smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc2cc(CC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC	13818038	PCQMYUIQDLAOSQ-UHFFFAOYSA-N	396.576	5.518	5	1	GKBF	
CCOC(=O)Nc1ccc2c3cccc4c3c(c3ccccc3n4C)[n+](C)c2c1	29135316	LPJPHDAJJPYVRZ-UHFFFAOYSA-O	384.459	5.031	5	1	GKBF	
CCCNCCCCNCCCCNCc1c2ccccc2cc2ccccc12	40393123	FDPDCOXPAXRSRQ-UHFFFAOYSA-N	391.603	5.232	5	1	GKBF	
O=[N+]([O-])c1cc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc2cc1F	587063181	HFEDEUVVKZNFHK-UHFFFAOYSA-N	397.793	5.510	5	1	GKBF	
CCCCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1[N+](=O)[O-]	587473387	SZZDKTRJMDULBX-NRFANRHFSA-N	399.443	5.138	5	1	GKBF	
Cc1ccc(C[N+](C)(C)[C@@H](C)CN2c3ccccc3Sc3ccccc32)cc1	40781905	CQKPVQYGQCAPQH-FQEVSTJZSA-N	389.588	6.263	5	1	GKBF	
CCCC(Br)(CCC)c1nc2c3cccnc3c3ncccc3c2[nH]1	586970270	CSBWRVRTRULREX-UHFFFAOYSA-N	397.320	5.850	5	1	GKBF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)c1	587239072	UNIJIJBKMNYUHO-UHFFFAOYSA-N	391.406	5.220	5	1	GKBF	
OC(c1ccccc1)(c1ccccc1)[C@@H]1C[N+]2(CCc3ccccc3)CCC1CC2	40917566	SBTDSNWJDFCNDD-QRXISGLASA-N	398.570	5.022	5	1	GKBF	
Cc1c(C)c2c3c(C)c(C)c(=O)c4c(O)cc(C)c(c5c(C)cc(O)c(c1=O)c52)c43	13327215	NMYCVZSCSORTJT-UHFFFAOYSA-N	398.458	5.157	5	1	GKBF	biogenic
Cc1cc(Br)c2nc(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)[nH]c2c1	587264119	BNSLLQMCGSDSCY-UHFFFAOYSA-N	398.216	5.469	5	1	GKBF	
O=c1c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2[nH]c2cc(F)cc(F)c12	1911574627	KKTDWLSRJTUQLL-UHFFFAOYSA-N	391.295	5.525	5	1	GKBF	
CCO[C@H](C)c1nc(C)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)s1	587014834	RMKMGJXZQMKXDQ-GFCCVEGCSA-N	389.484	5.189	5	1	GKBF	
CN(CCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1	28640677	VUBALVZUDJIWHQ-UHFFFAOYSA-N	387.479	5.237	5	1	GKBF	in-vivo
c1ccc(-c2ccccc2Cc2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	587959255	OWIXBSHEHFGBCG-UHFFFAOYSA-N	386.458	5.917	5	1	GKBF	
O=C(Oc1cc(O)c2c(=O)c3ccccc3oc2c1)c1ccc2ccccc2c1	653716266	JLJZDDPQQNVJAF-UHFFFAOYSA-N	382.371	5.024	5	1	GKBF	
CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)ccc(O)c3oc12	14781091	UKDOKBDBEGCYLQ-UHFFFAOYSA-N	380.440	5.080	5	1	GKBF	biogenic
CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3[N+](=O)[O-])cc2)cc1	28349132	JUGCXFPSHBSZOQ-UHFFFAOYSA-N	375.428	5.207	5	1	GKBF	
O=c1[nH]c2ccc(CCCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12	28525871	ANKUJWLWOYNWFQ-UHFFFAOYSA-N	394.518	5.403	5	1	GKBF	
CN1CCCC[C@H]1C[C@@H](O)c1cc2ccccc2c2cc(Br)ccc12	169339388	RRWKFRVXKDRBGB-HTAPYJJXSA-N	398.344	5.663	5	1	GKBF	
C[C@@H](N=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	169728271	GJLTWZKOJDQKMX-LLVKDONJSA-N	390.827	5.132	5	1	GKBF	
COc1cccc(N(C)c2cccc(OC)c2-c2ccc([N+](=O)[O-])cc2C)c1	1857608293	NCKCRODJRVUXGL-UHFFFAOYSA-N	378.428	5.355	5	1	GKBF	
Cc1ccc([C@@H]2N=C(c3ccc([N+](=O)[O-])cc3)Oc3ccc4ccccc4c32)cc1	84731333	KWIHUUGHUSDJDG-DEOSSOPVSA-N	394.430	5.985	5	1	GKBF	
Cc1ccc(SCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c(C)c1	586964158	WXMMDYGMABTIEC-UHFFFAOYSA-N	392.278	5.143	5	1	GKBF	
O=C1C[C@H](c2c(O)ccc3cc([N+](=O)[O-])ccc23)Oc2c1ccc1c2CCCC1	587511555	HSKCQUVRJMYCJI-OAQYLSRUSA-N	389.407	5.039	5	1	GKBF	
CCOC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@@H]1c1ccc([N+](=O)[O-])cc1	103232768	HMZQHZXSOPYMJK-OAQYLSRUSA-N	389.407	5.109	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2O)cc1	587627631	GETOMHMOVDOZMI-UHFFFAOYSA-N	390.239	5.486	5	1	GKBF	
CC[C@H](CC[C@H](C)[C@@]1(C)CCc2c1ccc1c2ccc2c(C)cccc21)C(C)C	2356493105	JPOMZNDQSIGYTO-DKGMKSHISA-N	386.623	8.604	5	1	GKBF	
CCCC[C@H]1CC[C@H](c2ccc(-c3nc4c([N+](=O)[O-])cncc4[nH]3)cc2)CC1	586879890	ITLVQTXOGISATB-WKILWMFISA-N	378.476	5.997	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cnc5ccccc5c4[nH]3)c2)cc1	587273020	YWPQMKBUDRLAIP-UHFFFAOYSA-N	382.379	5.479	5	1	GKBF	
Cc1cc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2cc1Cl	587274125	YWEYBNYEGRNVJP-UHFFFAOYSA-N	379.803	5.892	5	1	GKBF	
COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cc2ccccc2c2ccccc12	253634624	SOXPTPGDKHUPLJ-YEYSECDXSA-N	383.491	5.032	5	1	GKBF	
Clc1cc2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2cn1	587084808	HEHNQIUOAFEOJZ-UHFFFAOYSA-N	381.826	5.528	5	1	GKBF	
COc1ccc(-c2ccc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c(F)c2)c(F)c1	587151815	IVYUEGRAPAICKM-UHFFFAOYSA-N	381.338	5.092	5	1	GKBF	
Cc1nc2cccc3c2c(c1Cc1ccccc1[N+](=O)[O-])-c1ccccc1C3=O	587104746	HZUPCLWWECITKS-UHFFFAOYSA-N	380.403	5.254	5	1	GKBF	
C[n+]1c(/C=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)ccc2ccccc21	40846660	BLDXMXFOFIJCEL-MDZDMXLPSA-N	391.834	5.656	5	1	GKBF	
c1ccc2c(c1)ccc1c2c2nc3ccccc3nc2n1CCN1CCCCC1	66078807	JJYJEPGJABUGEI-UHFFFAOYSA-N	380.495	5.377	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)ccc1Cl	587048870	ZOWYZDBYIZFCBY-DUXPYHPUSA-N	385.704	5.453	5	1	GKBF	
O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587644836	CVPWDIGMCOCPQN-UHFFFAOYSA-N	384.313	5.479	5	1	GKBF	
O=[N+]([O-])c1ccc(NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1	1857654200	MCHGZWMTHAETQQ-UHFFFAOYSA-N	390.424	5.212	5	1	GKBF	
Cc1ccc2nc3ccccc3c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2c1	587523881	IAZCXLRADPLHMX-VWLOTQADSA-N	393.486	6.282	5	1	GKBF	
CC/C(=C/c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)c1ccc(C)cc1	587965605	CFIGGVMWBLJNCE-BENRWUELSA-N	386.249	5.493	5	1	GKBF	
CC[C@@H](C)Nc1ncc(-c2nc(C)c(C)s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163798	CDRODSZMRFSVCD-LLVKDONJSA-N	383.477	5.003	5	1	GKBF	
O=C1C[C@@H](c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)Oc2c1ccc1c2CCCC1	587503695	CBMCDYWFDOWAKS-SFHVURJKSA-N	391.345	5.199	5	1	GKBF	
C[C@]1(c2cc3ccccc3c3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3	587523407	LRPZXCNCDGXBHF-MUUNZHRXSA-N	392.498	6.752	5	1	GKBF	
COc1ccc2c(c1)C[C@@H](c1nc3c4ccccc4c4ccccc4c3[nH]1)CC2	587947578	YEMYEABNOPOJIL-KRWDZBQOSA-N	378.475	6.150	5	1	GKBF	
CC/C(=C/c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)c1ccc(C)cc1	587966448	HQNRWBFWCJSQSK-WQLSENKSSA-N	386.249	5.493	5	1	GKBF	
CN(C)CCNc1ccccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21	1857605133	DKRBFRMLMQNRCY-UHFFFAOYSA-N	385.467	5.138	5	1	GKBF	
O=C1C[C@@H](c2cc([N+](=O)[O-])c(Cl)cc2Cl)Oc2c1ccc1c2CCCC1	587501735	CWXYFLLCFIBEQR-SFHVURJKSA-N	392.238	5.487	5	1	GKBF	
CC(C)c1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C(=O)C(F)(F)F)cc1	587644686	ASJHBVILWPLWJK-UHFFFAOYSA-N	376.334	5.612	5	1	GKBF	
Cc1c(-c2cccc([N+](=O)[O-])c2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586987338	NAHJBKHVEXZSMI-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
CC[C@@H](Oc1ccccc1Cl)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587062236	OSLRGCKHCYEDPU-HXUWFJFHSA-N	388.858	5.843	5	1	GKBF	
CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)CCCO	2356603500	IXMBIKPYQQTHKK-RUZDIDTESA-N	396.615	6.764	5	1	GKBF	
COc1ccc2c(c1)C(=O)c1c-2c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc12	299825213	XMJYTLLBNZMATP-JXMROGBWSA-N	398.374	5.126	5	1	GKBF	
CCN(CC)CCCn1c2ccccc2c2sc3cc(Cl)ccc3c(=O)c21	43019397	COKJSKNKPBJPMF-UHFFFAOYSA-N	398.959	5.755	5	1	GKBF	
O=[N+]([O-])c1cc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2cc1Cl	587145539	MDPDPTCTQYIYKN-UHFFFAOYSA-N	385.757	5.737	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(C(F)(F)Br)c(Cc3ccccc3)c12	587645000	GVCKWWDEVICTMZ-UHFFFAOYSA-N	381.176	5.111	5	1	GKBF	
Cc1cc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2cc1Br	587048036	PHQUPJSETIGYHI-HWKANZROSA-N	392.640	5.366	5	1	GKBF	
O=c1oc2ccccc2c2nc3c(ccc4cc[nH]c43)c(-c3ccc(O)cc3)c12	1911581377	VMJFRACONAHCJB-UHFFFAOYSA-N	378.387	5.348	5	1	GKBF	
Cc1c(-c2nc3cc(Cl)cc(C)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586979348	AZYFDERVZYZUFZ-UHFFFAOYSA-N	380.629	5.171	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1F	587139620	MIMIODWJEZMHHH-UHFFFAOYSA-N	377.656	5.089	5	1	GKBF	
Cc1c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cccc1[N+](=O)[O-]	587261186	XRGGIZBWTLKKOL-UHFFFAOYSA-N	389.255	5.484	5	1	GKBF	
Cc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)o2)cc1	653854557	SLCXILKOJSBFAL-UHFFFAOYSA-N	395.362	5.264	5	1	GKBF	
Cc1ccc2cc([C@H](O)C[C@@H]3CCCCN3)c3ccc(C(F)(F)F)cc3c2c1	169339500	NSHGIJRPPTXPFS-HTAPYJJXSA-N	387.445	5.886	5	1	GKBF	
COc1cc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2cc1F	587135996	USSLJEYMWSVKSJ-UHFFFAOYSA-N	395.365	5.400	5	1	GKBF	
CCCc1c(-c2cc(Br)ccc2F)[nH]c2cccc([N+](=O)[O-])c12	587645700	BGLRSMCXWAFVNW-UHFFFAOYSA-N	377.213	5.597	5	1	GKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cccc(F)c1[N+](=O)[O-]	587854513	GDPOYOVIDWHNPI-UHFFFAOYSA-N	396.205	5.292	5	1	GKBF	
Cc1ccc(-c2ccc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c(Cl)c2)cc1F	587147355	NLZNKBFOXMIGFW-UHFFFAOYSA-N	381.794	5.906	5	1	GKBF	
O=C(/C=C\c1nc2c3ccccc3c3ccccc3c2[nH]1)Nc1ccc(F)cc1	587166433	CPIOVPJFBBZJIN-YPKPFQOOSA-N	381.410	5.660	5	1	GKBF	
OC[C@@H]1C[C@H](c2ccc3ccc4cccc5ccc2c3c45)N(Cc2ccccc2)O1	28567719	SUHJKEJKKLIINW-WIOPSUGQSA-N	393.486	5.824	5	1	GKBF	
CCN(CC)CCC[C@H](C)Nc1ccc2cc3c4ccccc4nc-3n(C)c2c1	101691227	QTWSBHBHMVBKDR-SFHVURJKSA-N	388.559	5.754	5	1	GKBF	
O=C1/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1	474602215	AQOPKQZDRIMOPX-HZFIRUDTSA-N	382.419	5.238	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(cnc5ccccc54)[nH]3)cc2)cc1	587272389	RUFHEATYVJNZBB-UHFFFAOYSA-N	382.379	5.479	5	1	GKBF	
CC(C)c1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc([N+](=O)[O-])ccc23)cc1	587645489	WSQCXZFZLHJMGQ-UHFFFAOYSA-N	376.334	5.449	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)O2	587377778	ZEAAKPZNNDQVJK-IBGZPJMESA-N	398.802	5.105	5	1	GKBF	
O=[N+]([O-])c1cc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2cc1Cl	587032610	LHOANQQHDXPBTH-UHFFFAOYSA-N	384.848	5.132	5	1	GKBF	
O=C(O)c1cc(-c2ccccc2)nc2cc(Nc3ccc([N+](=O)[O-])cc3)ccc12	103292399	JIYLMTBRTWOKHJ-UHFFFAOYSA-N	385.379	5.252	5	1	GKBF	
Clc1ccc2ccn(Cc3nc4c5ccccc5c5ccccc5c4[nH]3)c2c1	587079614	JLLZBMXPIQJZLM-UHFFFAOYSA-N	381.866	6.526	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)([C@H](C)c2ccc([N+](=O)[O-])c(Cl)c2)N1	962961533	XNXQYKMXNZDNCY-QCPUYCGNSA-N	397.906	5.673	5	1	GKBF	
CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc3c(O)ccc(O)c3c(=O)c2c1O	15120680	TWEXJIOSYZXWGT-NTUHNPAUSA-N	396.439	5.004	5	1	GKBF	biogenic,in-vivo
CCC[C@H](C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12	95560093	GHTJAVZFEZREIC-SFHVURJKSA-N	379.507	6.908	5	1	GKBF	
CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc([N+](=O)[O-])c4)cc3)[C@@H]1C2	95562598	PYUVCMAWLPUXSH-UPVQGACJSA-N	391.535	5.831	5	1	GKBF	
O=c1cc(NC2CCN(Cc3ccccc3)CC2)oc2c1ccc1ccccc12	101034418	GKVPZMWJPKUMPZ-UHFFFAOYSA-N	384.479	5.023	5	1	GKBF	
CCO[C@@H](C)c1nc(C)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)s1	587014956	USJSQUCWGPAMKP-LBPRGKRZSA-N	389.484	5.189	5	1	GKBF	
COc1cc2cc(C3=CC[N@@+](C)(Cc4ccccc4)CC3)sc2cc1OC	253638664	NNBUDCTZXKSTRQ-XMMPIXPASA-N	380.533	5.352	5	1	GKBF	
O=[N+]([O-])c1cccc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c12	587070522	HOEUZCSUIIJJCW-UHFFFAOYSA-N	385.210	5.507	5	1	GKBF	
CCOc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1[N+](=O)[O-]	587104718	HXUKNCYNRWMTNX-UHFFFAOYSA-N	396.402	5.420	5	1	GKBF	
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CCO	2356480626	KGPLKUXNSHQNHF-UHFFFAOYSA-N	378.600	7.735	5	1	GKBF	
CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccccc4)cc-3oc2c1	102892532	ZDNCMNRXKKHIBI-SLEBQGDGSA-N	393.490	6.164	5	1	GKBF	
C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(F)c([N+](=O)[O-])cc4[nH]3)c21	587031054	NVZYUMSWRAIRPB-LLVKDONJSA-N	396.447	5.569	5	1	GKBF	
c1coc(-c2nc(Cc3nc4c5ccccc5c5ccccc5c4[nH]3)cs2)c1	587016759	DBQCMUYHKMLRKQ-UHFFFAOYSA-N	381.460	6.177	5	1	GKBF	
O=[N+]([O-])c1ccc2[nH]nc(NCc3ccccc3Cl)c2c1Oc1ccccc1	28460840	KXTHLSBZUJKLPH-UHFFFAOYSA-N	394.818	5.529	5	1	GKBF	
Cc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(O)c([N+](=O)[O-])c1	587105251	VDONZUUWJFMHPL-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
CSc1ccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2c1	587272552	VCRHYCXCAQVTGD-UHFFFAOYSA-N	377.425	5.652	5	1	GKBF	
C[N@+]1(CCOC(=O)[C@H](c2ccccc2)[C@@H]2C=CCC2)CCCC12CCCCC2	653702317	WULFEGPMCRCHNR-JQYIIUTOSA-N	382.568	5.223	5	1	GKBF	
Cc1oc2c(c1C)c(C)c(O)c1c3c4c(c(C)c(=O)cc-4oc12)[C@H](C)[C@H](C)O3	14638540	WEDPJEXRPYHODY-PELKAZGASA-N	378.424	5.468	5	1	GKBF	biogenic
COc1cc2nc3occc3c(Sc3ccc([N+](=O)[O-])cc3)c2cc1OC	29044325	APWNHOHQCBNSOI-UHFFFAOYSA-N	382.397	5.058	5	1	GKBF	
CCC(=O)C(CCCCCCOc1ccc([N+](=O)[O-])cc1Cl)C(=O)CC	32138838	HYINRXBYDFKNRE-UHFFFAOYSA-N	383.872	5.152	5	1	GKBF	
Cc1oc(-c2ccsc2)nc1Cc1nc2c3cccnc3c3ncccc3c2[nH]1	587027564	VRONAMWBFMRDBD-UHFFFAOYSA-N	397.463	5.275	5	1	GKBF	
CC1(C)CC2=Nc3ccccc3N[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)C2=C(O)C1	104076510	TVZHCAYLIFUPSI-FQEVSTJZSA-N	397.862	6.120	5	1	GKBF	
O=C(Nc1ccccc1)c1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1	587243563	GHVBEYMZRCOSQY-UHFFFAOYSA-N	392.802	5.044	5	1	GKBF	
O[C@@H](c1cc(C(F)(F)F)nc2c1cc(Cl)c1ccccc12)[C@@H]1CCCCN1	27524087	FAKUAQVRNOSGHT-LPHOPBHVSA-N	394.824	5.236	5	1	GKBF	
COc1ccccc1-c1ccc(C[N+](C)(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)cc1	95564669	MHHBVNKAWKCUTO-UPVQGACJSA-N	376.564	5.931	5	1	GKBF	
C[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)N(CC1CCCCC1)c1ccsc1)C2	101152193	SCCICKWCGZZTCM-RTBURBONSA-N	377.574	5.041	5	1	GKBF	
Cc1cc2c(cc1C)N[C@H](c1ccc([N+](=O)[O-])o1)C1=C(O)CC(C)(C)CC1=N2	103935662	XHANXUPXRMHBJX-HXUWFJFHSA-N	381.432	5.676	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1F	587139647	NNSGGAQTINMVDI-UHFFFAOYSA-N	394.111	5.603	5	1	GKBF	
Cc1c2c(c3oc4cc(=O)c(C)c5c-4c(c3c1O)O[C@H](C)[C@@H]5C)CO[C@H](C)[C@H]2C	2356339299	IMRZYAHXIQTVBH-RDBQEKCUSA-N	394.467	5.127	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1cccc3ccc4ccccc4c13)CC2=O	587480402	JZZNGBZXDJJYLX-DEOSSOPVSA-N	382.459	6.358	5	1	GKBF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1Cl	587860735	AFEWCFRDFVFJMC-UHFFFAOYSA-N	397.740	5.128	5	1	GKBF	
COc1cccc(-c2cc(O)cc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c2)c1	587933618	SUCSEAPUHSFYQT-UHFFFAOYSA-N	395.802	5.173	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1cc2c(Cl)cccc2c2ccccc12	169339609	LMBSSNRMRDYHHO-XMMPIXPASA-N	383.963	6.582	5	1	GKBF	
Cc1cc(Cl)cc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc12	587272678	XPSXBTCIZPAKDU-UHFFFAOYSA-N	379.803	5.892	5	1	GKBF	
O=C1C[C@@H](c2cccc3nc4ccccc4nc23)Oc2c1ccc1c2CCCC1	587524761	KBNRDFUMIUMHRN-QHCPKHFHSA-N	380.447	5.368	5	1	GKBF	
CC(C)=CCCC(C)=CCOc1cc(O)c2c(=O)c3c(O)cc(C)cc3oc2c1	2356658391	QVIUVRLKQOTQKE-UHFFFAOYSA-N	394.467	5.737	5	1	GKBF	
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CCO	2356752687	KHRMILHGYZCIRJ-UHFFFAOYSA-N	378.600	7.569	5	1	GKBF	
CCN(CC)CCn1c2ccccc2c2sc3cc(Cl)ccc3c(=O)c21	43075641	REUVHUYCPXZCFG-UHFFFAOYSA-N	384.932	5.365	5	1	GKBF	
C[C@H]1CCc2sc(-c3nc4c([N+](=O)[O-])c(Br)ccc4[nH]3)cc2C1	587033605	KHYFEDLTZQCUJZ-QMMMGPOBSA-N	392.278	5.087	5	1	GKBF	
O=[N+]([O-])c1cccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2nc3ccccc3[nH]2)c1	587647707	NKBOQLKXZLFZRD-UHFFFAOYSA-N	399.366	5.195	5	1	GKBF	
O=[N+]([O-])c1c(Br)ccc2nc(/C=C\c3cccc4ccccc34)[nH]c12	587970014	XUKIWPNJFOYJMU-FLIBITNWSA-N	394.228	5.557	5	1	GKBF	
O=C1c2cccc(Cl)c2C(Cc2ccc([N+](=O)[O-])cc2)c2c(Cl)cccc21	64453719	DNVHPHKMHXPFBR-UHFFFAOYSA-N	398.245	5.821	5	1	GKBF	
COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3Cl)oc12	299863655	PMJMPNKCZAXICI-UHFFFAOYSA-N	396.826	5.292	5	1	GKBF	
Cc1ccc(-c2ccc(-c3nc4c([N+](=O)[O-])cc(Br)cc4[nH]3)cc2)o1	586903012	KMKKGGRXDQRELA-UHFFFAOYSA-N	398.216	5.469	5	1	GKBF	
O=C(/C=C/c1nc2c3ccccc3c3ccccc3c2[nH]1)Nc1ccc(F)cc1	587166431	CPIOVPJFBBZJIN-BUHFOSPRSA-N	381.410	5.660	5	1	GKBF	
Cc1c2c(nc3cnc4ccccc4c13)-c1cc(Br)ccc1OC2	1857767100	SENHXBIOYZHPSC-UHFFFAOYSA-N	377.241	5.413	5	1	GKBF	
CCN(CC)CCn1nc2c3ccccc3oc3c4c(cc1c32)OC(C)(C)C=C4	26577200	RZGSNWCMCJKRBB-UHFFFAOYSA-N	389.499	5.462	5	1	GKBF	
Fc1ccc(Cl)cc1Nc1nc2c(-c3nc[nH]n3)cccc2c2cnccc12	73157221	GIHUWFBQWLLTIZ-UHFFFAOYSA-N	390.809	5.104	5	1	GKBF	
O=[N+]([O-])c1cccc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c12	586974982	ICOAETUXKVYHEB-UHFFFAOYSA-N	387.020	5.207	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc3ccc4cccc5ccc1c3c45)O2	587406476	RPNGZEBFGAOGTJ-MHZLTWQESA-N	391.470	6.355	5	1	GKBF	
CCOC(=O)c1c(-c2cc(Cl)ccc2Cl)[nH]c2cc([N+](=O)[O-])ccc12	587644629	IWSPCPUMYBXMCZ-UHFFFAOYSA-N	379.199	5.227	5	1	GKBF	
CCc1n[nH]c(CC)c1CCCCCCOc1ccc([N+](=O)[O-])cc1Cl	27763033	UVBFBHQBDCONNU-UHFFFAOYSA-N	379.888	5.278	5	1	GKBF	
CCOc1ccc(-c2oc3c(ccc4ccccc43)c(=O)c2O)cc1OCC	73386518	TWOKVEUSGKJMTC-UHFFFAOYSA-N	376.408	5.116	5	1	GKBF	
CN1CCCC[C@H]1[C@@H](O)c1cc2ccccc2c2cc(Br)ccc12	169331696	YCWVFTQLVFWLNR-SFTDATJTSA-N	384.317	5.273	5	1	GKBF	
Cc1c2c(c3oc4c(C)c(=O)c(C)c5c-4c(c3c1O)O[C@H](C)[C@@H]5C)O[C@H](C)[C@@H]2C	2356800988	QJDDQSZMWXCPGJ-QYAIJTBZSA-N	394.467	5.297	5	1	GKBF	
CC(C)=CCc1c(O)cc2oc3cc(C)c(O)c(CC=C(C)C)c3c(=O)c2c1O	238772221	QTDMGAWIBXJNRR-UHFFFAOYSA-N	394.467	5.389	5	1	GKBF	
Clc1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c2ccccc2n1	587085602	WGWFURUKVOKPNY-UHFFFAOYSA-N	381.826	5.528	5	1	GKBF	
O=C(c1ccc(Cl)cc1)c1c(-c2ccccc2O)[nH]c2cc([N+](=O)[O-])ccc12	587644660	JZLCCECMFMMSOV-UHFFFAOYSA-N	392.798	5.333	5	1	GKBF	
CCN(CC)C[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(Cl)ccc12	169337824	MDXPSJCVGYVRMT-FQEVSTJZSA-N	396.745	6.328	5	1	GKBF	
FC(F)(F)c1ccccc1Cc1nc2cc3nc4ccccc4nc3cc2[nH]1	587109144	YPSZIVAVZMHPPL-UHFFFAOYSA-N	378.357	5.269	5	1	GKBF	
O=C(c1ccc(OC(F)(F)F)c(Cl)c1)c1coc2cc([N+](=O)[O-])ccc12	587279838	CTCUIEQHEBANQB-UHFFFAOYSA-N	385.681	5.124	5	1	GKBF	
CC[C@H](CC[C@H](C)[C@@]1(C)CCc2c1ccc1c2ccc2cc(C)ccc21)C(C)C	2356453156	PONYOPSWHYCRKW-DKGMKSHISA-N	386.623	8.604	5	1	GKBF	
CCN(CC)CCCNc1[nH]cc(C)c2nc3c(ccc4cc(OC)ccc43)c1-2	101201581	WRBLYKXVOBUNNX-UHFFFAOYSA-N	390.531	5.282	5	1	GKBF	
Fc1cc(C(F)(F)F)ccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587108946	DDPWDMGOFPYHEJ-UHFFFAOYSA-N	382.320	5.484	5	1	GKBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1Oc1ccc2cc(Br)ccc2c1	587643544	GFQMZSMBTGIWDW-UHFFFAOYSA-N	397.228	6.093	5	1	GKBF	
CCC(CC)Nc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CCCC21CCCCC1	38896082	ZBTHOPZGQIUUKJ-UHFFFAOYSA-N	375.469	5.642	5	1	GKBF	
CC[C@H](C)c1ccc2[nH]c(C)c(-c3ccc(Br)cc3[N+](=O)[O-])c2c1	587638984	MBCPUZIYMWDNKC-NSHDSACASA-N	387.277	6.328	5	1	GKBF	
COC(=O)/C=C\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)O	238752769	RAFGELQLHMBRHD-QKLRQNKSSA-N	394.511	5.810	5	1	GKBF	
c1ccc(C[C@H]2N[C@H](c3nc4c5ccccc5c5ccccc5c4[nH]3)CS2)cc1	587040925	JQOFFHMIVIUUAD-VXKWHMMOSA-N	395.531	5.816	5	1	GKBF	
CC(C)Oc1ccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1	587273046	ZGACIISLPSAACO-UHFFFAOYSA-N	389.411	5.718	5	1	GKBF	
CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)c2c1	587643028	QQJALJQEGPKOMP-LBPRGKRZSA-N	381.432	5.159	5	1	GKBF	
COc1cccc(C2(c3nc4c5ccccc5c5ccccc5c4[nH]3)CCCC2)c1	587933798	VMCPYMQXAZRKIP-UHFFFAOYSA-N	392.502	6.738	5	1	GKBF	
Cc1ccc2cc([C@@H](O)C[C@@H]3CCCCN3)c3ccc(C(F)(F)F)cc3c2c1	169339499	NSHGIJRPPTXPFS-JTSKRJEESA-N	387.445	5.886	5	1	GKBF	
O=C(Nc1ccccc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1	473089704	SPHFMYWMEYSLDD-UHFFFAOYSA-N	380.385	5.109	5	1	GKBF	
COc1cc2cc(CN3CCC[C@H]3C)c3cc(OC)c(OC)cc3c2cc1OC	103296151	QUISZXSABMBXEJ-OAHLLOKOSA-N	395.499	5.012	5	1	GKBF	
COc1ccc(-c2cccc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c2)cc1O	587786139	ILIAYIJVZDRYRU-UHFFFAOYSA-N	395.802	5.173	5	1	GKBF	
Cc1ccc(C(=O)C[C@@H](Nc2cccc([N+](=O)[O-])c2)c2cccc(F)c2)cc1	49803831	RVMQWZWBBBUEFH-OAQYLSRUSA-N	378.403	5.469	5	1	GKBF	
O=c1c2ccccc2oc2cc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)cc12	64491732	UAZPKVGRYLIMBQ-UHFFFAOYSA-N	380.399	5.691	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c3ccccc3c(Cl)c3ccccc13)O2	587380277	SKLVJTBOHDACRF-NRFANRHFSA-N	387.866	6.244	5	1	GKBF	
O=C1C[C@@H](c2c3ccccc3cc3ccccc23)Oc2c1ccc1c2CCCC1	587523450	IXGBCFMWEPSUTA-VWLOTQADSA-N	378.471	6.578	5	1	GKBF	
Cc1ccc2c(c1)N[C@@H](c1ccccc1[N+](=O)[O-])[C@H]1C(=O)CC(C)(C)CC1=N2	169722115	ZBVGUGZNTDDCOP-RTWAWAEBSA-N	377.444	5.148	5	1	GKBF	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	586882429	SUYCXTGTTUGBMX-UHFFFAOYSA-N	392.458	5.798	5	1	GKBF	
C[C@]1(c2cc([N+](=O)[O-])c(Cl)s2)CC(=O)c2ccc3c(c2O1)CCCC3	587532381	PZTQUYHKJCXIJZ-GOSISDBHSA-N	377.849	5.069	5	1	GKBF	
CC/C(=C\c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)c1ccc(C)cc1	587966450	HQNRWBFWCJSQSK-XYOKQWHBSA-N	386.249	5.493	5	1	GKBF	
Cn1c2nc3ccccc3c-2c(Nc2ccc(C(F)(F)F)cc2)c2ccccc21	103172052	RIVGSTFBYYCENV-UHFFFAOYSA-N	391.396	6.594	5	1	GKBF	
CCCN(CCC)C[C@H](O)c1cc2cc(Cl)ccc2c2cc(Cl)ccc12	169337836	NBVWGFHPGIGNGH-QFIPXVFZSA-N	390.354	6.455	5	1	GKBF	
c1ccc2nc3cc4[nH]c(-c5ccc(-c6nccs6)s5)nc4cc3nc2c1	587023856	QQPAKADZAUQMFL-UHFFFAOYSA-N	385.477	5.511	5	1	GKBF	
CCc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(O)c([N+](=O)[O-])c1	587105161	QUAARHCAWJCWQI-UHFFFAOYSA-N	396.402	5.289	5	1	GKBF	
COc1ccc(-c2cccc(-c3nc4cccc([N+](=O)[O-])c4[nH]3)c2C)c(OC)c1	587928567	DOXCJMXAYWNMDH-UHFFFAOYSA-N	389.411	5.131	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2cnc(N(Cc3ccccc3)c3ccccc3)s2)cc1	71296494	SWCAEDQRSVWPPA-UHFFFAOYSA-N	387.464	6.057	5	1	GKBF	
O=C1c2ccccc2-c2cc(-c3ccc(Cl)c([N+](=O)[O-])c3)nc3cccc1c23	587103882	MMCRLGWDWAWXGE-UHFFFAOYSA-N	386.794	5.675	5	1	GKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cc(Cl)c(Cl)cc2[nH]1	587110280	YJLUGXDZILAKCG-UHFFFAOYSA-N	390.148	5.388	5	1	GKBF	
O=[N+]([O-])C[C@H](c1ccccc1F)c1c(-c2ccccc2)[nH]c2cc(F)ccc12	1857573453	MWAJPKOLYIAOKQ-GOSISDBHSA-N	378.378	5.522	5	1	GKBF	
Cc1ccc2c([C@@H](C[N+](=O)[O-])c3cccs3)c(-c3ccc(Cl)cc3)[nH]c2c1	1857574934	LFTHIJPVAAXJQV-KRWDZBQOSA-N	396.899	6.267	5	1	GKBF	
O=[N+]([O-])c1c(OCc2ccccc2)ccc(-c2cc3c4c(cccc4n2)CC3)c1O	587211391	QITOYGPNOUQWHX-UHFFFAOYSA-N	398.418	5.193	5	1	GKBF	
COc1ccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1	49807673	ZZZQZZTYLVXHSC-OAQYLSRUSA-N	382.460	5.237	5	1	GKBF	
Cc1ccc2c(=O)c3cccc(CC(=O)Nc4cccc(Cl)c4)c3oc2c1C	103299273	RVFRYZQRCDORBQ-UHFFFAOYSA-N	391.854	5.398	5	1	GKBF	
C[C@H](CSc1ccc(F)cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587171600	PSCJJVPDDXEBQG-OAHLLOKOSA-N	386.495	6.904	5	1	GKBF	
CN1CCCC[C@@H]1C[C@H](O)c1cc2ccccc2c2cc(Br)ccc12	221611276	RRWKFRVXKDRBGB-VGSWGCGISA-N	398.344	5.663	5	1	GKBF	
Cc1cc2[nH]c(/C=C\c3ccc(OCc4ccccc4)cc3)nc2cc1[N+](=O)[O-]	587784353	QSQUZIXMWLGRQW-XFXZXTDPSA-N	385.423	5.529	5	1	GKBF	
Cc1cc2[nH]c(CCCCCCCCCCCCC(=O)O)nc2cc1[N+](=O)[O-]	587957193	HYDQFRAOBFDURQ-UHFFFAOYSA-N	389.496	5.698	5	1	GKBF	
COc1oc(CC/C(C)=C/C(C)=C/c2ccc([N+](=O)[O-])cc2)c(C)c(=O)c1C	138524400	QJCZWAGFDPHLHZ-QUMQEAAQSA-N	383.444	5.156	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)c(Cl)cc1Sc1ccccc1Br	299834340	LFFLAVFDDAUBLH-UHFFFAOYSA-N	379.062	5.815	5	1	GKBF	
Clc1ccc(-n2cccc2)cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587052509	CXQHOCLQHTXWTC-UHFFFAOYSA-N	395.853	5.770	5	1	GKBF	
CCOC(=O)c1c(-c2c(Cl)cccc2[N+](=O)[O-])[nH]c2ccc(F)c(Cl)c12	587627965	CXIFACGOLMZPAH-UHFFFAOYSA-N	397.189	5.366	5	1	GKBF	
O=C(Nc1ccccc1)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cccc(F)c12	587636268	UJULJOXKCCQMJS-UHFFFAOYSA-N	375.359	5.135	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)c(-n3c(Cl)nc4ccccc43)c12	587645311	PGRVYJHCXGEURM-UHFFFAOYSA-N	388.814	5.735	5	1	GKBF	
CCOP(=O)(OCC)[C@H](Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1	1646004	RZTGUESPNWQMKU-KRWDZBQOSA-N	382.328	5.111	5	1	GKBF	
COc1ccc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4	5567794	PLKQPRRVFTZBAE-UHFFFAOYSA-N	392.451	5.353	5	1	GKBF	endogenous,in-man
CC(C)c1ccc2nc3ccc(CCCCCCc4cccnc4)cn3c(=O)c2c1	27525456	XSAMKGLQFRFRTF-UHFFFAOYSA-N	399.538	5.712	5	1	GKBF	
C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)N(CC1CCCCC1)c1ccsc1)C2	101152183	SCCICKWCGZZTCM-OALUTQOASA-N	377.574	5.041	5	1	GKBF	
Clc1ccc(C2(c3nc4c5ccccc5c5ccccc5c4[nH]3)CCC2)cc1	587073433	FUYWNSZSPOBHGL-UHFFFAOYSA-N	382.894	6.993	5	1	GKBF	
O=C(O)c1ccccc1-c1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccc(Cl)cc1	587644694	KOFJOAJJBGAQCT-UHFFFAOYSA-N	392.798	5.762	5	1	GKBF	
O=C(O)COc1cccc(CCc2nc3c4ccccc4c4ccccc4c3o2)c1	13727463	DYDDXBAHKHWXNY-UHFFFAOYSA-N	397.430	5.383	5	1	GKBF	
C/C(=C\c1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)Nc1ccc(C(C)(C)C)cc1	103271138	ZZSWMTWNXNUKFI-SDNWHVSQSA-N	377.444	5.416	5	1	GKBF	
CCC(=O)N1c2ccccc2N=C2CCCC(O)=C2[C@H]1c1cccc([N+](=O)[O-])c1	103922108	ZFFFQJQAXFFIOV-JOCHJYFZSA-N	391.427	5.161	5	1	GKBF	
O[C@@H](CC[C@H]1CCCCN1)c1cc2ccc(Cl)cc2c2cc(Cl)ccc12	169338562	ZNWNACXHCYRJSS-VGSWGCGISA-N	388.338	6.256	5	1	GKBF	
O=[N+]([O-])c1ccc(F)cc1OCc1nc2c3ccccc3c3ccccc3c2[nH]1	587158746	HHPOXDLWEJRPOR-UHFFFAOYSA-N	387.370	5.496	5	1	GKBF	
Cc1cc(C)c(Nc2ccccc2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1	1857617677	FQOLFJDWLBCWOF-UHFFFAOYSA-N	377.400	5.839	5	1	GKBF	
COC(=O)c1ccc(-c2c3cccc(C)c3nc3c2[nH]c2c(C)cccc23)cc1	71317730	HEDYQMAIMKHNTM-UHFFFAOYSA-N	380.447	5.940	5	1	GKBF	
Cc1cc2nc(-c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2cc1[N+](=O)[O-]	587071120	LPUDUXXNYPYDKF-UHFFFAOYSA-N	393.830	5.679	5	1	GKBF	
Cn1c2c3ccccc3nc-2c(-n2c3ccccc3c3ccncc32)c2ccccc21	13411316	FNIFPETVAYSMHI-UHFFFAOYSA-N	398.469	6.323	5	1	GKBF	biogenic
CCN(CC)CCC[C@H](C)Nc1cc(Cl)cc2nc3ccc(OC)cc3cc12	44682029	SBPCESORRTYRJS-INIZCTEOSA-N	399.966	5.972	5	1	GKBF	investigational
CCCc1c(O)ccc2c1O[C@@H](c1cc([N+](=O)[O-])c(Cl)cc1Cl)CC2=O	587462321	YENHFTGTZVUSBU-QGZVFWFLSA-N	396.226	5.266	5	1	GKBF	
O=[N+]([O-])c1cc(Br)cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12	587965488	ULZZVKWCCFASCL-UHFFFAOYSA-N	388.265	5.073	5	1	GKBF	
O=C(Nc1ccc2cc3ccccc3cc2c1)Nc1cc(Cl)ccc1C(=O)O	13531924	HLRWVIIOKMXDKX-UHFFFAOYSA-N	390.826	5.989	5	1	GKBF	
O=[N+]([O-])c1cccc2nc(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)[nH]c12	587047567	LCOCDWBSRBLVGI-UHFFFAOYSA-N	384.222	6.112	5	1	GKBF	
COc1cccc(-c2cc(F)cc(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c2)c1	587160467	SUSSOWHTWOPMBG-UHFFFAOYSA-N	381.338	5.092	5	1	GKBF	
COc1cccc(-c2c(C)c(CC[C@@H](C)[N+](=O)[O-])nc3c2oc2ccccc23)c1	587362716	KTMVPLKNHCWXMQ-CQSZACIVSA-N	390.439	5.563	5	1	GKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4cc(Cl)c(F)c(F)c4[nH]3)c2)c1	587269534	FNVAPCJJSSPQOA-UHFFFAOYSA-N	386.745	5.132	5	1	GKBF	
O=C1C[C@@H](c2c(O)ccc3cc([N+](=O)[O-])ccc23)Oc2c1ccc1c2CCCC1	587511554	HSKCQUVRJMYCJI-NRFANRHFSA-N	389.407	5.039	5	1	GKBF	
COCCCc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587646628	YIAKJWAGUBYZLI-UHFFFAOYSA-N	378.350	5.341	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C=C/c3ccc(OCc4ccccc4)cc3)[nH]c2cc1F	587784908	VYRPRROQWUJXLL-DHZHZOJOSA-N	389.386	5.360	5	1	GKBF	
CC1=Nc2ccccc2S[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)C	100962428	JMTDMMSQEWHJDJ-LFVOPCPISA-N	384.457	5.729	5	1	GKBF	
Cc1nc(-c2c[nH]cc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cs1	587021781	QPOARNCAPOOFFZ-UHFFFAOYSA-N	380.476	6.296	5	1	GKBF	
Cc1cc(O)c(-c2ccc([C@@H](C)N(C)C)cc2)c2c1nc(O)c1c(C)cccc12	1857543985	LZDGMNVPGTXYLD-MRXNPFEDSA-N	386.495	5.706	5	1	GKBF	
O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccc2[N+](=O)[O-])o1	35259944	VUVQZGRXZQQJSL-UHFFFAOYSA-N	378.428	5.626	5	1	GKBF	
CC(=O)c1ccc(-c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)ccc2F)cc1	587139513	MVUHUYYBHOJRHP-UHFFFAOYSA-N	375.359	5.147	5	1	GKBF	
Oc1ccc(-c2ccccc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	586899474	YGQDLPXVJJTRJR-UHFFFAOYSA-N	388.430	5.699	5	1	GKBF	
COc1ccc(/C=C/c2cc(=O)oc3c2ccc2c(OC)cccc23)cc1OC	1857569353	AADXDYULLGOLEE-VQHVLOKHSA-N	388.419	5.142	5	1	GKBF	
Cc1ccc2c3c(c4c(nc13)-c1cc([N+](=O)[O-])ccc1CC4)-c1ccccc1C2=O	587098315	QBRWNEMPHDFLDN-UHFFFAOYSA-N	392.414	5.428	5	1	GKBF	
COc1cc2c3c(c1)O[C@](C)(c1cc4ccccc4c4ccccc14)[C@@H](C2)C3=O	587445168	IQATWNUPMXCPDO-BKMJKUGQSA-N	380.443	5.664	5	1	GKBF	
Cc1ccc2c([C@H](C[N+](=O)[O-])c3cccs3)c(-c3ccc(Cl)cc3)[nH]c2c1	1857574935	LFTHIJPVAAXJQV-QGZVFWFLSA-N	396.899	6.267	5	1	GKBF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cc2ccccc2c2ccccc12	169314121	SOXPTPGDKHUPLJ-LNJBHBMYSA-N	383.491	5.032	5	1	GKBF	
Cc1cc2[nH]c(/C=C/c3ccc(SC(F)(F)F)cc3)nc2cc1[N+](=O)[O-]	587125802	RLSQIAGEVBUISV-QPJJXVBHSA-N	379.363	5.562	5	1	GKBF	
Cc1ccccc1-c1ccc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587959575	PMMGCCJJLFXGFF-UHFFFAOYSA-N	398.509	7.436	5	1	GKBF	
CN1c2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(C)CC1(C)C	1911583130	SUVZRHVFMFADBQ-UHFFFAOYSA-N	398.532	5.300	5	1	GKBF	
CC1(C)CCC[C@]2(C)c3cc(O)c(OCc4cccc([N+](=O)[O-])c4)cc3CC[C@H]12	28568388	KQZRFUZNMCITBZ-ISKFKSNPSA-N	395.499	5.910	5	1	GKBF	
C1=Cc2cc3ccc([nH]3)c(-c3ccccc3)c3ccc(cc4nc(cc1n2)C=C4)[nH]3	38215368	AYLZMMKHYAYNKH-UHFFFAOYSA-N	386.458	6.323	5	1	GKBF	
COc1ccc2nc3c(C)c4ccn(CCCCC(=O)O)cc4c(C)c3c2c1	377813709	VHNWKMFCMQJQEY-UHFFFAOYSA-N	376.456	5.223	5	1	GKBF	
CC(C)c1[nH]c2ccc(F)c(Cl)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1	587631470	NDFUCVRMMGQSJY-UHFFFAOYSA-N	375.787	5.244	5	1	GKBF	
COc1ccc2sc(C(=O)c3coc4cc([N+](=O)[O-])ccc34)c(Cl)c2c1	587280754	XPRDQZAYZCRPJO-UHFFFAOYSA-N	387.800	5.449	5	1	GKBF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CC1	963232328	RKTFPFAFWMHHEL-VOIUYBSRSA-N	389.499	5.386	5	1	GKBF	
COc1ccc2c(c1)[C@]1(CC[N+](C)(C)C(=O)OC(C)(C)C)CCCC[C@@H]1C=C2	29481924	UYHGEWVUZLREBW-DVECYGJZSA-N	386.556	5.552	5	1	GKBF	
O=[N+]([O-])c1cncc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c12	587141456	TWFYXOSSXZWWCK-UHFFFAOYSA-N	398.394	5.104	5	1	GKBF	
c1ccc(C[n+]2ccc3c4c(nc5cc6c(cc53)OCO6)-c3ccccc3-c42)cc1	1772620970	KWLVJBQMYKQUEL-UHFFFAOYSA-N	389.434	5.100	5	1	GKBF	
CC[N+](CC)(CC)CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21	13740382	ZJEIORODHBMTRO-UHFFFAOYSA-O	399.667	6.015	5	1	GKBF	
Cc1cnc(-c2cnc(N[C@H]3CCCC[C@@H]3C)nc2-c2ccc([N+](=O)[O-])cc2)o1	82174185	MEUSKADXTPSKJR-UGSOOPFHSA-N	393.447	5.006	5	1	GKBF	
Cc1[nH]c2ccccc2c1[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl	84690079	ACNLXCIXYZWHOW-QFIPXVFZSA-N	391.858	6.239	5	1	GKBF	
Cc1ccc2c([C@@H](O)C[C@H]3CCCCN3)cc3ccc(C(F)(F)F)cc3c2c1	169339196	KTTOEPYOSIQWAR-VGSWGCGISA-N	387.445	5.886	5	1	GKBF	
CCOc1ccccc1-c1cccc(-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)c1	587780148	LXJCVSPDFZTMFR-UHFFFAOYSA-N	377.375	5.343	5	1	GKBF	
COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C(=O)O	33829935	RAFGELQLHMBRHD-UEORIJHISA-N	394.511	5.810	5	1	GKBF	biogenic,in-vitro
O=[N+]([O-])c1cc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc2cc1Cl	587083211	JSIOZYRBGGBZIS-UHFFFAOYSA-N	393.617	5.647	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(Cl)ncc3[nH]2)cc([N+](=O)[O-])c1	587136390	ZNUHCRWCPCUEIP-UHFFFAOYSA-N	382.782	5.301	5	1	GKBF	
Cc1cc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc2cc1Br	587264944	KIOGGCSJWZFFDQ-UHFFFAOYSA-N	398.216	5.469	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3c(C)cnc(Cl)c3[nH]2)cc([N+](=O)[O-])c1	587135531	GBUFFLOYGKUBPF-UHFFFAOYSA-N	396.809	5.609	5	1	GKBF	
O=[N+]([O-])c1ccc([C@H](c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)cc1	5974401	SDMAYONUBXMJRC-HXUWFJFHSA-N	378.819	5.078	5	1	GKBF	
O=C(Cn1cnc(-c2ccccc2)c1-c1ccccc1)c1ccc([N+](=O)[O-])cc1	7343968	UZMAWYBBUPCSEI-UHFFFAOYSA-N	383.407	5.008	5	1	GKBF	
CCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C	85590019	AHZCIODFJPNPKS-XBDLETADSA-O	396.592	5.460	5	1	GKBF	endogenous,in-man
O=[N+]([O-])c1ccc(NC(=S)Nc2nc3c(ccc4ccccc43)s2)cc1	103294844	PZLSJZLSXRBHII-UHFFFAOYSA-N	380.454	5.167	5	1	GKBF	
Cc1cc(C)c(Oc2nc(Nc3ccc([N+](=O)[O-])cc3)cn3ccnc23)c(C)c1	219786211	ONMAXWAOQLOZNF-UHFFFAOYSA-N	389.415	5.099	5	1	GKBF	
Cc1cc(Br)c2[nH]c(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1	587047728	LONCFXWQUJOZJS-HWKANZROSA-N	392.640	5.366	5	1	GKBF	
COc1ccc(C[C@H](C)c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1OC	587926707	NLHWJXDHFQDZRK-AWEZNQCLSA-N	398.466	5.023	5	1	GKBF	
CCCCCCSc1cc([N+](=O)[O-])ccc1N(CCCCCC)C(C)=O	1772613106	LTNQOZVGMDEFTJ-UHFFFAOYSA-N	380.554	6.200	5	1	GKBF	
COc1cc2ccc3c4cc(OC)c(OC(C)C)cc4cnc3c2cc1OC	1629535	QRVXBBVLFBVRQB-UHFFFAOYSA-N	377.440	5.354	5	1	GKBF	
O=C(c1ccc(Cl)cc1)N1CCN=C1c1cc2ccccc2c2ccccc12	31908502	GJPAXUYMFCDAKE-UHFFFAOYSA-N	384.866	5.549	5	1	GKBF	
O=C1c2ccccc2-c2cc(-c3cc(Cl)ccc3[N+](=O)[O-])nc3cccc1c23	587103853	MCGZKBPLXXANRY-UHFFFAOYSA-N	386.794	5.675	5	1	GKBF	
Cc1nn(-c2ccccc2)c2ncc3c(Cl)c4cc(Cl)ccc4nc3c12	28975809	KEPCLKWLDNELJK-UHFFFAOYSA-N	379.250	5.737	5	1	GKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2cc(Br)ccc2c2ccccc12	169339455	DIEZALDNGVVPPF-IERDGZPVSA-N	384.317	5.321	5	1	GKBF	
CCCCCCC(=O)OCn1ccc2c(C)c3nc4ccccc4c3c(C)c2c1	377842373	NHDANFLKAZIINX-UHFFFAOYSA-N	388.511	6.431	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c2c1	586975902	GWKKGFYBQYWWNF-UHFFFAOYSA-N	387.020	5.207	5	1	GKBF	
COc1cc(F)ccc1-c1cccc(Cc2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)c1	587159731	VTMUQLXSUZOTIA-UHFFFAOYSA-N	395.365	5.016	5	1	GKBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1Cc1c[nH]c2ccc(Br)cc12	587644203	PPCGAZBBZXAXFJ-UHFFFAOYSA-N	384.233	5.219	5	1	GKBF	
CC1(C)[C@@H]2C=C(C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4)cc3)C[C@H]1C2	95564878	LDNOCAQYWZVECI-PKTZIBPZSA-N	380.983	6.576	5	1	GKBF	
CC(C)(C)c1[nH]c2ccc(F)c(Cl)c2c1Oc1ccc([N+](=O)[O-])cc1Cl	587627976	DESDIMNCUIAITO-UHFFFAOYSA-N	397.233	6.612	5	1	GKBF	
COc1ccc2[nH]c3c(C)cc4ccc(NCCN5CCCCC5)cc4c3c2c1	26170665	CYXKUXLLXVIWGV-UHFFFAOYSA-N	387.527	5.689	5	1	GKBF	
O[C@@H](c1cc(C(F)(F)F)nc2c1cc(Cl)c1ccccc12)[C@H]1CCCCN1	27524089	FAKUAQVRNOSGHT-APWZRJJASA-N	394.824	5.236	5	1	GKBF	
Cc1ccc(Oc2ccc(NC(=O)c3cc(Cl)ccc3O)cc2[N+](=O)[O-])cc1	169339426	HHEZAUYYSJUVLT-UHFFFAOYSA-N	398.802	5.307	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1cc2cc(Cl)ccc2c2ccccc12	169339531	ZGDLSOZGTGNIQO-DEOSSOPVSA-N	383.963	6.582	5	1	GKBF	
CCO[C@@H](C)c1nc(C)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)s1	587014835	RMKMGJXZQMKXDQ-LBPRGKRZSA-N	389.484	5.189	5	1	GKBF	
O[C@H](c1cc(C(F)(F)F)nc2c1cc(Cl)c1ccccc12)[C@@H]1CCCCN1	27524086	FAKUAQVRNOSGHT-QFBILLFUSA-N	394.824	5.236	5	1	GKBF	
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCc3ccccc3)(CC1)CC2	38256191	BCLWZFNFPZXLQX-UHFFFAOYSA-N	398.570	5.166	5	1	GKBF	
COc1cc2nc(-c3cc([N+](=O)[O-])ccc3SCC(C)C)[nH]c2cc1F	586968330	CFEZHJNPDIEAOZ-UHFFFAOYSA-N	375.425	5.034	5	1	GKBF	
O=[N+]([O-])c1cccc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c12	587015270	JNGHVYLPEXXINJ-UHFFFAOYSA-N	391.239	5.568	5	1	GKBF	
c1ccc2nc3c(nc2c1)c1ccccc1n3CCCCCCN1CCCCC1	1772615458	DBDXOYZFIGJTOM-UHFFFAOYSA-N	386.543	5.784	5	1	GKBF	
Cc1ccc2c([C@@H](C[N+](=O)[O-])c3cccs3)c(-c3ccc(F)cc3)[nH]c2c1	1857546428	MALYMECYODFODN-KRWDZBQOSA-N	380.444	5.753	5	1	GKBF	
CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc([N+](=O)[O-])ccc12	587645197	YYGUYVRTTPONHL-UHFFFAOYSA-N	379.199	5.227	5	1	GKBF	
O=[N+]([O-])c1ccc([C@@H]2CCCC[C@@]23c2ccc(F)cc2C[C@@H]2CCCN23)cc1	963111140	WHLLFGPQNZLQLX-FUDKSRODSA-N	380.463	5.308	5	1	GKBF	
O=C1C[C@H](c2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]	95561017	JRGHTWHRFQCWSR-OAQYLSRUSA-N	390.464	5.365	5	1	GKBF	
CCCCCCN(N=O)c1cccc(N(CCCCCC)N=O)c1[N+](=O)[O-]	95604459	UORSUYKKZHZUQC-UHFFFAOYSA-N	379.461	5.731	5	1	GKBF	
CC(C)C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](c1ccccc1)C1CCCC1)C2	100367402	QREAXIHERSNOKA-GUSUVTLGSA-N	384.584	5.300	5	1	GKBF	in-man
Cn1c(-c2ccc3ccccc3c2)cc(=NCCCC[N+](C)(C)C)c2ccccc21	377422350	SGLXOAFXONJYMU-UHFFFAOYSA-N	398.574	5.386	5	1	GKBF	
Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587015138	YFTLQDAPKJXMLL-UHFFFAOYSA-N	388.811	5.363	5	1	GKBF	
Cc1ccc2c([C@H](C[N+](=O)[O-])c3cccs3)c(-c3ccc(F)cc3)[nH]c2c1	1857546429	MALYMECYODFODN-QGZVFWFLSA-N	380.444	5.753	5	1	GKBF	
Cc1c2cc[n+](COC(=O)c3ccccc3)cc2c(C)c2c1[nH]c1ccccc12	1622708	RGSQHMHUXKAVOP-UHFFFAOYSA-O	381.455	5.193	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3c(Cl)ccnc3[nH]2)cc([N+](=O)[O-])c1	587136118	VVNQGRJPMTXPBQ-UHFFFAOYSA-N	382.782	5.301	5	1	GKBF	
O=[N+]([O-])C[C@H](c1ccc(F)cc1)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12	1857568271	LYSQFTJNFJWPHY-GOSISDBHSA-N	396.368	5.661	5	1	GKBF	
CC(C)=CCCC(C)=CCOc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1	2356532701	USYHWJOVIHODCM-UHFFFAOYSA-N	380.440	5.429	5	1	GKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1	587262646	VMAHQUXXIKNTQF-UHFFFAOYSA-N	399.756	5.073	5	1	GKBF	
C[C@@]1(c2cc([N+](=O)[O-])c(Cl)s2)CC(=O)c2ccc3c(c2O1)CCCC3	587532383	PZTQUYHKJCXIJZ-SFHVURJKSA-N	377.849	5.069	5	1	GKBF	
Cc1c(-c2cc(Br)cc([N+](=O)[O-])c2O)[nH]c2cc(Cl)c(F)cc12	587628697	SPBOERVQQQVNED-UHFFFAOYSA-N	399.603	5.312	5	1	GKBF	
CCN(CC)CCCCCCCCn1c2ccccc2c(=O)c2ccccc21	45505903	UEZLNGWONFXFDA-UHFFFAOYSA-N	378.560	5.837	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2nc3ccccc3[nH]2)cc1	587647047	DOPGDPOIBAFIOY-UHFFFAOYSA-N	399.366	5.195	5	1	GKBF	
c1ccc2nc3cc4[nH]c(COC56CC7CC(CC(C7)C5)C6)nc4cc3nc2c1	587950351	KFWGMDLWXGGCJV-UHFFFAOYSA-N	384.483	5.145	5	1	GKBF	
O=C(O)C=Cc1ccc2c(ccc3cc(O)c(C4C5CC6CC(C5)CC4C6)cc32)c1	2356283413	PCVVXXROAPOZSB-UHFFFAOYSA-N	398.502	6.336	5	1	GKBF	
Fc1ccc(-c2ccsc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	587165177	LVLZBNXLNDYDTQ-UHFFFAOYSA-N	396.450	6.194	5	1	GKBF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587949758	AOBLKLWHSUAMIJ-WBIUFABUSA-N	396.285	5.280	5	1	GKBF	
CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O	15120713	RJLWIAOXQDZMTB-GXDHUFHOSA-N	380.440	5.298	5	1	GKBF	endogenous,in-man
O[C@H](c1cc(C(F)(F)F)nc2c1cc(Cl)c1ccccc12)[C@H]1CCCCN1	27524088	FAKUAQVRNOSGHT-VQIMIIECSA-N	394.824	5.236	5	1	GKBF	
CCO[C@@H]1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C	95582019	ZNIQEGWJQOKDMF-OSVJCPFSSA-N	383.491	6.341	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3cccc(OC(F)(F)F)c3[nH]2)ccc1Cl	587047792	NLKGWRJYCWQJPU-FNORWQNLSA-N	383.713	5.194	5	1	GKBF	
CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12	2356654997	SNAUUYAKECLQLL-UHFFFAOYSA-N	380.440	5.298	5	1	GKBF	
O=C(c1ccccc1)c1c(-c2ccccc2)oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc12	3124463	AHIZKSQRYTYBBA-UHFFFAOYSA-N	388.335	5.147	5	1	GKBF	biogenic
C[N+](C)(C)CCCCNc1cc(-c2ccc3ccccc3c2)nc2ccccc12	29479728	PTCIHKDPGPBRSN-UHFFFAOYSA-N	384.547	5.953	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1c(OC)c2ccccc2c2ccccc12	169338170	VBSCTBVBLIGJAY-QHCPKHFHSA-N	379.544	5.937	5	1	GKBF	
Cc1c2ccccc2c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc12	587522744	GUGBGEOTCPPCJU-SANMLTNESA-N	392.498	6.887	5	1	GKBF	
O=c1cc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)c3ccccc3cc12	1772649154	WYXZVYDENPUFGF-UHFFFAOYSA-N	391.854	5.103	5	1	GKBF	
O=[N+]([O-])C[C@H](c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12	1857566698	SUKVBSCBULHULM-GOSISDBHSA-N	396.368	5.661	5	1	GKBF	
CN1CCN(CCCCNc2cc3c4ccccc4ccc3c3ccccc23)CC1	64416959	LUVSMAUFVHXTJT-UHFFFAOYSA-N	397.566	5.586	5	1	GKBF	
CCN(CC)CCC[C@@H](C)Nc1ccc2c3cc4ccccc4n(C)c-3nc2c1	101606452	YVUAWCQBNWQKIR-GOSISDBHSA-N	388.559	5.754	5	1	GKBF	
COc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)ccc1[N+](=O)[O-]	587104129	DKKFOUSWWUWELW-UHFFFAOYSA-N	382.375	5.030	5	1	GKBF	
CC1=CC[C@H]2[C@@H](C1)c1c(O)cc(C/C=C/CCCC[N+](=O)[O-])cc1OC2(C)C	27759996	UYRUXZWWAPSGQU-BJAZZSIWSA-N	385.504	5.549	5	1	GKBF	
COc1cc2c3c(c1)O[C@](C)(c1c4ccccc4cc4ccccc14)[C@@H](C2)C3=O	587446377	VZLYXKTXTKWLBB-LVXARBLLSA-N	380.443	5.664	5	1	GKBF	
CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])[C@@H]1OCCO	103077457	LMFOMMYDROZBAP-MYHFBWBUSA-N	399.490	5.313	5	1	GKBF	
Clc1cccc(/C=C/c2nc3c4cccnc4c4ncccc4c3[nH]2)c1Cl	587054233	NHQLCLIKJMFCIM-CMDGGOBGSA-N	391.261	6.137	5	1	GKBF	
COc1ccc(NC(C)(C)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587201111	FVBSIVCNXUNXMG-UHFFFAOYSA-N	381.479	6.225	5	1	GKBF	
COc1cc(OCc2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1[N+](=O)[O-]	587261616	FFKXJUJTQRZTNA-UHFFFAOYSA-N	399.406	5.365	5	1	GKBF	
C[C@H](c1ccc2c(c1)c1ccccc1n2C)n1cc(-c2ccccc2[N+](=O)[O-])nn1	84669428	FPEUHIIHPMTKPI-OAHLLOKOSA-N	397.438	5.108	5	1	GKBF	
CCN(CC)CCC[C@@H](C)Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	28979856	KCXJHFNJSNBZAV-GOSISDBHSA-O	389.567	5.221	5	1	GKBF	
CC(C)(C)c1cc(OC(=O)c2c(Cl)cc([N+](=O)[O-])cc2Cl)ccc1O	473116262	WIKJVWNWEZHKFM-UHFFFAOYSA-N	384.215	5.124	5	1	GKBF	
OCCCCCCCCCCCc1nc2c3ccccc3c3ccccc3c2[nH]1	586894787	VBLSQAOXZRIDGA-UHFFFAOYSA-N	388.555	6.915	5	1	GKBF	
Cc1cc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2cc1C	587135619	KDIOHKOFWOJMMH-UHFFFAOYSA-N	375.403	5.869	5	1	GKBF	
Cc1ccc(C(=O)OCc2cc(=O)oc3cc4oc5ccccc5c4cc23)cc1	1772639104	GEKPSXXNPAYGFT-UHFFFAOYSA-N	384.387	5.358	5	1	GKBF	
Cc1cc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2cc1Cl	587135614	JZHAZNUTPWRPCO-UHFFFAOYSA-N	395.821	6.214	5	1	GKBF	
CCOc1ccccc1-c1cccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c1	587780174	MPFUJOJKRZQAET-UHFFFAOYSA-N	393.830	5.857	5	1	GKBF	
Cc1ccc2c(-c3cc[n+](C)cc3)c3ccccc3c(-c3cc[n+](C)cc3)c2c1	1911584740	MTWOONBBIQQRHG-UHFFFAOYSA-N	376.503	5.284	5	1	GKBF	
CC(=O)Nc1ccc2cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3nc2c1	28712670	AYUVPHQTSWCBOX-UHFFFAOYSA-N	389.842	5.252	5	1	GKBF	
Cc1cc(C(O)(CC2C[C@H]3CC[C@H](C2)[N+]3(C)C)c2csc(C)c2)cs1	101420171	HUZZFQHMHDDOBG-WOJBJXKFSA-N	376.611	5.070	5	1	GKBF	
O=C1C[C@H](c2c3ccccc3cc3ccccc23)Oc2c1ccc1c2CCCC1	587523449	IXGBCFMWEPSUTA-RUZDIDTESA-N	378.471	6.578	5	1	GKBF	
CSc1ccc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2c1	587136246	FCOKNCFXJIUGAB-UHFFFAOYSA-N	393.443	5.975	5	1	GKBF	
C[C@@H](Cc1ccccc1[N+](=O)[O-])[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587514338	XDAOXLMOGSDQNQ-NPMXOYFQSA-N	379.456	5.076	5	1	GKBF	
CCN(CC)C(=O)c1ccc(SCc2ccccc2Cl)c([N+](=O)[O-])c1	3015228	VNAAWPWOTLBQND-UHFFFAOYSA-N	378.881	5.023	5	1	GKBF	
O[C@@H](C1=CCC=CN1)c1cc(-c2ccc(Cl)cc2)nc2c1ccc1ccccc12	103187854	QSBRSGQCVRPMID-RUZDIDTESA-N	398.893	6.133	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cnc3ccccc3c2[nH]1	586973062	MURGNXCWXPZAQV-UHFFFAOYSA-N	378.457	5.434	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c3ccccc3c(C=O)c3ccccc13)O2	587403984	BVYLVOUAGGYCKG-QHCPKHFHSA-N	381.431	5.403	5	1	GKBF	
C[C@@H](c1ccc2oc3ccccc3c2c1)n1cc(-c2ccccc2[N+](=O)[O-])nn1	84758595	IBCAXQHCCQPGRQ-AWEZNQCLSA-N	384.395	5.362	5	1	GKBF	
N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2c3ccccc3c3ccccc3c2[nH]1	587174243	HUSSZCOQATWLRR-OAQYLSRUSA-N	394.453	5.732	5	1	GKBF	
CC(C)=CCCC(C)=CCOc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1	2356600025	WOPKDKPJTJHLPB-UHFFFAOYSA-N	380.440	5.429	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(F)cc3)c(CSc3ccccn3)c12	587645897	NXCMKDCRQNIMTH-UHFFFAOYSA-N	379.416	5.570	5	1	GKBF	
CC(C)c1nn(C)c2c1[C@H](c1ccc3ccc4cccc5ccc1c3c45)NCC2	962907695	IHBOLZDFPBCLBX-SANMLTNESA-N	379.507	5.676	5	1	GKBF	
CC(C)=CCCC(C)=CCc1c(O)cc2oc3c(O)ccc(O)c3c(=O)c2c1O	2356404653	TWEXJIOSYZXWGT-UHFFFAOYSA-N	396.439	5.004	5	1	GKBF	
Cc1ncc([N+](=O)[O-])n1CCS[C@@H](c1ccccc1)c1ccccc1Cl	28473782	ZDLWKEHRDXDMMW-IBGZPJMESA-N	387.892	5.276	5	1	GKBF	
CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4ccncc4)cc-3oc2c1	68243992	HBSWMATYASLRBW-QYQHSDTDSA-N	394.478	5.559	5	1	GKBF	
O=C1c2ccccc2-c2cc(-c3ccc([N+](=O)[O-])cc3Cl)nc3cccc1c23	587104977	ZVNARDPERAIFHK-UHFFFAOYSA-N	386.794	5.675	5	1	GKBF	
COc1cccc(-c2cc(-c3ccccc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587364001	YFXAUXSQYAFXRN-UHFFFAOYSA-N	396.402	6.232	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)cc([N+](=O)[O-])c1	587137039	QAWPHJBWAZLGNO-UHFFFAOYSA-N	392.346	5.161	5	1	GKBF	
CCCCc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2cccc([N+](=O)[O-])c12	587646419	SGWCYHTVACAAQY-UHFFFAOYSA-N	378.350	5.984	5	1	GKBF	
C[N@+]1(CCOC(=O)[C@@H](c2ccccc2)[C@H]2C=CCC2)CCCC12CCCCC2	653702316	WULFEGPMCRCHNR-JCYRPKCISA-N	382.568	5.223	5	1	GKBF	
CC1(C)CC2=Nc3ccccc3N[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)C2=C(O)C1	104076512	TVZHCAYLIFUPSI-HXUWFJFHSA-N	397.862	6.120	5	1	GKBF	
Cc1cccc(-c2ccccc2)c1-c1nc2c3cccnc3c3ncccc3c2[nH]1	586879092	OQKXKBUUSGIQOV-UHFFFAOYSA-N	386.458	6.302	5	1	GKBF	
CN(C)CCn1c2ccc(Cl)cc2c2sc3cc(Cl)ccc3c(=O)c21	1857554248	CQZDXOMFMPOMQY-UHFFFAOYSA-N	391.323	5.238	5	1	GKBF	
COc1cc2c(cc1C[N+](C)(C)CSc1ccccc1)CCc1ccccc1-2	40655670	WWALVSZKJALLPA-UHFFFAOYSA-N	390.572	5.787	5	1	GKBF	
C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCCC1	34641581	LMHVAPHSGGBTRL-UHFFFAOYSA-O	392.350	5.765	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2nnc(SCc3cccc(Cl)c3Cl)s2)o1	103276037	BCPKDQMYIMMSJL-UHFFFAOYSA-N	388.257	5.305	5	1	GKBF	
CC(C)(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1[C@](O)(c1ccccc1)C(F)(F)F	587645277	NRTOEORBNXDLSR-LJQANCHMSA-N	392.377	5.172	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc3c(c2[nH]1)CCCC3	586974688	XGGQTLHQKGZXRO-UHFFFAOYSA-N	381.501	5.765	5	1	GKBF	
COc1cccc(-c2cc(-c3ncccc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587361863	BDVFJJSBHWHGGV-UHFFFAOYSA-N	397.390	5.627	5	1	GKBF	
C[C@@H](CN)c1ccc(-c2c(O)cc(Cl)c3nc(O)c4ccccc4c23)cc1	1857606717	UIJGVIBPEJDERU-LBPRGKRZSA-N	378.859	5.182	5	1	GKBF	
CCO[C@H](C)c1nc(C)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)s1	587014526	MUUOEDUHTXNFBM-CQSZACIVSA-N	387.508	6.399	5	1	GKBF	
O=[N+]([O-])c1ccc(OCc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1F	587149470	SVEFRUAYILADCP-UHFFFAOYSA-N	387.370	5.496	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@](CC)(c1c[nH]c3ccc([N+](=O)[O-])cc13)CC2=O	587471311	PRXZFAXCPYBQQW-JOCHJYFZSA-N	394.427	5.005	5	1	GKBF	
O=[N+]([O-])c1cc(Br)cc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c12	587087610	MCPWFEZOTWYOIH-UHFFFAOYSA-N	391.612	5.035	5	1	GKBF	
O=c1c2ccc3ccccc3c2oc(=S)n1-c1ccc(Cl)cc1[N+](=O)[O-]	169324306	SCMBUDUNNJGDKD-UHFFFAOYSA-N	384.800	5.028	5	1	GKBF	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1	587041901	HNUZCXJPGYAYPY-SFHVURJKSA-N	389.524	5.489	5	1	GKBF	
Cc1ccc([N+](=O)[O-])c(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1	587099014	VVCLWOKWTVRAMH-UHFFFAOYSA-N	380.403	5.638	5	1	GKBF	
O=C(O)c1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccc(Cl)cc2)c[nH]1	587644460	DUFHHOOYUDFTSR-UHFFFAOYSA-N	381.775	5.090	5	1	GKBF	
COc1ccc(-c2cc3ccccc3c3nc(N)c4ccccc4c23)cc1OC	28476387	FKYWRZHGYCMPFM-UHFFFAOYSA-N	380.447	5.808	5	1	GKBF	
O=[N+]([O-])c1ccc(C2=N[C@@H](c3ccccc3)c3c(ccc4ccccc34)O2)cc1	84742062	XGEMGTGGGJHVSB-QHCPKHFHSA-N	380.403	5.677	5	1	GKBF	
N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587051987	IDUYKUGUAXGEAX-LJQANCHMSA-N	387.870	5.471	5	1	GKBF	
Cc1ccc(-c2ccc(-c3nc4cncc([N+](=O)[O-])c4[nH]3)c(Cl)c2)cc1F	587147148	IOWLWCUNZSWSCD-UHFFFAOYSA-N	382.782	5.301	5	1	GKBF	
c1ccc(C[C@@H]2N[C@H](c3nc4c5ccccc5c5ccccc5c4[nH]3)CS2)cc1	587040923	JQOFFHMIVIUUAD-FCHUYYIVSA-N	395.531	5.816	5	1	GKBF	
COc1cc(C2(c3nc4cc5nc6ccccc6nc5cc4[nH]3)CC2)ccc1C	587925677	CBPXXHSTPGTFKB-UHFFFAOYSA-N	380.451	5.056	5	1	GKBF	
CCc1ccc2c(-c3cc[n+](C)cc3)c3ccccc3c(-c3cc[n+](C)cc3)c2c1	1911581864	LCINVDUCJAKJIS-UHFFFAOYSA-N	390.530	5.538	5	1	GKBF	
O=[N+]([O-])c1cc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2cc1F	587067930	VHOMIBHXRSLECG-UHFFFAOYSA-N	397.793	5.090	5	1	GKBF	
Cc1ccc(Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c([N+](=O)[O-])c1	587097040	GUUJFCHUPKQMJC-UHFFFAOYSA-N	394.430	5.562	5	1	GKBF	
C[N+](C)(CCCCCCCCCCc1ccccc1)CCCCS(=O)(=O)O	26575896	GBFORSRJHVMFNX-UHFFFAOYSA-O	398.633	5.094	5	1	GKBF	in-vivo
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1	49853592	WHDYNTOHHUJBCQ-FQEVSTJZSA-N	386.879	5.882	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1c(C)cnc2c1cc(Cl)c1ccccc12	169334873	SKZRLMUGQOYRSW-JOCHJYFZSA-N	398.978	6.285	5	1	GKBF	
C[C@H](SCc1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	586962888	IUCRJAQKXVMDAK-JTQLQIEISA-N	392.278	5.228	5	1	GKBF	
COc1cc(F)ccc1-c1cccc(Cc2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)c1	587158246	AZXBQESJKUSXNO-UHFFFAOYSA-N	391.402	5.185	5	1	GKBF	
O=c1c(-c2cccs2)nc2cc3cccnc3c(Cl)c2n1C1CCCCC1	653747702	SUVNSBGFDGTYKY-UHFFFAOYSA-N	395.915	5.832	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)([C@@H](C)c2ccc([N+](=O)[O-])c(Cl)c2)N1	962961538	XNXQYKMXNZDNCY-ZIACGZRISA-N	397.906	5.673	5	1	GKBF	
O=C(CCCCCCc1ccccc1)c1ncc(-c2cc([N+](=O)[O-])ccn2)o1	34803760	OXLLSWJNKVTREA-UHFFFAOYSA-N	379.416	5.021	5	1	GKBF	
Cc1ccc2c3c(c4c(nc13)-c1cccc([N+](=O)[O-])c1C4)-c1ccccc1C2=O	587097993	MQLRCFNEBCMFAM-UHFFFAOYSA-N	378.387	5.234	5	1	GKBF	
O=C(NCc1nc2c3ccccc3c3ccccc3c2[nH]1)c1cc2c(s1)CCC2	587033788	AWHZGHRMJHIUQF-UHFFFAOYSA-N	397.503	5.350	5	1	GKBF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1	587929077	FPURSDIKIANPQZ-RLWLMLJZSA-N	378.475	6.323	5	1	GKBF	
O=[N+]([O-])c1ccc(Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1	43074080	XVSSIEJIFUCGOH-UHFFFAOYSA-N	383.622	5.108	5	1	GKBF	
Cc1c(Br)ccc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12	587048331	SRIAXLAHOQBDRW-CLTKARDFSA-N	392.640	5.366	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)([C@@H](C)c2ccc([N+](=O)[O-])c(Cl)c2)N1	962961531	XNXQYKMXNZDNCY-IEROGBPDSA-N	397.906	5.673	5	1	GKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2cc(Br)ccc2c2ccccc12	169339456	DIEZALDNGVVPPF-IIBYNOLFSA-N	384.317	5.321	5	1	GKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/CO)C(C)(C)C[C@H](O)C1	238757729	NHPUPPMAMNMMMG-ZCPYHVQDSA-N	394.599	6.540	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2cc1Cl	587950777	UVJNPZVEXLCHCP-KHPPLWFESA-N	391.814	6.087	5	1	GKBF	
COC(=O)c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccc(Br)cc12	1857569532	XSTHFZZZZOFCHO-UHFFFAOYSA-N	393.240	5.505	5	1	GKBF	
COc1cc2[nH]c(=O)c3cc(-c4ccccc4)cc4c(Cl)nc(c1OC)c2c43	6483923	LDAFJPGSDGLYRP-UHFFFAOYSA-N	390.826	5.005	5	1	GKBF	
O=[N+]([O-])c1cccc([C@@H]2CC(c3cccc(O)c3)=Nc3ccccc3S2)c1	40975451	LMGXJRGOLNJAHK-NRFANRHFSA-N	376.437	5.658	5	1	GKBF	
CCCCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1[N+](=O)[O-]	587509815	JKAXOKKCGGAASH-QFIPXVFZSA-N	395.455	5.359	5	1	GKBF	
O=[N+]([O-])c1c(F)cc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1F	653709717	RGZVJZGKKSESIU-UHFFFAOYSA-N	395.321	5.382	5	1	GKBF	
c1ccc2c(NCc3cn(C4CCCCC4)nn3)c3oc4ccccc4c3nc2c1	1772572313	UZEIZUYUNCMAOP-UHFFFAOYSA-N	397.482	5.843	5	1	GKBF	
O=[N+]([O-])C[C@H](c1ccc(F)cc1)c1c(-c2ccccc2)[nH]c2c(F)cccc12	1857569682	HBLVFFQTZCTIRO-GOSISDBHSA-N	378.378	5.522	5	1	GKBF	
CCC1(CC)CC(C)(C)Oc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc21	1857655473	DVAZTHCBNLAQQK-UHFFFAOYSA-N	397.475	5.858	5	1	GKBF	
CCN(CC)CCC[C@H](C)Nc1c2c3ccccc3nc-2n(C)c2ccccc12	101612591	XGVLXYVGLCCBRY-SFHVURJKSA-N	388.559	5.754	5	1	GKBF	
CCO[C@H](C)c1nc(C)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)s1	587014954	USJSQUCWGPAMKP-GFCCVEGCSA-N	389.484	5.189	5	1	GKBF	
c1cc(-c2ccsc2)cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587026272	BSAPDUYWAJILGQ-UHFFFAOYSA-N	376.484	7.265	5	1	GKBF	
C[C@]1(c2nc3c4ccccc4c4ccccc4c3[nH]2)C=C(c2ccccc2F)NO1	587156416	NHCQIYGVIYMQBE-RUZDIDTESA-N	395.437	5.800	5	1	GKBF	
CCOc1ccc2[nH]c3cc(NC(=O)c4ccc(Cl)cc4)ccc3c(=N)c2c1	1772625549	WLNIVFMHYBUGNR-UHFFFAOYSA-N	391.858	5.105	5	1	GKBF	
Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCC(=O)O)c1ccccc21	28821292	NTEOHNYMAIMOGV-UHFFFAOYSA-O	385.487	5.175	5	1	GKBF	
CC(C)(C)NCCCOc1ccc2c(=O)c3c(Cl)c(Cl)ccc3[nH]c2c1	1857618724	FAZXEMZDJPJBPH-UHFFFAOYSA-N	393.314	5.145	5	1	GKBF	
CC(C)(C)C1CSC(c2cc([N+](=O)[O-])cc(Br)c2O)SC1	13733443	RVAHVDOCAJQKDR-UHFFFAOYSA-N	392.340	5.204	5	1	GKBF	
c1ccc(CNc2c(-c3c4ccccc4cc4ccccc34)nc3ccccn23)cc1	95561676	NEXMQUDRXQSXQQ-UHFFFAOYSA-N	399.497	6.920	5	1	GKBF	
Cc1ccc(NCc2ccc(C(=O)Nc3ccccc3[N+](=O)[O-])cc2)cc1C	95809685	ROPPJYDDUKCEOH-UHFFFAOYSA-N	375.428	5.076	5	1	GKBF	
CC(C)COc1cccc(OCc2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587565685	IDOTWSWFIVDMHG-UHFFFAOYSA-N	398.466	5.273	5	1	GKBF	
CN1CCN(CCCCNc2ccc3c(ccc4c5ccccc5ccc34)c2)CC1	26724838	MRBGHYMCSVFXTI-UHFFFAOYSA-N	397.566	5.586	5	1	GKBF	
Cc1nc(-c2c[nH]cc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cs1	587021793	QXHVJTAYAGUUKY-UHFFFAOYSA-N	382.452	5.086	5	1	GKBF	
COc1ccc2[nH]c3cc(Cl)ccc3c(=NCc3ccc(Cl)cc3)c2c1	653702441	QWSMGKVIXRVBLJ-UHFFFAOYSA-N	383.278	5.737	5	1	GKBF	
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCCCCN1C3	72112631	ZAUIBEGWABIVCD-MRXNPFEDSA-N	391.511	5.320	5	1	GKBF	
CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12	207187140	YCXJJRFCZHLOET-NTUHNPAUSA-N	396.439	5.004	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(F)cc(F)c3[nH]2)cc([N+](=O)[O-])c1	587135511	FHJQRIWELOPVQI-UHFFFAOYSA-N	383.329	5.531	5	1	GKBF	
C[N+]1(CCC2=C/C(=C\c3cccc4ccccc34)c3ccccc32)CCOCC1	1857560310	MADYMPKLXNWKSJ-LYBHJNIJSA-N	382.527	5.644	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4c(F)cnc(Cl)c4[nH]3)c2)cc1	587271318	AKJNPFBLUMSXFW-UHFFFAOYSA-N	384.754	5.118	5	1	GKBF	
O=C1C[C@@H](c2nc3ccccc3c3ncccc23)Oc2c1ccc1c2CCCC1	587521284	AVBXFHFYHFSNLA-QFIPXVFZSA-N	380.447	5.368	5	1	GKBF	
c1cnc2c(c1)c1nc(COC34CC5CC(CC(C5)C3)C4)[nH]c1c1cccnc12	587950075	JHHPLALTRUXHEQ-UHFFFAOYSA-N	384.483	5.145	5	1	GKBF	
O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1	1857619289	DGEGPQMIURECCO-UHFFFAOYSA-N	390.424	5.212	5	1	GKBF	
O=[N+]([O-])c1ccc(CCc2c(-c3ccccc3)nc3cccc4c3c2CC4)cc1	587210798	IFSWXWTZBCCCMG-UHFFFAOYSA-N	380.447	5.694	5	1	GKBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@H](c1ccccc1)c1ccc2ccccc2c1	29339530	JSLMRAFSQVJGMP-HSZRJFAPSA-N	387.439	5.059	5	1	GKBF	
Cc1cccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)c1	49802621	WWSDKIIWGPNMOK-OAQYLSRUSA-N	378.403	5.469	5	1	GKBF	
O=C(c1ccc(COc2ccccc2Cl)o1)c1coc2cc([N+](=O)[O-])ccc12	587280116	JVAKHQAJNOVJES-UHFFFAOYSA-N	397.770	5.397	5	1	GKBF	
COc1cc2c3c(c1)O[C@@](C)(c1c4ccccc4cc4ccccc14)[C@@H](C2)C3=O	587446376	VZLYXKTXTKWLBB-HFZDXXHNSA-N	380.443	5.664	5	1	GKBF	
Cc1nc(N[C@@H](C)c2cccc([N+](=O)[O-])c2)cc(-c2ccc3ncsc3c2)n1	653679793	LCAFVWSAWDUOOS-LBPRGKRZSA-N	391.456	5.143	5	1	GKBF	
c1ccc(NCc2c3ccccc3c(CNc3ccccc3)c3ccccc23)cc1	3114702	OGSNOBAUXKULTO-UHFFFAOYSA-N	388.514	7.217	5	1	GKBF	
Brc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	72175598	ABMIIPLFOFMYRH-UHFFFAOYSA-N	375.229	5.089	5	1	GKBF	
Fc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1C(F)(F)F	587098620	VKMLEERVBXFFIV-UHFFFAOYSA-N	382.320	5.484	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	962955013	XQNHZCFGZHWPGM-QVKFZJNVSA-N	383.879	5.112	5	1	GKBF	
O=Cc1c[nH]c2c1ccc1c3cc(-c4ccc(OC(F)(F)F)cc4)ccc3[nH]c12	45300705	OEASHSOIRYTDAE-UHFFFAOYSA-N	394.352	6.181	5	1	GKBF	
CO[C@]1(c2ccc([N+](=O)[O-])cc2)C=CC(C2CCCCC2)(C2CCCCC2)OC1	103214289	NVSYKAUHDZCIOV-HSZRJFAPSA-N	399.531	5.922	5	1	GKBF	
O=C1c2ccccc2-c2cc(-c3c[nH]c4ccc([N+](=O)[O-])cc34)nc3cccc1c23	587105308	XOTHZPPBRPPZJE-UHFFFAOYSA-N	391.386	5.503	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1F	587139845	PTJQHCYADOSVIJ-UHFFFAOYSA-N	377.656	5.089	5	1	GKBF	
O=[N+]([O-])c1ccc2c(c1)[C@]1(c3ccc(F)cc3C[C@H]3CCCN31)c1ccccc1-2	963114594	VVEPSJDONQYLCD-OSPHWJPCSA-N	386.426	5.027	5	1	GKBF	
O=C(O)c1ccc2c(c1)nc(-c1ccccc1OC(F)(F)F)c1ccncc12	59223953	GYPBPSLGLFVSDE-UHFFFAOYSA-N	384.313	5.047	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1c(C)cnc2c1cc(Cl)c1ccccc12	169334876	SKZRLMUGQOYRSW-QFIPXVFZSA-N	398.978	6.285	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)ccc1Cl	587047113	BSKKWLWAJSEYSP-RQOWECAXSA-N	385.704	5.453	5	1	GKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587262374	QXIMWOMSWIFOAL-UHFFFAOYSA-N	397.434	5.707	5	1	GKBF	
Cc1c(-c2cc(Br)cc([N+](=O)[O-])c2O)[nH]c2c(C)cc(Cl)cc12	587624203	ZZFQKRZIPZZEQK-UHFFFAOYSA-N	395.640	5.481	5	1	GKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	962946709	ILQHHMYIWBIRNF-ODCWNRFASA-N	395.462	5.273	5	1	GKBF	
CC(C)=CCC/C(C)=C/Cc1c(O)ccc2oc3cc(O)cc(O)c3c(=O)c12	15120712	FNVAMKDFBTVGOF-VGOFMYFVSA-N	380.440	5.298	5	1	GKBF	
CCOc1ccc2c(c1)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)C2=O	49808550	CTVDYDWTTXKQRB-GGAORHGYSA-N	389.407	5.094	5	1	GKBF	
CC(=O)Oc1ccc([C@@H](OC(C)=O)c2c3ccccc3cc3ccccc23)cc1	139318050	OJRIRVRRVVNDHU-RUZDIDTESA-N	384.431	5.571	5	1	GKBF	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)c1cccc([N+](=O)[O-])c1	473115870	UZIRBNGLCSLPLQ-UHFFFAOYSA-N	392.198	5.117	5	1	GKBF	
Fc1ccc2[nH]c(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c(Cl)c2c1	587174268	FQAHQGMSXXNLEQ-UHFFFAOYSA-N	387.805	5.600	5	1	GKBF	
COc1cc(C)c2oc3cc(=O)c4cc(C)c(C)c5oc6c(C)c(=O)c1c2c6c3c54	238737279	BUXRUXVCSMZANB-UHFFFAOYSA-N	398.414	5.477	5	1	GKBF	
Cc1cccc([N+](=O)[O-])c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586987022	JBXHWVFRKUTCBY-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
c1ccc(-c2scnc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587028102	OFEVXDCPJLSFAB-UHFFFAOYSA-N	377.472	6.660	5	1	GKBF	
Cc1ccc(O)c(-c2[nH]c3cccc([N+](=O)[O-])c3c2C(=O)c2cccc(F)c2)c1	587645483	BPTGCROYPNBHMX-UHFFFAOYSA-N	390.370	5.127	5	1	GKBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2cc3ccccc3o2)cs1	473089622	SGMDECZGZUSFRD-UHFFFAOYSA-N	380.385	5.109	5	1	GKBF	
CC(=O)N[C@@H](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccc(C)cc1	587216826	NZSPQAKSYZWDNF-QHCPKHFHSA-N	393.490	5.598	5	1	GKBF	
O=C1C[C@H](c2cccc3ccc4ccccc4c23)Oc2c1ccc1c2CCCC1	587527972	YCTCFZIUMUQWJF-RUZDIDTESA-N	378.471	6.578	5	1	GKBF	
O=C(CCCn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(Cl)c1	6720366	OTLREVDELLDVEY-UHFFFAOYSA-N	390.870	5.227	5	1	GKBF	
Cc1ccc2c3c(cc(-c4ccc(O)c([N+](=O)[O-])c4)nc13)-c1ccccc1C2=O	587098707	SPLRFHYRDXEFNI-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	962946702	ILQHHMYIWBIRNF-BZQUYTCOSA-N	395.462	5.273	5	1	GKBF	
COc1ccc(C(=O)c2ccc(-n3cc(/C=C/[N+](=O)[O-])c4ccccc43)cc2)cc1	1657740	LXXBHAHCWIONOF-CCEZHUSRSA-N	398.418	5.118	5	1	GKBF	
Clc1cccc(-c2cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)n[nH]2)c1	587068086	HABMOUSCHSVCHT-UHFFFAOYSA-N	396.841	5.370	5	1	GKBF	
COc1cc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2cc1F	587271776	HAAURCUMGQDPMI-UHFFFAOYSA-N	379.347	5.078	5	1	GKBF	
O=[N+]([O-])c1ccc([C@@H]2CC(c3ccccc3Cl)=Nc3ccccc3S2)cc1	5810718	BCKSPFQRKXHRMW-NRFANRHFSA-N	394.883	6.606	5	1	GKBF	
CC1(C)C=Cc2c(c3c(-c4ccccc4)cc(=O)oc3c3cc([N+](=O)[O-])oc23)O1	169342976	URWNYWPTULEJEL-UHFFFAOYSA-N	389.363	5.299	5	1	GKBF	
COc1ccc([C@@H](O)[C@@H](C)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587937984	RUJSOTOUEHNCQA-MYYSRTQBSA-N	382.463	5.715	5	1	GKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C(=O)O)C(C)(C)CCC1	13371202	VIAXZJZCXWZOOV-KSMLSKHQSA-N	392.583	7.661	5	1	GKBF	
CCN(CC)CCC[C@H](C)Nc1ccc2c(c1)cc1c3ccccc3nc-1n2C	101508927	OKXQFWAPPKTIRA-SFHVURJKSA-N	388.559	5.754	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(ccc5ncccc54)[nH]3)cc2)cc1	587271820	JELAPIGJRZKEIR-UHFFFAOYSA-N	382.379	5.479	5	1	GKBF	
CC(C)=CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3	29566462	USAZTFSTNOGAOA-UHFFFAOYSA-N	379.463	5.639	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3c(Cl)nc(Cl)cc3[nH]2)o1	587266367	ZTIYMNIAUJSLOZ-UHFFFAOYSA-N	375.171	5.100	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2cc1Cl	587950780	UVJNPZVEXLCHCP-ZHACJKMWSA-N	391.814	6.087	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1	72179202	QAFAZRBCOPDQJG-UHFFFAOYSA-N	384.606	5.157	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1c3ccccc3cc3ccccc13)CC2=O	587479283	HRDGYRWMWRBDCW-DEOSSOPVSA-N	382.459	6.358	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3cc(Br)c(F)cc3[nH]2)ccc1Cl	587048267	RSLUKCRSIXQGGP-DUXPYHPUSA-N	396.603	5.197	5	1	GKBF	
O=[N+]([O-])C[C@@H](c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12	1857579959	HTKWVAWIVNAHFB-KRWDZBQOSA-N	396.368	5.661	5	1	GKBF	
CC[C@H](CC[C@@H](C)[C@]1(C)CCc2c1ccc1c2ccc2cccc(C)c21)C(C)C	111475572	PRFBZDVIWNSYFX-QLVXXPONSA-N	386.623	8.604	5	1	GKBF	
O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1	474602214	AQOPKQZDRIMOPX-HOKNMZSVSA-N	382.419	5.238	5	1	GKBF	
Cc1cc2nc(-c3c(-n4cccc4)sc4c3[C@H](C)CCC4)[nH]c2cc1[N+](=O)[O-]	587032150	ZJXZMVXQTBIOBF-GFCCVEGCSA-N	392.484	5.739	5	1	GKBF	
O=C1c2ccccc2-c2nc(/C=C/c3ccccc3)cc3c2c1nc1ccccc13	5836592	XYUNDISHDLGFBM-CCEZHUSRSA-N	384.438	6.165	5	1	GKBF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1	587928987	FPURSDIKIANPQZ-LVXARBLLSA-N	378.475	6.323	5	1	GKBF	
Cc1c(Cl)ccc2nc(-c3cc([N+](=O)[O-])ccc3SCC(C)C)[nH]c12	586969312	QEBJQWLKFLIBGM-UHFFFAOYSA-N	375.881	5.848	5	1	GKBF	
COc1cccc(-c2ccc(-c3nc4cccc([N+](=O)[O-])c4[nH]3)c(Cl)c2)c1	587052255	LYUMHVOAZONNAQ-UHFFFAOYSA-N	379.803	5.467	5	1	GKBF	
Cc1c2c(c3oc4cc(=O)c(C)c5c-4c(c3c1O)O[C@H](C)[C@@H]5C)CO[C@H](C)[C@@H]2C	2356339233	IMRZYAHXIQTVBH-DUBDDPSESA-N	394.467	5.127	5	1	GKBF	
CC1(C)C=Cc2c(cc(O)c3c(=O)c4c5c(ccc4oc23)OC(C)(C)C=C5)O1	13412015	BELWAPDLROYTBA-UHFFFAOYSA-N	376.408	5.020	5	1	GKBF	biogenic
CC[C@@H](Oc1ccccc1Cl)c1nc2c3ccccc3c3ccccc3c2[nH]1	587062250	PCLSJEHYWZPDGD-HXUWFJFHSA-N	386.882	7.053	5	1	GKBF	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1	587041900	HNUZCXJPGYAYPY-GOSISDBHSA-N	389.524	5.489	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3cccc(Br)c3[nH]2)ccc1Cl	587047077	ALUUUBBDBKMUMJ-FNORWQNLSA-N	378.613	5.057	5	1	GKBF	
CN(C(=O)c1ccc2c(c1)sc1c(=O)n(C)c3ccccc3c12)c1ccccc1	1652894	DCNWEJWIBYGELF-UHFFFAOYSA-N	398.487	5.183	5	1	GKBF	
CC(C)c1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2	64540729	LTBGJBWIVOIOBU-UHFFFAOYSA-N	381.823	5.321	5	1	GKBF	
C[C@@H](c1ccc2oc3ccccc3c2c1)n1cc[n+](Cc2ccc([N+](=O)[O-])cc2)c1	96914438	ZKAJXWHRPPIJQJ-KRWDZBQOSA-N	398.442	5.241	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(F)c(F)c3[nH]2)cc([N+](=O)[O-])c1	587135437	AKPTYLFUXKSQMB-UHFFFAOYSA-N	383.329	5.531	5	1	GKBF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)c1	587199030	WWRKWCHNPIHBFF-UHFFFAOYSA-N	396.447	5.126	5	1	GKBF	
O=C(Nc1ccccc1)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc(F)ccc12	587636372	YWVXQDXPAGCSIO-UHFFFAOYSA-N	375.359	5.135	5	1	GKBF	
O=C(c1ccc(Cl)cc1)c1c(-c2ccccc2O)[nH]c2cccc([N+](=O)[O-])c12	587644663	KBPUIJQIJZPTRQ-UHFFFAOYSA-N	392.798	5.333	5	1	GKBF	
Nc1ccccc1C=Cc1cc(C=Cc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	2356826555	VYZGKCNDYZARRL-UHFFFAOYSA-N	387.395	5.426	5	1	GKBF	
C1=Cc2cc3ccc([nH]3)c3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3	64624262	COFLCBMDHTVQRA-UHFFFAOYSA-N	375.435	5.699	5	1	GKBF	in-vitro
CC(C)=CCOc1ccc2c(=O)c3ccc4c(c3n(C)c2c1)C=CC(C)(C)O4	2356725200	KZIBNTBNJUYAHQ-UHFFFAOYSA-N	375.468	5.221	5	1	GKBF	
Cc1cc2nc(-c3ccc(COc4ccccc4Cl)o3)[nH]c2cc1[N+](=O)[O-]	587064240	GESPHRDOKCTNCT-UHFFFAOYSA-N	383.791	5.272	5	1	GKBF	
CCO[C@H]1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C	103077490	ZNIQEGWJQOKDMF-DKOVKCOZSA-N	383.491	6.341	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3ccc(Oc4ccccc4)cc3[nH]2)ccc1Cl	587047718	LMOCHAVEBZTIAG-YRNVUSSQSA-N	391.814	6.087	5	1	GKBF	
COc1cc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2cc1C	587135448	AVSSIVUTIFSJBM-UHFFFAOYSA-N	391.402	5.570	5	1	GKBF	
CC(C)=CCC/C(C)=C\Cc1c(O)cc2oc3c(O)ccc(O)c3c(=O)c2c1O	169439248	TWEXJIOSYZXWGT-QPEQYQDCSA-N	396.439	5.004	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)o1	587264083	AVIUGIMKSWFARA-UHFFFAOYSA-N	389.289	5.297	5	1	GKBF	
O=[N+]([O-])C[C@@H](c1ccccc1F)c1c(-c2ccccc2)[nH]c2c(F)cccc12	1857570978	NMKQUXIRXOZOAL-KRWDZBQOSA-N	378.378	5.522	5	1	GKBF	
O=[N+]([O-])c1cccc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c12	587040443	MEISISSPCSLFBA-UHFFFAOYSA-N	388.452	5.317	5	1	GKBF	
CSc1ccc(-c2csc(-c3c4ccccc4cc4ccccc34)n2)cc1	587925193	PVHWQZMKYKBQFI-UHFFFAOYSA-N	383.541	7.505	5	1	GKBF	
CCC(=O)N1c2ccccc2N=C2CCCC(O)=C2[C@@H]1c1cccc([N+](=O)[O-])c1	103922103	ZFFFQJQAXFFIOV-QFIPXVFZSA-N	391.427	5.161	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1Cl	587047800	NOWNTUSJVQLADH-ZRDIBKRKSA-N	399.837	6.601	5	1	GKBF	
Cc1ccc(O)c(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C(=O)c2cccc(F)c2)c1	587645846	MDCWTSWFWSMZKG-UHFFFAOYSA-N	390.370	5.127	5	1	GKBF	
CCN1CCC[C@H]1CNc1c2cc(Cl)ccc2nc2[nH]c3ccccc3c12	40403026	UXWBASMIMIMPDC-HNNXBMFYSA-N	378.907	5.419	5	1	GKBF	
O=C(NCc1ccccn1)c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12	1857549940	WSYXOHHDROHQMM-UHFFFAOYSA-N	390.446	5.281	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1cc2ccccc2c2ccc(Cl)cc12	169332932	WOIVWFFUQKOJQL-XMMPIXPASA-N	383.963	6.582	5	1	GKBF	
O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)c1coc2ccc(Cl)cc12	587278771	KTXHFYWPKRTPID-UHFFFAOYSA-N	392.219	6.094	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Cl)cc3)c(-c3ccc(F)c(F)c3)c12	587646142	VDGPRYWVVZIXSL-UHFFFAOYSA-N	384.769	6.342	5	1	GKBF	
CCN(CC)CCNC(=O)c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12	1857567440	FRAABZCVDHPOQS-UHFFFAOYSA-N	398.510	5.027	5	1	GKBF	
COc1ccc(Cl)c(-c2ccc(-c3nc4cc([N+](=O)[O-])cnc4[nH]3)cc2F)c1	587142986	JFDVZTQSRFRQQR-UHFFFAOYSA-N	398.781	5.001	5	1	GKBF	
CN(C)CCNc1cc(-c2ccc3ccc4ccccc4c3c2)nc2ccccc12	29486237	WDOPJVWMSCBLNM-UHFFFAOYSA-N	391.518	6.182	5	1	GKBF	
CCCCCCN(N=O)c1ccc([N+](=O)[O-])c(N(CCCCCC)N=O)c1	95601389	SMYUVWWWNAQKEE-UHFFFAOYSA-N	379.461	5.731	5	1	GKBF	
CC[N+](C)(C)[C@H]1C=C2C=C[C@@H]3[C@H](CC[C@]45CN(C)[C@@H](C)[C@H]4CC[C@@H]35)[C@@]2(C)CC1	169290426	GGXDVUAOXCBCBN-YJDZUCMWSA-N	383.644	5.120	5	1	GKBF	in-man
CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587927656	RYABLOZJSASAEC-HNNXBMFYSA-N	398.466	5.218	5	1	GKBF	
CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12	15120716	SNAUUYAKECLQLL-VGOFMYFVSA-N	380.440	5.298	5	1	GKBF	
C[C@]1(c2c3ccccc3cc3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3	587525894	SPJIZQNBELYNMV-MUUNZHRXSA-N	392.498	6.752	5	1	GKBF	
O=C(O)c1cccc2c(CCc3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)[nH]c12	587637415	CNTISKBLVQZUHK-UHFFFAOYSA-N	386.407	5.227	5	1	GKBF	
Clc1ccc(CNCc2ccc3ccc4cccc5ccc2c3c45)cc1Cl	26470450	WBDFIYHNIBTBGJ-UHFFFAOYSA-N	390.313	7.181	5	1	GKBF	
O=[N+]([O-])c1ccc([C@H]2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1	40428954	PMHZGFHYSMOEOV-OAQYLSRUSA-N	376.437	5.658	5	1	GKBF	
Cc1c(C)c2c(c(-c3cc(-c4ccc([N+](=O)[O-])cc4)on3)c1O)CCC(C)(C)O2	72110975	RKZLJFLHOOMPMN-UHFFFAOYSA-N	394.427	5.343	5	1	GKBF	
Cc1cnc(-c2cnc(NCC3CCCCC3)nc2-c2ccc([N+](=O)[O-])cc2)o1	82174276	FIEVXOLVPOWMDP-UHFFFAOYSA-N	393.447	5.007	5	1	GKBF	
Fc1ccccc1-c1cccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587152682	CSKHBRKUMKNTAF-UHFFFAOYSA-N	390.421	6.132	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c2cc1Cl	587164903	YUEPZMOKISKWNN-JYRVWZFOSA-N	399.834	5.914	5	1	GKBF	
CCOc1ccc2c(c1)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)C2=O	49808549	CTVDYDWTTXKQRB-FYYLOGMGSA-N	389.407	5.094	5	1	GKBF	
Cc1nc2c(C)cccc2c(Cl)c1Cc1c(C)[nH]c2cc([N+](=O)[O-])ccc12	587645181	KJLQPOBQJGPIHH-UHFFFAOYSA-N	379.847	5.794	5	1	GKBF	
CC(C)=CCCC(C)=CCc1c(O)cc2c(c1O)c(=O)c1cccc(O)c1n2C	2356539155	FAGMTKNQSPGJIT-UHFFFAOYSA-N	393.483	5.044	5	1	GKBF	
CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])c2c1	587641178	LAOWEICHMLOUNE-LLVKDONJSA-N	385.851	5.804	5	1	GKBF	
CCc1c(-c2ccc(Cl)c(Br)c2)[nH]c2cc([N+](=O)[O-])ccc12	587643654	IGGXPHRGPLYDNN-UHFFFAOYSA-N	379.641	5.721	5	1	GKBF	
Cn1c2ccccc2c2c3c(cccc31)c1ccc(NC(=O)C(C)(C)C)cc1[n+]2C	29135388	DGBYLMVECODKQG-UHFFFAOYSA-O	396.514	5.447	5	1	GKBF	
Cc1cc2c(cc1Cc1ccc(C(=O)O)c([N+](=O)[O-])c1)C(C)(C)CCC2(C)C	45316071	JIXBNHWCTLWSDM-UHFFFAOYSA-N	381.472	5.541	5	1	GKBF	
CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])[C@H]1OCCO	95582004	LMFOMMYDROZBAP-DWOOMVRVSA-N	399.490	5.313	5	1	GKBF	
O=[N+]([O-])c1cccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12	587110270	PXTFOQSWMOJRGM-UHFFFAOYSA-N	389.255	5.100	5	1	GKBF	
Cc1c(Cl)ccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc12	587271979	MLZGSDBLBJXTOA-UHFFFAOYSA-N	379.803	5.892	5	1	GKBF	
C[C@@]1(Cc2ccc(Cl)cc2[N+](=O)[O-])CC(=O)c2ccc3c(c2O1)CCCC3	587504703	XSUBHJOKNAITMY-OAQYLSRUSA-N	385.847	5.094	5	1	GKBF	
COc1cc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2cc1C	587271752	HWQSOTKACDPSSU-UHFFFAOYSA-N	375.384	5.247	5	1	GKBF	
O=[N+]([O-])c1cc(Br)cc2nc(/C=C/c3cccc4ccccc34)[nH]c12	587968977	PDAPYBPPMQMLIA-CMDGGOBGSA-N	394.228	5.557	5	1	GKBF	
O=Cc1c[nH]c2c1ccc1c3cc(-c4ccc(-c5ccccc5)cc4)ccc3[nH]c12	45261229	NOLGWSYQMXIEJB-UHFFFAOYSA-N	386.454	6.949	5	1	GKBF	
O=[N+]([O-])c1cccc(Cn2c(C(F)(F)F)nc3cc(Cl)c(Cl)cc32)c1	82149600	ZPFHKUHZCZZSKY-UHFFFAOYSA-N	390.148	5.318	5	1	GKBF	
Cc1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)o1	586905323	KVISOSIXBKQUNX-UHFFFAOYSA-N	376.419	5.895	5	1	GKBF	
CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/CO	196368718	KGPLKUXNSHQNHF-XILPBBIVSA-N	378.600	7.735	5	1	GKBF	
CC(C)(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1Cc1ccccc1Br	587643403	DYFRANWDTFZKDD-UHFFFAOYSA-N	387.277	5.727	5	1	GKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccccc1[N+](=O)[O-]	587860231	OPPWBUPRXDVJFC-UHFFFAOYSA-N	378.215	5.153	5	1	GKBF	
CCCCN1CCc2c(c3cc(OC)c(OC)cc3c3cc(OC)ccc23)C1	95577561	DYJTXTLULLAAHL-UHFFFAOYSA-N	379.500	5.177	5	1	GKBF	
CCn1c2ccccc2c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc21	299858447	GPUCMIDLGFESAS-UHFFFAOYSA-N	390.468	5.532	5	1	GKBF	
Cc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1[N+](=O)[O-]	586987839	SFTDDIREVRQZGK-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1nc3ccccc3c3ncccc13)CC2=O	587484369	NYLUYZYRMKYZBE-OAQYLSRUSA-N	384.435	5.148	5	1	GKBF	
COc1cc(OC)c2c(C)[n+](-c3ccc4cc5ccccc5cc4c3)c(C)cc2c1	40412158	UOHLNIWRABKFIQ-UHFFFAOYSA-N	394.494	6.057	5	1	GKBF	
O=C(c1cc(F)c(Br)cc1Cl)c1coc2cc([N+](=O)[O-])ccc12	587279786	ARALGBKUDWXMQS-UHFFFAOYSA-N	398.571	5.127	5	1	GKBF	
COc1ccc(C[C@@H](C)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1OC	587925188	CCQVCPIQZPHYQY-MRXNPFEDSA-N	396.490	6.233	5	1	GKBF	
CC(C)OCN1Cc2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O	13368226	SZQODBIIARZUNN-UHFFFAOYSA-N	383.451	5.294	5	1	GKBF	biogenic
CCN(CC)CCC[C@@H](C)Nc1cc(Cl)cc2nc3ccc(OC)cc3cc12	44682026	SBPCESORRTYRJS-MRXNPFEDSA-N	399.966	5.972	5	1	GKBF	investigational
Clc1ccc2ccn(Cc3nc4c5cccnc5c5ncccc5c4[nH]3)c2c1	587078743	AUGCYCBNLMGRRS-UHFFFAOYSA-N	383.842	5.316	5	1	GKBF	
CC1(C)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc([N+](=O)[O-])ccc21	587511434	GOQRXUBGWUZBKS-QHCPKHFHSA-N	377.440	5.016	5	1	GKBF	
COCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12	299860034	GJDHIESSKKDVND-DHZHZOJOSA-N	389.886	5.665	5	1	GKBF	
c1ccc(C[C@@H]2N[C@@H](c3nc4c5ccccc5c5ccccc5c4[nH]3)CS2)cc1	587040924	JQOFFHMIVIUUAD-FGZHOGPDSA-N	395.531	5.816	5	1	GKBF	
C[C@@H](c1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccccc1C(F)(F)F	587098260	PLGNXXVAHCSGIG-CQSZACIVSA-N	390.408	7.040	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cc3ccccc3c3ccccc13)CC2=O	587487185	ZOLXBVHGQSTQSL-RUZDIDTESA-N	382.459	6.358	5	1	GKBF	
O=[N+]([O-])c1cc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc2cc1F	587071508	NRFWJSWJZSCPLA-UHFFFAOYSA-N	397.793	5.510	5	1	GKBF	
CCCC(Br)(CCC)c1nc2cc3nc4ccccc4nc3cc2[nH]1	586970261	CQGWNSCBSFZPSX-UHFFFAOYSA-N	397.320	5.850	5	1	GKBF	
COc1ccc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	14781099	CDNGKSFXCJUHEF-UHFFFAOYSA-N	394.467	5.383	5	1	GKBF	biogenic
O=[N+]([O-])c1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)o1	103276032	XWYKWWLYQDBWOR-UHFFFAOYSA-N	388.257	5.305	5	1	GKBF	
Cc1cc2nc(-c3cc([N+](=O)[O-])ccc3SCC(C)C)[nH]c2cc1Cl	586969552	VAJPKTVERCBGBO-UHFFFAOYSA-N	375.881	5.848	5	1	GKBF	
O=C1C[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)Oc2c1ccc1c2CCCC1	587513354	RRZSQYFIOMBNJQ-JOCHJYFZSA-N	389.407	5.440	5	1	GKBF	
NC[C@H](Cc1ccc(Cl)cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587069221	GBECLLLSBZKMKN-INIZCTEOSA-N	385.898	5.808	5	1	GKBF	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)[C@]1(C)NCCc2cccc(-c3ccccc3)c21	962661802	ANVBNECOCJPZGV-XDHUDOTRSA-N	388.467	5.090	5	1	GKBF	
Cc1cnc(-c2cnc(N[C@H]3CCCC[C@@H]3C)nc2-c2cccc([N+](=O)[O-])c2)o1	82163479	PNIRGPHRNWRJFB-UGSOOPFHSA-N	393.447	5.006	5	1	GKBF	
O=[N+]([O-])c1cnc(N[C@H](c2ccc(OCc3ccccc3)cc2)C2CC2)s1	96938127	XXUYJEPMMOFZTJ-IBGZPJMESA-N	381.457	5.194	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-c3ccc(F)c(F)c3)c(-c3ccc(Cl)cc3)[nH]c2c1	587645855	MMVJVFIAWVWSKT-UHFFFAOYSA-N	384.769	6.342	5	1	GKBF	
O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CCCCC3	14945573	UQRXMJGMOCZYJK-UHFFFAOYSA-N	393.446	5.039	5	1	GKBF	
O=[N+]([O-])c1cccc(Oc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c1	72179203	ZKQFPYGGVFJJKF-UHFFFAOYSA-N	384.606	5.157	5	1	GKBF	
O=C1C[C@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587509370	RVNGHWXBBFUEKR-GOSISDBHSA-N	391.345	5.199	5	1	GKBF	
COc1cc2c3c(cc4ccccc4c3c1OC)N(Cc1cccs1)C2=O	40878889	BAIKBUZHYXJJIN-UHFFFAOYSA-N	375.449	5.232	5	1	GKBF	
O=[N+]([O-])c1ccc(OCc2nc3ccc(Sc4ccccc4)cc3[nH]2)cc1F	587149883	VOHFXKZLZNLTLG-UHFFFAOYSA-N	395.415	5.340	5	1	GKBF	
O=[N+]([O-])C[C@H](c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12	1857579960	HTKWVAWIVNAHFB-QGZVFWFLSA-N	396.368	5.661	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1cc(Cl)cc2cc3ccccc3cc12	169336894	KOADROUXQPNFTM-DEOSSOPVSA-N	383.963	6.582	5	1	GKBF	
FC(F)(F)COc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccn1	587091706	NQELTRNGFWPANN-UHFFFAOYSA-N	393.368	5.872	5	1	GKBF	
Cc1cc2c(cc1C)N[C@@H](c1ccc([N+](=O)[O-])o1)C1=C(O)CC(C)(C)CC1=N2	103935659	XHANXUPXRMHBJX-FQEVSTJZSA-N	381.432	5.676	5	1	GKBF	
c1ccc2c(c1)c1ccccc1c1[nH]c(-c3ccc(-c4nccs4)s3)nc21	587023000	BRBXRBVFUPTDNC-UHFFFAOYSA-N	383.501	6.721	5	1	GKBF	
CSc1nccc(-c2c(-c3ccc(F)cc3)[nH]c3cccc([N+](=O)[O-])c23)n1	587645839	LWLQOEVGOMSHCI-UHFFFAOYSA-N	380.404	5.061	5	1	GKBF	
Cc1c2c(c3oc4cc(=O)c(C)c5c-4c(c3c1O)O[C@H](C)[C@H]5C)CO[C@H](C)[C@H]2C	72179538	IMRZYAHXIQTVBH-DMTCVQMQSA-N	394.467	5.127	5	1	GKBF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587069309	HXAOWRZKLNIJOI-VIFPVBQESA-N	378.215	5.154	5	1	GKBF	
CC(C)(C)c1cccc2nc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[nH]c12	587110209	WFSIUYYTBABWLX-UHFFFAOYSA-N	377.366	5.378	5	1	GKBF	
CCN(CC)CCC[C@@H](C)Nc1nc2ccccc2c2c1c1ccccc1n2C	169309476	FNWWRLHCNWEJSS-GOSISDBHSA-N	388.559	5.802	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccccc1N(Cc1ccccc1)c1ccccc1	1857596464	KJIJJTQWPCMUNO-UHFFFAOYSA-N	380.447	6.600	5	1	GKBF	
Cc1cnc(-c2cnc(N[C@@H]3CCCC[C@@H]3C)nc2-c2cccc([N+](=O)[O-])c2)o1	82163478	PNIRGPHRNWRJFB-SCLBCKFNSA-N	393.447	5.006	5	1	GKBF	
c1ccc2c(-c3nc4ncccn4c3NC3CCCCC3)c3ccccc3cc2c1	95558373	ZWKJMNWVTCCDKB-UHFFFAOYSA-N	392.506	6.447	5	1	GKBF	
CC(C)(C)c1ccc(-c2cccc3cc(-c4cccc([N+](C)(C)C)c4)ccc23)cc1	95598655	WMPHLGZRCPNQJG-UHFFFAOYSA-N	394.582	7.668	5	1	GKBF	
C=Cc1ccc(CN2CCN(c3nc4ccccc4c4ccccc34)CC2)cc1	103264618	CSIWWQCLDUJVHP-UHFFFAOYSA-N	379.507	5.353	5	1	GKBF	
O=C1C[C@]2(CCC[C@H]2Cc2ccccc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587513763	UKMHOMWKLGASCW-UUOWRZLLSA-N	391.467	5.220	5	1	GKBF	
CCCCc1ccc2ccc3ccc(NC(=O)c4ccc(Cl)cc4)nc3c2n1	28222152	QAZYDOLGEOPSCY-UHFFFAOYSA-N	389.886	6.031	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)CC2=O	587471252	PERNTNAGVVECOL-OAQYLSRUSA-N	393.395	5.219	5	1	GKBF	
O=C1NCc2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21	6567615	DXQUFHKBMSFBNT-UHFFFAOYSA-N	380.234	5.506	5	1	GKBF	biogenic
O=C1c2cccc(Cl)c2[C@H](Cc2ccc([N+](=O)[O-])cc2)c2cccc(Cl)c21	58506608	ILISUUKRYNHDLL-MRXNPFEDSA-N	398.245	5.821	5	1	GKBF	
CCN(CC)CCCNc1c2nc3ccccc3c-2n(C)c2cc(Cl)ccc12	169729267	LMZNNXNMIMNZJI-UHFFFAOYSA-N	394.950	5.629	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(Cl)c(C)c3[nH]2)cc([N+](=O)[O-])c1	587136021	VLLHSVLHDFQCGC-UHFFFAOYSA-N	395.821	6.214	5	1	GKBF	
O=C(c1ccccc1)c1ccc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2c1	587140315	YTTHQWYIUJCZPT-UHFFFAOYSA-N	395.777	5.162	5	1	GKBF	
Fc1cc(Br)ccc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587143171	ZCSSWTCZWYMXAQ-UHFFFAOYSA-N	393.219	5.228	5	1	GKBF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	587929801	LQWPCEACTLKNKX-BXKMTCNYSA-N	380.451	5.113	5	1	GKBF	
C[N+]1(C)CCC(COC(=O)Nc2ccc(F)cc2-c2cccc(Cl)c2)CC1	1911573160	DUMGHCJXMGZUEK-UHFFFAOYSA-O	391.894	5.181	5	1	GKBF	
CN1CCCC[C@H]1[C@H](O)c1cc2ccccc2c2cc(Br)ccc12	221703249	YCWVFTQLVFWLNR-LEWJYISDSA-N	384.317	5.273	5	1	GKBF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)n1	587079443	KQXYRTHLGGYVSR-LLVKDONJSA-N	376.851	5.147	5	1	GKBF	
O=[N+]([O-])c1ccc2c(c1)C(=Cc1ccccc1Br)c1ccccc1-2	1857620080	HMMOMTQEOONFPP-UHFFFAOYSA-N	378.225	5.927	5	1	GKBF	
Oc1ccc(-c2cccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2)cc1	586897338	BEFCTUIHCDAVES-UHFFFAOYSA-N	388.430	5.699	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3cccc(Br)c3[nH]2)ccc1Cl	587047076	ALUUUBBDBKMUMJ-ALCCZGGFSA-N	378.613	5.057	5	1	GKBF	
Cc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c(Cl)c2)cc1F	587144745	CXIDKBIWMQCWOP-UHFFFAOYSA-N	399.784	6.045	5	1	GKBF	
NCCCCOc1ccccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21	1857581283	AQQAEEXPUWNESQ-UHFFFAOYSA-N	386.451	5.282	5	1	GKBF	
CN1CCCC[C@H]1C[C@H](O)c1cc2ccccc2c2cc(Br)ccc12	221611343	RRWKFRVXKDRBGB-JTSKRJEESA-N	398.344	5.663	5	1	GKBF	
Cc1ccc(CSCCc2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	586971265	QAWVFIJHHIUJLF-UHFFFAOYSA-N	384.508	5.444	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1cccc2cc3c(Cl)cccc3cc12	59796699	HYPKEIFYTKNBGD-XMMPIXPASA-N	383.963	6.582	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1cc2c(Cl)cccc2c2ccccc12	169339611	LMBSSNRMRDYHHO-DEOSSOPVSA-N	383.963	6.582	5	1	GKBF	
O=[N+]([O-])c1cccc(-c2cnc(N(Cc3ccccc3)c3ccccc3)s2)c1	71319312	XCAZWMAOMHDZFH-UHFFFAOYSA-N	387.464	6.057	5	1	GKBF	
CCCC[C@H]1CC[C@H](c2ccc(-c3nc4c([N+](=O)[O-])cccc4[nH]3)cc2)CC1	586880588	NCBOLPOWNGFNFE-QAQDUYKDSA-N	377.488	6.602	5	1	GKBF	
CCCCn1c(=O)c2ccccc2c2cc(C(=O)NC3CCCCC3)ccc21	169326783	FJFWSUACPOZVPJ-UHFFFAOYSA-N	376.500	5.017	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	962946711	ILQHHMYIWBIRNF-SGANQWHYSA-N	395.462	5.273	5	1	GKBF	
C/C(=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)c1nc2ccccc2[nH]1	28861769	WWCSBWVYEIOBFX-ZRDIBKRKSA-N	379.803	5.945	5	1	GKBF	
CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1	102931544	HBSWMATYASLRBW-HPNDGRJYSA-N	394.478	5.559	5	1	GKBF	
COc1ccc2c3c(c4cc(OC)c(OC(C)C)cc4c2c1)C[C@H]1CCCN1C3	28817911	RKKLRBKHRKEFBI-MRXNPFEDSA-N	391.511	5.318	5	1	GKBF	
Cc1ccc2c3c(c4c(nc13)-c1cc([N+](=O)[O-])ccc1C4)-c1ccccc1C2=O	587099091	XEJJNNXXMABCBY-UHFFFAOYSA-N	378.387	5.234	5	1	GKBF	
Cc1cc(/C=C/c2cccc(C(=O)Oc3ccccc3[N+](=O)[O-])c2)cc(C)c1O	58563531	SQNQOBGKYCCYBB-ZHACJKMWSA-N	389.407	5.307	5	1	GKBF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c1	587242247	PYNPVYJYEFXWNT-UHFFFAOYSA-N	386.839	5.166	5	1	GKBF	
O=Cc1ccc(-c2cc(F)ccc2-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1	587159323	YJYBXVYCXMICFZ-UHFFFAOYSA-N	395.777	5.410	5	1	GKBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1Cc1c[nH]c2ccc(Br)cc12	587644338	VOESQBLTVXYYBO-UHFFFAOYSA-N	384.233	5.219	5	1	GKBF	
COc1ccc([C@H](O)[C@@H](C)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587937987	RUJSOTOUEHNCQA-OYLFLEFRSA-N	382.463	5.715	5	1	GKBF	
Cc1ccc(Cc2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1C(F)(F)F	587095872	YHBINYCOEFYYNA-UHFFFAOYSA-N	392.384	5.577	5	1	GKBF	
Cc1cc(F)c2[nH]c(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)nc2c1	587136199	WWTGXACCKXVXRQ-UHFFFAOYSA-N	379.366	5.700	5	1	GKBF	
Cc1cc([N+](=O)[O-])ccc1Sc1c2ccccc2nc2cc(Cl)ccc12	5552671	LZIWXOTUMNLQOY-UHFFFAOYSA-N	380.856	6.409	5	1	GKBF	
O=c1[nH]ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(F)cc3c12	29136029	CMQVWDQTOHJZLK-UHFFFAOYSA-N	381.769	5.156	5	1	GKBF	
CC[C@H](C)Nc1ncc(-c2nc(C)c(C)s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174703	IKSNHQBPXRZMMW-NSHDSACASA-N	383.477	5.003	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3ccc(Br)c(F)c3[nH]2)ccc1Cl	587047330	GOXOTMDUTQOQLV-KXFIGUGUSA-N	396.603	5.197	5	1	GKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cc(Cl)c(F)c(F)c2[nH]1	587110263	XYHNHSKXLZZUNU-UHFFFAOYSA-N	391.683	5.012	5	1	GKBF	
CCN(CC)CCCNc1ncc(C)c2c1c1ccc3cc(O)ccc3c1n2C	29321071	RIENLXWBBOAQEO-UHFFFAOYSA-N	390.531	5.038	5	1	GKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(F)cc1	49816729	DYJWFOYAGMZBFA-HXUWFJFHSA-N	382.366	5.299	5	1	GKBF	
COc1ccc([C@@H](O)[C@H](C)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587937985	RUJSOTOUEHNCQA-OWJWWREXSA-N	382.463	5.715	5	1	GKBF	
CCCCNCCCOc1ccc2c(=O)c3c(Cl)cc(Cl)cc3[nH]c2c1	1857596435	DAEAEOPUOOHIQF-UHFFFAOYSA-N	393.314	5.147	5	1	GKBF	
C=C1c2nc3ccccc3n2C=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1	5543007	NNTVTPWJSVXMMD-UHFFFAOYSA-N	380.407	5.391	5	1	GKBF	
O=[N+]([O-])c1cnc(NC2CCCCCC2)nc1Nc1ccc(Cl)c(Cl)c1	64499193	TWNOSHOXUYVODK-UHFFFAOYSA-N	396.278	5.570	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc12	587069540	FBYPODQINMEWRD-UHFFFAOYSA-N	379.803	5.371	5	1	GKBF	
CC(C)=CCc1c2c(c3oc4ccc(O)cc4c(=O)c3c1O)C=CC(C)(C)O2	209140361	XJXGTNIKIYKNSH-UHFFFAOYSA-N	378.424	5.050	5	1	GKBF	
C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccccc1	13677734	OKDUGJHFJLEGLC-UHFFFAOYSA-N	397.995	6.560	5	1	GKBF	
CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CCc2ccccc2)c1C	82157887	YISCUJVWOCQXGL-UHFFFAOYSA-N	392.455	5.100	5	1	GKBF	
CCCc1c(-c2ccc(Cl)c(Br)c2)[nH]c2cccc([N+](=O)[O-])c12	587642953	AGJFCOQMCVTAKU-UHFFFAOYSA-N	393.668	6.112	5	1	GKBF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587951379	UAMXVWJGIOZUTD-GYSYKLTISA-N	396.285	5.280	5	1	GKBF	
COc1cc2cnc(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)c2cc1OC	36388899	YFMSPGKRAHSODP-UHFFFAOYSA-N	386.407	5.494	5	3	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2=O	587473430	UTZYDOAEHYRHPI-NRFANRHFSA-N	393.395	5.219	5	1	GKBF	
CC(C)c1nn(C)c2c1[C@@H](c1ccc3ccc4cccc5ccc1c3c45)NCC2	962907692	IHBOLZDFPBCLBX-AREMUKBSSA-N	379.507	5.676	5	1	GKBF	
CC(=C/C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C(=O)O)/C=C/C(=O)O	33833076	ZVKOASAVGLETCT-YSILFSKOSA-N	380.484	5.722	5	1	GKBF	biogenic,in-vitro
Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2cccc([N+](=O)[O-])c12	587645964	HBVGQPRFZWSRPK-UHFFFAOYSA-N	388.267	6.089	5	1	GKBF	
O=[N+]([O-])c1ccccc1Cn1c(C(F)(F)F)nc2cc(Cl)c(Cl)cc21	82149599	QDOSMJIUPAFVRH-UHFFFAOYSA-N	390.148	5.318	5	1	GKBF	
O[C@H](CC[C@H]1CCCCN1)c1cc2ccc(Cl)cc2c2cc(Cl)ccc12	169338564	ZNWNACXHCYRJSS-VGOFRKELSA-N	388.338	6.256	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1F	587139581	KQGSUWSPHRQDNT-UHFFFAOYSA-N	397.793	5.510	5	1	GKBF	
COC(=O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12	199793292	KFUDWAOHGGVVJS-UHFFFAOYSA-N	381.794	5.106	5	1	GKBF	
O=[N+]([O-])C[C@@H](c1ccccc1F)c1c(-c2ccccc2)[nH]c2cc(F)ccc12	1857573454	MWAJPKOLYIAOKQ-SFHVURJKSA-N	378.378	5.522	5	1	GKBF	
Cc1coc2c3ccc4c(c3c3[nH]c(-c5ccccc5O)nc3c12)CCCC4(C)C	1857656149	ABIBNSPWRAZCPX-UHFFFAOYSA-N	396.490	6.757	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-c3nc4ccccc4[nH]3)c(-c3ccc(Cl)cc3)[nH]c2c1	587644574	FRWMFVMKWKXRPF-UHFFFAOYSA-N	388.814	5.940	5	1	GKBF	
CC(C)=CCC/C(C)=C/COc1cc(O)c2c(=O)c3c(O)cc(C)cc3oc2c1	14815333	QVIUVRLKQOTQKE-OVCLIPMQSA-N	394.467	5.737	5	1	GKBF	
O=[N+]([O-])c1ccc2[nH]c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nc2c1	587112415	MLXYNHZFYIDCMG-UHFFFAOYSA-N	399.328	5.949	5	1	GKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c2)c1	587270911	WUBLAHCLFJDMTI-UHFFFAOYSA-N	385.210	5.507	5	1	GKBF	
CC[N@@+](C)(c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1)C(C)C	1857584875	UBJYPZWRWPADOK-AREMUKBSSA-O	378.496	5.268	5	1	GKBF	
O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccccc2F)s1	96270206	SBLDDVHMLHTLIF-UHFFFAOYSA-N	390.867	5.651	5	1	GKBF	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC[N+](C)(C)C	225439674	NJSSWIYQGNCVTH-SNPVRQPZSA-N	390.632	6.382	5	1	GKBF	in-vitro
C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587148504	BEZRCSZPDWWEBD-LLVKDONJSA-N	376.366	5.078	5	1	GKBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)Nc1cc(C(F)(F)F)ccc1Cl	587646068	ISIVQLAJHITMDK-UHFFFAOYSA-N	397.740	5.309	5	1	GKBF	
COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccc3ccccc3n2)cc1	587648464	DXZOXIOUVZNHGI-UHFFFAOYSA-N	395.418	5.967	5	1	GKBF	
CC(C)=CCC[C@]1(C)C=Cc2c(cc3oc4cc(O)ccc4c(=O)c3c2O)O1	84758208	XMXKBMAJOOEHTP-HSZRJFAPSA-N	378.424	5.268	5	1	GKBF	
O=C(c1sc2cc(Cl)ccc2c1Cl)c1coc2cc([N+](=O)[O-])ccc12	587280750	WYCMOGDNTBYEEX-UHFFFAOYSA-N	392.219	6.094	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1c3ccccc3nc3ccc(C)cc13)CC2=O	587489372	LOKFJGZRMUPPQV-DEOSSOPVSA-N	397.474	6.061	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-c3ccccc3Br)c(-c3ccccc3)[nH]c2c1	587643420	FAXPREHWDYRZHB-UHFFFAOYSA-N	393.240	6.173	5	1	GKBF	
O=C(c1c(-c2cccs2)[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)C(F)(F)F	587645556	YTNAGMFZFQBTEI-UHFFFAOYSA-N	390.289	5.185	5	1	GKBF	
Cc1ccc2c(ccc3nc(-c4cc(Br)cc([N+](=O)[O-])c4C)[nH]c32)n1	586980030	NIGHRCLOJRZHMO-UHFFFAOYSA-N	397.232	5.066	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c1F	587138993	BTHSMUUBNIBLGL-UHFFFAOYSA-N	397.793	5.510	5	1	GKBF	
CC[C@@H](C)Nc1ncc(-c2nc(C)c(C)s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174702	IKSNHQBPXRZMMW-LLVKDONJSA-N	383.477	5.003	5	1	GKBF	
Cn1c2c3ccccc3nc-2c(Sc2ccc(Cl)cc2)c2cc(F)ccc21	147776646	DUSZHJCIJBWEAG-UHFFFAOYSA-N	392.886	6.775	5	1	GKBF	
O=[N+]([O-])c1cc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c2cc1Cl	587782048	GDUALTAJLXNSMX-UHFFFAOYSA-N	395.802	5.076	5	1	GKBF	
O=[N+]([O-])c1ccc([C@@H]2CCCC[C@]23c2ccc(F)cc2C[C@@H]2CCCN23)cc1	963111152	WHLLFGPQNZLQLX-QNWVGRARSA-N	380.463	5.308	5	1	GKBF	
CC(C)=CCOc1cc(O)c2c(=O)c3cc(OCC=C(C)C)c(O)cc3oc2c1	1857604695	YCOCMTVJTWKNSQ-UHFFFAOYSA-N	396.439	5.047	5	1	GKBF	
COc1ccc2nc3cc(Cl)ccc3c(Oc3ccc(C(C)=O)cc3)c2c1	27524565	ZWXYIVXXTIUDGO-UHFFFAOYSA-N	377.827	6.045	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2c(F)cnc(Cl)c2[nH]1	586969378	QVMOZASPJLSYNQ-UHFFFAOYSA-N	380.832	5.074	5	1	GKBF	
Cc1sc2c(c1C)CCN[C@]2(c1ccccc1)[C@H](C)c1ccc([N+](=O)[O-])cc1	963031399	UBLWRTLQPFSDPM-MWTRTKDXSA-N	392.524	5.466	5	1	GKBF	
Cc1ccc2c(O)nc3c(C)cc(O)c(-c4ccc([C@@H](C)N(C)C)cc4)c3c2c1	1857555668	GKRJEKYPYKMFPJ-MRXNPFEDSA-N	386.495	5.706	5	1	GKBF	
O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CCC=CCC3	253651273	OLEJJFVQPXRZGL-UHFFFAOYSA-N	391.474	5.496	5	1	GKBF	
c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1	64622650	KDEZIUOWTXJEJK-UHFFFAOYSA-N	378.474	8.606	5	1	GKBF	in-vitro
CC(C)(C)c1cc(C(=O)N2CCc3cc([N+](=O)[O-])ccc32)cc(C(C)(C)C)c1	40565589	QCWYTJSSSJJGQI-UHFFFAOYSA-N	380.488	5.393	5	1	GKBF	
Cc1nc(N[C@H](C)c2cccc([N+](=O)[O-])c2)cc(-c2ccc3occ(C)c3c2)n1	205843558	NSULWQSDABBYLB-CQSZACIVSA-N	388.427	5.588	5	1	GKBF	
Cc1cccc(-c2ccccc2)c1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	586878862	LYUWYQCENYHTAL-UHFFFAOYSA-N	386.458	6.302	5	1	GKBF	
Cc1ccc(C(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])s2)cc1	40938170	KWLNMBRQHKBCMR-UHFFFAOYSA-N	389.436	5.048	5	1	GKBF	
Cc1c(-c2cccc([N+](=O)[O-])c2)nc2c(C)ccc3c2c1-c1ccccc1C3=O	587099056	WJDRSTIAVGGDRU-UHFFFAOYSA-N	380.403	5.638	5	1	GKBF	
Cc1cc2nc(-c3c(-n4cccc4)sc4c3[C@@H](C)CCC4)[nH]c2cc1[N+](=O)[O-]	587032154	ZJXZMVXQTBIOBF-LBPRGKRZSA-N	392.484	5.739	5	1	GKBF	
O=[N+]([O-])c1ccc2c(CSc3ccccc3)c(-c3ccc(F)cc3)[nH]c2c1	587646036	QWACPJNZCGNIIE-UHFFFAOYSA-N	378.428	6.175	5	1	GKBF	
Nc1ccc(Sc2ccc3c4c2cccc4c(=O)n2c4ccccc4nc32)cc1	96934432	JWZBJFTVSGFWQH-UHFFFAOYSA-N	393.471	5.325	5	1	GKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc(-c2ccccc2)nc2c1ccc1ccccc12	169333944	GGGKKTZMINZAGH-NLFFAJNJSA-N	382.507	5.621	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1cccc2cc3cccc(Cl)c3cc12	169336976	WPOPCZPTZAHLDC-DEOSSOPVSA-N	383.963	6.582	5	1	GKBF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc4c(ccc5ccccc54)c1)[C@@H](C2)C3=O	587445502	KGZDNKZBKCUUDD-NVQXNPDNSA-N	380.443	5.664	5	1	GKBF	
CCCC[C@H]1CC[C@H](c2ccc(-c3nc4cc(F)c([N+](=O)[O-])cc4[nH]3)cc2)CC1	586881882	WTEFOLFZFYJHBY-WKILWMFISA-N	395.478	6.741	5	1	GKBF	
O=[N+]([O-])Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccccc1	587627615	FPNHLWIUMBVBIP-UHFFFAOYSA-N	388.267	5.649	5	1	GKBF	
C[C@@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)Cc1ccccc1	40602068	IWXNYWXYTMOUPJ-IBGZPJMESA-N	375.561	5.954	5	1	GKBF	
CC(=O)c1ccc(-c2cc(-c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)ccc2F)cc1	587139337	GZCYZRLNGZLANU-UHFFFAOYSA-N	389.386	5.455	5	1	GKBF	
Cc1ccc(NC2(c3nc4c5cccnc5c5ncccc5c4[nH]3)CCCC2)cc1	587236678	DISVFWXLWYFMTF-UHFFFAOYSA-N	393.494	5.849	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3ccc(SC(F)(F)F)cc3[nH]2)ccc1Cl	587048391	VCJSVCFBYVSORX-QHHAFSJGSA-N	399.781	5.907	5	1	GKBF	
O=C1C[C@H](c2cc([N+](=O)[O-])c(Cl)cc2Cl)Oc2c1ccc1c2CCCC1	587501733	CWXYFLLCFIBEQR-GOSISDBHSA-N	392.238	5.487	5	1	GKBF	
O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC/C=C\CC3	101274257	OLEJJFVQPXRZGL-UPHRSURJSA-N	391.474	5.496	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cc1	587272181	PAHSSJXOXWKDPJ-UHFFFAOYSA-N	399.328	5.949	5	1	GKBF	
COc1cc(-c2cc(=S)c3ccc4ccccc4c3o2)cc(OC)c1OC	1857577933	DQZOUBHPTCIKDK-UHFFFAOYSA-N	378.449	6.008	5	1	GKBF	
Cc1c(Br)ccc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12	587048332	SRIAXLAHOQBDRW-XVNBXDOJSA-N	392.640	5.366	5	1	GKBF	
O=C1c2ccccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(Cl)cc1F	653818677	YQTMAHMCEJHIEC-UHFFFAOYSA-N	384.750	5.472	5	1	GKBF	
COc1cc(OC)c2ssc3c(OC)cc(OC)c4ssc1c2-c43	1628594	GAXPEBJJRKJTNF-UHFFFAOYSA-N	398.552	5.940	5	1	GKBF	
CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c(=O)c3ccc(O)c(C)c3oc12	2356514410	FINGCSLVHSYQQW-UHFFFAOYSA-N	394.467	5.607	5	1	GKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(F)cc1	49816730	DYJWFOYAGMZBFA-FQEVSTJZSA-N	382.366	5.299	5	1	GKBF	
CCCCCN(CCCCC)C[C@H](O)c1cccc2c1ccc1ccccc12	169337041	HWGAQMCBPZRKJP-SANMLTNESA-N	377.572	6.709	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc4ccccc4cc3[nH]2)cc([N+](=O)[O-])c1	587136101	CFQJMPRVLRSURJ-UHFFFAOYSA-N	397.409	6.406	5	1	GKBF	
CN(C)CCOc1ccccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21	1857545184	OKTQTIZXVYCQKU-UHFFFAOYSA-N	386.451	5.105	5	1	GKBF	
Cc1ncsc1-c1c[nH]cc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587028447	PKBDDPZYKGCRAB-UHFFFAOYSA-N	380.476	6.296	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)ccc1Cl	587047112	BSKKWLWAJSEYSP-DUXPYHPUSA-N	385.704	5.453	5	1	GKBF	
Clc1ccc(C2(c3nc4c5cccnc5c5ncccc5c4[nH]3)CCC2)cc1	587074143	QVSVXYBPBIMNNK-UHFFFAOYSA-N	384.870	5.783	5	1	GKBF	
O=C(NCCc1nc2c3ccccc3c3ccccc3c2[nH]1)OCc1ccccc1	587228243	KRLCKGZERBBGGK-UHFFFAOYSA-N	395.462	5.338	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@](C)(c1c3ccccc3cc3ccccc13)CC2=O	587489838	PWIUTODFXNYXEW-HHHXNRCGSA-N	396.486	6.532	5	1	GKBF	
O=[N+]([O-])c1cc(-c2cc3c4c(cccc4n2)CC3)ccc1OCc1ccccc1	587211508	RTPLICDOSDHUBD-UHFFFAOYSA-N	382.419	5.488	5	1	GKBF	
CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4ccccc4)cc-3oc2c1	31569663	ZDNCMNRXKKHIBI-VYIQYICTSA-N	393.490	6.164	5	1	GKBF	
O=C1c2cccc(Cl)c2C(Cc2ccccc2[N+](=O)[O-])c2c(Cl)cccc21	64436264	IOFPOIDKYXYVSP-UHFFFAOYSA-N	398.245	5.821	5	1	GKBF	
CCC[C@@H](C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12	95560092	GHTJAVZFEZREIC-GOSISDBHSA-N	379.507	6.908	5	1	GKBF	
COc1ccc(-c2ccc(-c3nc4cccc([N+](=O)[O-])c4[nH]3)c(F)c2)c(F)c1	587152314	LUGVDJOTIOTYRS-UHFFFAOYSA-N	381.338	5.092	5	1	GKBF	
O=C1C[C@@](c2ccccc2)(c2cccc([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587512181	LULLSYVBIPYKSQ-RUZDIDTESA-N	399.446	5.383	5	1	GKBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)Oc1c(Cl)cc(Cl)cc1Cl	587644412	BRMIRLYSWLBGEE-UHFFFAOYSA-N	399.617	5.564	5	1	GKBF	
CO[C@H](C)COC1CCC(c2nc3c4ccccc4c4ccccc4c3[nH]2)CC1	587953124	ZVFAQTMBVDMWHL-WWDZGPRUSA-N	388.511	5.947	5	1	GKBF	
O=c1oc2ccccc2c2nc3c(ccc4cc[nH]c43)c(-c3ccc(Cl)cc3)c12	1911584890	UUDLDNHKPZXFOK-UHFFFAOYSA-N	396.833	6.296	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc([N+](=O)[O-])c1	587136553	KGESYPYCRQFLLI-UHFFFAOYSA-N	392.346	5.161	5	1	GKBF	
COc1ccc([C@H](c2ccccc2)c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1	587931728	DAHVWMLKVKZPLA-FQEVSTJZSA-N	393.830	5.313	5	1	GKBF	
Cc1cccc(-c2ccccc2)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1	586878128	CHMOVEJUPNHJTI-UHFFFAOYSA-N	384.482	7.512	5	1	GKBF	
C[C@H](c1nc2cc3nc4ccccc4nc3cc2[nH]1)c1ccccc1C(F)(F)F	587097046	GXMLUGYUUPUTOA-LBPRGKRZSA-N	392.384	5.830	5	1	GKBF	
Cc1c(-c2cc([N+](=O)[O-])ccc2O)nc2cccc3c2c1-c1ccccc1C3=O	587105273	VZDKBTQLVGZFAX-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
Cc1[nH]c2ccc(F)c(Cl)c2c1-c1ccc(OC(F)(F)F)cc1[N+](=O)[O-]	587629619	FGDZUZCBBWJAJH-UHFFFAOYSA-N	388.704	5.743	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)o1	587264608	ISOOFHHIMMPPKD-UHFFFAOYSA-N	391.280	5.556	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1cc2ccccc2c2c(Cl)cccc12	169339605	FVIYPXXGWYYSNS-QHCPKHFHSA-N	383.963	6.582	5	1	GKBF	
c1ccc(-c2cccc(Cc3nc4c5cccnc5c5ncccc5c4[nH]3)c2)cc1	587961578	LUFRUTRBFLKEJP-UHFFFAOYSA-N	386.458	5.917	5	1	GKBF	
Cc1oc2c(c1C)c(C)c(O)c1c3c4c(c(C)c(=O)cc-4oc12)[C@H](C)[C@@H](C)O3	14638542	WEDPJEXRPYHODY-PRHODGIISA-N	378.424	5.468	5	1	GKBF	biogenic
CCC[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](O[C@H]1c3ccccc3CSc3ccccc31)C2	254132906	PSQHALLZUQLPFH-YRDOANTDSA-N	394.604	5.948	5	1	GKBF	
O=S(=O)(/C=C\c1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccccc1	586924683	UAMNSFQSFBFEKT-PFONDFGASA-N	384.460	5.314	5	1	GKBF	
CCCNc1cc2oc3c/c(=N/CC)c(C)cc-3nc2c2cc3ccccc3cc12	29059007	LRMFXVWVMUQJBI-MEFGMAGPSA-N	395.506	6.290	5	1	GKBF	
Cc1ccc2c(ccc3[nH]c(-c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)nc32)n1	587271473	CIDNFIISZURZCV-UHFFFAOYSA-N	396.406	5.787	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(-c3ccccc3[N+](=O)[O-])s1)O2	587411656	UEHAYCNUDNAYLD-NRFANRHFSA-N	394.452	5.095	5	1	GKBF	
CCSc1ccc([N+](=O)[O-])cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587533846	WNZUXXCRPUEDFW-IBGZPJMESA-N	383.469	5.292	5	1	GKBF	
CC1CCN(CCc2c(-c3ccc(F)cc3)[nH]c3cccc([N+](=O)[O-])c23)CC1	587646103	TVAINPCTFWDPAN-UHFFFAOYSA-N	381.451	5.157	5	1	GKBF	
Cc1ccc2c(c1)c(O)nc1c(C)cc(O)c(-c3ccc([C@@H](C)N(C)C)cc3)c12	1857611664	NHJDVNUQBCIRCJ-MRXNPFEDSA-N	386.495	5.706	5	1	GKBF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cccc(F)c1[N+](=O)[O-]	587864070	CDQQAMRITTUITR-UHFFFAOYSA-N	395.312	5.004	5	1	GKBF	
C[N@+]1(CCOC(=O)[C@@H](c2ccccc2)[C@@H]2C=CCC2)CCCC12CCCCC2	653702318	WULFEGPMCRCHNR-MVERNJQCSA-N	382.568	5.223	5	1	GKBF	
CC(C)(C)C(=O)Nc1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587241519	DZDZIUGTAFRWRO-UHFFFAOYSA-N	395.466	5.311	5	1	GKBF	
COc1ccc(S(=O)(=O)Oc2c3ccccc3c(Cl)c3ccccc23)cc1	28826803	BNLYIBCPXAKZPE-UHFFFAOYSA-N	398.867	5.423	5	1	GKBF	
Cc1ccc2c(c1)N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1C(=O)CC(C)(C)CC1=N2	169722116	ZBVGUGZNTDDCOP-NHCUHLMSSA-N	377.444	5.148	5	1	GKBF	
COc1cccc(C2(c3nc4cc5nc6ccccc6nc5cc4[nH]3)CCCC2)c1	587931591	BIKDXMQTBLWQOP-UHFFFAOYSA-N	394.478	5.528	5	1	GKBF	
O=c1oc2ccccc2c2nc(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)c12	96932379	SLOVIHRZGLUABB-UHFFFAOYSA-N	394.386	5.583	5	1	GKBF	
C[C@@]1(c2cc3cc([N+](=O)[O-])ccc3o2)CC(=O)c2ccc3c(c2O1)CCCC3	587512986	QTGULDJWUVMCEQ-QFIPXVFZSA-N	377.396	5.100	5	1	GKBF	
O=C(O)c1cccnc1SCc1nc2c3ccccc3c3ccccc3c2[nH]1	586968717	QFIMAKWTNDWDJL-UHFFFAOYSA-N	385.448	5.255	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3ccc(F)c(Br)c3[nH]2)ccc1Cl	587047126	CDMZXKLXMBGDMF-QHHAFSJGSA-N	396.603	5.197	5	1	GKBF	
CCCCc1c(-c2c(O)cc(OC)c(Cl)c2O)[nH]c2cc([N+](=O)[O-])ccc12	587644695	KTLUJMLNNZWMES-UHFFFAOYSA-N	390.823	5.159	5	1	GKBF	
CCc1ccc(C(=O)CCc2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	587956513	DYUPYTRSQVKDFX-UHFFFAOYSA-N	380.451	5.037	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(OC(C)C)cc2[nH]1	586972196	DXXGYVHKCZEYEA-UHFFFAOYSA-N	385.489	5.673	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1c(Cl)ccc([N+](=O)[O-])c1Cl)CC2=O	587462658	QIAQBQYPCVROSW-HNNXBMFYSA-N	396.226	5.266	5	1	GKBF	
CCCCc1c(-c2c(O)cc(OC)c(Cl)c2O)[nH]c2cccc([N+](=O)[O-])c12	587644583	GBINJZDCTNKOHV-UHFFFAOYSA-N	390.823	5.159	5	1	GKBF	
CC(C)=CCCC(C)=CCc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O	2356474424	RJLWIAOXQDZMTB-UHFFFAOYSA-N	380.440	5.298	5	1	GKBF	
O=C1C[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)Oc2c1ccc1c2CCCC1	587513367	RRZSQYFIOMBNJQ-QFIPXVFZSA-N	389.407	5.440	5	1	GKBF	
O=c1c(-c2cccs2)coc2c1c(O)cc1occ(-c3cccs3)c(=O)c12	653916355	BINOOBVVYUPTSO-UHFFFAOYSA-N	394.429	5.062	5	1	GKBF	
CNC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169337983	IAJPLRKFEUZILL-KRWDZBQOSA-N	387.323	5.283	5	1	GKBF	
COc1cc2sc3ccc(-c4ccc5[nH]ccc5c4)cc3c(=O)c2cc1OC	12477472	WJKGGTOGXZWIER-UHFFFAOYSA-N	387.460	5.580	5	3	GKBF	
C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)c1cc2c3c(cccc3n1)CC2	587217559	XECUSEWHMREXEQ-HNNXBMFYSA-N	393.442	5.733	5	1	GKBF	
COc1ccccc1-c1noc(-c2ccc(-c3ccccc3C)c([N+](=O)[O-])c2)n1	59240043	KWGIMEXFQIDRBU-UHFFFAOYSA-N	387.395	5.296	5	1	GKBF	
Cc1cc2[nH]c(-c3c(C)cccc3-c3ccc(Cl)cc3)nc2cc1[N+](=O)[O-]	587073824	LWEGEEAWQMOBOA-UHFFFAOYSA-N	377.831	6.075	5	1	GKBF	
FC(F)(F)c1ccccc1Cc1nc2c3ccccc3c3ccccc3c2[nH]1	587107046	HOPUCYCIBYFJLJ-UHFFFAOYSA-N	376.381	6.479	5	1	GKBF	
O=C(Cc1ccc(OCc2ccccc2)cc1)c1coc2cc([N+](=O)[O-])ccc12	587279894	SQCUXELEMSNZDT-UHFFFAOYSA-N	387.391	5.345	5	1	GKBF	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Nc1ccc(Cl)cc1Cl	40391840	DODBDYHACUBPNM-UHFFFAOYSA-N	396.108	5.572	5	1	GKBF	
CC(C)=Cc1nc(Nc2cccc(C(F)(F)F)c2)c2cc([N+](=O)[O-])ccc2n1	45299963	VWAXVTKDBYRGCS-UHFFFAOYSA-N	388.349	5.724	5	1	GKBF	
CC[C@H](C)Sc1nc2c3ccccc3nc-2c(O)n1-c1ccc([N+](=O)[O-])cc1	100705996	YXQUEVSIBDDFCB-LBPRGKRZSA-N	394.456	5.030	5	1	GKBF	
CC[C@@]1(CSc2ccccc2[N+](=O)[O-])CC(=O)c2ccc3c(c2O1)CCCC3	587529943	ABFKCXBADKHMRG-QFIPXVFZSA-N	397.496	5.380	5	1	GKBF	
CC(C)(C)c1[nH]c2cc(Cl)c(F)cc2c1Oc1ccc([N+](=O)[O-])cc1Cl	587628393	NTZFGTYLSMHFBD-UHFFFAOYSA-N	397.233	6.612	5	1	GKBF	
O=c1c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2[nH]c2cccc(F)c12	1911580821	IRDRXQQWGCZAQI-UHFFFAOYSA-N	389.304	5.511	5	1	GKBF	
Cc1ccc(C(=O)c2c(-c3cccc(F)c3)[nH]c3cc([N+](=O)[O-])ccc23)c(O)c1	587646129	UEHSMYDEOCXVAX-UHFFFAOYSA-N	390.370	5.127	5	1	GKBF	
Cc1ccc(-c2n[nH]cc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	1772651640	FBSPLRFYKJDZKJ-UHFFFAOYSA-N	376.423	5.025	5	1	GKBF	
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1ccccc1	28646020	ZKFCNQQCJQXNMJ-UHFFFAOYSA-N	397.865	5.563	5	1	GKBF	
Fc1cc(Br)cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587161666	ZXPWSJIOAAMCQZ-UHFFFAOYSA-N	393.219	5.228	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3ccc4cccc5ccc1c3c45)O2	587404263	CXHRLPFAODKDEN-QHCPKHFHSA-N	377.443	6.181	5	1	GKBF	
CC(C)(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1Oc1ccc([N+](=O)[O-])cc1Cl	587644630	IXUFIQLSZIMWPN-UHFFFAOYSA-N	389.795	5.728	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c1F	587139608	LWDQXHCIHCXTHO-UHFFFAOYSA-N	391.733	5.543	5	1	GKBF	
O=C(c1ccc(Br)cc1)c1c(C(F)F)[nH]c2cccc([N+](=O)[O-])c12	587646358	PRSURQBEDQYGIL-UHFFFAOYSA-N	395.159	5.007	5	1	GKBF	
CC(C)c1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c(O)c(C(C)C)c1	586897046	WIFMBEZPQGIRCN-UHFFFAOYSA-N	394.518	7.489	5	1	GKBF	
O=[N+]([O-])c1ccc(F)cc1OCc1nc2ccc(Sc3ccccc3)cc2[nH]1	587159596	UBHFJCLHRQZRIG-UHFFFAOYSA-N	395.415	5.340	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-c3nc4ccccc4[nH]3)c(-c3cccc(Cl)c3)[nH]c2c1	587644465	FCGDFMLCVACIEF-UHFFFAOYSA-N	388.814	5.940	5	1	GKBF	
C[N+](C)(C)CCO[P@](=O)(O)OCCCCCC1CCCCCCCCC1	29134132	DLDDVCKMVXRXCZ-UHFFFAOYSA-O	392.541	5.527	5	1	GKBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@H](c1ccccc1)c1ccc(C(C)(C)C)cc1	5893102	XADPOCNZKTWWIK-JOCHJYFZSA-N	393.487	5.203	5	1	GKBF	
Cc1ncc([N+](=O)[O-])n1CCS[C@H](c1ccccc1)c1ccccc1Cl	28473785	ZDLWKEHRDXDMMW-LJQANCHMSA-N	387.892	5.276	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(Cc3ccc(Cl)cc3)c(CCc3ccccc3)c12	587644402	AZOHXUIHKYARIY-UHFFFAOYSA-N	390.870	6.106	5	1	GKBF	
COc1ccc(Cn2c3nc(N(C)C)cc(N)c3c3ccc4ccccc4c32)cc1	43014293	ZTMTWCYAELCKLX-UHFFFAOYSA-N	396.494	5.048	5	1	GKBF	
COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccc(Cl)cc2)cc1	587644435	CQNWTUXQLDFNPR-UHFFFAOYSA-N	378.815	6.072	5	1	GKBF	
CCCCN(CCCC)c1ccc2nc3ccc(=[N+](CC)CC)cc-3oc2c1	28643177	URVGPJGNOKPZQV-UHFFFAOYSA-N	380.556	5.151	5	1	GKBF	
O=[N+]([O-])c1ccccc1NC(=S)Nc1nc2c(ccc3ccccc32)s1	103294842	UIPZAMHEKVHZLM-UHFFFAOYSA-N	380.454	5.167	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(Cl)cnc3[nH]2)cc([N+](=O)[O-])c1	587136012	VBXCEUKVEJSENQ-UHFFFAOYSA-N	382.782	5.301	5	1	GKBF	
Fc1cc(Br)ccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587142612	HYISVVWMBXVQIO-UHFFFAOYSA-N	393.219	5.228	5	1	GKBF	
Fc1cc(Br)cnc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587158010	TUGBOEKJWLBDEB-UHFFFAOYSA-N	392.231	5.833	5	1	GKBF	
CN1CCCC[C@@H]1C[C@@H](O)c1cc2ccccc2c2cc(Br)ccc12	169339386	RRWKFRVXKDRBGB-VGOFRKELSA-N	398.344	5.663	5	1	GKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cc(Cl)cc(Cl)c2[nH]1	587109747	NDGVQUKOWBPCKU-UHFFFAOYSA-N	390.148	5.388	5	1	GKBF	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280173	MMEUIWZQNGKKMX-HNNXBMFYSA-N	394.210	5.688	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1c3ccccc3nc3ccccc13)CC2=O	587491539	UUOLXMMQAAJDSM-HSZRJFAPSA-N	383.447	5.753	5	1	GKBF	
O=[N+]([O-])c1ccc2c(CSc3ccc(F)cc3)c(-c3ccc(F)cc3)[nH]c2c1	587645687	HZTVJLPRXBGATN-UHFFFAOYSA-N	396.418	6.314	5	1	GKBF	
O=[N+]([O-])c1ccc2oc3nccc(NCc4cccc(Br)c4)c3c2c1	1857754402	ABKLKGFJNJSOHF-UHFFFAOYSA-N	398.216	5.264	5	1	GKBF	
Cc1ccc(-c2c3ccc4cc[nH]c4c3nc3c2c(=O)oc2ccccc23)cc1	1911576538	XNIYEAVGXHDFQL-UHFFFAOYSA-N	376.415	5.951	5	1	GKBF	
CC(C)Oc1ccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2c1	587272545	VAQRAHGJUOTMMI-UHFFFAOYSA-N	389.411	5.718	5	1	GKBF	
COc1cc2c3c(c1)O[C@@](C)(c1cc4ccccc4c4ccccc14)[C@@H](C2)C3=O	587445172	IQATWNUPMXCPDO-NVQXNPDNSA-N	380.443	5.664	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3ccc(F)c(Br)c3[nH]2)ccc1Cl	587047124	CDMZXKLXMBGDMF-KXFIGUGUSA-N	396.603	5.197	5	1	GKBF	
Clc1ccc(-n2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)nn2)cc1	587076907	ZVMDYBIDKJOGQU-UHFFFAOYSA-N	395.853	5.770	5	1	GKBF	
CC(C)(C)c1[nH]c2c(C(=O)O)cccc2c1Oc1ccc([N+](=O)[O-])cc1Cl	587638375	KIIQLYMOSILDQG-UHFFFAOYSA-N	388.807	5.518	5	1	GKBF	
CCc1c(-c2cccc([N+](=O)[O-])c2)nc2c(C)ccc3c2c1-c1ccccc1C3=O	587096426	BCRDVVOQLZIINC-UHFFFAOYSA-N	394.430	5.892	5	1	GKBF	
CC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)ccc3c(=O)c2c1O	84671274	RVOQPECMPLUENG-UHFFFAOYSA-N	380.440	5.080	5	1	GKBF	
O=[N+]([O-])c1cc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2cc1Cl	587051452	SMOVVPQQDCTVOL-HTQZYQBOSA-N	382.634	5.702	5	1	GKBF	
CC(C)=CCc1c2c(c(O)c3c(=O)c4cc(O)ccc4oc13)C=CC(C)(C)O2	14768882	BFPCRQCNDMJVOT-UHFFFAOYSA-N	378.424	5.050	5	1	GKBF	biogenic,in-vitro
Cc1ccc([N+](=O)[O-])c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586986852	FTUZKXHLZWCDKY-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
C[C@@H]1CCc2sc(-c3nc4c([N+](=O)[O-])c(Br)ccc4[nH]3)cc2C1	587033604	KHYFEDLTZQCUJZ-MRVPVSSYSA-N	392.278	5.087	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3nc(Cl)c(Cl)cc3[nH]2)o1	587266293	YFWAMBBPKLBSEE-UHFFFAOYSA-N	375.171	5.100	5	1	GKBF	
CC[C@@H](C)c1ccc2[nH]c(C(C)C)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2c1	587643084	QWBNXVAJSAVIBK-CQSZACIVSA-N	379.460	5.965	5	1	GKBF	
OC(c1ccccc1)(c1ccccc1)[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2	40917568	SBTDSNWJDFCNDD-CIARAPGSSA-N	398.570	5.022	5	1	GKBF	
O=[N+]([O-])c1cc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2cc1Cl	587192951	MGRQSUMKEDQMQQ-UHFFFAOYSA-N	392.846	5.331	5	1	GKBF	
O=[N+]([O-])c1ccc(N2CCCC2)c(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1	587269417	NGOKZBZDXCQATM-UHFFFAOYSA-N	377.231	5.045	5	1	GKBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H](c1ccccc1)c1ccc(C(C)(C)C)cc1	5893083	XADPOCNZKTWWIK-QFIPXVFZSA-N	393.487	5.203	5	1	GKBF	
COC(=O)[C@H](Cc1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2	26818082	WORMRQGTWISKMH-OAQYLSRUSA-N	384.431	5.221	5	1	GKBF	
CCOc1ccc2c(c1)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](c1ccccc1)C2=O	49808551	CTVDYDWTTXKQRB-JTHBVZDNSA-N	389.407	5.094	5	1	GKBF	
O=[N+]([O-])c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc2c1	587063780	WXKKAWBOGKFUCI-UHFFFAOYSA-N	379.803	5.371	5	1	GKBF	
Cc1cc(O)c(-c2ccc([C@@H](C)N(C)C)cc2)c2c1nc(O)c1c(O)cccc12	1857606679	MNHGPAXUTBGMRD-CQSZACIVSA-N	388.467	5.103	5	1	GKBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)Nc1cc(C(F)(F)F)ccc1Cl	587646443	SVSDQAAIZQOGCS-UHFFFAOYSA-N	397.740	5.309	5	1	GKBF	
COc1ccc(C(=C\C=C\C(C)=C\CN)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	1857550940	SFZLCLSXCANCPG-XDBUWWOUSA-N	376.456	5.161	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2csc(Nc3nnc(Nc4ccccc4)s3)n2)cc1	103213749	KDZHXRMGLUEAGY-UHFFFAOYSA-N	396.457	5.057	5	1	GKBF	
Cc1cc(C)c2[nH]c(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)nc2c1	587136257	XZPHXMOEEBBLPZ-UHFFFAOYSA-N	375.403	5.869	5	1	GKBF	
O=[N+]([O-])c1c(Cl)cc(Cl)cc1[C@H]1NCCc2cc(-c3ccccc3)ccc21	962663256	JLZFAEHSLIDWLS-FQEVSTJZSA-N	399.277	5.804	5	1	GKBF	
CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	95560905	WLYQCAJVUYOBJP-GMAHTHKFSA-N	376.500	5.686	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3cc(Br)cc(F)c3[nH]2)ccc1Cl	587048032	PHBXWFDENDAHFO-RQOWECAXSA-N	396.603	5.197	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3cccc(Cl)c3)c(-c3nc4ccccc4[nH]3)c12	587644770	NBCKUPCNXPWNIH-UHFFFAOYSA-N	388.814	5.940	5	1	GKBF	
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC(=O)O	2356626369	VIAXZJZCXWZOOV-UHFFFAOYSA-N	392.583	7.661	5	1	GKBF	
COc1oc(C=CC(C)=CC(C)=Cc2ccc([N+](=O)[O-])cc2)c(C)c(=O)c1C	2356848211	YUMXMFAGOLAFEO-UHFFFAOYSA-N	381.428	5.236	5	1	GKBF	
CC(C)(C)c1[nH]c2cccc([N+](=O)[O-])c2c1[C@](O)(c1ccccc1)C(F)(F)F	587644842	CZJCWKJTRHHVOQ-LJQANCHMSA-N	392.377	5.172	5	1	GKBF	
CC(=O)O[C@@H]1C(=O)N(c2cccc3cc4ccccc4cc23)[C@@H]1c1ccccc1	29254766	DGKQYLSEZHCYGX-RPWUZVMVSA-N	381.431	5.013	5	1	GKBF	
CC(C)(C)NCCCOc1ccc2c(=O)c3cc(Cl)c(Cl)cc3[nH]c2c1	1857539760	IJKPGWWCXGAAMS-UHFFFAOYSA-N	393.314	5.145	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(F)c(F)c(F)c2[nH]1	586968640	GTRKWMAGOONWDO-UHFFFAOYSA-N	381.379	5.304	5	1	GKBF	
O=C1C[C@H](c2cc3ccccc3c3ccccc23)Oc2c1ccc1c2CCCC1	587521390	BZWCINAZQAWTIM-AREMUKBSSA-N	378.471	6.578	5	1	GKBF	
CC[C@H](c1ccc(OC)c(OC)c1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587927657	RYABLOZJSASAEC-OAHLLOKOSA-N	398.466	5.218	5	1	GKBF	
CC(C)=CCC[C@@]1(C)C=Cc2c(cc3c(c2O)c(=O)c2cccc(O)c2n3C)O1	15261899	LYQTWUUUBGUIDB-DEOSSOPVSA-N	391.467	5.014	5	1	GKBF	biogenic
Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]	587628771	PJEWQQJQVILGET-UHFFFAOYSA-N	382.178	5.083	5	1	GKBF	
O=[N+]([O-])c1ccc(CCc2c(-c3ccccc3)[nH]c3cc(Cl)c(F)cc23)cc1	587631842	XBHYOVHIZRSMDA-UHFFFAOYSA-N	394.833	6.321	5	1	GKBF	
CC(C)OC(=O)C1(c2nc3c4ccccc4c4ccccc4c3[nH]2)CC(F)(F)C1	587131656	QYIGVCAJILOTCM-UHFFFAOYSA-N	394.421	5.488	5	1	GKBF	
COc1ccc(C2(C(=O)c3coc4cc([N+](=O)[O-])ccc34)CCCCC2)cc1	587279499	JRFGNDDDANDHDI-UHFFFAOYSA-N	379.412	5.434	5	1	GKBF	
O=C(c1c(-c2cccc3ccccc23)[nH]c2cccc([N+](=O)[O-])c12)C(F)(F)F	587645369	SJNVYQGBOQDPRS-UHFFFAOYSA-N	384.313	5.641	5	1	GKBF	
O=C(CCCCCCc1ccccc1)c1ncc(-c2cccc([N+](=O)[O-])c2)o1	35259949	ZRLZJOGIGHXUEI-UHFFFAOYSA-N	378.428	5.626	5	1	GKBF	
COC(=O)/C=C/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O	169299076	RAFGELQLHMBRHD-JKZVDVSOSA-N	394.511	5.810	5	1	GKBF	
O=[N+]([O-])c1cccc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c12	587141382	PVRMRFVCSQMDFZ-UHFFFAOYSA-N	397.406	5.709	5	1	GKBF	
CSc1nccc(-c2c(-c3ccc(F)cc3)[nH]c3cc([N+](=O)[O-])ccc23)n1	587645734	JBRMTOLXWLOHLC-UHFFFAOYSA-N	380.404	5.061	5	1	GKBF	
COc1cccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)c1	49853600	FDNUEWAYXCBDDX-NRFANRHFSA-N	382.460	5.237	5	1	GKBF	
O=C(O)CCCCCCCCCCCCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587957150	HODZZRFCOHAWMQ-UHFFFAOYSA-N	393.459	5.528	5	1	GKBF	
Clc1cccc(-c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)n[nH]2)c1	587067963	DBUCNVLBWKESID-UHFFFAOYSA-N	396.841	5.370	5	1	GKBF	
O=C1C[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)Oc2c1ccc1c2CCCC1	587511117	DQMJCBOGZHKXFV-DEOSSOPVSA-N	399.446	5.847	5	1	GKBF	
O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2C(F)(F)F)Oc2c1ccc1c2CCCC1	587502772	AYYLZTIZOJKLRK-SFHVURJKSA-N	391.345	5.199	5	1	GKBF	
C[C@H](c1ccc(-c2c(O)cc(Cl)c3nc(O)c4ccccc4c23)cc1)N(C)C	1857540469	QJNUHHSEZLOTIY-CYBMUJFWSA-N	392.886	5.742	5	1	GKBF	
C[N+](C)(C)c1nc2c(s1)Cc1cc(-c3ccc(Oc4ccccc4)cc3)ccc1-2	28465082	UWMBJMJFCUKWDP-UHFFFAOYSA-N	399.539	6.370	5	1	GKBF	
COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1cc2ccccc2c2ccccc12	100810299	SOXPTPGDKHUPLJ-ZJXAJEIQSA-N	383.491	5.032	5	1	GKBF	
COc1ccc2c(c1)[C@](C)(C(C)(C)c1ccc([N+](=O)[O-])cc1)N(C(C)C)CC2	962090734	MSECTMBBKSINPC-HSZRJFAPSA-N	382.504	5.063	5	1	GKBF	
CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C(=O)O	196368728	BYCCROCAWYNZBN-VLDOOJOESA-N	392.583	7.827	5	1	GKBF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1cc2ccccc2c2ccccc12	169314119	SOXPTPGDKHUPLJ-SJSXFUNDSA-N	383.491	5.032	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(C(F)(F)F)cc2[nH]1	586969188	OKGLWMAWHWGYAP-UHFFFAOYSA-N	395.406	5.905	5	1	GKBF	
Fc1c(F)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c(F)c(F)c1S	587134433	LMNRCBVUZRUUEK-UHFFFAOYSA-N	398.384	6.381	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(F)c(C)c3[nH]2)cc([N+](=O)[O-])c1	587136168	WNSGYTORMLPLNQ-UHFFFAOYSA-N	379.366	5.700	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(F)cc3)c(CSc3ccccc3)c12	587645921	OSSNEFNXOQLWFH-UHFFFAOYSA-N	378.428	6.175	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1F	587139347	HVTOBVIDIJOBRN-UHFFFAOYSA-N	393.765	5.027	5	1	GKBF	
C[C@@H](CSc1ccc(F)cc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587171294	LFHLLIXBVFVACC-ZDUSSCGKSA-N	388.471	5.694	5	1	GKBF	
COc1ccc(C)cc1NCCCc1nc2c3ccccc3c3ccccc3c2[nH]1	587229561	YTRWQBGJIBMFME-UHFFFAOYSA-N	395.506	6.231	5	1	GKBF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cn1	587244713	JFTJWQSQKGEBCR-UHFFFAOYSA-N	394.478	5.916	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2nc3ccccc3[nH]2)cc1	587647700	MZAVONCYNVBBPJ-UHFFFAOYSA-N	399.366	5.195	5	1	GKBF	
Nc1ccccc1-c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	587249535	BRMNOQRMKNVPAA-UHFFFAOYSA-N	387.446	5.576	5	1	GKBF	
COc1cc2c3c(c1)O[C@@H](c1c4ccccc4nc4ccc(C)cc14)[C@@H](C2)C3=O	587435287	DBMRYDXTYZQCGD-AVRWGWEMSA-N	381.431	5.194	5	1	GKBF	
O=[N+]([O-])c1ccc(Cl)cc1-n1nc(-c2ccccc2)cc1-c1ccccc1	1644133	YONVRKBDXGZABX-UHFFFAOYSA-N	375.815	5.768	5	1	GKBF	
CC1(C)C=Cc2c(cc3c4c2oc2ccccc2c4nn3CCN2CCCC2)O1	26575943	ZHVGUJVLKQTUAM-UHFFFAOYSA-N	387.483	5.216	5	1	GKBF	
Cc1c(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc(-c2ccc(F)cc2)n1C	587165860	NBVAGCNFRFMWKZ-UHFFFAOYSA-N	384.798	5.245	5	1	GKBF	
Cn1c2ccccc2c2cc3c(c(C=O)c21)c1ccccc1n3Cc1ccccc1	1911573072	SPTDIBYZGVVGSK-UHFFFAOYSA-N	388.470	6.300	5	1	GKBF	
CCCCCN(CCCCC)C[C@@H](O)c1cccc2c1ccc1ccccc12	169337039	HWGAQMCBPZRKJP-AREMUKBSSA-N	377.572	6.709	5	1	GKBF	
COc1cccc(C(=O)c2c(-c3ccccc3[N+](=O)[O-])sc3ccccc23)c1	45388068	BZNUGSQLUHYPRW-UHFFFAOYSA-N	389.432	5.716	5	1	GKBF	
O=c1[nH]ccc2nc(NCc3c(Cl)cccc3Cl)c3ccc(F)cc3c12	64549440	SVRPJZDUCBNJNX-UHFFFAOYSA-N	388.229	5.134	5	1	GKBF	
CCOC(=O)c1ccc2nc(-c3cc([N+](=O)[O-])ccc3SCC(C)C)[nH]c2c1	586968586	GDBZICMTEXOHJX-UHFFFAOYSA-N	399.472	5.063	5	1	GKBF	
O=[N+]([O-])c1ccc2c(CCc3ccccc3)c(Cc3ccc(Cl)cc3)[nH]c2c1	587645166	YMJNOKRWVQMFET-UHFFFAOYSA-N	390.870	6.106	5	1	GKBF	
COC(=O)CCCCCCCCCC[N+](C)(C1CCCCC1)C1CCCCC1	653736137	PIWYKTRYSGTBPP-UHFFFAOYSA-N	394.664	6.782	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3c(Br)cccc3[nH]2)o1	587266288	YDODLPVFTBGGRP-UHFFFAOYSA-N	384.189	5.161	5	1	GKBF	
Cc1nc(N[C@H](C)c2cccc([N+](=O)[O-])c2)cc(-c2ccc3ncsc3c2)n1	653679784	LCAFVWSAWDUOOS-GFCCVEGCSA-N	391.456	5.143	5	1	GKBF	
Sc1nnc(SCc2nc3c4ccccc4c4ccccc4c3[nH]2)s1	587025215	JLDPDWKNNVDAKC-UHFFFAOYSA-N	380.523	5.302	5	1	GKBF	
Clc1ccccc1-c1nc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)co1	587061265	TUOUNIVFQGJYMT-UHFFFAOYSA-N	395.849	6.845	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1	587272523	NTXXMFITSJSINT-UHFFFAOYSA-N	399.328	5.949	5	1	GKBF	
CC[C@H](CC[C@H](C)[C@@]1(C)CCc2c1ccc1c2ccc2cccc(C)c21)C(C)C	2356465380	PRFBZDVIWNSYFX-DKGMKSHISA-N	386.623	8.604	5	1	GKBF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587162592	GLNHCPRAMJWUMK-UHFFFAOYSA-N	395.777	5.162	5	1	GKBF	
CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3cc12	5846832	PQKRMMHNSGWERE-UHFFFAOYSA-N	390.531	5.330	5	1	GKBF	
C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4c([N+](=O)[O-])cccc4[nH]3)c21	587030706	KAEDLDCPKKNBKV-LBPRGKRZSA-N	378.457	5.430	5	1	GKBF	
C[C@@H](Cc1ccccc1[N+](=O)[O-])c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587103757	AKBMAKNWLNKNPM-HNNXBMFYSA-N	394.430	5.701	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)O2	587373384	CXRVJBYBZLMIOE-IBGZPJMESA-N	398.802	5.105	5	1	GKBF	
C[C@@H](Cc1ccccc1[N+](=O)[O-])[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587514341	XDAOXLMOGSDQNQ-WNSKOXEYSA-N	379.456	5.076	5	1	GKBF	
COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccc3ccccc3n2)cc1	587649388	UFGXVJIDNNVXBR-UHFFFAOYSA-N	395.418	5.967	5	1	GKBF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1c2ccccc2nc2ccc(C)cc12	963607195	JOUQDCZVUDIQQM-DXPJPUQTSA-N	398.506	5.337	5	1	GKBF	
O=[N+]([O-])c1cccc(Nc2ccnc3cc(OCc4ccc(F)cc4)ccc23)c1	1857596954	SVBKUCOUYUBVAS-UHFFFAOYSA-N	389.386	5.605	5	1	GKBF	
CC/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1	5835766	YSGRWAHGVQUBCE-HPNDGRJYSA-N	390.490	5.795	5	1	GKBF	
COc1ccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1	49807672	ZZZQZZTYLVXHSC-NRFANRHFSA-N	382.460	5.237	5	1	GKBF	
C[C@@H](Oc1ccc(F)c(F)c1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587149361	GLGZKQIVIWTRGY-LLVKDONJSA-N	376.366	5.078	5	1	GKBF	
O=[N+]([O-])c1cc(F)cc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c1	587162188	UITNDJSERUNWFF-UHFFFAOYSA-N	390.399	5.554	5	1	GKBF	
COc1ccc(C)cc1NCCCc1nc2cc3nc4ccccc4nc3cc2[nH]1	587229203	RKIVCCGSHOGNLR-UHFFFAOYSA-N	397.482	5.021	5	1	GKBF	
CO[C@@H](C)COC1CCC(c2nc3c4ccccc4c4ccccc4c3[nH]2)CC1	587953121	ZVFAQTMBVDMWHL-AOCRQIFASA-N	388.511	5.947	5	1	GKBF	
Cc1ccc2c(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(C(=O)O)[nH]c2c1	95580837	CZDSQTQURBXJTI-UHFFFAOYSA-N	396.346	5.253	5	1	GKBF	
CC[C@H](CC[C@@H](C)[C@]1(C)CCc2c1ccc1c2ccc2c(C)cccc21)C(C)C	135930782	JPOMZNDQSIGYTO-QLVXXPONSA-N	386.623	8.604	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c2cc1F	587164489	SEFFDGOTBWHYCM-JYRVWZFOSA-N	383.379	5.400	5	1	GKBF	
Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587279852	DPEDMWVGGPWZMW-UHFFFAOYSA-N	381.771	5.794	5	1	GKBF	
Cc1ccc2c(=O)c3cccc(CC(=O)Nc4ccc(Cl)cc4)c3oc2c1C	103299275	YVFXKWUTSMVYQJ-UHFFFAOYSA-N	391.854	5.398	5	1	GKBF	
CC(C)=CCC/C(C)=C\Cc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O	36399863	RJLWIAOXQDZMTB-UVTDQMKNSA-N	380.440	5.298	5	1	GKBF	
Cc1csc(SCc2ccc(-c3nc4cc(C)c([N+](=O)[O-])cc4[nH]3)cc2)n1	587022068	UDBYLKYBJPXQQT-UHFFFAOYSA-N	396.497	5.504	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc3ccc4ccccc4c3c1)CC2=O	587491261	VICOXZOVZSIFQT-HHHXNRCGSA-N	396.486	6.532	5	1	GKBF	
COc1ccc(-c2sc3ccccc3c2C(=O)c2ccccc2)c([N+](=O)[O-])c1	45347267	IKCHGXUAURCURP-UHFFFAOYSA-N	389.432	5.716	5	1	GKBF	
Oc1ccc(-c2ccccc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	586899426	WMUUCHWTKFVWFL-UHFFFAOYSA-N	386.454	6.909	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)CC2=O	587468113	AXCLDKGMXUJTGH-NRFANRHFSA-N	393.395	5.219	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1c3ccccc3c(C)c3ccccc13)CC2=O	587481610	MYWQUGUYEOBDPY-VWLOTQADSA-N	396.486	6.666	5	1	GKBF	
O=Cc1cccc(-c2ccc(Cl)c(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c2)c1	587051252	ZXJBDGPPSOGDLG-UHFFFAOYSA-N	395.777	5.410	5	1	GKBF	
Cc1cnc(-c2cnc(N[C@@H]3CCCC[C@H]3C)nc2-c2ccc([N+](=O)[O-])cc2)o1	82174187	MEUSKADXTPSKJR-FZKQIMNGSA-N	393.447	5.006	5	1	GKBF	
COc1ccc(C2(c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)CC3(CCC3)C2)cc1	587934037	AHSAQXQUXZZYIC-UHFFFAOYSA-N	397.862	5.383	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1cccc2ccc3cccc(Cl)c3c12	169337252	BNWMABCVCACPOO-JOCHJYFZSA-N	383.963	6.582	5	1	GKBF	
c1ccc(-c2scnc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	587028297	PPSLQIFNCGULBB-UHFFFAOYSA-N	379.448	5.450	5	1	GKBF	
CC(C)(C)c1cc2c3c(c1)c(=O)c1cccc4c(O)c5cccc(c2=O)c5c-3c41	5714814	IHTRDFYDOSUZQX-UHFFFAOYSA-N	378.427	5.441	5	1	GKBF	
CNC(=O)OCc1ccc(Oc2c3ccccc3nc3c(OC)cccc23)cc1	26959458	VIHCHARTGZSRLT-UHFFFAOYSA-N	388.423	5.045	5	1	GKBF	
CCCCC(=O)OC[n+]1ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c2c1	1625028	KJSYUPDGWNSQTN-UHFFFAOYSA-O	391.491	5.078	5	1	GKBF	
CCCCC1CCC(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CC1	586887695	HIUPWVPHAYNTNZ-UHFFFAOYSA-N	380.286	5.698	5	1	GKBF	
Oc1nc(O)c2cc3c(nc2n1)-c1cc2ccc4cccc5ccc(c1CC3)c2c45	587561097	DHKMOVIWZUQERZ-UHFFFAOYSA-N	389.414	5.099	5	1	GKBF	
CCC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)cc1	586879780	JLALQWXKKIXTMG-UHFFFAOYSA-N	388.265	5.588	5	1	GKBF	
COc1cccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1[N+](=O)[O-]	587097020	GNVKZHHOIZICPY-UHFFFAOYSA-N	396.402	5.338	5	1	GKBF	
CC(C)(c1ccc([N+](=O)[O-])cc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587105233	TZUCNVSVVDEYSZ-UHFFFAOYSA-N	394.430	5.680	5	1	GKBF	
O=C(c1ccc(Cl)c(Cl)c1)c1c(C(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587645709	BSAJTRNSANZARU-UHFFFAOYSA-N	385.153	5.552	5	1	GKBF	
Cc1cc(Cl)ccc1O[C@H](C)c1nc2c3cccnc3c3ncccc3c2[nH]1	587067507	DMQBVGWBRZWHKA-CYBMUJFWSA-N	388.858	5.761	5	1	GKBF	
O=[N+]([O-])c1cc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc2cc1F	587083265	LJNQOJWSBGDDHE-UHFFFAOYSA-N	377.162	5.132	5	1	GKBF	
C[C@@H](c1nc2c3cccnc3c3ncccc3c2[nH]1)c1ccccc1C(F)(F)F	587099173	YJURHTUOKSBNLA-GFCCVEGCSA-N	392.384	5.830	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc5ccccc5cc4[nH]3)cc2)cc1	587273048	ZIEWSJBELRISKL-UHFFFAOYSA-N	381.391	6.084	5	1	GKBF	
Cc1ccc(NC2(c3nc4c5ccccc5c5ccccc5c4[nH]3)CCCC2)cc1	587237831	ZDRGVXARPXWIST-UHFFFAOYSA-N	391.518	7.059	5	1	GKBF	
COc1cccc(C2(c3nc4c5cccnc5c5ncccc5c4[nH]3)CCCC2)c1	587933780	VGCFVPKDRQLSOP-UHFFFAOYSA-N	394.478	5.528	5	1	GKBF	
O=[N+]([O-])c1cccc(Nc2ccnc3cc(OCCCc4ccccc4)ccc23)c1	1857546410	FPIZNMOCHSACLW-UHFFFAOYSA-N	399.450	5.898	5	1	GKBF	
COc1cc2cnc3c4cc(OC(C)C)c(OC)cc4ccc3c2cc1OC	13214674	XDWVWFXJKQCGIC-UHFFFAOYSA-N	377.440	5.354	5	1	GKBF	
Clc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c2ccccc2n1	587085456	UCBFISLSCSJFSV-UHFFFAOYSA-N	379.850	6.738	5	1	GKBF	
COc1cc2c3c(c1)O[C@H](c1c4ccccc4c(C)c4ccccc14)[C@@H](C2)C3=O	587448095	YJXVKEJHLUFNSH-LVXARBLLSA-N	380.443	5.799	5	1	GKBF	
CCCCc1oc2ccccc2c1C(=O)c1ccccc1OCCC[N+](C)(C)C	1857537697	MUZHQXLLSAFYCM-UHFFFAOYSA-N	394.535	5.482	5	1	GKBF	
Cc1nc(-c2ccccc2)sc1[C@@]1(C)CC(c2ccc([N+](=O)[O-])cc2)=NO1	13660322	ZSJAOFCAOMEKPW-HXUWFJFHSA-N	379.441	5.067	5	3	GKBF	
O=[N+]([O-])c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)s2)o1	1044073	RQGYDDISYMUNSH-UHFFFAOYSA-N	388.257	5.305	5	1	GKBF	
C[C@H](c1ccc2oc3ccccc3c2c1)n1cc[n+](Cc2ccc([N+](=O)[O-])cc2)c1	96914439	ZKAJXWHRPPIJQJ-QGZVFWFLSA-N	398.442	5.241	5	1	GKBF	
O=[N+]([O-])C[C@@H](c1ccc(F)cc1)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12	1857568272	LYSQFTJNFJWPHY-SFHVURJKSA-N	396.368	5.661	5	1	GKBF	
CCOC(=O)Oc1cc2ccsc2c2c1c1ccccc1n2C(=O)OCC	1641950	VERUBFLYWIDDSU-UHFFFAOYSA-N	383.425	5.549	5	1	GKBF	
c1ccc(-c2scnc2-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	587027683	FUNOGFLGOHCUEA-UHFFFAOYSA-N	379.448	5.450	5	1	GKBF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587949756	AOBLKLWHSUAMIJ-HCKVZZMMSA-N	396.285	5.280	5	1	GKBF	
CC1(C)CCC[C@]2(C)c3cc(OCc4cccc([N+](=O)[O-])c4)c(O)cc3CC[C@H]12	28568363	ICLXOAXBVMNYKC-ISKFKSNPSA-N	395.499	5.910	5	1	GKBF	
C[n+]1c(-c2ccc3ccccc3c2)cc(NCCCC[N+](C)(C)C)c2ccccc21	29482563	SGLXOAFXONJYMU-UHFFFAOYSA-O	399.582	5.383	5	1	GKBF	
O=C1C[C@H](c2nc3ccccc3c3ncccc23)Oc2c1ccc1c2CCCC1	587521265	AVBXFHFYHFSNLA-JOCHJYFZSA-N	380.447	5.368	5	1	GKBF	
COc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2-c2ccccc2[N+](=O)[O-])cc1	587627439	WHPHTYKEBLKIQC-UHFFFAOYSA-N	392.842	6.381	5	1	GKBF	
COCCCc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cccc([N+](=O)[O-])c12	587645946	FYFUSIAKRFLCRH-UHFFFAOYSA-N	378.350	5.341	5	1	GKBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	587644126	NKJRGXSWRDMAKH-NYYJTOMGSA-N	389.293	5.370	5	1	GKBF	
CC/C(C)=C/Cc1c(OC)c(OC)cc2oc3cc4occc4c(O)c3c(=O)c12	95485929	TVYFVYALLYHWDF-WUXMJOGZSA-N	394.423	5.314	5	1	GKBF	biogenic,in-vitro
Cc1cc(Br)cc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c12	587139964	ULSQUDSWEHUODP-UHFFFAOYSA-N	384.592	5.002	5	1	GKBF	
CC(C)c1cc(OC(C)(C)C)n(-c2cccc(Br)c2[N+](=O)[O-])c1O	587937371	QLLQBIXZYVQBBN-UHFFFAOYSA-N	397.269	5.154	5	1	GKBF	
CSc1cccc(N=c2[nH]c(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1	1857746333	BVFBJTICMBXYKP-UHFFFAOYSA-N	388.452	5.092	5	1	GKBF	
COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)c1c2ccccc2nc2ccccc12	26819611	UEBHINCCWHIGGV-HXUWFJFHSA-N	396.273	6.000	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(Cl)cc(C)c3[nH]2)cc([N+](=O)[O-])c1	587135875	QULVAVDWGYXXRL-UHFFFAOYSA-N	395.821	6.214	5	1	GKBF	
N[C@@H](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)c1cccc2ccccc12	587258621	PFSSPMTXQNHZEQ-DEOSSOPVSA-N	387.486	6.265	5	1	GKBF	
O=C1C[C@@H](c2c3ccccc3nc3ccccc23)Oc2c1ccc1c2CCCC1	587521888	CDJNISQPPSZPFC-DEOSSOPVSA-N	379.459	5.973	5	1	GKBF	
CCCC(Br)(CCC)c1nc2c3ccccc3c3ccccc3c2[nH]1	586970491	FSNRBRRNBVUXDR-UHFFFAOYSA-N	395.344	7.060	5	1	GKBF	
COc1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)ccc1[N+](=O)[O-]	587099112	XZSQWBGQRUNVON-UHFFFAOYSA-N	396.402	5.338	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(F)c(Cl)cc4[nH]3)cc2)cc1	587272144	ODUTUAJFUIFBDS-UHFFFAOYSA-N	383.766	5.723	5	1	GKBF	
O=C(c1c(-c2cccs2)[nH]c2cccc([N+](=O)[O-])c12)C(F)(F)C(F)(F)F	587645005	HDFYLDFPJNYDBW-UHFFFAOYSA-N	390.289	5.185	5	1	GKBF	
CCN(c1ccccc1C)c1c(Cc2ccccc2)[nH]c2cccc([N+](=O)[O-])c12	587647511	ZWOMMLNQHNQEMA-UHFFFAOYSA-N	385.467	6.133	5	1	GKBF	
COc1ccc(N2C(=O)c3cc(OC)c(OC)c4c3c2cc2ccccc24)cc1	40879476	SDXNQNCYVYOHBT-UHFFFAOYSA-N	385.419	5.311	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1cc2ccccc2c2cccc(Cl)c12	169332947	KWNWRWUYXUHGLM-QHCPKHFHSA-N	383.963	6.582	5	1	GKBF	
Cc1cc(F)ccc1NC(=O)c1c(-c2ccccc2)[nH]c2cccc([N+](=O)[O-])c12	587645431	AZKLLWGOCCEMEN-UHFFFAOYSA-N	389.386	5.443	5	1	GKBF	
c1ccc(C[C@@H](c2ccccc2)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587954940	FFOCJAASMWKRPK-SANMLTNESA-N	398.509	7.244	5	1	GKBF	
CCS(=O)(=O)c1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	586923175	ZPTPEHWYAUBHRY-UHFFFAOYSA-N	386.476	5.330	5	1	GKBF	
Cc1ccc2c3c(cc(-c4cccc(O)c4[N+](=O)[O-])nc13)-c1ccccc1C2=O	587096499	CCZQMCSVHPCASA-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(Cl)ncc(F)c4[nH]3)cc2)cc1	587272177	OWOXLMXBDHGCGW-UHFFFAOYSA-N	384.754	5.118	5	1	GKBF	
CCCC(=O)OCn1ccc2c(C)c3nc4ccc(OC)cc4c3c(C)c2c1	377841452	AGKXEVPWSAEPDK-UHFFFAOYSA-N	376.456	5.269	5	1	GKBF	
CC(C)(C)c1ccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1	587271383	BHZSUTHTWBQTNL-UHFFFAOYSA-N	387.439	6.228	5	1	GKBF	
Clc1ccccc1-c1nc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)co1	587060555	IUGZQWKDEITUDT-UHFFFAOYSA-N	397.825	5.635	5	1	GKBF	
O=C(NC1CC1)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12	73196006	AKTIZWAVQKASGW-UHFFFAOYSA-N	388.858	5.072	5	1	GKBF	
O=[N+]([O-])c1ccc(C2=N[C@H](c3ccccc3)c3c(ccc4ccccc34)O2)cc1	84742061	XGEMGTGGGJHVSB-HSZRJFAPSA-N	380.403	5.677	5	1	GKBF	
COc1cc(Oc2c(C)cc(C)cc2C)cc(Nc2ccc([N+](=O)[O-])cc2)n1	103259686	HLQXDXIXTLEZSF-UHFFFAOYSA-N	379.416	5.460	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)c1F	587138876	ABMOVTYVQLWPOK-UHFFFAOYSA-N	399.834	6.082	5	1	GKBF	
C[C@@]1(c2nc3c4ccccc4c4ccccc4c3[nH]2)Cc2ccc(F)cc2C(=O)O1	587174322	OFNAUMWKUJWBQT-VWLOTQADSA-N	396.421	5.637	5	1	GKBF	
Fc1ncc(Br)cc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587178067	OKELXXKRMMDLQQ-UHFFFAOYSA-N	392.231	5.833	5	1	GKBF	
O=[N+]([O-])c1ccc2c(CSc3ccccn3)c(-c3ccc(F)cc3)[nH]c2c1	587646139	UVUMVTVCRMIITN-UHFFFAOYSA-N	379.416	5.570	5	1	GKBF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(Cl)cc1[N+](=O)[O-]	587860870	HMEIICBJIGINNB-UHFFFAOYSA-N	397.740	5.128	5	1	GKBF	
CC1(C)C[C@H](c2ccc([N+](=O)[O-])cc2)c2cc(-c3cccc(O)c3)ccc2O1	169328467	MCIICVVXKNPVCM-OAQYLSRUSA-N	375.424	5.660	5	1	GKBF	
O=[N+]([O-])c1cc2nc(-c3cc(Br)ccc3Cl)[nH]c2cc1Cl	586979906	GCHGAAJZCUWRMV-UHFFFAOYSA-N	387.020	5.207	5	1	GKBF	
CC[N+](C)(C)[C@@H]1C=C2C=C[C@@H]3[C@H](CC[C@]45CN(C)[C@@H](C)[C@H]4CC[C@@H]35)[C@@]2(C)CC1	5651692	GGXDVUAOXCBCBN-HJZGYWQISA-N	383.644	5.120	5	1	GKBF	in-man
O=C(O)CCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cccc([N+](=O)[O-])c12	587644662	KAVMWKVVMLAHGK-UHFFFAOYSA-N	379.199	5.067	5	1	GKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	962955018	XQNHZCFGZHWPGM-YCRPNKLZSA-N	383.879	5.112	5	1	GKBF	
CCCCC(=O)N=c1ccc2c3cccc4c3c(c3ccccc3n4C)n(C)c-2c1	29135460	MPBWVDMXUUPHDG-UHFFFAOYSA-N	395.506	5.546	5	1	GKBF	
CCc1oc2ccccc2c1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	586903725	NUSCGOFLOLGGLS-UHFFFAOYSA-N	386.205	5.209	5	1	GKBF	
O=C1c2ccccc2-c2cc(-c3cc([N+](=O)[O-])c(Cl)s3)nc3cccc1c23	587209111	JTODMHUCQRDIQU-UHFFFAOYSA-N	392.823	5.736	5	1	GKBF	
COc1cc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2cc1C	587272217	QCTVPQNQVVDUOQ-UHFFFAOYSA-N	375.384	5.247	5	1	GKBF	
CCCCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1[N+](=O)[O-]	587473388	SZZDKTRJMDULBX-OAQYLSRUSA-N	399.443	5.138	5	1	GKBF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cc([N+](=O)[O-])ccc1CC3	587104282	GBEIEGFFBJYSRW-UHFFFAOYSA-N	378.387	5.120	5	1	GKBF	
O=C(O)c1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccc(Cl)cc2)c[nH]1	587644701	KZFKFHOALXVHLF-UHFFFAOYSA-N	381.775	5.090	5	1	GKBF	
CC(C)(NC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(-c2ccc(Cl)cc2)cc1	1857611255	BVVJVRHREWVVOV-UHFFFAOYSA-N	384.819	5.173	5	1	GKBF	
Cn1cc2c3cc(Br)ccc3nc-2c2cc(Br)ccc21	102924410	AWDYOBHMPDCHFM-UHFFFAOYSA-N	390.078	5.356	5	1	GKBF	
Cc1cc(F)ccc1NC(=O)c1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12	587646043	ROOOTTLYLGSWBR-UHFFFAOYSA-N	389.386	5.443	5	1	GKBF	
O=c1cc(-c2ccccc2I)oc2c1ccc1ccccc12	1772614149	HNDPDKBKYIDSRJ-UHFFFAOYSA-N	398.199	5.218	5	1	GKBF	
CC(C)(C)c1ccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2c1	587272203	PTSTWPPFBOGSOH-UHFFFAOYSA-N	387.439	6.228	5	1	GKBF	
O=C1c2ccccc2-c2cc(CCc3ccccc3[N+](=O)[O-])nc3cccc1c23	587105312	XXPDGTJHLQSRGW-UHFFFAOYSA-N	380.403	5.140	5	1	GKBF	
CC(C)=CCC/C(C)=C\COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1	218362199	WOPKDKPJTJHLPB-DHDCSXOGSA-N	380.440	5.429	5	1	GKBF	
CC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1O	238774197	UTDMRTAOUHEZBW-UHFFFAOYSA-N	394.467	5.520	5	1	GKBF	
COc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c(F)c2)c(F)c1	587152463	OALFTROGSDSVSE-UHFFFAOYSA-N	395.365	5.400	5	1	GKBF	
COc1cc2c3c(c1)O[C@@H](c1c4ccccc4c(C=O)c4ccccc14)[C@@H](C2)C3=O	587447937	WUWQOSYNIRDCMY-RXFWQSSRSA-N	394.426	5.303	5	1	GKBF	
CC(=O)O[C@H]1C(=O)N(c2cc3ccccc3c3ccccc23)[C@H]1c1ccccc1	29308756	JKOZJMBCFDUSKV-BJKOFHAPSA-N	381.431	5.013	5	1	GKBF	
O=C(CCCCCCc1ccc([N+](=O)[O-])cc1)c1ncc(-c2ccccn2)o1	14979867	KYPMNYDXOVUKHE-UHFFFAOYSA-N	379.416	5.021	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1cc3ccccc3c3ccccc13)CC2=O	587487189	ZOLXBVHGQSTQSL-VWLOTQADSA-N	382.459	6.358	5	1	GKBF	
COC(=O)c1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccc(Cl)cc2)c[nH]1	587644607	HMJQQNBNRXYONI-UHFFFAOYSA-N	395.802	5.178	5	1	GKBF	
Cc1ccccc1C(O)(CC1C[C@H]2CCC[C@H](C1)[N+]2(C)C)c1ccccc1C	101420174	IYEZTZFICMPTCF-DHIUTWEWSA-N	378.580	5.337	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc3c(ccc4ccccc43)c1)CC2=O	587488676	KJJVNXQANILDEU-MHZLTWQESA-N	396.486	6.532	5	1	GKBF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc4ccc5ccccc5c4c1)[C@@H](C2)C3=O	587445913	PPAQORURHHQQHY-NVQXNPDNSA-N	380.443	5.664	5	1	GKBF	
COc1ccccc1-c1ccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cc1	587929954	BRBDNZQUQQKAGO-UHFFFAOYSA-N	379.803	5.467	5	1	GKBF	
COc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c3ccccc3c[n+](C)c12	1857536387	FYIZQSDZZUFXRN-UHFFFAOYSA-N	384.377	5.392	5	1	GKBF	
CCCC1(CCC)CCCc2c1cc([N+](=O)[O-])c(NC(CC)CC)c2[N+](=O)[O-]	103190324	NBLXMKSEKCIKNP-UHFFFAOYSA-N	391.512	6.278	5	1	GKBF	
COc1ccc(Cl)c(-c2ccc(-c3nc4cccc([N+](=O)[O-])c4[nH]3)cc2F)c1	587143451	SYHPGYMBTVXSIQ-UHFFFAOYSA-N	397.793	5.606	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2cn3nc(-c4c[nH]c5ccc(Cl)cc45)sc3n2)cc1	1857584459	BUCNWJJXTDPQBK-UHFFFAOYSA-N	395.831	5.168	5	1	GKBF	
CC(C)(C)c1[nH]c2cccc([N+](=O)[O-])c2c1Cc1ccccc1Br	587644060	MCUWRABGSHYWPH-UHFFFAOYSA-N	387.277	5.727	5	1	GKBF	
Cc1nc(-c2cnc(NC3CCCCC3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C	82174154	YJPLHJFNLMKZIC-UHFFFAOYSA-N	393.447	5.068	5	1	GKBF	
N=c1[nH]c(-c2cccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2)cs1	587022551	YSANNZDIIYPUGJ-UHFFFAOYSA-N	392.487	6.072	5	1	GKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)o1	587280179	MSPPOFCYYIFEQM-UHFFFAOYSA-N	392.323	5.049	5	1	GKBF	
COc1ccc(C=O)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1OC	587795405	ONHRPRWOAAIXRS-UHFFFAOYSA-N	382.419	5.366	5	1	GKBF	
COC(=O)c1c(SC)cc(-c2ccc(F)cc2)cc1-c1cccc([N+](=O)[O-])c1	27524742	KSCRRQMBUZGXPC-UHFFFAOYSA-N	397.427	5.576	5	1	GKBF	
O=C(c1ccc(Cl)cc1)c1c(-c2ccccc2)[nH]c2cccc([N+](=O)[O-])c12	587644647	JQRWTMRCFNWZSG-UHFFFAOYSA-N	376.799	5.628	5	1	GKBF	
Oc1ccc(-c2ccccc2-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	586899514	ZRIVKKVLOYVETH-UHFFFAOYSA-N	388.430	5.699	5	1	GKBF	
C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)c1cc2c3c(cccc3n1)CC2	587217562	XECUSEWHMREXEQ-OAHLLOKOSA-N	393.442	5.733	5	1	GKBF	
CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCC[N+](C)(C)C)cc1	1857536260	BWWOIWLUACFPEH-UHFFFAOYSA-N	394.535	5.482	5	1	GKBF	
CC[N@+](C)(c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1)C(C)C	1857584876	UBJYPZWRWPADOK-SANMLTNESA-O	378.496	5.268	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1cc(Cl)cc2cc3ccccc3cc12	169336893	KOADROUXQPNFTM-XMMPIXPASA-N	383.963	6.582	5	1	GKBF	
CC[C@H](Oc1ccccc1Cl)c1nc2c3ccccc3c3ccccc3c2[nH]1	587062249	PCLSJEHYWZPDGD-FQEVSTJZSA-N	386.882	7.053	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)[nH]c2c1	587047803	NUQGLZPGLHYTAC-UHFFFAOYSA-N	384.222	6.112	5	1	GKBF	
CC[C@H](CC[C@H](C)[C@]1(C)CCc2c1ccc1c2ccc2cc(C)ccc21)C(C)C	2356453160	PONYOPSWHYCRKW-KERYWQKISA-N	386.623	8.604	5	1	GKBF	
Cc1[nH]c2ccccc2c1-c1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[nH]1	49089221	LXRZNPWCBAWFHV-UHFFFAOYSA-N	394.434	6.109	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3cc(F)cc(Br)c3[nH]2)ccc1Cl	587047134	CNECKVOBAWJGHB-RQOWECAXSA-N	396.603	5.197	5	1	GKBF	
O=C(O)CCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc([N+](=O)[O-])ccc12	587644786	NRGYNFMSAONNSJ-UHFFFAOYSA-N	379.199	5.067	5	1	GKBF	
CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3ccc([N+](=O)[O-])cc3OC)c2c1	587643020	QQJALJQEGPKOMP-GFCCVEGCSA-N	381.432	5.159	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3ccc(OC(F)(F)F)cc3[nH]2)ccc1Cl	587048797	YNXBMZHGSBHAMI-QHHAFSJGSA-N	383.713	5.194	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)O2	587377783	ZEAAKPZNNDQVJK-LJQANCHMSA-N	398.802	5.105	5	1	GKBF	
O=[N+]([O-])c1ccc(CSc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1	64446527	IZOGHYKZZYPISW-UHFFFAOYSA-N	387.530	5.206	5	1	GKBF	
O=C(c1ccc(F)cc1)c1c(-c2ccc(F)cc2)[nH]c2cccc([N+](=O)[O-])c12	587646144	VFOBWBYDUGHORB-UHFFFAOYSA-N	378.334	5.252	5	1	GKBF	
COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccccc2[N+](=O)[O-])cc1	587647668	LVNQPHRKDNCLSO-UHFFFAOYSA-N	389.367	5.327	5	1	GKBF	
CN(C)CCCCNC(=O)c1cccc2c1nc(-c1ccccc1)c1ccccc12	27861211	PAKHKJNXIWFDJR-UHFFFAOYSA-N	397.522	5.127	5	1	GKBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)n1nccc1-c1ccc(-c2cccs2)s1	1857603221	RZKHFOQXJOWICD-UHFFFAOYSA-N	396.453	5.329	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3ccc(Oc4ccccc4)cc3[nH]2)ccc1Cl	587047717	LMOCHAVEBZTIAG-XFFZJAGNSA-N	391.814	6.087	5	1	GKBF	
Clc1nc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc2ccccc12	587086063	QTAPSIPVQZYKHO-UHFFFAOYSA-N	381.826	5.528	5	1	GKBF	
C[C@@H](CSc1ccc(F)cc1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587171606	PSOURCAJTXGWJF-ZDUSSCGKSA-N	388.471	5.694	5	1	GKBF	
O=C(O)CSc1ncccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	586969304	VSHOJCCKFPIPKY-UHFFFAOYSA-N	385.448	5.108	5	1	GKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3ccc(SC(F)(F)F)cc3[nH]2)c1	587262446	TYPYCJNVCOOBPQ-UHFFFAOYSA-N	397.378	5.013	5	1	GKBF	
Cc1onc(-c2ccccc2Cl)c1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280086	IOBLAJWEZYTHPR-UHFFFAOYSA-N	382.759	5.189	5	1	GKBF	
Clc1cccc(/C=C/c2nc3c4ccccc4c4ccccc4c3[nH]2)c1Cl	587054603	PAVBEYNGHMTTLH-OUKQBFOZSA-N	389.285	7.347	5	1	GKBF	
COC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(C)/C=C\C(=O)O	169306515	PETQSXXQDKKRJS-PAHKKINSSA-N	394.511	5.810	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)([C@H](C)Cc2ccccc2[N+](=O)[O-])N1	962945638	JGAYXQSPBDIJPY-QDOIMOTRSA-N	377.488	5.094	5	1	GKBF	
CC1(C)C=Cc2c(cc3oc4ccc5c(c4c(=O)c3c2O)C=CC(C)(C)O5)O1	5847918	CGUOCNBOCVGVNB-UHFFFAOYSA-N	376.408	5.020	5	1	GKBF	biogenic
CC(C)(C)C1CSC(c2cc(O)c(Br)cc2[N+](=O)[O-])SC1	13733446	INXLJPFTQGBVEK-UHFFFAOYSA-N	392.340	5.204	5	1	GKBF	
CCN1CCC[C@@H]1CNc1c2c3ccccc3nc-2n(C)c2ccc(Cl)cc12	101629913	ZITUGFNLNSNGCZ-MRXNPFEDSA-N	392.934	5.381	5	1	GKBF	
CCN(CC)CCCNc1[nH]cc(C)c2nc3ccc4cc(OC)ccc4c3c1-2	102186831	JUKDMTHALYFSEA-UHFFFAOYSA-N	390.531	5.282	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1ccnc2c1cnc1cc(Cl)ccc12	169337294	MEUHOUPVRCFLKR-OAQYLSRUSA-N	385.939	5.372	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1F	587139380	ISOLRDQWUQRAGJ-UHFFFAOYSA-N	383.766	5.723	5	1	GKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4cccc(C(F)(F)F)c4[nH]3)c2)c1	587270784	UQKPPRZTDLBWPH-UHFFFAOYSA-N	384.317	5.219	5	1	GKBF	
C[C@@]1(c2ccc3c(ccc4ccccc43)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587527037	YEPRONAXMDXBGD-NDEPHWFRSA-N	392.498	6.752	5	1	GKBF	
Cc1ccc(C(=O)c2c(-c3cccc(F)c3)[nH]c3cccc([N+](=O)[O-])c23)c(O)c1	587645929	OZBBNUKAXATOEQ-UHFFFAOYSA-N	390.370	5.127	5	1	GKBF	
Cc1ccc(Sc2ncccc2C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1	587280370	VAHJMCMLVMJQRJ-UHFFFAOYSA-N	390.420	5.427	5	1	GKBF	
O=[N+]([O-])C[C@H](c1cccs1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12	1857587488	GOVWTPAWLWSPHP-MRXNPFEDSA-N	382.872	5.958	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1sc2ccccc2c1-c1ccccc1[N+](=O)[O-]	45384767	HDHNRBPVXLATTH-UHFFFAOYSA-N	376.393	6.052	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3ccc(Br)c(F)c3[nH]2)ccc1Cl	587047331	GOXOTMDUTQOQLV-QHHAFSJGSA-N	396.603	5.197	5	1	GKBF	
CCOc1ccc(OCC)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587778073	IQURUDOMKMNPKL-UHFFFAOYSA-N	382.463	6.334	5	1	GKBF	
CN1CCCC[C@@H]1[C@@H](O)c1cc2ccccc2c2cc(Br)ccc12	169331695	YCWVFTQLVFWLNR-RTWAWAEBSA-N	384.317	5.273	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1cc2ccccc2c2cccc(Cl)c12	169332946	KWNWRWUYXUHGLM-HSZRJFAPSA-N	383.963	6.582	5	1	GKBF	
c1ccc2c(c1)ccc1c3ccc(NCCCCN4CCCCC4)cc3ccc21	26736220	XJRPNECBVICPMA-UHFFFAOYSA-N	382.551	6.824	5	1	GKBF	
C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)c21	587032721	NQEXDXLGYZWCSP-LBPRGKRZSA-N	378.457	5.430	5	1	GKBF	
Fc1ccc(-c2cnn(Cc3nc4c5ccccc5c5ccccc5c4[nH]3)c2)cc1	587164850	DBNAKNYUWXHKEI-UHFFFAOYSA-N	392.437	5.920	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c2cc1F	587164490	SEFFDGOTBWHYCM-MDWZMJQESA-N	383.379	5.400	5	1	GKBF	
COc1cc2c3c(c4ccc(OC)c(Cl)c4c2cc1OC)CN1CCC[C@H]1C3	1857748196	APFQPCAWROGCJE-ZDUSSCGKSA-N	397.902	5.193	5	1	GKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc(-c2ccccc2)nc2c1ccc1ccccc12	169333941	GGGKKTZMINZAGH-NBGIEHNGSA-N	382.507	5.621	5	1	GKBF	
O=[N+]([O-])c1cc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2cc1Cl	587955308	HECSRBNTHLPZLK-MRXNPFEDSA-N	377.831	5.499	5	1	GKBF	
Cc1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c(O)c([N+](=O)[O-])c1	587097438	HNLNATVJSKFYPK-UHFFFAOYSA-N	396.402	5.344	5	1	GKBF	
Cc1oc(-c2nc3cc(-c4nc5ccccc5s4)ccc3[nH]2)cc1[N+](=O)[O-]	587269993	USRRKCYIRQGLGU-UHFFFAOYSA-N	376.397	5.316	5	1	GKBF	
COc1ccc(CN=c2c3ccc(Cl)cc3[nH]c3ccc(OC)cc23)cc1	653725365	IWEUROYORCGPOF-UHFFFAOYSA-N	378.859	5.093	5	1	GKBF	
O=C(c1cccs1)c1c(C(F)(F)C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587645232	LMRAUIIPKJNDQU-UHFFFAOYSA-N	390.289	5.023	5	1	GKBF	
Cc1ccc(Nc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cs2)cc1	1625389	WKAJOJSMWLRESF-UHFFFAOYSA-N	377.425	6.030	5	1	GKBF	
COc1cc2cc(C3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC	36286934	NNBUDCTZXKSTRQ-UHFFFAOYSA-N	380.533	5.352	5	1	GKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2ccccc2c2cc(Br)ccc12	169339372	NVARMXJJIAMZCC-HRAATJIYSA-N	384.317	5.321	5	1	GKBF	
COc1ccc(C2(c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)CC3(CCC3)C2)cc1	587936869	ZURSGAARCRVMFI-UHFFFAOYSA-N	377.444	5.038	5	1	GKBF	
CC[C@H](CC[C@@H](C)[C@@]1(C)CCc2c1ccc1c2ccc2c(C)cccc21)C(C)C	2356493106	JPOMZNDQSIGYTO-IEOSBIPESA-N	386.623	8.604	5	1	GKBF	
C[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)N(CC1CCCCC1)c1ccsc1)C2	28825418	SCCICKWCGZZTCM-YOFSQIOKSA-N	377.574	5.041	5	1	GKBF	
Cc1ccc2c3c(cc(-c4cc(F)ccc4[N+](=O)[O-])nc13)-c1ccccc1C2=O	586996776	SHBSGDCZPVGJOL-UHFFFAOYSA-N	384.366	5.469	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3ccc(Br)cc3[nH]2)ccc1Cl	587047320	GHPQRBGUZDLIDM-KXFIGUGUSA-N	378.613	5.057	5	1	GKBF	
Clc1cccc(/C=C\c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1Cl	587053270	AYBGLLYGEZPQLG-HJWRWDBZSA-N	391.261	6.137	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2c1	587015342	MVAMNOJUTMWQJE-UHFFFAOYSA-N	391.239	5.568	5	1	GKBF	
CC(C)Cc1ccc([C@H](C)C(=O)n2c3ccccc3c(=O)c3ccccc32)cc1	95594107	IUAQWUQWTOFVEU-SFHVURJKSA-N	383.491	5.797	5	1	GKBF	
Cc1[nH]c2ccc(F)c(Cl)c2c1-c1ccc(Br)cc1[N+](=O)[O-]	587629072	ZIMXOFCXMPRKTO-UHFFFAOYSA-N	383.604	5.607	5	1	GKBF	
C[n+]1c2ccc(F)cc2c(Sc2ccc(Cl)cc2)c2[nH]c3ccccc3c21	13555521	DUSZHJCIJBWEAG-UHFFFAOYSA-O	393.894	6.243	5	1	GKBF	
COc1cc2c3c(c4ccc(OC(C)C)cc4c2cc1OC)CN1CCC[C@H]1C3	28817915	IFGOTDRVPIDXQU-INIZCTEOSA-N	391.511	5.318	5	1	GKBF	
O=c1c2ccc(Cl)cc2sc2c(N3CCSCC3)nc3ccccc3c12	473171802	VWFOUSOQYSQMEK-UHFFFAOYSA-N	398.940	5.170	5	1	GKBF	
CCc1ccc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2c1	587135624	KEOZXBMAVXOQCP-UHFFFAOYSA-N	375.403	5.815	5	1	GKBF	
N[C@@H](Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)c1cccc2ccccc12	587258580	OCDPUWWGFVMYDI-SFHVURJKSA-N	389.462	5.055	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(F)cc3)c(CSc3ccc(F)cc3)c12	587646015	QHFTYLMWLPQURW-UHFFFAOYSA-N	396.418	6.314	5	1	GKBF	
COc1cccc(NC(=O)c2c(-c3ccccc3)[nH]c3cc([N+](=O)[O-])ccc23)c1	587646919	MZEORHNGNLKPHC-UHFFFAOYSA-N	387.395	5.004	5	1	GKBF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[N+](C)(C)CCCCS(=O)(=O)O	26576855	BEBWUZDPNSCBKE-RSKMIKRQSA-O	386.622	5.150	5	1	GKBF	in-vivo
O=[N+]([O-])c1cc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2cc1Cl	587063264	RVDAMDGUUCWNIO-UHFFFAOYSA-N	375.171	5.100	5	1	GKBF	
COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1[N+](=O)[O-]	587105365	ZSTSAZVQHHDXEQ-UHFFFAOYSA-N	382.375	5.030	5	1	GKBF	
COc1ccccc1Nc1ccccc1-c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587240594	GCNSIURQKBLYNF-UHFFFAOYSA-N	378.363	5.029	5	1	GKBF	
Cc1ccc2cc([C@@H](O)C[C@H]3CCCCN3)c3ccc(C(F)(F)F)cc3c2c1	169339501	NSHGIJRPPTXPFS-VGSWGCGISA-N	387.445	5.886	5	1	GKBF	
COc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c(F)c2)c(F)c1	587152447	NLJLIKXAFDDNSV-UHFFFAOYSA-N	399.328	5.231	5	1	GKBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1CN(Cc1ccccc1)C(=O)OC(C)(C)C	587647481	ZDMCJHFCWJBYJO-UHFFFAOYSA-N	395.459	5.322	5	1	GKBF	
COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3[nH]c2c1CC=C(C)C	14780664	WMXNOZZYTNVDSC-UHFFFAOYSA-N	393.483	5.119	5	1	GKBF	biogenic,in-vitro
O=c1c2ccc3ccccc3c2oc(=S)n1-c1ccc(Cl)c([N+](=O)[O-])c1	169323646	JOHJVICBHYOJLX-UHFFFAOYSA-N	384.800	5.028	5	1	GKBF	
COc1ccc(Cl)c(-c2ccc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)cc2F)c1	587143196	LRJCDBSJIWOLGZ-UHFFFAOYSA-N	397.793	5.606	5	1	GKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Cl)cc1	49802752	MBZGPEHCTCTXRE-FQEVSTJZSA-N	398.821	5.814	5	1	GKBF	
CC(C)(C)c1ccc(C(=O)NC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-]	87613255	HOLGVWUBLWNNFF-UHFFFAOYSA-N	391.427	5.007	5	1	GKBF	
Cc1csc(SCc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)n1	587021855	QNLUNTOOLQZISC-UHFFFAOYSA-N	382.470	5.195	5	1	GKBF	
COc1cc2c3c(c1)O[C@@H](c1c4ccccc4c(C)c4ccccc14)[C@@H](C2)C3=O	587448084	YJXVKEJHLUFNSH-HFZDXXHNSA-N	380.443	5.799	5	1	GKBF	
Fc1cccc(C2(F)CC(c3nc4c5ccccc5c5ccccc5c4[nH]3)C2)c1	587131267	BFJYWZARCZAOGH-UHFFFAOYSA-N	384.429	6.751	5	1	GKBF	
O=[N+]([O-])c1ccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1	587159975	ZWMFMVJLLIQJSL-LJQANCHMSA-N	397.793	5.432	5	1	GKBF	
O=[N+]([O-])Cc1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587627632	GFHDRDSPIWRYRS-UHFFFAOYSA-N	388.267	5.649	5	1	GKBF	
CC(C)=CCC/C(C)=C\COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1	221872389	USYHWJOVIHODCM-DHDCSXOGSA-N	380.440	5.429	5	1	GKBF	
CCc1cc(OCc2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1Cl	587052466	BPGOGTMTTOANRL-UHFFFAOYSA-N	386.882	6.664	5	1	GKBF	
O=[N+]([O-])c1cc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2cc1F	587064209	FBXKVLHVUFBPDL-UHFFFAOYSA-N	387.754	5.103	5	1	GKBF	
COc1ccc2[nH]c3cc(Cl)ccc3c(=NCc3cccc(Cl)c3)c2c1	653702406	GLAODSKUAWOLDT-UHFFFAOYSA-N	383.278	5.737	5	1	GKBF	
CC1(C)CCC[C@]2(C)c3cc(OCc4cccc([N+](=O)[O-])c4)c(O)cc3CC[C@@H]12	28568749	ICLXOAXBVMNYKC-LADGPHEKSA-N	395.499	5.910	5	1	GKBF	
O=[N+]([O-])c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc12	1857591710	YVRRCORSAAEMCM-UHFFFAOYSA-N	399.166	5.379	5	1	GKBF	
c1cc(-c2ccsc2)cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587026314	BWAUODMLPWOVNF-UHFFFAOYSA-N	378.460	6.055	5	1	GKBF	
C[C@H](Cc1ccccc1[N+](=O)[O-])[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587514335	XDAOXLMOGSDQNQ-IQMFZBJNSA-N	379.456	5.076	5	1	GKBF	
O=[N+]([O-])c1ccc(Sc2ccc(NC(=S)Oc3ccc(O)cc3)cc2)cc1	1857655749	GBAPMNKVNGQKMZ-UHFFFAOYSA-N	398.465	5.227	5	1	GKBF	
Cc1ccc(-n2cc(C(=O)c3ccccc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1	40938079	CKBMBXBQDUSRHT-UHFFFAOYSA-N	389.436	5.048	5	1	GKBF	
Cn1cc(C[C@@H](CO)NCc2c3ccccc3cc3ccccc23)c2ccccc21	71330640	ABDAXVPXRXIJOY-QFIPXVFZSA-N	394.518	5.178	5	1	GKBF	
O=C1C[C@@](c2ccccc2)(c2ccc([N+](=O)[O-])cc2)Oc2c1ccc1c2CCCC1	587511651	IABRPYWOISWRDD-RUZDIDTESA-N	399.446	5.383	5	1	GKBF	
Cc1cccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)c1	49802620	WWSDKIIWGPNMOK-NRFANRHFSA-N	378.403	5.469	5	1	GKBF	
CC1=Nc2ccccc2S[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)C	100962434	JMTDMMSQEWHJDJ-WOOAAIBNSA-N	384.457	5.729	5	1	GKBF	
COc1cc2c(cc1OCCC(C)C)ncc1c(N)nc3c(C)cccc3c12	28825068	GSAMDAHVTRVRLH-UHFFFAOYSA-N	375.472	5.260	5	1	GKBF	
c1cnc2c(c1)c1nc(-c3ccc(-c4nccs4)cc3)[nH]c1c1cccnc12	587023120	FKANSOUMSOSEQC-UHFFFAOYSA-N	379.448	5.450	5	1	GKBF	
CC[C@H](C)Nc1ncc(-c2nc(C)c(C)s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163799	CDRODSZMRFSVCD-NSHDSACASA-N	383.477	5.003	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(Cl)c(Cl)cc2[nH]1	586968294	BUPHKNBQKAVYCV-UHFFFAOYSA-N	396.299	6.193	5	1	GKBF	
c1ccc(C[C@H]2N[C@@H](c3nc4c5ccccc5c5ccccc5c4[nH]3)CS2)cc1	587040926	JQOFFHMIVIUUAD-YADHBBJMSA-N	395.531	5.816	5	1	GKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4cc(Cl)cc(Cl)c4[nH]3)c2)c1	587269481	DKOIKWQEVBDAPE-UHFFFAOYSA-N	385.210	5.507	5	1	GKBF	
COc1ccc(C(=O)c2c(-c3ccccc3[N+](=O)[O-])sc3ccccc23)cc1	45384996	JVCULUMDASWXON-UHFFFAOYSA-N	389.432	5.716	5	1	GKBF	
CC[C@H](C)n1cc(Cl)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)n1	587079538	KQXYRTHLGGYVSR-NSHDSACASA-N	376.851	5.147	5	1	GKBF	
c1ccc(CN2CCC(CCNc3cc4ccc5ccccc5c4nn3)CC2)cc1	13863627	BOEAEKKTIXSDNX-UHFFFAOYSA-N	396.538	5.497	5	1	GKBF	
CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4ccccn4)cc-3oc2c1	102826752	JUGSKKNKWYVJAZ-MEFGMAGPSA-N	394.478	5.559	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2c(Cl)c(Cl)cnc2[nH]1	586969849	ZJLFOFKOWJHKDU-UHFFFAOYSA-N	397.287	5.588	5	1	GKBF	
O=C1C[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)Oc2c1ccc1c2CCCC1	587513465	TYERVTDAELKWPQ-QFIPXVFZSA-N	389.407	5.440	5	1	GKBF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	587932676	XUBIGBDSJIITFS-OWJWWREXSA-N	380.451	5.113	5	1	GKBF	
CC(C)=CCc1c2c(c(O)c3c(=O)c4cccc(O)c4oc13)C=CC(C)(C)O2	5158976	YWHROXVOOAEFOY-UHFFFAOYSA-N	378.424	5.050	5	1	GKBF	biogenic,in-vitro
Cc1cc2[nH]c(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)nc2c(C)n1	587136040	ADWYDDLCPKGBRA-UHFFFAOYSA-N	376.391	5.264	5	1	GKBF	
Fc1cc(Br)cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587161279	OLXQCPVYEGMVLB-UHFFFAOYSA-N	393.219	5.228	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc3ccccc3c3ccccc13)CC2=O	587479591	DSNMEXPVOCOIHO-HHHXNRCGSA-N	396.486	6.532	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(Cl)c(Cl)nc2[nH]1	586968733	IFAIALOQZYLWNJ-UHFFFAOYSA-N	397.287	5.588	5	1	GKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2ccc(C(F)(F)F)cc2[nH]1	587110241	XFIFNVPEJHARML-UHFFFAOYSA-N	389.255	5.100	5	1	GKBF	
O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccccc2Cl)cc1	40414119	MSYNOSKVAOENIT-UHFFFAOYSA-N	396.830	5.475	5	1	GKBF	
CCC[N@+]1(C)[C@H]2CC[C@@H]1C[C@H](O[C@@H]1c3ccccc3CSc3ccccc31)C2	254132898	PSQHALLZUQLPFH-FFFOJGBZSA-N	394.604	5.948	5	1	GKBF	
O=C1c2ccccc2-c2cc(-c3c(Cl)cccc3[N+](=O)[O-])nc3cccc1c23	587104376	SCEUNDANGJVJPC-UHFFFAOYSA-N	386.794	5.675	5	1	GKBF	
Cc1cc2[nH]c([C@H](Nc3ccccc3)c3ccccc3F)nc2cc1[N+](=O)[O-]	587150415	PDAZNTFGJNINGS-HXUWFJFHSA-N	376.391	5.120	5	1	GKBF	
O=[N+]([O-])C[C@H](c1ccc(F)cc1)c1c(-c2ccccc2)[nH]c2cc(F)ccc12	1857540854	WFANTYDQCALAAB-LJQANCHMSA-N	378.378	5.522	5	1	GKBF	
O=C(Nc1ccc2cc3ccc(NC(=O)c4ccco4)cc3nc2c1)c1ccco1	43120390	BUOVARXQDUZYOP-UHFFFAOYSA-N	397.390	5.079	5	1	GKBF	
CCOC(=O)c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]c2cc(F)ccc12	587632726	JGQKTKVKWPQZTA-UHFFFAOYSA-N	397.189	5.366	5	1	GKBF	
COc1ccc2c(c1)C[C@H](c1nc3c4ccccc4c4ccccc4c3[nH]1)CC2	587947580	YEMYEABNOPOJIL-QGZVFWFLSA-N	378.475	6.150	5	1	GKBF	
CC1(C)C[C@@]2(NCCc3cccc(-c4ccccc4)c32)c2cc([N+](=O)[O-])ccc21	962672961	ZCXSXGQCJYFHBS-RUZDIDTESA-N	384.479	5.332	5	1	GKBF	
O=[N+]([O-])c1ccc([C@@H](c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)cc1	5974406	SDMAYONUBXMJRC-FQEVSTJZSA-N	378.819	5.078	5	1	GKBF	
CC[N+](C)(C)[C@@H]1C=C2C=C[C@@H]3[C@H](CC[C@]45CN(C)[C@H](C)[C@H]4CC[C@@H]35)[C@@]2(C)CC1	118913572	GGXDVUAOXCBCBN-NESZIOSOSA-N	383.644	5.120	5	1	GKBF	in-man
Fc1ccc(-c2ccsc2-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	587165186	MECMWMDWPBBQFA-UHFFFAOYSA-N	396.450	6.194	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc5c(c4[nH]3)CCCC5)c2)cc1	587271718	HDTMDNZQGATCTK-UHFFFAOYSA-N	385.423	5.809	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc3ccc4ccccc4c13)CC2=O	587480404	JZZNGBZXDJJYLX-XMMPIXPASA-N	382.459	6.358	5	1	GKBF	
COc1cc2cnc3c4cc(OC)c(OC(C)C)cc4ccc3c2cc1OC	13214676	LYAZTRXRYGYSKZ-UHFFFAOYSA-N	377.440	5.354	5	1	GKBF	
Cc1cc(C)c(Oc2cc(Nc3ccc([N+](=O)[O-])cc3)nnc2Cl)c(C)c1	95601427	USOZRRSAGPGOJI-UHFFFAOYSA-N	384.823	5.499	5	1	GKBF	
Cc1c(-c2nc3cc(Cl)cc(F)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586979417	CGWHDQBOUNPHNO-UHFFFAOYSA-N	384.592	5.002	5	1	GKBF	
Cc1cc(Cl)cc2nc(-c3cc([N+](=O)[O-])ccc3SCC(C)C)[nH]c12	586968758	JCRCOJDBHNFTCR-UHFFFAOYSA-N	375.881	5.848	5	1	GKBF	
COc1ccc(-c2ccc(-c3nc4cc(C)c([N+](=O)[O-])cc4[nH]3)cc2)cc1OC	587929220	SRUZDXNNUHGSEO-UHFFFAOYSA-N	389.411	5.131	5	1	GKBF	
Cc1ccc(OCCOc2ccc(-c3ccccc3)cc2Cl)c([N+](=O)[O-])n1	82157926	KYZXRBPHFLESDP-UHFFFAOYSA-N	384.819	5.076	5	1	GKBF	
COc1cc2c3c(c1)O[C@](C)(c1ccc4ccc5ccccc5c4c1)[C@@H](C2)C3=O	587445911	PPAQORURHHQQHY-BKMJKUGQSA-N	380.443	5.664	5	1	GKBF	
CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c(=O)c3cccc(O)c3oc12	2356602908	PCKHKINJZFNYEO-UHFFFAOYSA-N	380.440	5.298	5	1	GKBF	
CC(C)(C)Nc1c(-c2c3ccccc3c(Cl)c3ccccc23)nc2ccccn12	95563169	JYKJOUIEPPLYMX-UHFFFAOYSA-N	399.925	7.172	5	1	GKBF	
O=[N+]([O-])c1cc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2cc1Cl	587063640	XXVAGZDFXDUGHR-UHFFFAOYSA-N	398.249	6.036	5	1	GKBF	
Clc1cc2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2cn1	587085648	ZBRCPHSGKQLBTA-UHFFFAOYSA-N	379.850	6.738	5	1	GKBF	
O=C1C[C@@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587506731	LDYQEGLTSDETGI-SFHVURJKSA-N	391.345	5.199	5	1	GKBF	
O=c1c2cccc3c(Nc4ccc(F)cc4)ccc(c32)c2nc3ccccc3n12	96934433	CPLIWPHRBJVANP-UHFFFAOYSA-N	379.394	5.475	5	1	GKBF	
Cc1cc2[nH]c([C@@H](Nc3ccccc3)c3ccccc3F)nc2cc1[N+](=O)[O-]	587150414	PDAZNTFGJNINGS-FQEVSTJZSA-N	376.391	5.120	5	1	GKBF	
O=C(c1ccccc1)c1ccc2[nH]c(-c3c4ccccc4cc4ccccc34)nc2c1	1857772340	HBVLTZIRPRKBSA-UHFFFAOYSA-N	398.465	6.767	5	1	GKBF	
CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(O)cc4c3cc12	5846826	JOTXWZGCPJPKOO-UHFFFAOYSA-N	376.504	5.027	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)CC2=O	587468117	AXCLDKGMXUJTGH-OAQYLSRUSA-N	393.395	5.219	5	1	GKBF	
COc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2-c2ccccc2[N+](=O)[O-])cc1	587631573	PDQDMRLFLHEOQA-UHFFFAOYSA-N	396.805	6.211	5	1	GKBF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587785105	LLUUUVGJAUDKMD-FGZHOGPDSA-N	392.458	5.813	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc4cn[nH]c4cc3[nH]2)cc([N+](=O)[O-])c1	587136458	HUSRDQQILDNFSA-UHFFFAOYSA-N	387.374	5.129	5	1	GKBF	
O=C1C[C@@H](c2ccccc2-c2ccc([N+](=O)[O-])cc2)Oc2c1ccc1c2CCCC1	587511661	IARQDUZZMXHSFO-DEOSSOPVSA-N	399.446	5.847	5	1	GKBF	
COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1c2ccccc2nc2ccc(C)cc12	963607200	JOUQDCZVUDIQQM-QMTYFTJSSA-N	398.506	5.337	5	1	GKBF	
c1ccc2c(c1)CCCC[C@@H]2n1cc(-c2cc3ccccc3c3ccccc23)nn1	1857592120	KUJTYCBKRAGTPC-MHZLTWQESA-N	389.502	6.567	5	1	GKBF	
CCCc1cc(=O)oc2c1c(OCc1ccc(F)cc1)cc1oc([N+](=O)[O-])cc12	169342989	NJVJMLCHUOEXJF-UHFFFAOYSA-N	397.358	5.118	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Cl)cc3)c(-c3nc4ccccc4[nH]3)c12	587644876	PJDSCPRHXYUFCS-UHFFFAOYSA-N	388.814	5.940	5	1	GKBF	
O=[N+]([O-])c1ccc2c(c1)[C@@]1(c3ccc(F)cc3C[C@H]3CCCN31)c1ccccc1-2	963114592	VVEPSJDONQYLCD-MZNJEOGPSA-N	386.426	5.027	5	1	GKBF	
COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)c2coc3ccc(Cl)cc23)o1	587278208	IZJWSIUBOZWWIP-UHFFFAOYSA-N	397.770	5.494	5	1	GKBF	
Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]	587628459	LDDHAZVKWCZRMP-UHFFFAOYSA-N	382.178	5.083	5	1	GKBF	
CCc1c(-c2cccc([N+](=O)[O-])c2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586986435	BCBOCHIQJCQBLU-UHFFFAOYSA-N	396.402	5.289	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(F)c(F)cc3[nH]2)cc([N+](=O)[O-])c1	587135572	IAUKBNLIQNHHBZ-UHFFFAOYSA-N	383.329	5.531	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3c(C)ccc(C)c3[nH]2)cc([N+](=O)[O-])c1	587135872	QRSDZNJLWDDMQC-UHFFFAOYSA-N	375.403	5.869	5	1	GKBF	
O=C1C[C@@H](c2cc3ccccc3c3ccccc23)Oc2c1ccc1c2CCCC1	587521395	BZWCINAZQAWTIM-SANMLTNESA-N	378.471	6.578	5	1	GKBF	
Cc1cc2[nH]c(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)nc2cc1[N+](=O)[O-]	587067794	PKTNJTYZMRYZFG-UHFFFAOYSA-N	393.830	5.259	5	1	GKBF	
O=C(c1cccs1)c1c(C(F)(F)C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12	587645518	XUWNOEDLDLEPKA-UHFFFAOYSA-N	390.289	5.023	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)c(-c3ccccc3Br)c12	587644281	SPKNEMPVMWQHDZ-UHFFFAOYSA-N	393.240	6.173	5	1	GKBF	
Cc1ccc(Cc2nc3c4cccnc4c4ncccc4c3[nH]2)cc1C(F)(F)F	587095491	GSEHHAANPCMTEP-UHFFFAOYSA-N	392.384	5.577	5	1	GKBF	
CC(C)(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1Cc1ccc(Br)cc1	587644536	ZKLFPGOZUQXBMW-UHFFFAOYSA-N	387.277	5.727	5	1	GKBF	
CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c1ccccc1n2C	136579451	FFLLOFKPQAEMTN-UHFFFAOYSA-N	377.484	5.120	5	1	GKBF	
O=C1C[C@@H](c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)Oc2c1ccc1c2CCCC1	587505535	HQKXRTZZXAWEOZ-SFHVURJKSA-N	391.345	5.199	5	1	GKBF	
COc1ccc2ccc3c([nH]c4c5ccccc5nc(NCCCN(C)C)c34)c2c1	13440373	PYEIRPIIHGYZAD-UHFFFAOYSA-N	398.510	5.395	5	1	GKBF	
O=C(CCCCCCSC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	28120744	MZMFYPOMKDWKPI-UHFFFAOYSA-N	386.473	5.057	5	1	GKBF	
Cc1c(-c2nc3ccc4c(c3[nH]2)CCCC4)cc(Br)cc1[N+](=O)[O-]	586979528	FBMCPAVNNBOOEM-UHFFFAOYSA-N	386.249	5.088	5	1	GKBF	
Cc1ccc(-c2nc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cs2)o1	587017800	ZTGVZNQYCFAZHF-UHFFFAOYSA-N	381.460	6.561	5	1	GKBF	
Cc1ccc(-c2ccc(-c3nc4c([N+](=O)[O-])c(Br)ccc4[nH]3)cc2)o1	586903423	QCTLAIFGWLWTKK-UHFFFAOYSA-N	398.216	5.469	5	1	GKBF	
COc1ccc2c(c1)CC[C@](N)(c1nc3c4ccccc4c4ccccc4c3[nH]1)C2	587247779	YOILARVJZGHMGR-AREMUKBSSA-N	393.490	5.221	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1c(Cl)ccc([N+](=O)[O-])c1Cl)CC2=O	587462659	QIAQBQYPCVROSW-OAHLLOKOSA-N	396.226	5.266	5	1	GKBF	
COc1cc(-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc(Cl)c1OCC(C)C	587045840	GDSYYSOXLYREAJ-UHFFFAOYSA-N	389.839	5.143	5	1	GKBF	
C[C@@H](CSc1ccc(F)cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587171599	PSCJJVPDDXEBQG-HNNXBMFYSA-N	386.495	6.904	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-c3ccc(Br)cc3)c(C(F)(F)F)[nH]c2c1	587644678	AGLGWEIGHZQOTN-UHFFFAOYSA-N	385.139	5.524	5	1	GKBF	
O=[N+]([O-])c1ccccc1Nc1nc(C(Cl)(Cl)Cl)nc2ccccc12	43120435	ZONNDETXHAQJSZ-UHFFFAOYSA-N	383.622	5.108	5	1	GKBF	
CCC[N@+]1(C)[C@H]2CC[C@@H]1C[C@H](O[C@H]1c3ccccc3CSc3ccccc31)C2	254132904	PSQHALLZUQLPFH-VGSDRZRQSA-N	394.604	5.948	5	1	GKBF	
O=C1C[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)Oc2c1ccc1c2CCCC1	587514580	ZWADWMZXTFUSBC-JOCHJYFZSA-N	389.407	5.440	5	1	GKBF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c(CCc3ccc([N+](=O)[O-])cc3)c2c1	587643044	QTWBJORNCNKKPY-GOSISDBHSA-N	398.506	7.042	5	1	GKBF	
O=[N+]([O-])c1ccc([C@@H]2CCCC[C@@]23c2ccc(F)cc2C[C@H]2CCCN23)cc1	963111148	WHLLFGPQNZLQLX-GIWBLDEGSA-N	380.463	5.308	5	1	GKBF	
Cn1c(-c2ccccc2)c2cc3nc4ccccc4nc3cc2c1-c1ccccc1	6041384	BLDTUYINCUGWAS-UHFFFAOYSA-N	385.470	6.609	5	1	GKBF	
Cc1c(Br)ccc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc12	587266123	VFWRCCKXHFLNNX-UHFFFAOYSA-N	398.216	5.469	5	1	GKBF	
C[C@H](c1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccccc1C(F)(F)F	587098257	PLGNXXVAHCSGIG-AWEZNQCLSA-N	390.408	7.040	5	1	GKBF	
O=C1C[C@](c2ccccc2)(c2cccc([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587512183	LULLSYVBIPYKSQ-VWLOTQADSA-N	399.446	5.383	5	1	GKBF	
O=C(c1ccc(Br)cc1)c1c(C(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587645627	AALGZZUTTJZKTQ-UHFFFAOYSA-N	395.159	5.007	5	1	GKBF	
O=C1C[C@@H](c2ccccc2)Sc2ccccc2N1Cc1ccccc1[N+](=O)[O-]	95561016	JRGHTWHRFQCWSR-NRFANRHFSA-N	390.464	5.365	5	1	GKBF	
Oc1ccc(-c2cccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2)cc1	586898608	PZNOYVPZZVCDDZ-UHFFFAOYSA-N	386.454	6.909	5	1	GKBF	
CCN(CC)CCC[C@H](C)Nc1nc2ccccc2c2c1c1ccccc1n2C	169309477	FNWWRLHCNWEJSS-SFHVURJKSA-N	388.559	5.802	5	1	GKBF	
O=[N+]([O-])c1cc(-c2ccco2)ccc1C[C@@H](O)c1ccc(-c2ccncc2)cc1	1857754442	MKIBQRUUYFLQDB-JOCHJYFZSA-N	386.407	5.193	5	1	GKBF	
O=[N+]([O-])c1cc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2cc1Cl	587241695	GGGYIAYFQIOMEA-UHFFFAOYSA-N	380.791	5.241	5	1	GKBF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cccc([N+](=O)[O-])c1C	587865562	BHNDWMVDLRSMOA-UHFFFAOYSA-N	391.349	5.173	5	1	GKBF	
C[N+](C)(CCCCOc1ccc(Cl)cc1)Cc1ccc(Br)o1	169318422	ZWWLPDDLAAIFIU-UHFFFAOYSA-N	387.725	5.131	5	1	GKBF	
Cc1ccc(-c2ccc(-c3nc4cccc([N+](=O)[O-])c4[nH]3)c(Cl)c2)cc1F	587147543	SNEWZTBVDLUKEV-UHFFFAOYSA-N	381.794	5.906	5	1	GKBF	
COc1oc([C@@H]2CCC(=CC(C)=Cc3ccc([N+](=O)[O-])cc3)O2)c(C)c(=O)c1C	2356821881	OGUMLESFFBGVOO-IBGZPJMESA-N	397.427	5.012	5	1	GKBF	
CC(=O)c1cccc(Nc2nc3ccc(Cl)cc3c3[nH]c4ccccc4c23)c1	1663422	IFYFXQHQRFCXME-UHFFFAOYSA-N	385.854	6.469	5	1	GKBF	
O=[N+]([O-])c1cc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2cc1Cl	587074198	SGWQEJRLZHBTEJ-UHFFFAOYSA-N	385.210	5.507	5	1	GKBF	
O=[N+]([O-])c1cccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c12	587095242	SRTCGMGGZNKKKB-UHFFFAOYSA-N	375.228	5.176	5	1	GKBF	
C[C@@H](NC(=O)OC(C)(C)C)c1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccccc1	587647391	XXOHFLQEEMAIKC-CYBMUJFWSA-N	381.432	5.329	5	1	GKBF	
FC(F)(F)CCc1ocnc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587093090	UWUOFDKYHRIEQF-UHFFFAOYSA-N	381.357	6.019	5	1	GKBF	
COc1c(C=CC(C)C)c(O)c2c(=O)c3cccc(O)c3[nH]c2c1CC=C(C)C	2356333192	OGGCFHYBYKFLLD-UHFFFAOYSA-N	393.483	5.279	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2cc1F	587122972	ALGMWEUGADHDPZ-ZZXKWVIFSA-N	383.326	5.393	5	1	GKBF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587951383	UAMXVWJGIOZUTD-SUNKGSAMSA-N	396.285	5.280	5	1	GKBF	
CC(=O)c1ccc(Nc2cc(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc23)cc1	45336596	PETBJPAOOZXZTL-ZHACJKMWSA-N	399.406	5.853	5	1	GKBF	
CC1CCN(CCn2c3ccc4ccccc4c3c3nc4ccccc4nc32)CC1	66077317	DQCWGDLOUNPWEV-UHFFFAOYSA-N	394.522	5.623	5	1	GKBF	
Cc1ccc(CSCCc2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	586970599	HHASLUSIXDUCGB-UHFFFAOYSA-N	384.508	5.444	5	1	GKBF	
CCOC(=O)c1c(Cc2ccccc2[N+](=O)[O-])[nH]c2ccc([C@@H](C)CC)cc12	587643499	UURLRNZOFLCXAA-AWEZNQCLSA-N	380.444	5.357	5	1	GKBF	
Cc1ccc(-c2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)o1	586902834	HIPNYEBVNBEAGY-UHFFFAOYSA-N	376.419	5.895	5	1	GKBF	
Fc1cc(C(F)(F)F)ccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587108852	AUMOCXGNEIPHDZ-UHFFFAOYSA-N	380.344	6.694	5	1	GKBF	
CCCc1c(-c2ccc(Cl)c(Br)c2)[nH]c2cc([N+](=O)[O-])ccc12	587643646	HXZUPRRRAFLSBV-UHFFFAOYSA-N	393.668	6.112	5	1	GKBF	
COc1ccc(C)cc1C(=O)CCc1nc2c3ccccc3c3ccccc3c2[nH]1	587786582	IJPXXOLXULFXBQ-UHFFFAOYSA-N	394.474	6.002	5	1	GKBF	
COc1cc(C)c2nc(O)c3ccccc3c2c1-c1ccc(C2(CN)CC2)cc1	1857541354	CJWCYEUAMHZNHR-UHFFFAOYSA-N	384.479	5.068	5	1	GKBF	
COc1cc(OC)c(/C=C/c2cc3c4ccccc4ccc3[n+](C)c2)c(OC)c1	1762312	JFFLHSNBXNKBLK-PKNBQFBNSA-N	386.471	5.014	5	1	GKBF	
O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCCCC2)s1	84710545	BQOFXNUJAUHULF-UHFFFAOYSA-N	378.925	5.892	5	1	GKBF	
O=C(CCC(=O)N1CCCCC1)Nc1cc2cccc3ccc4cccc1c4c32	299841374	ZMSSVHRXYDASLT-UHFFFAOYSA-N	384.479	5.315	5	1	GKBF	
O=[N+]([O-])c1cc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c2cc1Cl	587016253	STKLIPNCPWUDCN-UHFFFAOYSA-N	391.239	5.568	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc5ncccc5c4[nH]3)c2)cc1	587272658	XKOQAXWDGJASQR-UHFFFAOYSA-N	382.379	5.479	5	1	GKBF	
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCc1cc3c(cnc4ccccc43)nc1-2	1857651593	GIQZGOOLUSXAJJ-UHFFFAOYSA-N	396.534	6.937	5	1	GKBF	
CCOc1cc2ccc3c4cc(OC)c(OC)cc4cnc3c2cc1OCC	13215004	HVAYLLRCKOVVQS-UHFFFAOYSA-N	377.440	5.356	5	1	GKBF	
CNc1cccc(-c2cccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2)c1	587233299	MGSRJJPYRFLVPR-UHFFFAOYSA-N	399.497	7.245	5	1	GKBF	
COc1cc2c3c(c1)O[C@H](c1c4ccccc4c(C=O)c4ccccc14)[C@@H](C2)C3=O	587447870	WUWQOSYNIRDCMY-FNZWTVRRSA-N	394.426	5.303	5	1	GKBF	
CC(C)=CCC/C(C)=C/COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1	96085804	USYHWJOVIHODCM-OQLLNIDSSA-N	380.440	5.429	5	1	GKBF	in-vitro
O=C1c2ccccc2-c2cc(-c3ccc(Cl)cc3[N+](=O)[O-])nc3cccc1c23	587103843	LWFYDWFLOYDWRW-UHFFFAOYSA-N	386.794	5.675	5	1	GKBF	
O=[N+]([O-])c1cccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12	587159105	MOUMTJZRUXIDIZ-IBGZPJMESA-N	397.793	5.432	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(CCCc3ccccc3)c(-c3ccc(Cl)cc3)c12	587644469	FHIGDZUZJVOGHT-UHFFFAOYSA-N	390.870	6.572	5	1	GKBF	
COc1ccc2c3c(c4cc(OC(C)C)c(OC)cc4c2c1)C[C@H]1CCCN1C3	28817907	BXQUEIYFQXNLLH-MRXNPFEDSA-N	391.511	5.318	5	1	GKBF	
Cc1c(-c2cc(Br)cc([N+](=O)[O-])c2O)[nH]c2ccc(F)c(Cl)c12	587628920	UXKOXUHIFMRCNP-UHFFFAOYSA-N	399.603	5.312	5	1	GKBF	
Cc1[nH]c2cc(Cl)c(F)cc2c1-c1ccc(OC(F)(F)F)cc1[N+](=O)[O-]	587629790	HRISVABHRNDEIK-UHFFFAOYSA-N	388.704	5.743	5	1	GKBF	
COc1ccc([C@H](O)[C@H](C)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587937982	RUJSOTOUEHNCQA-IZHWHUGBSA-N	382.463	5.715	5	1	GKBF	
O=[N+]([O-])c1ccc(-n2c(-c3ccc(Br)cc3)nc3ccccc32)cc1	1911573086	VIBKTZQTBZTEMV-UHFFFAOYSA-N	394.228	5.363	5	1	GKBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H](c1ccccc1)c1ccc2ccccc2c1	29339527	JSLMRAFSQVJGMP-QHCPKHFHSA-N	387.439	5.059	5	1	GKBF	
Cc1c(N=O)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	45201390	LXCGWYDHBKUJJP-UHFFFAOYSA-N	391.811	5.210	5	1	GKBF	
c1ccc2c(-c3nc4ccccn4c3NC3CCCCC3)c3ccccc3cc2c1	95560443	LWVPQUNYFXVSBF-UHFFFAOYSA-N	391.518	7.052	5	1	GKBF	
COc1cccc(-c2cc(-c3cccc([N+](=O)[O-])c3)nc3c2oc2ccccc23)c1	587364049	ZPPSWLQEGVHELT-UHFFFAOYSA-N	396.402	6.232	5	1	GKBF	
Cc1[nH]c2c(C)cc(Cl)cc2c1-c1ccc(Br)cc1[N+](=O)[O-]	587624058	XCARYEBLYFISJK-UHFFFAOYSA-N	379.641	5.776	5	1	GKBF	
CCOc1ccc2c(c1)O[C@H](c1cccc([N+](=O)[O-])c1)[C@H](c1ccccc1)C2=O	49803046	QZMUBRYEMQHARZ-FYYLOGMGSA-N	389.407	5.094	5	1	GKBF	
CC(C)=CCOc1ccc2c(=O)c3c(O)cc(OCC=C(C)C)cc3oc2c1	84653639	HFYMLVZILBYEFI-UHFFFAOYSA-N	380.440	5.342	5	1	GKBF	
O=[N+]([O-])c1cc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2cc1F	587062126	CEGFQUGBMFWKLM-UHFFFAOYSA-N	381.794	5.521	5	1	GKBF	
Cc1cccc([N+](=O)[O-])c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587096935	FIXKPHKMENRRSX-UHFFFAOYSA-N	380.403	5.638	5	1	GKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1	587261921	KEZHBXFCSCGKTJ-UHFFFAOYSA-N	399.756	5.073	5	1	GKBF	
OCc1c2c(cc3c4ccccc4n(Cc4ccccc4)c13)[nH]c1ccccc12	1911581737	YYDJUYYECDLWCU-UHFFFAOYSA-N	376.459	5.970	5	1	GKBF	
Clc1ccc(-c2n[nH]cc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	1772642574	ASQFIAKOIUYIGM-UHFFFAOYSA-N	396.841	5.370	5	1	GKBF	
O[C@@H](CNC1CCCCC1)c1cc2ccc(Cl)cc2c2cc(Cl)ccc12	169339415	YNGQZMMSXRJROH-QFIPXVFZSA-N	388.338	6.256	5	1	GKBF	
O=[N+]([O-])c1cc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2cc1Cl	587074709	VUMBREHFLNOVGQ-MRXNPFEDSA-N	391.258	5.115	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1c(C2CC2)[nH]c2c1c(Br)cc1n[nH]cc12	587623517	UQVYPPJDIIVIDI-UHFFFAOYSA-N	397.232	5.259	5	1	GKBF	
CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])c2c1	587641183	LAOWEICHMLOUNE-NSHDSACASA-N	385.851	5.804	5	1	GKBF	
CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c(=O)c3ccc(O)c(C)c3oc12	238770533	FINGCSLVHSYQQW-RIYZIHGNSA-N	394.467	5.607	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cnc4ccccc4c3[nH]2)cc([N+](=O)[O-])c1	587136573	KQXKVQRYRPAAND-UHFFFAOYSA-N	398.397	5.801	5	1	GKBF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3)c(CCc3ccc([N+](=O)[O-])cc3)c2c1	587643052	QTWBJORNCNKKPY-SFHVURJKSA-N	398.506	7.042	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(C(F)(F)F)cnc2[nH]1	586968399	CXDNZKRCMFRZMH-UHFFFAOYSA-N	396.394	5.300	5	1	GKBF	
CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H]1C2	95562254	QIDBWCMZOKTSLS-UPVQGACJSA-N	380.983	6.576	5	1	GKBF	
COc1ccc2c(c1)CCC=C2Cc1nc2c3ccccc3c3ccccc3c2[nH]1	587933959	BQVYNMOXTFMXSG-UHFFFAOYSA-N	390.486	6.450	5	1	GKBF	
O=c1c(-c2cccs2)coc2cc3occ(-c4cccs4)c(=O)c3c(O)c12	653857486	DTSBPIXWBQRZJD-UHFFFAOYSA-N	394.429	5.062	5	1	GKBF	
C[C@@]1(c2cccc(C(F)(F)F)c2[N+](=O)[O-])c2c(F)cccc2C[C@@H]2CCCN21	963094165	BNUWLCMTROLSID-ORAYPTAESA-N	394.368	5.037	5	1	GKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/CO)C(C)(C)CCC1	238732183	KHRMILHGYZCIRJ-FLHUAPOTSA-N	378.600	7.569	5	1	GKBF	
Cc1cc2nc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)[nH]c2cc1[N+](=O)[O-]	587049572	BRKQSJXDFXJKBC-UHFFFAOYSA-N	388.210	6.013	5	1	GKBF	
Cc1cc(Br)cc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12	587048836	YXHJJTNTRXXPKI-HYXAFXHYSA-N	392.640	5.366	5	1	GKBF	
COc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(C(F)(F)F)c1	587097610	LUVWYXXGIHRJRG-UHFFFAOYSA-N	394.356	5.354	5	1	GKBF	
CC[C@H](C)c1ccc2[nH]c(C)c(-c3ccc(OC(F)(F)F)cc3[N+](=O)[O-])c2c1	587642848	QNQZQARJGMVCCA-NSHDSACASA-N	392.377	6.464	5	1	GKBF	
C[C@]1(c2cccc(C(F)(F)F)c2[N+](=O)[O-])c2c(F)cccc2C[C@H]2CCCN21	963094167	BNUWLCMTROLSID-YJYMSZOUSA-N	394.368	5.037	5	1	GKBF	
O=C1C[C@@H](c2c(Cl)ccc([N+](=O)[O-])c2Cl)Oc2c1ccc1c2CCCC1	587508885	UROYCMIQKJJXBQ-INIZCTEOSA-N	392.238	5.487	5	1	GKBF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ccc(OC(F)(F)F)cc3[N+](=O)[O-])c2c1	587642844	QNQZQARJGMVCCA-LLVKDONJSA-N	392.377	6.464	5	1	GKBF	
COc1ccc2c(c1)c1c3cc(NCCN4CCCCC4)ccc3ccc1n2C	26183630	AKDDFNOJFIXZPT-UHFFFAOYSA-N	387.527	5.391	5	1	GKBF	
CCOC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@H]1c1ccc([N+](=O)[O-])cc1	103232770	HMZQHZXSOPYMJK-NRFANRHFSA-N	389.407	5.109	5	1	GKBF	
Cc1cc2[nH]c(CSCc3cccc(OC(F)(F)F)c3)nc2cc1[N+](=O)[O-]	587122434	MCNSXQHSHZMSME-UHFFFAOYSA-N	397.378	5.112	5	1	GKBF	
O=C(O)c1ccccc1-c1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccc(Cl)cc1	587644882	PTSPAKOWLBHSOI-UHFFFAOYSA-N	392.798	5.762	5	1	GKBF	
CSc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)c(-c3ccncc3)[nH]2)cc1	38143317	GICYWSBQAIKZBY-UHFFFAOYSA-N	388.452	5.436	5	1	GKBF	
CCOc1ccc2c(c1)O[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H](c1ccccc1)C2=O	49803049	QZMUBRYEMQHARZ-GMAHTHKFSA-N	389.407	5.094	5	1	GKBF	
O=[N+]([O-])c1ccc([C@H]2CC(c3cccc4ccccc34)=NN2c2ccccc2)cc1	103215846	GQOYZBOWSIVZQA-RUZDIDTESA-N	393.446	6.104	5	1	GKBF	
C[C@@H](NC(=O)OC(C)(C)C)c1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccccc1	587646819	KQIPAFHCGHTPPX-CYBMUJFWSA-N	381.432	5.329	5	1	GKBF	
O=[N+]([O-])c1cccc(Nc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c1	5595533	UUOVOWPFOJKCFB-UHFFFAOYSA-N	383.622	5.108	5	1	GKBF	
O=C1C[C@H](c2ccc([N+](=O)[O-])cc2C(F)(F)F)Oc2c1ccc1c2CCCC1	587502770	AYYLZTIZOJKLRK-GOSISDBHSA-N	391.345	5.199	5	1	GKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	962955012	XQNHZCFGZHWPGM-BTYIYWSLSA-N	383.879	5.112	5	1	GKBF	
COc1cccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)c1	49853601	FDNUEWAYXCBDDX-OAQYLSRUSA-N	382.460	5.237	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1cccc3nc4ccccc4nc13)CC2=O	587486898	URJLWHCMPXOEND-QFIPXVFZSA-N	384.435	5.148	5	1	GKBF	
Cc1ccc2nc(C)c(Cc3c(C)[nH]c4cccc([N+](=O)[O-])c34)c(Cl)c2c1	587645494	WYXOBIZSXYCSRL-UHFFFAOYSA-N	379.847	5.794	5	1	GKBF	
O=[N+]([O-])c1ccc(Cn2c(C(F)(F)F)nc3cc(Cl)c(Cl)cc32)cc1	73198176	KXIADTKWFXHCID-UHFFFAOYSA-N	390.148	5.318	5	1	GKBF	
CC(C)C[N@+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](c1ccccc1)C1CCCC1)C2	261515703	QREAXIHERSNOKA-PJNXIOHISA-N	384.584	5.300	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)([C@@H](C)Cc2ccccc2[N+](=O)[O-])N1	962945636	JGAYXQSPBDIJPY-JCEJCQQGSA-N	377.488	5.094	5	1	GKBF	
Cc1ccc(C[N+](C)(C)CCCCOc2cc(C)c(Cl)cc2C(C)C)o1	59718707	UMCTZWXWMUTJCW-UHFFFAOYSA-N	378.964	6.109	5	1	GKBF	
COc1ccc(-c2cc3c(OC(=O)c4ccc([N+](=O)[O-])cc4)cccc3o2)cc1	96922086	WUFDTMFQBIRMSA-UHFFFAOYSA-N	389.363	5.236	5	1	GKBF	
Clc1cccc(/C=C/c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1Cl	587053269	AYBGLLYGEZPQLG-CMDGGOBGSA-N	391.261	6.137	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2cc1Cl	587125870	USOQVKVHPCXJIF-ZZXKWVIFSA-N	399.781	5.907	5	1	GKBF	
COc1c(C)c(CCC(C)=CC(C)=Cc2ccc([N+](=O)[O-])cc2)oc(=O)c1C	2356872384	LUYFMFZQEXQTOS-UHFFFAOYSA-N	383.444	5.156	5	1	GKBF	
CC(=O)c1cccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1	95562325	YYGIFTBLABJVJJ-UIOOFZCWSA-N	388.575	6.125	5	1	GKBF	
COc1ccc(C=O)c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)oc12	586903825	PKIHUJKPYGDSKD-UHFFFAOYSA-N	392.414	6.104	5	1	GKBF	
Clc1cccc(/C=C\c2nc3c4cccnc4c4ncccc4c3[nH]2)c1Cl	587054235	NHQLCLIKJMFCIM-HJWRWDBZSA-N	391.261	6.137	5	1	GKBF	
COc1ccc(OC)c(/C=C/c2cc(=O)oc3c2ccc2c(OC)cccc23)c1	1857597235	VVFOJQMMRILRFO-BQYQJAHWSA-N	388.419	5.142	5	1	GKBF	
C[C@@H](c1ccc2c(c1)c1ccccc1n2C)n1cc(-c2ccccc2[N+](=O)[O-])nn1	84669427	FPEUHIIHPMTKPI-HNNXBMFYSA-N	397.438	5.108	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3c(Cl)ncc(Cl)c3[nH]2)o1	587265590	QTWOUNHSNQOKKG-UHFFFAOYSA-N	375.171	5.100	5	1	GKBF	
CSc1ccc([C@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2c2ccccc2)cc1	49792442	SIGLHPOROPQLMI-JOCHJYFZSA-N	389.480	5.672	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(C(C)(C)C)nc2[nH]1	586974623	WLWFBDMUBFUXLZ-UHFFFAOYSA-N	384.505	5.579	5	1	GKBF	
COc1cc(/C=C/c2cc(=O)oc3c2ccc2ccccc23)cc(OC)c1OC	1857552167	JXBCUUUAHLTCLI-CMDGGOBGSA-N	388.419	5.142	5	1	GKBF	
CN1CCCC[C@@H]1[C@H](O)c1cc2ccccc2c2cc(Br)ccc12	221703190	YCWVFTQLVFWLNR-NHCUHLMSSA-N	384.317	5.273	5	1	GKBF	
Cc1[nH]c2cc(Cl)c(F)cc2c1-c1ccc(Br)cc1[N+](=O)[O-]	587628423	OKJWAGDXYVBKKD-UHFFFAOYSA-N	383.604	5.607	5	1	GKBF	
COc1cccc(-c2cc(-c3ccncc3[N+](=O)[O-])nc3c2oc2ccccc23)c1	587364053	ZSFRSFLVCLKKMW-UHFFFAOYSA-N	397.390	5.627	5	1	GKBF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	587510975	CTSNFAHPUHDUQI-RUZDIDTESA-N	397.430	5.363	5	1	GKBF	
O=C1C[C@@]2(CCC[C@H]2Cc2ccccc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587513759	UKMHOMWKLGASCW-MHECFPHRSA-N	391.467	5.220	5	1	GKBF	
COc1oc(CCC(C)=CC(C)=Cc2ccc([N+](=O)[O-])cc2)c(C)c(=O)c1C	2356814435	QJCZWAGFDPHLHZ-UHFFFAOYSA-N	383.444	5.156	5	1	GKBF	
Cc1ccc2c3c(cc(-c4cc([N+](=O)[O-])ccc4F)nc13)-c1ccccc1C2=O	586995553	MLSZJBCNSXMFOR-UHFFFAOYSA-N	384.366	5.469	5	1	GKBF	
Cc1ccc2c3c(c4c(nc13)-c1cccc([N+](=O)[O-])c1CC4)-c1ccccc1C2=O	587098940	UXOWRRCWBJQDEF-UHFFFAOYSA-N	392.414	5.428	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc4ncccc4c3[nH]2)cc([N+](=O)[O-])c1	587137064	RCKCHYILYSVROZ-UHFFFAOYSA-N	398.397	5.801	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(Cl)cc(F)c4[nH]3)c2)cc1	587271683	FHNXRZAKSAKYSY-UHFFFAOYSA-N	383.766	5.723	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc3c(cc2[nH]1)OCCCO3	586974924	YGZMKAQSFUEECO-UHFFFAOYSA-N	399.472	5.048	5	1	GKBF	
O=[N+]([O-])c1cc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c2cc1F	587129196	TUDBOXZMJMNFJF-UHFFFAOYSA-N	390.346	5.338	5	1	GKBF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587247136	HTOVCZXOGMFNPV-UHFFFAOYSA-N	392.390	5.025	5	1	GKBF	
CC(C)(C)c1cccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc12	587271563	GBCBRDGDURNGPY-UHFFFAOYSA-N	387.439	6.228	5	1	GKBF	
CC[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC(=O)c2ccc3c(c2O1)CCCC3	587512911	PRCZUCUBTZLWRZ-HSZRJFAPSA-N	390.439	5.226	5	1	GKBF	
Oc1c(-c2ccccc2)cccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	586897285	YSESJNQDJNYPPS-UHFFFAOYSA-N	386.454	6.909	5	1	GKBF	
CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc([N+](=O)[O-])c1C	96283526	NMHFNABMCDUOFJ-UHFFFAOYSA-N	384.439	5.380	5	1	GKBF	
CCc1c(-c2cccc([N+](=O)[O-])c2)nc2cccc3c2c1-c1ccccc1C3=O	587105192	SBKZKEFJBPWKAV-UHFFFAOYSA-N	380.403	5.584	5	1	GKBF	
CCSc1ccc([N+](=O)[O-])cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587533850	WNZUXXCRPUEDFW-LJQANCHMSA-N	383.469	5.292	5	1	GKBF	
C[C@H](NC(=O)OC(C)(C)C)c1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccccc1	587647459	XXOHFLQEEMAIKC-ZDUSSCGKSA-N	381.432	5.329	5	1	GKBF	
CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4cccnc4)cc-3oc2c1	71334177	IBJCPIPDXSTCNE-QYQHSDTDSA-N	394.478	5.559	5	1	GKBF	
C[N+](C)(CCOc1ccc(Cl)cc1Cl)Cc1ccc(Br)o1	169318411	ZYGNUDHWHRVOHL-UHFFFAOYSA-N	394.116	5.004	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1c3ccccc3c(C)c3ccccc13)CC2=O	587481607	MYWQUGUYEOBDPY-RUZDIDTESA-N	396.486	6.666	5	1	GKBF	
Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2cc([N+](=O)[O-])ccc12	587645944	FYEQHWQWRZQQNT-UHFFFAOYSA-N	388.267	6.089	5	1	GKBF	
O=[N+]([O-])c1cccc(/C=C2\C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)c1	84616544	GVXODOYJNPGYIR-NTEUORMPSA-N	379.725	5.053	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(Cl)nc(Cl)c2[nH]1	586969120	NPUXFBCFFALGCX-UHFFFAOYSA-N	397.287	5.588	5	1	GKBF	
Cc1ccc(O)c(C(=O)c2c(-c3cccc(F)c3)[nH]c3cccc([N+](=O)[O-])c23)c1	587645984	PPUPPFJKRUNFIF-UHFFFAOYSA-N	390.370	5.127	5	1	GKBF	
Cc1sc2c(c1C)CCN[C@@]2(c1ccccc1)[C@@H](C)c1ccc([N+](=O)[O-])cc1	963031401	UBLWRTLQPFSDPM-QMHKHESXSA-N	392.524	5.466	5	1	GKBF	
CC[N+](CC)(CC)CCCCCCOc1ccc(/C=C/c2ccccc2)cc1	1857537402	IXZCXFATJZXLRO-WUKNDPDISA-N	380.596	6.673	5	1	GKBF	
CCCC[C@H]1CC[C@H](c2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)CC1	586878817	BBMPEPYBBMSBDF-QAQDUYKDSA-N	377.488	6.602	5	1	GKBF	
O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2cccc(Cl)c2)cc1	40934906	BHPXKYLPLAEBPY-UHFFFAOYSA-N	396.830	5.475	5	1	GKBF	
C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(F)c([N+](=O)[O-])cc4[nH]3)c21	587031055	NVZYUMSWRAIRPB-NSHDSACASA-N	396.447	5.569	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc12	587063790	XJKUPWBCQDAFSE-UHFFFAOYSA-N	379.803	5.371	5	1	GKBF	
CC(C)NC(=O)c1cccc2c(Cc3cccc(Cl)c3)c3ccccc3nc12	1772646389	HTZCIGJLFCJKAB-UHFFFAOYSA-N	388.898	5.770	5	1	GKBF	
CCOc1cc2c3c(c4ccc(O)cc4c2cc1OCC)C[C@@H]1CCCN1C3	72126097	QGRDNLVTYFQXDR-HNNXBMFYSA-N	377.484	5.017	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3ccc(SC(F)(F)F)cc3[nH]2)ccc1Cl	587048390	VCJSVCFBYVSORX-KXFIGUGUSA-N	399.781	5.907	5	1	GKBF	
O=C(c1c(-c2ccc3ccccc3c2)[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)F	587645041	IHYPOKMYQPRQHT-UHFFFAOYSA-N	384.313	5.641	5	1	GKBF	
O=[N+]([O-])c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1	1857650583	VKYPQIUXXFFWDJ-UHFFFAOYSA-N	385.467	5.321	5	1	GKBF	
C[n+]1c2ccccc2c(Sc2ccc(Cl)cc2)c2oc3ccccc3c21	13555524	ZMTYEUHBMCFEHD-UHFFFAOYSA-N	376.888	6.368	5	1	GKBF	
CCCC[C@H]1CC[C@H](c2ccc(-c3nc4ncc([N+](=O)[O-])cc4[nH]3)cc2)CC1	586881892	WTGDXPBHECNWCJ-WKILWMFISA-N	378.476	5.997	5	1	GKBF	
Nc1ccccc1-c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587249404	ADLWSYHERINTTC-UHFFFAOYSA-N	385.470	6.786	5	1	GKBF	
Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587074622	YMXOLQNUXMZQTL-UHFFFAOYSA-N	381.794	5.906	5	1	GKBF	
COc1cc2c(cc1OC)S[C@@H](CC1CC[N+](C)(Cc3ccccc3)CC1)C2	40538150	RXBFBRNOBCGKHG-BAMNPNLJSA-N	398.592	5.168	5	1	GKBF	
Cc1cc2[nH]c(-c3sc(-c4ccccc4)nc3C(F)F)nc2cc1[N+](=O)[O-]	587128914	TWSWOICZLBZEIN-UHFFFAOYSA-N	386.383	5.508	5	1	GKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cccc([N+](=O)[O-])c1C	587859183	CIWPGSSJRFGFSX-UHFFFAOYSA-N	392.242	5.461	5	1	GKBF	
O=[N+]([O-])c1cnc(N[C@@H](c2ccc(OCc3ccccc3)cc2)C2CC2)s1	96938126	XXUYJEPMMOFZTJ-LJQANCHMSA-N	381.457	5.194	5	1	GKBF	
Cc1cc2[nH]c(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)nc2cc1[N+](=O)[O-]	587271411	BQCQUPFXZNNBBE-UHFFFAOYSA-N	390.355	5.147	5	1	GKBF	
O=[N+]([O-])c1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2)cc1	1857773965	WRLVVGVTLMBILM-DEOSSOPVSA-N	383.451	5.224	5	1	GKBF	
O=[N+]([O-])c1cncc2nc(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)[nH]c12	587048351	TYKQAIDMRRBORM-UHFFFAOYSA-N	385.210	5.507	5	1	GKBF	
CC(=O)Nc1ccc(Cl)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587048848	BDMLLLRJXBYGCI-UHFFFAOYSA-N	385.854	6.148	5	1	GKBF	
C[C@]1(c2cc3cc([N+](=O)[O-])ccc3o2)CC(=O)c2ccc3c(c2O1)CCCC3	587512984	QTGULDJWUVMCEQ-JOCHJYFZSA-N	377.396	5.100	5	1	GKBF	
Cc1ccc2nc(C)c(Cc3c(C)[nH]c4cc([N+](=O)[O-])ccc34)c(Cl)c2c1	587645283	NYIRDPZNJHZYEU-UHFFFAOYSA-N	379.847	5.794	5	1	GKBF	
c1ccc2c(c1)c1ccccc1c1[nH]c(-c3ccc(-c4nccs4)cc3)nc21	587023589	MTPGJFTUPWUUOC-UHFFFAOYSA-N	377.472	6.660	5	1	GKBF	
CCc1cc2c3[nH]c4cc(OCc5ccccc5)ccc4c3cc[n+]2nc1CC	26577696	BEVITEHVLMNRFC-UHFFFAOYSA-O	382.487	5.159	5	1	GKBF	
CC(C)(C)c1cc(Cl)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1O	45195262	OZBLFTDXAUQYOC-UHFFFAOYSA-N	383.231	5.157	5	1	GKBF	
Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1	139839478	YXFYAGMZSWNKGA-UHFFFAOYSA-O	391.498	5.607	5	1	GKBF	in-vitro
C[C@H](SCc1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	586962844	IBTFNXAAPZHQJO-JTQLQIEISA-N	392.278	5.228	5	1	GKBF	
O=[N+]([O-])C[C@@H](c1ccc(F)cc1)c1c(-c2ccccc2)[nH]c2cc(F)ccc12	1857540853	WFANTYDQCALAAB-IBGZPJMESA-N	378.378	5.522	5	1	GKBF	
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O	14781094	CBJCQKZZWUEEQY-UHFFFAOYSA-N	380.440	5.080	5	1	GKBF	biogenic,in-vitro
CCN(CC)CCCNc1c2nc3ccc(F)cc3c-2n(C)c2ccccc12	169721023	YILZFQAGNGZZCU-UHFFFAOYSA-N	378.495	5.114	5	1	GKBF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cccc([N+](=O)[O-])c1CC3	587105236	UDFRFMOAYUPRCJ-UHFFFAOYSA-N	378.387	5.120	5	1	GKBF	
N=c1ncc(-c2cccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2)c[nH]1	587254931	SVDHBCPDTGLEDB-UHFFFAOYSA-N	387.446	5.406	5	1	GKBF	
COC(=O)[C@H](c1ccc2c(c1)OC(C)(C)O2)c1c2ccccc2nc2ccccc12	26818907	GTLRAUMURPBKNZ-JOCHJYFZSA-N	399.446	5.200	5	1	GKBF	
Cc1[nH]c2cc(F)ccc2c1-c1c([N+](=O)[O-])ccc(OCc2ccccc2)c1F	587634144	BFDVJADLSDGZRE-UHFFFAOYSA-N	394.377	5.909	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c2c1	587015382	NSSVMJITZUZHRP-UHFFFAOYSA-N	391.239	5.568	5	1	GKBF	
CCOC(=O)CNc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587226429	ZGILLFVOQNLCAU-UHFFFAOYSA-N	395.462	5.511	5	1	GKBF	
O=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)sc2c1CCCCC2	1772607978	WGCICBCIEAYSBH-UHFFFAOYSA-N	377.465	5.823	5	1	GKBF	
O=c1cc(-c2ccc(I)cc2)oc2c1ccc1ccccc12	1772647319	YPYWIJSTUVGWQU-UHFFFAOYSA-N	398.199	5.218	5	1	GKBF	
O=[N+]([O-])c1cccc(Nc2ccnc3[nH]c4ccc(Br)cc4c23)c1	103297333	UGAAWODPRRSBJP-UHFFFAOYSA-N	383.205	5.130	5	1	GKBF	
O=C(C[C@@H](Sc1ccc(Cl)cc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1	72116509	OEMQTIRTFZWHRT-OAQYLSRUSA-N	397.883	6.355	5	1	GKBF	
COc1cc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2cc1F	587271523	DYNHQRMHLJOMJI-UHFFFAOYSA-N	379.347	5.078	5	1	GKBF	
O=C1C[C@](c2ccccc2)(c2ccc([N+](=O)[O-])cc2)Oc2c1ccc1c2CCCC1	587511658	IABRPYWOISWRDD-VWLOTQADSA-N	399.446	5.383	5	1	GKBF	
CCN1CCC[C@@H]1CNc1c2cc(Cl)ccc2nc2[nH]c3ccccc3c12	40403023	UXWBASMIMIMPDC-OAHLLOKOSA-N	378.907	5.419	5	1	GKBF	
COc1cc(OC)c2c(C)[n+](-c3cccc4cc5ccccc5cc34)c(C)cc2c1	40935903	VPDASDLFBWORHF-UHFFFAOYSA-N	394.494	6.057	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1cc2cc(Cl)ccc2c2ccccc12	169339528	ZGDLSOZGTGNIQO-XMMPIXPASA-N	383.963	6.582	5	1	GKBF	
O=c1oc2ccccc2c(Nc2ccc3c(c2)Oc2ccccc2O3)c1[N+](=O)[O-]	5597008	QFHPFBRUYZQBDU-UHFFFAOYSA-N	388.335	5.343	5	1	GKBF	
CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4)cc3)[C@@H]1C2	95564839	CCPSKGNIXBUQQY-UPVQGACJSA-N	380.983	6.576	5	1	GKBF	
Cc1ccc(SCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c(C)c1	586963477	JUJVJYAYDMYQOQ-UHFFFAOYSA-N	392.278	5.143	5	1	GKBF	
O=C(c1c(C(F)(F)F)ccc(Cl)c1F)c1coc2cc([N+](=O)[O-])ccc12	587279974	FOLQKZMKDNRCES-UHFFFAOYSA-N	387.672	5.383	5	1	GKBF	
O=[N+]([O-])c1ccc2sc3ccccc3c3c2c1cn3CCN1CCCCC1	71334461	SKBFLOGIXVEQLT-UHFFFAOYSA-N	379.485	5.403	5	1	GKBF	
CNc1cccc(-c2cccc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c2)c1	587235139	LZVXAMGRNPLPOY-UHFFFAOYSA-N	378.819	5.500	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc(Cl)c([N+](=O)[O-])c1)CC2=O	587458413	BCQWNOMUESLDGF-HXUWFJFHSA-N	389.835	5.177	5	1	GKBF	
Cc1cc2nc(-c3ccc(COc4ccccc4Cl)cc3)[nH]c2cc1[N+](=O)[O-]	587063759	VNICGDCKMZMSID-UHFFFAOYSA-N	393.830	5.679	5	1	GKBF	
CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c12	1555139	CPRASSMXAHKLHY-UHFFFAOYSA-N	390.531	5.336	5	1	GKBF	
O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC/C=C/CC3	169297610	OLEJJFVQPXRZGL-OWOJBTEDSA-N	391.474	5.496	5	1	GKBF	
CCc1cc(OCc2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1Cl	587052734	KKYIRSJOKYLWKN-UHFFFAOYSA-N	388.858	5.454	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Cl)c(Cl)c3)c(-c3ccccc3)c12	587644894	QDOLBHGJGZDWMF-UHFFFAOYSA-N	383.234	6.717	5	1	GKBF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	587929804	LQWPCEACTLKNKX-XDHUDOTRSA-N	380.451	5.113	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(Cl)cc(Cl)c2[nH]1	586968576	GAEXZWKKMDMFSI-UHFFFAOYSA-N	396.299	6.193	5	1	GKBF	
COc1ccc2c(c1)CCC=C2Cc1nc2c3cccnc3c3ncccc3c2[nH]1	587935997	YMBNABMDKHSQML-UHFFFAOYSA-N	392.462	5.240	5	1	GKBF	
CCCCCn1c2cc(OC)ccc2c2cc[n+]3nc(CC)c(CC)cc3c21	26576668	OWLKHNMSEJYANE-UHFFFAOYSA-N	376.524	5.252	5	1	GKBF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)CCc1cc([N+](=O)[O-])ccc1C3	587105301	XJRKXHKGQINTTH-UHFFFAOYSA-N	392.414	5.044	5	1	GKBF	
CCN(CC)CCC[C@H](C)Nc1c2c3ccccc3nc-2oc2ccccc12	95573671	QTXHXABSBIAYPG-KRWDZBQOSA-N	375.516	6.008	5	1	GKBF	
O=C(O)c1ccccc1SCc1cccc2c(=O)c3ccc(Cl)cc3oc12	5844181	OOBWNFRYKOCLJW-UHFFFAOYSA-N	396.851	5.590	5	1	GKBF	
Cc1oc(-c2ccsc2)nc1Cc1nc2c3ccccc3c3ccccc3c2[nH]1	587026422	FAPRVASQSZOZDY-UHFFFAOYSA-N	395.487	6.485	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3ccc4cccc5ccc1c3c45)O2	587404261	CXHRLPFAODKDEN-HSZRJFAPSA-N	377.443	6.181	5	1	GKBF	
Fc1cccc(Cl)c1-c1nc2c3cc(Cl)ccc3c3ccccc3c2[nH]1	45252959	WYRMTLFEMAGGSG-UHFFFAOYSA-N	381.237	6.982	5	1	GKBF	
Cc1c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cccc1[N+](=O)[O-]	586987701	QZWAMWQVEYFPDH-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
Clc1cc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2cn1	587084850	HSBDRYWRRQXHPF-UHFFFAOYSA-N	381.826	5.528	5	1	GKBF	
O=[N+]([O-])c1ccc(Cn2cncc2CNc2cccc(-c3ccccc3)c2)cc1	40974144	OKGATQDPHXVWMP-UHFFFAOYSA-N	384.439	5.119	5	1	GKBF	
CC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c3c(=O)c4ccc(O)cc4oc23)O1	84758210	QBYSGRXGDUXAQT-HSZRJFAPSA-N	378.424	5.268	5	1	GKBF	
O=C(Nc1nc(-c2cc3ccccc3o2)cs1)Nc1ccccc1[N+](=O)[O-]	473090072	USNUYGVHYQVJBH-UHFFFAOYSA-N	380.385	5.109	5	1	GKBF	
CC(C)=CCc1ccc2c(=O)c3c(O)cc(CC=C(C)C)c(O)c3oc2c1O	14781104	JBZNBOQELGIRMT-UHFFFAOYSA-N	380.440	5.080	5	1	GKBF	biogenic
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)CC2=O	587471250	PERNTNAGVVECOL-NRFANRHFSA-N	393.395	5.219	5	1	GKBF	
C[C@H](Oc1ccc([N+](=O)[O-])cc1)[C@@]1(C)NCCc2cccc(-c3ccccc3)c21	962661782	ANVBNECOCJPZGV-BXKMTCNYSA-N	388.467	5.090	5	1	GKBF	
O=[N+]([O-])c1ccccc1Oc1nc(C(Cl)(Cl)Cl)nc2ccccc12	72179299	FVTRLZGECLWNER-UHFFFAOYSA-N	384.606	5.157	5	1	GKBF	
Fc1cc(C(F)(F)F)ccc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587110242	XGJKQVZZFZMXTR-UHFFFAOYSA-N	382.320	5.484	5	1	GKBF	
CCN(CC)CCC[C@H](C)Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	28979860	KCXJHFNJSNBZAV-SFHVURJKSA-O	389.567	5.221	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(Cl)c(F)cc2[nH]1	586969317	QFZCZHKFMUVYIX-UHFFFAOYSA-N	379.844	5.679	5	1	GKBF	
Cc1ccc(-c2nc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cs2)o1	587016088	GFGGETRIGIPTHA-UHFFFAOYSA-N	383.436	5.351	5	1	GKBF	
C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1	3966186	LDNONSUMLZKBND-UHFFFAOYSA-N	394.732	6.929	5	1	GKBF	in-vitro
C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)N(CC1CCCCC1)c1ccsc1)C2	101152189	SCCICKWCGZZTCM-ACDBMABISA-N	377.574	5.041	5	1	GKBF	
Cc1cc2[nH]c(/C=C\c3ccc(SC(F)(F)F)cc3)nc2cc1[N+](=O)[O-]	587125801	RLSQIAGEVBUISV-DAXSKMNVSA-N	379.363	5.562	5	1	GKBF	
Cc1c(-c2ccc(Br)cc2C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587646276	MSWXOOUEVMLOHX-UHFFFAOYSA-N	399.166	5.833	5	1	GKBF	
COc1oc([C@H]2CCC(=CC(C)=Cc3ccc([N+](=O)[O-])cc3)O2)c(C)c(=O)c1C	2356821882	OGUMLESFFBGVOO-LJQANCHMSA-N	397.427	5.012	5	1	GKBF	
Cc1cc2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2cc1[N+](=O)[O-]	587271578	GUQAYGVAFBRYHD-UHFFFAOYSA-N	390.355	5.147	5	1	GKBF	
CC(C)(C)c1[nH]c2cccc([N+](=O)[O-])c2c1Cc1cccc(Br)c1	587643610	GWIKNVBGGKBBNZ-UHFFFAOYSA-N	387.277	5.727	5	1	GKBF	
COc1oc([C@@H]2CC/C(=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)O2)c(C)c(=O)c1C	1842508	OGUMLESFFBGVOO-KEEMNLJKSA-N	397.427	5.012	5	1	GKBF	in-vitro
COc1cc2cc(CN3CCCCC3)c3cc(OC)c(OC)cc3c2cc1OC	103202399	MYQNEOVYDFBBGA-UHFFFAOYSA-N	395.499	5.013	5	1	GKBF	
COc1cccc(-c2cc(F)cc(-c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c2)c1	587160007	BSJBTUWPLMZUIG-UHFFFAOYSA-N	377.375	5.261	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(F)c(F)c(F)cc4[nH]3)cc2)cc1	587271539	FFAXDBNMDCUNER-UHFFFAOYSA-N	385.301	5.348	5	1	GKBF	
CC(C)=CCC[C@]1(C)C=Cc2c(cc3c(c2O)c(=O)c2cccc(O)c2n3C)O1	15261897	LYQTWUUUBGUIDB-XMMPIXPASA-N	391.467	5.014	5	1	GKBF	biogenic
COc1cc2c3c(c1)O[C@H](c1ccc4ccc5cccc6ccc1c4c56)[C@@H](C2)C3=O	587447478	SEZPUULWFNDFCS-KDYSTLNUSA-N	390.438	6.081	5	1	GKBF	
CC[C@]1(CSc2ccccc2[N+](=O)[O-])CC(=O)c2ccc3c(c2O1)CCCC3	587529910	ABFKCXBADKHMRG-JOCHJYFZSA-N	397.496	5.380	5	1	GKBF	
O=C(c1ccccc1)c1c(-c2ccc(Cl)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587644445	DCSGFZVTVNKZMV-UHFFFAOYSA-N	376.799	5.628	5	1	GKBF	
CCN(Cc1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccccc1)c1ccccc1C	587647103	PXBPWWUNLAJHFE-UHFFFAOYSA-N	385.467	6.078	5	1	GKBF	
COc1ccc(-c2cc(-c3ccccc3Cl)nc3cnc4ccccc4c23)cc1	1772625938	FXBAKBOQKTZDIO-UHFFFAOYSA-N	396.877	6.779	5	1	GKBF	
CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc([N+](=O)[O-])cc1C	26654516	CFANUVRLUNGPKT-UHFFFAOYSA-N	379.416	5.186	5	1	GKBF	
COc1ccc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C	169345090	OXXFTSRJZXFRGB-UHFFFAOYSA-N	398.499	5.543	5	1	GKBF	
COc1cc2cc(C3=CC[N@+](C)(Cc4ccccc4)CC3)sc2cc1OC	253638662	NNBUDCTZXKSTRQ-DEOSSOPVSA-N	380.533	5.352	5	1	GKBF	
O=C1CCC(c2ccccc2)(c2nc3c4ccccc4c4ccccc4c3[nH]2)CC1	586877669	JTIREVYKMTYMRM-UHFFFAOYSA-N	390.486	6.299	5	1	GKBF	
COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCO	2356748009	NGCNVFOVKPVDLT-UHFFFAOYSA-N	380.528	5.718	5	1	GKBF	
Cc1ccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1	49589999	HQCVWNZJFCYZOD-NRFANRHFSA-N	378.403	5.469	5	1	GKBF	
Cc1ncsc1-c1c[nH]cc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587028542	RDDAKQZVCGJONP-UHFFFAOYSA-N	382.452	5.086	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3ccc(Br)cc3[nH]2)ccc1Cl	587047321	GHPQRBGUZDLIDM-QHHAFSJGSA-N	378.613	5.057	5	1	GKBF	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)c2coc3ccc(Cl)cc23)o1	587279098	VUZMBXPKZOFVOQ-UHFFFAOYSA-N	381.771	5.794	5	1	GKBF	
CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587926698	LFPWPJNUOISPBN-HNNXBMFYSA-N	398.466	5.218	5	1	GKBF	
C[N@+]1(CCOC(=O)[C@H](c2ccccc2)[C@H]2C=CCC2)CCCC12CCCCC2	653702319	WULFEGPMCRCHNR-PPJWLVRDSA-N	382.568	5.223	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1cc([N+](=O)[O-])ccc1SCC)CC2=O	587494381	WZHJKUJGZUXDKI-SFHVURJKSA-N	387.457	5.071	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1cc2ccccc2c2c(Cl)cccc12	169339601	FVIYPXXGWYYSNS-HSZRJFAPSA-N	383.963	6.582	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(C(C)(C)C)cc2[nH]1	586968744	INYCWQVCPSHRAV-UHFFFAOYSA-N	383.517	6.184	5	1	GKBF	
CCC(C)(C)c1ccc(OCc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587565567	MHRPOUVSELGGIS-UHFFFAOYSA-N	394.518	7.136	5	1	GKBF	
COc1ccc(C[C@@H](C)c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1OC	587926708	NLHWJXDHFQDZRK-CQSZACIVSA-N	398.466	5.023	5	1	GKBF	
CCCCCCOc1c(OC)cc(CCCCCC[N+](C)(C)C)cc1OC	13741643	IFFDLCBQOJRQIW-UHFFFAOYSA-N	380.593	5.472	5	1	GKBF	
Cc1ccc2c3c(cc(CCc4ccccc4[N+](=O)[O-])nc13)-c1ccccc1C2=O	587098973	VIDCXDCDOFRQBU-UHFFFAOYSA-N	394.430	5.448	5	1	GKBF	
O=C1C[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)Oc2c1ccc1c2CCCC1	587511118	DQMJCBOGZHKXFV-XMMPIXPASA-N	399.446	5.847	5	1	GKBF	
O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc([N+](=O)[O-])cc12	96927251	JMFXDVOBISRCKS-UHFFFAOYSA-N	386.363	5.301	5	1	GKBF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1cc2ccccc2c2ccccc12	169314120	SOXPTPGDKHUPLJ-VUPCUKPWSA-N	383.491	5.032	5	1	GKBF	
CCc1oc2ccccc2c1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	586904720	YSHGXDGLURQAJI-UHFFFAOYSA-N	386.205	5.209	5	1	GKBF	
COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1cc2ccccc2c2ccccc12	100810303	SOXPTPGDKHUPLJ-HALNSRAYSA-N	383.491	5.032	5	1	GKBF	
CCC(C)(C)c1ccc(OCc2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	587565614	NEHAMZJGRBIASU-UHFFFAOYSA-N	396.494	5.926	5	1	GKBF	
CC(C)(C)c1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C(=O)C(F)(F)F)cc1	587645385	SXGMIOWSZYVNLR-UHFFFAOYSA-N	390.361	5.786	5	1	GKBF	
O=[N+]([O-])c1ccc2c(C(F)(F)F)c(-c3ccc(Cl)c(Cl)c3)[nH]c2c1	587646617	XWTGJQRXBUCYME-UHFFFAOYSA-N	375.133	6.069	5	1	GKBF	
O=c1c2ccccc2n(Cc2ccccc2)c2ccc(Cc3ccccc3)c(O)c12	64560293	GKEKOHHEAVFVSX-UHFFFAOYSA-N	391.470	5.499	5	1	GKBF	
Cc1cc(Cl)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(Cl)c1	98085452	WWFCTLPSNMTNNZ-UHFFFAOYSA-N	382.246	5.119	5	1	GKBF	
CC(C)C[N@@+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](c1ccccc1)C1CCCC1)C2	261515702	QREAXIHERSNOKA-IUSCBXDMSA-N	384.584	5.300	5	1	GKBF	
Clc1ccc(-n2cccc2)cc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587052859	QEIXCWIFEBTUSQ-UHFFFAOYSA-N	393.877	6.980	5	1	GKBF	
Clc1nc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc2ccccc12	587085675	ALORRMUAQRJBAF-UHFFFAOYSA-N	381.826	5.528	5	1	GKBF	
Cc1cc2[nH]c(/C(=C/c3ccc(F)cc3)c3cccs3)nc2cc1[N+](=O)[O-]	587164907	YUSGHLBOMMCAPU-XNTDXEJSSA-N	379.416	5.569	5	1	GKBF	
O=C(c1cccc2ccccc12)c1c(C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12	587645180	KJHQYWABDKWRMV-UHFFFAOYSA-N	384.313	5.479	5	1	GKBF	
Cc1cc(/C=C/c2ccc(C(=O)Oc3ccccc3[N+](=O)[O-])cc2)cc(C)c1O	58548019	HTZPQBNUYOBTJY-BQYQJAHWSA-N	389.407	5.307	5	1	GKBF	
CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1	1857538574	WQOBFWQJRGVMQX-MDZDMXLPSA-N	384.540	5.130	5	1	GKBF	
CCCCn1c(=O)c2ccccc2c2cc(C(=O)N(CCC)CCC)ccc21	169326772	RUXUDDMMLIAJIC-UHFFFAOYSA-N	378.516	5.217	5	1	GKBF	
Cn1cc2c3cc(Br)ccc3nc-2c2cc(C(F)(F)F)ccc21	299863164	OQOPKQRQOMQSPB-UHFFFAOYSA-N	379.179	5.613	5	1	GKBF	
CCc1cc(OCc2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1Cl	587052524	DLVNNRCRSOZZDQ-UHFFFAOYSA-N	388.858	5.454	5	1	GKBF	
CC(C)=CCCC(C)=CCc1c(O)ccc2oc3cc(O)cc(O)c3c(=O)c12	2356677591	FNVAMKDFBTVGOF-UHFFFAOYSA-N	380.440	5.298	5	1	GKBF	
CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CC2CCCCC2)c1C	82157699	WVFUTQGXQMYXGX-UHFFFAOYSA-N	384.476	5.437	5	1	GKBF	
CN(C)CCCNCc1cc2nc3ccccc3cc2c2cc3ccccc3nc12	103282601	ODRJKMAOZRXVQR-UHFFFAOYSA-N	394.522	5.131	5	1	GKBF	
Cn1cc2c3cc(Br)ccc3nc-2c2cc(OC(F)(F)F)ccc21	299861471	LLTBLYQSBMLYLJ-UHFFFAOYSA-N	395.178	5.492	5	1	GKBF	
Cc1cc(Cl)cc2c(CCc3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)[nH]c12	587627215	PUDQOWXHCQZOPC-UHFFFAOYSA-N	390.870	6.490	5	1	GKBF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587951385	UAMXVWJGIOZUTD-WDMOLILDSA-N	396.285	5.280	5	1	GKBF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1c2ccccc2nc2ccc(C)cc12	963607205	JOUQDCZVUDIQQM-YHAMSUFESA-N	398.506	5.337	5	1	GKBF	
Cc1c2c(c3oc4c(C)c(=O)c(C)c5c-4c(c3c1O)O[C@H](C)[C@@H]5C)O[C@@H](C)[C@@H]2C	2356800985	QJDDQSZMWXCPGJ-AWRWRYAPSA-N	394.467	5.297	5	1	GKBF	
CCCCNc1c2c(=O)nc(-c3ccccc3)nc-2n(CC)c2ccc(C)cc12	40937002	OEXGJFGAKSVAOF-UHFFFAOYSA-N	386.499	5.104	5	1	GKBF	
COc1ccccc1Nc1ccccc1-c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587241034	ONXLLRFWKDHOBQ-UHFFFAOYSA-N	394.818	5.544	5	1	GKBF	
Cc1cc(O)c(-c2ccc(C3(CN(C)C)CC3)cc2)c2c1nc(O)c1ccccc12	1857555699	KHQFPRDFPBIOPX-UHFFFAOYSA-N	398.506	5.368	5	1	GKBF	
CCCCC(=O)OCn1ccc2c(C)c3nc4ccc(OC)cc4c3c(C)c2c1	377840457	KJSYUPDGWNSQTN-UHFFFAOYSA-N	390.483	5.659	5	1	GKBF	
Fc1cccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1C(F)(F)F	587097165	FWNWOGHLEDGCDV-UHFFFAOYSA-N	382.320	5.484	5	1	GKBF	
COc1c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc(C)cc1[N+](=O)[O-]	587105340	YZCCEBRUVYSBPJ-UHFFFAOYSA-N	396.402	5.338	5	1	GKBF	
Cc1cccc(NC(=O)Cc2nc3c4ccccc4c4ccccc4c3[nH]2)c1C	587239526	RLWQZHCXXFJLRL-UHFFFAOYSA-N	379.463	5.667	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc3ccc4ccccc4c3c1)CC2=O	587491262	VICOXZOVZSIFQT-MHZLTWQESA-N	396.486	6.532	5	1	GKBF	
Cc1csc(SCc2ccc(-c3nc4c([N+](=O)[O-])cccc4[nH]3)cc2)n1	587020725	DMSGREPTVYRJMN-UHFFFAOYSA-N	382.470	5.195	5	1	GKBF	
COc1cccc(-c2cc(F)cc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c2)c1	587160354	PIHYFZQBDQCPDH-UHFFFAOYSA-N	397.793	5.606	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-c3ccccc3)c(-c3ccc(Cl)c(Cl)c3)[nH]c2c1	587644454	DOIJCTCPROVGKH-UHFFFAOYSA-N	383.234	6.717	5	1	GKBF	
CCOc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccc(Cl)cc2)cc1	587644800	OIRGYBZGIHBNEX-UHFFFAOYSA-N	392.842	6.462	5	1	GKBF	
O=[N+]([O-])C[C@@H](c1ccc(F)cc1)c1c(-c2ccccc2)[nH]c2c(F)cccc12	1857569683	HBLVFFQTZCTIRO-SFHVURJKSA-N	378.378	5.522	5	1	GKBF	
Cc1ccc(CSCCc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	586970900	LZTKCSGQHIIIDZ-UHFFFAOYSA-N	382.532	6.654	5	1	GKBF	
Fc1cc(CCc2nc3c4ccccc4c4ccccc4c3[nH]2)cc(F)c1F	587138543	LNBQYLODMBHTIR-UHFFFAOYSA-N	376.381	6.072	5	1	GKBF	
CC(=O)c1ccc(-c2cc(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)ccc2F)cc1	587139203	BHBCPOJLXOHTSZ-UHFFFAOYSA-N	393.349	5.286	5	1	GKBF	
O=C1C[C@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587508232	OFNNCKXSCXMGOZ-GOSISDBHSA-N	391.345	5.199	5	1	GKBF	
CC1=Nc2ccc(Cl)cc2N(Sc2ccc([N+](=O)[O-])cc2)c2ccccc21	84597103	HKQQOXUZEXHVLI-UHFFFAOYSA-N	395.871	6.548	5	1	GKBF	
O=C1CCCN1[C@H]1C[C@@H](c2cc3ccccc3c3ccccc23)Nc2ccccc21	95577138	COJODIDLSAWZQN-UIOOFZCWSA-N	392.502	6.213	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-c3ccc(Cl)cc3)c(CCCc3ccccc3)[nH]c2c1	587644901	QODWVLFQLQBOII-UHFFFAOYSA-N	390.870	6.572	5	1	GKBF	
CCOC(=O)c1oc2cc3c(c4c2c1c1ccccc1n4C)C=CC(C)(C)O3	1653394	KFCITKIECFELNF-UHFFFAOYSA-N	375.424	5.439	5	1	GKBF	
Cc1ccc(CCc2ccc(Nc3ccc([N+](=O)[O-])cc3C(=O)O)cc2)cc1C	40935018	PZTSRWJSPQKOLE-UHFFFAOYSA-N	390.439	5.439	5	1	GKBF	
Clc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2ccccc2n1	587085133	LQCGDTDUUUDRBM-UHFFFAOYSA-N	381.826	5.528	5	1	GKBF	
Cc1ccc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2c1C	587135596	JFPDWUMZWAQJAW-UHFFFAOYSA-N	375.403	5.869	5	1	GKBF	
O=c1c2nc3ccccc3nc2cc(-c2ccccc2)n1-c1ccc(Cl)cc1	1772612399	TXKLQVPAWQXPLX-UHFFFAOYSA-N	383.838	5.254	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(-c3ccccc3)cc(Nc3ccc(Cl)cc3)c2c1	29342351	ZOXXIEZVIHIBHP-UHFFFAOYSA-N	375.815	6.207	5	1	GKBF	
CCc1cnc(-c2cnc(NC3CCCC3)nc2-c2ccc([N+](=O)[O-])cc2)s1	82174095	ZPBUFDVKHONINB-UHFFFAOYSA-N	395.488	5.092	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)o1	587264539	HTPQVXOBRHXERS-UHFFFAOYSA-N	375.718	5.330	5	1	GKBF	
COc1ccc2c(c1)CC[C@@](N)(c1nc3c4ccccc4c4ccccc4c3[nH]1)C2	587247780	YOILARVJZGHMGR-SANMLTNESA-N	393.490	5.221	5	1	GKBF	
COc1ccc2[nH]c3cc(C)c4ccc(NCCN5CCCCC5)cc4c3c2c1	26171000	MWLKTXCEPQMUPK-UHFFFAOYSA-N	387.527	5.689	5	1	GKBF	
CCN(CC)CCC[C@@H](C)Nc1ccc2c(c1)cc1c3ccccc3nc-1n2C	101508925	OKXQFWAPPKTIRA-GOSISDBHSA-N	388.559	5.754	5	1	GKBF	
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C[C@H]1CCC[C@H]1C3	18270817	OATVWESWDXIQKP-GASCZTMLSA-N	392.495	5.542	5	1	GKBF	biogenic
Cc1cnc(-c2cnc(N[C@@H]3CCCC[C@H]3C)nc2-c2cccc([N+](=O)[O-])c2)o1	82163480	PNIRGPHRNWRJFB-FZKQIMNGSA-N	393.447	5.006	5	1	GKBF	
C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)c21	587032720	NQEXDXLGYZWCSP-GFCCVEGCSA-N	378.457	5.430	5	1	GKBF	
O=C1CSc2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2N1	587042717	DZHVEZUTHGACQI-UHFFFAOYSA-N	381.460	5.581	5	1	GKBF	
Cc1cnc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c([N+](=O)[O-])c1	587096930	FFJUYANSQKGDDK-UHFFFAOYSA-N	381.391	5.033	5	1	GKBF	
Fc1ccc(-c2ccsc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587164979	HDFXXNVYQCWUBZ-UHFFFAOYSA-N	394.474	7.404	5	1	GKBF	
Cc1nc(-c2ccccc2)sc1[C@@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1	13660316	ITTHWBQJEFCXIC-HXUWFJFHSA-N	379.441	5.067	5	3	GKBF	
COc1ccc2c(ccc3c2[nH]c2c4ccccc4nc(NCCCN(C)C)c32)c1	13440377	GDEUZHXVKFARAU-UHFFFAOYSA-N	398.510	5.395	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-c3ccccn3)c(-c3ccc(Br)cc3)[nH]c2c1	587644485	XDWOKXLCUUTNTI-UHFFFAOYSA-N	394.228	5.568	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3ccc(OC(F)(F)F)cc3[nH]2)ccc1Cl	587048795	YNXBMZHGSBHAMI-KXFIGUGUSA-N	383.713	5.194	5	1	GKBF	
CC(C)(C)Oc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c(N)cc1F	587136371	PDGHEMYIFGSFJT-UHFFFAOYSA-N	399.469	6.435	5	1	GKBF	
CC1CCN(CCc2c(-c3ccc(F)cc3)[nH]c3cc([N+](=O)[O-])ccc23)CC1	587646136	UNDHERIFDZTLHP-UHFFFAOYSA-N	381.451	5.157	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1F	587139409	JTWHDYOJSOFZDC-UHFFFAOYSA-N	394.111	5.603	5	1	GKBF	
O=C1C[C@@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587509371	RVNGHWXBBFUEKR-SFHVURJKSA-N	391.345	5.199	5	1	GKBF	
Cc1sc2c(c1C)CCN[C@@]2(c1ccccc1)[C@H](C)c1ccc([N+](=O)[O-])cc1	963031404	UBLWRTLQPFSDPM-WAIKUNEKSA-N	392.524	5.466	5	1	GKBF	
CC(C)c1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c(O)c(C(C)C)c1	586896483	MQMOXWCVXOSJAS-UHFFFAOYSA-N	396.494	6.279	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c1	587094601	DKXLQMIBVXPVGA-UHFFFAOYSA-N	375.228	5.176	5	1	GKBF	
COc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c(OC)c([N+](=O)[O-])c1	587261234	ZPLXAMCNZHSVNQ-UHFFFAOYSA-N	399.406	5.462	5	1	GKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2cc3cc([N+](=O)[O-])ccc3o2)N1	962963696	WXTQSKYYLCUCAD-FPTDNZKUSA-N	375.428	5.010	5	1	GKBF	
CC[C@@H](Oc1ccccc1Cl)c1nc2c3cccnc3c3ncccc3c2[nH]1	587061761	JURVEZBQJIUCMR-MRXNPFEDSA-N	388.858	5.843	5	1	GKBF	
COc1cc(C2(c3nc4c5ccccc5c5ccccc5c4[nH]3)CC2)ccc1C	587925526	AZSIYBWRMNFEKR-UHFFFAOYSA-N	378.475	6.266	5	1	GKBF	
Nc1ccc(-c2ccc3nc4ccc(-c5ccc(N)cc5)cc4[s+]c3c2)cc1	1857538169	GRGVOHQBYHDDAL-UHFFFAOYSA-N	380.496	6.229	5	1	GKBF	
CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C/C=C/CCCC[N+](=O)[O-])cc1OC2(C)C	27759989	UYRUXZWWAPSGQU-VRKMBTERSA-N	385.504	5.549	5	1	GKBF	
O=[N+]([O-])c1cn(CC[C@@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cn1	66259566	RVQZYUFZVYBHNE-QGZVFWFLSA-N	391.349	5.021	5	1	GKBF	
Cc1cnc(-c2cnc(N[C@@H]3CCCC[C@@H]3C)nc2-c2ccc([N+](=O)[O-])cc2)o1	82174184	MEUSKADXTPSKJR-SCLBCKFNSA-N	393.447	5.006	5	1	GKBF	
CCC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)cc1	586882093	SYHXCHSJRJOOCI-UHFFFAOYSA-N	388.265	5.588	5	1	GKBF	
O=[N+]([O-])c1cc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2cc1Cl	587074708	VUMBREHFLNOVGQ-INIZCTEOSA-N	391.258	5.115	5	1	GKBF	
Cc1cc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2cc1Cl	587271548	FIQHYPAHNJJZCS-UHFFFAOYSA-N	379.803	5.892	5	1	GKBF	
C[C@@H](SCc1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	586962847	IBTFNXAAPZHQJO-SNVBAGLBSA-N	392.278	5.228	5	1	GKBF	
CC[N+](C)(C)[C@@H]1C=C2C=C[C@H]3[C@@H](CC[C@]45CN(C)[C@@H](C)[C@@H]4CC[C@H]35)[C@@]2(C)CC1	261506600	GGXDVUAOXCBCBN-AMRGRTDNSA-N	383.644	5.120	5	1	GKBF	
CCc1c(-c2ccc(Cl)c(Br)c2)[nH]c2cccc([N+](=O)[O-])c12	587643910	KLGNYBXFHBLGKA-UHFFFAOYSA-N	379.641	5.721	5	1	GKBF	
CN(C)C(=O)Sc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1	1857549513	TUITZJCZIZBDEI-UHFFFAOYSA-N	375.449	5.387	5	1	GKBF	
CC1(C)CCC[C@]2(C)c3cc(O)c(OCc4cccc([N+](=O)[O-])c4)cc3CC[C@@H]12	28568352	KQZRFUZNMCITBZ-LADGPHEKSA-N	395.499	5.910	5	1	GKBF	
COc1cccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc3c2oc2ccccc23)c1	587363580	UOKNOAFLZMRMCD-UHFFFAOYSA-N	396.402	6.232	5	1	GKBF	
CCOc1cc2c(cc1Cl)nc(-c1cccc([N+](=O)[O-])c1)n2C1CCCC1	40408051	RHWALEZTJQLJAB-UHFFFAOYSA-N	385.851	5.779	5	1	GKBF	
Cc1cc2c(Br)ccc(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c2o1	587002750	CZDIUKOPMYHOFJ-UHFFFAOYSA-N	390.168	5.094	5	1	GKBF	
COc1ccc(NC(C)(C)c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	587200941	BWEYSQJMCFSMAQ-UHFFFAOYSA-N	383.455	5.015	5	1	GKBF	
Cn1c2nc3ccccc3c-2c(NCCc2c[nH]c3ccccc23)c2ccccc21	102995230	CWVOSMCJTCVSMC-UHFFFAOYSA-N	390.490	5.967	5	1	GKBF	
C[C@]12CC[C@@H]([N+]3(C)CCCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC[N+]2(C)C	6067780	CNIZXZLUTPTWET-GUDWGEGSSA-N	388.684	5.467	5	1	GKBF	
Cn1c2c3cc(Br)ccc3nc-2cc2cc(Br)ccc21	34097413	JXZJTCBXPUJTCV-UHFFFAOYSA-N	390.078	5.356	5	1	GKBF	
Cc1oc(-c2ccsc2)nc1Cc1nc2cc3nc4ccccc4nc3cc2[nH]1	587027644	YNWKIBJBVWRSBP-UHFFFAOYSA-N	397.463	5.275	5	1	GKBF	
CC[C@H](c1ccc(OC)c(OC)c1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587927779	UPDURNMARWTTHE-QGZVFWFLSA-N	396.490	6.428	5	1	GKBF	
CC(C)=CCOc1cc(O)c2c(=O)c3c(O)cc(OCC=C(C)C)cc3oc2c1	1772624130	SHIITOXAJQAURH-UHFFFAOYSA-N	396.439	5.047	5	1	GKBF	
O=[N+]([O-])c1cc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2cc1F	587150105	KHONBRXVSSZDEV-IBGZPJMESA-N	399.328	5.057	5	1	GKBF	
CC(=O)O[C@@H]1C(=O)N(c2cc3ccccc3c3ccccc23)[C@H]1c1ccccc1	29308762	JKOZJMBCFDUSKV-ZEQRLZLVSA-N	381.431	5.013	5	1	GKBF	
Cc1cc(C)c(Oc2cc(Nc3ccc([N+](=O)[O-])cc3)nc3ccnn23)c(C)c1	169310076	VPUYEONAKWXRTF-UHFFFAOYSA-N	389.415	5.099	5	1	GKBF	
CC(C)C[N@+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](c1ccccc1)C1CCCC1)C2	261515704	QREAXIHERSNOKA-XPICPDFBSA-N	384.584	5.300	5	1	GKBF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)c1	586882374	PKWCVLHNSAUVJW-UHFFFAOYSA-N	385.423	5.294	5	1	GKBF	
Clc1nc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc2ccccc12	587085674	ALLWXXGSBKQWNP-UHFFFAOYSA-N	379.850	6.738	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1F	587139594	LADDLGYEJCWVCK-UHFFFAOYSA-N	391.789	6.237	5	1	GKBF	
COc1cc2c3c(c1)O[C@](C)(c1ccc4cc5ccccc5cc4c1)[C@@H](C2)C3=O	587445455	JZDMRDUCGWAFPA-BKMJKUGQSA-N	380.443	5.664	5	1	GKBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1Oc1ccc2cc(Br)ccc2c1	587643917	KQOXTVIUIPPAQN-UHFFFAOYSA-N	397.228	6.093	5	1	GKBF	
CC(C)(c1ccc([N+](=O)[O-])cc1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587513374	RUMROUXKSWDOTQ-HSZRJFAPSA-N	379.456	5.175	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(C(F)(F)F)c(-c3ccc(Br)cc3)c12	587645335	QRYWTHBMFDMSPK-UHFFFAOYSA-N	385.139	5.524	5	1	GKBF	
O=[N+]([O-])C[C@H](c1cccs1)c1c(-c2ccccc2)[nH]c2ccc([N+](=O)[O-])cc12	1857588095	VYNNFJASZRPJTP-MRXNPFEDSA-N	393.424	5.213	5	1	GKBF	
CCN(CC)CCC[C@@H](C)Nc1c2c3ccccc3nc-2oc2ccccc12	95573670	QTXHXABSBIAYPG-QGZVFWFLSA-N	375.516	6.008	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)o1	587265124	NDHIWNNBFNEKEP-UHFFFAOYSA-N	391.280	5.556	5	1	GKBF	
Cc1cc(N(C)c2ccc3c(c2)c2cc([N+](=O)[O-])ccc2n3C)c2ccccc2n1	1857573999	ICUAXOAZZIAOQB-UHFFFAOYSA-N	396.450	5.864	5	1	GKBF	
COc1ccc(NC(C)(C)c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	587201543	RHURURAQSSWUGQ-UHFFFAOYSA-N	383.455	5.015	5	1	GKBF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ccc(Br)cc3[N+](=O)[O-])c2c1	587638983	MBCPUZIYMWDNKC-LLVKDONJSA-N	387.277	6.328	5	1	GKBF	
CC(C)(C)c1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cccc([N+](=O)[O-])c23)cc1	587645397	UEDSTQYLJJKAIK-UHFFFAOYSA-N	390.361	5.623	5	1	GKBF	
CCc1nc2ccccc2n1CCCCOc1cc(C)c(Cl)c([N+](=O)[O-])c1	473247774	HZEPVYFTPRSPMM-UHFFFAOYSA-N	387.867	5.328	5	1	GKBF	
O=Cc1cccc(-c2ccc(Cl)c(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c2)c1	587048442	BHSIIVJSGGLWSE-UHFFFAOYSA-N	377.787	5.271	5	1	GKBF	
O=C(c1ccccc1O)c1c(-c2ccc(Cl)cc2)[nH]c2cccc([N+](=O)[O-])c12	587645079	UOFBGJYCCMBRJQ-UHFFFAOYSA-N	392.798	5.333	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-c3cnccn3)c(-c3ccc(C(F)(F)F)cc3)[nH]c2c1	587646186	LEPYZNBTOIDBNM-UHFFFAOYSA-N	384.317	5.219	5	1	GKBF	
O=[N+]([O-])c1cc(-c2ccco2)ccc1C[C@H](O)c1ccc(-c2ccncc2)cc1	1857754443	MKIBQRUUYFLQDB-QFIPXVFZSA-N	386.407	5.193	5	1	GKBF	
CCCCNc1ncc(-c2nc(C)c(C)s2)c(-c2cccc([N+](=O)[O-])c2)n1	82163411	XVPHUORSHGFEFB-UHFFFAOYSA-N	383.477	5.004	5	1	GKBF	
COc1cccc(OC)c1/C=C/c1cc(=O)oc2c1ccc1c(OC)cccc12	1857570781	PUGVHWNKQCXYAI-ZHACJKMWSA-N	388.419	5.142	5	1	GKBF	
CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CCO	2356636593	NHPUPPMAMNMMMG-RUZDIDTESA-N	394.599	6.540	5	1	GKBF	
CCN(CC)CCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21	1625574	JOHIVKFLXIMAPU-UHFFFAOYSA-N	384.479	5.396	5	1	GKBF	
Nc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c(C(F)(F)F)c1	587095632	NTAQRIJBOXGIHC-UHFFFAOYSA-N	377.369	6.137	5	1	GKBF	
O=[N+]([O-])c1ccc2c(Oc3cccc4c(O)nccc34)c(-c3ccccc3)[nH]c2c1	587649663	WBVFYBOLDNKLEX-UHFFFAOYSA-N	397.390	5.789	5	1	GKBF	
O=C1c2cccnc2-c2nccc3c2c1nc1ccc(NCc2ccccc2)cc13	27203684	JPFZPGSRDXAQRE-UHFFFAOYSA-N	388.430	5.002	5	1	GKBF	
O=[N+]([O-])c1cc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2cc1Cl	587955304	HECSRBNTHLPZLK-INIZCTEOSA-N	377.831	5.499	5	1	GKBF	
Cc1cccc(C)c1NC(=O)c1nc2ccc([N+](=O)[O-])cc2nc1-c1ccccc1	206053369	CLXLFKZVZVRFEQ-UHFFFAOYSA-N	398.422	5.074	5	3	GKBF	
Cc1c2c(c3oc4c(C)c(=O)c(C)c5c-4c(c3c1O)O[C@H](C)[C@@H]5C)O[C@H](C)[C@H]2C	2356800987	QJDDQSZMWXCPGJ-NYHSCFHFSA-N	394.467	5.297	5	1	GKBF	
Cc1nc(-c2c[nH]cc2-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cs1	587021082	IZIBBESWTYDRPR-UHFFFAOYSA-N	382.452	5.086	5	1	GKBF	
Cc1cc(Br)c(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1F	587138146	XNRUSCKUSPNDJG-UHFFFAOYSA-N	384.592	5.002	5	1	GKBF	
COc1cccc(-c2c(C)c(CC[C@H](C)[N+](=O)[O-])nc3c2oc2ccccc23)c1	587362715	KTMVPLKNHCWXMQ-AWEZNQCLSA-N	390.439	5.563	5	1	GKBF	
Cc1c2ccn(COC(=O)c3ccccc3)cc2c(C)c2c1nc1ccccc12	377843330	RGSQHMHUXKAVOP-UHFFFAOYSA-N	380.447	5.774	5	1	GKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)c1cccc(Cl)c1	49722943	MUYIYYIMQMHGRZ-FQEVSTJZSA-N	398.821	5.814	5	1	GKBF	
c1ccc2c(c1)ccc1c3ccccc3c(NCCCCN3CCCCC3)cc21	64264541	AGHPKSJNZFUSGI-UHFFFAOYSA-N	382.551	6.824	5	1	GKBF	
C[C@H](c1ccc([N+](=O)[O-])cc1)n1cc(-c2ccc3oc4ccccc4c3c2)nn1	103237908	JYAQMLXUVXXVKS-CQSZACIVSA-N	384.395	5.362	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1ccc3ccccc3c1[N+](=O)[O-])CC2=O	587471166	OGCQZXWVTFLCMO-FQEVSTJZSA-N	377.396	5.113	5	1	GKBF	
O=C1C[C@]2(CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587513756	UKMHOMWKLGASCW-KOSHJBKYSA-N	391.467	5.220	5	1	GKBF	
CC[N+](C)(C)[C@H]1C=C2C=C[C@@H]3[C@H](CC[C@]45CN(C)[C@H](C)[C@H]4CC[C@@H]35)[C@@]2(C)CC1	118913571	GGXDVUAOXCBCBN-AUKJSKSSSA-N	383.644	5.120	5	1	GKBF	in-man
CSc1ccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1	587272163	ORCBCJWTQKERNJ-UHFFFAOYSA-N	377.425	5.652	5	1	GKBF	
O=C1C[C@H](c2nc3ccc(F)cc3c3ncccc23)Oc2c1ccc1c2CCCC1	587510928	ZFJWZCMNWBTFRB-JOCHJYFZSA-N	398.437	5.507	5	1	GKBF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	587510978	CTSNFAHPUHDUQI-VWLOTQADSA-N	397.430	5.363	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)([C@@H](C)Cc2ccccc2[N+](=O)[O-])N1	962945640	JGAYXQSPBDIJPY-XSSDXNQZSA-N	377.488	5.094	5	1	GKBF	
O=[N+]([O-])c1ccc2c(c1)[C@]1(c3ccc(F)cc3C[C@@H]3CCCN31)c1ccccc1-2	963114598	VVEPSJDONQYLCD-XDHUDOTRSA-N	386.426	5.027	5	1	GKBF	
O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)c1coc2ccc(Cl)cc12	587279135	WWFXIDIQBXVNQU-UHFFFAOYSA-N	397.770	5.397	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]c2c1	587643686	ILIHUVJNOHMDLV-UHFFFAOYSA-N	393.240	6.173	5	1	GKBF	
Cc1cc(Sc2ncc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl	40394177	ZAJBCCYRCQQDGN-UHFFFAOYSA-N	383.178	5.775	5	1	GKBF	
Cc1ccc2cc([C@H](O)C[C@H]3CCCCN3)c3ccc(C(F)(F)F)cc3c2c1	169339502	NSHGIJRPPTXPFS-VGOFRKELSA-N	387.445	5.886	5	1	GKBF	
CCc1cc(O)nc(SCc2nc3c4ccccc4c4ccccc4c3[nH]2)n1	586966513	GTAQYRCEWPHHNN-UHFFFAOYSA-N	386.480	5.220	5	1	GKBF	
CC[C@H](Oc1ccccc1Cl)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587062235	OSLRGCKHCYEDPU-FQEVSTJZSA-N	388.858	5.843	5	1	GKBF	
OC1(c2nc3c4ccccc4c4ccccc4c3[nH]2)CCC(C(F)(F)F)CC1	587126447	KHZDJAJDNNENHV-UHFFFAOYSA-N	384.401	5.809	5	1	GKBF	
CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4ccc(O)cc4oc23)O1	84758211	QBYSGRXGDUXAQT-QHCPKHFHSA-N	378.424	5.268	5	1	GKBF	
c1cc2ccc3cc4c(c5ccc(c1)c2c35)CCc1c-4nc2cccc3c2c1CC3	587215847	WBCKNGIFXZSTGP-UHFFFAOYSA-N	381.478	6.996	5	1	GKBF	
CC(C)(C)c1[nH]c2cccc([N+](=O)[O-])c2c1[C@@](O)(c1ccccc1)C(F)(F)F	587644841	CZJCWKJTRHHVOQ-IBGZPJMESA-N	392.377	5.172	5	1	GKBF	
CC(C)c1ccccc1Sc1c(O)cc(-c2ccc([N+](=O)[O-])cc2)oc1=O	36124565	ZBESENVODTUUFD-UHFFFAOYSA-N	383.425	5.195	5	1	GKBF	
COc1cc2c3c(c1)O[C@@H](c1ccc4ccc5cccc6ccc1c4c56)[C@@H](C2)C3=O	587447474	SEZPUULWFNDFCS-IDISGSTGSA-N	390.438	6.081	5	1	GKBF	
Cc1sc2c(c1C)CCN[C@]2(c1ccccc1)[C@@H](C)c1ccc([N+](=O)[O-])cc1	963031394	UBLWRTLQPFSDPM-HJPURHCSSA-N	392.524	5.466	5	1	GKBF	
O=c1c2cccc3c(Nc4c(F)cccc4F)ccc(c32)c2nc3ccccc3n12	96934436	LHAOXMBFDJUINK-UHFFFAOYSA-N	397.384	5.614	5	1	GKBF	
COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cc2ccccc2c2ccccc12	253634622	SOXPTPGDKHUPLJ-SDWYHPRLSA-N	383.491	5.032	5	1	GKBF	
O=[N+]([O-])c1cccc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c12	587015272	JNVGZZSVIWXUNH-UHFFFAOYSA-N	391.239	5.568	5	1	GKBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	587645794	DCNUFFGOTDJFRW-UHFFFAOYSA-N	397.740	5.309	5	1	GKBF	
COc1ccc2nc(C)c(Cc3c(C)[nH]c4cccc([N+](=O)[O-])c34)c(Cl)c2c1	587645022	HQRYBWOPVUKYQS-UHFFFAOYSA-N	395.846	5.494	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1cccc2cc3cccc(Cl)c3cc12	169336975	WPOPCZPTZAHLDC-XMMPIXPASA-N	383.963	6.582	5	1	GKBF	
O=C1C[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)Oc2c1ccc1c2CCCC1	587511257	FQWJULOUASKENL-DEOSSOPVSA-N	399.446	5.847	5	1	GKBF	
CC(C)(C)C(=O)Nc1ccc2cc3ccc(NC(=O)C(C)(C)C)cc3nc2c1	43070060	DADRLXIIGBRRPM-UHFFFAOYSA-N	377.488	5.357	5	1	GKBF	
CC(C)c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(O)c(C(C)C)c1	586896167	IVKKTOUDAOJWRL-UHFFFAOYSA-N	396.494	6.279	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2c1	587071722	PJBJSMKECTVTRP-UHFFFAOYSA-N	385.210	5.507	5	1	GKBF	
Cc1cc(Br)cc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc12	587264517	HGKFCXBWWUQSQT-UHFFFAOYSA-N	398.216	5.469	5	1	GKBF	
Fc1ccc2nc3n(Cc4ccccc4)c4ccc(C(F)(F)F)cc4nc-3c2c1	1772590935	ZSPISTHSXBLBPT-UHFFFAOYSA-N	395.359	5.896	5	1	GKBF	
Cc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])cnc4[nH]3)c(Cl)c2)cc1F	587146903	ADLMXYIHHGMMGP-UHFFFAOYSA-N	382.782	5.301	5	1	GKBF	
CC(C)COc1cccc(OCc2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587565733	JKCVSDPHUKYLMC-UHFFFAOYSA-N	398.466	5.273	5	1	GKBF	
COc1ccc2c3c(c4cc(OC)c(OC(C)C)cc4c2c1)C[C@@H]1CCCN1C3	28817913	RKKLRBKHRKEFBI-INIZCTEOSA-N	391.511	5.318	5	1	GKBF	
O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccc(F)c(F)c2)cc1	40933677	ZJERLYUQRDVJTG-UHFFFAOYSA-N	398.365	5.100	5	1	GKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1	49853593	WHDYNTOHHUJBCQ-HXUWFJFHSA-N	386.879	5.882	5	1	GKBF	
Cc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C(=O)c2cccc(F)c2)c(O)c1	587645800	KJOAYFKUROHRDF-UHFFFAOYSA-N	390.370	5.127	5	1	GKBF	
CC(C)Cc1ccc([C@@H](C)C(=O)n2c3ccccc3c(=O)c3ccccc32)cc1	95594106	IUAQWUQWTOFVEU-GOSISDBHSA-N	383.491	5.797	5	1	GKBF	
CC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1	5841684	LVANTWLBTIEHSX-HSZRJFAPSA-N	378.424	5.268	5	1	GKBF	endogenous,in-man
Cc1ccccc1-c1ccc(Cc2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1	587960265	XKOBJUPHWCCTIG-UHFFFAOYSA-N	377.831	5.691	5	1	GKBF	
Cc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1[N+](=O)[O-]	587098124	NPYZHUQPVUWEHS-UHFFFAOYSA-N	380.403	5.638	5	1	GKBF	
CC(C)=CCc1c(O)ccc2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4	13382494	SDKLJUCURHMDBQ-UHFFFAOYSA-N	378.424	5.050	5	1	GKBF	endogenous,in-man
CC(C)=CCc1ccc(O)c2oc3c4c(cc(O)c3c(=O)c12)OC(C)(C)C=C4	13412011	FKYXDRMARIULEK-UHFFFAOYSA-N	378.424	5.050	5	1	GKBF	biogenic,in-vitro
O=[N+]([O-])c1cc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2cc1Cl	587148317	AZMUIQYCIGZIHZ-IBGZPJMESA-N	396.809	5.465	5	1	GKBF	
CCCCCC(=O)OC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1	1625033	JZIYVSNJFQPXPR-UHFFFAOYSA-O	375.492	5.460	5	1	GKBF	
CCCc1c(-c2ccc(Br)cc2F)[nH]c2cccc([N+](=O)[O-])c12	587646167	WCEDACVNNVJPRY-UHFFFAOYSA-N	377.213	5.597	5	1	GKBF	
CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587927777	UPDURNMARWTTHE-KRWDZBQOSA-N	396.490	6.428	5	1	GKBF	
CCc1ccc(C(=O)CCc2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	587956685	KIMUHNPHOMJBKT-UHFFFAOYSA-N	380.451	5.037	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)([C@H](C)Cc2ccccc2[N+](=O)[O-])N1	962945641	JGAYXQSPBDIJPY-YAEBDLLGSA-N	377.488	5.094	5	1	GKBF	
CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CCO	2356636594	NHPUPPMAMNMMMG-VWLOTQADSA-N	394.599	6.540	5	1	GKBF	
O=C1CCCN1c1cc(-c2cc3ccccc3c3ccccc23)nc2ccccc12	95577230	SNNHEOAJZXIKCG-UHFFFAOYSA-N	388.470	6.335	5	1	GKBF	
O[C@H](C1=CCC=CN1)c1cc(-c2ccc(Cl)cc2)nc2c1ccc1ccccc12	103187852	QSBRSGQCVRPMID-VWLOTQADSA-N	398.893	6.133	5	1	GKBF	
COc1ccc([C@@H](c2ccccc2)c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1	587931732	DAHVWMLKVKZPLA-HXUWFJFHSA-N	393.830	5.313	5	1	GKBF	
COc1cc2cc3c4cc(-c5ccccc5)c(OC)cc4cc[n+]3cc2cc1OC	68247008	KFJZRZOBMRSZBC-UHFFFAOYSA-N	396.466	5.425	5	1	GKBF	
Clc1ccc(-n2cccc2)cc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	587052900	SAYJTVOHGJYBCW-UHFFFAOYSA-N	395.853	5.770	5	1	GKBF	
Cc1ccc2c(ccc3nc(-c4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)[nH]c32)n1	587272627	WVFLKVQWRVWZCP-UHFFFAOYSA-N	396.406	5.787	5	1	GKBF	
Clc1ccc(CC2(c3nc4c5ccccc5c5ccccc5c4[nH]3)CC2)cc1	587073762	MGAVEGDPPATEQN-UHFFFAOYSA-N	382.894	6.797	5	1	GKBF	
CC(C)(C)c1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C(=O)C(F)(F)F)cc1	587645506	XFBUSVPENKHJAU-UHFFFAOYSA-N	390.361	5.786	5	1	GKBF	
Cc1nc(-c2ccccc2)sc1[C@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1	13660319	ITTHWBQJEFCXIC-FQEVSTJZSA-N	379.441	5.067	5	3	GKBF	
Cc1cc2c3cc(Cl)ccc3[n+](C)c3c4cc(Cl)ccc4n(C)c(c1)c23	13472211	OBWVNJOXOYIZQN-UHFFFAOYSA-N	380.298	6.078	5	1	GKBF	
Cc1cccc(Oc2ccc(NC(=O)c3cc(Cl)ccc3O)cc2[N+](=O)[O-])c1	169339429	GCJXEMVKUVGLMC-UHFFFAOYSA-N	398.802	5.307	5	1	GKBF	
Cc1ccc(Nc2c3c(=O)nc(-c4ccccc4)nc-3n(C)c3ccccc23)cc1	40940641	ITNMUPMRJFTWOX-UHFFFAOYSA-N	392.462	5.152	5	1	GKBF	
Nc1ccccc1-c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	587250646	OMYXCUFLSPGGMO-UHFFFAOYSA-N	387.446	5.576	5	1	GKBF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CC1	963232322	RKTFPFAFWMHHEL-GYCJOSAFSA-N	389.499	5.386	5	1	GKBF	
CN(C)C(=O)Sc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1	1857556764	URGUMHJGAUMNNR-UHFFFAOYSA-N	375.449	5.387	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2ccccc2N(Cc2ccccc2)c2ccccc2)cc1	1857598652	VSNSCICIPXFTSB-UHFFFAOYSA-N	380.447	6.600	5	1	GKBF	
O=N[c-]1c2cc([N+](=O)[O-])ccc2c2cc(Cl)c(NC(=O)C(F)(F)F)cc21	169693826	SRUFWLGLCSQXEV-UHFFFAOYSA-N	384.677	5.172	5	1	GKBF	
CC[N+](CC)(CC)CCCCCCCCCCn1c(C)cc(=N)c2ccccc21	377605840	ZJEIORODHBMTRO-UHFFFAOYSA-N	398.659	6.426	5	1	GKBF	
Cc1cc2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2cc1[N+](=O)[O-]	587095007	MBTYIVPNBDRUNB-UHFFFAOYSA-N	389.255	5.484	5	1	GKBF	
CC(C)CCn1cc(CNc2c3ccccc3nc3c2oc2ccccc23)nn1	1772576581	HBVMHIRDALQNDO-UHFFFAOYSA-N	385.471	5.384	5	1	GKBF	
O=c1[nH]ccc2c3[nH]c(-c4c(Cl)cccc4Cl)nc3c3ccc(F)cc3c12	29135904	FYEWWZOKNWKHAV-UHFFFAOYSA-N	398.224	5.671	5	1	GKBF	
O=[N+]([O-])c1cc2c(O)c(-c3ccc(Cl)cc3Cl)c(O)nc2cc1Cl	36185248	WXSNDPZTZBSRBX-UHFFFAOYSA-N	385.590	5.181	5	1	GKBF	
CNc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1[N+](=O)[O-]	587097807	KTLSSSWITGCJRC-UHFFFAOYSA-N	395.418	5.372	5	1	GKBF	
Cc1c(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cccc1[N+](=O)[O-]	587099160	YCIZNSAQXAXIBR-UHFFFAOYSA-N	380.403	5.638	5	1	GKBF	
CCN(c1ccccc1C)c1c(Cc2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12	587647279	UKSFDRFGMUTVDS-UHFFFAOYSA-N	385.467	6.133	5	1	GKBF	
O=[N+]([O-])C[C@@H](c1cccs1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12	1857587487	GOVWTPAWLWSPHP-INIZCTEOSA-N	382.872	5.958	5	1	GKBF	
CSc1ccc([C@@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2c2ccccc2)cc1	49792441	SIGLHPOROPQLMI-QFIPXVFZSA-N	389.480	5.672	5	1	GKBF	
Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587627614	FLZNDKAYHIUNOL-UHFFFAOYSA-N	388.267	6.089	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2cc1F	587950020	OMRZSERSEIVXFZ-ZHACJKMWSA-N	375.359	5.573	5	1	GKBF	
C[C@H](CSc1ccc(F)cc1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587171605	PSOURCAJTXGWJF-CYBMUJFWSA-N	388.471	5.694	5	1	GKBF	
O=[N+]([O-])c1cccc(CCc2nc3ccc(Sc4ccccc4)cc3[nH]2)c1	587270895	WEEWANBGRFONPA-UHFFFAOYSA-N	375.453	5.408	5	1	GKBF	
O=C(c1cc(C(F)(F)F)cc(Cl)c1F)c1coc2cc([N+](=O)[O-])ccc12	587279773	ACKXMHWYMZILHM-UHFFFAOYSA-N	387.672	5.383	5	1	GKBF	
O=C(c1cccc2ccccc12)c1c(C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587644863	FAQAFTFXOJSFBZ-UHFFFAOYSA-N	384.313	5.479	5	1	GKBF	
CCc1ccc2c(c1)c(=O)c1ccccc1n2Cc1nc(-c2ccc(C)cc2)no1	653717934	YSMAFKPSHPYKFK-UHFFFAOYSA-N	395.462	5.124	5	1	GKBF	
O=[N+]([O-])c1cc2c(O)c(-c3ccc(-c4ccccc4)cc3)c(O)nc2cc1Cl	36185254	BXMYJTIFARIDOU-UHFFFAOYSA-N	392.798	5.542	5	1	GKBF	
O[C@H](C[C@H]1CCCCN1)c1cc(-c2ccccc2)nc2c1ccc1ccccc12	169333947	GGGKKTZMINZAGH-CJFMBICVSA-N	382.507	5.621	5	1	GKBF	
C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)c1ccc2ccc3cccc4ccc1c2c34	584905528	GEJQOLRONNVYHQ-KSFYIVLOSA-N	398.506	5.787	5	1	GKBF	in-vitro
O=c1oc2ccccc2c2nc3c(ccc4cc[nH]c43)c(-c3ccc(F)cc3)c12	1911578891	YCHWGUBZLWVIBG-UHFFFAOYSA-N	380.378	5.782	5	1	GKBF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587785104	LLUUUVGJAUDKMD-FCHUYYIVSA-N	392.458	5.813	5	1	GKBF	
O=c1oc2ccccc2c2nc(/C=C/c3ccccc3)cc(-c3ccccc3)c12	96931789	UCFJSCWBVQVUHS-FOCLMDBBSA-N	375.427	6.179	5	1	GKBF	
O=[N+]([O-])c1cccc2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c12	587049498	ARIUAWAEQUTVSY-UHFFFAOYSA-N	399.837	6.612	5	1	GKBF	
CC(C)(C)c1cc(C(=O)n2ccc3cc([N+](=O)[O-])ccc32)cc(C(C)(C)C)c1	40566200	NHXFKHVPVHSMSA-UHFFFAOYSA-N	378.472	5.833	5	1	GKBF	
Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587073872	NDNMGIUCGJIEDE-UHFFFAOYSA-N	398.249	6.420	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c3ccccc3c(C=O)c3ccccc13)O2	587403983	BVYLVOUAGGYCKG-HSZRJFAPSA-N	381.431	5.403	5	1	GKBF	
COc1cc2oc(-c3ccc(Cl)cc3)nc2c2oc3ccccc3c(=O)c12	1857751378	RWVDNUFNTFRAID-UHFFFAOYSA-N	377.783	5.416	5	1	GKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Cl)c1	49590006	JBHNSKHKWQLGNV-HXUWFJFHSA-N	398.821	5.814	5	1	GKBF	
Cc1ccc2oc3cc(O)c(-c4c(O)ccc5ccccc45)c(O)c3c(=O)c2c1	72178700	YMYBJGSMFTYQCF-UHFFFAOYSA-N	384.387	5.192	5	1	GKBF	
Cc1c2ccccc2c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc12	587522742	GUGBGEOTCPPCJU-AREMUKBSSA-N	392.498	6.887	5	1	GKBF	
O=C(c1ccc(Cl)cc1)c1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12	587644383	AFWIESGXVHPQLS-UHFFFAOYSA-N	376.799	5.628	5	1	GKBF	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)[C@@]1(C)NCCc2cccc(-c3ccccc3)c21	962661788	ANVBNECOCJPZGV-MZNJEOGPSA-N	388.467	5.090	5	1	GKBF	
CCOc1ccc2c(c1)O[C@H](c1cccc([N+](=O)[O-])c1)[C@@H](c1ccccc1)C2=O	49803048	QZMUBRYEMQHARZ-JTHBVZDNSA-N	389.407	5.094	5	1	GKBF	
CCOc1ccc2c(c1)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](c1ccccc1)C2=O	49808552	CTVDYDWTTXKQRB-GMAHTHKFSA-N	389.407	5.094	5	1	GKBF	
c1ccc2c(-c3nc4cnccn4c3NC3CCCCC3)c3ccccc3cc2c1	95561231	WZVUSUJVDVGRDS-UHFFFAOYSA-N	392.506	6.447	5	1	GKBF	
C[C@@H]1CCc2sc(-c3nc4c([N+](=O)[O-])cc(Br)cc4[nH]3)cc2C1	587033813	NKAYMCNMZFYAII-MRVPVSSYSA-N	392.278	5.087	5	1	GKBF	
O=c1oc2ccccc2c2nc3c(ccc4cc[nH]c43)c(-c3cccnc3Cl)c12	1911584710	LUGHJLASQLXKDG-UHFFFAOYSA-N	397.821	5.691	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(Cl)cc(F)c2[nH]1	586969488	TUXLPRWBUMIBQE-UHFFFAOYSA-N	379.844	5.679	5	1	GKBF	
Cc1cc2[nH]c(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)nc2cc1[N+](=O)[O-]	587072049	SIMMJNNQOSJKBW-UHFFFAOYSA-N	399.237	5.815	5	1	GKBF	
COc1cc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2cc1Cl	587272520	NRBBGUUZPWMCPP-UHFFFAOYSA-N	395.802	5.592	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)c12	587645822	DXSKKTKSKDYVIO-UHFFFAOYSA-N	375.133	6.069	5	1	GKBF	
COc1cc(/C=C/c2cc(=O)oc3c2ccc2c(OC)cccc23)cc(OC)c1	1857562613	FOMKBLGLVQKTIE-BQYQJAHWSA-N	388.419	5.142	5	1	GKBF	
Cc1nc(-c2ccccc2)sc1[C@]1(C)CC(c2ccc([N+](=O)[O-])cc2)=NO1	13660324	ZSJAOFCAOMEKPW-FQEVSTJZSA-N	379.441	5.067	5	3	GKBF	
CC(C)(C)c1ccc2nc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[nH]c2c1	587110201	VXNDRJKNVSIYHJ-UHFFFAOYSA-N	377.366	5.378	5	1	GKBF	
O=[N+]([O-])c1ccc(CCc2c(-c3ccccc3)[nH]c3cc([N+](=O)[O-])ccc23)cc1	587647448	IUTOTQXDCSXWIG-UHFFFAOYSA-N	387.395	5.437	5	1	GKBF	
COc1ccc2ccc3c([nH]c4c5ccccc5nc(NCCN(C)C)c34)c2c1	13440376	GOCZKPDHVLYWBI-UHFFFAOYSA-N	384.483	5.005	5	1	GKBF	
CC(C)=Cc1nc(Nc2cccc(Br)c2)c2cc([N+](=O)[O-])ccc2n1	45284383	DLZFVBQYOODCCC-UHFFFAOYSA-N	399.248	5.467	5	1	GKBF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(C)c([N+](=O)[O-])cc3[nH]2)cc1	586879550	KITBSIAPIMVYSQ-UHFFFAOYSA-N	387.395	5.120	5	1	GKBF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)CCc1ccc([N+](=O)[O-])cc1C3	587105143	QDNNYVKQEJJYSK-UHFFFAOYSA-N	392.414	5.044	5	1	GKBF	
CC(C)COc1cccc(OCc2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587565508	CKNTYUNZKJSIRP-UHFFFAOYSA-N	396.490	6.483	5	1	GKBF	
CC(C)CN1CCC(Nc2c3nc4ccccc4c-3n(C)c3ccccc23)CC1	169729274	DVTPZXDMPGADJJ-UHFFFAOYSA-N	386.543	5.364	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cc3cc([N+](=O)[O-])ccc3o2)N1	962963700	WXTQSKYYLCUCAD-JLCFBVMHSA-N	375.428	5.010	5	1	GKBF	
COc1cc([C@@H]2c3cccc([N+](=O)[O-])c3N[C@H](c3ccccc3)[C@H]2C)ccc1O	96913158	AJAGLRVBFITBBA-CUJSYCCXSA-N	390.439	5.244	5	1	GKBF	
COc1ccc2cc([C@@H](C)c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)ccc2c1	587934902	HXWKZGJXMRRXDI-LLVKDONJSA-N	381.819	5.438	5	1	GKBF	
O=[N+]([O-])c1ccc([C@H](c2c[nH]cc2-c2ccc(Cl)cc2)n2ccnc2)cc1	5974190	ZYDLLSCLUINMDN-HXUWFJFHSA-N	378.819	5.078	5	1	GKBF	
CC(C)C[N@@+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](c1ccccc1)C1CCCC1)C2	261515701	QREAXIHERSNOKA-GHIMHLSJSA-N	384.584	5.300	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1cccc2ccc3cccc(Cl)c3c12	169337254	BNWMABCVCACPOO-QFIPXVFZSA-N	383.963	6.582	5	1	GKBF	
Cc1cc2[nH]c(-c3sc(-c4ccc(Cl)cc4)nc3C)nc2cc1[N+](=O)[O-]	587011737	JUAQIGZVMQYYQC-UHFFFAOYSA-N	384.848	5.532	5	1	GKBF	
O=[N+]([O-])c1cc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2cc1Cl	587051457	SMOVVPQQDCTVOL-JGVFFNPUSA-N	382.634	5.702	5	1	GKBF	
COc1cc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2cc1Cl	587272269	QWESRGQNSWPADI-UHFFFAOYSA-N	395.802	5.592	5	1	GKBF	
CCN(CC)CCCNc1ncc(C)c2c1c1c3ccc(O)cc3ccc1n2C	29320006	AWGRZCGFKOAFLK-UHFFFAOYSA-N	390.531	5.038	5	1	GKBF	
O=[N+]([O-])c1ccc2c(C(F)(F)F)c(-c3ccc(Br)cc3)[nH]c2c1	587645987	HSQUOCXKFMGOTO-UHFFFAOYSA-N	385.139	5.524	5	1	GKBF	
C[C@@H](c1ccc([N+](=O)[O-])cc1)n1cc(-c2ccc3oc4ccccc4c3c2)nn1	103237905	JYAQMLXUVXXVKS-AWEZNQCLSA-N	384.395	5.362	5	1	GKBF	
O=[N+]([O-])c1cc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2cc1F	587150108	KHONBRXVSSZDEV-LJQANCHMSA-N	399.328	5.057	5	1	GKBF	
CCOC(=O)Cc1[nH]c2ccc([C@@H](C)CC)cc2c1-c1ccccc1[N+](=O)[O-]	587641902	ILOBIBNXAYJFQD-AWEZNQCLSA-N	380.444	5.362	5	1	GKBF	
O=[N+]([O-])c1ccc([C@@H]2CC(c3cccc(O)c3)=Nc3ccccc3S2)cc1	40428956	PMHZGFHYSMOEOV-NRFANRHFSA-N	376.437	5.658	5	1	GKBF	
CC(=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O)/C=C/C(=O)O	169307116	ZVKOASAVGLETCT-HMIWSZHRSA-N	380.484	5.722	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1ccnc2c1cnc1cc(Cl)ccc12	169337295	MEUHOUPVRCFLKR-NRFANRHFSA-N	385.939	5.372	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(Cl)c([N+](=O)[O-])c1)CC2=O	587458412	BCQWNOMUESLDGF-FQEVSTJZSA-N	389.835	5.177	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Br)cc3)c(-c3ccccc3)c12	587643457	FOQDWGACTUVNTE-UHFFFAOYSA-N	393.240	6.173	5	1	GKBF	
O=C(OCCCCCCCCn1ccc2cc([N+](=O)[O-])ccc21)c1cccnc1	13524828	NSDMNILWFJLDEN-UHFFFAOYSA-N	395.459	5.142	5	1	GKBF	
COc1ccc2oc3ccc(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C	169345094	NJZZLNWGJMKIPB-UHFFFAOYSA-N	382.500	5.838	5	1	GKBF	
Cc1cc(Br)cc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12	587048835	YXHJJTNTRXXPKI-HWKANZROSA-N	392.640	5.366	5	1	GKBF	
Cc1cc2[nH]c([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)nc2cc1[N+](=O)[O-]	587149987	JLSPCWJFMBEHTH-FQEVSTJZSA-N	395.365	5.226	5	1	GKBF	
Cc1nn(-c2ccccc2)c2ncc3c(Cl)c4cccc(Cl)c4nc3c12	28975805	ZUZNTJGFBYNVBR-UHFFFAOYSA-N	379.250	5.737	5	1	GKBF	
CC(C)(C)c1ccc(-c2cccc3cc(-c4ccc([N+](C)(C)C)cc4)ccc23)cc1	95598654	UEKNOANHLYZAFA-UHFFFAOYSA-N	394.582	7.668	5	1	GKBF	
CC(C)(C)c1cccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c12	587271786	IPVLDJYPSVMXQP-UHFFFAOYSA-N	387.439	6.228	5	1	GKBF	
c1ccc2c(c1)c1ccccc1c1[nH]c(COC34CC5CC(CC(C5)C3)C4)nc21	587951744	ZJDLLMTUVWOSBF-UHFFFAOYSA-N	382.507	6.355	5	1	GKBF	
Cc1ccc2c([C@@H](O)C[C@@H]3CCCCN3)cc3ccc(C(F)(F)F)cc3c2c1	169339192	KTTOEPYOSIQWAR-JTSKRJEESA-N	387.445	5.886	5	1	GKBF	
O=[N+]([O-])c1cnc2[nH]c(-c3cccc(CSc4cc(F)ccc4F)c3)nc2c1	587141610	XAUTZKPCRCUPFA-UHFFFAOYSA-N	398.394	5.104	5	1	GKBF	
C[C@]1(c2cccc(C(F)(F)F)c2[N+](=O)[O-])c2c(F)cccc2C[C@@H]2CCCN21	963094161	BNUWLCMTROLSID-DJJJIMSYSA-N	394.368	5.037	5	1	GKBF	
CCO[C@@H](C)c1nc(C)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)s1	587014525	MUUOEDUHTXNFBM-AWEZNQCLSA-N	387.508	6.399	5	1	GKBF	
O=C1c2ccccc2-c2cc(-c3cc(Cl)cc([N+](=O)[O-])c3)nc3cccc1c23	587103053	AKJJRXSQBRHECG-UHFFFAOYSA-N	386.794	5.675	5	1	GKBF	
COc1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1[N+](=O)[O-]	587105113	OWRCUHOYXJPMTI-UHFFFAOYSA-N	382.375	5.030	5	1	GKBF	
CC(C)c1[nH]c2cc(Cl)c(F)cc2c1NC(=O)c1ccc([N+](=O)[O-])cc1	587631163	IHKGTZLZNZRXQX-UHFFFAOYSA-N	375.787	5.244	5	1	GKBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)Oc1c(Cl)cc(Cl)cc1Cl	587644719	LHIRSRSOABCHGU-UHFFFAOYSA-N	399.617	5.564	5	1	GKBF	
O=[N+]([O-])c1cn(CC[C@H](Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cn1	66259567	RVQZYUFZVYBHNE-KRWDZBQOSA-N	391.349	5.021	5	1	GKBF	
Cc1ccc2c(c1)N[C@@H](c1ccccc1[N+](=O)[O-])[C@@H]1C(=O)CC(C)(C)CC1=N2	169722113	ZBVGUGZNTDDCOP-SFTDATJTSA-N	377.444	5.148	5	1	GKBF	
Cc1ccc2c(ccc3nc(-c4cc([N+](=O)[O-])ccc4SCC(C)C)[nH]c32)n1	586973665	QHBNIRSPNPIHOC-UHFFFAOYSA-N	392.484	5.743	5	1	GKBF	
c1ccc2c(c1)CCCC[C@H]2n1cc(-c2cc3ccccc3c3ccccc23)nn1	1857592119	KUJTYCBKRAGTPC-HHHXNRCGSA-N	389.502	6.567	5	1	GKBF	
O=[N+]([O-])c1cc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc2cc1F	587049587	BUJUPJCLXREBCC-UHFFFAOYSA-N	392.173	5.844	5	1	GKBF	
COC(=O)[C@@H](c1ccc2c(c1)OC(C)(C)O2)c1c2ccccc2nc2ccccc12	26818901	GTLRAUMURPBKNZ-QFIPXVFZSA-N	399.446	5.200	5	1	GKBF	
CC(C)=CCc1c(O)cc2oc3ccc4c(c3c(=O)c2c1O)C=CC(C)(C)O4	33922385	HPCMZEMPMMZZPL-UHFFFAOYSA-N	378.424	5.050	5	1	GKBF	biogenic
COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccccc2[N+](=O)[O-])cc1	587647442	INQMLENTFZFBPZ-UHFFFAOYSA-N	389.367	5.327	5	1	GKBF	
Cc1c2c(nc3c1cnc1ccc(Br)cc13)-c1c(N)cccc1C2	587208574	VEFGFOJQMZWTIA-UHFFFAOYSA-N	376.257	5.007	5	1	GKBF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587785106	LLUUUVGJAUDKMD-VXKWHMMOSA-N	392.458	5.813	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2csc(-c3cc(Cl)cc(Cl)c3Cl)n2)cc1	40379657	XWZCVFBBXPVLPX-UHFFFAOYSA-N	385.659	6.346	5	1	GKBF	
COc1ccc(C)cc1NCCCc1nc2c3cccnc3c3ncccc3c2[nH]1	587228511	DTXWEAKLGWEXAE-UHFFFAOYSA-N	397.482	5.021	5	1	GKBF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	587929802	LQWPCEACTLKNKX-MZNJEOGPSA-N	380.451	5.113	5	1	GKBF	
C[C@H](CSc1ccc(F)cc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587171293	LFHLLIXBVFVACC-CYBMUJFWSA-N	388.471	5.694	5	1	GKBF	
COc1cccc(NC(=O)c2c(-c3ccccc3)[nH]c3cccc([N+](=O)[O-])c23)c1	587647506	ZTNZGLBBYGROTI-UHFFFAOYSA-N	387.395	5.004	5	1	GKBF	
O=C1CCC(c2ccccc2)(c2nc3c4cccnc4c4ncccc4c3[nH]2)CC1	586877966	ZDOSIHHRIJDHAG-UHFFFAOYSA-N	392.462	5.089	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc5ccccc5cc4[nH]3)c2)cc1	587272490	ULTYJJKKAJIXTO-UHFFFAOYSA-N	381.391	6.084	5	1	GKBF	
CN(C)CCn1nc2c3ccccc3sc3c4c(cc1c32)OC(C)(C)C=C4	26576907	SPLYGGOJMPUNMH-UHFFFAOYSA-N	377.513	5.150	5	1	GKBF	
CC/N=c1/cc2oc3cc(Nc4ccccc4)c4ccccc4c3nc-2cc1C	29058999	YOCIUDUTHQIZAW-QOMWVZHYSA-N	379.463	6.058	5	1	GKBF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1cc4ccccc4c4ccccc14)CN32	100810295	SOXPTPGDKHUPLJ-DMNUKBFRSA-N	383.491	5.032	5	1	GKBF	
C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)NCCCC3)CC1	13817963	ONUDLXFZUHMOLF-UHFFFAOYSA-N	391.579	5.455	5	1	GKBF	
C[C@@H]1CCCCN1CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21	66075870	BOGQBTKTOYHFKZ-GOSISDBHSA-N	394.522	5.765	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cccc(C(F)(F)F)c4[nH]3)c2)cc1	587273347	RJYAJVQNMDTCMK-UHFFFAOYSA-N	399.328	5.949	5	1	GKBF	
CC(C)c1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cccc([N+](=O)[O-])c23)cc1	587645323	PTSKOKLFIFJMBG-UHFFFAOYSA-N	376.334	5.449	5	1	GKBF	
CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4cccc(O)c4oc23)O1	14858767	LVANTWLBTIEHSX-QHCPKHFHSA-N	378.424	5.268	5	1	GKBF	endogenous,in-man
Oc1ccc(C2(c3nc4c5ccccc5c5ccccc5c4[nH]3)CCOCC2)cc1	586913231	KBESNWJUWOMCNC-UHFFFAOYSA-N	394.474	5.671	5	1	GKBF	
CC[C@H](Oc1ccccc1Cl)c1nc2c3cccnc3c3ncccc3c2[nH]1	587061760	JURVEZBQJIUCMR-INIZCTEOSA-N	388.858	5.843	5	1	GKBF	
CC[C@H](C)n1cc(Cl)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)n1	587080571	WMQLBIZXBYQFOX-NSHDSACASA-N	376.851	5.147	5	1	GKBF	
Cc1cc2[nH]c(-c3cc(Cl)c(Br)cc3F)nc2cc1[N+](=O)[O-]	587137723	ICQGFYVNJCYFFT-UHFFFAOYSA-N	384.592	5.002	5	1	GKBF	
c1ccc2c(NCc3cn(C4CCCC4)nn3)c3oc4ccccc4c3nc2c1	1772623755	VQKDQFCSEMMWHA-UHFFFAOYSA-N	383.455	5.453	5	1	GKBF	
Cc1cc(Br)c2[nH]c(-c3cc(Cl)cc([N+](=O)[O-])c3F)nc2c1	587139880	RGCJCJNWCYARPO-UHFFFAOYSA-N	384.592	5.002	5	1	GKBF	
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3cc(O)ccc3c(=O)c2c1O	15252157	HHHZYUKPVCUMDR-UHFFFAOYSA-N	380.440	5.080	5	1	GKBF	endogenous,in-man
CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccc([N+](=O)[O-])cc2)c1	205341308	NWNMTDOFLNABGV-UHFFFAOYSA-N	397.475	5.128	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1	587094836	IZBIWNZPTCYHHX-UHFFFAOYSA-N	375.228	5.176	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c2cc1Cl	587125869	USOQVKVHPCXJIF-UTCJRWHESA-N	399.781	5.907	5	1	GKBF	
CC1(C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc([N+](=O)[O-])ccc21	587511430	GOQRXUBGWUZBKS-HSZRJFAPSA-N	377.440	5.016	5	1	GKBF	
O=[N+]([O-])c1cc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2cc1Cl	587084042	SNXVLUGGZFHCOD-UHFFFAOYSA-N	385.210	5.507	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)s2)o1	103276034	VWPUFPLPRWDWTO-UHFFFAOYSA-N	388.257	5.305	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1c(C)cnc2c1ccc1cccc(Cl)c12	169330169	LTQRCGVBAXIXPS-OAQYLSRUSA-N	398.978	6.285	5	1	GKBF	
COc1cccc(-c2ccc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c(Cl)c2)c1	587052594	XFYMNWJQSFNJRX-UHFFFAOYSA-N	379.803	5.467	5	1	GKBF	
O=[N+]([O-])c1ccc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)c([N+](=O)[O-])c1	587264917	QDPWODMFVFMIOF-UHFFFAOYSA-N	398.378	5.277	5	1	GKBF	
CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)c1coc2cc([N+](=O)[O-])ccc12	587279862	DZQOOKSKNLRPAF-UHFFFAOYSA-N	394.210	5.688	5	1	GKBF	
CCOC(=O)Cc1[nH]c2ccc([C@H](C)CC)cc2c1-c1ccccc1[N+](=O)[O-]	587641903	ILOBIBNXAYJFQD-CQSZACIVSA-N	380.444	5.362	5	1	GKBF	
COc1cc2cnc3c4cc(OCc5ccccc5)ccc4ccc3c2cc1OC	1629546	HVWZGTCNNAXXNY-UHFFFAOYSA-N	395.458	6.137	5	1	GKBF	
Cc1cc2[nH]c(Cc3ccc(-c4ccccc4Cl)cc3)nc2cc1[N+](=O)[O-]	587063076	NGKIJAHKRMGATC-UHFFFAOYSA-N	377.831	5.691	5	1	GKBF	
Cc1ccc2oc3nc(C)c(-c4cc5c6c(cccc6n4)CC5)cc3c(=O)c2c1	587213711	ZLCSBOPFVGNFQO-UHFFFAOYSA-N	378.431	5.272	5	1	GKBF	
CC(C)C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](c1ccccc1)C1CCCC1)C2	100367404	QREAXIHERSNOKA-BIUNDPQUSA-N	384.584	5.300	5	1	GKBF	in-man
CC(=C/C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(C)/C=C/C(=O)O)/C=C/C(=O)O	195430613	ZVKOASAVGLETCT-LSGQTGKLSA-N	380.484	5.722	5	1	GKBF	
COc1ccc(C[C@@H](C)c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1OC	587927884	YRGLRPDRDBYRGY-CQSZACIVSA-N	398.466	5.023	5	1	GKBF	
CCc1ccc(-c2nc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)cs2)cc1	587015253	ITTNGSOFPJMVPS-UHFFFAOYSA-N	384.848	5.477	5	1	GKBF	
COc1cc(O)cc(-c2cccc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c2)c1	587930671	FLMTZRVCLZMEFV-UHFFFAOYSA-N	395.802	5.173	5	1	GKBF	
O=[N+]([O-])c1cnc2[nH]c(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)nc2c1	587048068	PQSXEIXMLZFDNU-UHFFFAOYSA-N	385.210	5.507	5	1	GKBF	
O=[N+]([O-])C[C@H](c1ccccc1F)c1c(-c2ccccc2)[nH]c2c(F)cccc12	1857570979	NMKQUXIRXOZOAL-QGZVFWFLSA-N	378.378	5.522	5	1	GKBF	
CCN(CC)CCC[C@H](C)Nc1c2nc3ccccc3c-2n(C)c2ccccc12	169729277	CGZARVWSENFKRN-SFHVURJKSA-N	388.559	5.754	5	1	GKBF	
Cc1ccc(C(=O)C[C@H](Nc2cccc([N+](=O)[O-])c2)c2cccc(F)c2)cc1	49803830	RVMQWZWBBBUEFH-NRFANRHFSA-N	378.403	5.469	5	1	GKBF	
CCCCNc1ncc(-c2nc(C)c(C)s2)c(-c2ccc([N+](=O)[O-])cc2)n1	82174036	LZJAFLXBZOCWNG-UHFFFAOYSA-N	383.477	5.004	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(F)cc(Cl)cc4[nH]3)cc2)cc1	587271927	LMQMFWQSSGWKES-UHFFFAOYSA-N	383.766	5.723	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2=O	587473431	UTZYDOAEHYRHPI-OAQYLSRUSA-N	393.395	5.219	5	1	GKBF	
O=C1C[C@H](c2ccccc2-c2cccc([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587510459	ANDRQXPZQIFELB-XMMPIXPASA-N	399.446	5.847	5	1	GKBF	
O=C(O)CCCCCCCCCCCCc1nc2cccc([N+](=O)[O-])c2[nH]1	587957730	RPDGTOUUKFEVCW-UHFFFAOYSA-N	375.469	5.389	5	1	GKBF	
COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(Cl)c(O)c1C	14491213	UMRDFAWGXONLRR-BKCCTOCRSA-N	382.887	5.877	5	1	GKBF	
CC(C)=CCc1ccc(O)c2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4	14613747	PRFQXBVHCYUCLS-UHFFFAOYSA-N	378.424	5.050	5	1	GKBF	biogenic,in-vitro
Cc1cc2nc(-c3cc(Br)cc([N+](=O)[O-])c3C)[nH]c2cc1Cl	586980437	ZELBFGKSDWSSCM-UHFFFAOYSA-N	380.629	5.171	5	1	GKBF	
Clc1cccc(-c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)n[nH]2)c1	587068278	OSNWERSNRNVAIA-UHFFFAOYSA-N	394.865	6.580	5	1	GKBF	
Clc1ccc(C2(c3nc4cc5nc6ccccc6nc5cc4[nH]3)CCC2)cc1	587074505	WJOCDIOSMMCTAS-UHFFFAOYSA-N	384.870	5.783	5	1	GKBF	
C[C@@H](c1nc2cc3nc4ccccc4nc3cc2[nH]1)c1ccccc1C(F)(F)F	587097045	GXMLUGYUUPUTOA-GFCCVEGCSA-N	392.384	5.830	5	1	GKBF	
Cc1cc(Cl)cc(Cl)c1OCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587280184	MWDRVAXLMAMHQR-UHFFFAOYSA-N	380.183	5.218	5	1	GKBF	
Fc1ccc(Nc2nc3c(-c4nc[nH]n4)cccc3c3cnccc23)c(Cl)c1	73160838	KJZOQUBRACKVFA-UHFFFAOYSA-N	390.809	5.104	5	1	GKBF	
Cc1cc2nc(-c3ccc(F)cc3-c3ccc(C=O)cc3)[nH]c2cc1[N+](=O)[O-]	587157607	BTTULHLTRYTZHA-UHFFFAOYSA-N	375.359	5.065	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3c(OC(F)(F)F)cccc3[nH]2)o1	587266166	WGAANAVQBFQGRM-UHFFFAOYSA-N	389.289	5.297	5	1	GKBF	
O=[N+]([O-])c1ccc2c(Nc3cccc(C(F)(F)F)c3)c(-c3ccccc3)[nH]c2c1	587646121	KHXDWQNLVFQHDR-UHFFFAOYSA-N	397.356	6.506	5	1	GKBF	
O=C(Nc1sc(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])o1	35271769	MWUFDCQCYFFFFR-UHFFFAOYSA-N	391.408	5.231	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1cc2ccccc2c2cc(Cl)ccc12	169339599	SOOUVKVXDCBANP-DEOSSOPVSA-N	383.963	6.582	5	1	GKBF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587069308	HXAOWRZKLNIJOI-SECBINFHSA-N	378.215	5.154	5	1	GKBF	
Cc1nc2c(C)ccc3c2c(c1Cc1ccccc1[N+](=O)[O-])-c1ccccc1C3=O	587097000	GFENPLHUISWVON-UHFFFAOYSA-N	394.430	5.562	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Br)cc3)c(C(F)(F)F)c12	587646352	PPXWNFOJTSNRER-UHFFFAOYSA-N	385.139	5.524	5	1	GKBF	
CC(C)c1cc2oc3cc(=O)c4cc(C=O)cc5oc6cc(=O)c(c1)c2c6c3c54	146029654	RZPLORANFNWOKU-UHFFFAOYSA-N	382.371	5.171	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)([C@H](C)c2ccc([N+](=O)[O-])c(Cl)c2)N1	962961524	XNXQYKMXNZDNCY-DZKLMBRESA-N	397.906	5.673	5	1	GKBF	
CCc1cnc(-c2cnc(NC3CCCC3)nc2-c2cccc([N+](=O)[O-])c2)s1	82163438	YVVKDVWKJGXMEG-UHFFFAOYSA-N	395.488	5.092	5	1	GKBF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)c1	587241615	ZIDDKIKHJVWKJP-UHFFFAOYSA-N	387.443	5.389	5	1	GKBF	
c1ccc(C[C@H](c2ccccc2)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587954939	FFOCJAASMWKRPK-AREMUKBSSA-N	398.509	7.244	5	1	GKBF	
Brc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	219212844	ROIFAXSCIBHRLO-UHFFFAOYSA-N	375.229	5.089	5	1	GKBF	
Cc1ccc(-c2nn(C)cc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	1772621965	HAKBYTQURLDQDU-UHFFFAOYSA-N	390.450	5.035	5	1	GKBF	
CC1(C)C=Cc2cc3c(=O)c4ccc5c(c4oc3c(O)c2O1)OC(C)(C)C=C5	238746972	DQRASXJVUGKWKG-UHFFFAOYSA-N	376.408	5.020	5	1	GKBF	
Cc1ccc2c3c(cc(-c4cccc([N+](=O)[O-])c4F)nc13)-c1ccccc1C2=O	586997507	YRPKHSJNTIMARD-UHFFFAOYSA-N	384.366	5.469	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(Cl)cc3[nH]2)cc([N+](=O)[O-])c1	587135821	PHJFWXDRPBUIAQ-UHFFFAOYSA-N	381.794	5.906	5	1	GKBF	
COc1ccc(C[C@H](C)c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1OC	587927881	YRGLRPDRDBYRGY-AWEZNQCLSA-N	398.466	5.023	5	1	GKBF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1c2ccccc2nc2ccc(C)cc12	963607191	JOUQDCZVUDIQQM-AKJBCIBTSA-N	398.506	5.337	5	1	GKBF	
CN(C)CCNc1cc(-c2cccc3c2ccc2ccccc23)nc2ccccc12	27315323	POGPGKKHGJMVEJ-UHFFFAOYSA-N	391.518	6.182	5	1	GKBF	
C[N+](C)(C/C1=C\CCCCCC1)Cc1ccc(I)cc1	169291626	ZYTGXTVTAKFJQV-PXNMLYILSA-N	384.325	5.148	5	1	GKBF	
CC[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC(=O)c2ccc3c(c2O1)CCCC3	587512913	PRCZUCUBTZLWRZ-QHCPKHFHSA-N	390.439	5.226	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(Cc2ccc(Cl)cc2[N+](=O)[O-])N1	962955015	XQNHZCFGZHWPGM-VFNWGFHPSA-N	383.879	5.112	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2nc(-c3n[nH]c(=S)o3)cc3c2[nH]c2ccccc23)cc1	40847077	XLSWLKODDBVGDY-UHFFFAOYSA-N	389.396	5.004	5	1	GKBF	
O=[N+]([O-])c1ccc(Nc2cc(O)n(-c3c(Cl)cc(Cl)cc3Cl)n2)cc1	111871219	IEBMONBOLZSCDK-UHFFFAOYSA-N	399.621	5.190	5	1	GKBF	
CC[C@H](C)c1ccc2[nH]c(C)c(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2c1	587642808	WBPXDWVBHPFWPE-NSHDSACASA-N	376.378	6.584	5	1	GKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cccc([N+](=O)[O-])c1	587859793	IXMLXSUCIQGZLU-UHFFFAOYSA-N	378.215	5.153	5	1	GKBF	
CO[C@@]1(c2ccc([N+](=O)[O-])cc2)C=CC(C2CCCCC2)(C2CCCCC2)OC1	103214287	NVSYKAUHDZCIOV-QHCPKHFHSA-N	399.531	5.922	5	1	GKBF	
Cc1cc([N+](=O)[O-])ccc1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587097458	IGVSNYTVCGJMEF-UHFFFAOYSA-N	380.403	5.638	5	1	GKBF	
C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)N(CC1CCCCC1)c1ccsc1)C2	101152186	SCCICKWCGZZTCM-PMOLBWCYSA-N	377.574	5.041	5	1	GKBF	
CNC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12	169337980	IAJPLRKFEUZILL-QGZVFWFLSA-N	387.323	5.283	5	1	GKBF	
C[C@]1(c2ccc3c(ccc4ccccc43)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587527034	YEPRONAXMDXBGD-MUUNZHRXSA-N	392.498	6.752	5	1	GKBF	
O=[N+]([O-])c1ccc(CCc2c(-c3ccccc3)[nH]c3ccc(F)c(Cl)c23)cc1	587630924	FFMQHJNBXSCDLC-UHFFFAOYSA-N	394.833	6.321	5	1	GKBF	
COC(=O)c1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccc(Cl)cc2)c[nH]1	587644437	CSLCCTOGBZPGGV-UHFFFAOYSA-N	395.802	5.178	5	1	GKBF	
O=[N+]([O-])c1ccc2c(c1)[C@@]1(c3ccc(F)cc3C[C@@H]3CCCN31)c1ccccc1-2	963114590	VVEPSJDONQYLCD-BXKMTCNYSA-N	386.426	5.027	5	1	GKBF	
Cc1c2c(c3oc4cc(=O)c(C)c5c-4c(c3c1O)O[C@H](C)[C@@H]5C)CO[C@@H](C)[C@@H]2C	2356339302	IMRZYAHXIQTVBH-TXFQPVFDSA-N	394.467	5.127	5	1	GKBF	
N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2c3ccccc3c3ccccc3c2[nH]1	587174242	HUSSZCOQATWLRR-NRFANRHFSA-N	394.453	5.732	5	1	GKBF	
O=[N+]([O-])c1ccc([C@@H]2CCCC[C@]23c2ccc(F)cc2C[C@H]2CCCN23)cc1	963111144	WHLLFGPQNZLQLX-FUPPJEDESA-N	380.463	5.308	5	1	GKBF	
Cc1ccc(O)c(C(=O)c2c(-c3cccc(F)c3)[nH]c3cc([N+](=O)[O-])ccc23)c1	587645889	NQCCZECUWIXNSV-UHFFFAOYSA-N	390.370	5.127	5	1	GKBF	
CC[C@H](CC[C@@H](C)[C@@]1(C)CCc2c1ccc1c2ccc2cc(C)ccc21)C(C)C	2356453158	PONYOPSWHYCRKW-IEOSBIPESA-N	386.623	8.604	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(F)c(F)c(F)c4[nH]3)c2)cc1	587272619	OQLQLJWXHACXPU-UHFFFAOYSA-N	385.301	5.348	5	1	GKBF	
O=c1c(-c2ccccc2)nc2c(Cl)c3ncccc3cc2n1Cc1ccccc1	653778058	KZBYVIGTJHSLQU-UHFFFAOYSA-N	397.865	5.313	5	1	GKBF	
Cc1cnc(Cl)c2[nH]c(-c3cc([N+](=O)[O-])ccc3SCC(C)C)nc12	586969496	TYCAQSWAKNWADM-UHFFFAOYSA-N	376.869	5.243	5	1	GKBF	
C[C@@]1(c2nc3c4ccccc4c4ccccc4c3[nH]2)C=C(c2ccccc2F)NO1	587156417	NHCQIYGVIYMQBE-VWLOTQADSA-N	395.437	5.800	5	1	GKBF	
CCOc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2-c2ccc(Cl)cc2)cc1	587645147	XJPNRKDUJQIZQQ-UHFFFAOYSA-N	392.842	6.462	5	1	GKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CC1	963232317	RKTFPFAFWMHHEL-FYSMJZIKSA-N	389.499	5.386	5	1	GKBF	
Cc1nc(N[C@@H](C)c2cccc([N+](=O)[O-])c2)cc(-c2ccc3occ(C)c3c2)n1	205843543	NSULWQSDABBYLB-AWEZNQCLSA-N	388.427	5.588	5	1	GKBF	
Cc1cc2c(Br)ccc(-c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c2o1	587004664	YCMMVVPBBRTHIE-UHFFFAOYSA-N	386.205	5.264	5	1	GKBF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3ccc(Oc4ccccc4)cc3[nH]2)c1	587262452	UGLUUQPNGMPYCI-UHFFFAOYSA-N	389.411	5.193	5	1	GKBF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	587871000	NEKWHTNOGQWZJU-UHFFFAOYSA-N	395.312	5.004	5	1	GKBF	
CCN(CC)CCNc1ccc(CSC)c2sc3ccccc3c(=O)c12	3806472	ZUSNBRXJEIEXPH-UHFFFAOYSA-N	386.586	5.031	5	1	GKBF	
Cc1[nH]c2ccccc2c1[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl	84690078	ACNLXCIXYZWHOW-JOCHJYFZSA-N	391.858	6.239	5	1	GKBF	
NC[C@@H](Cc1ccc(Cl)cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587069225	GBECLLLSBZKMKN-MRXNPFEDSA-N	385.898	5.808	5	1	GKBF	
O=[N+]([O-])C[C@H](c1ccc(F)cc1)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12	1857578535	WYUBIKKWGGXYPV-LJQANCHMSA-N	396.368	5.661	5	1	GKBF	
O=[N+]([O-])c1ccc(N2CCCC2)c(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1	587270332	VIHTUAWZAOZQQV-UHFFFAOYSA-N	377.231	5.045	5	1	GKBF	
O=[N+]([O-])c1cc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2cc1Cl	587949685	XWZKNIAGSOPELR-UHFFFAOYSA-N	379.803	5.508	5	1	GKBF	
Nc1cc(CO)cc(Nc2nc3ccc(Cl)cc3c3[nH]c4ccccc4c23)c1	12948091	YYQXBRXZEBQLIW-UHFFFAOYSA-N	388.858	5.341	5	1	GKBF	
Cc1ncc([N+](=O)[O-])n1CCS[C@H](c1ccccc1)c1cccc(Cl)c1	28460936	TVBQEANAFBXKLJ-LJQANCHMSA-N	387.892	5.276	5	1	GKBF	
O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2c(CN3CCCCC3)cc(Cl)cc12	103175575	HRNVDCFDVUZRAR-UHFFFAOYSA-N	398.846	5.008	5	1	GKBF	
CCCN(CCC)C[C@@H](O)c1cc2cc(Cl)ccc2c2cc(Cl)ccc12	169337834	NBVWGFHPGIGNGH-JOCHJYFZSA-N	390.354	6.455	5	1	GKBF	
O=[N+]([O-])c1cnc(NCc2cccs2)nc1Nc1ccc(Cl)c(Cl)c1	64475281	KYIJTCFHHQTCQC-UHFFFAOYSA-N	396.259	5.109	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2csc(N3COc4ccc5ccccc5c4C3)n2)cc1	1857652806	IQSFDNQLPQPOIW-UHFFFAOYSA-N	389.436	5.228	5	1	GKBF	
CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)CCCO	2356603501	IXMBIKPYQQTHKK-VWLOTQADSA-N	396.615	6.764	5	1	GKBF	
COc1cc2cc(C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC	13818035	FEUIMOLNAYWYJX-UHFFFAOYSA-N	394.560	5.743	5	1	GKBF	
FC(F)(F)c1ccccc1Cc1nc2c3cccnc3c3ncccc3c2[nH]1	587107040	HNTABFDSGSGPIN-UHFFFAOYSA-N	378.357	5.269	5	1	GKBF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)c1	586878205	DTLIEMOFBLAOMM-UHFFFAOYSA-N	389.386	5.125	5	1	GKBF	
C[C@H](Oc1ccc(F)c(F)c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587148505	BEZRCSZPDWWEBD-NSHDSACASA-N	376.366	5.078	5	1	GKBF	
CSc1cccc(N=c2[nH]c(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)c1	473087432	JTODOMLHGWVVQJ-UHFFFAOYSA-N	377.878	5.259	5	1	GKBF	
O=C1c2ccccc2-c2cc(-c3cc([N+](=O)[O-])ccc3Cl)nc3cccc1c23	587104559	UCAXKUUXWNAWRI-UHFFFAOYSA-N	386.794	5.675	5	1	GKBF	
N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587270990	VHRSKEFSSBRAAC-FQEVSTJZSA-N	382.423	5.020	5	1	GKBF	
CC(C)(C)c1ccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2n1	587272609	WMTVAOXWWHKNSU-UHFFFAOYSA-N	388.427	5.623	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2cc1F	587950018	OMRZSERSEIVXFZ-KHPPLWFESA-N	375.359	5.573	5	1	GKBF	
COc1ccc2nc3ccc(COC(=O)c4ccccc4)cc3c(Cl)c2c1	58534575	JNNAWOGUHFKQTR-UHFFFAOYSA-N	377.827	5.407	5	1	GKBF	
CCCCNc1c2c3ccc(Sc4ccc(N)cc4)c4cccc(c-2nc1=O)c43	95598224	SGWMAESMAPTEEP-UHFFFAOYSA-N	399.519	5.674	5	1	GKBF	
Cc1cc2[nH]c(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)nc2cc1[N+](=O)[O-]	587047746	LZBCHMYDHYNDRI-UHFFFAOYSA-N	398.249	6.420	5	1	GKBF	
O=C1c2ccccc2-c2cc(-c3cc4cc([N+](=O)[O-])ccc4o3)nc3cccc1c23	587105205	SNBHCIFAUFPBOD-UHFFFAOYSA-N	392.370	5.768	5	1	GKBF	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280174	MMEUIWZQNGKKMX-OAHLLOKOSA-N	394.210	5.688	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1c3ccccc3cc3ccccc13)CC2=O	587479284	HRDGYRWMWRBDCW-XMMPIXPASA-N	382.459	6.358	5	1	GKBF	
CCc1cc2c3nc4cc(OCc5ccccc5)ccc4c-3ccn2nc1CC	377464069	BEVITEHVLMNRFC-UHFFFAOYSA-N	381.479	5.691	5	1	GKBF	
O=C(CCCc1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccc(Cl)cn1	587080901	HCXGHOCSQRMMCD-UHFFFAOYSA-N	399.881	6.123	5	1	GKBF	
O=[N+]([O-])c1cc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2cc1Cl	587145937	WFPGDIZNSORLKZ-UHFFFAOYSA-N	381.794	5.521	5	1	GKBF	
COc1cc2c3c(c4ccc(OC(C)C)cc4c2cc1OC)CN1CCC[C@@H]1C3	28817917	IFGOTDRVPIDXQU-MRXNPFEDSA-N	391.511	5.318	5	1	GKBF	
COc1cc2c3c(cc4ccccc4c3c1OC)N(CCc1ccccc1)C2=O	40823012	VEEKPRMQNBUOSG-UHFFFAOYSA-N	383.447	5.213	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o1)O2	587372713	AHLDVUQVIZBQSG-IBGZPJMESA-N	398.802	5.105	5	1	GKBF	
CCCCNCCCOc1ccc2c(=O)c3c(Cl)c(Cl)ccc3[nH]c2c1	1857601496	FNSHLXHVRWJKRK-UHFFFAOYSA-N	393.314	5.147	5	1	GKBF	
c1ccc(Oc2ccc(-c3nc4ccccc4c4c3[nH]c3ccccc34)cc2)cc1	299858038	GBLVFECPYJBMOA-UHFFFAOYSA-N	386.454	7.329	5	1	GKBF	
CN(C(=N)Nc1cccc2cc3ccccc3cc12)c1cccc2ccccc12	13733878	IZEUFSOAAACXPC-UHFFFAOYSA-N	375.475	6.629	5	1	GKBF	
COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3cnc4ccccc4c23)cc1	1772582134	PZOULOQRBHSHNZ-UHFFFAOYSA-N	396.877	6.779	5	1	GKBF	
O=c1[nH]c2ccc(CCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12	40420803	WIWNWYBDOLZLDF-UHFFFAOYSA-N	380.491	5.013	5	1	GKBF	
Cc1cc(N(C)c2ccc3c(c2)c2ccccc2n3C)c2cc([N+](=O)[O-])ccc2n1	1857565959	UVUPRWLRUVHWLO-UHFFFAOYSA-N	396.450	5.864	5	1	GKBF	
C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)CCCCO3)CC1	13817976	XNXQIZLRSMQRTH-UHFFFAOYSA-N	392.563	5.421	5	1	GKBF	
Cc1nn(Cc2ccccc2-c2nc3cc4ccccc4cc3[nH]2)c(C)c1[N+](=O)[O-]	587268253	YZUVWACESOXCOZ-UHFFFAOYSA-N	397.438	5.153	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc3ccccc3c1[N+](=O)[O-])CC2=O	587471168	OGCQZXWVTFLCMO-HXUWFJFHSA-N	377.396	5.113	5	1	GKBF	
COc1oc(/C=C/C(C)=C/C(C)=C/c2ccc([N+](=O)[O-])cc2)c(C)c(=O)c1C	238753441	YUMXMFAGOLAFEO-XLVOUAESSA-N	381.428	5.236	5	1	GKBF	
CC(=O)N[C@H](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccc(C)cc1	587216825	NZSPQAKSYZWDNF-HSZRJFAPSA-N	393.490	5.598	5	1	GKBF	
COc1ccc(-c2cccc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c2)cc1	587935419	KORIMPUYUVKTHW-UHFFFAOYSA-N	379.803	5.467	5	1	GKBF	
Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccccc32)cc1	40592610	GJKGEABKAYMHMW-UHFFFAOYSA-N	389.588	6.264	5	1	GKBF	
O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(CCc2ccc(Cl)cc2)cc1	40934148	MFWOWMDZRLHDBL-UHFFFAOYSA-N	396.830	5.475	5	1	GKBF	
Cc1ccccc1C(O)(C[C@@H]1C[C@@H]2CCC[C@H](C1)[N+]2(C)C)c1ccccc1C	103235733	IYEZTZFICMPTCF-NUNAXRQHSA-N	378.580	5.337	5	1	GKBF	
COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(Cl)c3)oc12	299867166	XNUGGJDCCIQSKY-UHFFFAOYSA-N	396.826	5.292	5	1	GKBF	
Cc1cnc(Cl)c2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c12	587272585	VRCRTHCABXRKQL-UHFFFAOYSA-N	380.791	5.287	5	1	GKBF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1	587928989	FPURSDIKIANPQZ-QFQXNSOFSA-N	378.475	6.323	5	1	GKBF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587951381	UAMXVWJGIOZUTD-MJVIPROJSA-N	396.285	5.280	5	1	GKBF	
O[C@@H](CC[C@@H]1CCCCN1)c1cc2ccc(Cl)cc2c2cc(Cl)ccc12	169338559	ZNWNACXHCYRJSS-JTSKRJEESA-N	388.338	6.256	5	1	GKBF	
CC(C)=CCc1c2c(c(O)c3c(=O)c4ccc(O)cc4oc13)C=CC(C)(C)O2	238761173	IIAWHLQKYOIZRT-UHFFFAOYSA-N	378.424	5.050	5	1	GKBF	
COc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1[N+](=O)[O-]	299856354	BOPVIYFJWGTISU-UHFFFAOYSA-N	389.367	5.113	5	1	GKBF	
O=[N+]([O-])c1cnc2nc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)[nH]c2c1	587050437	KNIXZOGBOXRNLS-UHFFFAOYSA-N	375.171	5.100	5	1	GKBF	
COc1cc(C2(c3nc4c5cccnc5c5ncccc5c4[nH]3)CC2)ccc1C	587927001	MKHKPMPRDRFORY-UHFFFAOYSA-N	380.451	5.056	5	1	GKBF	
CCN(CC)CCCOc1ccc2c(=O)c3c(Cl)cc(Cl)cc3[nH]c2c1	1857607141	TWZAJIPTVJMPTA-UHFFFAOYSA-N	393.314	5.099	5	1	GKBF	
Brc1cc2cc3nc(cc4ccc(cc5nc(cc1[nH]2)C=C5)[nH]4)C=C3	34215341	OKBYNQIRLPVVIC-UHFFFAOYSA-N	389.256	5.418	5	1	GKBF	in-vitro
O=S(=O)(/C=C/c1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccccc1	586924682	UAMNSFQSFBFEKT-CCEZHUSRSA-N	384.460	5.314	5	1	GKBF	
Cc1c(-c2nc3cc4ccccc4cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980352	VWANITGHLNTGLK-UHFFFAOYSA-N	382.217	5.362	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@](CC)(c1c[nH]c3ccc([N+](=O)[O-])cc13)CC2=O	587471315	PRXZFAXCPYBQQW-QFIPXVFZSA-N	394.427	5.005	5	1	GKBF	
O=c1c(OCc2ccc([N+](=O)[O-])cc2)coc2cccc(CC3CCCCC3)c12	1857632771	QRVMQUQEEDSDEI-UHFFFAOYSA-N	393.439	5.403	5	1	GKBF	
O=C(CCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(-c2ccccc2)cc1	43074650	GOTQYRFGMPNASB-UHFFFAOYSA-N	399.406	5.127	5	1	GKBF	
Fc1ccc2[nH]c(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c(Cl)c2c1	587174888	NMAQUVIWJIGLJX-UHFFFAOYSA-N	385.829	6.810	5	1	GKBF	
CC(C)=CCOc1c(C)c(O)c2c(=O)c3ccccc3oc2c1CC=C(C)C	28650384	NVTVJUZUZHMOHG-UHFFFAOYSA-N	378.468	5.814	5	1	GKBF	
CC[C@H](CC[C@@H](C)[C@]1(C)CCc2c1ccc1c2ccc2cc(C)ccc21)C(C)C	238739179	PONYOPSWHYCRKW-QLVXXPONSA-N	386.623	8.604	5	1	GKBF	
CC(/C=C/c1ccc2ccc3cccc4ccc1c2c34)=C\C=C\C(C)=C\C(=O)O	66066501	LLPAWPUHWPYZJC-PANGCVPZSA-N	378.471	7.131	5	1	GKBF	
OC[C@H](Cc1c[nH]c2ccccc12)NCc1c2ccccc2cc2ccccc12	71315891	ACAMKJHEHQMWKN-NRFANRHFSA-N	380.491	5.168	5	1	GKBF	
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(F)c1	49808393	CXVVRTQQTVLRBH-FQEVSTJZSA-N	382.366	5.299	5	1	GKBF	
COc1ccc2nc(C)c(Cc3c(C)[nH]c4cc([N+](=O)[O-])ccc34)c(Cl)c2c1	587645487	WQNZEWOPICMEPU-UHFFFAOYSA-N	395.846	5.494	5	1	GKBF	
O=c1c(-c2ccccc2)nc2cc3cccnc3c(Cl)c2n1C1CCCCC1	653758644	LUIUQLQHOWVGJN-UHFFFAOYSA-N	389.886	5.770	5	1	GKBF	
COc1ccccc1C(=O)c1c(-c2ccccc2[N+](=O)[O-])sc2ccccc12	45354064	HYHUWGWWBMZBPD-UHFFFAOYSA-N	389.432	5.716	5	1	GKBF	
CCN(CC)CCC[C@H](C)Nc1ccc2nc3n(C)c4ccccc4cc-3c2c1	101610960	MKXRPWVNJHELLK-SFHVURJKSA-N	388.559	5.754	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c2c1	587041316	YIQMFXXIHDSDKN-UHFFFAOYSA-N	388.452	5.317	5	1	GKBF	
CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2c3ccccc3c3ccccc3c2[nH]1	587268154	MGOVLFGKJSLQHO-UHFFFAOYSA-N	385.427	5.146	5	1	GKBF	
O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2c3ccccc3c3ccccc3c2[nH]1	587269333	LHIWUXUPIKTJEW-UHFFFAOYSA-N	397.390	5.169	5	1	GKBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	587644172	OUXNTQABKYGLFV-NYYJTOMGSA-N	389.293	5.370	5	1	GKBF	
Cc1cc2[nH]c(/C=C/c3ccc(OCc4ccccc4)cc3)nc2cc1[N+](=O)[O-]	587784351	QSQUZIXMWLGRQW-FMIVXFBMSA-N	385.423	5.529	5	1	GKBF	
Cc1oc2c(c1C)c(C)c(O)c1c3c4c(c(C)c(=O)cc-4oc12)[C@@H](C)[C@H](C)O3	14638544	WEDPJEXRPYHODY-UFBFGSQYSA-N	378.424	5.468	5	1	GKBF	biogenic
Cc1ccc2c([C@H](O)C[C@@H]3CCCCN3)cc3ccc(C(F)(F)F)cc3c2c1	169339194	KTTOEPYOSIQWAR-HTAPYJJXSA-N	387.445	5.886	5	1	GKBF	
Cc1cc(Cl)ccc1OCCCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587067180	XBUSCMVUFSFFOV-UHFFFAOYSA-N	380.231	5.098	5	1	GKBF	
Cc1c(-c2cc([N+](=O)[O-])ccc2O)nc2c(C)ccc3c2c1-c1ccccc1C3=O	587099171	YJEXCFQGUHCOJG-UHFFFAOYSA-N	396.402	5.344	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc3nc4ccccc4nc13)CC2=O	587486895	URJLWHCMPXOEND-JOCHJYFZSA-N	384.435	5.148	5	1	GKBF	
C[C@@]1(c2ccc3ccc4ccccc4c3c2)CC(=O)c2ccc3c(c2O1)CCCC3	587524671	PQFWWKTUGYTCCN-NDEPHWFRSA-N	392.498	6.752	5	1	GKBF	
COc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1[N+](=O)[O-]	68584039	NCOOJEBPXVWOLU-UHFFFAOYSA-N	377.425	5.624	5	1	GKBF	biogenic
O=C(CCCC(=O)N1CCCCC1)Nc1cc2cccc3ccc4cccc1c4c32	299840889	WOOVOWRJZKDVLH-UHFFFAOYSA-N	398.506	5.705	5	1	GKBF	
C[C@]12CC[C@H]3[C@@H](CC([N+](=O)[O-])=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	1857770261	WPUVDOBOJISLQZ-PYIPEPBXSA-N	394.515	5.003	5	1	GKBF	
Cc1ccc(C[N+](C)(C)[C@H](C)CN2c3ccccc3Sc3ccccc32)cc1	40781906	CQKPVQYGQCAPQH-HXUWFJFHSA-N	389.588	6.263	5	1	GKBF	
CCC[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](O[C@@H]1c3ccccc3CSc3ccccc31)C2	254132902	PSQHALLZUQLPFH-OUKZFHLRSA-N	394.604	5.948	5	1	GKBF	
O=C(CCc1nc2c3ccccc3c3ccccc3c2[nH]1)Nc1cccc(F)c1	587164065	YOEMWGRWVVGSHI-UHFFFAOYSA-N	383.426	5.580	5	1	GKBF	
CCc1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1C[C@@H](C)[N+](=O)[O-]	587362704	KDWHFOPQSYNHOR-CQSZACIVSA-N	390.439	5.427	5	1	GKBF	
O=C1C[C@H](c2cccc3nc4ccccc4nc23)Oc2c1ccc1c2CCCC1	587524758	KBNRDFUMIUMHRN-HSZRJFAPSA-N	380.447	5.368	5	1	GKBF	
CN(CCCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1ccccc1	221965705	MCFWJVVIIHDYGY-UHFFFAOYSA-N	387.479	5.237	5	1	GKBF	
C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587113933	OUQWSNHKDSFLAU-SECBINFHSA-N	383.757	5.490	5	1	GKBF	
O=c1c2ccc(F)cc2[nH]c2cc(Oc3ccc(OC(F)(F)F)cc3)ccc12	1911580493	LSYPARJPAHPGPL-UHFFFAOYSA-N	389.304	5.511	5	1	GKBF	
FC(F)(F)c1cc(-c2ccc3ccc4ccccc4c3c2)n(-c2ccccc2)n1	66111571	AOUMKHBSYBYIKE-UHFFFAOYSA-N	388.392	6.865	5	1	GKBF	
Fc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc(N2CCCC2)n1	587177600	PQMGPSBZGICXRG-UHFFFAOYSA-N	382.442	5.671	5	1	GKBF	
Cc1c2c(c3oc4c(C)c(=O)c(C)c5c-4c(c3c1O)O[C@H](C)[C@@H]5C)O[C@@H](C)[C@H]2C	2356800986	QJDDQSZMWXCPGJ-DZLLMUEISA-N	394.467	5.297	5	1	GKBF	
Fc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)nc1Br	587154529	AHKOEBAEWHNFEN-UHFFFAOYSA-N	392.231	5.833	5	1	GKBF	
CC1(C)CC2=Nc3nc4ccccc4n3[C@@H](c3ccc([N+](=O)[O-])cc3)C2=C(O)C1	104099762	XRTRACMSZWOLDK-FQEVSTJZSA-N	388.427	5.252	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)c(Nc3cccc(C(F)(F)F)c3)c12	587646410	RYCSKVJPVUJEJZ-UHFFFAOYSA-N	397.356	6.506	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)c(Oc3cccc4c(O)nccc34)c12	587648798	LRHYFNWRMPSDLV-UHFFFAOYSA-N	397.390	5.789	5	1	GKBF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587785107	LLUUUVGJAUDKMD-YADHBBJMSA-N	392.458	5.813	5	1	GKBF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1cc2ccccc2c2ccccc12	169314122	SOXPTPGDKHUPLJ-YZXHWKKASA-N	383.491	5.032	5	1	GKBF	
Fc1ccccc1-c1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587153471	RYZJMZDHKHRAPF-UHFFFAOYSA-N	388.445	7.342	5	1	GKBF	
O=[N+]([O-])c1c(Br)ccc2nc(/C=C/c3cccc4ccccc34)[nH]c12	587970012	XUKIWPNJFOYJMU-DHZHZOJOSA-N	394.228	5.557	5	1	GKBF	
O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1ccc2ccccc2c1	29135674	WLFWXICIKWNJNQ-UHFFFAOYSA-N	398.418	5.579	5	1	GKBF	
Cc1ccccc1-c1cc(=O)c2cc3c(=O)cc(-c4ccccc4C)oc3cc2o1	103176768	XQJMTVSVYVVQMX-UHFFFAOYSA-N	394.426	5.850	5	1	GKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2ccccc2c2cc(Br)ccc12	169339371	NVARMXJJIAMZCC-KKSFZXQISA-N	384.317	5.321	5	1	GKBF	
c1cnc2c(c1)c1nc(-c3ccc(-c4nccs4)s3)[nH]c1c1cccnc12	587023112	DZOIQEYYFHMMRI-UHFFFAOYSA-N	385.477	5.511	5	1	GKBF	
CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587926699	LFPWPJNUOISPBN-OAHLLOKOSA-N	398.466	5.218	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)O2	587378698	OYQBZEJMEVDVSY-IBGZPJMESA-N	398.802	5.105	5	1	GKBF	
CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Oc2ccccc2[N+](=O)[O-])cc13	28230629	PERWUCQKNNITIF-QTGUNEKASA-N	378.472	5.075	5	1	GKBF	
CCCCC(=O)Nc1ccc2c3cccc4c3c(c3ccccc3n4C)[n+](C)c2c1	101499956	MPBWVDMXUUPHDG-UHFFFAOYSA-O	396.514	5.591	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c2c1	587050326	IEGFDVNINVAXQJ-UHFFFAOYSA-N	399.837	6.612	5	1	GKBF	
COc1cccc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c12	587137328	ZXNWDFGFAVMIKG-UHFFFAOYSA-N	377.375	5.261	5	1	GKBF	
O=[N+]([O-])c1cc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2cc1Cl	587148318	AZMUIQYCIGZIHZ-LJQANCHMSA-N	396.809	5.465	5	1	GKBF	
CCOC(=O)c1c(Cc2ccccc2[N+](=O)[O-])[nH]c2ccc([C@H](C)CC)cc12	587643501	UURLRNZOFLCXAA-CQSZACIVSA-N	380.444	5.357	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3cc(Br)c(F)cc3[nH]2)ccc1Cl	587048269	RSLUKCRSIXQGGP-RQOWECAXSA-N	396.603	5.197	5	1	GKBF	
CCOC(=O)c1c(-c2c(Cl)cccc2[N+](=O)[O-])[nH]c2cc(Cl)c(F)cc12	587628652	QFAKBCQPYPTYKT-UHFFFAOYSA-N	397.189	5.366	5	1	GKBF	
O=C(O)[C@@H]1CCCC[C@@H]1c1c(-c2ccc(Cl)cc2)[nH]c2cccc([N+](=O)[O-])c12	587644450	DKUQUQUMLAWRIO-LSDHHAIUSA-N	398.846	5.755	5	1	GKBF	
CCCC[C@H]1CC[C@H](c2ccc(-c3nc4cc(C)c([N+](=O)[O-])cc4[nH]3)cc2)CC1	586880662	PARJOGZCQONVNI-IYARVYRRSA-N	391.515	6.911	5	1	GKBF	
c1cc(-c2ccsc2)cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587027033	MNFPRXBSKDOJRH-UHFFFAOYSA-N	378.460	6.055	5	1	GKBF	
CC(C)(C)c1[nH]c2cccc([N+](=O)[O-])c2c1Cc1ccc(Br)cc1	587644148	ODZCJHIXBPSOKE-UHFFFAOYSA-N	387.277	5.727	5	1	GKBF	
O=[N+]([O-])c1c(Cl)cc(Cl)cc1[C@@H]1NCCc2cc(-c3ccccc3)ccc21	962663273	JLZFAEHSLIDWLS-HXUWFJFHSA-N	399.277	5.804	5	1	GKBF	
CC(=O)Oc1ccc([C@H](OC(C)=O)c2c3ccccc3cc3ccccc23)cc1	139317920	OJRIRVRRVVNDHU-VWLOTQADSA-N	384.431	5.571	5	1	GKBF	
O[C@H](CC[C@@H]1CCCCN1)c1cc2ccc(Cl)cc2c2cc(Cl)ccc12	169338561	ZNWNACXHCYRJSS-HTAPYJJXSA-N	388.338	6.256	5	1	GKBF	
O=[N+]([O-])C[C@@H](c1cccs1)c1c(-c2ccccc2)[nH]c2ccc([N+](=O)[O-])cc12	1857588094	VYNNFJASZRPJTP-INIZCTEOSA-N	393.424	5.213	5	1	GKBF	
CCc1ccc(NC(=O)c2ccc(N(C)Cc3ccccc3)c([N+](=O)[O-])c2)cc1	34860541	CVFXPXKUJXNECV-UHFFFAOYSA-N	389.455	5.046	5	1	GKBF	
CC(C)=CCC[C@@]1(C)C=Cc2c(cc3oc4cc(O)ccc4c(=O)c3c2O)O1	84758209	XMXKBMAJOOEHTP-QHCPKHFHSA-N	378.424	5.268	5	1	GKBF	
c1ccc(-c2cccc(Cc3nc4cc5nc6ccccc6nc5cc4[nH]3)c2)cc1	587961675	NNOLTLRAJFRVNF-UHFFFAOYSA-N	386.458	5.917	5	1	GKBF	
CCCCCCC(=O)OC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1	1625034	NHDANFLKAZIINX-UHFFFAOYSA-O	389.519	5.850	5	1	GKBF	
CCN(CC)CCC[C@@H](C)Nc1c2nc3ccccc3c-2n(C)c2ccccc12	169729276	CGZARVWSENFKRN-GOSISDBHSA-N	388.559	5.754	5	1	GKBF	
Cc1cc2[nH]c(/C(=C\c3ccc(F)cc3)c3cccs3)nc2cc1[N+](=O)[O-]	587164906	YUSGHLBOMMCAPU-GDNBJRDFSA-N	379.416	5.569	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c5c(ccc4[nH]3)CCCC5)cc2)cc1	587272197	PPZDUAFAZWFLBF-UHFFFAOYSA-N	385.423	5.809	5	1	GKBF	
COc1ccc(-c2c3ccc4cc[nH]c4c3nc3c2c(=O)oc2ccccc23)cc1	1911575378	VOPLBKCFSJSCGZ-UHFFFAOYSA-N	392.414	5.651	5	1	GKBF	
O=[N+]([O-])c1cnc(-c2ccc3ccccc3c2)nc1Oc1cccc2ocnc12	1857642734	IOKWMJDJZOATIS-UHFFFAOYSA-N	384.351	5.139	5	1	GKBF	
COc1cccc(-c2ccc(-c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c(Cl)c2)c1	587052314	NQMNMFBAZARPRF-UHFFFAOYSA-N	393.830	5.776	5	1	GKBF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	587932677	XUBIGBDSJIITFS-OYLFLEFRSA-N	380.451	5.113	5	1	GKBF	
COc1cc2c3c(c4ccc(OC)c(Cl)c4c2cc1OC)CN1CCC[C@@H]1C3	1857748195	APFQPCAWROGCJE-CYBMUJFWSA-N	397.902	5.193	5	1	GKBF	
Cc1cc(Cl)cc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c12	587272098	JIZKJOKWORZKKK-UHFFFAOYSA-N	379.803	5.892	5	1	GKBF	
CC(=O)Nc1cc([N+](=O)[O-])c(C=Cc2ccccc2)cc1C=Cc1ccccc1	2356852378	BGPUPSNDBSILGU-UHFFFAOYSA-N	384.435	5.894	5	1	GKBF	
C[N+](C)(CCCN1c2ccccc2Sc2ccccc21)Cc1ccc(F)cc1	40592699	AUHIGOIAJBOGTA-UHFFFAOYSA-N	393.551	6.095	5	1	GKBF	
O=[N+]([O-])c1ccc([C@@H]2CC(c3cccc4ccccc34)=NN2c2ccccc2)cc1	103215844	GQOYZBOWSIVZQA-VWLOTQADSA-N	393.446	6.104	5	1	GKBF	
COc1cc2c3c(c1)O[C@H](c1c4ccccc4nc4ccc(C)cc14)[C@@H](C2)C3=O	587435291	DBMRYDXTYZQCGD-BVZFJXPGSA-N	381.431	5.194	5	1	GKBF	
COc1ccc(-c2cc(-c3ccc(OC)cc3)c3c(cnc4ccccc43)n2)cc1	1772586465	ZRCIIXHDGJQZJN-UHFFFAOYSA-N	392.458	6.134	5	1	GKBF	
Cc1ccc2c3c(cc(-c4cccc([N+](=O)[O-])c4O)nc13)-c1ccccc1C2=O	587099109	XUNNLBFTHPFUBA-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
Cc1c(Br)ccc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c12	587139654	OAELLJKCKAOLDM-UHFFFAOYSA-N	384.592	5.002	5	1	GKBF	
CC(C)(C)Nc1c(-c2ccc([N+](=O)[O-])cc2)nc2scc(-c3ccccc3)n12	299828969	SPSAZYIQUAWULC-UHFFFAOYSA-N	392.484	5.848	5	1	GKBF	
CC[N+](CC)(CC)Cc1ccc(Oc2ccc(C[N+](CC)(CC)CC)cc2)cc1	299844542	DVKANMXNXXAMCW-UHFFFAOYSA-N	398.635	6.232	5	1	GKBF	
COc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c(C(F)(F)F)c1	587098550	SLYGMCDQPNZLQO-UHFFFAOYSA-N	394.356	5.354	5	1	GKBF	
CCOC(=O)c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]c2cccc(F)c12	587633285	XVMQPQFGBZKWKS-UHFFFAOYSA-N	397.189	5.366	5	1	GKBF	
Cc1oc2c(c1C)c(C)c(O)c1c3c4c(c(C)c(=O)cc-4oc12)[C@@H](C)[C@@H](C)O3	14638546	WEDPJEXRPYHODY-QPUJVOFHSA-N	378.424	5.468	5	1	GKBF	biogenic
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Cl)c1	49590007	JBHNSKHKWQLGNV-FQEVSTJZSA-N	398.821	5.814	5	1	GKBF	
CCN(CC)CCCCCCNc1cc(OC)cc2c(C)c3ccccc3nc12	169315033	QXZCWOFLCVFUIF-UHFFFAOYSA-N	393.575	6.019	5	1	GKBF	
Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc(Cl)c([N+](=O)[O-])cc2[nH]1	587065987	CISFKSLYPHXTRS-UHFFFAOYSA-N	387.226	5.544	5	1	GKBF	
O=C(c1coc2cc([N+](=O)[O-])ccc12)[C@@H](Sc1ccccc1)c1ccccc1	587280562	ZZOCZLXGYBAXBF-QFIPXVFZSA-N	389.432	6.057	5	1	GKBF	
O=[N+]([O-])c1ccc2c(c1)C(=Cc1ccccc1OC1CCNCC1)c1ccccc1-2	1857608567	SEOBTOGSGOLQRS-UHFFFAOYSA-N	398.462	5.295	5	1	GKBF	
O=Cc1cccc(-c2ccc(Cl)c(-c3nc4cccc([N+](=O)[O-])c4[nH]3)c2)c1	587049229	JLGHAKSLEKTNHK-UHFFFAOYSA-N	377.787	5.271	5	1	GKBF	
O=[N+]([O-])c1cccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c12	587094609	DRDNJKWXDBWNQJ-UHFFFAOYSA-N	375.228	5.176	5	1	GKBF	
O=C1C[C@@]2(CCC[C@@H]2Cc2ccccc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587513753	UKMHOMWKLGASCW-HOYKHHGWSA-N	391.467	5.220	5	1	GKBF	
O=C(c1sc2cc(F)ccc2c1Cl)c1coc2cc([N+](=O)[O-])ccc12	587279795	AYSMQAWBTRTVKG-UHFFFAOYSA-N	375.764	5.579	5	1	GKBF	
CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3c(C)c12	29488361	LKRRNQQFDSLVKT-UHFFFAOYSA-N	375.520	5.025	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1c(OC)c2ccccc2c2ccccc12	169338169	VBSCTBVBLIGJAY-HSZRJFAPSA-N	379.544	5.937	5	1	GKBF	
Cc1ccc2c3c(cc(COc4ccccc4[N+](=O)[O-])nc13)-c1ccccc1C2=O	587098642	RHJFZEGFDWSUSY-UHFFFAOYSA-N	396.402	5.242	5	1	GKBF	
CCC1(CC)CC(C)(C)c2cc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2O1	1857652546	MHKHUBUASKUORO-UHFFFAOYSA-N	397.475	5.858	5	1	GKBF	
CC(C)=CCc1c2c(c3c(c1O)c(=O)c1ccccc1n3C)C=CC(C)(C)O2	14697186	OPRNQHJZMXYHPD-UHFFFAOYSA-N	375.468	5.090	5	1	GKBF	biogenic
c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3[nH]c(n1)c1ccccc31)c1ccccc21	64624973	PMJMHCXAGMRGBZ-UHFFFAOYSA-N	386.418	5.307	5	1	GKBF	in-vitro
COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)c1c2ccccc2nc2ccccc12	26819606	UEBHINCCWHIGGV-FQEVSTJZSA-N	396.273	6.000	5	1	GKBF	
C[C@H]1CCc2sc(-c3nc4c([N+](=O)[O-])cc(Br)cc4[nH]3)cc2C1	587033814	NKAYMCNMZFYAII-QMMMGPOBSA-N	392.278	5.087	5	1	GKBF	
Cc1cc2[nH]c([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)nc2cc1[N+](=O)[O-]	587149989	JLSPCWJFMBEHTH-HXUWFJFHSA-N	395.365	5.226	5	1	GKBF	
CCOC(=O)c1c(-c2c(Cl)cccc2[N+](=O)[O-])[nH]c2c(C)cc(Cl)cc12	587623420	FZYOWPHMHCORLT-UHFFFAOYSA-N	393.226	5.535	5	1	GKBF	
Clc1ccc(CC2(c3nc4cc5nc6ccccc6nc5cc4[nH]3)CC2)cc1	587073256	DTDBFSIZADBZPF-UHFFFAOYSA-N	384.870	5.587	5	1	GKBF	
O=C1C[C@H](c2c3ccccc3nc3ccccc23)Oc2c1ccc1c2CCCC1	587521908	CDJNISQPPSZPFC-XMMPIXPASA-N	379.459	5.973	5	1	GKBF	
COc1ccc2[nH]c3cc(Cl)ccc3c(=NCc3ccc(OC)c(F)c3)c2c1	653711371	DMBFMLLVOOLHAX-UHFFFAOYSA-N	396.849	5.232	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1cccc2cc3c(Cl)cccc3cc12	59796698	HYPKEIFYTKNBGD-DEOSSOPVSA-N	383.963	6.582	5	1	GKBF	
Cc1cc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2cc1Br	587048038	PHQUPJSETIGYHI-HYXAFXHYSA-N	392.640	5.366	5	1	GKBF	
C[C@H](c1nc2c3cccnc3c3ncccc3c2[nH]1)c1ccccc1C(F)(F)F	587099174	YJURHTUOKSBNLA-LBPRGKRZSA-N	392.384	5.830	5	1	GKBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	587645776	CXKOCXCDTQFYPE-UHFFFAOYSA-N	397.740	5.309	5	1	GKBF	
CCCCCNc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12	95560770	RZXMWXPZRVKDJA-UHFFFAOYSA-N	379.507	6.910	5	1	GKBF	
COc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c(C(F)(F)F)c1	587097528	KJPAVKDYNJBWDB-UHFFFAOYSA-N	392.380	6.564	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1c2ccccc2c(Cl)c2ccccc12	59796692	FJYLCWYIQRAGIY-QFIPXVFZSA-N	383.963	6.582	5	1	GKBF	
O=C1C[C@H](c2c(Cl)ccc([N+](=O)[O-])c2Cl)Oc2c1ccc1c2CCCC1	587508887	UROYCMIQKJJXBQ-MRXNPFEDSA-N	392.238	5.487	5	1	GKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO)C(C)(C)C[C@@H](O)C1	14594130	IXMBIKPYQQTHKK-WPDJZLGJSA-N	396.615	6.764	5	1	GKBF	endogenous,in-man
O=C(O)/C=C/c1ccc2c(ccc3cc(O)c(C45CC6CC(CC(C6)C4)C5)cc32)c1	28460533	WGPXBXKQBHHNFO-QHHAFSJGSA-N	398.502	6.264	5	1	GKBF	
O=C1C[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)Oc2c1ccc1c2CCCC1	587511258	FQWJULOUASKENL-XMMPIXPASA-N	399.446	5.847	5	1	GKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc(-c2ccccc2)nc2c1ccc1ccccc12	169333940	GGGKKTZMINZAGH-CPJSRVTESA-N	382.507	5.621	5	1	GKBF	
C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587113934	OUQWSNHKDSFLAU-VIFPVBQESA-N	383.757	5.490	5	1	GKBF	
CC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3	587504884	IPKKZYLUPWVPNB-OAQYLSRUSA-N	385.847	5.398	5	1	GKBF	
Cc1ccc(-c2nc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c(C)s2)cc1	587013679	WNJQNUWIXVEKGR-UHFFFAOYSA-N	384.848	5.532	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)ccc1Cl	587048871	ZOWYZDBYIZFCBY-RQOWECAXSA-N	385.704	5.453	5	1	GKBF	
FC(F)(F)c1ccn(CCc2nc3c4ccccc4c4ccccc4c3[nH]2)n1	587118957	UGUJKPOSWXGGHN-UHFFFAOYSA-N	380.373	5.327	5	1	GKBF	
O=C1c2ccccc2-c2c1c(-c1ccc(O)cc1O)nc1ccc3ccccc3c21	1860613	CZZATDZFUSSDNW-UHFFFAOYSA-N	389.410	5.678	5	1	GKBF	
Cc1cc(Cl)ccc1O[C@H](C)c1nc2c3ccccc3c3ccccc3c2[nH]1	587067999	VTAILJZTIMTBBY-OAHLLOKOSA-N	386.882	6.971	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(C(F)(F)F)ncc2[nH]1	586968996	LSQBZTWMTADHID-UHFFFAOYSA-N	396.394	5.300	5	1	GKBF	
O=[N+]([O-])c1cc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2cc1Cl	587113708	XNXFWDJUMKJRID-UHFFFAOYSA-N	392.724	5.359	5	1	GKBF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc4cc5ccccc5cc4c1)[C@@H](C2)C3=O	587445457	JZDMRDUCGWAFPA-NVQXNPDNSA-N	380.443	5.664	5	1	GKBF	
CC(C)(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1Cc1cccc(Br)c1	587644218	QMJXUFZCGBXJEK-UHFFFAOYSA-N	387.277	5.727	5	1	GKBF	
O=[N+]([O-])c1cc(Br)cc2nc(/C=C\c3cccc4ccccc34)[nH]c12	587968982	PDAPYBPPMQMLIA-HJWRWDBZSA-N	394.228	5.557	5	1	GKBF	
CC1=CC[C@H]2[C@H](C1)c1c(O)cc(C/C=C/CCCC[N+](=O)[O-])cc1OC2(C)C	27760010	UYRUXZWWAPSGQU-GGUXULKNSA-N	385.504	5.549	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2nc3cc(C(F)(F)F)ccc3n2C2CCCCC2)cc1	49066872	MWMGVDKBGJRNSO-UHFFFAOYSA-N	389.377	6.136	5	1	GKBF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c1	587049585	BUIVQBONNKBLJF-UHFFFAOYSA-N	393.230	5.039	5	1	GKBF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1cc4ccccc4c4ccccc14)CN32	100810298	SOXPTPGDKHUPLJ-HDAQQVLHSA-N	383.491	5.032	5	1	GKBF	
CCN(CC)CCC[C@H](C)Nc1ccc2c3cc4ccccc4n(C)c-3nc2c1	101606456	YVUAWCQBNWQKIR-SFHVURJKSA-N	388.559	5.754	5	1	GKBF	
O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ccncc12	199792093	VSPGYELOUHWHGS-UHFFFAOYSA-N	383.329	5.244	5	1	GKBF	
C[C@H](N=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	169728272	GJLTWZKOJDQKMX-NSHDSACASA-N	390.827	5.132	5	1	GKBF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587068500	BWWRIRYMQXAQHI-HNNXBMFYSA-N	398.893	6.899	5	1	GKBF	
c1cc(-c2ccc3c(c2)ncc2c4ccccc4[nH]c32)cc(N2CCOCC2)c1	1857550707	IUHHUDXYYBFHID-UHFFFAOYSA-N	379.463	5.373	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc3ccccc3c3ccccc13)CC2=O	587479599	DSNMEXPVOCOIHO-MHZLTWQESA-N	396.486	6.532	5	1	GKBF	
CCCn1c2ccccc2c2c3c(c4c5ccccc5n(CCC)c4c21)C(=O)NC3	603525	XQSTXQJVZPCIOC-UHFFFAOYSA-N	395.506	5.966	5	1	GKBF	
C(CCCCCC[N+]12CCC(CC1)CC2)CCCCC[N+]12CCC(CC1)CC2	13679895	QHHQOWLQSGHVPK-UHFFFAOYSA-N	390.700	6.148	5	1	GKBF	
O=c1oc2ccc3ccccc3c2cc1-c1ccc2c(=O)oc3ccccc3c2n1	103197451	PRXGWOLMEUCZTQ-UHFFFAOYSA-N	391.382	5.268	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c2c1	587141659	ZCVGBXUNYVPDRP-UHFFFAOYSA-N	397.406	5.709	5	1	GKBF	
CCOc1ccc2c(c1)O[C@@H](c1cccc([N+](=O)[O-])c1)[C@H](c1ccccc1)C2=O	49803047	QZMUBRYEMQHARZ-GGAORHGYSA-N	389.407	5.094	5	1	GKBF	
Cc1c(-c2nc3cccc(C(C)(C)C)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586979993	LXGHATSIYHTDNP-UHFFFAOYSA-N	388.265	5.507	5	1	GKBF	
C[C@H](Oc1ccc2ccccc2c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587951049	INLCKNYIFQMGHP-HNNXBMFYSA-N	390.446	5.953	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3ccc4cccc5ccc1c3c45)O2	587406475	RPNGZEBFGAOGTJ-HHHXNRCGSA-N	391.470	6.355	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Br)cc3)c(-c3ccccn3)c12	587644361	WEPABYMWSKXNFD-UHFFFAOYSA-N	394.228	5.568	5	1	GKBF	
CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12	2356582821	YCXJJRFCZHLOET-UHFFFAOYSA-N	396.439	5.004	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1F	587138897	AULLCCPFVWRADA-UHFFFAOYSA-N	393.765	5.027	5	1	GKBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2cc(Br)ccc2c2ccccc12	169339454	DIEZALDNGVVPPF-HRAATJIYSA-N	384.317	5.321	5	1	GKBF	
O=C1C[C@@H](c2nc3ccc(F)cc3c3ncccc23)Oc2c1ccc1c2CCCC1	587510938	ZFJWZCMNWBTFRB-QFIPXVFZSA-N	398.437	5.507	5	1	GKBF	
CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cccc([N+](=O)[O-])c12	587645139	XCWLQQVQSXIYRQ-UHFFFAOYSA-N	379.199	5.227	5	1	GKBF	
CC(C)=CCc1ccc2oc3c(C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1O	14814771	QPSZSDVSMAQDTD-UHFFFAOYSA-N	394.467	5.389	5	1	GKBF	endogenous,in-man
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)c1cccc(Cl)c1	49722944	MUYIYYIMQMHGRZ-HXUWFJFHSA-N	398.821	5.814	5	1	GKBF	
CC1(C)CC2=Nc3nc4ccccc4n3[C@H](c3ccc([N+](=O)[O-])cc3)C2=C(O)C1	104099766	XRTRACMSZWOLDK-HXUWFJFHSA-N	388.427	5.252	5	1	GKBF	
CC[N+](C)(C)[C@@H]1C=C2C=C[C@H]3[C@@H](CC[C@]45CN(C)[C@H](C)[C@@H]4CC[C@H]35)[C@@]2(C)CC1	261506601	GGXDVUAOXCBCBN-JYKIFXNKSA-N	383.644	5.120	5	1	GKBF	
Cc1cnc(Cl)c2[nH]c(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)nc12	587272562	OAWUVHDIJXOJLX-UHFFFAOYSA-N	380.791	5.287	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c2cc1Cl	587164905	YUEPZMOKISKWNN-MDWZMJQESA-N	399.834	5.914	5	1	GKBF	
CC(C)(C)c1[nH]c2cc([N+](=O)[O-])ccc2c1[C@@](O)(c1ccccc1)C(F)(F)F	587645276	NRTOEORBNXDLSR-IBGZPJMESA-N	392.377	5.172	5	1	GKBF	
Cc1c(-c2ccc(Br)cc2C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12	587646431	SMIQBFGECWIFQI-UHFFFAOYSA-N	399.166	5.833	5	1	GKBF	
O=[N+]([O-])c1ccc2c(c1)N=c1c(c3c(c4ccccc14)=Nc1ccccc1S3)O2	1857644275	MWGLTJGPAQCYFG-UHFFFAOYSA-N	397.415	5.221	5	1	GKBF	
O=C(c1coc2cc([N+](=O)[O-])ccc12)[C@H](Sc1ccccc1)c1ccccc1	587280561	ZZOCZLXGYBAXBF-JOCHJYFZSA-N	389.432	6.057	5	1	GKBF	
CC(=O)O[C@@H]1C(=O)N(c2ccccc2)[C@@H]1c1cc2ccccc2c2ccccc12	5858265	DNJQJRRCCSUMDW-RPWUZVMVSA-N	381.431	5.013	5	1	GKBF	
O=C(O)c1ccc2c(c1)nc(-c1cccc(OC(F)(F)F)c1)c1ccncc12	73223143	KPPSBOLAABXXTF-UHFFFAOYSA-N	384.313	5.047	5	1	GKBF	
Cc1ccc2ccccc2c1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	586882808	AUNRYMGHVQNZTC-UHFFFAOYSA-N	382.217	5.362	5	1	GKBF	
Cc1cc2[nH]c(-c3cc(-c4cccc(C=O)c4)ccc3Cl)nc2cc1[N+](=O)[O-]	587051203	YPRCYSZWIKTJIL-UHFFFAOYSA-N	391.814	5.579	5	1	GKBF	
Cc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c(Cl)c2)cc1F	587147770	ZNLQVHABBWVDPA-UHFFFAOYSA-N	395.821	6.214	5	1	GKBF	
Cc1cc(Cl)cc2c(Oc3ccc([N+](=O)[O-])cc3Cl)c(C(C)(C)C)[nH]c12	587623986	VIIYQQNXHRXIGS-UHFFFAOYSA-N	393.270	6.781	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C=C\c3ccc(OCc4ccccc4)cc3)[nH]c2cc1F	587784909	VYRPRROQWUJXLL-FLIBITNWSA-N	389.386	5.360	5	1	GKBF	
COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3oc2c1CC=C(C)C	14781062	IOCHCPAWAFKZJS-UHFFFAOYSA-N	394.467	5.383	5	1	GKBF	biogenic,in-vitro
O=c1[nH]ccc2c3[nH]c(-c4ccccc4C(F)(F)F)nc3c3ccc(F)cc3c12	29135902	MAMAXAVBDDWYKF-UHFFFAOYSA-N	397.331	5.383	5	1	GKBF	
Cc1ccc(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c([N+](=O)[O-])c1	587105139	PZXZEZBZYHNJOJ-UHFFFAOYSA-N	380.403	5.254	5	1	GKBF	
C[C@H](Cc1ccccc1[N+](=O)[O-])[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587514334	XDAOXLMOGSDQNQ-CMJOXMDJSA-N	379.456	5.076	5	1	GKBF	
O=[N+]([O-])c1c(Br)ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12	587965780	XMDBKHOITFBQCT-UHFFFAOYSA-N	388.265	5.073	5	1	GKBF	
CC(=O)c1c(Nc2ccc(Cl)cc2)nc2c(Cl)cc([N+](=O)[O-])cc2c1O	40949415	DVJGXMUWYFGXAS-UHFFFAOYSA-N	392.198	5.102	5	1	GKBF	
CC(C)=CCc1c(C)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O	238770644	PMWJAQJSCCRVAO-UHFFFAOYSA-N	394.467	5.389	5	1	GKBF	
c1ccc2nc3cc4[nH]c(-c5ccc(-c6nccs6)cc5)nc4cc3nc2c1	587023287	HQYAQWMNBDWGJM-UHFFFAOYSA-N	379.448	5.450	5	1	GKBF	
Cc1c(Br)cc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2c1C	587139329	HLOGPOVHBPOWDH-UHFFFAOYSA-N	398.619	5.310	5	1	GKBF	
O=C(NCc1cccnc1)c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12	1857548618	ASCCYSWKHUGFSF-UHFFFAOYSA-N	390.446	5.281	5	1	GKBF	
Cc1cc(-c2nc3cc(C)c([N+](=O)[O-])cc3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586878745	DJTNBGSUEWSVAT-UHFFFAOYSA-N	387.395	5.120	5	1	GKBF	
CC1(C)COC(CCc2c(-c3ccccc3F)[nH]c3cccc([N+](=O)[O-])c23)OC1	587645912	OMNZDHQDVSMCLN-UHFFFAOYSA-N	398.434	5.214	5	1	GKBF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc([N+](=O)[O-])cc1	587859708	HDSJIYDDPMCPHQ-UHFFFAOYSA-N	378.215	5.153	5	1	GKBF	
Cc1nc(Br)sc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587010569	CPYYCUFDCOJEDA-UHFFFAOYSA-N	394.297	6.064	5	1	GKBF	
Cc1c(OCc2cc3c4c(cccc4n2)CC3)ccc2c1oc(=O)c1ccccc12	587215175	CRMXNQAKHHQATG-UHFFFAOYSA-N	393.442	5.480	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1cc([N+](=O)[O-])c(Cl)cc1Cl)CC2=O	587462320	YENHFTGTZVUSBU-KRWDZBQOSA-N	396.226	5.266	5	1	GKBF	
O=C(c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cccc([N+](=O)[O-])c12)C(F)F	587646372	QIWHASJYENHYHQ-UHFFFAOYSA-N	385.153	5.498	5	1	GKBF	
CCOc1ccc(OCC)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587778433	MKBTVMORSGEPTR-UHFFFAOYSA-N	384.439	5.124	5	1	GKBF	
CC1(C)C[C@]2(NCCc3cccc(-c4ccccc4)c32)c2cc([N+](=O)[O-])ccc21	962672969	ZCXSXGQCJYFHBS-VWLOTQADSA-N	384.479	5.332	5	1	GKBF	
O=C(O)c1ccc2cc3nc(-c4cccs4)c(-c4cccs4)nc3cc2c1	28470971	GXGUVSXXUOACEX-UHFFFAOYSA-N	388.473	5.938	5	1	GKBF	in-vitro
CCOC(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2[N+](=O)[O-])c1	205341288	IJUYFOJEJAUBAT-UHFFFAOYSA-N	397.475	5.128	5	1	GKBF	
Cc1cc2[nH]c(-c3cc([N+](=O)[O-])ccc3SCC(C)C)nc2cc1[N+](=O)[O-]	586973009	LZFXWHIZEVELNR-UHFFFAOYSA-N	386.433	5.103	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(Cl)cc(F)c3[nH]2)cc([N+](=O)[O-])c1	587136213	XBSFKHWTHPGNDD-UHFFFAOYSA-N	399.784	6.045	5	1	GKBF	
Cc1ccc([C@H]2N=C(c3ccc([N+](=O)[O-])cc3)Oc3ccc4ccccc4c32)cc1	84731331	KWIHUUGHUSDJDG-XMMPIXPASA-N	394.430	5.985	5	1	GKBF	
Clc1ccc2ccn(Cc3nc4cc5nc6ccccc6nc5cc4[nH]3)c2c1	587080000	MFWUMFCORHBJNZ-UHFFFAOYSA-N	383.842	5.316	5	1	GKBF	
CSc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)cc1	1857635262	QDNJRNDZBANRDH-UHFFFAOYSA-N	388.452	5.671	5	1	GKBF	
C[N+](C)(C)c1ccc(CC(=O)OCCCCCCn2ccc3ccccc32)cc1	27079028	WWOJJNFVHDUALS-UHFFFAOYSA-N	393.551	5.184	5	1	GKBF	
Fc1cccc(Br)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1	29136265	XQGDFFMNTIQZCD-UHFFFAOYSA-N	391.243	6.438	5	1	GKBF	
Nc1c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cnc2c(F)cccc12	587176216	HVCBSNBHECFTJB-UHFFFAOYSA-N	378.410	5.806	5	1	GKBF	
C[C@@]1(c2cc3ccccc3c3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3	587523414	LRPZXCNCDGXBHF-NDEPHWFRSA-N	392.498	6.752	5	1	GKBF	
Cc1ccccc1-c1nc2c(s1)CCc1onc(-c3cccc([N+](=O)[O-])c3)c1-2	12726604	VGADYGLXKRDVMU-UHFFFAOYSA-N	389.436	5.447	5	3	GKBF	
CC/C(=C\c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)c1ccc(C)cc1	587965610	CFIGGVMWBLJNCE-ZRDIBKRKSA-N	386.249	5.493	5	1	GKBF	
Oc1cc2cc3ccccc3cc2cc1C(O)(c1ccccc1)c1ccccc1	1857629365	QJNQTKXRQMCDSZ-UHFFFAOYSA-N	376.455	5.983	5	1	GKBF	
Cc1cnc(-c2cnc(N[C@H]3CCCC[C@H]3C)nc2-c2ccc([N+](=O)[O-])cc2)o1	82174192	MEUSKADXTPSKJR-ACJLOTCBSA-N	393.447	5.006	5	1	GKBF	
CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4Cl)cc3)[C@@H]1C2	95564606	KWSXAHXKMFDXSK-GMAHTHKFSA-N	380.983	6.576	5	1	GKBF	
Cc1oc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-]	587268514	BFHVXLKQSBMVFT-UHFFFAOYSA-N	379.216	5.077	5	1	GKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cc3cc([N+](=O)[O-])ccc3o2)N1	962963707	WXTQSKYYLCUCAD-RCDICMHDSA-N	375.428	5.010	5	1	GKBF	
O=C1CCC(c2ccccc2)(c2nc3cc4nc5ccccc5nc4cc3[nH]2)CC1	586877658	JKZLAZUKIPLMMT-UHFFFAOYSA-N	392.462	5.089	5	1	GKBF	
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C[C@@H]1CCC[C@H]1C3	14824738	OATVWESWDXIQKP-GJZGRUSLSA-N	392.495	5.542	5	1	GKBF	biogenic
COC(=O)[C@@H](Cc1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2	26818077	WORMRQGTWISKMH-NRFANRHFSA-N	384.431	5.221	5	1	GKBF	
C[C@@]1(c2c3ccccc3cc3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3	587525897	SPJIZQNBELYNMV-NDEPHWFRSA-N	392.498	6.752	5	1	GKBF	
CC(C)=CCc1c(O)ccc2oc3c4c(cc(O)c3c(=O)c12)OC(C)(C)C=C4	13412001	WAFMSVUQOALWDN-UHFFFAOYSA-N	378.424	5.050	5	1	GKBF	biogenic
C[C@H](Cc1ccccc1[N+](=O)[O-])c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587103758	AKBMAKNWLNKNPM-OAHLLOKOSA-N	394.430	5.701	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccc(Cl)nc3[nH]2)cc([N+](=O)[O-])c1	587135558	HHZPIEJWBCZKGT-UHFFFAOYSA-N	382.782	5.301	5	1	GKBF	
O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1F	653709699	MADNROCSVYTBLG-UHFFFAOYSA-N	377.331	5.243	5	1	GKBF	
COc1ccc2c(CN3CCCC[C@H]3C)cc3cc(OC)c(OC)cc3c2c1	28565981	OKKDPOYOWHNUFM-MRXNPFEDSA-N	379.500	5.393	5	1	GKBF	
CCN(CC)CCCNc1nccc2c(C)c3c(cc12)c1cc(O)ccc1n3C	29545363	OYZBTIPWPWHPIB-UHFFFAOYSA-N	390.531	5.038	5	1	GKBF	
CCN(CC)CCC[C@@H](C)Nc1ccc2cc3c4ccccc4nc-3n(C)c2c1	101691223	QTWSBHBHMVBKDR-GOSISDBHSA-N	388.559	5.754	5	1	GKBF	
O=[N+]([O-])c1cc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2cc1Cl	587051467	SMOVVPQQDCTVOL-YUMQZZPRSA-N	382.634	5.702	5	1	GKBF	
CC(C)c1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C(=O)C(F)(F)F)cc1	587645009	HGNJUQKRODMEGV-UHFFFAOYSA-N	376.334	5.612	5	1	GKBF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	587929803	LQWPCEACTLKNKX-OSPHWJPCSA-N	380.451	5.113	5	1	GKBF	
COc1cc(-c2ccc(-c3ccccc3)cc2)cc2c3ccccc3c[n+](C)c12	1857538227	ZQYYOTVPEFMIHP-UHFFFAOYSA-N	376.479	6.160	5	1	GKBF	
C[N+](C)(C)CCO[P@](=O)(O)OCCCCC=C1CCCCCCCCC1	29134165	KPRGVVATJNBTQX-UHFFFAOYSA-O	390.525	5.447	5	1	GKBF	
O[C@H](C[C@H]1CCCCN1)c1cc2ccccc2c2cc(Br)ccc12	169339375	NVARMXJJIAMZCC-IIBYNOLFSA-N	384.317	5.321	5	1	GKBF	
Clc1cccc(/C=C\c2nc3c4ccccc4c4ccccc4c3[nH]2)c1Cl	587054606	PAVBEYNGHMTTLH-SEYXRHQNSA-N	389.285	7.347	5	1	GKBF	
Cc1c(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cccc1[N+](=O)[O-]	587261419	BGVZNIIGCZYJDZ-UHFFFAOYSA-N	386.436	5.723	5	1	GKBF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	587932674	XUBIGBDSJIITFS-IZHWHUGBSA-N	380.451	5.113	5	1	GKBF	
O=[N+]([O-])C[C@@H](c1ccc(F)cc1)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12	1857578534	WYUBIKKWGGXYPV-IBGZPJMESA-N	396.368	5.661	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cccc(Cl)c3[nH]2)cc([N+](=O)[O-])c1	587135970	UAQIMXKWJXBUBD-UHFFFAOYSA-N	381.794	5.906	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3cc(Br)ccc3[nH]2)o1	587264166	CKBGCXPPVBZMIS-UHFFFAOYSA-N	384.189	5.161	5	1	GKBF	
Cc1c(Cl)ccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c12	587273205	QQTHFMQDONDSGX-UHFFFAOYSA-N	379.803	5.892	5	1	GKBF	
C[C@H](c1ccc2oc3ccccc3c2c1)n1cc(-c2ccccc2[N+](=O)[O-])nn1	84758597	IBCAXQHCCQPGRQ-CQSZACIVSA-N	384.395	5.362	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1Cl	587047799	NOWNTUSJVQLADH-BENRWUELSA-N	399.837	6.601	5	1	GKBF	
Cc1[nH]c2cccc(F)c2c1-c1c([N+](=O)[O-])ccc(OCc2ccccc2)c1F	587634164	CHBGCVGUJCGURX-UHFFFAOYSA-N	394.377	5.909	5	1	GKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(F)c1	49808392	CXVVRTQQTVLRBH-HXUWFJFHSA-N	382.366	5.299	5	1	GKBF	
CC1(C)C[C@@H](c2ccc([N+](=O)[O-])cc2)c2cc(-c3cccc(O)c3)ccc2O1	169328466	MCIICVVXKNPVCM-NRFANRHFSA-N	375.424	5.660	5	1	GKBF	
Cc1ccc2c(c1)N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1C(=O)CC(C)(C)CC1=N2	169722114	ZBVGUGZNTDDCOP-LEWJYISDSA-N	377.444	5.148	5	1	GKBF	
CCOC(=O)c1c(-c2ccc(Cl)cc2Cl)[nH]c2cc([N+](=O)[O-])ccc12	587645187	YOZZQWWUVHTABJ-UHFFFAOYSA-N	379.199	5.227	5	1	GKBF	
CCCCN(CCCC)c1nc(O)c2c(n1)c(OC)cc1c3ccccc3oc12	653699916	NJWLDPLZWYULMQ-UHFFFAOYSA-N	393.487	5.650	5	1	GKBF	
COc1cc(-c2ccc3c(=O)c4ccccc4sc3c2)cc(OC)c1OC	61969066	VJWWPGQVEUJXCM-UHFFFAOYSA-N	378.449	5.108	5	3	GKBF	
O=C(O)c1ccc(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)s1	1911580332	DRSWBTBTNQFXOS-UHFFFAOYSA-N	378.452	7.164	5	1	GKBF	
Fc1cccc(Cl)c1-c1nc2c3ccc(Cl)cc3c3ccccc3c2[nH]1	45254985	VRYRXTPTQGLEIW-UHFFFAOYSA-N	381.237	6.982	5	1	GKBF	
CC(/C=C\C=C(C)\C=C\C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O	169300661	ZVKOASAVGLETCT-IZXGAXFNSA-N	380.484	5.722	5	1	GKBF	in-vitro
O=C(c1ccc(F)cc1)c1c(-c2ccc(F)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587645504	BSSPRSHHGFVWBE-UHFFFAOYSA-N	378.334	5.252	5	1	GKBF	
O=c1cc(NCC2CCCCC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12	1857581390	FOAIYXFOVLUMAW-UHFFFAOYSA-N	386.395	5.181	5	1	GKBF	
COc1ccc(CCCc2nc3c4ccccc4c4ccccc4c3[nH]2)c(OC)c1	587928287	AXMXDGWOLZNHBU-UHFFFAOYSA-N	396.490	6.062	5	1	GKBF	
C[C@@]1(c2cccc(C(F)(F)F)c2[N+](=O)[O-])c2c(F)cccc2C[C@H]2CCCN21	963094159	BNUWLCMTROLSID-BFUOFWGJSA-N	394.368	5.037	5	1	GKBF	
Cc1cc(Br)c2[nH]c(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1	587047730	LONCFXWQUJOZJS-HYXAFXHYSA-N	392.640	5.366	5	1	GKBF	
COc1cc2c3c(c1)O[C@](C)(c1ccc4c(ccc5ccccc54)c1)[C@@H](C2)C3=O	587445500	KGZDNKZBKCUUDD-BKMJKUGQSA-N	380.443	5.664	5	1	GKBF	
COC(=O)C=CC=CC=CC=CC=CC=CC=Cc1ccc(Cl)c(O)c1C	2356522801	UMRDFAWGXONLRR-UHFFFAOYSA-N	382.887	5.877	5	1	GKBF	
O=C(c1c(-c2ccc3ccccc3c2)[nH]c2cccc([N+](=O)[O-])c12)C(F)(F)F	587645053	IWGXAWKUEPHMHE-UHFFFAOYSA-N	384.313	5.641	5	1	GKBF	
COc1ccc(/C=C/c2cc(=O)oc3c2ccc2c(OC)cccc23)c(OC)c1	1857557300	OQVBMEWFLZXHAT-BQYQJAHWSA-N	388.419	5.142	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1c2ccccc2c(Cl)c2ccccc12	59796693	FJYLCWYIQRAGIY-JOCHJYFZSA-N	383.963	6.582	5	1	GKBF	
CCC(C)(C)c1ccc(OCc2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	587565994	ZBKNFOUPXKVUJY-UHFFFAOYSA-N	396.494	5.926	5	1	GKBF	
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)[C@]1(C)NCCc2cccc(-c3ccccc3)c21	962661796	ANVBNECOCJPZGV-OSPHWJPCSA-N	388.467	5.090	5	1	GKBF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1c[nH]c2ccc([N+](=O)[O-])cc12)C1CC1	963232325	RKTFPFAFWMHHEL-UPCLLVRISA-N	389.499	5.386	5	1	GKBF	
O=[N+]([O-])C[C@@H](c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12	1857566699	SUKVBSCBULHULM-SFHVURJKSA-N	396.368	5.661	5	1	GKBF	
CNc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1[N+](=O)[O-]	587104230	FLYIGACYEYSDAH-UHFFFAOYSA-N	381.391	5.063	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nc12	587111327	DYCILCNWGXYAIQ-UHFFFAOYSA-N	399.328	5.949	5	1	GKBF	
CCOc1ccc(OCC)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587778848	VMOWZMXUVCOQIU-UHFFFAOYSA-N	384.439	5.124	5	1	GKBF	
O=[N+]([O-])c1ccc([C@@H](c2c[nH]cc2-c2ccc(Cl)cc2)n2ccnc2)cc1	5974197	ZYDLLSCLUINMDN-FQEVSTJZSA-N	378.819	5.078	5	1	GKBF	
Cc1nc(-c2cnc(NC3CCCC3)nc2-c2ccc([N+](=O)[O-])cc2)sc1C	82174097	SVUUBUHPCAAHJM-UHFFFAOYSA-N	395.488	5.147	5	1	GKBF	
Fc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1C(F)(F)F	587098014	OMRNJLOCQRKBLQ-UHFFFAOYSA-N	380.344	6.694	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3ccnc(Cl)c3[nH]2)cc([N+](=O)[O-])c1	587135466	BYKRJNQFEPVREW-UHFFFAOYSA-N	382.782	5.301	5	1	GKBF	
O=C1C[C@H](c2ccccc2-c2ccc([N+](=O)[O-])cc2)Oc2c1ccc1c2CCCC1	587511662	IARQDUZZMXHSFO-XMMPIXPASA-N	399.446	5.847	5	1	GKBF	
COc1ccc(/C=C\Cc2nc3c4ccccc4c4ccccc4c3[nH]2)c(OC)c1	587929323	NBAOFDMTLPEHLT-FPLPWBNLSA-N	394.474	6.142	5	1	GKBF	
CC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c3oc4cccc(O)c4c(=O)c23)O1	15258143	DZEKDJJYJJYEFB-HSZRJFAPSA-N	378.424	5.268	5	1	GKBF	biogenic
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)O2	587378703	OYQBZEJMEVDVSY-LJQANCHMSA-N	398.802	5.105	5	1	GKBF	
O=[N+]([O-])c1ccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1	587159974	ZWMFMVJLLIQJSL-IBGZPJMESA-N	397.793	5.432	5	1	GKBF	
Cc1ccc2nc3ccccc3c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2c1	587523880	IAZCXLRADPLHMX-RUZDIDTESA-N	393.486	6.282	5	1	GKBF	
CCCCN(CCCC)C[C@@H](O)c1cc2ccccc2c2cc(Cl)ccc12	169339597	SOOUVKVXDCBANP-XMMPIXPASA-N	383.963	6.582	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1c3ccccc3nc3ccc(C)cc13)CC2=O	587489373	LOKFJGZRMUPPQV-XMMPIXPASA-N	397.474	6.061	5	1	GKBF	
COc1cccc(OCc2ccc(-c3nc4cc(C)c([N+](=O)[O-])cc4[nH]3)cc2)c1	587782629	WDOTXKKPXQNNDC-UHFFFAOYSA-N	389.411	5.034	5	1	GKBF	
O=C(Nc1cccc([N+](=O)[O-])c1)Nc1nc(-c2cc3ccccc3o2)cs1	473088677	PJNNFHPSCHLIHQ-UHFFFAOYSA-N	380.385	5.109	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(-c3ccccc3[N+](=O)[O-])s1)O2	587411660	UEHAYCNUDNAYLD-OAQYLSRUSA-N	394.452	5.095	5	1	GKBF	
CC1(C)COC(CCc2c(-c3ccccc3F)[nH]c3cc([N+](=O)[O-])ccc23)OC1	587645837	LPPLBUKNANTIIK-UHFFFAOYSA-N	398.434	5.214	5	1	GKBF	
O=[N+]([O-])c1ccc2sc3c(Nc4cccc(C(F)(F)F)c4)ncnc3c2c1	3815347	XUMLPLGHKIPVJA-UHFFFAOYSA-N	390.346	5.515	5	1	GKBF	
CCCCCCOc1c(OC)cc(/C=C/CCCC[N+](C)(C)C)cc1OC	13741642	YJULUOXGTQZDEM-NTCAYCPXSA-N	378.577	5.553	5	1	GKBF	
CC(C)=CCC/C(C)=C\Cc1c(O)cc(O)c2c(=O)c3cccc(O)c3oc12	15120715	PCKHKINJZFNYEO-UVTDQMKNSA-N	380.440	5.298	5	1	GKBF	endogenous,in-man
O=[N+]([O-])c1cc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2cc1Cl	587051463	SMOVVPQQDCTVOL-SFYZADRCSA-N	382.634	5.702	5	1	GKBF	
Cc1ccc(NC2(c3nc4cc5nc6ccccc6nc5cc4[nH]3)CCCC2)cc1	587236622	BMSOLVDOPARZJQ-UHFFFAOYSA-N	393.494	5.849	5	1	GKBF	
CC(C)=CCc1c2c(c3oc4c(O)cccc4c(=O)c3c1O)C=CC(C)(C)O2	14610232	WPZXDFBXPYQMFK-UHFFFAOYSA-N	378.424	5.050	5	1	GKBF	biogenic,in-vitro
CC1(C)CCC(C)(C)c2cc3c(cc21)c1ccccc1c(=O)n3Cc1ccccc1	49113363	NAYIEQCSNSNTLZ-UHFFFAOYSA-N	395.546	6.552	5	1	GKBF	
O=C(c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc([N+](=O)[O-])ccc12)C(F)F	587646172	KWVRAQMHJNTDSY-UHFFFAOYSA-N	385.153	5.498	5	1	GKBF	
COc1ccc(C[C@H](C)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1OC	587925187	CCQVCPIQZPHYQY-INIZCTEOSA-N	396.490	6.233	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1cc2ccccc2c2ccc(Cl)cc12	169332933	WOIVWFFUQKOJQL-DEOSSOPVSA-N	383.963	6.582	5	1	GKBF	
O=C1c2cccc(Cl)c2[C@@H](Cc2ccc([N+](=O)[O-])cc2)c2cccc(Cl)c21	64274756	ILISUUKRYNHDLL-INIZCTEOSA-N	398.245	5.821	5	1	GKBF	
COc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1[N+](=O)[O-]	587097730	JVBSEFUHZBZZMQ-UHFFFAOYSA-N	396.402	5.338	5	1	GKBF	
FC(F)COc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)n1	587124757	OZHAXGUFYRWHBY-UHFFFAOYSA-N	375.378	5.575	5	1	GKBF	
CCCc1c(-c2ccc(Br)cc2F)[nH]c2cc([N+](=O)[O-])ccc12	587645401	AEDCPYZJJULBFD-UHFFFAOYSA-N	377.213	5.597	5	1	GKBF	
C[Si](C)(C)CNc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12	195386605	UQHWJQAUNCBWQX-UHFFFAOYSA-N	395.582	6.597	5	1	GKBF	
CC(=O)c1ccc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2c1	587135600	JKERIYRPGVWRMX-UHFFFAOYSA-N	389.386	5.455	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cc(Cl)c(F)cc3[nH]2)cc([N+](=O)[O-])c1	587135911	RSCDDPIVEXRQPZ-UHFFFAOYSA-N	399.784	6.045	5	1	GKBF	
C[C@H](Oc1ccc2ccccc2c1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587951785	QYLHQCFGLYBPAK-HNNXBMFYSA-N	390.446	5.953	5	1	GKBF	
O=c1c2ccccc2n(Cc2ccccc2)c2cccc(OCc3ccccc3)c12	64559915	XHRFHNMOCXXPKN-UHFFFAOYSA-N	391.470	5.782	5	1	GKBF	
Clc1ccccc1-c1nc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)co1	587060652	LKLNPYRHNJNWAC-UHFFFAOYSA-N	397.825	5.635	5	1	GKBF	
CCCCc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587646655	ZLKZJKFMHQVKHT-UHFFFAOYSA-N	378.350	5.984	5	1	GKBF	
Cc1c(-c2nc3ccc(Cl)c(C)c3[nH]2)cc(Br)cc1[N+](=O)[O-]	586979989	LUHOABGJDVFVJC-UHFFFAOYSA-N	380.629	5.171	5	1	GKBF	
O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc([N+](=O)[O-])cc2)o1	35259927	HSRNGWUJIIATGJ-UHFFFAOYSA-N	378.428	5.626	5	1	GKBF	
Cc1ccc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1C(F)(F)F	587095874	YIFDZAJGSZCYRK-UHFFFAOYSA-N	390.408	6.787	5	1	GKBF	
Fc1cccc(C2(F)CC(c3nc4c5cccnc5c5ncccc5c4[nH]3)C2)c1	587131947	XTLATNUDCAHMHT-UHFFFAOYSA-N	386.405	5.541	5	1	GKBF	
CCOc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1[N+](=O)[O-]	68584032	LPBGVMMUNUAXLR-UHFFFAOYSA-N	391.452	6.014	5	1	GKBF	biogenic
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc3cc4ccccc4cc3c1)CC2=O	587491697	YNFJAVJHNOZHDC-HHHXNRCGSA-N	396.486	6.532	5	1	GKBF	
O=c1cc(NC2CCN(Cc3ccccc3)CC2)c2ccc3ccccc3c2o1	84602279	ZNGDKSVBZJGAKH-UHFFFAOYSA-N	384.479	5.023	5	1	GKBF	
Cc1cc(=O)oc2cc(Oc3cc(Cl)nc4c3ccc3ccccc34)ccc12	98084001	ZXUCJCWXNGHLTG-UHFFFAOYSA-N	387.822	6.249	5	1	GKBF	
CCN(CC)CCCNc1c2nc3c(F)cc(F)cc3c-2n(C)c2ccccc12	169721031	LXNAENTZLBVGAE-UHFFFAOYSA-N	396.485	5.253	5	1	GKBF	
CC1(C)[C@@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4)cc3)[C@H]1C2	95564558	CCPSKGNIXBUQQY-ISKFKSNPSA-N	380.983	6.576	5	1	GKBF	
CC(C)=CCc1c(O)cc2oc3c(O)ccc(CCC(C)(C)C)c3c(=O)c2c1O	238733823	ZRPYRRXCGTXJMP-UHFFFAOYSA-N	396.483	5.550	5	1	GKBF	
Cc1ccc2c(ccc3nc(-c4cncc(-c5cccc([N+](=O)[O-])c5)c4)[nH]c32)n1	587270864	VJGBETHJPCHCLU-UHFFFAOYSA-N	381.395	5.057	5	1	GKBF	
O=[N+]([O-])c1cc2c(O)c(-c3cc(Cl)cc(Cl)c3)c(O)nc2cc1Cl	36185268	XDIVANFVXPYFAH-UHFFFAOYSA-N	385.590	5.181	5	1	GKBF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2c1	587642801	WBPXDWVBHPFWPE-LLVKDONJSA-N	376.378	6.584	5	1	GKBF	
Cc1ccc2c3c(cc(-c4ccc(F)cc4[N+](=O)[O-])nc13)-c1ccccc1C2=O	586996145	PROLMCGDDOVSCI-UHFFFAOYSA-N	384.366	5.469	5	1	GKBF	
c1ccc(Cc2ncc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)s2)cc1	587021843	PVHLPIHBNJXYGD-UHFFFAOYSA-N	393.475	5.374	5	1	GKBF	
CCN(CC)CCCn1c2ccccc2c2sc3cc(OC)ccc3c(=O)c21	43062620	FWGQRTOFUZYAPR-UHFFFAOYSA-N	394.540	5.110	5	1	GKBF	
Cn1c2c3ccc(Cl)cc3nc-2c(NC2CCNCC2)c2ccc(Cl)cc21	169729264	AOTGCIJSXXDNQY-UHFFFAOYSA-N	399.325	5.302	5	1	GKBF	
CC(C)NC(=O)OCc1ccc(Oc2c3ccccc3nc3ccccc23)cc1	13603432	VUWVZQZPZYORQJ-UHFFFAOYSA-N	386.451	5.815	5	1	GKBF	
COc1cc2nc(-c3cc([N+](=O)[O-])ccc3SCC(C)C)[nH]c2cc1Cl	586968563	FTQWSTOABRCKAL-UHFFFAOYSA-N	391.880	5.548	5	1	GKBF	
Fc1ccc2[nH]c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c(Cl)c2c1	587175692	YLIWMKZXCCBGQS-UHFFFAOYSA-N	387.805	5.600	5	1	GKBF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587949757	AOBLKLWHSUAMIJ-NVBFEUDRSA-N	396.285	5.280	5	1	GKBF	
Oc1c(-c2ccccc2)cccc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	586896888	LJOVYIWFCQZRML-UHFFFAOYSA-N	388.430	5.699	5	1	GKBF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c1	587269797	GXRANQPSWFFNSE-UHFFFAOYSA-N	384.317	5.219	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@](C)(c1c3ccccc3cc3ccccc13)CC2=O	587489840	PWIUTODFXNYXEW-MHZLTWQESA-N	396.486	6.532	5	1	GKBF	
C[C@]1(Cc2ccc(Cl)cc2[N+](=O)[O-])CC(=O)c2ccc3c(c2O1)CCCC3	587504695	XSUBHJOKNAITMY-NRFANRHFSA-N	385.847	5.094	5	1	GKBF	
CC(C)(c1ccc([N+](=O)[O-])cc1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587513377	RUMROUXKSWDOTQ-QHCPKHFHSA-N	379.456	5.175	5	1	GKBF	
O=C(c1c(-c2cccc3ccccc23)[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)F	587645376	SNBFATWLFBAJPA-UHFFFAOYSA-N	384.313	5.641	5	1	GKBF	
COc1c(N)cc2oc3ccc(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C	169345097	YJWOTQXFAVACBO-UHFFFAOYSA-N	397.515	5.420	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1	586969536	UXMZONFRXQYMIR-UHFFFAOYSA-N	397.834	5.818	5	1	GKBF	
Cc1cc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2cc1Br	587139846	PTZSVJLKGHQAJI-UHFFFAOYSA-N	384.592	5.002	5	1	GKBF	
Cc1cc2[nH]c(-c3cc4ccccc4cc3NC(=O)C(C)C)nc2cc1[N+](=O)[O-]	587247179	JDJJKWXBVCFDEH-UHFFFAOYSA-N	388.427	5.194	5	1	GKBF	
Cc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C(=O)c2cccc(F)c2)c(O)c1	587646228	XSEZNODVNCMNQZ-UHFFFAOYSA-N	390.370	5.127	5	1	GKBF	
O=[N+]([O-])c1cccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2nc3ccccc3[nH]2)c1	587647942	UVUFTLJKUOJXSN-UHFFFAOYSA-N	399.366	5.195	5	1	GKBF	
C[C@H]1CCCCN1CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21	66075872	BOGQBTKTOYHFKZ-SFHVURJKSA-N	394.522	5.765	5	1	GKBF	
Cc1c(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980019	MYFWFEKBNNOLQU-UHFFFAOYSA-N	388.265	5.507	5	1	GKBF	
Fc1cc(Br)ccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1	587142737	MSGAVPPWAABXEI-UHFFFAOYSA-N	391.243	6.438	5	1	GKBF	
O=C1c2cccc(Cl)c2C(Cc2cccc([N+](=O)[O-])c2)c2c(Cl)cccc21	64436265	UXAFDHJWAMGHJO-UHFFFAOYSA-N	398.245	5.821	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3cc(Oc4ccccc4)ccc3[nH]2)o1	587264157	CFYDRFAWVMCHEM-UHFFFAOYSA-N	397.390	6.190	5	1	GKBF	
C(=C/c1ccccc1)\CN1CCN(c2nc3ccccc3c3ccccc23)CC1	103264620	OMFHIGAEFZMMFG-DHZHZOJOSA-N	379.507	5.223	5	1	GKBF	
CC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3	587504882	IPKKZYLUPWVPNB-NRFANRHFSA-N	385.847	5.398	5	1	GKBF	
CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)c(=O)c1cccc(O)c1n2C	15261893	FAGMTKNQSPGJIT-RVDMUPIBSA-N	393.483	5.044	5	1	GKBF	
COc1ccc(C[N+]23C(CC[C@H]2c2ccccc2)CC[C@H]3c2ccccc2)cc1	73336788	IESNHFVYUFDAFQ-RUJLQLILSA-N	384.543	6.451	5	1	GKBF	
Cc1nc(-c2cnc(NC3CCCC3)nc2-c2cccc([N+](=O)[O-])c2)sc1C	82163439	AIDPNRQPZDWFNI-UHFFFAOYSA-N	395.488	5.147	5	1	GKBF	
CC[C@H](C)c1ccc2[nH]c(C(C)C)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2c1	587643076	QWBNXVAJSAVIBK-AWEZNQCLSA-N	379.460	5.965	5	1	GKBF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2cc3cc([N+](=O)[O-])ccc3o2)N1	962963703	WXTQSKYYLCUCAD-PEBXRYMYSA-N	375.428	5.010	5	1	GKBF	
CCOP(=O)(OCC)[C@@H](Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1	5839147	RZTGUESPNWQMKU-QGZVFWFLSA-N	382.328	5.111	5	1	GKBF	
CCc1ccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1Br	586977650	OCCPWBAZASFLGI-UHFFFAOYSA-N	380.629	5.116	5	1	GKBF	
Cc1c(F)cccc1-c1cc(-c2nc3cncc(Cl)c3[nH]2)cc([N+](=O)[O-])c1	587135904	RNGGSHKGQBPDHM-UHFFFAOYSA-N	382.782	5.301	5	1	GKBF	
CCC[N+]1(C)[C@H]2CC[C@@H]1CC(O[C@H]1c3ccccc3CSc3ccccc31)C2	4214472	PSQHALLZUQLPFH-VVQKTOLMSA-N	394.604	5.948	5	1	GKBF	in-man
COc1ccc2c(CN3CCCC[C@@H]3C)cc3cc(OC)c(OC)cc3c2c1	28565757	OKKDPOYOWHNUFM-INIZCTEOSA-N	379.500	5.393	5	1	GKBF	
Cc1cnc(-c2cnc(NCC3CCCCC3)nc2-c2cccc([N+](=O)[O-])c2)o1	82163522	AINGWLLGVRYHDE-UHFFFAOYSA-N	393.447	5.007	5	1	GKBF	
Cc1ccc2c(Cc3nn4cc(-c5ccc([N+](=O)[O-])cc5)nc4s3)coc2c1	40422638	AHGJVKOABMANCX-UHFFFAOYSA-N	390.424	5.011	5	1	GKBF	
CC[C@H](N)COc1ccccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21	1857590026	DNZUBAQXFCURPS-KRWDZBQOSA-N	386.451	5.280	5	1	GKBF	
O=C1C[C@H](c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)Oc2c1ccc1c2CCCC1	587505534	HQKXRTZZXAWEOZ-GOSISDBHSA-N	391.345	5.199	5	1	GKBF	
COc1ccc(-c2cccc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c2C)c(OC)c1	587930185	QSUYNRIXMCTEDE-UHFFFAOYSA-N	389.411	5.131	5	1	GKBF	
O=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1	473089064	QRPSNKDWOXAPML-UHFFFAOYSA-N	398.375	5.248	5	1	GKBF	
Cc1ccc2c3c(cc(-c4cc([N+](=O)[O-])ccc4O)nc13)-c1ccccc1C2=O	587099037	WBOWCJOSOGMRMU-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
C[C@]1(c2ccc3ccc4ccccc4c3c2)CC(=O)c2ccc3c(c2O1)CCCC3	587524669	PQFWWKTUGYTCCN-MUUNZHRXSA-N	392.498	6.752	5	1	GKBF	
O=c1cc(-c2ccccc2I)oc2ccc3ccccc3c12	1857770038	LHEQRUQXBVZZKH-UHFFFAOYSA-N	398.199	5.218	5	1	GKBF	
CC(C)NC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12	73142257	QBGYLZQNONTKJL-UHFFFAOYSA-N	390.874	5.318	5	1	GKBF	
Cc1ccc2c([C@H](O)C[C@H]3CCCCN3)cc3ccc(C(F)(F)F)cc3c2c1	169339198	KTTOEPYOSIQWAR-VGOFRKELSA-N	387.445	5.886	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc3ncccc3c2[nH]1	586974011	SWMTYKHXDKJUGN-UHFFFAOYSA-N	378.457	5.434	5	1	GKBF	
O=C1C[C@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])Oc2c1ccc1c2CCCC1	587506730	LDYQEGLTSDETGI-GOSISDBHSA-N	391.345	5.199	5	1	GKBF	
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC(=O)O	2356431075	BYCCROCAWYNZBN-UHFFFAOYSA-N	392.583	7.827	5	1	GKBF	
Cc1cnc(-c2cnc(N[C@H]3CCCC[C@H]3C)nc2-c2cccc([N+](=O)[O-])c2)o1	82163481	PNIRGPHRNWRJFB-ACJLOTCBSA-N	393.447	5.006	5	1	GKBF	
OCCCCCCCCCCCc1nc2cc3nc4ccccc4nc3cc2[nH]1	586894392	CIWRYKFUYUZWBQ-UHFFFAOYSA-N	390.531	5.705	5	1	GKBF	
CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccccc4)c(Cl)c3)[C@@H]1C2	95564654	JVNITWGXWIZSHA-GMAHTHKFSA-N	380.983	6.576	5	1	GKBF	
CC(=O)c1cc2oc3cc(=O)c4cc(C(C)C)cc5oc6cc(=O)c(c1)c2c6c3c54	146029855	LEFJRUHJUGVKEA-UHFFFAOYSA-N	396.398	5.561	5	1	GKBF	
O=c1c2ccc3ccccc3c2oc(=S)n1-c1ccc([N+](=O)[O-])cc1Cl	169323640	PJWKJTMWYYVAAD-UHFFFAOYSA-N	384.800	5.028	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3cc(Br)cc(F)c3[nH]2)ccc1Cl	587048031	PHBXWFDENDAHFO-DUXPYHPUSA-N	396.603	5.197	5	1	GKBF	
Cc1cc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2cc1F	587135986	UQAUFKDIEBMKOT-UHFFFAOYSA-N	379.366	5.700	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@H](c1cc([N+](=O)[O-])ccc1SCC)CC2=O	587494380	WZHJKUJGZUXDKI-GOSISDBHSA-N	387.457	5.071	5	1	GKBF	
CC(C)c1cc2oc3cc(=O)c4cc(C(C)C)cc5oc6cc(=O)c(c1)c2c6c3c54	15119203	YFUBUFGOLPKQHT-UHFFFAOYSA-N	396.442	6.481	5	1	GKBF	biogenic
Fc1cc2c(c(Cc3nc4c5ccccc5c5ccccc5c4[nH]3)c1)OCOC2	587171594	POMPWXUHQQOCGQ-UHFFFAOYSA-N	384.410	5.466	5	1	GKBF	
CCCCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1[N+](=O)[O-]	587509812	JKAXOKKCGGAASH-JOCHJYFZSA-N	395.455	5.359	5	1	GKBF	
COc1ccc2c(c1)CCC=C2Cc1nc2cc3nc4ccccc4nc3cc2[nH]1	587933978	CJEWOLLVIFYYQA-UHFFFAOYSA-N	392.462	5.240	5	1	GKBF	
CCCCNCCCOc1ccc2c(=O)c3cc(Cl)c(Cl)cc3[nH]c2c1	1857535412	UEBTYLAAWCQHGF-UHFFFAOYSA-N	393.314	5.147	5	1	GKBF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO)C(C)(C)C[C@H](O)C1	14594131	IXMBIKPYQQTHKK-DSCCSKJLSA-N	396.615	6.764	5	1	GKBF	endogenous,in-man
Clc1ccc(CC2(c3nc4c5cccnc5c5ncccc5c4[nH]3)CC2)cc1	587073437	IQMQIJUKSVPUNU-UHFFFAOYSA-N	384.870	5.587	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c3ccccc3c(Cl)c3ccccc13)O2	587380278	SKLVJTBOHDACRF-OAQYLSRUSA-N	387.866	6.244	5	1	GKBF	
Cc1cc(C(O)(C[C@@H]2C[C@@H]3CC[C@H](C2)[N+]3(C)C)c2csc(C)c2)cs1	103235726	HUZZFQHMHDDOBG-PDFPEKILSA-N	376.611	5.070	5	1	GKBF	
O=C1C[C@@H](c2cccc3ccc4ccccc4c23)Oc2c1ccc1c2CCCC1	587527973	YCTCFZIUMUQWJF-VWLOTQADSA-N	378.471	6.578	5	1	GKBF	
O=C(C[C@H](Sc1ccc(Cl)cc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1	72116510	OEMQTIRTFZWHRT-NRFANRHFSA-N	397.883	6.355	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1	587110484	ZAMIWFZWZGYJBW-UHFFFAOYSA-N	389.255	5.100	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cccc(C(C)(C)C)c2[nH]1	586974952	YWNAJYKDQJPWFG-UHFFFAOYSA-N	383.517	6.184	5	1	GKBF	
COc1ccc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2c1	587136267	FGWKYBZYZFVXIP-UHFFFAOYSA-N	377.375	5.261	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)c(-c3ccc(N4CCOCC4)cc3)c12	587648325	CMAMEGFULULYDF-UHFFFAOYSA-N	399.450	5.247	5	1	GKBF	
COc1ccc(CCCc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1OC	587925836	QPOLZTUMPAQANJ-UHFFFAOYSA-N	396.490	6.062	5	1	GKBF	
Oc1c(-c2ccccc2)cccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	586897103	QYWYOPUWDCIMCM-UHFFFAOYSA-N	388.430	5.699	5	1	GKBF	
Cc1c(-c2nc3cc(Cl)c(F)cc3[nH]2)cc(Br)cc1[N+](=O)[O-]	586980398	WZVAIBPSKQLZJX-UHFFFAOYSA-N	384.592	5.002	5	1	GKBF	
Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]	587624998	YJAFRHIPQROMSJ-UHFFFAOYSA-N	378.215	5.252	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2c(Cl)cnc(Cl)c2[nH]1	586969151	NVEASGJENOSJMY-UHFFFAOYSA-N	397.287	5.588	5	1	GKBF	
C[C@@]1(c2ccc3cc4ccccc4cc3c2)CC(=O)c2ccc3c(c2O1)CCCC3	587526395	VEGQOBWPDOHOKE-NDEPHWFRSA-N	392.498	6.752	5	1	GKBF	
COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2-c2ccc(Cl)cc2)cc1	587644599	GZIQOJOOZWOXRH-UHFFFAOYSA-N	378.815	6.072	5	1	GKBF	
CCCCCCOc1c(OC)cc(/C=C\CCCC[N+](C)(C)C)cc1OC	95564592	YJULUOXGTQZDEM-QINSGFPZSA-N	378.577	5.553	5	1	GKBF	
Fc1cc(Br)cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587160875	HNDMCDNIAZUFEV-UHFFFAOYSA-N	391.243	6.438	5	1	GKBF	
C[C@@H](SCc1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	586962890	IUCRJAQKXVMDAK-SNVBAGLBSA-N	392.278	5.228	5	1	GKBF	
COc1ccc(CCNc2nc3ccccc3c3[nH]c4ccccc4c23)cc1OC	45388825	QPLKYWUHABWZHD-UHFFFAOYSA-N	397.478	5.541	5	1	GKBF	
Cc1cc(OCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl	59721750	BUGFXLVPTVZRIX-UHFFFAOYSA-N	395.907	5.319	5	1	GKBF	
COc1ccc2c(=O)c3c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c3oc2c1	238778513	KPBQESSNJQLWPW-UHFFFAOYSA-N	394.467	5.383	5	1	GKBF	
O=c1oc2cc(OCc3cc4c5c(cccc5n3)CC4)ccc2c2ccccc12	587216577	GABPVXYPUOHCMG-UHFFFAOYSA-N	379.415	5.172	5	1	GKBF	
O=C1C[C@@H](c2ccccc2-c2cccc([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587510446	ANDRQXPZQIFELB-DEOSSOPVSA-N	399.446	5.847	5	1	GKBF	
Oc1ccc(-c2cccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c2)cc1	586899181	XRELIVWPMPILIS-UHFFFAOYSA-N	388.430	5.699	5	1	GKBF	
Cc1cccc2cc(-c3nc4ccccc4c4nc5ccccc5n34)c(=O)oc12	66259336	OCHBXVIJIKCEDR-UHFFFAOYSA-N	377.403	5.118	5	1	GKBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2ccccc2c2cc(Br)ccc12	169339373	NVARMXJJIAMZCC-IERDGZPVSA-N	384.317	5.321	5	1	GKBF	
O[C@H](CNC1CCCCC1)c1cc2ccc(Cl)cc2c2cc(Cl)ccc12	169339416	YNGQZMMSXRJROH-JOCHJYFZSA-N	388.338	6.256	5	1	GKBF	
Clc1ccc(C2=C[C@@H](c3nc4c5ccccc5c5ccccc5c4[nH]3)ON2)cc1	587076065	HRBFXVYMNQSVJJ-NRFANRHFSA-N	397.865	6.140	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc3cc4ccccc4cc3c1)CC2=O	587491698	YNFJAVJHNOZHDC-MHZLTWQESA-N	396.486	6.532	5	1	GKBF	
CC(C=CC=C(C)C=CC(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O	2356449081	ZVKOASAVGLETCT-UHFFFAOYSA-N	380.484	5.722	5	1	GKBF	
Cc1ccc2ccccc2c1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	586883820	ODYBCYYDCSNXFR-UHFFFAOYSA-N	382.217	5.362	5	1	GKBF	
Cn1cc(-c2ncc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)s2)cn1	587021627	NERXWJIWHFHDOC-UHFFFAOYSA-N	381.464	5.393	5	1	GKBF	
O=C1C[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)Oc2c1ccc1c2CCCC1	587513464	TYERVTDAELKWPQ-JOCHJYFZSA-N	389.407	5.440	5	1	GKBF	
COc1ccc2c3c(c4cc(OC(C)C)c(OC)cc4c2c1)C[C@@H]1CCCN1C3	28817909	BXQUEIYFQXNLLH-INIZCTEOSA-N	391.511	5.318	5	1	GKBF	
C[N+](C)(CC1=CCCCCCC1)Cc1ccc(I)cc1	95560508	ZYTGXTVTAKFJQV-UHFFFAOYSA-N	384.325	5.148	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C/c2nc3cc(F)cc(Br)c3[nH]2)ccc1Cl	587047133	CNECKVOBAWJGHB-DUXPYHPUSA-N	396.603	5.197	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-c3ccc(N4CCOCC4)cc3)c(-c3ccccc3)[nH]c2c1	587648489	FSDMGEOFKJJQOA-UHFFFAOYSA-N	399.450	5.247	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc3c(ccc4ccccc43)c1)CC2=O	587488675	KJJVNXQANILDEU-HHHXNRCGSA-N	396.486	6.532	5	1	GKBF	
Cc1nc(-c2ccccc2)sc1Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587010927	FSHYDBMRECTQMP-UHFFFAOYSA-N	384.848	5.147	5	1	GKBF	
CC(C)c1cc(C(C)C)c(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c(C(C)C)c1	587278930	BDLLAAQNQVQXFG-UHFFFAOYSA-N	393.483	6.942	5	1	GKBF	
Cc1c(C)c2c(c(-c3cc(-c4ccc([N+](=O)[O-])cc4)no3)c1O)CCC(C)(C)O2	72111971	OXIFVYKXKBRKAZ-UHFFFAOYSA-N	394.427	5.343	5	1	GKBF	
O=[N+]([O-])c1ccc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc2c1	587069491	DSAWWODDJGFKHY-UHFFFAOYSA-N	379.803	5.371	5	1	GKBF	
C[C@]1(c2ccc3cc4ccccc4cc3c2)CC(=O)c2ccc3c(c2O1)CCCC3	587526392	VEGQOBWPDOHOKE-MUUNZHRXSA-N	392.498	6.752	5	1	GKBF	
CCN(CC)CCC[C@@H](C)Nc1ccc2nc3n(C)c4ccccc4cc-3c2c1	101610953	MKXRPWVNJHELLK-GOSISDBHSA-N	388.559	5.754	5	1	GKBF	
CC(C)(C)c1ccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2n1	587272596	VXEILRRSUXJPGU-UHFFFAOYSA-N	388.427	5.623	5	1	GKBF	
C[N+](C)(CCCCOc1ccccc1Cl)Cc1ccc(Br)o1	169318421	UIJHUBNYCQFHBR-UHFFFAOYSA-N	387.725	5.131	5	1	GKBF	
C[C@H](Oc1ccc(F)c(F)c1)c1nc2c3cccnc3c3ncccc3c2[nH]1	587149362	GLGZKQIVIWTRGY-NSHDSACASA-N	376.366	5.078	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1	586969373	QUIQLHPZDPNLGY-UHFFFAOYSA-N	399.369	5.443	5	1	GKBF	
O=[N+]([O-])c1cccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12	587159107	MOUMTJZRUXIDIZ-LJQANCHMSA-N	397.793	5.432	5	1	GKBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1CN(Cc1ccccc1)C(=O)OC(C)(C)C	587647341	WPVPRAFUCUCWAA-UHFFFAOYSA-N	395.459	5.322	5	1	GKBF	
COc1ccc(/C=C/Cc2nc3c4ccccc4c4ccccc4c3[nH]2)c(OC)c1	587929322	NBAOFDMTLPEHLT-BQYQJAHWSA-N	394.474	6.142	5	1	GKBF	
CC1=C(CC[N+]2(C)CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12	1857551029	MAMISSATSCTLNX-VFCFBJKWSA-N	396.554	6.034	5	1	GKBF	
CC(=O)c1ccc(-c2cccc(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c2)cc1	586879573	HJDSCEDPQOSTNJ-UHFFFAOYSA-N	375.359	5.147	5	1	GKBF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587068504	BWWRIRYMQXAQHI-OAHLLOKOSA-N	398.893	6.899	5	1	GKBF	
CC(=O)c1ccc(-c2cc(-c3nc4cccc([N+](=O)[O-])c4[nH]3)ccc2F)cc1	587139321	GMPVHNBQOVUOKO-UHFFFAOYSA-N	375.359	5.147	5	1	GKBF	
CC(C)(C)C(=O)Nc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587241506	DTFGXQWLQWHFAD-UHFFFAOYSA-N	393.490	6.521	5	1	GKBF	
O=c1oc2c3ccc4ccccc4c3n(CCN3CCCCC3)c2c2ccccc12	1625571	XLUCVJLZHHFLPI-UHFFFAOYSA-N	396.490	5.540	5	1	GKBF	
O=C(Nc1cc(Cl)ccc1Sc1ccccc1)c1ccc([N+](=O)[O-])cc1	13677730	STCXDCJXIRPBMF-UHFFFAOYSA-N	384.844	5.652	5	1	GKBF	
CC(C)c1ccccc1Sc1c(O)cc(-c2cccc([N+](=O)[O-])c2)oc1=O	36124560	BHRDFGRRCRBTNY-UHFFFAOYSA-N	383.425	5.195	5	1	GKBF	
CCCCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21	72316604	NVAPCERQXKPLTK-UHFFFAOYSA-N	389.455	5.867	5	1	GKBF	
CC[C@@H](C)Sc1nc2c3ccccc3nc-2c(O)n1-c1ccc([N+](=O)[O-])cc1	100705995	YXQUEVSIBDDFCB-GFCCVEGCSA-N	394.456	5.030	5	1	GKBF	
CC[N+](C)(C)[C@@H]1C=C2C=C[C@@H]3[C@H]4CC[C@H]5[C@@H](C)N(C)C[C@@]45CC[C@H]3[C@@]2(C)CC1	261506603	GGXDVUAOXCBCBN-VDKGPWSZSA-N	383.644	5.120	5	1	GKBF	
COc1ccc(-c2cc3cc(F)ccc3nc2/C=C/c2ccc([N+](=O)[O-])o2)cc1	299822889	PREOCSFRFSFMHV-JXMROGBWSA-N	390.370	5.721	5	1	GKBF	
Cc1cc([N+](=O)[O-])ccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586986584	DBJPWKHLTWYGPJ-UHFFFAOYSA-N	382.375	5.035	5	1	GKBF	
Cc1[nH]c2c(C)cc(Cl)cc2c1-c1ccc(OC(F)(F)F)cc1[N+](=O)[O-]	587624966	XJTSVPRPWLPFCZ-UHFFFAOYSA-N	384.741	5.912	5	1	GKBF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587949755	AOBLKLWHSUAMIJ-GMXABZIVSA-N	396.285	5.280	5	1	GKBF	
COc1c(/C=C/C(C)C)c(O)c2c(=O)c3cccc(O)c3[nH]c2c1CC=C(C)C	40874840	OGGCFHYBYKFLLD-ZRDIBKRKSA-N	393.483	5.279	5	1	GKBF	
O=[N+]([O-])c1cc(O)c2cc(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2c1	72113561	ONMLWUPTHSNGMA-UHFFFAOYSA-N	378.815	5.624	5	1	GKBF	
O=[N+]([O-])c1cncc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc12	587049457	ADRGQAQYKCWUCP-UHFFFAOYSA-N	375.171	5.100	5	1	GKBF	
O=C(c1ccc(Cl)c(Cl)c1)c1c(C(F)F)[nH]c2cccc([N+](=O)[O-])c12	587646238	LYCRJBBTYIKVAW-UHFFFAOYSA-N	385.153	5.552	5	1	GKBF	
O=C1c2cc(F)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(F)cc1F	653831385	JYACLNLQPJBHSY-UHFFFAOYSA-N	386.285	5.096	5	1	GKBF	
CCC(C)=CCc1c(OC)c(OC)cc2oc3cc4occc4c(O)c3c(=O)c12	2356504483	TVYFVYALLYHWDF-UHFFFAOYSA-N	394.423	5.314	5	1	GKBF	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Cl)cc2)cc1	28367407	XGUQGNVDTKBNSS-UHFFFAOYSA-N	398.802	5.301	5	1	GKBF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)c1ccccc1-c1ccc([N+](=O)[O-])cc12	962946706	ILQHHMYIWBIRNF-MQNRADLISA-N	395.462	5.273	5	1	GKBF	
Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1)C(C)(C)CCC2(C)C	45254115	MKYCVCZNDBWANE-UHFFFAOYSA-N	395.455	5.181	5	1	GKBF	
Cc1ccc2c3c(cc(-c4ccc(F)c([N+](=O)[O-])c4)nc13)-c1ccccc1C2=O	586994816	FJZLUZDMHDRMEC-UHFFFAOYSA-N	384.366	5.469	5	1	GKBF	
C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4c([N+](=O)[O-])cccc4[nH]3)c21	587030705	KAEDLDCPKKNBKV-GFCCVEGCSA-N	378.457	5.430	5	1	GKBF	
O=[N+]([O-])c1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2)cc1	1857773966	WRLVVGVTLMBILM-XMMPIXPASA-N	383.451	5.224	5	1	GKBF	
CCCN(CCC)CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21	66078805	NNWGQCSGKTXSLW-UHFFFAOYSA-N	396.538	6.013	5	1	GKBF	
CC1(C)[C@H]2CC[C@@H](C[N+](C)(C)Cc3ccc(-c4cccc(Cl)c4)cc3)[C@@H]1C2	95564652	QSRCYHJZBYUXSN-FIXSFTCYSA-N	382.999	6.656	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1nc3ccccc3c3ncccc13)CC2=O	587484367	NYLUYZYRMKYZBE-NRFANRHFSA-N	384.435	5.148	5	1	GKBF	
O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12	587645013	HLLHXEDSBUPCGH-UHFFFAOYSA-N	384.313	5.479	5	1	GKBF	
CCCc1c(-c2cc(Br)ccc2F)[nH]c2cc([N+](=O)[O-])ccc12	587645951	GBNYCWOZTCXWBA-UHFFFAOYSA-N	377.213	5.597	5	1	GKBF	
O=c1oc2ccccc2c2oc3ccc4c(c3c12)CN(C1CCCCC1)CO4	1772607482	OGTIHCVTDWUCAY-UHFFFAOYSA-N	375.424	5.177	5	1	GKBF	
O=[N+]([O-])c1cc(Cl)ccc1Nc1nc(-c2ccc3ccccc3c2)cs1	299833806	IRQAMCMWTCDUEC-UHFFFAOYSA-N	381.844	6.269	5	1	GKBF	
COc1ccc2c(Cl)c(C(=O)c3coc4cc([N+](=O)[O-])ccc34)sc2c1	587280820	ZRSZFQRHNRRHFJ-UHFFFAOYSA-N	387.800	5.449	5	1	GKBF	
CCN(CC)CCC[C@@H](C)Nc1c2c3ccccc3nc-2n(C)c2ccccc12	101612585	XGVLXYVGLCCBRY-GOSISDBHSA-N	388.559	5.754	5	1	GKBF	
Fc1ccccc1-c1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1	587153267	POTOQMHNNAQEFE-UHFFFAOYSA-N	390.421	6.132	5	1	GKBF	
CC(C)(C)c1[nH]c2cccc([N+](=O)[O-])c2c1Oc1ccc([N+](=O)[O-])cc1Cl	587644960	SDULIYRGKVLAKL-UHFFFAOYSA-N	389.795	5.728	5	1	GKBF	
COc1ccc2c(c1)[C@@](C)(C(C)(C)c1ccc([N+](=O)[O-])cc1)N(C(C)C)CC2	962090741	MSECTMBBKSINPC-QHCPKHFHSA-N	382.504	5.063	5	1	GKBF	
O=[N+]([O-])c1cccc([C@H]2CC(c3cccc(O)c3)=Nc3ccccc3S2)c1	40975449	LMGXJRGOLNJAHK-OAQYLSRUSA-N	376.437	5.658	5	1	GKBF	
COc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2-c2ccccc2[N+](=O)[O-])cc1	587631591	QAIYSLMKEFIZTH-UHFFFAOYSA-N	396.805	6.211	5	1	GKBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(C(F)(F)F)cc3)c(-c3cnccn3)c12	587645693	BEDLCSRNEGHHQQ-UHFFFAOYSA-N	384.317	5.219	5	1	GKBF	
O=C(O)CCCCCCCCCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1	587957542	NFMIGUAORWSURI-UHFFFAOYSA-N	375.469	5.389	5	1	GKBF	
COc1ccc(Cl)c(-c2ccc(-c3nc4cncc([N+](=O)[O-])c4[nH]3)cc2F)c1	587143393	QHIINVHSNQPWRW-UHFFFAOYSA-N	398.781	5.001	5	1	GKBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)o1	587264951	KNCBLFPZESLQBO-UHFFFAOYSA-N	375.171	5.100	5	1	GKBF	
O=C1C[C@@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1	587508235	OFNNCKXSCXMGOZ-SFHVURJKSA-N	391.345	5.199	5	1	GKBF	
COc1ccc(OC)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1OC	587926965	MJDJJTLNZMJQDZ-UHFFFAOYSA-N	384.435	5.562	5	1	GKBF	
CCN1CCC[C@H]1CNc1c2c3ccccc3nc-2n(C)c2ccc(Cl)cc12	101629918	ZITUGFNLNSNGCZ-INIZCTEOSA-N	392.934	5.381	5	1	GKBF	
O=[N+]([O-])c1ccc2oc3nccc(NCc4ccc(Br)cc4)c3c2c1	1857640730	SGOKBBMPHMZOQX-UHFFFAOYSA-N	398.216	5.264	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o1)O2	587372722	AHLDVUQVIZBQSG-LJQANCHMSA-N	398.802	5.105	5	1	GKBF	
O=c1c2ccccc2oc2c1c(O)cc1oc(-c3ccc(C(F)(F)F)cc3)nc12	1857751611	DRDRBJNWLVHQCZ-UHFFFAOYSA-N	397.308	5.479	5	1	GKBF	
CC(C)(C)c1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc([N+](=O)[O-])ccc23)cc1	587645254	MTPNSVYHJJOEOV-UHFFFAOYSA-N	390.361	5.623	5	1	GKBF	
COc1ccc2[nH]c3cc(Cl)ccc3c(=NCc3ccc(F)c(F)c3)c2c1	653717096	MVELDATVCOGLSX-UHFFFAOYSA-N	384.813	5.362	5	1	GKBF	
COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(Cl)cc3)oc12	299866937	XABLPODUNDALCF-UHFFFAOYSA-N	396.826	5.292	5	1	GKBF	
Cc1cc(C)c2cc3c(nc2c1)sc1c(SCc2cccnc2)ncnc13	1327796	HSKPWOJVPXCNJJ-UHFFFAOYSA-N	388.521	5.697	5	3	GKBF	
Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1nc(O)c1ccccc12	1857545744	IDMBUPPWSYHDDY-INIZCTEOSA-N	386.495	5.440	5	1	GKBF	
Cc1nc(-c2cnc(NC3CCCCC3)nc2-c2cccc([N+](=O)[O-])c2)oc1C	82163466	RKAKKAQWQLZELY-UHFFFAOYSA-N	393.447	5.068	5	1	GKBF	
CC[N+](C)(C)[C@@H]1C=C2C=C[C@@H]3[C@H]4CC[C@H]5[C@H](C)N(C)C[C@@]45CC[C@H]3[C@@]2(C)CC1	261506602	GGXDVUAOXCBCBN-LSHFIYQUSA-N	383.644	5.120	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc3ccccc3cc2[nH]1	586972639	JTBFJTDFCURHHH-UHFFFAOYSA-N	377.469	6.039	5	1	GKBF	
CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cccc(C(F)(F)F)c2[nH]1	586969813	YSRKEVSILZLNFZ-UHFFFAOYSA-N	395.406	5.905	5	1	GKBF	
O=C1C[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)Oc2c1ccc1c2CCCC1	587514582	ZWADWMZXTFUSBC-QFIPXVFZSA-N	389.407	5.440	5	1	GKBF	
Cc1nc2c(C)cccc2c(Cl)c1Cc1c(C)[nH]c2cccc([N+](=O)[O-])c12	587645386	TUDNGYHHJWRYQS-UHFFFAOYSA-N	379.847	5.794	5	1	GKBF	
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(Cl)cc1	49802751	MBZGPEHCTCTXRE-HXUWFJFHSA-N	398.821	5.814	5	1	GKBF	
Cn1c2cc(=NC(=O)C(C)(C)C)ccc-2c2cccc3c2c1c1ccccc1n3C	377819879	DGBYLMVECODKQG-UHFFFAOYSA-N	395.506	5.401	5	1	GKBF	
O=[N+]([O-])c1ccc2nc(SCc3cc4c5c(cccc5n3)CC4)sc2c1	587361686	YVKLUSUCJRXYHV-UHFFFAOYSA-N	379.466	5.144	5	1	GKBF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)O2	587373386	CXRVJBYBZLMIOE-LJQANCHMSA-N	398.802	5.105	5	1	GKBF	
COc1ccc(-c2cc3ccccc3c3nc(N)c4ccccc4c23)c(OC)c1	28475376	XUZMNYFOXZGBSM-UHFFFAOYSA-N	380.447	5.808	5	1	GKBF	
COc1cccc(-c2ccc(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c(Cl)c2)c1	587052372	QNUWUPAYFRKHSG-UHFFFAOYSA-N	397.793	5.606	5	1	GKBF	
COc1cc2c(cc1OC)S[C@H](CC1CC[N+](C)(Cc3ccccc3)CC1)C2	40538148	RXBFBRNOBCGKHG-HZBPUNQASA-N	398.592	5.168	5	1	GKBF	
Cc1ncsc1-c1c[nH]cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1	587028811	YNKMEWLEBPUKLO-UHFFFAOYSA-N	382.452	5.086	5	1	GKBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cccc(C(F)(F)F)c2[nH]1	587110179	VHAIEHRAYKOWMU-UHFFFAOYSA-N	389.255	5.100	5	1	GKBF	
c1ccc(Cc2ncc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)s2)cc1	587021293	HOROYCPWAJBXGF-UHFFFAOYSA-N	393.475	5.374	5	1	GKBF	
CCCCC1CCC(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CC1	586888457	JRFWRRWWYIAORX-UHFFFAOYSA-N	380.286	5.698	5	1	GKBF	
C[C@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)Cc1ccccc1	40602070	IWXNYWXYTMOUPJ-LJQANCHMSA-N	375.561	5.954	5	1	GKBF	
C[C@]1(c2nc3c4ccccc4c4ccccc4c3[nH]2)Cc2ccc(F)cc2C(=O)O1	587174321	OFNAUMWKUJWBQT-RUZDIDTESA-N	396.421	5.637	5	1	GKBF	
N[C@@H](Cc1nc2c3cccnc3c3ncccc3c2[nH]1)c1cccc2ccccc12	587258586	OLLILNPXOYDNAY-FQEVSTJZSA-N	389.462	5.055	5	1	GKBF	
CCCCN(CCCC)C[C@H](O)c1c(C)cnc2c1ccc1cccc(Cl)c12	169330171	LTQRCGVBAXIXPS-NRFANRHFSA-N	398.978	6.285	5	1	GKBF	
O=C1c2ccccc2-c2cc(CSc3ccccc3[N+](=O)[O-])nc3cccc1c23	587209336	NXKCCFRSBVGSOT-UHFFFAOYSA-N	398.443	5.647	5	1	GKBF	
CCOC(=O)c1c(-c2cc(Cl)ccc2Cl)[nH]c2cccc([N+](=O)[O-])c12	587644652	JSZTYCBDVFBKBI-UHFFFAOYSA-N	379.199	5.227	5	1	GKBF	
CCC[N+]1(C)[C@H]2CC[C@@H]1CC(O[C@@H]1c3ccccc3CSc3ccccc31)C2	72266861	PSQHALLZUQLPFH-WAWLUHCRSA-N	394.604	5.948	5	1	GKBF	in-man
O=c1cc(-c2ccc(I)cc2)oc2ccc3ccccc3c12	1857774526	FJBPSQIETUZLJC-UHFFFAOYSA-N	398.199	5.218	5	1	GKBF	
COc1ccc2[nH]c3c(C)c4ccnc(NCCCCCCN)c4cc3c2c1	6069481	DXDMBTKHMAUUTM-UHFFFAOYSA-N	376.504	5.117	5	1	GKBF	
CC1=CC[C@@H]2[C@H](C1)c1c(O)cc(C/C=C/CCCC[N+](=O)[O-])cc1OC2(C)C	27760003	UYRUXZWWAPSGQU-VUTZTEFLSA-N	385.504	5.549	5	1	GKBF	
CC1(C)CC(C)(C)c2cc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)ccc2S1	299862529	NGUWQXNGZLBJSD-KPKJPENVSA-N	396.512	5.799	5	1	GKBF	
CCc1ccc(C(=O)CCc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587957416	ZLHGDOIIOHKKNE-UHFFFAOYSA-N	378.475	6.247	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(Cl)c(F)cc4[nH]3)c2)cc1	587271408	CODLUZOOIUVEGM-UHFFFAOYSA-N	383.766	5.723	5	1	GKBF	
O=C(c1ccccc1)c1c(-c2ccc(Cl)cc2)[nH]c2cccc([N+](=O)[O-])c12	587645125	WTBHYZAMDJIYDN-UHFFFAOYSA-N	376.799	5.628	5	1	GKBF	
O=[N+]([O-])c1ccc2c(Cc3ccccc3)c(C(F)(F)Br)[nH]c2c1	587645284	NZRFWRPFVIWKBQ-UHFFFAOYSA-N	381.176	5.111	5	1	GKBF	
CCc1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1C[C@H](C)[N+](=O)[O-]	587362703	KDWHFOPQSYNHOR-AWEZNQCLSA-N	390.439	5.427	5	1	GKBF	
C[C@H](NC(=O)OC(C)(C)C)c1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccccc1	587646820	KQIPAFHCGHTPPX-ZDUSSCGKSA-N	381.432	5.329	5	1	GKBF	
O=[N+]([O-])c1ccc(CCc2c(-c3ccccc3)[nH]c3cccc([N+](=O)[O-])c23)cc1	587647673	LYBVPOMTWJOFRS-UHFFFAOYSA-N	387.395	5.437	5	1	GKBF	
C[C@H](Oc1ccc2ccccc2c1)c1nc2c3ccccc3c3ccccc3c2[nH]1	587951988	VVGOLTIEKPSOKV-KRWDZBQOSA-N	388.470	7.163	5	1	GKBF	
c1ccc(-c2ccccc2Cc2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	587958736	JACSMNDFTMOUBM-UHFFFAOYSA-N	386.458	5.917	5	1	GKBF	
COc1ccc2cc(C(=O)Nc3ccc(-c4cccc([N+](=O)[O-])c4)cc3)ccc2c1	73389331	CZQDRPRIGCLSIN-UHFFFAOYSA-N	398.418	5.676	5	1	GKBF	
COC(=O)CCc1nc2c(o1)c1c(c3ccc4c(C)cccc4c32)OC[C@@H]1C	38224789	UZHLEQHVXZSVAX-ZDUSSCGKSA-N	375.424	5.044	5	1	GKBF	biogenic
O=[N+]([O-])c1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2O)c1	587627660	HMDYRSMDDGLUDO-UHFFFAOYSA-N	390.239	5.486	5	1	GKBF	
CC(=O)O[C@H]1C(=O)N(c2cccc3cc4ccccc4cc23)[C@@H]1c1ccccc1	29254758	DGKQYLSEZHCYGX-DNQXCXABSA-N	381.431	5.013	5	1	GKBF	
O=C(Nc1ccccc1-c1nc2cc3ccccc3cc2[nH]c1=O)c1cccs1	95755300	GTGSDZFHWYEEHL-UHFFFAOYSA-N	397.459	5.057	5	1	GKBF	
O=[N+]([O-])c1cc(/C=C\c2nc3cccc(OC(F)(F)F)c3[nH]2)ccc1Cl	587047791	NLKGWRJYCWQJPU-ALCCZGGFSA-N	383.713	5.194	5	1	GKBF	
O=[N+]([O-])c1c(Br)ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c12	587087581	LPVRDAMJKIRXIY-UHFFFAOYSA-N	391.612	5.035	5	1	GKBF	
Cc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1C	5942631	MODWDUZHQMNIGL-UHFFFAOYSA-N	397.434	5.679	5	1	GKBF	
O=C1C[C@H](c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)Oc2c1ccc1c2CCCC1	587503694	CBMCDYWFDOWAKS-GOSISDBHSA-N	391.345	5.199	5	1	GKBF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1	587928986	FPURSDIKIANPQZ-HFZDXXHNSA-N	378.475	6.323	5	1	GKBF	
Fc1cccc2c1nc(OCC1CCN(CC(F)(F)F)CC1)c1ccccc12	103248574	FFNMWRBGZLEJCD-UHFFFAOYSA-N	392.396	5.180	5	1	GKBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2cc(Br)ccc2c2ccccc12	169339452	DIEZALDNGVVPPF-KKSFZXQISA-N	384.317	5.321	5	1	GKBF	
CCCc1c(O)ccc2c1O[C@H](c1c3ccccc3nc3ccccc13)CC2=O	587491540	UUOLXMMQAAJDSM-QHCPKHFHSA-N	383.447	5.753	5	1	GKBF	
Cc1ccc(OCc2ccc(C(=O)c3coc4ccccc34)o2)c([N+](=O)[O-])c1	587280588	KWXGJKRPGNAUJO-UHFFFAOYSA-N	377.352	5.052	5	1	GKBF	
O=[N+]([O-])c1ccc2c(-n3c(Cl)nc4ccccc43)c(-c3ccccc3)[nH]c2c1	587644802	CBWIERZOOJJYMX-UHFFFAOYSA-N	388.814	5.735	5	1	GKBF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)n1	587080569	WMQLBIZXBYQFOX-LLVKDONJSA-N	376.851	5.147	5	1	GKBF	
O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4c(C(F)(F)F)cccc4[nH]3)cc2)cc1	587272001	NAMZBGNVQRARSA-UHFFFAOYSA-N	399.328	5.949	5	1	GKBF	
c1ccc(-c2cccc(Cc3nc4c5ccccc5c5ccccc5c4[nH]3)c2)cc1	587962790	ZBTFOEGZUYKGEY-UHFFFAOYSA-N	384.482	7.127	5	1	GKBF	
O=Cc1c[nH]c2c1ccc1c3cc(-c4ccc(C(F)(F)F)cc4)ccc3[nH]c12	45320306	IZQKBAGNFYIDNH-UHFFFAOYSA-N	378.353	6.301	5	1	GKBF	
O=[N+]([O-])c1cc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c2cc1F	587122924	ALGMWEUGADHDPZ-UTCJRWHESA-N	383.326	5.393	5	1	GKBF	
O=C(c1ccccc1O)c1c(-c2ccc(Cl)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587644586	GEHDRTNCHCRVBA-UHFFFAOYSA-N	392.798	5.333	5	1	GKBF	
Clc1ccc(C2=C[C@H](c3nc4c5ccccc5c5ccccc5c4[nH]3)ON2)cc1	587076066	HRBFXVYMNQSVJJ-OAQYLSRUSA-N	397.865	6.140	5	1	GKBF	
Fc1cccc(C2(F)CC(c3nc4cc5nc6ccccc6nc5cc4[nH]3)C2)c1	587131863	VTXHXMIHHNMNDO-UHFFFAOYSA-N	386.405	5.541	5	1	GKBF	
CCc1ccc(CN=c2c3ccc(Cl)cc3[nH]c3ccc(OC)cc23)cc1	653707169	NHGXIRHZAWPMOK-UHFFFAOYSA-N	376.887	5.646	5	1	GKBF	
COc1ccc(CN2C(=O)c3cc(OC)cc4c3c2cc2cc(OC)ccc24)cc1	27106018	BSMZXPGSTSRJJQ-UHFFFAOYSA-N	399.446	5.179	5	1	GKBF	
Cc1ncc([N+](=O)[O-])n1CCS[C@@H](c1ccccc1)c1cccc(Cl)c1	28460933	TVBQEANAFBXKLJ-IBGZPJMESA-N	387.892	5.276	5	1	GKBF	
O=c1c2ccc(Cl)cc2sc2c(N3CCCCC3)nc3ccccc3c12	473172647	YOSBVXZFJAPCHC-UHFFFAOYSA-N	380.900	5.607	5	1	GKBF	
COc1ccc2cc([C@H](C)C(=O)c3coc4cc([N+](=O)[O-])ccc34)ccc2c1	587280208	NZPHTTQNAVOUKI-ZDUSSCGKSA-N	375.380	5.489	5	1	GKBF	
O=[N+]([O-])c1ccc(/C=C/c2ccc(-c3ccc(Br)s3)s2)cc1	72187313	QFDQXYWLIQOWJP-ZZXKWVIFSA-N	392.299	6.318	5	1	GKBF	
CCN(CC)CCCNc1c2ccc(Cl)cc2[n+](C)c2c1[nH]c1ccccc12	64559901	VYLYRCYFPDONSC-UHFFFAOYSA-O	395.958	5.096	5	1	GKBF	
c1csc(-c2ccc(-c3nc4ccccc4c4c3[nH]c3ccccc34)s2)c1	299861410	LFGDFUDBPKTYGE-UHFFFAOYSA-N	382.513	7.326	5	1	GKBF	
Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587067676	KJNMTJJMVJFVLE-CYBMUJFWSA-N	388.858	5.761	5	1	GKBF	
c1ccc(-c2ccccc2Cc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1	587959226	NGHROFZFDQSQNZ-UHFFFAOYSA-N	384.482	7.127	5	1	GKBF	
CCN(CC)C[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(Cl)ccc12	169337822	MDXPSJCVGYVRMT-HXUWFJFHSA-N	396.745	6.328	5	1	GKBF	
Cc1ccc(-c2nc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cs2)o1	587016489	MDCBBYWDUASBQA-UHFFFAOYSA-N	383.436	5.351	5	1	GKBF	
O=C(c1sc2cccc(Cl)c2c1Cl)c1coc2cc([N+](=O)[O-])ccc12	587280632	ODNGXYZRRGHLEV-UHFFFAOYSA-N	392.219	6.094	5	1	GKBF	
COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C[C@H]1CCC[C@@H]1C3	14824736	OATVWESWDXIQKP-HUUCEWRRSA-N	392.495	5.542	5	1	GKBF	biogenic
CC(=O)c1ccc(-c2cccc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c2)cc1	586880577	OIQZBAGASHBJQF-UHFFFAOYSA-N	391.814	5.661	5	1	GKBF	
OCCCCCCCCCCCc1nc2c3cccnc3c3ncccc3c2[nH]1	586894621	PCOAIENBWLSCGZ-UHFFFAOYSA-N	390.531	5.705	5	1	GKBF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	587932675	XUBIGBDSJIITFS-MYYSRTQBSA-N	380.451	5.113	5	1	GKBF	
CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c3oc4cccc(O)c4c(=O)c23)O1	15258147	DZEKDJJYJJYEFB-QHCPKHFHSA-N	378.424	5.268	5	1	GKBF	biogenic
O=C(c1coc2cc([N+](=O)[O-])ccc12)C(Cl)(c1ccccc1)c1ccccc1	587280501	YOQXSEKWHZOQDA-UHFFFAOYSA-N	391.810	5.706	5	1	GKBF	
COc1ccc2cc(-c3nc4ccccc4[nH]3)c3cc(OC)c(OC)cc3c2c1	1857638958	JROHIOLFBBVSNP-UHFFFAOYSA-N	384.435	5.562	5	1	GKBF	
CC(C)(C)C(=O)Nc1cccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	587242397	UWJJPTQPPMLHSY-UHFFFAOYSA-N	395.466	5.311	5	1	GKBF	
O=C(O)[C@@H]1CCCC[C@@H]1c1c(-c2ccc(Cl)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587645093	VEHDLQBFAFLKRS-JKSUJKDBSA-N	398.846	5.755	5	1	GKBF	
CCN(Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccccc1)c1ccccc1C	587646651	GCGCOWUBICUJIE-UHFFFAOYSA-N	385.467	6.078	5	1	GKBF	
O=C(Oc1cc(O)c2c(=O)c3ccccc3oc2c1)c1cccc2ccccc12	653716238	AYQKEXCXHDXIJK-UHFFFAOYSA-N	382.371	5.024	5	1	GKBF	
O=C(NCc1ccncc1)c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12	1857546156	GUDDTKJBDCPMKF-UHFFFAOYSA-N	390.446	5.281	5	1	GKBF	
Cc1cc(C)c2nc3sc4c(SCc5cccnc5)ncnc4c3cc2c1	1327793	PYAXILPLGRYYKK-UHFFFAOYSA-N	388.521	5.697	5	3	GKBF	
O=[N+]([O-])c1ccc([C@H]2CC(c3ccccc3Cl)=Nc3ccccc3S2)cc1	6513849	BCKSPFQRKXHRMW-OAQYLSRUSA-N	394.883	6.606	5	1	GKBF	
Cc1ccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1	49590000	HQCVWNZJFCYZOD-OAQYLSRUSA-N	378.403	5.469	5	1	GKBF	
Cc1cc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2cc1[N+](=O)[O-]	587094525	AXLAKMMPYHSKFJ-UHFFFAOYSA-N	389.255	5.484	5	1	GKBF	
c1ccc(Cc2ncc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)s2)cc1	587020939	DFRJNGRREMPRSS-UHFFFAOYSA-N	391.499	6.584	5	1	GKBF	
COc1ccc2nc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)sc2c1	587034151	DREKJGAIROIWJV-UHFFFAOYSA-N	381.460	6.155	5	1	GKBF	
CCOC(=O)c1c(-c2ccc(Cl)cc2Cl)[nH]c2cccc([N+](=O)[O-])c12	587644795	OEHWOZRKBOAVDR-UHFFFAOYSA-N	379.199	5.227	5	1	GKBF