smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(/C=C/c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1Cl	4893112	FRTMVHUEDVPUGR-FPYGCLRLSA-N	320.707	4.039	5	50	DIBA	
O=C(Oc1ccccc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1	288220	IBTXBFFCDFDHSA-UHFFFAOYSA-N	319.316	4.481	5	50	DIBA	
Cc1ccc(NC(=S)Nc2cccc(Cl)c2)c([N+](=O)[O-])c1	13792968	GEXDRFFKAYXORN-UHFFFAOYSA-N	321.789	4.366	5	50	DIBA	
CC1(C)[C@@H]2C[C@@H]1CC=C2CCOC(=O)c1ccc([N+](=O)[O-])cc1	101020759	FSPIEEQLCZPVKH-GOEBONIOSA-N	315.369	4.134	5	50	DIBA	
Cc1c(C(=O)Nc2ccccc2C(F)(F)F)cccc1[N+](=O)[O-]	218016	UGSIPVQUCLZMSZ-UHFFFAOYSA-N	324.258	4.174	5	50	DIBA	
Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]	466037	PYTHTKSQILLGAD-UHFFFAOYSA-N	324.258	4.174	5	50	DIBA	
Cc1ccc(C(=O)Oc2ccccc2C(C)(C)C)cc1[N+](=O)[O-]	149018	DZLVFIOYIQCWPN-UHFFFAOYSA-N	313.353	4.420	5	50	DIBA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1	13511275	FAVDDVFCEHOGER-KCXAZCMYSA-N	305.374	4.212	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)Sc1ccc(O)cc1	4794283	TXYVNYQCMIBTTJ-UHFFFAOYSA-N	324.745	4.278	5	50	DIBA	
O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	4410646	XPPRVCLBOSLPEE-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=C(c1ccc([N+](=O)[O-])o1)N(c1ccccc1)c1ccccc1	492560	XIUXZGPFLDEKMC-UHFFFAOYSA-N	308.293	4.166	5	50	DIBA	
Cc1ccc([C@H](C)NC(=O)Nc2cccc([N+](=O)[O-])c2Cl)o1	225850891	WBWQPKQEPPSPTR-VIFPVBQESA-N	323.736	4.032	5	50	DIBA	
Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]	286709	AEHTWAMBORIMGG-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
COc1ccc(-c2csc(-c3ccccc3)n2)cc1[N+](=O)[O-]	351568	BQGVAKICOPUDFL-UHFFFAOYSA-N	312.350	4.394	5	50	DIBA	
O=[N+]([O-])c1cc(OCc2ccccc2)cc(OC(F)(F)F)c1	261493794	JJISVJQRBLDMBA-UHFFFAOYSA-N	313.231	4.072	5	50	DIBA	
O=c1cc(-c2ccccc2[N+](=O)[O-])oc2ccc(Cl)cc12	265041	UKYBBWSOMPJNGF-UHFFFAOYSA-N	301.685	4.022	5	50	DIBA	
CCOC(=O)c1cc(-c2ccc(/C=C/[N+](=O)[O-])o2)ccc1Cl	620039	WHKKVRBNPBHUIO-BQYQJAHWSA-N	321.716	4.024	5	50	DIBA	
Cc1ccccc1[C@@H](C)NC(=O)c1c(Cl)cccc1[N+](=O)[O-]	110174129	NRMSCOITGYKHPI-LLVKDONJSA-N	318.760	4.048	5	50	DIBA	
Cc1cc(Br)ccc1NCc1cccc([N+](=O)[O-])c1	295109	DKFVROOAPDGRKX-UHFFFAOYSA-N	321.174	4.278	5	50	DIBA	
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1	460198	VXQLLGYZTYIWFC-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1Br	34978321	TUJRHXGHWFGQEE-UHFFFAOYSA-N	308.131	4.458	5	50	DIBA	
Cc1ccc(C(=O)Nc2c(C)cccc2Cl)cc1[N+](=O)[O-]	102950	DMNWGJFOJKDLEE-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
CC(C)(c1ccc(C(=O)c2ccccc2)cc1)C(C)(C)[N+](=O)[O-]	3080758	SJLJPZOVZYFZIG-UHFFFAOYSA-N	311.381	4.251	5	50	DIBA	
Cc1nc2sc(-c3ccc([N+](=O)[O-])o3)c(N)c2c(C)c1Cl	32748	GWAXGFFIAWKGQI-UHFFFAOYSA-N	323.761	4.317	5	50	DIBA	
CC[N+](CC)(CC)Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1	4543027	MXOUJPMLVJMYIP-UHFFFAOYSA-N	303.382	4.231	5	50	DIBA	
O=C(c1cc(Cl)cc([N+](=O)[O-])c1)N1CCCC12CCCCC2	408009603	RQTWPVLCYIORHU-UHFFFAOYSA-N	322.792	4.187	5	50	DIBA	
CC(C)N(C(=O)Nc1cc([N+](=O)[O-])ccc1F)c1ccccc1	1753493	OGUUAZQAVZXXJS-UHFFFAOYSA-N	317.320	4.181	5	50	DIBA	
Cc1ccc(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1C	4701828	FLJZTZYGQXBZMM-UHFFFAOYSA-N	324.380	4.043	5	50	DIBA	
O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2N1	124088	OIPKUFBEQLIYMY-KRWDZBQOSA-N	318.332	4.222	5	50	DIBA	
Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1[N+](=O)[O-]	208670	CACQRKLFZOCULX-UHFFFAOYSA-N	324.258	4.174	5	50	DIBA	
Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)cccc1[N+](=O)[O-]	447521	YRPKXDXTJQYBMZ-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
Cc1ccc(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	4833007	QXEXVMJLKIICFT-GFCCVEGCSA-N	316.382	4.023	5	50	DIBA	
O=[N+]([O-])c1ccccc1CN1CCC(Cc2ccccc2)CC1	237946	FIVGAYJMVBFJSD-UHFFFAOYSA-N	310.397	4.050	5	50	DIBA	
Cc1ccc(NC(=O)/C=C/c2ccccc2Cl)c([N+](=O)[O-])c1	4894369	CDOGOOQKRKYEGX-VQHVLOKHSA-N	316.744	4.209	5	50	DIBA	
CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1	4252847	VOFUROIFQGPCGE-UHFFFAOYSA-N	318.376	4.292	5	50	DIBA	in-vitro
C[C@@H]1CC(C)(C)O[C@H](C(C)(C)C[N+](C)(C)Cc2ccccc2)O1	238656	YNHRDZNKRQDHKG-SJLPKXTDSA-N	320.497	4.219	5	50	DIBA	
O=[N+]([O-])c1cc(NC(=S)Nc2ccccc2)ccc1Cl	96130	RCOAMPMLMBJXBZ-UHFFFAOYSA-N	307.762	4.057	5	50	DIBA	
CN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2	56620	PSXPTGAEJZYNFI-IBGZPJMESA-N	322.364	4.124	5	50	DIBA	in-vitro
Cc1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)c(Br)c1	476859	KLIIHHLSQXBJIS-VOTSOKGWSA-N	308.131	4.265	5	50	DIBA	
O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc([N+](=O)[O-])cc1	101948	SUFGASWKVLSBAQ-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1cc(Cl)ccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1	452339	JEGMYMIPOHFJDI-VMPITWQZSA-N	316.744	4.209	5	50	DIBA	
CCc1cccc(C)c1Nc1c([N+](=O)[O-])c(=O)oc2ccccc12	4819264	DFEIBMFYTSJLFL-UHFFFAOYSA-N	324.336	4.316	5	50	DIBA	
Cc1cc(Cl)c([N+](=O)[O-])cc1Oc1ncnc2ccsc12	735669162	GFCULQGVIKBPPC-UHFFFAOYSA-N	321.745	4.354	5	50	DIBA	
CC[C@H](C)N(C(=O)c1ccc([N+](=O)[O-])cc1Cl)[C@H](C)CC	16226011	SLRJBZHEEZKASA-PHIMTYICSA-N	312.797	4.287	5	50	DIBA	
O=[N+]([O-])c1cccc(CNCC2(c3ccccc3)CCCC2)c1	19832256	ASYQUQXAINZKFT-UHFFFAOYSA-N	310.397	4.196	5	50	DIBA	
COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc2ccccc2c1	4725323	FTCHWCZQKJKTNC-UHFFFAOYSA-N	322.320	4.009	5	50	DIBA	
C[C@H]1CC(C)(C)O[C@@H](C(C)(C)C[N+](C)(C)Cc2ccccc2)O1	238650	YNHRDZNKRQDHKG-WMZOPIPTSA-N	320.497	4.219	5	50	DIBA	
Cc1c(NC(=O)Nc2ccc(F)c(Cl)c2)cccc1[N+](=O)[O-]	2851909	YAZYJGWOUSFHDP-UHFFFAOYSA-N	323.711	4.340	5	50	DIBA	
CC(C)(C[N+](C)(C)C)[C@@H]1O[C@@H]2CCCC[C@@H]2[C@@H]2C=CCC[C@@H]21	169307207	YENWMUFPFCZVBN-ZWJWXYIHSA-N	306.514	4.259	5	50	DIBA	biogenic
C[C@@H](CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1	303140	MJWFBVJELFJTHE-NSHDSACASA-N	318.760	4.381	5	50	DIBA	
CCCCc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1	2744748	DODGPHGDMAFMEG-UHFFFAOYSA-N	312.369	4.498	5	50	DIBA	
COc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	3879396	ZRUDCDLVWYLZRI-UHFFFAOYSA-N	312.247	4.366	5	50	DIBA	
O=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1ccco1	239003	JUMMMBYGOOLCOX-UHFFFAOYSA-N	308.293	4.107	5	50	DIBA	
O=[N+]([O-])c1ccc(Nc2c(F)c(F)c(F)c(F)c2F)cc1	4957473	HLLXEIUTPLQBQT-UHFFFAOYSA-N	304.174	4.034	5	50	DIBA	
Cc1cc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1Cl	453230	QKLOHOYACPCAOS-UHFFFAOYSA-N	305.717	4.084	5	50	DIBA	
CCCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1	5064403	XICKKTXHGZFXRS-UHFFFAOYSA-N	313.357	4.059	5	50	DIBA	
COc1cccc2ccc(/C=C/c3ccccc3[N+](=O)[O-])nc12	5013717	FCZIORNWMRUDPQ-PKNBQFBNSA-N	306.321	4.322	5	50	DIBA	
O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1F	14494001	XCUPCUDUCZBSAM-SOFGYWHQSA-N	320.707	4.039	5	50	DIBA	
O=C(O)/C=C/c1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1	5278111	FDVCVWKHJRGXPG-SOFGYWHQSA-N	319.700	4.138	5	50	DIBA	
O=c1c2ccc3cccc4c(=O)c5ccc6cccc1c6c5-c2c34	1231712	PGEHNUUBUQTUJB-UHFFFAOYSA-N	306.320	4.438	5	50	DIBA	
O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1	2173461	JJOKSIVIQACHPZ-UHFFFAOYSA-N	310.718	4.308	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1)Nc1cc([N+](=O)[O-])ccc1F	217148	NXTHCSCXNMDRJF-UHFFFAOYSA-N	309.684	4.031	5	50	DIBA	
Cc1c(Cl)cccc1NCCC(=O)c1ccc([N+](=O)[O-])cc1	446402	HXQAXZKJBFEPMG-UHFFFAOYSA-N	318.760	4.242	5	50	DIBA	
Cc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1Cl	70398	IXXKVRWGHCUYPK-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
O=C(OCc1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1	618226	YGJLKCJGPJUFIG-UHFFFAOYSA-N	307.305	4.105	5	50	DIBA	
Cc1ccc2cccc(OC(=O)Nc3cccc([N+](=O)[O-])c3)c2n1	8656996	BSKATUWYGGNNJA-UHFFFAOYSA-N	323.308	4.062	5	50	DIBA	
O=[N+]([O-])c1cnc(N2CCCC[C@@H]2c2ccccc2)c(Cl)c1	225602971	FDKMFTZBVRJJPU-OAHLLOKOSA-N	317.776	4.375	5	50	DIBA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccncc1	301784673	OIZAMEAYQRBJQU-UHFFFAOYSA-N	300.261	4.160	5	50	DIBA	
Cc1cccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1	318546	VELYXEHMOQISPI-SOFGYWHQSA-N	316.744	4.209	5	50	DIBA	
O=[N+]([O-])c1ccc2nc(N3CC[C@@H]3c3ccccc3)sc2c1	733188557	SPDJOJYONIFZJA-CQSZACIVSA-N	311.366	4.156	5	50	DIBA	
CC(C)(C)c1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2)cc1	618119	HKCLXQMMBXYPIA-UHFFFAOYSA-N	313.353	4.249	5	50	DIBA	
Cc1cc(NC(=O)C2(c3ccccc3)CCCC2)ccc1[N+](=O)[O-]	6796752	CZHFKBKHPJXZJI-UHFFFAOYSA-N	324.380	4.354	5	50	DIBA	
Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C	298951	GAXSQKIMJWEDMA-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1[N+](=O)[O-]	465770	YNKGBPYUISJCPY-UHFFFAOYSA-N	324.258	4.174	5	50	DIBA	
CC(C)(C)[C@@H]1CCCC[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1	3080864	ZRBVEFMUUZWOSD-CABCVRRESA-N	305.374	4.357	5	50	DIBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)Cc1cccc2ccccc12	356404	QODSFETUJGBRIJ-UHFFFAOYSA-N	320.348	4.238	5	50	DIBA	
Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]	101358	BYPUIHMPVYJHKV-UHFFFAOYSA-N	324.258	4.174	5	50	DIBA	
CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]	2086309	XZMGOHTXPMGWMX-LLVKDONJSA-N	312.797	4.194	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl	4964450	RNVHVBKWFNNVGJ-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1cc(Cl)ccc1NC(=O)c1cccc([N+](=O)[O-])c1C	210826	CJZSZTUAFXPWRV-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)c1ccc([N+](=O)[O-])cc1	472186	VOSKSEUTHLLLAF-SECBINFHSA-N	322.723	4.130	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1F	5060527	JXONPPKRYJENMO-UHFFFAOYSA-N	309.684	4.031	5	50	DIBA	
COc1ccc(C(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-]	307059	OZDCQIRQZDHGPD-UHFFFAOYSA-N	322.320	4.009	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc12	5519037	BLPDXAOGNXKKRI-UHFFFAOYSA-N	307.309	4.392	5	50	DIBA	
O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1	102843	QGHYRUAHEWBJJJ-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=[N+]([O-])c1cccc2ccc(Nc3cccc4cccnc34)nc12	4754664	WQZYPEVMXHZJOS-UHFFFAOYSA-N	316.320	4.435	5	50	DIBA	
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1	4964731	KJDHLFWFJZEMNH-UHFFFAOYSA-N	314.385	4.140	5	50	DIBA	
CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]	5315733	NEKOXWSIMFDGMA-UHFFFAOYSA-N	309.366	4.253	5	50	DIBA	biogenic,in-vitro
CCN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1C	255710	FQNPUSGXEQNJMB-UHFFFAOYSA-N	318.760	4.223	5	50	DIBA	
O=C(CCNc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1	2520602	BEKYFBANQXVUGL-UHFFFAOYSA-N	322.723	4.072	5	50	DIBA	
O=C(/C=C/c1ccccc1)OCc1cc([N+](=O)[O-])ccc1Cl	122037	PTUZGVGGQPKWQM-RMKNXTFCSA-N	317.728	4.005	5	50	DIBA	
Cc1cccc(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1Cl	259057	QTIYHPKNUYRHTR-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=[N+]([O-])c1ccc(N2CCCCC2)cc1Sc1ccccn1	4187977	ZDFWHJLPSXVDJN-UHFFFAOYSA-N	315.398	4.131	5	50	DIBA	
CCCCN(C(=O)c1cccc([N+](=O)[O-])c1C)c1ccccc1	43191154	OYTBWLSRZUWMDX-UHFFFAOYSA-N	312.369	4.350	5	50	DIBA	
O=[N+]([O-])c1ccc2nc(N3CC[C@H]3c3ccccc3)sc2c1	733188556	SPDJOJYONIFZJA-AWEZNQCLSA-N	311.366	4.156	5	50	DIBA	
O=c1oc(=O)c2ccc3c4ccccc4sc4ccc1c2c43	5379649	YCJAUMBAFBAMFV-UHFFFAOYSA-N	304.326	4.112	5	50	DIBA	in-vitro
O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1N1CCCCCC1	4137907	MFJGFOICIKADJP-UHFFFAOYSA-N	321.396	4.105	5	50	DIBA	
O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2N1	124092	OIPKUFBEQLIYMY-QGZVFWFLSA-N	318.332	4.222	5	50	DIBA	
O=C(Oc1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1	505170	BFRFMKGZAKKXNA-UHFFFAOYSA-N	312.108	4.121	5	50	DIBA	
O=C(/C=C/c1c(F)cccc1Cl)Nc1ccccc1[N+](=O)[O-]	4903696	LBUKJDAMAAIERB-CMDGGOBGSA-N	320.707	4.039	5	50	DIBA	
CC(C)COc1cc(Br)c(Cl)cc1[N+](=O)[O-]	95494769	FYHHPPAZEKVUQM-UHFFFAOYSA-N	308.559	4.046	5	50	DIBA	
Cc1cc(C)cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1	2573600	OHVHQYDNQMBURR-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)oc2ccc(F)cc12	615667	NBLDOGRBUJNVOW-UHFFFAOYSA-N	314.272	4.041	5	50	DIBA	
C[N+]1(C2C3(CCCCC3)C(=O)C23CCCCC3)CCCCC1	71786999	NEDLHXYKJNUZPT-UHFFFAOYSA-N	304.498	4.469	5	50	DIBA	
CCCCc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1	2828790	DXVZXVSFBWVLHU-UHFFFAOYSA-N	312.369	4.498	5	50	DIBA	
Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)c1	103020	DGQMSDOGVFAKNN-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2N1	195125	PZEQKGJBRUUZSW-KRWDZBQOSA-N	318.332	4.222	5	50	DIBA	aggregator
Cc1ccc(NC(=O)c2csc3ccccc23)c([N+](=O)[O-])c1	4615022	SYTCKCUQVKJROZ-UHFFFAOYSA-N	312.350	4.370	5	50	DIBA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2ccccc2c1	1957344	FZAZNFNCMLITOZ-DHZHZOJOSA-N	318.332	4.400	5	50	DIBA	
CCCCN(CCCC)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1	2172197	YGCYEJGHLJMJJF-UHFFFAOYSA-N	307.394	4.337	5	50	DIBA	
Cc1cccc(C(C)C)c1NC(=O)Cc1ccccc1[N+](=O)[O-]	609370	UCIVEINOSFGIRR-UHFFFAOYSA-N	312.369	4.208	5	50	DIBA	
Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C)c(Cl)c1	4689095	BKKCRGZEYKIJDM-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)/C(Cl)=C/c1ccccc1	456195	HDAIMHGMIZWUQJ-ZROIWOOFSA-N	316.744	4.122	5	50	DIBA	
Cc1ccc(COC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1	1741905	QVRCKMKVPJVJOP-UHFFFAOYSA-N	320.732	4.305	5	50	DIBA	
O=[N+]([O-])c1ccc(Cl)cc1Sc1nc2ccccc2[nH]1	36181	YQLXKPNEVRSMCI-UHFFFAOYSA-N	305.746	4.276	5	50	DIBA	
CSc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1	4868170	VFUIMDAFTHSJCF-UHFFFAOYSA-N	322.773	4.222	5	50	DIBA	
CCSc1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1	64317	NODDDZXWVWZZRD-UHFFFAOYSA-N	313.382	4.105	5	50	DIBA	
Cc1cc(C)cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1	102104	DRTOLWGEDZZUEA-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
C[C@H](C1CC1)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1	242766	NRVMYFBGYFOCNP-CYBMUJFWSA-N	310.353	4.040	5	50	DIBA	
CC[C@@H](c1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1	311667	OHWKKAAINFOOOP-HNNXBMFYSA-N	309.325	4.187	5	50	DIBA	
Cc1ccc(NC(=O)Nc2cccc(Cl)c2)c([N+](=O)[O-])c1	4041159	NIZQGDSGDDXRBK-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
O=[N+]([O-])c1c(Cl)c(Cl)c([N+](=O)[O-])c(Cl)c1Cl	4811715	BILGRKOXNIFEIW-UHFFFAOYSA-N	305.888	4.117	5	50	DIBA	
CC(C)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	237721	KNTKFCDMSYXTNC-IZZDOVSWSA-N	310.353	4.370	5	50	DIBA	
Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-]	296549	ZGVXHHWCZCWXNW-UHFFFAOYSA-N	306.321	4.309	5	50	DIBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(Cl)c1	476718	JXQOKTVTHUBHIU-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
Cc1ccc(SCCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1	617305	KJKZHOUZVDMPKA-UHFFFAOYSA-N	316.382	4.024	5	50	DIBA	
O=C(O)/C=C/c1ccc(Oc2cccc(Cl)c2)c([N+](=O)[O-])c1	168515	NWHKGGPZULUXDA-FNORWQNLSA-N	319.700	4.138	5	50	DIBA	
C[N+]1(C[C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@@H]32)CCCCC1	245253966	VOCKPMDIHQHJAT-HAGHYFMRSA-N	304.498	4.301	5	50	DIBA	biogenic
C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C)c1ccc([N+](=O)[O-])cc1	3122019	GLPAHEFEBDSJFR-VXGBXAGGSA-N	300.314	4.410	5	50	DIBA	
Cc1ccc(NC(=O)SCc2ccccc2)c([N+](=O)[O-])c1	4799901	UISNSONREJUYCC-UHFFFAOYSA-N	302.355	4.369	5	50	DIBA	
O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1[N+](=O)[O-]	103139	MLTYTWJHFMJIFI-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
CC[N+](CC)(CC)CC[N@@+](C)(CC)Cc1cc2ccccc2o1	245247810	XTALPUOQNTXSHU-OAQYLSRUSA-N	318.505	4.276	5	50	DIBA	
CCc1cccc(C)c1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	461321	NFRJGRJSTGIFLH-FMIVXFBMSA-N	310.353	4.118	5	50	DIBA	
O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1ccco1	1216660	SZGURJWJDWTRNU-UHFFFAOYSA-N	324.292	4.232	5	50	DIBA	
CCc1ccc2c(c1)C=Cc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])O2	3669831	ZXTJYBHKCHNDDR-UHFFFAOYSA-N	312.281	4.342	5	50	DIBA	biogenic
Cc1cccc([N+](=O)[O-])c1NC(=O)c1ccc(C(C)(C)C)cc1	4985681	XJKZXJHCJRZCNI-UHFFFAOYSA-N	312.369	4.453	5	50	DIBA	
CC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1	4616576	WCJZLOCMKSYSEN-CYBMUJFWSA-N	318.760	4.381	5	50	DIBA	
CC(C)(C)[C@@H]1CCc2nc(N)c3c(=O)oc4ccccc4c3c2C1	19015020	JONBSVGDEYLTQJ-LLVKDONJSA-N	322.408	4.074	5	50	DIBA	
O=C(Nc1cc(Cl)ccc1Cl)c1ccc([N+](=O)[O-])cc1	363944	LXEIRQMMULBISD-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
CCc1cccc(CC)c1NC(=O)c1cccc(C)c1[N+](=O)[O-]	620195	WUQCBDDPCORGJY-UHFFFAOYSA-N	312.369	4.280	5	50	DIBA	
CC(C)N(C(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1	2544912	WUZDYHRFRRQIAK-UHFFFAOYSA-N	318.760	4.303	5	50	DIBA	
Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1Cl	472064	OUYWRGWDHZPXDT-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
CCN(CC)c1ccc2nc3c4ccccc4c(=N)cc-3oc2c1	4182697	YQSIDWSTCJNDPD-UHFFFAOYSA-N	317.392	4.411	5	50	DIBA	in-vitro
O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(Cl)cc(Cl)c1	1391270	OTQZRVRTAXYJII-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
CCCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1	4749532	XMMCQJGIKLTCNY-UHFFFAOYSA-N	319.386	4.237	5	50	DIBA	
O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21	2560264	MEXUTNIFSHFQRG-UHFFFAOYSA-N	311.344	4.199	5	50	DIBA	aggregator,biogenic,in-vivo
O=C(Nc1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1Cl	103027	RXNGJKRQRGSFGW-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
CC[C@H](C)N(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@H](C)CC	16225904	OZSQWXJJWTWEAC-IRBPBCMDSA-N	304.390	4.034	5	50	DIBA	
O=C(Oc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Cl	298898	MKUBHCKNLWUUAB-UHFFFAOYSA-N	312.108	4.121	5	50	DIBA	
COc1ccccc1Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	4981433	CNJVWDMOROJUHE-UHFFFAOYSA-N	312.247	4.366	5	50	DIBA	
CCCCOc1cc(Br)c(Cl)cc1[N+](=O)[O-]	95494770	YDUDUXNZIDETDE-UHFFFAOYSA-N	308.559	4.190	5	50	DIBA	
O=C(/C=C/c1cccc2ccccc12)Oc1ccccc1[N+](=O)[O-]	475618	PKBBVZVKLYBLSH-OUKQBFOZSA-N	319.316	4.367	5	50	DIBA	
CC[C@@H]1c2ccccc2CCN1c1ccc(F)cc1[N+](=O)[O-]	609625346	LLDNLGHEZBJKKV-OAHLLOKOSA-N	300.333	4.248	5	50	DIBA	
Cc1c(C(=O)Nc2cccc3ccccc23)cccc1[N+](=O)[O-]	259089	PVEPMZABJVMJCU-UHFFFAOYSA-N	306.321	4.309	5	50	DIBA	
O=C(Nc1cccc(Cl)c1Cl)c1ccccc1[N+](=O)[O-]	258888	WHBQOTDLQDEFTQ-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=[N+]([O-])c1ccc(NCn2c(=S)sc3ccccc32)cc1	4558884	UTKZLNADJQUIFU-UHFFFAOYSA-N	317.395	4.410	5	50	DIBA	
C[N@+]12CCc3c([nH]c4ccccc34)[C@@H]1[C@H]1CC(Cl)=CC[C@H]1C2	252441323	PWQAMWMJMNBVIA-YGLHTSJXSA-N	313.852	4.374	5	50	DIBA	biogenic
Cc1cccc(C)c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	240021	YICVSXGPRUNJJH-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Fc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	6258082	PHBYHVUHCZKECZ-UHFFFAOYSA-N	314.323	4.465	5	50	DIBA	
C[C@H]1CC(C)(C)O[C@H](C(C)(C)C[N+](C)(C)Cc2ccccc2)O1	238655	YNHRDZNKRQDHKG-FUHWJXTLSA-N	320.497	4.219	5	50	DIBA	
Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]	3958775	WDCPPIHVWKUQOJ-UHFFFAOYSA-N	314.385	4.058	5	50	DIBA	
O=C(CCNc1ccc(F)c(Cl)c1)c1cccc([N+](=O)[O-])c1	2519794	TZMNYRURGBCIQM-UHFFFAOYSA-N	322.723	4.072	5	50	DIBA	
c1cc2ccc3ccc(CN4CCOCC4)c4ccc(c1)c2c34	19633666	LWHZXTWETGZAPA-UHFFFAOYSA-N	301.389	4.416	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	290580	PTDQYTKRROYGCL-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1ccc(NC(=O)N(C(C)C)C2CCCCC2)cc1[N+](=O)[O-]	2172219	ZBJCAOLRWQMYDM-UHFFFAOYSA-N	319.405	4.478	5	50	DIBA	
O=[N+]([O-])c1ccccc1CN1CC=C(c2ccc(F)cc2)CC1	55291928	DOQWAEMRIKJVQB-UHFFFAOYSA-N	312.344	4.023	5	50	DIBA	
CC(C)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[N+](=O)[O-]	2141608	NLEZBNACJQWVAM-UHFFFAOYSA-N	301.186	4.236	5	50	DIBA	
O=C(Nc1ccccc1-c1ccccc1)c1ccc([N+](=O)[O-])o1	3149107	RNWMNYHYCQJZQK-UHFFFAOYSA-N	308.293	4.107	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Cl	103124	YLRYDYDEPZYJCA-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=[N+]([O-])c1ccc([C@@H]2CO[C@@H](c3ccc(Cl)cc3)O2)cc1	310342	HQVSKFNVPCFKKI-LSDHHAIUSA-N	305.717	4.035	5	50	DIBA	
O=[N+]([O-])c1ccc(-c2c[nH]c(SCc3ccccc3)n2)cc1	5095145	WMQYMEDJKSRMQF-UHFFFAOYSA-N	311.366	4.277	5	50	DIBA	
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)C=Cc1cc(Cl)ccc1O2	3669530	MOVYMGWOJYBXEG-UHFFFAOYSA-N	318.672	4.433	5	50	DIBA	biogenic
CN(Cc1cccc([N+](=O)[O-])c1)Cc1cccc2ccccc12	4986309	JNQVZCOEIGDXQX-UHFFFAOYSA-N	306.365	4.380	5	50	DIBA	
Cc1ccc(NC(=O)/C=C/c2cccc(Cl)c2)c([N+](=O)[O-])c1	4892969	ZPJVKGULRNZDAK-SOFGYWHQSA-N	316.744	4.209	5	50	DIBA	
CC1(C)C[C@H](c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CCO1	42819	DQSMZCRNWAFLGI-GFCCVEGCSA-N	318.398	4.391	5	50	DIBA	
CCCCNC(=O)Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1	2764235	IJBJKGHKZQDLCN-UHFFFAOYSA-N	313.357	4.183	5	50	DIBA	
O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c([N+](=O)[O-])c1Cl	2173217	YXODCXKIYJZGJP-UHFFFAOYSA-N	305.888	4.117	5	50	DIBA	
CCCCN(C(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1	4814298	CSBALMGEBBNZJA-UHFFFAOYSA-N	312.369	4.350	5	50	DIBA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1cccc2ccccc12	146701	REZDFLRIURCYMS-VAWYXSNFSA-N	319.316	4.367	5	50	DIBA	
CC[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1	442353	GDKNBFKENWRYLL-ZDUSSCGKSA-N	318.760	4.381	5	50	DIBA	
O=C(Nc1ccccc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1	102845	ZHTVFNGKXLUFOL-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Oc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	6269891	YTWVAYHPIQWABC-UHFFFAOYSA-N	312.332	4.032	5	50	DIBA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)c2c(ccc3ccccc23)N1	124165	OULQVGXMYCRFAL-MRXNPFEDSA-N	318.332	4.222	5	50	DIBA	
CCc1ccc(Sn2c(C)nc3cc([N+](=O)[O-])ccc32)cc1	4543026	XTJJGEUZKPGUMJ-UHFFFAOYSA-N	313.382	4.371	5	50	DIBA	
Cc1cc(C)c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C)c1	73428	WBFVRWHRQFISDC-UHFFFAOYSA-N	318.760	4.426	5	50	DIBA	
Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl	4796035	QCFSUOZBCDRPIF-UHFFFAOYSA-N	307.693	4.208	5	50	DIBA	
O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc2ccccc2o1	302584	LXVPGMLCMAXHKC-UHFFFAOYSA-N	316.700	4.247	5	50	DIBA	
CCCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	618775	XYRQMYFSHWTCJM-UHFFFAOYSA-N	316.382	4.485	5	50	DIBA	
CCCCN(CCCC)C(=O)/C=C/c1cccc([N+](=O)[O-])c1	4524442	UZRACGOFGSMGJX-ZHACJKMWSA-N	304.390	4.037	5	50	DIBA	
O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc([N+](=O)[O-])c1	103242	MHVMGNOXSRNBTQ-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1C	375402	LQZLYIKLEIZXLA-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)(C(C)C)C1CC1	1643367	MUSYICBRKHFTOR-UHFFFAOYSA-N	305.374	4.212	5	50	DIBA	
CC(C)(C)C1CCC(OC(=O)c2cccc([N+](=O)[O-])c2)CC1	3192172	FTNNNHBJFVNQNB-UHFFFAOYSA-N	305.374	4.357	5	50	DIBA	
O=C1C[C@@H](c2ccccc2[N+](=O)[O-])c2ccc3ccccc3c2N1	195025	SBEGFAHZOQPEMQ-INIZCTEOSA-N	318.332	4.222	5	50	DIBA	
O=[N+]([O-])c1cc(OCc2ccccc2)cc(C(F)(F)F)c1F	261493572	DWIWBKZUWLEUTQ-UHFFFAOYSA-N	315.222	4.332	5	50	DIBA	
CC(=O)c1c(C)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1	242337	OZIPPSXNVGKKDG-UHFFFAOYSA-N	306.321	4.321	5	50	DIBA	
CCCC[C@H](CC)C(=O)Nc1ccc(OCC)cc1[N+](=O)[O-]	4611922	NNUBWPWNIGXFRQ-LBPRGKRZSA-N	308.378	4.148	5	50	DIBA	
CC(C)(C[N+](C)(C)C)[C@@H]1O[C@@H]2CCCC[C@@H]2[C@H]2C=CCC[C@H]21	248267159	YENWMUFPFCZVBN-FVVUREQNSA-N	306.514	4.259	5	50	DIBA	biogenic
Cc1cc(C)c2c(C(C)(C)C)nn(-c3ccc([N+](=O)[O-])cc3)c2n1	614638	WMIGGBNNNATLCF-UHFFFAOYSA-N	324.384	4.243	5	50	DIBA	
Cc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C	245741	KWVFLONUHOZWDJ-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=[N+]([O-])c1ccccc1/C=C/CN1CCC[C@H]2CCCC[C@@H]21	16663108	HABYVBGHTDDVEI-OEKIROHGSA-N	300.402	4.263	5	50	DIBA	
CC(=O)OCc1c2ccccc2c(COC(C)=O)c2ccccc12	393157	BVPQUFPFMVPKTA-UHFFFAOYSA-N	322.360	4.119	5	50	DIBA	
O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc2ccccc12	168754	NBTCNNLNEVSDGH-UHFFFAOYSA-N	310.284	4.139	5	50	DIBA	
O=[N+]([O-])c1ccc(Nc2ccccc2)nc1Nc1ccccc1	3921341	ZTWGSWOQHQHKQJ-UHFFFAOYSA-N	306.325	4.477	5	50	DIBA	
C[C@H](Nc1cc(N2CCCC2)ccc1[N+](=O)[O-])c1ccccc1	4104311	ZLCCOZORKUJXSJ-AWEZNQCLSA-N	311.385	4.368	5	50	DIBA	
Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1	103094	HJPZBVWGJWCIIJ-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1c(Cl)cccc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-]	465263	MYWKENBPBXRQAD-MDZDMXLPSA-N	316.744	4.209	5	50	DIBA	
C[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2ccccc21	4521685	RXNXLAHQOVLMIE-UHFFFAOYSA-N	314.364	4.037	5	50	DIBA	in-vitro
O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc2ccccc2c1	451318	FHMGRNICDRBDJF-UHFFFAOYSA-N	310.284	4.139	5	50	DIBA	
Cc1ccc(Cl)cc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1	456028	WUCPWMLLFPRZTC-SOFGYWHQSA-N	316.744	4.209	5	50	DIBA	
O=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	453672	KXVQJYRIEXKXDE-UHFFFAOYSA-N	311.215	4.218	5	50	DIBA	
O=[N+]([O-])/C=C/c1ccc(OCc2ccccc2F)c(Cl)c1	615550	NNJVKCWIJFGAKC-BQYQJAHWSA-N	307.708	4.306	5	50	DIBA	
O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCCCC1	2466272	IUZDKDFILILOLL-UHFFFAOYSA-N	324.789	4.089	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1Cl	5103055	DBDMESRRGXPNHR-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1c(C(=O)Oc2ccc3ccccc3c2)cccc1[N+](=O)[O-]	68138	RRTRJAGLNJQKGI-UHFFFAOYSA-N	307.305	4.276	5	50	DIBA	
O=C(/C=C/c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]	4547792	AYSXQXVKAQNYQD-OUKQBFOZSA-N	318.332	4.400	5	50	DIBA	
Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)/C=C/c1ccccc1	4602158	PXYQXIFHRHLFPU-BQYQJAHWSA-N	316.744	4.209	5	50	DIBA	
O=c1oc2ccccc2c(NCCC2=CCCCC2)c1[N+](=O)[O-]	4833709	HMRJYJVVIYXRBD-UHFFFAOYSA-N	314.341	4.004	5	50	DIBA	
C[N+]1(C[C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@H]32)CCCCC1	245253967	VOCKPMDIHQHJAT-NMLBUPMWSA-N	304.498	4.301	5	50	DIBA	biogenic
O=[N+]([O-])c1ccc(-c2cn(C(F)F)c(SC(F)F)n2)cc1	314580	SJBKYBYSVFKXBT-UHFFFAOYSA-N	321.255	4.168	5	50	DIBA	
Cc1ccc(-c2noc([C@@H](C)c3ccc([N+](=O)[O-])cc3)n2)cc1	471399	MZTXZVSJMDUAHR-LBPRGKRZSA-N	309.325	4.105	5	50	DIBA	
CSc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1	4765565	SQUQXENYEOUAQM-UHFFFAOYSA-N	317.370	4.269	5	50	DIBA	
CN1c2ccccc2C(C)(C)[C@@]12C=Cc1ccc([N+](=O)[O-])cc1O2	6709026	AEUPYUQQBBOQTL-IBGZPJMESA-N	322.364	4.124	5	50	DIBA	
CCc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1	476422	KIQMLNGBAYYQQC-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
C[C@H](Oc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	238856374	VVHKDSIQFRKYAZ-JTQLQIEISA-N	322.158	4.497	5	50	DIBA	
CC[C@@H](C)N(C(=O)c1ccc([N+](=O)[O-])cc1Cl)[C@H](C)CC	474524	SLRJBZHEEZKASA-GHMZBOCLSA-N	312.797	4.287	5	50	DIBA	
COc1ccc([N+](=O)[O-])cc1/C=C/c1ccc2cccc(O)c2n1	4124001	YCIPHVZILGQGFF-SOFGYWHQSA-N	322.320	4.028	5	50	DIBA	
CCCC[C@@H](CC)C(=O)Nc1ccc(OCC)cc1[N+](=O)[O-]	4611920	NNUBWPWNIGXFRQ-GFCCVEGCSA-N	308.378	4.148	5	50	DIBA	
CCOc1cc2nc3c4ccccc4n(C)c3nc2cc1OCC	4869688	FRIRXDLKCUSBQP-UHFFFAOYSA-N	321.380	4.072	5	50	DIBA	
CC(=O)CCc1oc2c([N+](=O)[O-])cccc2c1-c1ccc(C)o1	89024	QJKSAUHVJSTFEV-UHFFFAOYSA-N	313.309	4.431	5	50	DIBA	biogenic
CCOC(=O)c1ccc2ccc3ccc(C(=O)OCC)cc3c2c1	392764	MPWCPHQGUQHPEC-UHFFFAOYSA-N	322.360	4.346	5	50	DIBA	
O=[N+]([O-])c1ccc(Oc2cccc(Br)c2)c(F)c1	20474709	LEWZDBZBTWRFQC-UHFFFAOYSA-N	312.094	4.289	5	50	DIBA	in-vitro
Cc1ccc(C)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1	103129	OELNUTDWNHOGDU-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
CCc1cccc(C)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1	442184	WCUDLARGLVZTKI-ZHACJKMWSA-N	310.353	4.118	5	50	DIBA	
CN(Cc1ccc(O)c([N+](=O)[O-])c1)Cc1cccc2ccccc12	23280946	JXNHYLZGWPYKGL-UHFFFAOYSA-N	322.364	4.086	5	50	DIBA	
O=C(Nc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Cl	4539245	PKHCOKPNSGKIDV-UHFFFAOYSA-N	309.684	4.031	5	50	DIBA	
Cc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1	102829	RKMRFSCINPJFNP-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
COC(=O)c1ccc(Oc2ccc(Cl)cc2C)c([N+](=O)[O-])c1	1403574	ZNDOKRKOPDSYKC-UHFFFAOYSA-N	321.716	4.136	5	50	DIBA	
O=C(Nc1ccc2ccccc2c1)Nc1ccccc1[N+](=O)[O-]	4954474	MIFNWKDKZRXDFB-UHFFFAOYSA-N	307.309	4.392	5	50	DIBA	
O=[N+]([O-])c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1	1391997	SMKRITXLUUSEDS-UHFFFAOYSA-N	316.666	4.253	5	50	DIBA	
CC[n+]1c(/C=C/c2ccc([N+](=O)[O-])cc2)sc2ccccc21	5008759	KLNDPNYNNHKGLX-FMIVXFBMSA-N	311.386	4.287	5	50	DIBA	
CCOC(=O)c1cc(OC(C)=O)c2c(ccc3ccccc32)c1C	393199	OTZVTYNRBNFQKX-UHFFFAOYSA-N	322.360	4.403	5	50	DIBA	
O=[N+]([O-])c1ccc(NCc2cccs2)c(Br)c1	4050196	YUMPRRGDIQZISV-UHFFFAOYSA-N	313.176	4.031	5	50	DIBA	
CCC[N+](CCC)(CCC)Cn1c(=O)sc2ccccc21	404983	XXOPFIDNMRHCEM-UHFFFAOYSA-N	307.483	4.067	5	50	DIBA	
CC(C)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	443692	NZFCCMRGPQTGQP-LFYBBSHMSA-N	310.353	4.370	5	50	DIBA	
CCN1CCN(Cc2c3ccccc3cc3ccccc23)CC1	19633009	QYMHHDJGISJEQN-UHFFFAOYSA-N	304.437	4.131	5	50	DIBA	
O=[N+]([O-])c1ccc2[nH]cc([C@H](c3ccccc3)N3CCCC3)c2c1	1775971527	SBQNUEHKVGCOID-IBGZPJMESA-N	321.380	4.261	5	50	DIBA	
Cc1c(NC(=O)c2ccccc2Cl)ccc([N+](=O)[O-])c1C	4918626	JFPIVZRXRWNMQR-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(F)c([N+](=O)[O-])c1	443491	LDYNFZCTVFQYSI-FPYGCLRLSA-N	320.707	4.039	5	50	DIBA	
O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(F)cc1	859074	YFMXXVZLCOYDJR-KRXBUXKQSA-N	320.707	4.039	5	50	DIBA	
O=[N+]([O-])c1ccc2oc(-c3cccc(Br)c3)nc2c1	455028	VYLKXOUCUMBWKM-UHFFFAOYSA-N	319.114	4.166	5	50	DIBA	
O=[N+]([O-])c1ccccc1CN1CCC2(C=Cc3ccccc32)CC1	217206	OCKPUGVIXBRMCB-UHFFFAOYSA-N	320.392	4.155	5	50	DIBA	
Cc1cc(Cl)ccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4796033	MHCCYLHDCFMCJR-UHFFFAOYSA-N	307.693	4.208	5	50	DIBA	
Cc1c(C(=O)OCc2c(F)cccc2Cl)cccc1[N+](=O)[O-]	621044	XUMFUPMMHFKFTG-UHFFFAOYSA-N	323.707	4.053	5	50	DIBA	
CC[C@H](C)N(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@@H](C)CC	473922	OZSQWXJJWTWEAC-ZJTSMVRJSA-N	304.390	4.034	5	50	DIBA	
Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1	4948204	KWNLWPWKYXCIMI-UHFFFAOYSA-N	314.385	4.058	5	50	DIBA	
CN1c2ccccc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2	56621	PSXPTGAEJZYNFI-LJQANCHMSA-N	322.364	4.124	5	50	DIBA	in-vitro
Cc1ccc([N+](=O)[O-])cc1NC(=O)C12CC3CC(CC(C3)C1)C2	3958682	CWIMQIRLURKQLT-UHFFFAOYSA-N	314.385	4.058	5	50	DIBA	
c1csc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1	6548831	LZHFSUMJUSCZPE-UHFFFAOYSA-N	302.362	4.388	5	50	DIBA	
O=C(O)c1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1	71769139	IGDHCURFCOGQEK-UHFFFAOYSA-N	316.312	4.311	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1	102864	YSQUFELZUXPXPM-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
CCSc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1C	4704408	UFWRKDDVKPYIMX-UHFFFAOYSA-N	316.382	4.268	5	50	DIBA	
CC(C)c1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1	1775965122	VHRRPNGEHJITQB-UHFFFAOYSA-N	302.286	4.419	5	50	DIBA	
Cc1cc(C)cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1	181818	MVNCHMZDVGJPJH-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=C1C[C@H](c2ccccc2[N+](=O)[O-])c2ccc3ccccc3c2N1	195026	SBEGFAHZOQPEMQ-MRXNPFEDSA-N	318.332	4.222	5	50	DIBA	
Cc1cc(Cl)ccc1NC(=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1	471918	WXTMXOZBXDRNPH-NSHDSACASA-N	318.760	4.299	5	50	DIBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccc(Cl)cc1	476377	NTUBBTOUKYNFGW-WEVVVXLNSA-N	316.744	4.209	5	50	DIBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccccc1Cl	4795257	WDHLJPOTLILMKI-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
O=c1c2ccccc2oc2cc(OCc3ccccc3)cc(O)c12	4826374	QBSUFELWFJWENM-UHFFFAOYSA-N	318.328	4.231	5	50	DIBA	biogenic
Cc1cccc(Cn2c(C)nc3c([N+](=O)[O-])c(C)c(C)cc32)c1	4052658	JMDIQONKTIPEMZ-UHFFFAOYSA-N	309.369	4.226	5	50	DIBA	
C[C@H](CC(C)(C)[N+](=O)[O-])C(=O)OCC(C)(C)CCC(C)(C)C	4582935	LIQSDCAMINJQJK-CYBMUJFWSA-N	315.454	4.464	5	50	DIBA	
O=C(CCNc1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1	192921	KJCIUXQUMUAVSG-UHFFFAOYSA-N	320.348	4.433	5	50	DIBA	
CN1CCN(Cc2ccc3ccc4cccc5ccc2c3c45)CC1	19635159	RTUSWPYNUDLJCK-UHFFFAOYSA-N	314.432	4.331	5	50	DIBA	
Cc1c(NC(=O)Nc2cccc(Cl)c2)cccc1[N+](=O)[O-]	615343	KBPIUPRQRPVSGF-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
CCCCN(CCCC)C(=O)c1cc([N+](=O)[O-])ccc1Cl	5419387	FJUKIVXIBLBEDD-UHFFFAOYSA-N	312.797	4.291	5	50	DIBA	
Cc1c(Cl)cccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4577915	DGNYJSLOVPFVHT-UHFFFAOYSA-N	307.693	4.208	5	50	DIBA	
C[C@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1	859818	NGKLPNAEINKCFJ-LLVKDONJSA-N	318.760	4.381	5	50	DIBA	
Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cccc1[N+](=O)[O-]	2856066	VVWLVCQSVOLRER-UHFFFAOYSA-N	324.258	4.174	5	50	DIBA	
Cc1ccc(NC(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1	5093545	YMWDZXMYLHVXFJ-UHFFFAOYSA-N	306.321	4.309	5	50	DIBA	
O=C(CCCc1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl	458274	HOFFVSZCHNWCCW-UHFFFAOYSA-N	318.760	4.210	5	50	DIBA	
CC[N+](CC)(CC)CCC[N+]1=C(C)C(C)(C)c2ccccc21	138605248	CHGXODLLHRJBCD-UHFFFAOYSA-N	302.506	4.349	5	50	DIBA	
CSc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1	473138	GKWKJJHZSLDTBT-UHFFFAOYSA-N	322.773	4.222	5	50	DIBA	
O=c1oc2ccc3ccccc3c2cc1-c1nc2ccccc2[nH]1	2472705	AEBQQUVVVGSWHK-UHFFFAOYSA-N	312.328	4.490	5	50	DIBA	
Cc1ccc(NC(=O)c2oc3ccccc3c2C)cc1[N+](=O)[O-]	459133	APPDNPYAIPGXCQ-UHFFFAOYSA-N	310.309	4.210	5	50	DIBA	
CCc1cccc(C)c1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]	288668	YTUXWLOTIZXFOI-UHFFFAOYSA-N	318.760	4.371	5	50	DIBA	
COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc2ccccc12	5092789	YTHHRAYEMQORKU-UHFFFAOYSA-N	322.320	4.009	5	50	DIBA	
O=[N+]([O-])c1ccc(CNCC2(c3ccccc3)CCCC2)cc1	23550098	ZVGRRNNDQYWPHE-UHFFFAOYSA-N	310.397	4.196	5	50	DIBA	
Cc1cc([N+](=O)[O-])ccc1NCc1ccc(Br)cc1	4981953	NYOBJTZOYOCQSM-UHFFFAOYSA-N	321.174	4.278	5	50	DIBA	
Cc1cc(Br)ccc1NCc1ccc([N+](=O)[O-])cc1	438771	DZFRRXPONILOOI-UHFFFAOYSA-N	321.174	4.278	5	50	DIBA	
CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(Cl)c2c1	4474814	YMTUIACUSNJPBV-UHFFFAOYSA-N	302.717	4.348	5	50	DIBA	
CC[N@@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1	252441393	TUNLZPOPDNTGFO-QHCPKHFHSA-N	305.445	4.212	5	50	DIBA	
O=Cc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	310612	ARYWIQAQYGRKJY-UHFFFAOYSA-N	311.215	4.218	5	50	DIBA	
C[N@+]12CCc3c([nH]c4ccccc34)[C@@H]1[C@@H]1CC(Cl)=CC[C@@H]1C2	252441322	PWQAMWMJMNBVIA-IJLQGIMCSA-N	313.852	4.374	5	50	DIBA	biogenic
CCSc1nnc(Sc2cc(C)sc2[N+](=O)[O-])s1	596057021	GEFPVRQZBQYPDG-UHFFFAOYSA-N	319.458	4.079	5	50	DIBA	
Cc1cc(Cl)ccc1NC(=O)[C@H](C)c1ccc([N+](=O)[O-])cc1	471919	WXTMXOZBXDRNPH-LLVKDONJSA-N	318.760	4.299	5	50	DIBA	
Cc1cc(OC(=O)c2ccccc2[N+](=O)[O-])cc(C)c1Cl	310490	JEHZZNPDCQXQIX-UHFFFAOYSA-N	305.717	4.084	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)cc1	4036957	OJFXMZQGYCYNSI-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1	70325	UULCWROEPJLRAY-UHFFFAOYSA-N	319.316	4.481	5	50	DIBA	
CCc1cccc(CC)c1NC(=O)c1cccc([N+](=O)[O-])c1C	373831	FXJIXLCNQIZOMF-UHFFFAOYSA-N	312.369	4.280	5	50	DIBA	
Cc1ccc(NC(=O)Oc2c(C)cccc2C)c([N+](=O)[O-])c1	4799747	AQOBOXGYRYIBJK-UHFFFAOYSA-N	300.314	4.131	5	50	DIBA	
Cc1c(Cl)cccc1NC(=O)c1cccc([N+](=O)[O-])c1C	272383	UOVTZRKLZDIMPB-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
CC(C)(C)c1ccc(COC(=O)c2cccc([N+](=O)[O-])c2)cc1	618244	LTKWJIUCPKLDND-UHFFFAOYSA-N	313.353	4.249	5	50	DIBA	
O=[N+]([O-])c1c(Sc2ccc(Cl)cc2)nc2sccn12	1395884	XAVNXZVCVYPNIY-UHFFFAOYSA-N	311.775	4.109	5	50	DIBA	
CCCCCC[P@@](=O)(OC)Oc1ccc([N+](=O)[O-])cc1	90440955	RMJQAOXPKANPMM-HXUWFJFHSA-N	301.279	4.393	5	50	DIBA	in-vitro
CC(C)(C)[C@@H]1CCCC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1	3080862	ZRBVEFMUUZWOSD-HUUCEWRRSA-N	305.374	4.357	5	50	DIBA	
CC(=O)Nc1ccccc1Sc1cc(Cl)ccc1[N+](=O)[O-]	299817194	LAFNJWWMXIXPJF-UHFFFAOYSA-N	322.773	4.358	5	50	DIBA	in-vitro
Cc1ccc(NC(=O)Cc2cccc3ccccc23)c([N+](=O)[O-])c1	4993739	YTPARVKKLGKGHA-UHFFFAOYSA-N	320.348	4.238	5	50	DIBA	
COCc1cc([N+](=O)[O-])ccc1N1Cc2ccccc2C2CC1C2	2325827557	JWZSLUHEQKCFRO-UHFFFAOYSA-N	324.380	4.007	5	50	DIBA	
c1ccc2c(c1)nc(CN1CCCCC1)n1c3ccccc3nc21	506154	HWMHNDMGBOYMBQ-UHFFFAOYSA-N	316.408	4.022	5	50	DIBA	
CC(C)c1ccc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])cc1	4695560	BWPCATSDNDAMNS-FMIVXFBMSA-N	310.353	4.370	5	50	DIBA	
Cc1sc(-c2cc([N+](=O)[O-])ccc2N)nc1-c1ccccc1	219036327	UCBKPBJMEXATSY-UHFFFAOYSA-N	311.366	4.276	5	50	DIBA	
CC(C)c1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1	6417215	UFNMSHFHISTYOP-UHFFFAOYSA-N	312.369	4.403	5	50	DIBA	
Cc1ccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c(Cl)c1	4755240	QTRNEWCDXMWZAE-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	4833006	QXEXVMJLKIICFT-LBPRGKRZSA-N	316.382	4.023	5	50	DIBA	
CC[N@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1	252441392	TUNLZPOPDNTGFO-HSZRJFAPSA-N	305.445	4.212	5	50	DIBA	
N=c1oc2ccc3ccccc3c2cc1C(=O)NC1CCCCC1	17055328	NZKIQQHCSOPJRT-UHFFFAOYSA-N	320.392	4.128	5	50	DIBA	
O=[N+]([O-])c1ccc(CN2CCC3(C=Cc4ccccc43)CC2)cc1	217209	NTFZMKOTKBROPH-UHFFFAOYSA-N	320.392	4.155	5	50	DIBA	
O=C(Nc1cccc(F)c1)Nc1cc([N+](=O)[O-])ccc1Cl	1753340	ASLBJPJRMOUNSB-UHFFFAOYSA-N	309.684	4.031	5	50	DIBA	
C[C@@H](Oc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	238856375	VVHKDSIQFRKYAZ-SNVBAGLBSA-N	322.158	4.497	5	50	DIBA	
CC[N+](CC)(CC)CC[N@+](C)(CC)Cc1cc2ccccc2o1	245247808	XTALPUOQNTXSHU-NRFANRHFSA-N	318.505	4.276	5	50	DIBA	
Cc1cc2c(c(C)c1Cl)CN(c1cccc([N+](=O)[O-])c1)CO2	104595	TWHJJHQVMHHBAX-UHFFFAOYSA-N	318.760	4.222	5	50	DIBA	
O=[N+]([O-])c1ccc2nc(-c3ccc(-c4ccccc4)o3)[nH]c2c1	5626435	PDSHZHQDUIRLNZ-UHFFFAOYSA-N	305.293	4.398	5	50	DIBA	
Cc1ccc(Cl)cc1NC(=S)Nc1ccccc1[N+](=O)[O-]	13790883	VFRRJUIHCCDVKP-UHFFFAOYSA-N	321.789	4.366	5	50	DIBA	
CC(C)(C)CC(C)(C)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]	614975	CTIAIQPJUWQJJD-UHFFFAOYSA-N	312.797	4.193	5	50	DIBA	
CSc1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)no1	1397982	CWXZUUAOYFZPSH-UHFFFAOYSA-N	313.338	4.034	5	50	DIBA	
O=[N+]([O-])c1ccccc1NC(=S)Nc1ccccc1Cl	13790840	AMSIEKZPWXXDQB-UHFFFAOYSA-N	307.762	4.057	5	50	DIBA	
CC(C)Nc1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12	72013	DNNPAYODTDGISE-UHFFFAOYSA-N	308.341	4.025	5	50	DIBA	
CN(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1	4583044	DRZRYGNPPYTWEY-UHFFFAOYSA-N	311.769	4.045	5	50	DIBA	
CCCc1cc(C(=O)Nc2ccc(F)cc2[N+](=O)[O-])cs1	6757561	KFTORVAXLCTQSP-UHFFFAOYSA-N	308.334	4.000	5	50	DIBA	
O=C(Nc1cccc(Cl)c1)Nc1ccc(F)c([N+](=O)[O-])c1	369806	JXICXKSNPZUYAE-UHFFFAOYSA-N	309.684	4.031	5	50	DIBA	
O=C(CCNc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1	2522066	AGNLXLCJQMVEIA-UHFFFAOYSA-N	320.348	4.433	5	50	DIBA	
Cc1cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1C	3123106	UKZWBYHTAAEFIB-UHFFFAOYSA-N	302.286	4.221	5	50	DIBA	
CC[N+](CC)(CC)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1	4543028	DJANMJDTNYOHSA-UHFFFAOYSA-N	303.382	4.231	5	50	DIBA	
Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(Cl)c1	458429	RRQRCDXULQGTNO-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
OC[C@@H]1CCCCN1Cc1c2ccccc2cc2ccccc12	4987201	GHCGUDDMBLJKFR-SFHVURJKSA-N	305.421	4.340	5	50	DIBA	
CC[C@H](C)N(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@H](C)CC	16246974	PLZBCQGFQYMMPW-SLBKMRNZSA-N	304.390	4.034	5	50	DIBA	
Cc1c(OCC(=O)C(C)(C)C)ccc2c1oc(=O)c1ccccc12	373995	GXFAQQGDMCEODN-UHFFFAOYSA-N	324.376	4.249	5	50	DIBA	
CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]	4865533	SNVVJMWIRGOEBR-UHFFFAOYSA-N	314.385	4.021	5	50	DIBA	
Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1	5013898	BOWBEOUQCSBBHA-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1ccc(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1	555062	VQNVNYJCFFQIHL-GFCCVEGCSA-N	316.382	4.023	5	50	DIBA	
C[C@@H]1CC[C@H](N[C@@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)C1	5032061	JSGDWGPUTMTPQH-BWACUDIHSA-N	313.401	4.232	5	50	DIBA	
Cc1ccc(NC(=O)Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1	4799775	XZVYEJRDKUFVDX-UHFFFAOYSA-N	306.705	4.168	5	50	DIBA	
CCc1ccccc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]	474987	AUWDNLNYNWGSRC-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1ccc(Cl)cc1	4689092	IRRMYCVEBIJIAY-RUDMXATFSA-N	316.744	4.209	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)OCc1ccc(F)cc1	4793008	BSZQBKPCBGZERV-UHFFFAOYSA-N	324.695	4.136	5	50	DIBA	
Cc1ccc(NCc2ccccc2[N+](=O)[O-])c(Br)c1	4982247	GCAFQOSKUZCFDD-UHFFFAOYSA-N	321.174	4.278	5	50	DIBA	
O=Cc1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1	12336662	MRVOMLIXLJEXAQ-UHFFFAOYSA-N	307.758	4.353	5	50	DIBA	
O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)cc2)nc1	4092002	MFVRARTXSLLOML-UHFFFAOYSA-N	306.325	4.477	5	50	DIBA	
O=[N+]([O-])c1ccc2onc(-c3ccc(Br)cc3)c2c1	311910	JLIVPFKUSQQOIK-UHFFFAOYSA-N	319.114	4.166	5	50	DIBA	
CCc1cccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1	474410	QEKGFWXYCIGAFF-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
CC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1	4616575	WCJZLOCMKSYSEN-ZDUSSCGKSA-N	318.760	4.381	5	50	DIBA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1	47946	FAVDDVFCEHOGER-WQVCFCJDSA-N	305.374	4.212	5	50	DIBA	
O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1	103216	ZDCNKUZQMGPRIV-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=C(NC1CCCCCCC1)c1ccc(Cl)cc1[N+](=O)[O-]	476277	LXLYJYLGCTZAFY-UHFFFAOYSA-N	310.781	4.091	5	50	DIBA	
Cc1ccc(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1	555061	VQNVNYJCFFQIHL-LBPRGKRZSA-N	316.382	4.023	5	50	DIBA	
O=[N+]([O-])c1cccc(-c2csc(Nc3cccc(O)c3)n2)c1	440777	NAHRCRNXKAVLCT-UHFFFAOYSA-N	313.338	4.168	5	50	DIBA	
CCCN(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])c(Cl)c1	261493538	DCYRTJHCMQPSOB-UHFFFAOYSA-N	314.769	4.400	5	50	DIBA	
CCc1cccc(CC)c1NC(=O)Nc1cccc([N+](=O)[O-])c1	610920	MBNAAKILFSSOFO-UHFFFAOYSA-N	313.357	4.364	5	50	DIBA	
O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc2ccccc2c1	444166	MEORFLZLMYGJFW-UHFFFAOYSA-N	310.284	4.139	5	50	DIBA	
CSc1ccc(NC(=O)OCc2ccccc2[N+](=O)[O-])cc1	2156160	MFXCKKUQYSWMCA-UHFFFAOYSA-N	318.354	4.065	5	50	DIBA	
O=C(c1ccco1)N(Cc1ccccc1)c1cccc([N+](=O)[O-])c1	123493	DHJQWPFOKXQNGN-UHFFFAOYSA-N	322.320	4.035	5	50	DIBA	
Cc1ccc(Cl)cc1NC(=O)Nc1cc([N+](=O)[O-])ccc1F	2172515	HQYHCTFFBONJJA-UHFFFAOYSA-N	323.711	4.340	5	50	DIBA	
O=C(Nc1ccccc1Cl)c1cc([N+](=O)[O-])ccc1Cl	103110	XCCYXTJOTZLKCM-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-]	441617	NZKKJNVOUBMOID-UHFFFAOYSA-N	312.369	4.453	5	50	DIBA	
O=[N+]([O-])c1ccccc1/C=C/CN1CCC[C@H]2CCCC[C@H]21	229981485	HABYVBGHTDDVEI-COXPPRJISA-N	300.402	4.263	5	50	DIBA	
CC(C)(C)OP(=O)(OC(C)(C)C)c1cccc([N+](=O)[O-])c1	261507984	OOZDJDXMFVMWQG-UHFFFAOYSA-N	315.306	4.043	5	50	DIBA	
Cc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1[N+](=O)[O-]	271618	CVUPZYURSOANAZ-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cl)cc1	121336	YNCSUQIVSHCHMF-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
CCCCN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])s1	2893925	GSJOXMZZSJGKOB-UHFFFAOYSA-N	304.415	4.459	5	50	DIBA	
O=C(Nc1c(Cl)cccc1Cl)c1ccccc1[N+](=O)[O-]	31296	VGMKEKQYWUXIQW-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c(Br)c1	4050215	ZESIIBDCXDWWFV-UHFFFAOYSA-N	312.094	4.289	5	50	DIBA	
Cc1ccc2c(c1)sc1nc(-c3ccc([N+](=O)[O-])cc3)cn12	433073	DFBBAJAODRNWDS-UHFFFAOYSA-N	309.350	4.433	5	50	DIBA	
O=C(O)c1c2ccccc2c(Br)c2ccccc12	402030	WBDRSGFQJKKJCW-UHFFFAOYSA-N	301.139	4.454	5	50	DIBA	
CC(C)N(Cc1ccccc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-]	463578	ZFQPVSFXDMURIG-OUKQBFOZSA-N	324.380	4.045	5	50	DIBA	
O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccc2ccccc12	2143422	ZDQAVEJQTQHPRN-UHFFFAOYSA-N	307.309	4.392	5	50	DIBA	
C[C@H]1[C@H]2C[C@H]3C[C@@](C)(C2)C[C@@]1(Nc1ccc([N+](=O)[O-])cn1)C3	242390276	AHZHRJVWPDLFCV-HLNSEHPISA-N	301.390	4.007	5	50	DIBA	
O=[N+]([O-])c1ccccc1/C=C/CN1CCC[C@@H]2CCCC[C@H]21	229981479	HABYVBGHTDDVEI-DUUASINPSA-N	300.402	4.263	5	50	DIBA	
CCc1cccc(CC)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1	145161	MJNVIVKNJZBXLW-VAWYXSNFSA-N	324.380	4.372	5	50	DIBA	
O=[N+]([O-])c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	4344414	HNKNQFPHXUOLQW-UHFFFAOYSA-N	310.265	4.430	5	50	DIBA	biogenic
O=Cc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1	2890528	SLHWAGFVTGZGPQ-UHFFFAOYSA-N	316.363	4.168	5	50	DIBA	
CC[C@@H](C)N(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@H](C)CC	4892937	OZSQWXJJWTWEAC-DBLGQFABSA-N	304.390	4.034	5	50	DIBA	
Cc1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1C	4116752	VGUSSVCIGNSVRI-UHFFFAOYSA-N	318.720	4.145	5	50	DIBA	
C[C@H](CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1	303142	MJWFBVJELFJTHE-LLVKDONJSA-N	318.760	4.381	5	50	DIBA	
Cc1cccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])c1	4613877	YRFOAAGGAUBEDX-UHFFFAOYSA-N	306.749	4.048	5	50	DIBA	
CC(C)(C)[C@H]1CCCC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1	3080861	ZRBVEFMUUZWOSD-LSDHHAIUSA-N	305.374	4.357	5	50	DIBA	
CCSc1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1	4702244	OHEOPKKQEPQHJH-UHFFFAOYSA-N	313.382	4.105	5	50	DIBA	
CCCCNc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]	5064123	TYIWFXOFNUUEEZ-UHFFFAOYSA-N	313.357	4.059	5	50	DIBA	
Cc1ccccc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1	860167	USYOBQXHSOSUPO-VQHVLOKHSA-N	316.744	4.209	5	50	DIBA	
O=[N+]([O-])c1cccc(CN2CCC(Cc3ccccc3)CC2)c1	4990207	KNUMSOFBNCPLQD-UHFFFAOYSA-N	310.397	4.050	5	50	DIBA	
Cc1c([N+](=O)[O-])c2ccc(O)cc2n1-c1ccc(Cl)cc1	1796520	CDGIPMGXUYMVCT-UHFFFAOYSA-N	302.717	4.206	5	50	DIBA	
O=C(Nc1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1	74918	ISYNAHHMOQYVOV-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)C1(c2ccccc2)CCCC1	4419838	KOQUJUDVZUBIGQ-UHFFFAOYSA-N	310.353	4.045	5	50	DIBA	
Cc1ccc(NC(=O)c2ccc(C)c(Cl)c2)c([N+](=O)[O-])c1	4803942	XJWMQZYUHRJASG-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1Cl	858768	CHMGCUFKZSNSSW-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1ccc(C(c2ccc(C)o2)c2cccc([N+](=O)[O-])c2O)o1	35614477	LVYPAEPKTFJTIC-UHFFFAOYSA-N	313.309	4.283	5	50	DIBA	
C[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)C1	4978499	WLMPLRZXYPAGIS-AWEZNQCLSA-N	324.380	4.062	5	50	DIBA	
Cc1ccc(C)c(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1	2544913	SPZGMUCZOHEYEX-UHFFFAOYSA-N	305.717	4.084	5	50	DIBA	
Cc1cc(Br)cc2c1[nH]c1nc3ccccc3nc12	5811872	NBVYUJIVQUEFEI-UHFFFAOYSA-N	312.170	4.335	5	50	DIBA	
Cc1ccc(-c2nc(N)sc2-c2ccc([N+](=O)[O-])cc2)cc1	48930	CPYAPFRYVRRLRX-UHFFFAOYSA-N	311.366	4.276	5	50	DIBA	
C[N+]1(C[C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@@H]32)CCCCC1	226844969	VOCKPMDIHQHJAT-WCIQWLHISA-N	304.498	4.301	5	50	DIBA	biogenic
Cc1ccc2c(c1)nc1scc(-c3ccc([N+](=O)[O-])cc3)n12	5318091	CWWPKGFVPJNXSP-UHFFFAOYSA-N	309.350	4.433	5	50	DIBA	
O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3Cl)[nH]c2c1	5296585	NLHVTUMTOSNKRV-UHFFFAOYSA-N	308.124	4.445	5	50	DIBA	
C[C@@H](CC(C)(C)[N+](=O)[O-])C(=O)OCC(C)(C)CCC(C)(C)C	4582934	LIQSDCAMINJQJK-ZDUSSCGKSA-N	315.454	4.464	5	50	DIBA	
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(Cl)c1	437238	CWXVZXKYNJGIEG-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1cc(C(=O)Nc2cccc3ccccc23)ccc1[N+](=O)[O-]	258986	LIDLCSXXPAMXPW-UHFFFAOYSA-N	306.321	4.309	5	50	DIBA	
CCc1ccc(OCc2cc(C(C)(C)C)on2)c([N+](=O)[O-])c1	253432964	QHDJSLJYTMKJDQ-UHFFFAOYSA-N	304.346	4.022	5	50	DIBA	
Cc1cccc(Cl)c1NC(=O)Nc1cccc([N+](=O)[O-])c1	2156303	LJNBPQFHWTYVTN-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
CSc1ccccc1NC(=S)Nc1ccc([N+](=O)[O-])cc1	5041727	WQYXOKABOUBCFS-UHFFFAOYSA-N	319.411	4.126	5	50	DIBA	
O=[N+]([O-])c1ccc(/C=C/c2cccc(Cl)c2)c([N+](=O)[O-])c1	2164813	AKQUFSPAUCKJKS-SNAWJCMRSA-N	304.689	4.327	5	50	DIBA	
Cc1ccc([N+](=O)[O-])c(Oc2ccccc2Br)c1	94659273	BMCBCKMNZVMMQL-UHFFFAOYSA-N	308.131	4.458	5	50	DIBA	
O=C(c1ccc([N+](=O)[O-])cc1)n1c2c(c3ccccc31)CCCC2	190828	BVBPAWHYSYVLCX-UHFFFAOYSA-N	320.348	4.117	5	50	DIBA	
Cc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1[N+](=O)[O-]	70406	PDJBTJKYAMVPNB-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
CCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1	4841843	YDTVEUKSTSXIPH-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
O=C(Nc1cc(Cl)ccc1Cl)c1cccc([N+](=O)[O-])c1	103246	DMGMXRLWUJIPNI-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21	119632	QTANTQQOYSUMLC-UHFFFAOYSA-O	314.412	4.132	5	50	DIBA	world
Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1C	102087	RYAOWQFQAVOYTF-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1cc(C)c(NC(=O)c2ccccc2Cl)c([N+](=O)[O-])c1	4951496	UGNMPEAYOOFTEI-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1c(C(=O)Oc2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-]	43191229	VVWXXCXOJLRASU-UHFFFAOYSA-N	313.353	4.420	5	50	DIBA	
O=Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	308401	ATRVIOQTDTZEET-UHFFFAOYSA-N	311.215	4.218	5	50	DIBA	
Cc1cccc(C(=O)Nc2cccc(Cl)c2C)c1[N+](=O)[O-]	464877	YBFQTVCHAFAURT-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
CCCCN(CCCC)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	2745078	KEUNYFUIFGHDNH-UHFFFAOYSA-N	312.797	4.291	5	50	DIBA	
O=C(/C=C/c1cccc2ccccc12)Nc1ccc([N+](=O)[O-])cc1	4615140	MZLSDZCTFCYDGU-MDWZMJQESA-N	318.332	4.400	5	50	DIBA	
Cc1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1	376280	VPJGBUFJBNNWNG-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1C	436841	VAFZAVSKVBZZML-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
C[C@H]1CCCC[C@@H]1OC(=O)Nc1ccc([N+](=O)[O-])cc1Cl	4583053	JBGKXRXAOXUJQJ-ZANVPECISA-N	312.753	4.375	5	50	DIBA	
O=[N+]([O-])c1ccccc1/C=C/CN1CCCC[C@@H]1c1cccnc1	22023225	DQBRAIRMJKBHFQ-AHKGRUIUSA-N	323.396	4.230	5	50	DIBA	
O=[N+]([O-])c1ccc([C@H]2CO[C@@H](c3ccc(Cl)cc3)O2)cc1	310341	HQVSKFNVPCFKKI-HUUCEWRRSA-N	305.717	4.035	5	50	DIBA	
CC(C)c1ccc(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	129615	YVXOPBYFEJPUEK-IZZDOVSWSA-N	311.337	4.337	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc2ccccc2o1	5046691	CQBRJNKOMXTRHI-UHFFFAOYSA-N	316.700	4.247	5	50	DIBA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccccn1	69859	YYVHNASCJDCQPY-UHFFFAOYSA-N	300.261	4.160	5	50	DIBA	
CC1(C)C[C@@H](c2ccc([N+](=O)[O-])cc2)OC(c2ccccc2)=N1	33331	FQMFOYPCVNLHPX-INIZCTEOSA-N	310.353	4.282	5	50	DIBA	
CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1	370778	UYTPPLDEPKIWGP-HNNXBMFYSA-N	318.760	4.129	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1[N+](=O)[O-]	441676	BBLXXVTZPNCJRT-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1cc([N+](=O)[O-])ccc1NCc1cccc(Br)c1	4891795	RGJLULZVNWIVJE-UHFFFAOYSA-N	321.174	4.278	5	50	DIBA	
O=[N+]([O-])c1ccc(Nc2ccc3ccccc3c2)c([N+](=O)[O-])c1	4347692	PDAUTJGBTRLJEK-UHFFFAOYSA-N	309.281	4.400	5	50	DIBA	
Cc1ccc(NC(=O)c2cc3ccccc3cc2O)c([N+](=O)[O-])c1	3997408	YICJTPCVCUXGLG-UHFFFAOYSA-N	322.320	4.014	5	50	DIBA	
CN1c2ccccc2C(C)(C)[C@]12C=Cc1ccc([N+](=O)[O-])cc1O2	6709019	AEUPYUQQBBOQTL-LJQANCHMSA-N	322.364	4.124	5	50	DIBA	
Cc1cc(C)cc(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1	5041403	CHZHUIVHNDZOPO-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=[N+]([O-])c1ccc(-c2noc(CCC3CCCCC3)n2)cc1	310934	FCLOQBXXSVIUJA-UHFFFAOYSA-N	301.346	4.158	5	50	DIBA	
Cc1cccc(-c2noc(-c3cc([N+](=O)[O-])ccc3Cl)n2)c1	541068	GWZJVSMOXVKQKR-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
O=C(Oc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1Cl	436576	RPJQOZSXHNWQTN-UHFFFAOYSA-N	312.108	4.121	5	50	DIBA	
COc1cc2ccccc2cc1C(=O)Nc1ccccc1[N+](=O)[O-]	4689081	KRZUPSLKUXVPPB-UHFFFAOYSA-N	322.320	4.009	5	50	DIBA	
O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1Cl	452125	LQZVTONGWUIWJS-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
C[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)C1	4978498	WLMPLRZXYPAGIS-CQSZACIVSA-N	324.380	4.062	5	50	DIBA	
O=[N+]([O-])c1cccc(-c2noc(CCC3CCCCC3)n2)c1	311801	KYJJDTYQKVLJDA-UHFFFAOYSA-N	301.346	4.158	5	50	DIBA	
Cc1c(Cl)cccc1NC(=S)Nc1cccc([N+](=O)[O-])c1	16211990	SYGVEVUWGCHTKV-UHFFFAOYSA-N	321.789	4.366	5	50	DIBA	
C[C@@H](Nc1cc(N2CCCC2)ccc1[N+](=O)[O-])c1ccccc1	4104312	ZLCCOZORKUJXSJ-CQSZACIVSA-N	311.385	4.368	5	50	DIBA	
CC[N@+]1(Cc2ccccc2)C2=C(CN(C)CC2)c2ccccc21	252429283	UDZDTUFWJWBVSU-HSZRJFAPSA-N	305.445	4.274	5	50	DIBA	biogenic
C[C@H]1CCN(c2ncc([N+](=O)[O-])cc2Cl)[C@@H](c2ccco2)C1	229835255	PGAVGOWJMCKRTC-GXFFZTMASA-N	321.764	4.214	5	50	DIBA	
CCN(CC)c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12	72023	DVVPHMJKNKRDAI-UHFFFAOYSA-N	322.368	4.051	5	50	DIBA	
CCOc1ccc(Cl)cc1/C=C\c1onc(C)c1[N+](=O)[O-]	4821405	PMCPPZXPNNQWIL-XQRVVYSFSA-N	308.721	4.114	5	50	DIBA	
COc1cc([N+](=O)[O-])c(C23CC4CC(CC(C4)C2)C3)cc1OC	4693854	KALAQSZEGLFMQK-UHFFFAOYSA-N	317.385	4.080	5	50	DIBA	
O=[N+]([O-])c1ccccc1CSc1nc2ccccc2s1	230008	QMXKSFKRFXVVNW-UHFFFAOYSA-N	302.380	4.497	5	50	DIBA	biogenic
Cc1cc(C)c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1	474215	PNDYIABAPIFFGV-UHFFFAOYSA-N	318.760	4.426	5	50	DIBA	
Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1Cl	4819181	CYMLCRUHJCBYTJ-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1ccc(NC(=O)Oc2ccc(Cl)c(C)c2)c([N+](=O)[O-])c1	4799763	UYISSUHWQPIVAQ-UHFFFAOYSA-N	320.732	4.476	5	50	DIBA	
CSC[C@@H]1CCCN([C@@H](C)c2cc([N+](=O)[O-])ccc2C)C1	253433117	SFGNNXDNCILICZ-UONOGXRCSA-N	308.447	4.039	5	50	DIBA	
Cc1ccc(C)c(OC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1	4795374	LZMTWBJJOGRZKK-UHFFFAOYSA-N	320.732	4.476	5	50	DIBA	
Cc1c(NC(=O)/C=C/c2ccccc2Cl)cccc1[N+](=O)[O-]	456478	ADLWLPDZLLWSLF-MDZDMXLPSA-N	316.744	4.209	5	50	DIBA	
C[C@@H]1CCCC[C@H]1OC(=O)Nc1ccc([N+](=O)[O-])cc1Cl	4583054	JBGKXRXAOXUJQJ-NOZJJQNGSA-N	312.753	4.375	5	50	DIBA	
CC[C@@H](C)c1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-]	319251	YKVXNCRHNXTUKB-CYBMUJFWSA-N	312.369	4.290	5	50	DIBA	
O=[N+]([O-])c1ccc(Oc2ccc(Br)cc2)c(F)c1	20474712	RSDCKRHQJJDMOB-UHFFFAOYSA-N	312.094	4.289	5	50	DIBA	
O=[N+]([O-])c1ccc(N2CCc3ccccc3C2)c(C(F)(F)F)c1	4222962	ZODVADWLYRCYCU-UHFFFAOYSA-N	322.286	4.176	5	50	DIBA	in-vitro
C[C@H]1CCCC[C@H]1OC(=O)Nc1ccc([N+](=O)[O-])cc1Cl	4583055	JBGKXRXAOXUJQJ-TVQRCGJNSA-N	312.753	4.375	5	50	DIBA	
CC(=O)CCc1oc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1	184191	KEPCVLLQGUTGOW-UHFFFAOYSA-N	313.309	4.431	5	50	DIBA	biogenic
Cc1ccc(-c2noc(-c3cc([N+](=O)[O-])ccc3Cl)n2)cc1	317775	NMQCQAFOWRNTJS-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
CCCN(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1	261494052	OQZMXRGWEHNWTN-UHFFFAOYSA-N	314.341	4.148	5	50	DIBA	
Cc1ccc([C@@H](C)NC(=O)Nc2cccc([N+](=O)[O-])c2Cl)o1	225850870	WBWQPKQEPPSPTR-SECBINFHSA-N	323.736	4.032	5	50	DIBA	
O=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12	305890	YJPGYJFIVOSJSU-UHFFFAOYSA-N	307.305	4.105	5	50	DIBA	
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl	40850	YNGMASWTBSHXPM-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=[N+]([O-])c1ccc([C@H]2CO[C@H](c3ccc(Cl)cc3)O2)cc1	310343	HQVSKFNVPCFKKI-CABCVRRESA-N	305.717	4.035	5	50	DIBA	
O=C(CNc1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1	446425	KETOHIGKDROJRA-UHFFFAOYSA-N	306.321	4.043	5	50	DIBA	aggregator
C/C(=C\c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl	4599276	WHVPRUCNPAMVPL-PKNBQFBNSA-N	316.744	4.290	5	50	DIBA	
CCCn1c2ccccc2n2cc(-c3ccc([N+](=O)[O-])cc3)nc12	273012	YCOFIHYGIRCHDT-UHFFFAOYSA-N	320.352	4.274	5	50	DIBA	
O=C(NC1CCCCCCC1)c1cc([N+](=O)[O-])ccc1Cl	451771	NRGWDDPDOHNQJZ-UHFFFAOYSA-N	310.781	4.091	5	50	DIBA	
Cc1ccc(NC(=O)c2ccc3nc4ccccc4nc3c2)cc1	4020116	IJXFCBFSPDPDRY-UHFFFAOYSA-N	313.360	4.344	5	50	DIBA	
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc([N+](=O)[O-])o1	259791	RSSXDNJIKIVJNK-UHFFFAOYSA-N	320.304	4.011	5	50	DIBA	
Cc1ccc(NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1	371381	ASYNLNGTEDCBLK-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
O=[N+]([O-])c1cncc(Cl)c1OCc1cc2ccccc2s1	2325718944	FSACLGZBLBNOJS-UHFFFAOYSA-N	320.757	4.437	5	50	DIBA	
CC(C)c1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1	463080	BDKRWGMMOOIXIR-FMIVXFBMSA-N	310.353	4.370	5	50	DIBA	
O=Cc1cc([N+](=O)[O-])ccc1OCc1cccc2ccccc12	107259	YPVHXXSMRUCFNQ-UHFFFAOYSA-N	307.305	4.140	5	50	DIBA	
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1Cl	272657	KRERYMXZHZQGSX-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
C[N+]1(CCC2CCC(CC[N+]3(C)CCCC3)CC2)CCCC1	1775965152	VTPOWPTXCQIHNE-UHFFFAOYSA-N	308.554	4.054	5	50	DIBA	
O=[N+]([O-])c1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1	1384052	TWZUXIMCFHNGAT-UHFFFAOYSA-N	321.258	4.012	5	50	DIBA	
Cc1cc(NCc2ccc([N+](=O)[O-])cc2)ccc1Br	293365	IKYBHSPWCFHYTA-UHFFFAOYSA-N	321.174	4.278	5	50	DIBA	
O=C(Nc1ccc2c3c(cccc13)CC2)c1ccccc1[N+](=O)[O-]	444431	MNFCGRKHTAGJLG-UHFFFAOYSA-N	318.332	4.099	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2ccccc2c1	243994732	SEVIURALXRSQKJ-UHFFFAOYSA-N	307.309	4.392	5	50	DIBA	
CN(C)CCCNc1c2ccccc2nc2c1[nH]c1ccccc12	13675781	CTDCVGDSVHUYMA-UHFFFAOYSA-N	318.424	4.233	5	50	DIBA	
Cc1cc(C)c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c(C)c1	463111	KVLBESYWMFDTBX-CMDGGOBGSA-N	310.353	4.172	5	50	DIBA	
C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1	2839792	UJXKDGYQIXWAKM-JTQLQIEISA-N	305.717	4.166	5	50	DIBA	
O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1	90487	BVVJQOLVSLSVQN-UHFFFAOYSA-N	309.730	4.098	5	50	DIBA	
O=C(/C=C/c1cccc(Cl)c1)Nc1ccc(F)c([N+](=O)[O-])c1	473626	ZBRXTZOCAOLDAE-QPJJXVBHSA-N	320.707	4.039	5	50	DIBA	
COC(=O)c1cc(-c2cccc3ccccc23)cc([N+](=O)[O-])c1	97757008	YVLIMYSFWRACKG-UHFFFAOYSA-N	307.305	4.202	5	50	DIBA	
Cc1ccc(O)c2nc(/C=C/c3ccccc3[N+](=O)[O-])ccc12	3897147	QKYTWGNDUUQSTQ-BQYQJAHWSA-N	306.321	4.327	5	50	DIBA	
CC[C@H](C)c1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-]	319252	YKVXNCRHNXTUKB-ZDUSSCGKSA-N	312.369	4.290	5	50	DIBA	
O=[N+]([O-])c1ccccc1Nc1c(F)c(F)c(F)c(F)c1F	22340468	VJSTUHWZPKTRPX-UHFFFAOYSA-N	304.174	4.034	5	50	DIBA	
O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(Cl)c1	438676	CRCSANLRKXGLFO-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1ccc(C)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1	103049	OAKXSHAPYKCFOK-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1	608572	OFQYLXJMJJGXHQ-UHFFFAOYSA-N	324.380	4.354	5	50	DIBA	
O=C(Nc1ccc2c3c(cccc13)CC2)c1cccc([N+](=O)[O-])c1	244276	WHXWJWQHWUFEHQ-UHFFFAOYSA-N	318.332	4.099	5	50	DIBA	aggregator
O=c1cc(-c2ccc3c(c2)OCO3)oc2ccc3ccccc3c12	71769141	TVJUNXVKBKWXPO-UHFFFAOYSA-N	316.312	4.342	5	50	DIBA	
Cc1ccc(CNc2nccc3c2c(=O)oc2ccccc23)cc1	1848443345	JBQWFTPSZUKILG-UHFFFAOYSA-N	316.360	4.262	5	50	DIBA	
Cc1cccc(Cl)c1NC(=O)c1cccc([N+](=O)[O-])c1C	43191152	MDBBLXJSDGIGQV-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1cc(C(=O)Oc2cc(C)c(Cl)c(C)c2)ccc1[N+](=O)[O-]	149162	ROFWWNMDCOXSBR-UHFFFAOYSA-N	319.744	4.393	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1[N+](=O)[O-]	69333	YDNSNBQUGLSJRG-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	in-vivo
Cc1cccc(C)c1OC(=O)c1ccc([N+](=O)[O-])cc1Cl	129573	RYESANRNIDLQPB-UHFFFAOYSA-N	305.717	4.084	5	50	DIBA	
CCCC[C@@H](CC)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl	2988239	QLGCSVQNOOUWQB-LLVKDONJSA-N	312.797	4.194	5	50	DIBA	
CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CCCCC1	102186	DSEGTCSERAIXAT-UHFFFAOYSA-N	310.781	4.043	5	50	DIBA	
Cc1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1	303362	HLBKJMRUYJLKSK-WEVVVXLNSA-N	316.744	4.209	5	50	DIBA	
C(CCC[N+]12CCCC1CCC2)CC[N+]12CCCC1CCC2	1775971174	XFDQSOSZEIIGRP-UHFFFAOYSA-N	306.538	4.093	5	50	DIBA	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2ccccc2c1	437117	IUOYKNWZQYRBBM-KPKJPENVSA-N	318.332	4.400	5	50	DIBA	
O=C(CCCc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1	458509	NEWUNKHEKODIHV-UHFFFAOYSA-N	318.760	4.210	5	50	DIBA	
O=Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C(F)(F)F)cc1	153632	XKPAMQPTGFMKOV-UHFFFAOYSA-N	311.215	4.218	5	50	DIBA	
Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1Cl	291659	JSGJEVHVLVBEOO-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
COC(=O)c1ccccc1Sc1ccc(Cl)cc1[N+](=O)[O-]	12417886	BLMSDYLLYNMPHJ-UHFFFAOYSA-N	323.757	4.186	5	50	DIBA	
CC1(C)C[C@H](c2ccc([N+](=O)[O-])cc2)OC(c2ccccc2)=N1	33332	FQMFOYPCVNLHPX-MRXNPFEDSA-N	310.353	4.282	5	50	DIBA	
Cc1cc(NCc2cccc([N+](=O)[O-])c2)ccc1Br	292717	OXUMEANZOMJJEB-UHFFFAOYSA-N	321.174	4.278	5	50	DIBA	
Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-]	476975	ZMBYWCPUULJLRQ-UHFFFAOYSA-N	312.369	4.453	5	50	DIBA	
O=[N+]([O-])c1cccc(-c2noc(-c3cccc4ccccc34)n2)c1	562844	WARCWUVFPAHMKV-UHFFFAOYSA-N	317.304	4.465	5	50	DIBA	
O=[N+]([O-])c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1	239727	XMDDGLDGPJZGSI-UHFFFAOYSA-N	310.397	4.050	5	50	DIBA	
O=C(Nc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1Cl	103029	PLRZPNNAJHBDOG-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1	4410644	CTRSWMDJBKJDRK-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
CN1CCCN(Cc2c3ccccc3cc3ccccc23)CC1	22586675	FKAFEHZBVNHDKO-UHFFFAOYSA-N	304.437	4.131	5	50	DIBA	
CC[C@@H](c1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1	311459	HUUBADWCJIANTP-HNNXBMFYSA-N	309.325	4.187	5	50	DIBA	
CCCCCC[P@](=O)(OC)Oc1ccc([N+](=O)[O-])cc1	90440960	RMJQAOXPKANPMM-FQEVSTJZSA-N	301.279	4.393	5	50	DIBA	in-vitro
O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cc2ccccc2o1	259725	BYASSBVNXXDVCM-UHFFFAOYSA-N	316.700	4.247	5	50	DIBA	
Cc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)c(Cl)c1	457944	VIHRHLAFMFWEPX-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
O=[N+]([O-])c1ccc(SC2Cc3ccccc3C2)c2ccncc12	2325737366	TWWSLQQGIMHZDN-UHFFFAOYSA-N	322.389	4.403	5	50	DIBA	
C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1	472118	UJXKDGYQIXWAKM-SNVBAGLBSA-N	305.717	4.166	5	50	DIBA	
Cc1ccc(Br)c2c(=O)c3ccccc3sc12	953048021	QFUJJBSGLCDRNY-UHFFFAOYSA-N	305.196	4.486	5	50	DIBA	
Cc1cc(Cl)ccc1OC(=O)Nc1ccc(F)c([N+](=O)[O-])c1	3086134	BLGHMTHRPTUQSM-UHFFFAOYSA-N	324.695	4.307	5	50	DIBA	
O=C(Oc1ccc2c(c1)oc(=O)c1ccccc12)c1cccs1	63674	FKYNAIGQKABWIJ-UHFFFAOYSA-N	322.341	4.227	5	50	DIBA	
COc1ccc2c(c1)c1nc3cc4ccccc4cc3nc1n2C	208465	DNWATAFIOQWQDM-UHFFFAOYSA-N	313.360	4.437	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1	103232	AAOYGVPYAAIBPO-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)(C(C)C)C(C)C	3121836	ULDMLAXZJLFVGR-UHFFFAOYSA-N	307.390	4.458	5	50	DIBA	
O=[N+]([O-])c1cc(Cl)c(Br)c(C(F)(F)F)c1	22001445	IONFQMMPFFGZFI-UHFFFAOYSA-N	304.449	4.030	5	50	DIBA	
CCCCN(CCCC)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]	2082439	YXYKZYIDUAHCMZ-UHFFFAOYSA-N	312.797	4.291	5	50	DIBA	
C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](C)c1ccc([N+](=O)[O-])cc1	3122022	GLPAHEFEBDSJFR-RYUDHWBXSA-N	300.314	4.410	5	50	DIBA	
C[C@@H]1CCN(c2ncc([N+](=O)[O-])cc2Cl)[C@@H](c2ccco2)C1	229835247	PGAVGOWJMCKRTC-ZWNOBZJWSA-N	321.764	4.214	5	50	DIBA	
Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)c(C)c1	2544914	QTTVPFXKYNQUCA-UHFFFAOYSA-N	305.717	4.084	5	50	DIBA	
COc1cc2ccccc2cc1C(=O)Nc1cccc([N+](=O)[O-])c1	247791	BLUCXGTVTGUHNP-UHFFFAOYSA-N	322.320	4.009	5	50	DIBA	
O=C(CCNc1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1	449916	YEMDWTQRVPXBDQ-UHFFFAOYSA-N	320.348	4.433	5	50	DIBA	
CC(=O)c1ccc(OCc2ccc(C)c([N+](=O)[O-])c2)c(Cl)c1	3880966	FXHANCIYSSYLGH-UHFFFAOYSA-N	319.744	4.338	5	50	DIBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(Cl)cc1	4794792	AAPUCYYVEYWHIH-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
Cc1c/c(=N\c2ccccc2)c2c([N+](=O)[O-])c(C)cc(C)c2[nH]1	435727	QGVCWLLKDJWQQF-UHFFFAOYSA-N	307.353	4.234	5	50	DIBA	
O=[N+]([O-])c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1	153606	HYDDMDMPOBVPLO-UHFFFAOYSA-N	318.638	4.454	5	50	DIBA	
CCc1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	4589518	GLSVCZUDSFHUBA-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
Cc1cc(C(=O)Nc2cccc3c2CCCC3)ccc1[N+](=O)[O-]	859084	VGXDOWOOZZDNFT-UHFFFAOYSA-N	310.353	4.034	5	50	DIBA	
O=C(/C=C/c1c(F)cccc1Cl)Nc1cccc([N+](=O)[O-])c1	376424	BCJSVPCRCSJHDR-BQYQJAHWSA-N	320.707	4.039	5	50	DIBA	
O=[N+]([O-])c1cc([N+](=O)[O-])c2cc(-c3ccc(F)cc3)oc2c1	3618456	FIUMYEATCQYFAF-UHFFFAOYSA-N	302.217	4.055	5	50	DIBA	
O=[N+]([O-])c1ccccc1-c1cc(-c2cc(Cl)ccc2O)n[nH]1	13126650	YBUYLNJZNUDBCW-UHFFFAOYSA-N	315.716	4.011	5	50	DIBA	
O=C(Nc1cccc(Cl)c1)c1cc([N+](=O)[O-])ccc1Cl	103107	UXTKSGXGNONLHR-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
CCCC[C@@H](CC)CNC(=S)Nc1cccc([N+](=O)[O-])c1	7350677	BMMWFKUOSAOHDT-GFCCVEGCSA-N	309.435	4.098	5	50	DIBA	
CCc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1	2573546	WHNHHTTVPIHDAM-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
O=[N+]([O-])c1cccc(Oc2nc(Cl)nc3ccsc23)c1	219810017	NZXIACCHHSKZIA-UHFFFAOYSA-N	307.718	4.045	5	50	DIBA	
C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)c1ccc([N+](=O)[O-])cc1	472185	VOSKSEUTHLLLAF-VIFPVBQESA-N	322.723	4.130	5	50	DIBA	
CCOc1cc(/C=C/[N+](=O)[O-])ccc1OCc1ccc(F)cc1	475604	JNTCSOPGQRXESY-MDZDMXLPSA-N	317.316	4.051	5	50	DIBA	
Cc1nn2c3cc(N4CCCCC4)ccc3nc2c2ccccc12	558808	BHYKZXQUUOZLKC-UHFFFAOYSA-N	316.408	4.334	5	50	DIBA	
COc1ccc(SC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1	2173680	WEBMZGORUVZWOZ-UHFFFAOYSA-N	318.354	4.236	5	50	DIBA	
CC1(C)C[C@@H](c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CCO1	42818	DQSMZCRNWAFLGI-LBPRGKRZSA-N	318.398	4.391	5	50	DIBA	
Cc1cc(SCc2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	1857777701	LLIAIOFHBCTOSW-UHFFFAOYSA-N	304.327	4.104	5	50	DIBA	
O=[N+]([O-])c1cc(-c2nc3ccccc3[nH]2)c(Cl)cc1Cl	436842	ZFRTZQFEZGRWEA-UHFFFAOYSA-N	308.124	4.445	5	50	DIBA	
CC(C)N(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1	4776694	YWRJAVLKOLLNJM-UHFFFAOYSA-N	305.378	4.170	5	50	DIBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(C)(C)C)cc1	78351	GUCYXFLYVUTKGY-UHFFFAOYSA-N	312.369	4.453	5	50	DIBA	
O=[N+]([O-])c1cc(F)ccc1Oc1ccccc1Br	19868799	LMGLRHHMSASKDD-UHFFFAOYSA-N	312.094	4.289	5	50	DIBA	
Cc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1[N+](=O)[O-]	369297	ITXOHLPCKUGGKB-VQHVLOKHSA-N	316.744	4.209	5	50	DIBA	
O=[N+]([O-])c1ccc(Cl)cc1CN1CCC[C@H]2CCCC[C@H]21	229912627	SOUCLYRTNZEQAC-IUODEOHRSA-N	308.809	4.403	5	50	DIBA	
CCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1C	272764	HOUMJJKQVHPDHR-UHFFFAOYSA-N	318.760	4.223	5	50	DIBA	
O=[N+]([O-])c1ccc(-c2csc(N3CCCCCC3)n2)cc1	307275	MBYRHGKOUBURHB-UHFFFAOYSA-N	303.387	4.099	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1Cl	5583791	JEOKYVBDDJRWBL-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=[N+]([O-])c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1	5063830	PCGLAMBTDUKVPY-UHFFFAOYSA-N	313.338	4.168	5	50	DIBA	
C[C@H](C(=O)Nc1cccc2c1CCCC2)c1ccc([N+](=O)[O-])cc1	472220	BOTPOOTWDITEDU-ZDUSSCGKSA-N	324.380	4.216	5	50	DIBA	
O=[N+]([O-])c1c(Cl)cc(N2CCCCC2)cc1N1CCCCC1	5223882	ABGRFPJJPSNIGM-UHFFFAOYSA-N	323.824	4.229	5	50	DIBA	
CCCCc1cc2c(c(NC(=O)CC)n1)c(=O)oc1ccccc12	100130566	JRANCSYOHRUOOC-UHFFFAOYSA-N	324.380	4.032	5	50	DIBA	
C[C@@H]1CC[C@@H](N[C@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)C1	621436171	JSGDWGPUTMTPQH-QFSBIZTOSA-N	313.401	4.232	5	50	DIBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CCSc1ccccc1	4740510	AOPAYODOJOVITA-UHFFFAOYSA-N	316.382	4.024	5	50	DIBA	
CCc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1	288765	MPVPTBGVNFUJNC-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
O=Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12	453603	SCYFBOAJMOUKTN-UHFFFAOYSA-N	307.305	4.140	5	50	DIBA	
Cc1cc(NCc2ccccc2[N+](=O)[O-])ccc1Br	295115	IIZLBCZIYOAQHU-UHFFFAOYSA-N	321.174	4.278	5	50	DIBA	
CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1	370779	UYTPPLDEPKIWGP-OAHLLOKOSA-N	318.760	4.129	5	50	DIBA	
CCCCc1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1	2584895	JNLBSVYBCIBNNB-UHFFFAOYSA-N	312.369	4.119	5	50	DIBA	
Cc1cc(C)c(NC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(C)c1	3086094	PUDNJQHJGPCZNK-UHFFFAOYSA-N	313.357	4.472	5	50	DIBA	
CCOc1cc2nc3[nH]c4ccccc4c3nc2cc1OCC	5094726	PMIAWVISTYNSGG-UHFFFAOYSA-N	307.353	4.062	5	50	DIBA	
O=[N+]([O-])c1cccc(CSc2nc3ccccc3s2)c1	2841880	RUKMOTVBCYHOCZ-UHFFFAOYSA-N	302.380	4.497	5	50	DIBA	
CN(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1	4794920	OQKXAQQYJUNHIE-UHFFFAOYSA-N	323.711	4.056	5	50	DIBA	
Cc1cc([N+](=O)[O-])cc2nc(COc3ccc(Cl)cc3)oc12	1772491506	WQLACUGYNRTDDR-UHFFFAOYSA-N	318.716	4.277	5	50	DIBA	
Cc1ccc(C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C)c1	4706655	PPPOUPJRQXBXOP-UHFFFAOYSA-N	324.380	4.043	5	50	DIBA	
O=C(O)c1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1	71769140	DSAHIELEOBDLHL-UHFFFAOYSA-N	316.312	4.311	5	50	DIBA	
Cc1cc(C)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1	133729	MKSVXTNTHLPRBS-UHFFFAOYSA-N	318.760	4.426	5	50	DIBA	
CCc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl	127344	UXBLPOMKLGLLBB-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
O=Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1	153633	AMRNMVQQJYAXBV-UHFFFAOYSA-N	311.215	4.218	5	50	DIBA	
CCc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl	101971	SWMIVNNGDPOPMN-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
Cc1c(NC(=O)c2csc3c2CCCC3)cccc1[N+](=O)[O-]	1054104	RSVFJSRDFOSZRF-UHFFFAOYSA-N	316.382	4.096	5	50	DIBA	
Cc1cc(OCc2nc3ccccc3s2)ccc1[N+](=O)[O-]	528982	IILRKKRYLIKPHK-UHFFFAOYSA-N	300.339	4.092	5	50	DIBA	
CCCC[C@H](CC)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl	2988240	QLGCSVQNOOUWQB-NSHDSACASA-N	312.797	4.194	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1Cl	4582809	FMYJCMNWNPZSQB-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc2ccccc2o1	4545068	BOCHCTXMZSDOFP-UHFFFAOYSA-N	316.700	4.247	5	50	DIBA	
O=C(CCc1ccccc1)Nc1ccc([N+](=O)[O-])c2ccccc12	4845114	GQTCMJDMKIJYGQ-UHFFFAOYSA-N	320.348	4.319	5	50	DIBA	
O=C(/C=C/c1ccccc1Cl)Nc1cc([N+](=O)[O-])ccc1F	455654	JFFIUTRUJHIYNC-VMPITWQZSA-N	320.707	4.039	5	50	DIBA	
Cc1ccc(C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1	4702166	MWMVOWAAGHWQOS-UHFFFAOYSA-N	324.380	4.125	5	50	DIBA	
CC(C)(C)[C@H]1CCc2nc(N)c3c(=O)oc4ccccc4c3c2C1	19015023	JONBSVGDEYLTQJ-NSHDSACASA-N	322.408	4.074	5	50	DIBA	
COC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C	72932930	QBDLLAFFRJOLHZ-UHFFFAOYSA-N	309.362	4.335	5	50	DIBA	in-vitro
Cc1ccc(SCCC(=O)c2cccc([N+](=O)[O-])c2)cc1	2519811	GSFSIYJOPUITLX-UHFFFAOYSA-N	301.367	4.268	5	50	DIBA	
Cc1cccc(NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	370775	NWWSPLKVJJBMFJ-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
O=[N+]([O-])c1ccc([C@@H]2CO[C@H](c3ccc(Cl)cc3)O2)cc1	310344	HQVSKFNVPCFKKI-GJZGRUSLSA-N	305.717	4.035	5	50	DIBA	
O=c1c2c(-c3ccccc3)nc3ccccc3[nH]c=2c2ccccc12	2385460	RMXILNLSOMBLRH-UHFFFAOYSA-N	322.367	4.468	5	50	DIBA	
CCOc1ccc([N+](=O)[O-])cc1CNC1CCCCCCC1	4820572	RHYXKVVALUUMJH-UHFFFAOYSA-N	306.406	4.196	5	50	DIBA	
CCc1cccc(C)c1NC(=O)/C=C/c1ccccc1[N+](=O)[O-]	464973	QOVLELQKWAKEEJ-VAWYXSNFSA-N	310.353	4.118	5	50	DIBA	
CCCN(Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)CC1CC1	277101	RRDIODQLQGLGRB-UHFFFAOYSA-N	314.385	4.477	5	50	DIBA	
CC1=CC(C)(C)N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21	295413	IKJOFKIFOVZUDW-UHFFFAOYSA-N	322.364	4.437	5	50	DIBA	
CCCCOC(=O)n1c(=S)sc2cc([N+](=O)[O-])ccc21	3106432	JWWXBAVBZSCTCB-UHFFFAOYSA-N	312.372	4.125	5	50	DIBA	
CCN(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])c(Cl)c1	261494016	OAXNTDFLTKDLAK-UHFFFAOYSA-N	300.742	4.010	5	50	DIBA	
Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-]	259008	KQEQFJYYETUTSQ-UHFFFAOYSA-N	324.258	4.174	5	50	DIBA	
C[C@@H](C1CC1)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1	242763	NRVMYFBGYFOCNP-ZDUSSCGKSA-N	310.353	4.040	5	50	DIBA	
Cn1c2ccc(Br)cc2c2nc3ccccc3nc21	191753	ZHRFTRQRFPZGCB-UHFFFAOYSA-N	312.170	4.037	5	50	DIBA	
CC(C)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1	331101	MNYLZZXTJJYHJL-UHFFFAOYSA-N	302.305	4.110	5	50	DIBA	
CSC[C@@H]1CCCN([C@H](C)c2cc([N+](=O)[O-])ccc2C)C1	253433118	SFGNNXDNCILICZ-ZIAGYGMSSA-N	308.447	4.039	5	50	DIBA	
Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(Cl)cc2Cl)cc1	455627	BAPHRMNFWZSVGS-UHFFFAOYSA-N	310.136	4.441	5	50	DIBA	
COc1ccc2c([N+](=O)[O-])c(SCc3ccccc3)[nH]c2c1	617126	NDWALJKSTFZAHM-UHFFFAOYSA-N	314.366	4.377	5	50	DIBA	
Cc1c(Cl)cccc1NC(=O)Nc1ccc(F)c([N+](=O)[O-])c1	1752978	SYOUDUPQOFSHQM-UHFFFAOYSA-N	323.711	4.340	5	50	DIBA	
Cc1ccc(NC(=O)Oc2cccc3cccnc23)c([N+](=O)[O-])c1	4799745	RCSRDEOPASDARV-UHFFFAOYSA-N	323.308	4.062	5	50	DIBA	
C[N@+]12CCc3c([nH]c4ccccc34)[C@@H]1[C@@H]1CC(Cl)=CC[C@H]1C2	252441320	PWQAMWMJMNBVIA-GPHCJMAUSA-N	313.852	4.374	5	50	DIBA	biogenic
C[C@@H](C(=O)Nc1cccc2c1CCCC2)c1ccc([N+](=O)[O-])cc1	472221	BOTPOOTWDITEDU-CYBMUJFWSA-N	324.380	4.216	5	50	DIBA	
CCCn1c2ccccc2c2nc3cc(OC)c(OC)cc3nc21	1471352	JJSWGWVFKHTHGN-UHFFFAOYSA-N	321.380	4.165	5	50	DIBA	
C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C)c1ccc([N+](=O)[O-])cc1	3122020	GLPAHEFEBDSJFR-TXEJJXNPSA-N	300.314	4.410	5	50	DIBA	
O=C(c1ccco1)N(Cc1cccc([N+](=O)[O-])c1)c1ccccc1	230050	WSXDAGGTVQTBFQ-UHFFFAOYSA-N	322.320	4.035	5	50	DIBA	
CCOc1nc(-c2ccccc2)c([N+](=O)[O-])c(-c2ccccc2)n1	431616	JTCXJFHMUVKKBB-UHFFFAOYSA-N	321.336	4.118	5	50	DIBA	
O=[N+]([O-])c1cccc(Cl)c1CSc1nc2ccccc2[nH]1	467631	FXCJKDMAIKKASL-UHFFFAOYSA-N	319.773	4.417	5	50	DIBA	
Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	450427	MEQXXBSYAOPFEW-WEVVVXLNSA-N	316.744	4.209	5	50	DIBA	
CCCC[C@H](CC)CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-]	2086310	XZMGOHTXPMGWMX-NSHDSACASA-N	312.797	4.194	5	50	DIBA	
O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1	288217	BWBFPYUOUPTXMO-UHFFFAOYSA-N	319.316	4.481	5	50	DIBA	
CCCCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	4773202	OGWIGDIOYHGWEG-UHFFFAOYSA-N	321.255	4.124	5	50	DIBA	
O=Cc1ccc(Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1	167776	GUZZMRYJCXHFMK-UHFFFAOYSA-N	311.215	4.218	5	50	DIBA	
C/C(=C\c1ccccc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	4917139	UTKRUWZLAKHIDL-PKNBQFBNSA-N	316.744	4.290	5	50	DIBA	
C[C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1	859816	NGKLPNAEINKCFJ-NSHDSACASA-N	318.760	4.381	5	50	DIBA	
O=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@]1(N1CCCCC1)O2	19905379	YNVCWGSXSPXVJS-SFHVURJKSA-N	314.385	4.127	5	50	DIBA	
O=[N+]([O-])c1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1	1123049	GMKDMJZFYJLARY-UHFFFAOYSA-N	313.338	4.168	5	50	DIBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1ccccc1Cl	4551780	RNGSGOMIDYZYGK-RMKNXTFCSA-N	316.744	4.209	5	50	DIBA	
O=[N+]([O-])c1ccc2[nH]cc([C@@H](c3ccccc3)N3CCCC3)c2c1	1775971528	SBQNUEHKVGCOID-LJQANCHMSA-N	321.380	4.261	5	50	DIBA	
O=[N+]([O-])c1cc(F)ccc1Oc1ccc(Br)cc1	19868816	XPSWPTPIDDAPRC-UHFFFAOYSA-N	312.094	4.289	5	50	DIBA	in-vitro
C[C@@H]1CC[C@H](N[C@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)C1	435305	JSGDWGPUTMTPQH-PEBVRCNWSA-N	313.401	4.232	5	50	DIBA	
O=C(O)/C=C/c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1	168511	YRZACPMHPPEDMV-KRXBUXKQSA-N	319.700	4.138	5	50	DIBA	
Cc1cc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1	131434	MZAYPZUSWYSPET-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
C[C@@H]1[C@H]2C[C@H]3C[C@@](C)(C2)C[C@@]1(Nc1ccc([N+](=O)[O-])cn1)C3	242390275	AHZHRJVWPDLFCV-BCBCSNLJSA-N	301.390	4.007	5	50	DIBA	
Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]	439062	GTRKESNGMKEOAW-UHFFFAOYSA-N	306.321	4.309	5	50	DIBA	
Cc1ccc2c(C)c(C(=O)Nc3ccccc3[N+](=O)[O-])oc2c1	5028164	LXCIKEUEMGGXQV-UHFFFAOYSA-N	310.309	4.210	5	50	DIBA	
CC[n+]1c(/C=C\c2ccc([N+](=O)[O-])cc2)ccc2ccccc21	4530003	IPRNYUFXUPPBRF-XFFZJAGNSA-N	305.357	4.226	5	50	DIBA	
O=C(O)/C(=C/c1ccccc1[N+](=O)[O-])c1cccc2ccccc12	43761399	UPOKWENWGWCJMB-SFQUDFHCSA-N	319.316	4.373	5	50	DIBA	
Cc1ccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])cc1C	4676019	IYPQKOJTKWXJHQ-UHFFFAOYSA-N	320.776	4.356	5	50	DIBA	
C[C@@H]1CCCC[C@@H]1OC(=O)Nc1ccc([N+](=O)[O-])cc1Cl	4583052	JBGKXRXAOXUJQJ-RNCFNFMXSA-N	312.753	4.375	5	50	DIBA	
O=C(Nc1cccc(Cl)c1Cl)c1cccc([N+](=O)[O-])c1	103249	QNLGDOYJBSELOL-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=C(Oc1ccc2c(c1)oc(=O)c1ccccc12)C1CCCCC1	112162	HNVRZYAIIQZCJG-UHFFFAOYSA-N	322.360	4.432	5	50	DIBA	
O=[N+]([O-])c1ccc(COc2ccc(Cl)c3cccnc23)cc1	472019	DHPUNLAHPIKGIV-UHFFFAOYSA-N	314.728	4.375	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)OCc1cccc(F)c1	4793104	MSXJFHBOJNQRFV-UHFFFAOYSA-N	324.695	4.136	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1Cl	103041	UKJLTHUFHVQDQS-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=C(CSc1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1	616963	UXRAWXQZYWQUTC-UHFFFAOYSA-N	324.361	4.118	5	50	DIBA	
O=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@@]1(N1CCCCC1)O2	19905380	YNVCWGSXSPXVJS-GOSISDBHSA-N	314.385	4.127	5	50	DIBA	
O=C(Nc1cc(Cl)ccc1Cl)c1ccccc1[N+](=O)[O-]	103153	KKAHDEOCPBDOEN-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
CC(C)c1ccc(NCCC(=O)c2ccc([N+](=O)[O-])cc2)cc1	462710	JCEXYVKYAQFXJC-UHFFFAOYSA-N	312.369	4.403	5	50	DIBA	
CCn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1	100092374	QTANTQQOYSUMLC-UHFFFAOYSA-N	313.404	4.495	5	50	DIBA	in-vitro
COC(=O)c1cc(-c2ccc(C)cc2Cl)cc([N+](=O)[O-])c1	97757260	HCUNFDDXLJMCIP-UHFFFAOYSA-N	305.717	4.010	5	50	DIBA	
O=[N+]([O-])c1ccccc1/C=C/CN1CCCC[C@H]1c1cccnc1	22023226	DQBRAIRMJKBHFQ-YOCVDRLZSA-N	323.396	4.230	5	50	DIBA	
Nc1ccccc1-c1nc2ccccc2c2nc3ccccc3n12	44910	BCEFYZTUVNOBOY-UHFFFAOYSA-N	310.360	4.285	5	50	DIBA	
Cc1ccc2c(CC(=O)Nc3cccc([N+](=O)[O-])c3)coc2c1C	1051018	DPURVTCUGYDKGH-UHFFFAOYSA-N	324.336	4.139	5	50	DIBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)Oc1ccc(Cl)cc1	1640304	WHKATFPVQCXRBL-UHFFFAOYSA-N	306.705	4.168	5	50	DIBA	
Cc1cc(C)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1	4703980	NMIBZKHJTIPNCI-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=C1C[C@H](c2ccccc2[N+](=O)[O-])c2c(ccc3ccccc23)N1	427715	RORWKCQVUIVESP-OAHLLOKOSA-N	318.332	4.222	5	50	DIBA	
O=C(/C=C/c1cccc2ccccc12)Nc1cccc([N+](=O)[O-])c1	454549	XZUIQHSTXPVJKP-VAWYXSNFSA-N	318.332	4.400	5	50	DIBA	
Cc1c(NC(=O)c2oc3ccccc3c2C)cccc1[N+](=O)[O-]	1053641	GYLRWOORBJTZAD-UHFFFAOYSA-N	310.309	4.210	5	50	DIBA	
Cc1c(C(=O)Nc2ccccc2[N+](=O)[O-])oc2ccc(F)cc12	5028170	AACKEKLCXHJFSM-UHFFFAOYSA-N	314.272	4.041	5	50	DIBA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1	4013266	FAVDDVFCEHOGER-DAXOMENPSA-N	305.374	4.212	5	50	DIBA	
O=C(O)c1ccccc1Sc1cc(Cl)ccc1[N+](=O)[O-]	71769245	UFBJZZVXHMCWDE-UHFFFAOYSA-N	309.730	4.098	5	50	DIBA	
O=Cc1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2s1	3278540	FLSRTGFBOYMPRY-UHFFFAOYSA-N	316.363	4.168	5	50	DIBA	
Cc1c(NC(=O)/C=C/c2ccc(Cl)cc2)cccc1[N+](=O)[O-]	465304	QGEFHECINNSSGR-JXMROGBWSA-N	316.744	4.209	5	50	DIBA	
O=C(/C=C/c1ccc(F)cc1)Nc1cc([N+](=O)[O-])ccc1Cl	476821	SZJVRMCQZJHWFC-FPYGCLRLSA-N	320.707	4.039	5	50	DIBA	
Cc1cc(Cl)ccc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1	4803596	JLGFUTHDMPBANQ-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]	2485734	YARWBRJPBHXDAX-UHFFFAOYSA-N	324.258	4.174	5	50	DIBA	
Cc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3Cl)n2)c1	1061464	IIPAGIFYOFRWSG-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
Cc1ccc(C(=O)CCNc2ccc(Cl)c([N+](=O)[O-])c2)cc1	2520605	UHUJYECFNVIMRH-UHFFFAOYSA-N	318.760	4.242	5	50	DIBA	
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2N1	195126	PZEQKGJBRUUZSW-QGZVFWFLSA-N	318.332	4.222	5	50	DIBA	aggregator
CC[N@@+]1(Cc2ccccc2)C2=C(CN(C)CC2)c2ccccc21	252429284	UDZDTUFWJWBVSU-QHCPKHFHSA-N	305.445	4.274	5	50	DIBA	biogenic
Cc1c(Cl)cccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1	293194	TZFTWBYGAUYBRS-CMDGGOBGSA-N	316.744	4.209	5	50	DIBA	
Cc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc12	69231	FDMJCJMSRLMQFO-UHFFFAOYSA-N	311.366	4.139	5	50	DIBA	
CC(=O)Nc1cc(Oc2cccc(Cl)c2)c(C)cc1[N+](=O)[O-]	4072844	MFUQXDJANKIWOO-UHFFFAOYSA-N	320.732	4.307	5	50	DIBA	
Cc1c(NC(=O)c2csc3ccccc23)cccc1[N+](=O)[O-]	1053603	POLHDGGTIKULTP-UHFFFAOYSA-N	312.350	4.370	5	50	DIBA	
O=[N+]([O-])c1ccc(OCCCCCCN2CCCCC2)cc1	2494468	RJKXCTZHOYBQAS-UHFFFAOYSA-N	306.406	4.020	5	50	DIBA	
O=C(Oc1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1	123930	LXEDUJYAENAZGC-UHFFFAOYSA-N	312.108	4.121	5	50	DIBA	
O=C(OCc1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1	618088	OZLTZGCVQYSSKP-UHFFFAOYSA-N	307.305	4.105	5	50	DIBA	
O=[N+]([O-])c1cccc(NCn2c(=S)sc3ccccc32)c1	1760830	QXJUHNJHOMXNDT-UHFFFAOYSA-N	317.395	4.410	5	50	DIBA	in-vitro
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)c2c(ccc3ccccc23)N1	124168	OULQVGXMYCRFAL-INIZCTEOSA-N	318.332	4.222	5	50	DIBA	
O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1Cl	300747	RKIGQAPHKRNILC-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(F)c(Cl)c1	442301	WSFHWDIAZVWAPB-QPJJXVBHSA-N	320.707	4.039	5	50	DIBA	
Cc1c2c(cc([N+](=O)[O-])c1OC(=O)c1ccccc1)CCCC2	529279	IIMZCWMVOYEZGL-UHFFFAOYSA-N	311.337	4.001	5	50	DIBA	
COc1ccccc1Nc1ccc(Br)cc1[N+](=O)[O-]	109967831	YQAOQUVUFFSFLO-UHFFFAOYSA-N	323.146	4.110	5	50	DIBA	
COc1cccc2ccc(/C=C/c3cccc([N+](=O)[O-])c3)nc12	4725639	OYHXSJYTOUVORV-CSKARUKUSA-N	306.321	4.322	5	50	DIBA	
O=[N+]([O-])c1ccc(Cl)cc1CN1CCC[C@@H]2CCCC[C@@H]21	4989034	SOUCLYRTNZEQAC-WFASDCNBSA-N	308.809	4.403	5	50	DIBA	
Cc1cc(C)c(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)c(C)c1	1060138	JYDNZIKPNQPVLU-UHFFFAOYSA-N	321.380	4.432	5	50	DIBA	
CC(C)c1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	4695562	IYVWAUPNGVVTEP-LFYBBSHMSA-N	310.353	4.370	5	50	DIBA	
Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1Cl	102233	HSXRKXCZGRXMBR-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=[N+]([O-])c1ccc(CSc2nc3ccccc3s2)cc1	59268	LLIQPZZJZQYJNR-UHFFFAOYSA-N	302.380	4.497	5	50	DIBA	biogenic
CCc1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1	474238	XPKDLKIXDSQSHJ-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1	1233745	FAVDDVFCEHOGER-UHOFOFEASA-N	305.374	4.212	5	50	DIBA	
CC(C)N(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	4776675	KWJHCBDBQSORAG-UHFFFAOYSA-N	313.357	4.037	5	50	DIBA	
Cc1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1Cl	6831212	XGKJDQFIFYDWKJ-UHFFFAOYSA-N	321.789	4.366	5	50	DIBA	
O=[N+]([O-])c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1	58469	POIXTDVRKYWOIV-UHFFFAOYSA-N	307.265	4.058	5	50	DIBA	
CC(C)CN(CC(C)C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	441657	WVBXRJKHPQYQDJ-UHFFFAOYSA-N	312.797	4.002	5	50	DIBA	
O=[N+]([O-])c1c(-c2ccccc2)c2cc(Cl)ccc2n2cnnc12	608735	GIPIBZDIPASNPX-UHFFFAOYSA-N	324.727	4.111	5	50	DIBA	
Cc1cccc(Cl)c1NC(=O)Nc1ccc([N+](=O)[O-])cc1	4794698	NESAVCPSLVCWIJ-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
Cc1cc(C)c(NC(=S)Nc2cccc([N+](=O)[O-])c2)c(C)c1	13788886	GDCJZMFWBZNKCZ-UHFFFAOYSA-N	315.398	4.329	5	50	DIBA	
Cc1[nH]nc(Nc2ccc(C3CCCCC3)cc2)c1[N+](=O)[O-]	4854647	ZEJSSVFKGGIQIC-UHFFFAOYSA-N	300.362	4.418	5	50	DIBA	
CSc1ccc(OC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1	4799759	STQOYZIEKDSPSL-UHFFFAOYSA-N	318.354	4.236	5	50	DIBA	
Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1Br	4982113	WOLNNGYUJVWXBU-UHFFFAOYSA-N	321.174	4.278	5	50	DIBA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc2ccccc2c1	146698	FXLNUZROGLZQBE-DHZHZOJOSA-N	319.316	4.367	5	50	DIBA	
Cc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])ccc1Cl	1227457	JLPXDQVIUNUDHC-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=C(Nc1c(Cl)cccc1Cl)c1cccc([N+](=O)[O-])c1	280702	CQIFYMJAZZTNQB-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1ccc(C)c(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1	2532630	USRXZYSDTNXDOI-UHFFFAOYSA-N	305.717	4.084	5	50	DIBA	
COc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	90538	WJNPONNEXMSLPF-UHFFFAOYSA-N	313.231	4.415	5	50	DIBA	
Cc1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)c(Cl)c1	458585	HZNVODNKEOUYSH-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
CCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	438645	QUWZCFFFDSUYSU-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
Cc1c/c(=N\c2ccccc2)c2c([N+](=O)[O-])cc(C)c(C)c2[nH]1	1205674	AXIWWLGRJLSXHG-UHFFFAOYSA-N	307.353	4.234	5	50	DIBA	
CC(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)C	390834851	IGVGYRAUQBUNEA-UHFFFAOYSA-N	300.575	4.402	5	50	DIBA	
O=[N+]([O-])c1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1	61707506	VLXKKLBPHRIIRN-UHFFFAOYSA-N	312.344	4.023	5	50	DIBA	
O=[N+]([O-])c1cccc(-c2csc(Nc3ccc(O)cc3)n2)c1	440786	KIIVBJSECOEYJY-UHFFFAOYSA-N	313.338	4.168	5	50	DIBA	
Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)c([N+](=O)[O-])c1	5093863	OUUYYAAVMKLHDY-WEVVVXLNSA-N	316.744	4.209	5	50	DIBA	
Oc1ccccc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	6269502	FYZDMVGFKBBKNI-UHFFFAOYSA-N	312.332	4.032	5	50	DIBA	
Cc1cc(Cl)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1	122526	KVYUILNURAAKFJ-VMPITWQZSA-N	317.728	4.175	5	50	DIBA	
O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1	4838645	URUVDCCYSJEGQQ-UHFFFAOYSA-N	322.276	4.340	5	50	DIBA	in-vitro
O=c1c2cccc3cccc(c32)c2nc3ccc(Cl)cc3n12	2123899	ZJESJVGSDQOZAT-UHFFFAOYSA-N	304.736	4.245	5	50	DIBA	
O=[N+]([O-])c1ccc(N2CCCCC2)c(Cl)c1N1CCCCC1	3880417	OZGSOKDOBADRDJ-UHFFFAOYSA-N	323.824	4.229	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])OC[C@H]1C[C@H]2C=C[C@H]1C2	100806386	GNJIICQGFAXUAR-GARJFASQSA-N	322.748	4.009	5	50	DIBA	
Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]	474509	BHVWXMDAJBIZBZ-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
CCOc1cc(/C=C/[N+](=O)[O-])ccc1OCc1cccc(F)c1	615562	IUNGXWSBESUCOH-CMDGGOBGSA-N	317.316	4.051	5	50	DIBA	
O=c1oc2ccccc2c(NC2CCCCCCC2)c1[N+](=O)[O-]	4547311	KEACGRGCMZWRGA-UHFFFAOYSA-N	316.357	4.226	5	50	DIBA	
O=[N+]([O-])c1cnc(N2CCCC[C@H]2c2ccccc2)c(Cl)c1	225603005	FDKMFTZBVRJJPU-HNNXBMFYSA-N	317.776	4.375	5	50	DIBA	
CCCC[C@H](CC)CNC(=S)Nc1cccc([N+](=O)[O-])c1	7350682	BMMWFKUOSAOHDT-LBPRGKRZSA-N	309.435	4.098	5	50	DIBA	
CC(=O)Nc1ccc(Sc2ccccc2[N+](=O)[O-])cc1C	5060693	AGAYZZJNWNGSPN-UHFFFAOYSA-N	302.355	4.013	5	50	DIBA	
CC[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1	442354	GDKNBFKENWRYLL-CYBMUJFWSA-N	318.760	4.381	5	50	DIBA	
CC[n+]1c(/C=C/c2cccc([N+](=O)[O-])c2)ccc2ccccc21	4792497	XBSPLEYUROIGLK-ZRDIBKRKSA-N	305.357	4.226	5	50	DIBA	
O=C(/C=C/c1cccc2ccccc12)Oc1cccc([N+](=O)[O-])c1	305311	AYWAWSOTWUBMBV-VAWYXSNFSA-N	319.316	4.367	5	50	DIBA	
CC[C@H](C)N(C(=O)c1ccc([N+](=O)[O-])cc1Cl)[C@@H](C)CC	474523	SLRJBZHEEZKASA-QWRGUYRKSA-N	312.797	4.287	5	50	DIBA	
Cc1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl	2566382	XWEFKBSPAWZKRD-UHFFFAOYSA-N	318.760	4.242	5	50	DIBA	
Cc1ccc(C)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1	102871	VABALCQQLQSIOO-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
CCN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1	102079	ZIMRYTSHKDYHEH-UHFFFAOYSA-N	310.781	4.043	5	50	DIBA	
Cc1ccc(NCc2cccc([N+](=O)[O-])c2)c(Br)c1	438216	GTBWYMBEYJSVOW-UHFFFAOYSA-N	321.174	4.278	5	50	DIBA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1	4007680	GVRWGNJAOJZVFE-UHFFFAOYSA-N	322.286	4.176	5	50	DIBA	
Cc1ccc(-c2noc([C@H](C)c3ccc([N+](=O)[O-])cc3)n2)cc1	471400	MZTXZVSJMDUAHR-GFCCVEGCSA-N	309.325	4.105	5	50	DIBA	
CN1CCN(Cc2c3ccccc3c(Cl)c3ccccc23)CC1	19634442	BPRKVTDJKDPTOA-UHFFFAOYSA-N	324.855	4.394	5	50	DIBA	
OC[C@H]1CCCCN1Cc1c2ccccc2cc2ccccc12	4987197	GHCGUDDMBLJKFR-GOSISDBHSA-N	305.421	4.340	5	50	DIBA	
Cc1ccc(NC(=O)c2cc3ccccc3c3cccnc23)cn1	225491772	YUDMRELUDZBMPA-UHFFFAOYSA-N	313.360	4.344	5	50	DIBA	
Cc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1Cl	296716	IXCFEOUMPWDHJD-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2ccccc2c1	610377	CJWXFWGKZKUHHQ-UHFFFAOYSA-N	307.309	4.392	5	50	DIBA	
Cc1ccc(Cl)cc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1	296256	FXZSDIWKJXJIKS-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
O=C(Nc1ccccc1[N+](=O)[O-])C1(c2ccccc2)CCCC1	4904942	XXNSUPRMNJNRQF-UHFFFAOYSA-N	310.353	4.045	5	50	DIBA	
O=C(CSc1ccc2ccccc2n1)c1ccc([N+](=O)[O-])cc1	291359	UNTJHHOBHBTPMM-UHFFFAOYSA-N	324.361	4.118	5	50	DIBA	
CCCCOc1ccccc1NC(=O)c1ccccc1[N+](=O)[O-]	1779926	DYWKHIPBIRGOQZ-UHFFFAOYSA-N	314.341	4.026	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1	5674714	PHSKYXAXTDGAHQ-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
Cc1cc(C(=O)Nc2ccccc2C(C)(C)C)ccc1[N+](=O)[O-]	316739	BEDFLSIXBFHTMX-UHFFFAOYSA-N	312.369	4.453	5	50	DIBA	
CC[C@H]1c2ccccc2CCN1c1ccc(F)cc1[N+](=O)[O-]	609625345	LLDNLGHEZBJKKV-HNNXBMFYSA-N	300.333	4.248	5	50	DIBA	
O=[N+]([O-])c1ccc(N2CCCC2)cc1SCc1ccco1	4107200	FWIHECDPGLQYHK-UHFFFAOYSA-N	304.371	4.080	5	50	DIBA	
CC(C)(C)[C@H]1CCCC[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1	3080863	ZRBVEFMUUZWOSD-GJZGRUSLSA-N	305.374	4.357	5	50	DIBA	
Cc1nc2ccc(Cl)cc2c2c(NC=O)c3ccccc3n12	287086	RAUSOFZQJPBNQK-UHFFFAOYSA-N	309.756	4.171	5	50	DIBA	
CC[C@H](c1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1	311668	OHWKKAAINFOOOP-OAHLLOKOSA-N	309.325	4.187	5	50	DIBA	
COc1ccc(C)cc1Nc1ccc2cccc([N+](=O)[O-])c2n1	4754403	AQQILTSRTGYDRG-UHFFFAOYSA-N	309.325	4.204	5	50	DIBA	
O=[N+]([O-])c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1F	139803599	KSGUTOMEZLAMJZ-UHFFFAOYSA-N	320.629	4.468	5	50	DIBA	
O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1	272866	BUQMNULICPSQNN-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=[N+]([O-])c1ccc(Cl)cc1CN1CCC[C@H]2CCCC[C@@H]21	4989033	SOUCLYRTNZEQAC-DOMZBBRYSA-N	308.809	4.403	5	50	DIBA	
O=[N+]([O-])c1ccc(CN2CCC(Cc3ccccc3)CC2)s1	207597	LDBCMGQCYBTIMF-UHFFFAOYSA-N	316.426	4.111	5	50	DIBA	
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])OC[C@@H]1C[C@H]2C=C[C@H]1C2	100806384	GNJIICQGFAXUAR-DCAQKATOSA-N	322.748	4.009	5	50	DIBA	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc12	281420	DDPVBAQIPDPZPX-JLHYYAGUSA-N	318.332	4.400	5	50	DIBA	
Cc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1Cl	317794	SAJCORJFFASTST-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
Cc1ccc(NC(=O)Nc2ccccc2[N+](=O)[O-])cc1Cl	5013902	FHDGAUHFCJGWST-UHFFFAOYSA-N	305.721	4.201	5	50	DIBA	
CCc1c(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)csc1C	17053214	FFWXPJBUYBSNHX-UHFFFAOYSA-N	315.354	4.244	5	50	DIBA	
O=C1C[C@@H](c2ccccc2[N+](=O)[O-])c2c(ccc3ccccc23)N1	427716	RORWKCQVUIVESP-HNNXBMFYSA-N	318.332	4.222	5	50	DIBA	
CCc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1	375580	BSQJSUQXMBJVEN-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
C[C@@H]1CC(C)(C)O[C@@H](C(C)(C)C[N+](C)(C)Cc2ccccc2)O1	238653	YNHRDZNKRQDHKG-AEFFLSMTSA-N	320.497	4.219	5	50	DIBA	
CC(C)N(Cc1ccccc1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1	449835	XILZLCHUYUKGAN-VAWYXSNFSA-N	324.380	4.045	5	50	DIBA	
Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)c(C)c1	4701077	NODOBFPWJIEVAU-UHFFFAOYSA-N	324.380	4.043	5	50	DIBA	
Cc1ccc(NCCC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl	462504	OWAKORUFMJDHFD-UHFFFAOYSA-N	318.760	4.242	5	50	DIBA	
CSC[C@H]1CCCN([C@@H](C)c2cc([N+](=O)[O-])ccc2C)C1	253433115	SFGNNXDNCILICZ-KBPBESRZSA-N	308.447	4.039	5	50	DIBA	
O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1[N+](=O)[O-]	103151	RHMRIXDZQJDDKE-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	in-vivo
Cc1c(OC(=O)c2cccc([N+](=O)[O-])c2)ccc2c1CCCC2	5059575	ADMBASVNSCLMEU-UHFFFAOYSA-N	311.337	4.001	5	50	DIBA	
CCSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1C	1117436	BFPCDSCJSCOBCR-UHFFFAOYSA-N	316.382	4.268	5	50	DIBA	
CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(F)cc2F)s1	91696068	RMAMGGNACJHXHO-UHFFFAOYSA-N	315.322	4.288	5	50	DIBA	in-vitro
CC(C)(C)Nc1nc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12	472872	XEDMUCLIESORJV-UHFFFAOYSA-N	322.368	4.415	5	50	DIBA	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)OCc1ccccc1F	4793182	CNRAENCZXSDDKP-UHFFFAOYSA-N	324.695	4.136	5	50	DIBA	
Cc1cc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1Cl	149024	AJIINXWMYFPYLS-UHFFFAOYSA-N	305.717	4.084	5	50	DIBA	
Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]	4839752	CUZXYLYHRMEQJD-UHFFFAOYSA-N	324.258	4.174	5	50	DIBA	
O=[N+]([O-])c1ccccc1-c1ccc(CN2CCCCCC2)o1	214704	DXWQKJVFKPXAHE-UHFFFAOYSA-N	300.358	4.231	5	50	DIBA	
Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1C	4701857	YBLCVOFDRBTXPW-UHFFFAOYSA-N	324.380	4.043	5	50	DIBA	
Cc1ccc(-c2noc(-c3ccc([N+](=O)[O-])cc3Cl)n2)cc1	4866160	ZGDMXQAQSSIVLF-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1C	432251	LPADFNUVAQBAIY-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1csc2ccccc12	2761348	PGPGJYUONFJQNS-UHFFFAOYSA-N	312.350	4.370	5	50	DIBA	
CSC[C@H]1CCCN([C@H](C)c2cc([N+](=O)[O-])ccc2C)C1	253433116	SFGNNXDNCILICZ-KGLIPLIRSA-N	308.447	4.039	5	50	DIBA	
CC[C@@H](C)N(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@H](C)CC	1116842	PLZBCQGFQYMMPW-SNESEAJLSA-N	304.390	4.034	5	50	DIBA	
C/C(=C/c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	4550250	RXJFRZYBFSPSBN-LUAWRHEFSA-N	316.744	4.290	5	50	DIBA	
Cc1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1C	73435	IWKMSDXHCALJEK-UHFFFAOYSA-N	304.733	4.117	5	50	DIBA	
CC[C@H](c1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1	311461	HUUBADWCJIANTP-OAHLLOKOSA-N	309.325	4.187	5	50	DIBA	
COc1ccc(Nc2cc(C)c3cc([N+](=O)[O-])ccc3n2)cc1	319125	UYEXXJXOPJFKRP-UHFFFAOYSA-N	309.325	4.204	5	50	DIBA	
Cc1ccc(NC(=O)C2(c3ccccc3)CCCC2)c([N+](=O)[O-])c1	4725261	BXULQFPAZFMONM-UHFFFAOYSA-N	324.380	4.354	5	50	DIBA	
O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1Cl	5123740	DSORBINFKSAXKB-UHFFFAOYSA-N	311.124	4.154	5	50	DIBA	
O=C(Oc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	4056771	MBXOPIVTHZMABE-UHFFFAOYSA-N	312.108	4.121	5	50	DIBA	
Cc1ccc(NC(=O)c2cccc3ccccc23)cc1[N+](=O)[O-]	353925	RZTQSFTXAVNJOD-UHFFFAOYSA-N	306.321	4.309	5	50	DIBA	
O=[N+]([O-])c1cc(Br)c(F)cc1NC1CCCCC1	85477079	YTSKGXPDJMHEHH-UHFFFAOYSA-N	317.158	4.241	5	50	DIBA	in-vitro
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1F	476606	SGCOMGHFNAGRFR-FPYGCLRLSA-N	320.707	4.039	5	50	DIBA	
Cc1nn(COc2ccccc2-c2ccccc2)c(C)c1[N+](=O)[O-]	2731891	FURPLHVKTSQYGW-UHFFFAOYSA-N	323.352	4.112	5	50	DIBA	
O=C(Nc1ccccc1[N+](=O)[O-])c1cc2c(s1)CCCCC2	4750293	OFAJUHDGOZVJTD-UHFFFAOYSA-N	316.382	4.178	5	50	DIBA	
C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc2ccccc2n1	170618826	DOCJNOIDJXUQDE-BENRWUELSA-N	306.321	4.409	5	50	DIBA	
O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-]	4771209	BKTSJYPPBKCKDU-UHFFFAOYSA-N	309.684	4.031	5	50	DIBA	
Cc1cc(-c2nc(-c3ccc(Cl)cc3)no2)ccc1[N+](=O)[O-]	87950	VXURIYRSUMWHDU-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
O=[N+]([O-])c1ccc(N2CCCCC2)cc1NCc1ccccc1	4046646	GWRXGXQOCOZBCJ-UHFFFAOYSA-N	311.385	4.197	5	50	DIBA	
O=C(Nc1cccc(F)c1)Nc1ccc([N+](=O)[O-])cc1Cl	4799018	XYOYQZUFHMLSGW-UHFFFAOYSA-N	309.684	4.031	5	50	DIBA	
O=C(O)c1cc([N+](=O)[O-])ccc1OCc1cccc2ccccc12	216853969	WULUFXPKGLIBII-UHFFFAOYSA-N	323.304	4.025	5	50	DIBA	
O=c1oc2ccccc2c2nc(-c3ccc(Cl)cc3)ncc12	4784960	IULUTCIMMKUDLR-UHFFFAOYSA-N	308.724	4.057	5	50	DIBA	
Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1Cl	453551	ODXMRXSOHJJQRC-WEVVVXLNSA-N	316.744	4.209	5	50	DIBA	
CC(=O)n1cc(C)c2cc([N+](=O)[O-])cc(OCc3ccccc3)c21	253396805	FBMBTDRWQGCLIH-UHFFFAOYSA-N	324.336	4.097	5	50	DIBA	
CC[C@H](C)N(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H](C)CC	461600	PLZBCQGFQYMMPW-NKVPIJFCSA-N	304.390	4.034	5	50	DIBA	
O=[N+]([O-])c1ccc(NCCc2ccccc2)c(Br)c1	4049752	LOECHHCMYRUQIB-UHFFFAOYSA-N	321.174	4.012	5	50	DIBA	
O=C(Nc1cc(Cl)c([N+](=O)[O-])cc1Cl)c1cccs1	5009989	YTBFFLAAHDJSDR-UHFFFAOYSA-N	317.153	4.215	5	50	DIBA	
Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1C	129442	BVKIYXKJKWFBRF-UHFFFAOYSA-N	305.717	4.084	5	50	DIBA	
Cc1cccc(-c2noc(-c3ccc(Cl)cc3[N+](=O)[O-])n2)c1	467151	UDQNRNORWMFBSW-UHFFFAOYSA-N	315.716	4.274	5	50	DIBA	
Cc1cccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1C	4819348	CYZMVXCFQRFAIR-UHFFFAOYSA-N	310.309	4.062	5	50	DIBA	
CCCCOc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1	1777420	QDVJZKRTBIPKIK-UHFFFAOYSA-N	314.341	4.026	5	50	DIBA	
CC(C)Cc1cc2c(c(N)n1)c(=O)oc1ccc3ccccc3c12	19812438	SRXRMNFYJKBXRM-UHFFFAOYSA-N	318.376	4.275	5	50	DIBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(C(C)(C)C)cc1	3959367	AUGMKWOPSOYNOH-UHFFFAOYSA-N	312.369	4.453	5	50	DIBA	
CN(C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])C1CCCCC1	4771234	DNFFOQTUGPVIOY-UHFFFAOYSA-N	311.769	4.045	5	50	DIBA	
O=[N+]([O-])c1ccc(Sc2nc3ccccc3[nH]2)c(Cl)c1	109091	SRXOFLCHVCMEAH-UHFFFAOYSA-N	305.746	4.276	5	50	DIBA	
Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1	4575474	KYUNCRLYSFICHA-UHFFFAOYSA-N	324.380	4.125	5	50	DIBA	
Cc1ccc(-c2c3cn[nH]c3nc3c2oc2cc(O)ccc23)o1	218426928	NOWZORLZDIIAKS-UHFFFAOYSA-N	305.293	4.131	5	50	DIBA	
O=C(Oc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1	1575612	XNKFHWLFAVBPKN-UHFFFAOYSA-N	319.316	4.481	5	50	DIBA	
Cc1cc(OC(=O)Nc2ccccc2[N+](=O)[O-])cc(C)c1Cl	4800031	FPGMLBCTZQCGDR-UHFFFAOYSA-N	320.732	4.476	5	50	DIBA	
O=[N+]([O-])c1cc2c(cc1/C=C/c1ccc3ccccc3n1)OCO2	4998951	MDGCTGMONCSWEK-SOFGYWHQSA-N	320.304	4.042	5	50	DIBA	
CC(C)(C)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1	265938	GUQPSUMDOMLCPR-UHFFFAOYSA-N	316.332	4.284	5	50	DIBA	
C[N@+]12CCc3c([nH]c4ccccc34)[C@@H]1[C@H]1CC(Cl)=CC[C@@H]1C2	252441321	PWQAMWMJMNBVIA-HYBPUGGGSA-N	313.852	4.374	5	50	DIBA	biogenic
Cc1cc2nc3sc4nc5ccccc5nc4n3c2cc1C	1067385	LVBIBZHJLZTGLR-UHFFFAOYSA-N	304.378	4.262	5	50	DIBA	
O=C(Oc1ccc(-c2ccccc2)cc1)c1ccccc1[N+](=O)[O-]	285365	VMHFGGDTXORBNG-UHFFFAOYSA-N	319.316	4.481	5	50	DIBA	
Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1	4996973	YMRFVEDSZPTNEZ-UHFFFAOYSA-N	312.369	4.453	5	50	DIBA	
CN(Cc1ccc([N+](=O)[O-])cc1)Cc1cccc2ccccc12	4986489	HNOXDWSRWZVESH-UHFFFAOYSA-N	306.365	4.380	5	50	DIBA	
CCc1ccc2oc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(C)c2c1	5028167	ZHDYMHOZQGDNJT-UHFFFAOYSA-N	324.336	4.464	5	50	DIBA	
C[C@@H]1CC[C@@H](N[C@@H]2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)C1	5032068	JSGDWGPUTMTPQH-PSTGCABASA-N	313.401	4.232	5	50	DIBA	
Cc1ccc(NC(=O)c2cccc3ccccc23)c([N+](=O)[O-])c1	5093618	HYKNPMTZJQLSLD-UHFFFAOYSA-N	306.321	4.309	5	50	DIBA	
O=[N+]([O-])c1ccc(Cl)cc1CN1CCC[C@@H]2CCCC[C@H]21	229912620	SOUCLYRTNZEQAC-SWLSCSKDSA-N	308.809	4.403	5	50	DIBA	
Nc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)sc2c1	1206650	MDGZVWDQWXZHFS-UHFFFAOYSA-N	317.395	4.079	5	50	DIBA	
O=[N+]([O-])c1ccc(Nc2cccc3ccccc23)c([N+](=O)[O-])c1	3878487	ZCDMKBLVPCWKGH-UHFFFAOYSA-N	309.281	4.400	5	50	DIBA	
CCc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	102180	FURZYYQXWYPKND-UHFFFAOYSA-N	304.733	4.063	5	50	DIBA	
O=[N+]([O-])c1cc(CN2CC=C(c3cccc(F)c3)CC2)cs1	1875255651	NLXDECGNSMUQFY-UHFFFAOYSA-N	318.373	4.085	5	50	DIBA	
Cc1ccccc1[C@H](C)NC(=O)c1c(Cl)cccc1[N+](=O)[O-]	110174132	NRMSCOITGYKHPI-NSHDSACASA-N	318.760	4.048	5	50	DIBA	
O=[N+]([O-])c1ccccc1/C=C/CN1CCC[C@@H]2CCCC[C@@H]21	16663105	HABYVBGHTDDVEI-ADPSBFBKSA-N	300.402	4.263	5	50	DIBA