smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cccc([N+](=O)[O-])c2[nH]1	587951927	JULXYXHYTYRVJV-XUJVJEKNSA-N	317.389	4.518	5	1	DJBF	
CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cc(C)cc([N+](=O)[O-])c1	963226151	GQPPILANUVMSGY-MGPUTAFESA-N	324.424	4.649	5	1	DJBF	
O=[N+]([O-])c1cccc([C@@H]2C3=C(CCCC3)N=C3CCCC(O)=C32)c1	26646451	UPEJSHNBNQQCAF-GOSISDBHSA-N	324.380	4.957	5	1	DJBF	
O=c1c2ccc(-c3ccccc3)cc2[nH]c2cc(F)cc(F)c12	1911575105	MICCRUWSZVBGHE-UHFFFAOYSA-N	307.299	4.627	5	1	DJBF	
Cc1c(-c2ccccc2OC(F)F)[nH]c2cc([N+](=O)[O-])ccc12	587646179	KYRIMECUELOIEJ-UHFFFAOYSA-N	318.279	4.653	5	1	DJBF	
Cc1c(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cccc1[N+](=O)[O-]	587261027	PZQHNWUDUBUSSH-UHFFFAOYSA-N	322.151	4.753	5	1	DJBF	
CCN(CC)Cc1cc2cc3c(cc2oc1=O)oc1ccccc13	26748229	OFJAKVJOIVSYNQ-UHFFFAOYSA-N	321.376	4.534	5	1	DJBF	
Cc1cccc2c1C=Cc1ccccc1/C2=C\CC[N+](C)(C)[O-]	33955999	GNWCOQVZFXCCDC-CIAFOILYSA-N	305.421	4.875	5	1	DJBF	
O=[N+]([O-])c1ccccc1/C=C/c1cc(Cl)c2ccccc2n1	1857579968	KFMBYQWSRGVFQB-MDZDMXLPSA-N	310.740	4.967	5	1	DJBF	
C[N@+]12CCC[C@@H](c3ccccc3)[C@@H]1c1[nH]c3ccccc3c1CC2	253638562	LZMVFVZIXDUMSW-VXWZWFMZSA-N	317.456	4.789	5	1	DJBF	
CCCC1(CCC)CCCc2cc(N(C)C)c([N+](=O)[O-])cc21	103190321	VDBIFWASLBXJJA-UHFFFAOYSA-N	304.434	4.835	5	1	DJBF	
CC(C)[C@@H](CO)NCc1ccc2ccc3cccc4ccc1c2c34	26472428	DXFKWRZSXLSSAO-HXUWFJFHSA-N	317.432	4.691	5	1	DJBF	
COc1ccccc1Nc1cc(=O)oc2c1ccc1ccccc12	53294154	YSLVQDDPTLTOKH-UHFFFAOYSA-N	317.344	4.698	5	1	DJBF	
O=c1cc(-c2cc(F)ccc2F)oc2ccc3ccccc3c12	1857653852	IJXFHHZRZXLZPW-UHFFFAOYSA-N	308.283	4.891	5	1	DJBF	
C[N@+]12C=CC=C1[C@H](N1CCCC1)c1scc(-c3ccccc3)c12	254075286	FGLNPYKBSNTTDK-AVRDEDQJSA-N	321.469	4.914	5	1	DJBF	
C[C@@H](CC(=O)c1coc2cc([N+](=O)[O-])ccc12)CC(C)(C)C	587279967	XBWNJGSTXDODDW-NSHDSACASA-N	303.358	4.986	5	1	DJBF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(O)c2c1	587643746	XESGIIZVUNUVCN-NSHDSACASA-N	310.353	4.962	5	1	DJBF	
O=C(c1cc2cc([N+](=O)[O-])ccc2s1)c1coc2ccccc12	587280850	CORGMPIRMYXUOO-UHFFFAOYSA-N	323.329	4.787	5	1	DJBF	
C[N+]1(C)CCc2ccccc2[C@H]1Cc1ccc2ccccc2c1	40568124	YWRBSWXKTCJECS-JOCHJYFZSA-N	302.441	4.756	5	1	DJBF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cccc([N+](=O)[O-])c2[nH]1	587951926	JULXYXHYTYRVJV-JMSVASOKSA-N	317.389	4.518	5	1	DJBF	
O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCCC2	473154932	MZUPUZSATAUNBG-UHFFFAOYSA-N	302.377	4.746	5	1	DJBF	
C(=C/c1nc2cc3nc4ccccc4nc3cc2[nH]1)\c1ccccc1	299858787	GYNVSPJJPQSCPG-ZHACJKMWSA-N	322.371	4.830	5	1	DJBF	
O=c1cc(-c2ccc(F)c(F)c2)oc2c1ccc1ccccc12	1772598337	GDJVNCKAHVJNHJ-UHFFFAOYSA-N	308.283	4.891	5	1	DJBF	
C[N+]12CCC[C@H](c3ccccc3)[C@@H]1c1[nH]c3ccccc3c1CC2	35971169	LZMVFVZIXDUMSW-KAQFGGDNSA-N	317.456	4.789	5	1	DJBF	
CCCC1(c2nc3cc4nc5ccccc5nc4cc3[nH]2)CCC1	586877722	LUSTYXRYCNEWLM-UHFFFAOYSA-N	316.408	4.881	5	1	DJBF	
O=[N+]([O-])c1cc(Cl)cc2[nH]c(CCC3CCCCC3)nc12	82153944	LYXHTAFDTDJZSA-UHFFFAOYSA-N	307.781	4.637	5	1	DJBF	
O=[N+]([O-])c1ccccc1SCc1cc2c3c(cccc3n1)CC2	587217254	VDTMGFSFCOUZLO-UHFFFAOYSA-N	322.389	4.534	5	1	DJBF	
CC(C)(C)c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1	84690386	QLMYDNKGKRQUED-UHFFFAOYSA-N	310.357	4.512	5	1	DJBF	
C[C@@H](Cc1ccccc1[N+](=O)[O-])c1cc2c3c(cccc3n1)CC2	587210432	BGUBAGYBEFFROD-ZDUSSCGKSA-N	318.376	4.588	5	1	DJBF	
c1ccc2c(c1)ccn1c2nc2c3c4ccccc4nc-3c[nH]c21	100640711	YSLDXCYDPWEOCE-UHFFFAOYSA-N	308.344	4.622	5	1	DJBF	
COc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cc(Cl)c(F)cc12	587631779	UDBTUVXGBMDHFW-UHFFFAOYSA-N	320.707	4.544	5	1	DJBF	
N=c1ccc2c(-c3ccccc3)c3ccc(N)cc3sc-2c1	40949475	JELBKKMJVYHXBP-UHFFFAOYSA-N	302.402	4.735	5	1	DJBF	
Cc1cc(Cl)ccc1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280271	QQKBFDARBFFBAQ-UHFFFAOYSA-N	315.712	4.534	5	1	DJBF	
CC1=CC(C)(C)Nc2ccc3c(c21)Cc1cc([N+](=O)[O-])c(F)cc1-3	24611266	OZWYSRUDBXCHMT-UHFFFAOYSA-N	324.355	4.913	5	1	DJBF	
C[n+]1c2cc(Cl)c(Cl)cc2cc2[nH]c3ccccc3c21	28477178	OCAQRIKVEUPKDU-UHFFFAOYSA-O	302.184	4.606	5	1	DJBF	
Cc1cc(Cl)cc2c(C[N+](=O)[O-])c(-c3ccccc3)[nH]c12	587627494	YSEVEXWPYBPUNX-UHFFFAOYSA-N	300.745	4.573	5	1	DJBF	
O=[N+]([O-])c1ccccc1-c1nc(-c2ccc(F)cc2)cs1	587922832	HOMHTNDDLVPHDS-UHFFFAOYSA-N	300.314	4.524	5	1	DJBF	
CCCc1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1	587279358	GTOHAECUCWSQIB-UHFFFAOYSA-N	309.321	4.525	5	1	DJBF	
CC(C)(C)c1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1	587278937	BMDPYYGPPBVNCZ-UHFFFAOYSA-N	323.348	4.870	5	1	DJBF	
Cn1c2c3ccccc3nc-2c(Nc2cccnc2)c2ccccc21	169729268	QOJNWMULQXYGAS-UHFFFAOYSA-N	324.387	4.970	5	1	DJBF	
Cc1[nH]c2c(C)cc(Cl)cc2c1Cc1ccccc1[N+](=O)[O-]	587626835	IHYBANQMUHMVMA-UHFFFAOYSA-N	314.772	4.937	5	1	DJBF	
O=c1cc(Nc2ccc(F)cc2)c2ccc3ccccc3c2o1	53244133	YFJLQICAJCKISU-UHFFFAOYSA-N	305.308	4.829	5	1	DJBF	
O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccccc12	66101644	DNJKQXFIBRGKLP-UHFFFAOYSA-N	314.344	4.830	5	1	DJBF	
CC(C)(C)c1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1	473090695	ADEPEJRBGJHFFA-UHFFFAOYSA-N	318.376	4.865	5	1	DJBF	
Nc1ccc2[nH]c3c[nH]c4c5cc(Cl)ccc5nc-4c3c2c1	100660610	SZQPXSXNODPORG-UHFFFAOYSA-N	306.756	4.538	5	1	DJBF	
Cc1ccccc1Nc1cc(=O)oc2c1ccc1ccccc12	53294982	GGDGQJNHPOCHHW-UHFFFAOYSA-N	301.345	4.998	5	1	DJBF	
C[N+]12C=CC=C1[C@H](N1CCCC1)c1scc(-c3ccccc3)c12	31871184	FGLNPYKBSNTTDK-HXBUSHRASA-N	321.469	4.914	5	1	DJBF	
O=[N+]([O-])c1cc(Cl)cc(Cl)c1-c1ccsc1[N+](=O)[O-]	103207052	VIEABXFDKSTZAM-UHFFFAOYSA-N	319.125	4.538	5	1	DJBF	
Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)[nH]c2cc(F)ccc12	587632883	MBRYBOALKJCKHV-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
CCN(CC)c1c2nc3ccccc3c-2n(C)c2ccccc12	377833749	SKBTVPPVZBEJFR-UHFFFAOYSA-N	303.409	4.678	5	1	DJBF	
C/C(=C\c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C1CCCCC1	587967504	KQMIKVLRSUGOOJ-JXMROGBWSA-N	303.337	4.594	5	1	DJBF	
c1cc2cc3ccc(N4CCCC4)cc3nc2cc1N1CCCC1	28396574	JXOBFTINMKMWKH-UHFFFAOYSA-N	317.436	4.588	5	1	DJBF	
C[C@H](N)Cc1c2ccccc2c(Br)c2ccccc12	40880153	TUYLBDQSCRSJBH-NSHDSACASA-N	314.226	4.645	5	1	DJBF	in-vivo
CC(=O)c1c(-c2cccc(Cl)c2)[nH]c2cccc([N+](=O)[O-])c12	587644788	NUQMZQXWZVPYDI-UHFFFAOYSA-N	314.728	4.599	5	1	DJBF	
CC[C@@]1(C)C[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	586893427	XPLZSHVSQAEHPS-DJJJIMSYSA-N	302.381	4.563	5	1	DJBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(F)cc3)c(C(F)(F)F)c12	587646631	YLBGPKUYJCQIML-UHFFFAOYSA-N	324.233	4.901	5	1	DJBF	
O=[N+]([O-])c1ccccc1-c1nc(-c2cc(F)ccc2F)cs1	587921914	BJIWBMMCZILCBW-UHFFFAOYSA-N	318.304	4.664	5	1	DJBF	
COc1c(-c2cccc(Cl)c2F)[nH]c2cccc([N+](=O)[O-])c12	587646212	WXWSIZYRXXFMEJ-UHFFFAOYSA-N	320.707	4.544	5	1	DJBF	
CCCN1[C@@H](c2cc(C)cc([N+](=O)[O-])c2)c2ccccc2C[C@H]1C	963226154	GQPPILANUVMSGY-QRWLVFNGSA-N	324.424	4.649	5	1	DJBF	
O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCC[C@@H]2O	6094635	FBNQVDBEPCPMLA-INIZCTEOSA-N	317.344	4.862	5	1	DJBF	
CC(C)(C(=O)c1coc2cc([N+](=O)[O-])ccc12)c1ccccc1	587278995	COKYVGQSKOWVRN-UHFFFAOYSA-N	309.321	4.502	5	1	DJBF	
Cc1ccc([C@@H](OC[C@@H]2CCC[N+](C)(C)C2)c2ccccc2)cc1	72120499	CVQIGMGFZWIMNM-KNQAVFIVSA-N	324.488	4.587	5	1	DJBF	
C1=CC2=CC=C[C@@H]3c4nc5ccc6ccccc6c5nc4C(=C1)[C@H]23	5941352	RFXZRQNDEBNELR-QFBILLFUSA-N	306.368	4.946	5	1	DJBF	
COc1ccc(-c2cc3cc(C)c4ccccc4c3oc2=O)cc1	71388876	XLQHYTPUNOUQOX-UHFFFAOYSA-N	316.356	4.930	5	1	DJBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccc(F)cc1Cl	587645469	BNPVVVRZGZQHGM-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
O=[N+]([O-])c1ccccc1-c1nc(-c2ccc(F)c(F)c2)cs1	587922750	ZPLGXCICJGIPED-UHFFFAOYSA-N	318.304	4.664	5	1	DJBF	
O=[N+]([O-])c1cc(Cl)cc(-c2cc3c4c(cccc4n2)CC3)c1	587209024	FZDHZFSILHZTDX-UHFFFAOYSA-N	310.740	4.562	5	1	DJBF	
C[C@H]([C@@H]1c2ccccc2-c2ccc3ccccc3c2N1C)[N+](=O)[O-]	1857755315	KEAKJDYVZGWDKI-BFUOFWGJSA-N	318.376	4.663	5	1	DJBF	
Cc1ccc([C@H](OC[C@H]2CCC[N+](C)(C)C2)c2ccccc2)cc1	72120500	CVQIGMGFZWIMNM-SIKLNZKXSA-N	324.488	4.587	5	1	DJBF	
O=c1cc(-c2ccccc2[N+](=O)[O-])oc2c1ccc1ccccc12	13608138	NZYUEHOXRYUTTH-UHFFFAOYSA-N	317.300	4.521	5	1	DJBF	
Cc1c(C(=O)c2coc3cc([N+](=O)[O-])ccc23)oc2ccccc12	587279822	BYBNLTWXZBCIDU-UHFFFAOYSA-N	321.288	4.627	5	1	DJBF	
Cn1c2nc3ccccc3c-2cc2c(C(F)(F)F)cccc21	13475333	CKEXOHUUGFOPOI-UHFFFAOYSA-N	300.283	4.850	5	1	DJBF	
C[n+]1c2ccc(Cl)cc2c(Cl)c2[nH]c3ccccc3c21	13555495	HYEJLOCPMNYCAD-UHFFFAOYSA-O	302.184	4.606	5	1	DJBF	
C[C@@H]1CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3	12349497	JXCHEAFROKFUTG-LLVKDONJSA-N	324.380	4.852	5	1	DJBF	
CCCC[C@@H](CC)C(=O)Nc1ccc2ccc3cccnc3c2n1	28224935	QYJHFXYGSQTQDL-CQSZACIVSA-N	321.424	4.938	5	1	DJBF	
CCC(C)(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1	586879943	AJKUBWJAOLEHTH-UHFFFAOYSA-N	309.369	4.826	5	1	DJBF	
Cc1ccc([C@H](OC[C@H]2CCCC[N+]2(C)C)c2ccccc2)cc1	1481899	GEAODIUILCCWGU-FGZHOGPDSA-N	324.488	4.730	5	1	DJBF	in-man
Cn1c2nc3ccccc3c-2cc2ccc(C(F)(F)F)cc21	13475337	JTVWQNXOYGMKHZ-UHFFFAOYSA-N	300.283	4.850	5	1	DJBF	
O=[N+]([O-])c1cccc2[nH]c(C(F)(F)F)c(-c3ccccc3)c12	587644827	CQNSMOIOGHSXDM-UHFFFAOYSA-N	306.243	4.762	5	1	DJBF	
CCOC(=O)c1cc2ccc3c([nH]c4cccc(Cl)c43)c2[nH]1	29136256	GDYQXHLSCFUWMJ-UHFFFAOYSA-N	312.756	4.633	5	1	DJBF	
CCCCCNC[C@@H](O)c1cc2ccccc2c2ccccc12	169330030	RSQJPCVXBJPATK-OAQYLSRUSA-N	307.437	4.806	5	1	DJBF	
Cc1cccc(Cl)c1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280542	ZJEHANIDNHOMJQ-UHFFFAOYSA-N	315.712	4.534	5	1	DJBF	
O=c1cc(-c2c(F)cccc2F)oc2c1ccc1ccccc12	1772644648	YEBVEGTXPULIIM-UHFFFAOYSA-N	308.283	4.891	5	1	DJBF	
CCn1cc2c(NCCN(C)C)ccc3oc4ccccc4c1c32	40567264	ATCWPELWKHFLHN-UHFFFAOYSA-N	321.424	4.534	5	1	DJBF	
O=[N+]([O-])c1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2c1	40864133	SDPPUGJPFCJAPV-UHFFFAOYSA-N	323.139	4.522	5	1	DJBF	
Cc1cc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2cc1C	587140294	XSONZMRAIZORJG-UHFFFAOYSA-N	319.723	4.547	5	1	DJBF	
CC(=O)c1c(-c2cccc(Cl)c2)[nH]c2cc([N+](=O)[O-])ccc12	587644602	HDWBPMXVPZZETK-UHFFFAOYSA-N	314.728	4.599	5	1	DJBF	
CC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2cccc([N+](=O)[O-])c12	587644892	QADAQCGYXHGKIY-UHFFFAOYSA-N	314.728	4.599	5	1	DJBF	
CC1(C)[C@H]2CC=C(C[N+](C)(C)CCc3ccc(Cl)cc3)[C@@H]1C2	95559881	CZRKBAWNHFLRFM-HKUYNNGSSA-N	318.912	4.951	5	1	DJBF	
O=N[CH-]c1ccc(SCc2ccccc2Cl)c([N+](=O)[O-])c1	169690616	JTRMKMYFCOWWPC-UHFFFAOYSA-N	321.765	4.817	5	1	DJBF	
c1ccc(C[n+]2c3ccccc3cc3[nH]c4ccccc4c32)cc1	6580908	WPLHLSWOFZCGHW-UHFFFAOYSA-O	309.392	4.810	5	1	DJBF	
O=c1cc(-c2ccccc2)oc2c1cc([N+](=O)[O-])c1ccccc12	169337360	MZZUWENEAJUHPZ-UHFFFAOYSA-N	317.300	4.521	5	1	DJBF	
O=[N+]([O-])c1cccc2[nH]c(C(F)F)c(Cc3ccccc3)c12	587646105	JQAXFHKZGYMWIO-UHFFFAOYSA-N	302.280	4.605	5	1	DJBF	
Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1-c1ccccc1	653697120	QCCCVCSXSFRAIP-UHFFFAOYSA-N	322.151	4.549	5	1	DJBF	
CCc1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(CC)[nH]2)[nH]1	169349380	ZKDQAUDYCUKEQN-UHFFFAOYSA-N	323.396	4.556	5	1	DJBF	
COc1ccc(Nc2cc(=O)oc3c2ccc2ccccc23)cc1	53113149	KBLLPQKKJCTJFI-UHFFFAOYSA-N	317.344	4.698	5	1	DJBF	
O=[N+]([O-])c1ccc(Cl)c(-c2cc3c4c(cccc4n2)CC3)c1	587209258	LWNFHLSFPVGOEZ-UHFFFAOYSA-N	310.740	4.562	5	1	DJBF	
Cc1c(-c2c[nH]c3ccc([N+](=O)[O-])cc23)[nH]c2cc(F)ccc12	587635366	FWSUMDNKFSZMJU-UHFFFAOYSA-N	309.300	4.672	5	1	DJBF	
Cc1c(-c2cc([N+](=O)[O-])ccc2O)[nH]c2c(C)cc(Cl)cc12	587627251	QWUZTIBDJMITGK-UHFFFAOYSA-N	316.744	4.719	5	1	DJBF	
Cc1cc(C)c2[nH]c(-c3cc(Cl)cc([N+](=O)[O-])c3F)nc2c1	587139040	CLBAIRMVLQQMTQ-UHFFFAOYSA-N	319.723	4.547	5	1	DJBF	
CCCC1(c2nc3c4cccnc4c4ncccc4c3[nH]2)CCC1	586877727	MDUAHOGVMOUXNX-UHFFFAOYSA-N	316.408	4.881	5	1	DJBF	
O=[N+]([O-])c1cc(-c2cc3c4c(cccc4n2)CC3)sc1Cl	587217580	XLBWXWZQCRBGOP-UHFFFAOYSA-N	316.769	4.624	5	1	DJBF	
O=Cc1c[nH]c2c1ccc1c2[nH]c2cc(Cl)cc(Cl)c21	64491824	PZBQSOWJBOUUIV-UHFFFAOYSA-N	303.148	4.922	5	1	DJBF	
FC1(c2nc3c4cccnc4c4ncccc4c3[nH]2)CCCCC1	587132066	IMJKETYOMWUPOB-UHFFFAOYSA-N	320.371	4.788	5	1	DJBF	
Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1	82158046	CVDJDRAWVYKTHO-UHFFFAOYSA-N	306.365	4.728	5	1	DJBF	
Cc1ccc2c([C@H](O)C[C@@H]3CCCCN3)cc3ccccc3c2c1	169339555	HRILKMGTCRCISF-HTAPYJJXSA-N	319.448	4.867	5	1	DJBF	
O=c1cc(CNc2ccc(F)cc2)c2ccc3ccccc3c2o1	40973450	KAKPTDYQGWBROB-UHFFFAOYSA-N	319.335	4.697	5	1	DJBF	
Cc1ccc([C@H](OC[C@@H]2CCCC[N+]2(C)C)c2ccccc2)cc1	4214160	GEAODIUILCCWGU-FCHUYYIVSA-N	324.488	4.730	5	1	DJBF	in-man
O=C(/C=C/c1c2ccccc2cc2ccccc12)N1CCCC1	103228248	WIFXVNKWWBNUPT-VAWYXSNFSA-N	301.389	4.629	5	1	DJBF	
CN(C)c1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1	102949776	ZVQWXNUNJYFTRR-UHFFFAOYSA-N	315.372	4.679	5	1	DJBF	
O=C(c1coc2cc([N+](=O)[O-])ccc12)c1csc2ccccc12	587280467	GGLRKYNJISBEQZ-UHFFFAOYSA-N	323.329	4.787	5	1	DJBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1CSc1ccc(F)cc1	587646037	QWKAJDLJEVBONI-UHFFFAOYSA-N	316.357	4.816	5	1	DJBF	
Cc1ccc(C(C)C)cc1OC(=O)Nc1ccc([N+](=O)[O-])cc1	1772587344	LZLYDYHOVOCCAU-UHFFFAOYSA-N	314.341	4.638	5	1	DJBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3c(F)cccc3[nH]2)o1	587264481	GFQDQVOLLYBSSO-UHFFFAOYSA-N	323.283	4.537	5	1	DJBF	
CCOc1ccc2nc3c(C)c4ccn(C)cc4c(C)c3c2c1	377422667	IFAMKPFIDGCDCV-UHFFFAOYSA-N	304.393	4.895	5	1	DJBF	
O=c1cc(-c2ccc(F)cc2F)oc2c1ccc1ccccc12	1772654884	DWIUZVWXIDZOHU-UHFFFAOYSA-N	308.283	4.891	5	1	DJBF	
COc1ccc(Cl)cc1-c1[nH]c2cc([N+](=O)[O-])ccc2c1C	587644790	NZZSYDSCCFPWGB-UHFFFAOYSA-N	316.744	4.714	5	1	DJBF	
CCCNc1c(Cl)cc(Cl)c2[nH]c3ccccc3c(=O)c12	5543296	QHAXEANHMSYQQY-UHFFFAOYSA-N	321.207	4.810	5	1	DJBF	
Nc1ccccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21	1857601281	SNFYLHQRRXWGSO-UHFFFAOYSA-N	314.344	4.746	5	1	DJBF	
C[C@H]([C@H]1c2ccccc2-c2ccc3ccccc3c2N1C)[N+](=O)[O-]	1857755318	KEAKJDYVZGWDKI-YJYMSZOUSA-N	318.376	4.663	5	1	DJBF	
CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3	13490446	WFOHHEVAQLCSFM-UHFFFAOYSA-N	322.364	4.762	5	1	DJBF	
O=c1c(-c2ccccc2)c2ccccn2c2c(Cl)cccc12	28022297	FOQDMJBKXSSGST-UHFFFAOYSA-N	305.764	4.773	5	1	DJBF	
O=[N+]([O-])c1cc2oc(CSc3ccccc3)nc2cc1Cl	1659641	SRECUILWWKYLJJ-UHFFFAOYSA-N	320.757	4.682	5	1	DJBF	
O=[N+]([O-])c1ccc(Cl)c(-c2nccc3c2[nH]c2ccccc23)c1	13587071	HJFXHEHQQHYWJU-UHFFFAOYSA-N	323.739	4.945	5	1	DJBF	
Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2cc(Cl)c(F)cc12	587631768	SURYAPBKTYWNOF-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
CN(C)CCNc1nc2c3ccccc3ccc2c2ccccc12	27193346	PQFXMKGDQZUUOB-UHFFFAOYSA-N	315.420	4.515	5	1	DJBF	
Cc1ccc([C@H](OC[C@@H]2CCC[N+](C)(C)C2)c2ccccc2)cc1	72120498	CVQIGMGFZWIMNM-DENIHFKCSA-N	324.488	4.587	5	1	DJBF	
CC/C(=C\c1nc2cccc([N+](=O)[O-])c2[nH]1)c1ccc(C)cc1	587966592	JJVTXOHCYMDELW-ACCUITESSA-N	307.353	4.730	5	1	DJBF	
Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12	95563527	ODKNOTWZPMRDJX-UHFFFAOYSA-N	309.372	4.890	5	1	DJBF	
COCn1ccc2c(C)c3nc4ccc(OC)cc4c3c(C)c2c1	377437673	ZTAAXZHIIZQOFC-UHFFFAOYSA-N	320.392	4.572	5	1	DJBF	
O=[N+]([O-])c1cc2nc(CC3CCCCCC3)[nH]c2cc1Cl	587961175	QGEGYMDBQWACSC-UHFFFAOYSA-N	307.781	4.637	5	1	DJBF	
O=[N+]([O-])c1ccc(-c2nc3c4ccoc4c4ccccc4c3[nH]2)o1	45393792	USAHMRIRNHZCAK-UHFFFAOYSA-N	319.276	4.631	5	1	DJBF	
C[N+]1(CCCCCCCCCC[N+]2(C)CCCC2)CCCC1	3961370	ZFKUAQAUROHDKG-UHFFFAOYSA-N	310.570	4.588	5	1	DJBF	
CC1=CC(C)(C)Nc2cc3c(cc21)-c1cc(F)c([N+](=O)[O-])cc1C3	24611218	MZJIXRJOHKLMAS-UHFFFAOYSA-N	324.355	4.913	5	1	DJBF	
C=Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	586880005	AWVATJRTVVPSLO-UHFFFAOYSA-N	322.371	4.969	5	1	DJBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Cl)c(Cl)c3)c(O)c12	587644809	OOWTYMXUGWFYDX-UHFFFAOYSA-N	323.135	4.756	5	1	DJBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1-c1cc(Cl)cnc1Cl	587644671	AAYRCAOOXDISIN-UHFFFAOYSA-N	322.151	4.753	5	1	DJBF	
O=C(O)/C=C/C=C\c1nc2c3ccccc3c3ccccc3c2[nH]1	587968188	LRFUOZWLDYCCOU-JTAXDKCCSA-N	314.344	4.523	5	1	DJBF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3cc(F)ccc3[nH]2)o1	587265866	UITBMQFENUPUPT-UHFFFAOYSA-N	323.283	4.537	5	1	DJBF	
COc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2c(C)cc(Cl)cc12	587627098	NXCYCCOHVJAFJG-UHFFFAOYSA-N	316.744	4.714	5	1	DJBF	
O=c1cc(-c2cccc([N+](=O)[O-])c2)oc2ccc3ccccc3c12	1857765370	YSEHBVPDKYIJOI-UHFFFAOYSA-N	317.300	4.521	5	1	DJBF	
Nc1ccccc1Nc1ccc2c(=O)c3ccccc3ccc2c1	28604527	OKQMZXDGFJIXER-UHFFFAOYSA-N	312.372	4.679	5	1	DJBF	
O=c1cc(-c2ccc(F)c(F)c2)oc2ccc3ccccc3c12	1857648123	ZKYYXJBCVGBRKZ-UHFFFAOYSA-N	308.283	4.891	5	1	DJBF	
COc1cc2cnc3c4ccnc(Cl)c4ccc3c2cc1OC	49803343	UWLFHOJXBVMAQZ-UHFFFAOYSA-N	324.767	4.607	5	1	DJBF	
CC(C)[C@@](C)(O)c1nc2c3ccccc3c3ccccc3c2[nH]1	586888559	KTGWXZKVUJBJRN-HXUWFJFHSA-N	304.393	4.733	5	1	DJBF	
O=[N+]([O-])c1ccccc1-c1c(C2CC2)[nH]c2cccc([N+](=O)[O-])c12	587648050	ZKDALTBFUMVCAZ-UHFFFAOYSA-N	323.308	4.529	5	1	DJBF	
Oc1c(-c2ccccc2)c2cccc[n+]2c2c(Cl)cccc12	102127305	FOQDMJBKXSSGST-UHFFFAOYSA-O	306.772	4.605	5	1	DJBF	
Cc1c(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cccc1[N+](=O)[O-]	587261161	WWOCWFCHDNDRCT-UHFFFAOYSA-N	309.369	4.744	5	1	DJBF	
CC(C)=CCC/C(C)=C\c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587967771	MKJOKWOMPUISTB-XFFZJAGNSA-N	303.337	4.760	5	1	DJBF	
Cc1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1[N+](=O)[O-]	587275463	AKKFITGWDIVWIL-UHFFFAOYSA-N	315.712	4.534	5	1	DJBF	
O=[N+]([O-])c1ccc2c(C(F)(F)F)c(-c3ccc(F)cc3)[nH]c2c1	587646280	MYTSECSSJMMKHI-UHFFFAOYSA-N	324.233	4.901	5	1	DJBF	
CC(C)c1ccc(CC(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1	587279002	CTTQOIXGNUHNNN-UHFFFAOYSA-N	323.348	4.890	5	1	DJBF	
Cc1cc(/C=C/c2ccc3cc([N+](=O)[O-])ccc3n2)cc(C)c1O	1772641377	XFOQNYFHTNEFQY-HWKANZROSA-N	320.348	4.636	5	1	DJBF	
CNc1ccc2cc(C)c3c(c2c1)c1cc(OC)ccc1n3C	26183431	OHYNEJOYHQDJBG-UHFFFAOYSA-N	304.393	4.843	5	1	DJBF	
Clc1ccc2c(SC[C@H]3CO3)c3ccccc3nc2c1	5939856	TVZHVHHLJPEOGD-LLVKDONJSA-N	301.798	4.532	5	3	DJBF	
O=C(c1ccc2ccccc2c1)c1coc2cc([N+](=O)[O-])ccc12	587279682	OCIHXRMYEDOIQR-UHFFFAOYSA-N	317.300	4.725	5	1	DJBF	
Cn1c2ccccc2c2c(C=O)c3c(cc21)c1ccccc1n3C	1911572487	UQHOTNLCEFBUHU-UHFFFAOYSA-N	312.372	4.789	5	1	DJBF	
c1ccc2c(c1)ccc1nc3c4c5ccccc5nc-4c[nH]c3n12	100640715	MJUHAVLNIUHUOE-UHFFFAOYSA-N	308.344	4.622	5	1	DJBF	
Cc1ccc2c([C@@H](O)C[C@@H]3CCCCN3)cc3ccccc3c2c1	169339553	HRILKMGTCRCISF-JTSKRJEESA-N	319.448	4.867	5	1	DJBF	
Cc1[nH]c2ccc(F)c(Cl)c2c1Oc1ccccc1[N+](=O)[O-]	587631561	OTZJPQSKSWQUBT-UHFFFAOYSA-N	320.707	4.969	5	1	DJBF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587951228	GELUXNQTLWIQAZ-RBOXIYTFSA-N	317.389	4.518	5	1	DJBF	
O=Cc1ccc(-c2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1	40980090	WRNJKHJIIKNWRF-UHFFFAOYSA-N	303.317	4.741	5	1	DJBF	
COc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2ccc(F)c(Cl)c12	587630866	DQVKNRKLGJODJJ-UHFFFAOYSA-N	320.707	4.544	5	1	DJBF	
CC(C)=CCC/C(C)=C/c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587967772	MKJOKWOMPUISTB-YRNVUSSQSA-N	303.337	4.760	5	1	DJBF	
O=c1cc(-c2cc(F)ccc2F)oc2c1ccc1ccccc12	1772630861	XKIUPWFSXCTCJW-UHFFFAOYSA-N	308.283	4.891	5	1	DJBF	
Cc1cc2c3ccccc3[n+](C)c3c4ccccc4n(C)c(c1)c23	13472210	KBYFEHAUKQEZDV-UHFFFAOYSA-N	311.408	4.771	5	1	DJBF	
CCOC(=O)c1cc2ccc3c4ccc(Cl)cc4[nH]c3c2[nH]1	29136254	IXGCILNGOQNPKX-UHFFFAOYSA-N	312.756	4.633	5	1	DJBF	
C[N+]12C=CC=C1[C@@H](N1CCCC1)c1scc(-c3ccccc3)c12	31871182	FGLNPYKBSNTTDK-ZZWBGTBQSA-N	321.469	4.914	5	1	DJBF	
CC1(C)CCC(Cc2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)CC1	587961427	FTSYYGFCHCBJLL-UHFFFAOYSA-N	321.808	4.883	5	1	DJBF	
CC[C@H](C(=O)c1coc2cc([N+](=O)[O-])ccc12)c1ccccc1	587279585	MQHVHHZEPFNGDH-AWEZNQCLSA-N	309.321	4.718	5	1	DJBF	
C[N@@+]1([O-])CCc2ccccc2Oc2c(Cl)cc(Cl)cc21	253975566	OUOGFKWTHYAYDI-GOSISDBHSA-N	310.180	4.777	5	1	DJBF	
CCCC/C=C/c1nc2c3cccnc3c3ncccc3c2[nH]1	587966516	VJMGQSVSBJSYEV-BJMVGYQFSA-N	302.381	4.863	5	1	DJBF	
O=[N+]([O-])c1cc(O)c2cc(-c3ccc(Cl)cc3Cl)[nH]c2c1	72113091	DIYPTFMPKYHAFO-UHFFFAOYSA-N	323.135	4.756	5	1	DJBF	
Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(OC(C)C)cc12	1632157	PSZHOBCNABRJKP-UHFFFAOYSA-O	319.428	4.703	5	1	DJBF	
C/C(=C/c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C1CCCCC1	587967511	KQMIKVLRSUGOOJ-YFHOEESVSA-N	303.337	4.594	5	1	DJBF	
COc1nc2cc3cccnc3c(Cl)c2nc1-c1ccccc1	653754326	PPNXCZYJADNODT-UHFFFAOYSA-N	321.767	4.507	5	1	DJBF	
Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2ccc(F)c(Cl)c12	587631045	FZCXLFHPFNPNRW-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCC[C@H]2O	6094632	FBNQVDBEPCPMLA-MRXNPFEDSA-N	317.344	4.862	5	1	DJBF	
Cc1ccc2c(c1)-c1nc3cnc4ccccc4c3c(C)c1CO2	1857767565	AERQZGJNYQQNMP-UHFFFAOYSA-N	312.372	4.959	5	1	DJBF	
C[N@+]12C=CC=C1[C@@H](N1CCCC1)c1scc(-c3ccccc3)c12	254075290	FGLNPYKBSNTTDK-GCJKJVERSA-N	321.469	4.914	5	1	DJBF	
Cc1c(-c2ccc(OC(F)F)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587645818	DUSNNMPGAHQWFD-UHFFFAOYSA-N	318.279	4.653	5	1	DJBF	
CCCC/C=C\c1nc2cc3nc4ccccc4nc3cc2[nH]1	587965975	RHFHCBSEXRPGRG-YHYXMXQVSA-N	302.381	4.863	5	1	DJBF	
Cc1[nH]c2cc(Cl)c(F)cc2c1Oc1ccccc1[N+](=O)[O-]	587631837	WVBVTXOKDLWGMF-UHFFFAOYSA-N	320.707	4.969	5	1	DJBF	
CCn1c2ccccc2c2cc3[nH]c4ccccc4c3c(CO)c21	1911586235	GBXROTAHTATBHF-UHFFFAOYSA-N	314.388	4.941	5	1	DJBF	
C[N+]1(C)CCc2ccccc2[C@@H]1Cc1ccc2ccccc2c1	40568122	YWRBSWXKTCJECS-QFIPXVFZSA-N	302.441	4.756	5	1	DJBF	
Cc1[nH]c2ccc(F)c(Cl)c2c1Cc1ccccc1[N+](=O)[O-]	587631896	ZOPKKLNYJKWENW-UHFFFAOYSA-N	318.735	4.768	5	1	DJBF	
Cc1cc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2cc1[N+](=O)[O-]	587966555	IYDSLJFEKADRFK-UHFFFAOYSA-N	323.396	4.619	5	1	DJBF	
Cc1c(-c2c(F)cccc2Cl)[nH]c2cc([N+](=O)[O-])ccc12	587646657	ZOKFSWZXDSZRFU-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
CC(C)[C@H](CO)NCc1ccc2ccc3cccc4ccc1c2c34	26472435	DXFKWRZSXLSSAO-FQEVSTJZSA-N	317.432	4.691	5	1	DJBF	
C[C@@H]1CC=CC[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	587966063	ADKCCPJYFMRVDH-CHWSQXEVSA-N	314.392	4.729	5	1	DJBF	
Cc1cscc1-c1nc2cc(C(=O)O)ccc2c2cnccc12	59224427	WUFWUWPVNPZILS-UHFFFAOYSA-N	320.373	4.518	5	1	DJBF	
C[C@@H]([C@@H]1c2ccccc2-c2ccc3ccccc3c2N1C)[N+](=O)[O-]	1857755317	KEAKJDYVZGWDKI-ORAYPTAESA-N	318.376	4.663	5	1	DJBF	
O=[N+]([O-])c1ccc2c(Cc3ccccc3)c(C(F)F)[nH]c2c1	587646603	XAQVZPSCPVESIN-UHFFFAOYSA-N	302.280	4.605	5	1	DJBF	
c1ccc([C@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)nc1	71329316	JKSMWPCPBMIBFS-HXUWFJFHSA-N	323.399	4.827	5	1	DJBF	
O=c1cc(-c2c(F)cccc2F)oc2ccc3ccccc3c12	45368502	OVPIPDBAWBHXGR-UHFFFAOYSA-N	308.283	4.891	5	1	DJBF	
CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cc(C)cc([N+](=O)[O-])c1	963226155	GQPPILANUVMSGY-YWZLYKJASA-N	324.424	4.649	5	1	DJBF	
Cc1ccc2ccccc2c1-c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	586882946	DDVTYNIALOROAV-UHFFFAOYSA-N	321.311	4.739	5	1	DJBF	
CCc1oc2ccccc2c1-c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1	586903640	MGOFBTUQJFBTLR-UHFFFAOYSA-N	321.336	4.755	5	1	DJBF	
O=[N+]([O-])c1ccc(-c2cc3c4c(cccc4n2)CC3)c(Cl)c1	587209015	FMYRXJYWIZASQV-UHFFFAOYSA-N	310.740	4.562	5	1	DJBF	
O=[N+]([O-])c1ccc2nc3c(c(Nc4ccccc4)c2c1)CCCC3	49035657	KSWCPMXQTLATNQ-UHFFFAOYSA-N	319.364	4.765	5	1	DJBF	
CC1=CC(C)(C)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21	3832311	DCFLRZWZJAAAGE-UHFFFAOYSA-N	300.383	4.931	5	1	DJBF	
O=[N+]([O-])c1ccc2c(O)c(-c3ccc(Cl)c(Cl)c3)[nH]c2c1	587644980	SNMMBWAAOYIKPT-UHFFFAOYSA-N	323.135	4.756	5	1	DJBF	
O=[N+]([O-])c1ccc2c(-c3ccccc3)c(C(F)(F)F)[nH]c2c1	587645188	KPYXPEJNAOAZMS-UHFFFAOYSA-N	306.243	4.762	5	1	DJBF	
COc1ccc(Cl)cc1-c1[nH]c2cccc([N+](=O)[O-])c2c1C	587645189	YPPHCTJYEZVSHU-UHFFFAOYSA-N	316.744	4.714	5	1	DJBF	
O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)cc1O	1857620282	UJSIJEWBJAZAIP-UHFFFAOYSA-N	306.321	4.711	5	1	DJBF	
Cc1ccc(-c2csc(Cc3ccc([N+](=O)[O-])cc3)n2)cc1C	587921416	YDMZMKKSHOGXRC-UHFFFAOYSA-N	324.405	4.926	5	1	DJBF	
O=[N+]([O-])c1ccc2c(c1)Sc1cc(Br)ccc1N2	84713424	KFBXICLOJQXDAY-UHFFFAOYSA-N	323.171	4.566	5	1	DJBF	
CCC(CC)Nc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CCC[C@@H]2C	103190303	XTQLURFPTSMTHT-JTQLQIEISA-N	321.377	4.543	5	1	DJBF	
COc1ccc(-c2cc(C)c3c(c2)c2ccccc2c[n+]3C)cc1	1857538653	YEOXBIDQTAYYDV-UHFFFAOYSA-N	314.408	4.802	5	1	DJBF	
Cc1ccc2c([C@H](O)C[C@H]3CCCCN3)cc3ccccc3c2c1	169339558	HRILKMGTCRCISF-VGOFRKELSA-N	319.448	4.867	5	1	DJBF	
O=[N+]([O-])c1ccc2c(Cc3ccccc3)c(C(F)(F)F)[nH]c2c1	587645028	HSZWMWYAYNHBSO-UHFFFAOYSA-N	320.270	4.686	5	1	DJBF	
Cc1ccc2oc(=O)c3cnc4c5ccccc5oc4c3c2c1	28461982	RQYGMUKWVJQLIB-UHFFFAOYSA-N	301.301	4.549	5	1	DJBF	
Cc1ccc(Cl)c(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1	587280148	LIANWSQHUNAEGO-UHFFFAOYSA-N	315.712	4.534	5	1	DJBF	
Cc1c(-c2cc([N+](=O)[O-])ccc2O)[nH]c2ccc(F)c(Cl)c12	587631635	RJNYRFYADONEMD-UHFFFAOYSA-N	320.707	4.550	5	1	DJBF	
CC1(C)CCc2c(c3ccccc3c3nc4c(nc23)CCCC4)O1	40584303	SHDVSLDBDKHBNC-UHFFFAOYSA-N	318.420	4.765	5	1	DJBF	
C[n+]1c2cc(Cl)ccc2c(Cl)c2[nH]c3ccccc3c21	66166939	GRMWZTPOQNHCCF-UHFFFAOYSA-O	302.184	4.606	5	1	DJBF	
CC[C@@H](C(=O)c1coc2cc([N+](=O)[O-])ccc12)c1ccccc1	587279586	MQHVHHZEPFNGDH-CQSZACIVSA-N	309.321	4.718	5	1	DJBF	
Cc1cccc(Nc2cc(=O)oc3c2ccc2ccccc23)c1	53243047	OMXAXHCDNVHHEP-UHFFFAOYSA-N	301.345	4.998	5	1	DJBF	
CC[C@H](C)c1ccc2[nH]c(-c3cccc([N+](=O)[O-])c3)c(O)c2c1	587643198	RTUKXUSXGZJOHX-NSHDSACASA-N	310.353	4.962	5	1	DJBF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1SCc1ccccc1	39303857	UAJYSYMQUPPABI-UHFFFAOYSA-N	313.300	4.906	5	1	DJBF	
CC1=CC(C)(C)Nc2ccc3c(c21)Cc1cc([N+](=O)[O-])ccc1-3	24611252	HTTJKVFBMIMANI-UHFFFAOYSA-N	306.365	4.773	5	1	DJBF	
CCCN(CCC)Cc1cc(=O)oc2ccc3ccccc3c12	72137617	JITNDMQAQOWIEL-UHFFFAOYSA-N	309.409	4.568	5	3	DJBF	
Cc1cccc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc12	587265062	LPEDLARKDJIZSR-UHFFFAOYSA-N	319.320	4.707	5	1	DJBF	
O=C(CCCc1ccccc1)c1coc2cc([N+](=O)[O-])ccc12	587279759	RCPAGRARNGHAHY-UHFFFAOYSA-N	309.321	4.547	5	1	DJBF	
CC(C)=Cc1nc(Nc2ccccc2)c2cc([N+](=O)[O-])ccc2n1	45283889	MKZIYRQYLZSVDK-UHFFFAOYSA-N	320.352	4.705	5	1	DJBF	
CC(C)C[C@H](O)c1nc2c3ccccc3c3ccccc3c2[nH]1	586901657	VBSQSIVCILGDEL-KRWDZBQOSA-N	304.393	4.949	5	1	DJBF	
Oc1ccc2nc3oc4ccc5[nH]cc6cc[nH]c(c-3c2c1)c4c65	238789853	UNYZBUDRELYBLG-UHFFFAOYSA-N	313.316	4.754	5	1	DJBF	
CCOC(=O)c1cc2ccc3c4cc(Cl)ccc4[nH]c3c2[nH]1	29136258	MHEODHDLUKHUEY-UHFFFAOYSA-N	312.756	4.633	5	1	DJBF	
CC(C)CCc1c2[nH]c3ccccc3nc-2c2ccccc2c1=O	101997327	PFPLXBRPMYWPNK-UHFFFAOYSA-N	316.404	4.770	5	1	DJBF	
CCCCCNC[C@H](O)c1cc2ccccc2c2ccccc12	169330032	RSQJPCVXBJPATK-NRFANRHFSA-N	307.437	4.806	5	1	DJBF	
COC(=O)c1cc2ccccc2c2nc3ccccc3c(Cl)c12	5837528	ZYRSLNBHKCPCGQ-UHFFFAOYSA-N	321.763	4.981	5	1	DJBF	
Cn1c2nc3ccccc3c-2cc2ccc(Br)cc21	13475335	PKQYBXDXBBMDQQ-UHFFFAOYSA-N	311.182	4.594	5	1	DJBF	
CSC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1	26277254	XICMLHPFJQLYCL-UHFFFAOYSA-O	307.442	4.699	5	1	DJBF	
Cc1c(-c2cccc(Cl)c2F)[nH]c2cc([N+](=O)[O-])ccc12	587645910	OLAZUDVBTHDMGO-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
O=[N+]([O-])c1ccc(/C=C/c2cc(Cl)nc3ccccc23)cc1	1559882	DDUGFFWJZCZPAV-VMPITWQZSA-N	310.740	4.967	5	1	DJBF	
O=Cc1c[nH]c2c1ccc1c3cccc(C(F)(F)F)c3[nH]c12	64574013	SHXZNKIVNYEJBF-UHFFFAOYSA-N	302.255	4.634	5	1	DJBF	
Cc1cc(=O)oc2c1ccc1c(OCc3ccccc3)cccc12	49784230	DRZOFBSFLPPFOI-UHFFFAOYSA-N	316.356	4.834	5	1	DJBF	
Cc1c(-c2ccc(OC(F)F)cc2)[nH]c2cccc([N+](=O)[O-])c12	587646549	UMUFOCNLFKJNER-UHFFFAOYSA-N	318.279	4.653	5	1	DJBF	
O=c1cc(-c2cc(F)cc(F)c2)oc2ccc3ccccc3c12	1857763943	CYKGZTSFVAXVAL-UHFFFAOYSA-N	308.283	4.891	5	1	DJBF	
O=C(c1cccc2ccccc12)c1coc2cc([N+](=O)[O-])ccc12	587279558	LKNCESQVRCYFOA-UHFFFAOYSA-N	317.300	4.725	5	1	DJBF	
O=c1oc2cc(Cl)ccc2c2c1cnc1c3ccccc3oc12	28459847	KFBNWMDYQQIACJ-UHFFFAOYSA-N	321.719	4.894	5	1	DJBF	
Cc1c(-c2nc3cc4ccccc4cc3[nH]2)cccc1[N+](=O)[O-]	587260766	DJVLBGLKYAMBAE-UHFFFAOYSA-N	303.321	4.600	5	1	DJBF	
Cc1c(-c2c[nH]c3ccc([N+](=O)[O-])cc23)[nH]c2cccc(F)c12	587634888	ATVQRXUZNPVFNZ-UHFFFAOYSA-N	309.300	4.672	5	1	DJBF	
O=[N+]([O-])/C=C/c1cccc(OCc2ccc(C(F)(F)F)cc2)c1	1772642679	GWSUJPDEYCIYNH-CMDGGOBGSA-N	323.270	4.532	5	1	DJBF	
CC(=O)c1c(-c2ccccc2Cl)[nH]c2cc([N+](=O)[O-])ccc12	587644406	BDQYVEMTVPQAQZ-UHFFFAOYSA-N	314.728	4.599	5	1	DJBF	
Cn1c2c3ccccc3nc-2cc2cc(Br)ccc21	377811206	AZWJEYMOQAJBBN-UHFFFAOYSA-N	311.182	4.594	5	1	DJBF	
CCCC/C=C\c1nc2c3cccnc3c3ncccc3c2[nH]1	587966517	VJMGQSVSBJSYEV-YHYXMXQVSA-N	302.381	4.863	5	1	DJBF	
CCC[C@@H](O)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1	5785635	SUHUHRCJFKHDNW-MRXNPFEDSA-N	312.369	4.680	5	1	DJBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)c(-c3ccncc3)c12	587649383	UARGXKITMCCLNG-UHFFFAOYSA-N	315.332	4.805	5	1	DJBF	
O[C@@H](C[C@H]1CCCCN1)c1cc2ccccc2c2ccccc12	148945265	XBQWUKLAMGIEHD-IERDGZPVSA-N	305.421	4.559	5	1	DJBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1Cc1ccc(Cl)cc1	587644847	DMUFXFIRMRWXAL-UHFFFAOYSA-N	300.745	4.629	5	1	DJBF	
CC(C)(C)c1cccc2nc(CCc3cccc([N+](=O)[O-])c3)[nH]c12	587270916	WYQGWYKPOMOZLX-UHFFFAOYSA-N	323.396	4.554	5	1	DJBF	
c1csc(-c2nc3ccccc3c3nc4ccccc4n23)c1	43077912	XYBDIYUOIFVEGW-UHFFFAOYSA-N	301.374	4.764	5	1	DJBF	
CC(C)Oc1ccc2c(Nc3cccc([N+](=O)[O-])c3)ccnc2c1	1857546087	FUEREXWGIWAFDW-UHFFFAOYSA-N	323.352	4.674	5	1	DJBF	
Clc1ccc2c(SC[C@@H]3CO3)c3ccccc3nc2c1	5582582	TVZHVHHLJPEOGD-NSHDSACASA-N	301.798	4.532	5	3	DJBF	
O=c1cc(-c2cccc([N+](=O)[O-])c2)oc2c1ccc1ccccc12	13608140	ILQARUHJCJMWHR-UHFFFAOYSA-N	317.300	4.521	5	1	DJBF	
CCCC1(CCC)CCCc2c1cc([N+](=O)[O-])c(F)c2[N+](=O)[O-]	103192208	ODUYIXPOBLNNGG-UHFFFAOYSA-N	324.352	4.816	5	1	DJBF	
O=[N+]([O-])c1ccc2c(Nc3ccccc3)c3c(nc2c1)CCCC3	49112202	NAXCYQYLDAKXOO-UHFFFAOYSA-N	319.364	4.765	5	1	DJBF	
CC(C)[C@](C)(O)c1nc2c3ccccc3c3ccccc3c2[nH]1	586888554	KTGWXZKVUJBJRN-FQEVSTJZSA-N	304.393	4.733	5	1	DJBF	
O=[N+]([O-])c1ccc2c(-c3ccccc3)c(-c3ccccn3)[nH]c2c1	587649486	VUMFNYFPTYMGBS-UHFFFAOYSA-N	315.332	4.805	5	1	DJBF	
C[N+](C)([O-])CC/C=C/[C@@H]1[C@H]2CCCC[C@@H]2CO[C@H]2CCCC[C@@H]21	98043945	KUXAJASWLNBPMY-QPJVYGFISA-N	321.505	4.519	5	1	DJBF	in-man
CN(C)CCCNCc1ccc2ccc3cccc4ccc1c2c34	26471551	CWTMMUSDMMNZAX-UHFFFAOYSA-N	316.448	4.625	5	1	DJBF	
CC(=O)c1c(-c2ccccc2Cl)[nH]c2cccc([N+](=O)[O-])c12	587644436	CSASNTZIUNLWHI-UHFFFAOYSA-N	314.728	4.599	5	1	DJBF	
CCCC[C@H](CC)C(=O)Nc1ccc2ccc3cccnc3c2n1	28224941	QYJHFXYGSQTQDL-AWEZNQCLSA-N	321.424	4.938	5	1	DJBF	
CCCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(O)c1	64532181	FQTHVFMLHOSDQC-UHFFFAOYSA-N	307.733	4.699	5	1	DJBF	
CCc1ccc(-c2nc3cc(C)c([N+](=O)[O-])cc3[nH]2)cc1CC	586879831	SBGQHNXNBWBINI-UHFFFAOYSA-N	309.369	4.571	5	1	DJBF	
O=[N+]([O-])c1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1	587969349	RNOKGAUHCMWRNU-FLIBITNWSA-N	315.332	4.795	5	1	DJBF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(O)c2c1	587643744	XESGIIZVUNUVCN-LLVKDONJSA-N	310.353	4.962	5	1	DJBF	
Cc1c([N+](=O)[O-])oc2ccc3cc(Br)ccc3c12	1999938	JUTVQFUCVFGEPL-UHFFFAOYSA-N	306.115	4.565	5	1	DJBF	
COc1ccc(N(C)c2ccc([N+](=O)[O-])c3ccccc23)cc1	40953394	SWECFNSQUUYHCZ-UHFFFAOYSA-N	308.337	4.525	5	1	DJBF	
C[N@@+]12C=CC=C1[C@H](N1CCCC1)c1scc(-c3ccccc3)c12	254075293	FGLNPYKBSNTTDK-PGRDOPGGSA-N	321.469	4.914	5	1	DJBF	
c1ccc2c(Cc3ccc4c(c3)OCO4)c3ccccc3nc2c1	26750931	ZNIQDBVATXDCBV-UHFFFAOYSA-N	313.356	4.708	5	1	DJBF	
C[n+]1c2ccc(Cl)c(Cl)c2cc2[nH]c3ccccc3c21	28476573	OTFJUWKIEROWJE-UHFFFAOYSA-O	302.184	4.606	5	1	DJBF	
C[N@@+]12C=CC=C1[C@@H](N1CCCC1)c1scc(-c3ccccc3)c12	254075295	FGLNPYKBSNTTDK-XMSQKQJNSA-N	321.469	4.914	5	1	DJBF	
C[N+]12CCC[C@@H](c3ccccc3)[C@@H]1c1[nH]c3ccccc3c1CC2	35971172	LZMVFVZIXDUMSW-HKLANMMLSA-N	317.456	4.789	5	1	DJBF	
CCC(CC)Nc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CCC[C@H]2C	103190307	XTQLURFPTSMTHT-SNVBAGLBSA-N	321.377	4.543	5	1	DJBF	
O=[N+]([O-])c1cccc2nc(/C=C\c3cccc4ccccc34)[nH]c12	587969486	UHOIWVSPDMODMP-QXMHVHEDSA-N	315.332	4.795	5	1	DJBF	
O=[N+]([O-])c1ccc(CSCc2ccc(Cl)cc2F)cc1	1656423688	MUYMVDBSCFICDR-UHFFFAOYSA-N	311.765	4.821	5	1	DJBF	
FC(F)(F)OCc1nc2c3ccccc3c3ccccc3c2[nH]1	587126100	VFJICBSDQJADHH-UHFFFAOYSA-N	316.282	4.906	5	1	DJBF	
CC(C)=CCCc1ccc(C=O)c(-c2ccc([N+](=O)[O-])cc2)c1	40977327	QOCAMRWHDBGLNP-UHFFFAOYSA-N	309.365	4.973	5	1	DJBF	
CCN(CC)C(=O)/C=C/c1c2ccccc2cc2ccccc12	103228240	KJHXEDCQZWGBIY-BUHFOSPRSA-N	303.405	4.875	5	1	DJBF	
O=[N+]([O-])c1cccc(/C=C/c2cc(Cl)c3ccccc3n2)c1	1857579263	OALUYQISYJMJRT-CMDGGOBGSA-N	310.740	4.967	5	1	DJBF	
COc1cc(-c2ccc(C)cc2)cc2c3ccccc3c[n+](C)c12	1857536775	HFOZACZYFXAZAL-UHFFFAOYSA-N	314.408	4.802	5	1	DJBF	
Oc1n[nH]c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c12	653863954	KOLBIRKDIRBFOX-UHFFFAOYSA-N	312.332	4.538	5	1	DJBF	
O=[N+]([O-])c1ccc2c(C3CCCCC3)c(-c3ncccn3)[nH]c2c1	587648280	BDOWUPGCVOHFNS-UHFFFAOYSA-N	322.368	4.581	5	1	DJBF	
CC[C@@]1(C)C[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	586891392	QSMPJTDVFXXDTK-WLRWDXFRSA-N	302.381	4.563	5	1	DJBF	
O=c1cc(-c2cccc(S)c2)oc2c1ccc1ccccc12	1857547888	LDTMQSWBFBULGH-UHFFFAOYSA-N	304.370	4.902	5	1	DJBF	
O=[N+]([O-])c1cccc(Cl)c1-c1cc2c3c(cccc3n1)CC2	587209207	JYLIKYRDKNRFAP-UHFFFAOYSA-N	310.740	4.562	5	1	DJBF	
C[n+]1c2ccccc2c(Cl)c2[nH]c3ccc(Cl)cc3c21	26956613	AYVWYJCBFWSPPS-UHFFFAOYSA-O	302.184	4.606	5	1	DJBF	
c1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc34)=NN2)nc1	71329315	JKSMWPCPBMIBFS-FQEVSTJZSA-N	323.399	4.827	5	1	DJBF	
Cc1c2c(nc3cnc4ccccc4c13)-c1cc(F)ccc1OC2	1857767720	VWSIXYYZZIEFOV-UHFFFAOYSA-N	316.335	4.790	5	1	DJBF	
CC(C)(C)c1cccc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c12	587160509	UHXSAGNUTCOTKV-UHFFFAOYSA-N	313.332	4.575	5	1	DJBF	
Cc1c(Cl)cccc1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587279863	FFZYVNLXHFXGIM-UHFFFAOYSA-N	315.712	4.534	5	1	DJBF	
COc1ccc(/C=C/c2ccc3ccccc3c2)cc1[N+](=O)[O-]	28118377	FRUDEUQMXYWJRO-VOTSOKGWSA-N	305.333	4.927	5	1	DJBF	
O=c1cc(COc2ccc(F)cc2)c2ccc3ccccc3c2o1	40949647	JKRUWJYLKWDCBD-UHFFFAOYSA-N	320.319	4.664	5	1	DJBF	
C[N@+]12CCC[C@@H](c3ccccc3)[C@H]1c1[nH]c3ccccc3c1CC2	253638558	LZMVFVZIXDUMSW-OZWPHOJSSA-N	317.456	4.789	5	1	DJBF	
Cc1ccc([C@@H](OC[C@H]2CCC[N+](C)(C)C2)c2ccccc2)cc1	72120501	CVQIGMGFZWIMNM-UGKGYDQZSA-N	324.488	4.587	5	1	DJBF	
C1=CC2=CC=C[C@H]3c4nc5ccc6ccccc6c5nc4C(=C1)[C@H]23	5941350	RFXZRQNDEBNELR-VQIMIIECSA-N	306.368	4.946	5	1	DJBF	
O=[N+]([O-])c1cccc([C@H]2C3=C(CCCC3)N=C3CCCC(O)=C32)c1	26646446	UPEJSHNBNQQCAF-SFHVURJKSA-N	324.380	4.957	5	1	DJBF	
CC(C)Oc1nc2cc(-c3ccccc3)nnc2c2ccccc12	28761092	WMNDBNVMARTRLE-UHFFFAOYSA-N	315.376	4.632	5	1	DJBF	
CCCN1[C@H](C)Cc2ccccc2[C@H]1c1cc(C)cc([N+](=O)[O-])c1	963226143	GQPPILANUVMSGY-FOIQADDNSA-N	324.424	4.649	5	1	DJBF	
Cc1ccc(Nc2cc(=O)oc3c2ccc2ccccc23)cc1	53297297	BWGLGCSWGKXHST-UHFFFAOYSA-N	301.345	4.998	5	1	DJBF	
O=c1oc2ccccc2c2nc3cccnc3c(-c3ccccc3)c12	1857556294	BRXGBWJIRFJYLU-UHFFFAOYSA-N	324.339	4.556	5	1	DJBF	
Cc1cccc([N+](=O)[O-])c1C(=O)c1coc2ccc(Cl)cc12	587276761	VAYINWXFZUMMEZ-UHFFFAOYSA-N	315.712	4.534	5	1	DJBF	
O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccc3ccccc3c12	1857772529	SDPQJAGUQQMPLI-UHFFFAOYSA-N	317.300	4.521	5	1	DJBF	
c1ccc2c3c4ncc5[nH]c6ccccc6c5c4nc-3c[nH]c2c1	100640712	BVHSUHKRVFUTIX-UHFFFAOYSA-N	308.344	4.850	5	1	DJBF	
CCCCCOc1nn(CCCCC)c2ccc([N+](=O)[O-])cc12	72316605	BYEHLGQTZYKVFJ-UHFFFAOYSA-N	319.405	4.704	5	1	DJBF	
COc1ccc2c(=O)c3[nH]c4ccc(Cl)cc4c3sc2c1	42922838	OPGUKFMTIFSZON-UHFFFAOYSA-N	315.781	4.558	5	1	DJBF	
C[C@H](c1cccc2ccccc12)N(C)Cc1ccc([N+](=O)[O-])cc1	96930042	MTCYTNQNZFTFSO-OAHLLOKOSA-N	320.392	4.941	5	1	DJBF	
O=Cc1cccc2c1[nH]c1c3cc(Br)ccc3oc21	26189053	HJWCNPDMSAVGQC-UHFFFAOYSA-N	314.138	4.642	5	1	DJBF	
CCCCn1c(=O)c2ccccc2c2cc(C(F)(F)F)ccc21	49070859	OENQNKGNMYOESN-UHFFFAOYSA-N	319.326	4.974	5	1	DJBF	
CC(C)Cc1ccc([C@H](C)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1	225656005	FYMIROAXUIWZDJ-ZDUSSCGKSA-N	323.396	4.821	5	1	DJBF	
C[C@@H](N)Cc1c2ccccc2c(Br)c2ccccc12	40880157	TUYLBDQSCRSJBH-LLVKDONJSA-N	314.226	4.645	5	1	DJBF	in-vivo
c1ccc2c(c1)c1ccccc1c1[nH]c(C3CC4(COC4)C3)nc21	586915395	LNFIQLYBMGAMCQ-UHFFFAOYSA-N	314.388	4.763	5	1	DJBF	
Cc1c(C(=O)c2coc3ccc(Cl)cc23)cccc1[N+](=O)[O-]	587276768	VFOHEYRURZDBKO-UHFFFAOYSA-N	315.712	4.534	5	1	DJBF	
Cc1c(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cccc1[N+](=O)[O-]	587261053	QVDFTJVCXUBFSU-UHFFFAOYSA-N	322.151	4.753	5	1	DJBF	
Cc1csc(Cl)c1C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280095	IVUNSGQYWPSANR-UHFFFAOYSA-N	321.741	4.595	5	1	DJBF	
Cc1ccc2ccccc2c1-c1nc2ccc([N+](=O)[O-])cc2[nH]1	586884316	TYKPQELOPUNSMR-UHFFFAOYSA-N	303.321	4.600	5	1	DJBF	
C[n+]1c2ccccc2c(-c2ccccc2)c2[nH]c3ccccc3c21	28088231	MCLRBNDRGXNSGV-UHFFFAOYSA-O	309.392	4.966	5	1	DJBF	
Cc1c(-c2cccc(Cl)c2F)[nH]c2cccc([N+](=O)[O-])c12	587645619	FTYMJSAXOBMZAB-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
Cc1cc(C)c(CC(=O)c2coc3cc([N+](=O)[O-])ccc23)c(C)c1	587279927	VAJUEDOBXUBOAN-UHFFFAOYSA-N	323.348	4.692	5	1	DJBF	
C[N+]1(C)CCC(=C2c3ccccc3C=Cc3ccccc32)CC1	28248764	YQTBVVVHPJFYDG-UHFFFAOYSA-N	302.441	4.843	5	1	DJBF	
CC[C@]1(C)C[C@@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	586891390	QSMPJTDVFXXDTK-NSPYISDASA-N	302.381	4.563	5	1	DJBF	
CCOC(=O)c1cc2ccc3c4cccc(Cl)c4[nH]c3c2[nH]1	29136248	RWGIHVNNDIDABH-UHFFFAOYSA-N	312.756	4.633	5	1	DJBF	
O=[N+]([O-])c1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1Cl	101173483	AISRZLLYSDETRI-UHFFFAOYSA-N	323.739	4.896	5	1	DJBF	
OCc1ccc(Oc2c3ccccc3nc3ccccc23)cc1	13603428	ICUZPADQDISVPS-UHFFFAOYSA-N	301.345	4.673	5	1	DJBF	
C[C@@H]([C@H]1c2ccccc2-c2ccc3ccccc3c2N1C)[N+](=O)[O-]	1857755316	KEAKJDYVZGWDKI-DJJJIMSYSA-N	318.376	4.663	5	1	DJBF	
O[C@H](C[C@@H]1CCCCN1)c1cc2ccccc2c2ccccc12	148945079	XBQWUKLAMGIEHD-HRAATJIYSA-N	305.421	4.559	5	1	DJBF	
CCN(CC)Cc1c2ccc(=O)oc2cc2oc3ccccc3c12	26739812	PGZZZBREDXBTQD-UHFFFAOYSA-N	321.376	4.534	5	1	DJBF	
CCc1cc2c3c(cc(C)[n+]2nc1CC)[nH]c1cc(C)c(C)cc13	29229237	XWJDVWWZDSQLMK-UHFFFAOYSA-O	318.444	4.505	5	1	DJBF	
Cc1c(-c2cc([N+](=O)[O-])ccc2O)[nH]c2cc(Cl)c(F)cc12	587631885	YTDAAVOIIKVUHD-UHFFFAOYSA-N	320.707	4.550	5	1	DJBF	
Cc1ccccc1CN1C=C[C](Cc2ccc([N+](=O)[O-])cc2)C=C1	2356846575	LBEDSGPJVRYSCM-UHFFFAOYSA-N	319.384	4.563	5	1	DJBF	
C[N@+]12CCC[C@H](c3ccccc3)[C@@H]1c1[nH]c3ccccc3c1CC2	253638552	LZMVFVZIXDUMSW-CUHUQNRHSA-N	317.456	4.789	5	1	DJBF	
Cc1cc2[nH]c(CC3CCC(C)(C)CC3)nc2cc1[N+](=O)[O-]	587959862	BIWFRXZYADUHKM-UHFFFAOYSA-N	301.390	4.538	5	1	DJBF	
Cc1c(-c2nc3cccc(C(C)(C)C)c3[nH]2)cccc1[N+](=O)[O-]	587261008	PDKNNBOQUPJFDQ-UHFFFAOYSA-N	309.369	4.744	5	1	DJBF	
Cc1ccc(C(C)C)c(OC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	1772642918	XSAOEMAEMWUWPW-UHFFFAOYSA-N	314.341	4.638	5	1	DJBF	
Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2cccc3c2c1CC3	587209385	OPEVACFSWYTPJC-UHFFFAOYSA-N	324.767	4.870	5	1	DJBF	
CN(C)c1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1	1857602998	NXOJKDRMXQJKNN-UHFFFAOYSA-N	315.372	4.679	5	1	DJBF	
Cc1ccc(-c2ccc(-c3nc4c([N+](=O)[O-])cccc4[nH]3)cc2)o1	586905351	LYCQQGZFFPQEID-UHFFFAOYSA-N	319.320	4.707	5	1	DJBF	
Cc1cccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1Cl	587280256	PVXJCMQMOFBSJO-UHFFFAOYSA-N	315.712	4.534	5	1	DJBF	
CCCCc1c(-c2ccc(N)cc2)[nH]c2cccc([N+](=O)[O-])c12	587647433	IEGRPAMBVNGRRF-UHFFFAOYSA-N	309.369	4.668	5	1	DJBF	
CC(C)c1c2c(c3nc4ccccc4c4c3c1N=C4)NCCC2=O	40424034	CLADCWQTOCGTRU-UHFFFAOYSA-N	315.376	4.574	5	1	DJBF	
CC[C@@]1(C)C[C@@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	586893431	XPLZSHVSQAEHPS-YJYMSZOUSA-N	302.381	4.563	5	1	DJBF	
Cc1cc(Cl)cc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1	587280388	VLGAILBMANDDKS-UHFFFAOYSA-N	315.712	4.534	5	1	DJBF	
O=[N+]([O-])c1ccccc1CN1[CH]C=Cc2c1ccc1ccccc21	2356864952	RQWSRGTYQACEQT-UHFFFAOYSA-N	315.352	4.943	5	1	DJBF	
Cc1ccc(-c2ccc(C=O)c(-c3ccc([N+](=O)[O-])cc3)c2)o1	40428678	OYSGDJGZFNYIFZ-UHFFFAOYSA-N	307.305	4.643	5	1	DJBF	
Cc1ccc([C@@H](OC[C@@H]2CCCC[N+]2(C)C)c2ccccc2)cc1	33852273	GEAODIUILCCWGU-VXKWHMMOSA-N	324.488	4.730	5	1	DJBF	in-man
CC(C)(C)c1ccc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c2c1	587160131	INQLYWXCTOVJCN-UHFFFAOYSA-N	313.332	4.575	5	1	DJBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccc(F)cc1Cl	587645884	NKWDLHFDFOFMPX-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
CC/C(=C/c1nc2cccc([N+](=O)[O-])c2[nH]1)c1ccc(C)cc1	587966594	JJVTXOHCYMDELW-QBFSEMIESA-N	307.353	4.730	5	1	DJBF	
Nc1cncc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	587253647	FQMWLYFKUOUTTP-UHFFFAOYSA-N	310.360	4.514	5	1	DJBF	
OCCCCCNCc1ccc2ccc3cccc4ccc1c2c34	26472511	PIWUDJLWSXLWDI-UHFFFAOYSA-N	317.432	4.836	5	1	DJBF	
C=Cc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1	586882204	VPLAEVGWLCOZQF-UHFFFAOYSA-N	322.371	4.969	5	1	DJBF	
O[C@H](C[C@H]1CCCCN1)c1cc2ccccc2c2ccccc12	148945461	XBQWUKLAMGIEHD-IIBYNOLFSA-N	305.421	4.559	5	1	DJBF	
Cn1c2c3cc(Br)ccc3nc-2cc2ccccc21	377472658	KWOZUVIPJFWAIN-UHFFFAOYSA-N	311.182	4.594	5	1	DJBF	
COc1ccc(-c2c(C)[nH]c3cc([N+](=O)[O-])ccc23)cc1Cl	587644651	JSLQUEFJVANEMO-UHFFFAOYSA-N	316.744	4.714	5	1	DJBF	
O=C(O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(O)cc1	14504242	FJWDJJROHKVYGE-JCSPMBIZSA-N	320.388	4.827	5	1	DJBF	
Cc1nc2ccccc2c2nc3c(c(C)c12)Cc1cccc(N)c1-3	587211250	NZEWEHPAMGTTRO-UHFFFAOYSA-N	311.388	4.553	5	1	DJBF	
C[N+](C)([O-])CC/C=C/[C@H]1[C@H]2CCCC[C@@H]2CO[C@H]2CCCC[C@@H]21	98043946	KUXAJASWLNBPMY-PQILTKNISA-N	321.505	4.519	5	1	DJBF	in-man
COc1cc2ccc(=O)c3ccc4c5ccccc5oc1c4c23	14492443	QSJJNMPYBULILS-UHFFFAOYSA-N	300.313	4.699	5	1	DJBF	biogenic
O=[N+]([O-])c1ccc2c(C(F)(F)F)c(-c3ccccc3)[nH]c2c1	587645723	BYVOTTGBZFONBM-UHFFFAOYSA-N	306.243	4.762	5	1	DJBF	
CC/C(=C/c1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccc(C)cc1	587968000	REJCGZHTZRUMPG-RAXLEYEMSA-N	307.353	4.730	5	1	DJBF	
Cc1cc2[nH]c(-c3c(C)ccc4ccccc34)nc2cc1[N+](=O)[O-]	586884847	ZQNGZIBDGFLEBT-UHFFFAOYSA-N	317.348	4.908	5	1	DJBF	
Cc1[nH]c2cccc(F)c2c1-c1ccc(Cl)cc1[N+](=O)[O-]	587632715	JAFFBWNALKWQOD-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
Cc1cc(-c2ccncc2)nc2c(C(C)C)ccc([N+](=O)[O-])c12	40393503	MTEGXLNYWYKEFK-UHFFFAOYSA-N	307.353	4.637	5	1	DJBF	
CCCCc1c(-c2ccc(N)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587647250	FEFGMUWGJHKXQT-UHFFFAOYSA-N	309.369	4.668	5	1	DJBF	
O=c1cc(-c2ccc(F)cc2F)oc2ccc3ccccc3c12	1857774668	AWZUGYJUKWKGQV-UHFFFAOYSA-N	308.283	4.891	5	1	DJBF	
O=[N+]([O-])c1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1	587027612	XJJXSISENULYFA-UHFFFAOYSA-N	321.361	4.867	5	1	DJBF	
CC[C@]1(C)C[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	586893429	XPLZSHVSQAEHPS-ORAYPTAESA-N	302.381	4.563	5	1	DJBF	
CC(C)Cc1ccc([C@@H](C)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1	225655979	FYMIROAXUIWZDJ-CYBMUJFWSA-N	323.396	4.821	5	1	DJBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1CSc1ccc(F)cc1	587645553	CCYFUYMDOMYSMS-UHFFFAOYSA-N	316.357	4.816	5	1	DJBF	
NCCCCCNCc1ccc2ccc3cccc4ccc1c2c34	26472751	PCTWKGUYODOAMY-UHFFFAOYSA-N	316.448	4.803	5	1	DJBF	
O=[N+]([O-])c1ccc(Cl)cc1-c1cc2c3c(cccc3n1)CC2	587208867	CWFHRYZNNWIOIC-UHFFFAOYSA-N	310.740	4.562	5	1	DJBF	
Cc1cccc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12	587048595	XODOTKWVQNCFTC-SOFGYWHQSA-N	313.744	4.603	5	1	DJBF	
Cc1ccc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2c1C	587139598	LCWZGCROIVYKIJ-UHFFFAOYSA-N	319.723	4.547	5	1	DJBF	
O=C(CCC1CCCCC1)c1coc2cc([N+](=O)[O-])ccc12	587279042	DXKPFPJHYNGKOL-UHFFFAOYSA-N	301.342	4.884	5	1	DJBF	
Cc1ccc(C(C)C)cc1OC(=O)Nc1cccc([N+](=O)[O-])c1	1772632778	IIRSYCMFEMYJHR-UHFFFAOYSA-N	314.341	4.638	5	1	DJBF	
CCCCCc1c(O)c2cccc(Cl)c2[n+]2ccccc12	13559478	GJYBXOAFPMLYDS-UHFFFAOYSA-O	300.809	4.670	5	1	DJBF	
Cc1c(-c2c(F)cccc2Cl)[nH]c2cccc([N+](=O)[O-])c12	587646251	MEPGRQSBCJGUFX-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2c1ccc1ccccc12	13608143	CZHZLRYJEQSRDM-UHFFFAOYSA-N	317.300	4.521	5	1	DJBF	
C[C@@H]1CC=CC[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	587967014	JSABPGPLZKSOOY-CHWSQXEVSA-N	314.392	4.729	5	1	DJBF	
O=c1cc(-c2ccc(S)cc2)oc2c1ccc1ccccc12	1857563645	QLRIYAKCBKFPCG-UHFFFAOYSA-N	304.370	4.902	5	1	DJBF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1cc(Cl)cnc1Cl	587645490	WVMNVXHWVHMCJB-UHFFFAOYSA-N	322.151	4.753	5	1	DJBF	
C[C@H](Cc1ccccc1[N+](=O)[O-])c1cc2c3c(cccc3n1)CC2	587210431	BGUBAGYBEFFROD-CYBMUJFWSA-N	318.376	4.588	5	1	DJBF	
CN(C)CCSc1nc2ccccc2c2c1oc1ccccc12	13742136	QIDBUITXCXBONT-UHFFFAOYSA-N	322.433	4.788	5	1	DJBF	
COc1ccc(/C=C\c2ccc3ccccc3c2)cc1[N+](=O)[O-]	28118014	FRUDEUQMXYWJRO-SREVYHEPSA-N	305.333	4.927	5	1	DJBF	
O=[N+]([O-])c1cccc2[nH]c(C(F)(F)F)c(Cc3ccccc3)c12	587644928	FWDFCVQSMCRLHC-UHFFFAOYSA-N	320.270	4.686	5	1	DJBF	
COc1ccc(-c2c(C)[nH]c3cccc([N+](=O)[O-])c23)cc1Cl	587644986	SZTQDHVYLBMEPV-UHFFFAOYSA-N	316.744	4.714	5	1	DJBF	
CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(Cl)cc3)[C@@H]1C2	95564607	ALTQVIPXKYNAGC-WMZOPIPTSA-N	304.885	4.909	5	1	DJBF	
O=c1cc(CN2CCCCCCC2)c2c(ccc3ccccc32)o1	7486699	LJEGUFFJDKPSER-UHFFFAOYSA-N	321.420	4.712	5	3	DJBF	
O=C(CCC1CCCC1)Nc1ccc2nc3ccccc3nc2c1	96935026	CLIBPYZEINJFMO-UHFFFAOYSA-N	319.408	4.692	5	1	DJBF	
Cc1ccc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2c1	51023592	ZSHSKESRENQTKM-DAXSKMNVSA-N	313.744	4.603	5	1	DJBF	
CC(C)(C)[C@H](N)c1nc2c3ccccc3c3ccccc3c2[nH]1	587259612	XMALAXFEZLKJJV-GOSISDBHSA-N	303.409	4.915	5	1	DJBF	
COc1cc(-c2cc(=O)c3ccc4ccccc4c3o2)ccc1F	96283610	MJMOCVLIXYIPTG-UHFFFAOYSA-N	320.319	4.761	5	1	DJBF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587951225	GELUXNQTLWIQAZ-FFSVYQOJSA-N	317.389	4.518	5	1	DJBF	
c1ccc2c(c1)c1ccccc1c1[nH]c(CCOCC3CC3)nc21	587783589	VNMUADCURJWRHA-UHFFFAOYSA-N	316.404	4.838	5	1	DJBF	
COC(=O)c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12	1857606658	JRIFKVZJKHBLHV-UHFFFAOYSA-N	314.344	4.742	5	1	DJBF	
CCN(CC)Cc1c2oc(=O)ccc2cc2c1oc1ccccc12	26736801	RDHWECZOMOWBHS-UHFFFAOYSA-N	321.376	4.534	5	1	DJBF	
O=[N+]([O-])c1ccc2c(-c3ccccc3[N+](=O)[O-])c(C3CC3)[nH]c2c1	587647586	JOAAYPCSAGHGHX-UHFFFAOYSA-N	323.308	4.529	5	1	DJBF	
O=Cc1ccc(-c2nc3c4ccccc4c4occc4c3[nH]2)cc1	45348808	CGUWVTMDIJMWPP-UHFFFAOYSA-N	312.328	4.942	5	1	DJBF	
COc1c(-c2ccccc2)oc2c(ccc3ccccc32)c1=O	96283608	DBBYOIZXTLKDGQ-UHFFFAOYSA-N	302.329	4.622	5	1	DJBF	
O=[N+]([O-])c1cc2[nH]c(-c3ccc(C4CCC4)cc3)nc2cc1F	586881372	UXHZFJKKBVKPKO-UHFFFAOYSA-N	311.316	4.545	5	1	DJBF	
Cn1c2nc3ccccc3c-2cc2c(Br)cccc21	13475332	XDZKNUDDHZBWLT-UHFFFAOYSA-N	311.182	4.594	5	1	DJBF	
Cc1ccc([C@@H](OC[C@H]2CCCC[N+]2(C)C)c2ccccc2)cc1	33852274	GEAODIUILCCWGU-YADHBBJMSA-N	324.488	4.730	5	1	DJBF	in-man
O=C(O)/C=C/C=C/c1nc2c3ccccc3c3ccccc3c2[nH]1	587968194	LRFUOZWLDYCCOU-YDWXAUTNSA-N	314.344	4.523	5	1	DJBF	
COc1cccc(Nc2cc(=O)oc3c2ccc2ccccc23)c1	53295554	ZCMBWPZJPKKNQQ-UHFFFAOYSA-N	317.344	4.698	5	1	DJBF	
Cc1ccc2ccccc2c1-c1nc2cccc([N+](=O)[O-])c2[nH]1	586882997	DRBRZMSXAOPHLE-UHFFFAOYSA-N	303.321	4.600	5	1	DJBF	
C[N+]1([O-])CCc2ccccc2Oc2c(Cl)cc(Cl)cc21	26401863	OUOGFKWTHYAYDI-UHFFFAOYSA-N	310.180	4.777	5	1	DJBF	
Cc1cc2nc(-c3ccc(C4CCC4)cc3)[nH]c2cc1[N+](=O)[O-]	586881162	QQWXESOJVNIVEF-UHFFFAOYSA-N	307.353	4.714	5	1	DJBF	
CC(C)(c1ccc([N+](=O)[O-])cc1)c1cc2c3c(cccc3n1)CC2	587211061	KTDRSSJONPMGFJ-UHFFFAOYSA-N	318.376	4.568	5	1	DJBF	
O=C(O)C=CC=CC=CC=CC=CC=CC=Cc1ccc(O)cc1	2356608133	FJWDJJROHKVYGE-UHFFFAOYSA-N	320.388	4.827	5	1	DJBF	
O=[N+]([O-])c1cc(-c2cc3c4c(cccc4n2)CC3)ccc1Cl	587209375	OHQODHUWLXPIPM-UHFFFAOYSA-N	310.740	4.562	5	1	DJBF	
C[C@H](CC(=O)c1coc2cc([N+](=O)[O-])ccc12)CC(C)(C)C	587279966	XBWNJGSTXDODDW-LLVKDONJSA-N	303.358	4.986	5	1	DJBF	
Cc1cc([C@H]2OC2(C)C)n2ccc3c4ccccc4nc-3c2c1	15268175	RKMRLOWKVPQNCJ-LJQANCHMSA-N	302.377	4.751	5	1	DJBF	biogenic
CCC[C@H](O)c1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1	1633349	SUHUHRCJFKHDNW-INIZCTEOSA-N	312.369	4.680	5	1	DJBF	
C[n+]1c2ccccc2c(Cl)c2[nH]c3cc(Cl)ccc3c21	26955575	JSQTYHIYRFYQOA-UHFFFAOYSA-O	302.184	4.606	5	1	DJBF	
Clc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2	1857651578	YEZDXQFXIHEDNR-UHFFFAOYSA-N	318.763	4.996	5	1	DJBF	
Cc1ccc(-c2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)o1	586905655	XUOPIDBPNXVWSR-UHFFFAOYSA-N	319.320	4.707	5	1	DJBF	
Cc1cc([C@@H]2OC2(C)C)n2ccc3c4ccccc4nc-3c2c1	15268173	RKMRLOWKVPQNCJ-IBGZPJMESA-N	302.377	4.751	5	1	DJBF	biogenic
O=C1Cc2c(c3c4ccccc4oc3c3[nH]c4ccccc4c23)N1	13606269	YGGINLXUTJXQHQ-UHFFFAOYSA-N	312.328	4.715	5	1	DJBF	
CCCCc1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1	587280048	ZFZFRESBYSZRIY-UHFFFAOYSA-N	323.348	4.915	5	1	DJBF	
CCCCC1CCC(c2nc3cccc([N+](=O)[O-])c3[nH]2)CC1	586884151	KVYFMFATZRXGQC-UHFFFAOYSA-N	301.390	4.935	5	1	DJBF	
C1=CC2=CC=C[C@H]3c4nc5ccc6ccccc6c5nc4C(=C1)[C@@H]23	5941346	RFXZRQNDEBNELR-APWZRJJASA-N	306.368	4.946	5	1	DJBF	
Nc1ccccc1N=c1c2ccccc2[nH]c2c1[nH]c1ccccc12	1772647931	JGUWITXZUKUSTE-UHFFFAOYSA-N	324.387	4.617	5	1	DJBF	
O=[N+]([O-])c1ccc(-c2nc3ccccn3c2-c2ccccc2)cc1	95573518	CANXAJLYMGEACD-UHFFFAOYSA-N	315.332	4.577	5	1	DJBF	
CC/C(=C\c1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccc(C)cc1	587967999	REJCGZHTZRUMPG-JLHYYAGUSA-N	307.353	4.730	5	1	DJBF	
O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1	1911581948	QPJZSPXXBOCUAZ-UHFFFAOYSA-N	315.332	4.601	5	1	DJBF	
NCc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1	200789256	CHAUTNBEPJWKKC-UHFFFAOYSA-N	323.399	4.995	5	1	DJBF	
Cc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)s1	98084031	XRWTUXDGMOSJNL-UHFFFAOYSA-N	316.389	4.696	5	1	DJBF	
O[C@@H](C[C@@H]1CCCCN1)c1cc2ccccc2c2ccccc12	148944851	XBQWUKLAMGIEHD-KKSFZXQISA-N	305.421	4.559	5	1	DJBF	
O=[N+]([O-])c1cccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12	587027048	NCXPHQZHMHRTQV-UHFFFAOYSA-N	321.361	4.867	5	1	DJBF	
Cc1ccc(-n2nc(C)c(-c3cccc([N+](=O)[O-])c3)c2C)c(C)c1	2810691	YTGXFYDCOUUDMG-UHFFFAOYSA-N	321.380	4.681	5	1	DJBF	
CCCOCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C	205328580	JTVVSKROSCFQOA-UHFFFAOYSA-N	324.380	4.680	5	3	DJBF	
Cc1cc2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc2cc1[N+](=O)[O-]	587969333	MRGBCKSDCFDWFP-VXGBXAGGSA-N	301.390	4.709	5	1	DJBF	
O=c1oc(SCc2ccccc2)nc2cc3ccccc3cc12	27527258	GATSLZZDGBXKQX-UHFFFAOYSA-N	319.385	4.634	5	1	DJBF	
CSc1c(Sc2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12	58548156	ZBEKADHNYZFKIA-UHFFFAOYSA-N	316.407	4.949	5	1	DJBF	
CC(C)=Cc1c2[nH]c3ccccc3nc-2c2ccccc2c1=O	102000647	BLGMTDAZQROFEF-UHFFFAOYSA-N	300.361	4.604	5	1	DJBF	
CCC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3[nH]2)cc1	586881488	MQHRUGVDEOYXMZ-UHFFFAOYSA-N	309.369	4.826	5	1	DJBF	
O=[N+]([O-])c1cc(Cl)ccc1-c1cc2c3c(cccc3n1)CC2	587209223	KKOGPAWNELRUSW-UHFFFAOYSA-N	310.740	4.562	5	1	DJBF	
Oc1cc(OCc2ccccc2)c2ccc3ccccc3c2n1	1772623150	TTXGPMDQAGNPCX-UHFFFAOYSA-N	301.345	4.673	5	1	DJBF	
Cc1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1Cl	587280081	IJATZXQCXVXBKC-UHFFFAOYSA-N	315.712	4.534	5	1	DJBF	
C[N+](C)(C)c1ccc2cc(Br)c3ccccc3c2c1	45188666	ORXUFQKUSFRAPM-UHFFFAOYSA-N	315.234	4.952	5	1	DJBF	
COc1c(-c2cccc(Cl)c2F)[nH]c2cc([N+](=O)[O-])ccc12	587646027	QNGUCSQCINBBPL-UHFFFAOYSA-N	320.707	4.544	5	1	DJBF	
CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc([N+](=O)[O-])cc1C3	24611188	XFGFRDPSJOZKTD-UHFFFAOYSA-N	306.365	4.773	5	1	DJBF	
CC(C)c1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1	587280082	ZZPCSERWCDAGQP-UHFFFAOYSA-N	309.321	4.695	5	1	DJBF	
O=[N+]([O-])c1ccc2c(-c3ccncc3)c(-c3ccccc3)[nH]c2c1	587648729	KKOSDORNGOQLLQ-UHFFFAOYSA-N	315.332	4.805	5	1	DJBF	
Oc1nc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cs1	587016667	FJTJTDSTSYRZAY-UHFFFAOYSA-N	317.373	4.698	5	1	DJBF	
CC(C)(C)c1ccc2nc(CCc3cccc([N+](=O)[O-])c3)[nH]c2c1	587269392	BVHKTHJEPUSRQN-UHFFFAOYSA-N	323.396	4.554	5	1	DJBF	
O=[N+]([O-])c1ccc2c(c1)C(=Cc1ccccc1O)c1ccccc1-2	1857615217	PEYKRJBXACUOOB-UHFFFAOYSA-N	315.328	4.870	5	1	DJBF	
COc1ccccc1Cc1cc2c(ccc3ccccc32)oc1=O	40894415	VCXYTPBLXWPGOC-UHFFFAOYSA-N	316.356	4.546	5	1	DJBF	in-vivo
CC(C)(C)c1cccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1	587279922	URZYOZCDIPECEM-UHFFFAOYSA-N	323.348	4.870	5	1	DJBF	
C[N@+]12CCC[C@H](c3ccccc3)[C@H]1c1[nH]c3ccccc3c1CC2	253638555	LZMVFVZIXDUMSW-OUPRXKBMSA-N	317.456	4.789	5	1	DJBF	
Cc1cccc(-c2ccc3c(c2)Cc2sc([N+](C)(C)C)nc2-3)c1	28468542	QXJYHHDWORJBRW-UHFFFAOYSA-N	321.469	4.886	5	1	DJBF	
O=[N+]([O-])c1ccc2[nH]c(/C=C/c3cccc4ccccc34)nc2c1	58746020	RNOKGAUHCMWRNU-DHZHZOJOSA-N	315.332	4.795	5	1	DJBF	
O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3ccccn23)cc1	95580065	NZAGYQMIGYVCSK-UHFFFAOYSA-N	315.332	4.577	5	1	DJBF	
CC[C@]1(C)C[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	586891048	QSMPJTDVFXXDTK-JEOXALJRSA-N	302.381	4.563	5	1	DJBF	
Cc1ccc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2c1	44881955	ZSHSKESRENQTKM-QPJJXVBHSA-N	313.744	4.603	5	1	DJBF	
O=C(c1c[nH]c2c1ccc1c3ccccc3[nH]c12)C(F)(F)F	45315248	IPZURMNMOLTFSU-UHFFFAOYSA-N	302.255	4.547	5	1	DJBF	
Cc1ccc2c(c1)-c1nc3cnc4ccccc4c3c(C)c1CO2	1857767819	AERQZGJNYQQNMP-UHFFFAOYSA-N	312.372	4.959	5	1	DJBF	
Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)[nH]c2cccc(F)c12	587632753	KNNBNIMRVPSRHX-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
O=C(Nc1ccccc1)c1cc2cc3ccccc3cc2cc1O	1674197	LQZJRPBDZCPBEJ-UHFFFAOYSA-N	313.356	4.951	5	1	DJBF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587951227	GELUXNQTLWIQAZ-KFNAQCHYSA-N	317.389	4.518	5	1	DJBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccn3)c(-c3ccccc3)c12	587648901	NWLQTOSBCJXLAE-UHFFFAOYSA-N	315.332	4.805	5	1	DJBF	
Cc1c(-c2ccccc2OC(F)F)[nH]c2cccc([N+](=O)[O-])c12	587646270	MKHYRUSANAVDRM-UHFFFAOYSA-N	318.279	4.653	5	1	DJBF	
Cn1c2nc3ccccc3c-2cc2cc(Br)ccc21	13475315	LDWHNWWASBCTBP-UHFFFAOYSA-N	311.182	4.594	5	1	DJBF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cccc([N+](=O)[O-])c2[nH]1	587951928	JULXYXHYTYRVJV-ZOWXZIJZSA-N	317.389	4.518	5	1	DJBF	
O=[N+]([O-])c1ccc2nc3c(c(-c4ccccc4)c2c1)CCCC3	103266805	WIKSNOJUELFWOF-UHFFFAOYSA-N	304.349	4.689	5	1	DJBF	
Cc1cc(Cl)cc2c(-c3ccccc3)c(C[N+](=O)[O-])[nH]c12	587625992	AZCAGNDWHLOQKS-UHFFFAOYSA-N	300.745	4.573	5	1	DJBF	
O=[N+]([O-])c1ccc2c(c1)[nH]c1c3ccccc3nc3cccc2c31	5939934	SAHWNOIFTROCTQ-UHFFFAOYSA-N	313.316	4.931	5	1	DJBF	
Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1	82152462	IMFIANATLACFFL-UHFFFAOYSA-N	310.360	4.635	5	1	DJBF	
CC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587645156	XUKVZAVDWOGTIH-UHFFFAOYSA-N	314.728	4.599	5	1	DJBF	
O[C@H]1CC[C@@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)CC1	586895991	FIOCNXFWUHSWGX-OKILXGFUSA-N	316.404	4.888	5	1	DJBF	
O=[N+]([O-])c1ccc(Cl)c(-c2[nH]ccc3c4ccccc4nc2-3)c1	100760759	FSNPUUVTSHPJGU-UHFFFAOYSA-N	323.739	4.896	5	1	DJBF	
CCOC(=O)c1cc2ccc3c(c4ccccc4n3C)c2s1	29474255	NGQMBSSHAFBQFB-UHFFFAOYSA-N	309.390	4.723	5	1	DJBF	
C[n+]1c2ccc(Cl)cc2cc2[nH]c3cc(Cl)ccc3c21	40862564	ZCJLBAFXZXXSFM-UHFFFAOYSA-O	302.184	4.606	5	1	DJBF	
c1cc2ccc3ncc(-c4ccc(-c5ccn[nH]5)cc4)cc3c2cn1	28957584	LVJMNNYTECXKCH-UHFFFAOYSA-N	322.371	4.840	5	1	DJBF	
FC1(c2nc3cc4nc5ccccc5nc4cc3[nH]2)CCCCC1	587133094	WVUXJNWZGNNJLE-UHFFFAOYSA-N	320.371	4.788	5	1	DJBF	
C[n+]1c2cccc(Cl)c2c(Cl)c2[nH]c3ccccc3c21	13555498	OHUXCMZQQKJFHR-UHFFFAOYSA-O	302.184	4.606	5	1	DJBF	
Cn1cc2c3cc(Br)ccc3nc-2c2ccccc21	102896223	BESPCCLKSLMRBA-UHFFFAOYSA-N	311.182	4.594	5	1	DJBF	
Cc1ccsc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1	98084030	FEGYRAVLBHVOGO-UHFFFAOYSA-N	316.389	4.696	5	1	DJBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)c(C(F)(F)F)c12	587646098	JMULIWXGLNKFSZ-UHFFFAOYSA-N	306.243	4.762	5	1	DJBF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cccc([N+](=O)[O-])c2[nH]1	587951925	JULXYXHYTYRVJV-HUBLWGQQSA-N	317.389	4.518	5	1	DJBF	
O=c1cc(-c2cc(F)cc(F)c2)oc2c1ccc1ccccc12	1772622533	GDSPDVHFGAYHKO-UHFFFAOYSA-N	308.283	4.891	5	1	DJBF	
Cc1cccc(CN2C=C[C](Cc3ccc([N+](=O)[O-])cc3)C=C2)c1	2356846501	PUKBKFNMYGKGMF-UHFFFAOYSA-N	319.384	4.563	5	1	DJBF	
C[N@+]1([O-])CCc2ccccc2Oc2c(Cl)cc(Cl)cc21	253975568	OUOGFKWTHYAYDI-SFHVURJKSA-N	310.180	4.777	5	1	DJBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ncccn3)c(C3CCCCC3)c12	587649389	UFPILMIPAZXSJC-UHFFFAOYSA-N	322.368	4.581	5	1	DJBF	
COc1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1	28571286	JNOACYJDBPZIMJ-UHFFFAOYSA-N	311.362	4.999	5	1	DJBF	in-vivo
Nc1ccc2[nH]c3c[nH]c4c5ccc(Cl)cc5nc-4c3c2c1	100660621	YDNOIZTUZCNKAZ-UHFFFAOYSA-N	306.756	4.538	5	1	DJBF	
O=[N+]([O-])c1ccc2oc(-c3cc4c5c(cccc5n3)CC4)cc2c1	587211519	SCQNEPNGIVTOBQ-UHFFFAOYSA-N	316.316	4.655	5	1	DJBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)c(OC(F)(F)F)c12	587646582	WAGMTVZZRSJIFA-UHFFFAOYSA-N	322.242	4.642	5	1	DJBF	
CC[C@]1(C)C[C@@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1	586893425	XPLZSHVSQAEHPS-BFUOFWGJSA-N	302.381	4.563	5	1	DJBF	
O=c1cc(C(Cl)(Cl)Cl)oc2c1ccc1ccccc12	1020542	PKSNUQRKJIEUSQ-UHFFFAOYSA-N	313.567	4.773	5	3	DJBF	
O=[N+]([O-])c1ccc2c(-c3ccccc3)c(-c3ccncc3)[nH]c2c1	587648343	DJRFPBJOHLYFAE-UHFFFAOYSA-N	315.332	4.805	5	1	DJBF	
Cc1ccc2c(c1)oc(=O)c1cnc3c4ccccc4oc3c12	28462532	HVZCSBVBYHFJLB-UHFFFAOYSA-N	301.301	4.549	5	1	DJBF	
Cc1ccc(C)c2[nH]c(-c3cc(Cl)cc([N+](=O)[O-])c3F)nc12	587139677	PETIOTPZGZHISU-UHFFFAOYSA-N	319.723	4.547	5	1	DJBF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587951226	GELUXNQTLWIQAZ-GHJWDPDVSA-N	317.389	4.518	5	1	DJBF	
O=c1oc(-c2ccccc2Cl)nc2c1ccc1ccccc12	28378098	YCRAYDWMMFMJNG-UHFFFAOYSA-N	307.736	4.662	5	1	DJBF	
Cc1[nH]c2cc(Cl)c(F)cc2c1Cc1ccccc1[N+](=O)[O-]	587630729	BTCWKSPPDYOLKH-UHFFFAOYSA-N	318.735	4.768	5	1	DJBF	
Cc1coc2c1c(=O)oc1c3ccc(OC(C)C)cc3ccc21	40847988	KKHCGJYYUDWKNH-UHFFFAOYSA-N	308.333	4.788	5	1	DJBF	
CC[C@@H](C)c1ccc2[nH]c(-c3cccc([N+](=O)[O-])c3)c(O)c2c1	587643187	RTUKXUSXGZJOHX-LLVKDONJSA-N	310.353	4.962	5	1	DJBF	
Cc1ccc2c(c1)oc(=O)c1c(C)nc3c4ccccc4oc3c12	28469007	SCOXSWPSFIITEM-UHFFFAOYSA-N	315.328	4.857	5	1	DJBF	
CC(=O)c1c(O)c2ccc3c(C)cccc3c2c2oc(C)nc12	35905721	JPLRNPVDRAKPHW-UHFFFAOYSA-N	305.333	4.659	5	1	DJBF	
Cc1cccc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12	587048600	XODOTKWVQNCFTC-VURMDHGXSA-N	313.744	4.603	5	1	DJBF	
O=[N+]([O-])c1ccc2c(OC(F)(F)F)c(-c3ccccc3)[nH]c2c1	587645809	DMPWPXLCKRRMHL-UHFFFAOYSA-N	322.242	4.642	5	1	DJBF	
CCCC/C=C/c1nc2cc3nc4ccccc4nc3cc2[nH]1	587965974	RHFHCBSEXRPGRG-BJMVGYQFSA-N	302.381	4.863	5	1	DJBF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccncc3)c(-c3ccccc3)c12	587648481	FLGLQNFRNKOYHD-UHFFFAOYSA-N	315.332	4.805	5	1	DJBF	
Cc1ccc2c([C@@H](O)C[C@H]3CCCCN3)cc3ccccc3c2c1	169339557	HRILKMGTCRCISF-VGSWGCGISA-N	319.448	4.867	5	1	DJBF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1Cc1ccc(Cl)cc1	587645251	MPHZAWPOFRSNHU-UHFFFAOYSA-N	300.745	4.629	5	1	DJBF	
Cc1[nH]c2cc(F)ccc2c1-c1ccc(Cl)cc1[N+](=O)[O-]	587632924	NVQDIHDHDWPMCG-UHFFFAOYSA-N	304.708	4.844	5	1	DJBF	
C[C@H]1CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3	12349501	JXCHEAFROKFUTG-NSHDSACASA-N	324.380	4.852	5	1	DJBF	
C[N+](C)([O-])CC/C=C/[C@H]1[C@@H]2CCCC[C@@H]2CO[C@H]2CCCC[C@@H]21	90501330	KUXAJASWLNBPMY-NRFLOMGGSA-N	321.505	4.519	5	1	DJBF	in-man
NC1CCC(c2nc3c4ccccc4c4ccccc4c3[nH]2)CC1	587256290	DPELQSJAKNWTPH-UHFFFAOYSA-N	315.420	4.854	5	1	DJBF	
O=[N+]([O-])c1cccc2nc(/C=C/c3cccc4ccccc34)[nH]c12	587969488	UHOIWVSPDMODMP-VAWYXSNFSA-N	315.332	4.795	5	1	DJBF	
CC[C@@]1(C)C[C@@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1	586891394	QSMPJTDVFXXDTK-WYRIXSBYSA-N	302.381	4.563	5	1	DJBF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)C1	587970017	WZOMMCFRLDHFME-NXEZZACHSA-N	305.353	4.540	5	1	DJBF	
CC[N+](CC)(CC)Cc1cc2c(cc1OC)CCc1ccccc1-2	40723784	BAYUDGJMULIUGV-UHFFFAOYSA-N	324.488	4.837	5	1	DJBF	
C1=CC2=CC=C[C@@H]3c4nc5ccc6ccccc6c5nc4C(=C1)[C@@H]23	5941347	RFXZRQNDEBNELR-LPHOPBHVSA-N	306.368	4.946	5	1	DJBF	
COc1c(-c2ccccc2)oc2ccc3ccccc3c2c1=O	96283613	PPTRAGGJWOFFFH-UHFFFAOYSA-N	302.329	4.622	5	1	DJBF