smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NS(=O)(=O)c1ccc(N[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	3100838	NFUIAIOHFOSLKZ-AWEZNQCLSA-N	512.715	2.689	5	50	KFBA	
O=C1N=C(O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)C[C@H]32)C(=O)N1c1ccc(F)cc1	229866593	JBWXWSGRQSHLLH-CPJSRVTESA-N	517.477	2.885	5	50	KFBA	
CN(C)C(=O)c1nc2ccc([N+](=O)[O-])cc2nc1CC(=O)C(=O)NC(=O)c1cc(C(F)(F)F)ccc1Cl	100742307	CQZMKBMYNGHZGQ-UHFFFAOYSA-N	537.838	2.980	5	50	KFBA	
CCOC(=O)c1sc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C(=O)OCC)c1C	1807595	KWQSNIVTXWYLSB-UHFFFAOYSA-N	503.489	2.943	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2236688	VVOTXFQKMMMIHK-ZRELAVNMSA-N	509.540	2.724	5	50	KFBA	
CC(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C/C=C/c4ccccc4)C[C@H]32)C1=O	229937368	GZHCOHGDFOZHSR-RBLYKOFKSA-N	503.559	2.828	5	50	KFBA	
COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])cc1OC	100531453	ARVLOFZQORYQKH-XDHOZWIPSA-N	526.527	2.669	5	50	KFBA	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1	255994252	PGMLFNAQJLVCQA-SFGHOJMLSA-N	550.520	2.647	5	50	KFBA	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	6487950	SBNHCTJVZLEOFB-YOKWNPFVSA-N	539.566	2.732	5	50	KFBA	
COc1ccc2c(CC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)O)cc(=O)oc2c1	150341089	INOZJECNSBDPGT-WDNCENIBSA-N	696.670	2.508	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	101126504	IPBXFUUTIYXVPD-YOKWNPFVSA-N	537.550	2.640	5	50	KFBA	
CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1	103564590	IRQRVOMRTBGYIG-FQEVSTJZSA-N	604.667	2.819	5	50	KFBA	
CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3N[C@]12c1ccccc1	100067096	YUWYXVNKMWKBNT-IPDKQNQHSA-N	526.578	2.527	5	50	KFBA	
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N(CCc4ccccc4)C(=O)N=C3O)[C@H]2C1	245329441	YYTLXAPXOGQRFR-QFQXNSOFSA-N	521.530	2.946	5	50	KFBA	
CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2C)c1	12382714	NLHYKGRVQDXJRO-UHFFFAOYSA-N	512.548	2.949	5	50	KFBA	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)ccc1Cl	100812374	RUNYDPAKTAGZGT-UHFFFAOYSA-N	525.348	2.505	5	50	KFBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O	2877503	TTXJQBPCMYTSHM-UHFFFAOYSA-N	502.505	2.531	5	50	KFBA	
Cc1ccncc1CNS(=O)(=O)c1cc(C)c([N+](=O)[O-])cc1NCCn1cnc2ccccc2c1=O	2325823144	GTNVWANUKXWAAI-UHFFFAOYSA-N	508.560	2.907	5	50	KFBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	828111379	LQOACCWBVXTFMI-MLDAJWOFSA-N	553.619	2.729	5	50	KFBA	
Cc1ncc([N+](=O)[O-])n1S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)n3c([N+](=O)[O-])cnc3C)cc2)cc1	2325870310	SBCXMIFHKWIDKN-UHFFFAOYSA-N	548.515	2.779	5	50	KFBA	
COc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(C(=O)Oc3ccccc3)cc2)c([N+](=O)[O-])c1	2849692	SZCRADDNCGZDSL-UHFFFAOYSA-N	500.485	2.844	5	50	KFBA	
CCCCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)N=C1O	230032242	NWQUHMBQFHWOCB-WNCULLNHSA-N	535.557	2.640	5	50	KFBA	
CCCCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCCCC)cc1[N+](=O)[O-])C2=O	95725722	CYZDWUBXUKZZOA-UHFFFAOYSA-N	540.576	2.871	5	50	KFBA	biogenic
CCOC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	103563226	KEIQXFZJFINYBG-HSZRJFAPSA-N	598.638	2.812	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	8435222	DCXLNWSQIYLJCZ-PZDOZLBDSA-N	509.540	2.724	5	50	KFBA	
NS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	3103698	DOMCYMHNIUBUMX-AWEZNQCLSA-N	571.808	2.563	5	50	KFBA	
O=C(O)c1cc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1	3142748	WIPQSGFFAAHXJD-UHFFFAOYSA-N	502.351	2.802	5	50	KFBA	
Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)NC(=O)N(Cc5ccccc5)C4=O)[C@H]3C2)cc1	248041655	VAGGUHDHAWCTHH-VAVYLYDRSA-N	589.630	2.604	5	50	KFBA	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]21	245232498	WIYUYDWXDYFMNR-SRCMBBCTSA-N	588.529	2.944	5	50	KFBA	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21	245232499	WIYUYDWXDYFMNR-URBGSVJMSA-N	588.529	2.944	5	50	KFBA	
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12	888088916	XGSWGTRJCDXAFI-ZSKHMPRQSA-N	514.538	2.966	5	50	KFBA	
O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1	2864373	FRHKZKVZGKXQFN-UHFFFAOYSA-N	504.542	2.590	5	50	KFBA	
COc1ccc(CCNC(=O)C(=O)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])N=C2c2ccccc2)cc1OC	104194399	WXVGGBJWXTVTQI-QHCPKHFHSA-N	561.507	2.815	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	33395971	RPFFNWSPSWHVFV-IMEWXKHHSA-N	507.524	2.632	5	50	KFBA	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccc([N+](=O)[O-])cc4)c3=O)=N[C@@]12c1ccccc1	100067101	YUWYXVNKMWKBNT-XPKIUNLXSA-N	526.578	2.527	5	50	KFBA	
CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCN(c4cc5c(cc4[N+](=O)[O-])n(C)c(=O)n5C)CC3)cc2c1C	59617087	LVCJXOGFOMHYGN-UHFFFAOYSA-N	557.585	2.527	5	50	KFBA	
COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCC[C@H]43)C2=O)cc1OC	229903949	PPEQCORZRTZMHZ-NVQXNPDNSA-N	508.531	2.835	5	50	KFBA	
O=[N+]([O-])c1ccc(/C=C(\Br)c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	68563469	GKZGDBPAYJJFFF-XGICHPGQSA-N	509.268	2.889	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	1832329	DCXLNWSQIYLJCZ-AFHVAHMMSA-N	509.540	2.724	5	50	KFBA	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1	16194380	CBVJJWKJCIXELN-UHFFFAOYSA-N	512.544	2.805	5	50	KFBA	
O=C(c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCOCC1	8683475	DTLSPXXWUQVAFN-UHFFFAOYSA-N	529.402	2.885	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	100839287	CHABWPRRVBOUAI-YOKWNPFVSA-N	537.550	2.640	5	50	KFBA	
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	3103699	DOMCYMHNIUBUMX-CQSZACIVSA-N	571.808	2.563	5	50	KFBA	
COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c(OC)c1	59587293	FZWIYRJVUHJBKT-UHFFFAOYSA-N	537.529	2.854	5	50	KFBA	
O=C1c2cc(S(=O)(=O)NCc3ccco3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)NCc1ccco1)cc2[N+](=O)[O-]	100502348	MAHROCDLVXHXEB-UHFFFAOYSA-N	588.532	2.857	5	50	KFBA	
CCOC(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(OC)cc2OC)CC1	22525017	OCKPKCJPWVSKGS-UHFFFAOYSA-N	515.523	2.577	5	50	KFBA	
CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	16285759	KLFMFTDUANHKJD-UHFFFAOYSA-N	509.592	2.577	5	50	KFBA	
C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)c(=O)oc2cc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)ccc23)C[C@@H](C)O1	222367805	JNHBVTAYNIZUBV-XMTFNYHQSA-N	550.655	2.542	5	50	KFBA	
COc1ccc(CCNC(=O)C(=O)[C@H]2C(=O)N(C(=O)c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1OC	100721544	JMNSVWBLKYKWFQ-QHCPKHFHSA-N	544.520	2.543	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	100556127	FKTCSAPDYCWDBW-NWKGEQBZSA-N	537.550	2.640	5	50	KFBA	
CCOC(=O)C1=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	150608549	DKJQHUJQZRCWJT-YTMAHBJJSA-N	634.648	2.625	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	101124170	ZKGRBQFTOHVDSP-XOBACGFXSA-N	565.560	2.557	5	50	KFBA	
Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@]4(C(=O)NC(=O)N(c5ccccc5)C4=O)[C@H]3C2)cc1	248003800	FHFLGAJQDLTCKB-YWEHKCAJSA-N	575.603	2.608	5	50	KFBA	
C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)c2cc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)ccc23)C[C@@H](C)O1	59608054	JNHBVTAYNIZUBV-USTZCAOPSA-N	550.655	2.542	5	50	KFBA	
COc1ccc(CCNC(=O)C(=O)[C@@H]2C(=O)N(C(=O)c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1OC	100721546	JMNSVWBLKYKWFQ-HSZRJFAPSA-N	544.520	2.543	5	50	KFBA	
Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(CCCN4CCOCC4)c3nc12	15228440	AKESOGUSCBNDIW-FQEVSTJZSA-N	500.603	2.650	5	50	KFBA	
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1	2682859	BMWPJPWMQJDMDE-CQSZACIVSA-N	526.811	2.655	5	50	KFBA	
CCOC(=O)C1=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	150608552	DKJQHUJQZRCWJT-AEUZFIIDSA-N	634.648	2.625	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	100840054	QWPVZSMIEZCCHM-FJWZAKCXSA-N	537.550	2.640	5	50	KFBA	
O=C(c1cccc(I)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	16393297	CCSMORISSYSCGW-UHFFFAOYSA-N	522.343	2.998	5	50	KFBA	
O=C(OC[C@H]1O[C@@H](n2cc([N+](=O)[O-])c(=O)[nH]c2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	101358821	MYEWWKOVUFLXLF-PMHJDTQVSA-N	601.524	2.650	5	50	KFBA	
CCOC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1	103564599	IRQRVOMRTBGYIG-HXUWFJFHSA-N	604.667	2.819	5	50	KFBA	
Cc1cc(NC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)ccc1N1CCCC1=O	2325873694	PZQIPLAQQFBSNK-UHFFFAOYSA-N	502.531	2.866	5	50	KFBA	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	220112077	KFMNPFZTMGHWSZ-UHFFFAOYSA-N	575.612	2.746	5	50	KFBA	
CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2058611	NJZKSQAZWWECDC-VFJWVMJUSA-N	532.578	2.833	5	50	KFBA	
COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@H]4CCCO4)c3)CC2)cc1OC	9971731	RZTRNKOFBSXUJY-GOSISDBHSA-N	506.581	2.714	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	2276763	RPFFNWSPSWHVFV-WLJFKGHSSA-N	507.524	2.632	5	50	KFBA	
COc1c(O)c2c(=O)cc3c4c5c(cc(O)c6c(=O)c(OC)c(C[C@H](C)O)c(c(c1C[C@@H](C)O)c24)c65)OCO3	4536354	JWFLIMIGORGZMQ-WDEREUQCSA-N	534.517	2.899	5	50	KFBA	biogenic
O=[N+]([O-])c1ccc(NCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	100008560	DCJHARRKAIYZFB-UHFFFAOYSA-N	524.443	2.893	5	50	KFBA	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	8809447	DUMABSGJJWFORN-IMEWXKHHSA-N	507.524	2.632	5	50	KFBA	
NS(=O)(=O)c1ccc(N[C@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	3100837	NFUIAIOHFOSLKZ-CQSZACIVSA-N	512.715	2.689	5	50	KFBA	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1	245324856	ASLXUDMFQWJRRL-AUSIDOKSSA-N	517.464	2.950	5	50	KFBA	
COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3cccnc3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1	8690037	AOOGDEBPBAACOY-UHFFFAOYSA-N	500.489	2.976	5	50	KFBA	
CCOC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	103558755	DVMZNCJRLVHREO-OAQYLSRUSA-N	614.637	2.517	5	50	KFBA	
C[C@@H](O)[C@@]1(Cc2ccc([N+](=O)[O-])cc2)C(=O)[C@]2(C)C(SC3CN(C4=NCCS4)C3)=C(C(=O)O)C[C@@H]12	263584530	VQXNMVCVJPPTHN-NAVZNGSCSA-N	517.629	2.972	5	50	KFBA	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc([N+](=O)[O-])c1	2858820	VERGKEGBZVNNTO-UHFFFAOYSA-N	510.594	2.564	5	50	KFBA	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N1CCOCC1	17376664	RLUQIYYFGOIXEE-UHFFFAOYSA-N	524.555	2.901	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	101126510	IPBXFUUTIYXVPD-NWKGEQBZSA-N	537.550	2.640	5	50	KFBA	
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	3136331	MVYVGBODBJULNQ-CQSZACIVSA-N	526.811	2.655	5	50	KFBA	
COC(=O)c1ccc(-n2c(=O)c3ccc4c(=O)n(-c5ccc(C(=O)OC)cc5)c(=O)c5ccc(c2=O)c3c45)cc1	1211414	QHMBTHCYJQCMSG-UHFFFAOYSA-N	534.480	2.617	5	50	KFBA	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H]([N+](C)(C)[O-])[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	257357817	QAUASPDIEBIDMV-XYPWDWIRSA-N	731.921	2.905	5	50	KFBA	
NS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1	3136332	MVYVGBODBJULNQ-AWEZNQCLSA-N	526.811	2.655	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	1832331	DCXLNWSQIYLJCZ-ZRELAVNMSA-N	509.540	2.724	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1821562	DUMABSGJJWFORN-VLOXRPPESA-N	507.524	2.632	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	2058883	ZKGRBQFTOHVDSP-DKOMQPSQSA-N	565.560	2.557	5	50	KFBA	
Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)NC(=O)N(c5ccccc5)C4=O)[C@H]3C2)cc1	248003796	FHFLGAJQDLTCKB-UFHPHHKVSA-N	575.603	2.608	5	50	KFBA	
C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)c(=O)oc2cc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)ccc23)C[C@H](C)O1	59608057	JNHBVTAYNIZUBV-XLAORIBOSA-N	550.655	2.542	5	50	KFBA	
CN(c1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O	16188751	XIIBPGPNZCSGKO-UHFFFAOYSA-N	518.573	2.825	5	50	KFBA	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21	245232496	WIYUYDWXDYFMNR-JQLVHUOESA-N	588.529	2.944	5	50	KFBA	
COc1cccc2c1c(Nc1ncnc3c1ncn3[C@H]1C[C@H](O)[C@@H](CO)O1)c1c3c(cc4c(c32)OCO4)C(=O)N1	66066361	XHHBEDPFSNICRL-IAOVAPTHSA-N	542.508	2.820	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100649983	FVVMVCQBJMSGKB-GTWFGUSFSA-N	594.646	2.560	5	50	KFBA	
CCOC(=O)c1c(C)nn2cc(-c3n[nH]c(-c4cnc5c(C(=O)OCC)c(C)nn5c4)c3[N+](=O)[O-])cnc12	8768716	WKWNGMXERCSOIR-UHFFFAOYSA-N	519.478	2.708	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1cccc(OC)c1	2904251	IQGZIZLMPLMLHB-JUTHHCEFSA-N	539.566	2.732	5	50	KFBA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@H]4CCCO4)c3)CC2)cc1	8817044	WYCPEFQZXUVCMB-HXUWFJFHSA-N	503.581	2.655	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	33395970	RPFFNWSPSWHVFV-WVWKGNOCSA-N	507.524	2.632	5	50	KFBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@H]12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	888088225	LQOACCWBVXTFMI-DUTQMYNQSA-N	553.619	2.729	5	50	KFBA	
COc1c(O)c2c(=O)cc3c4c5c(cc(O)c6c(=O)c(OC)c(C[C@H](C)O)c(c(c1C[C@H](C)O)c24)c65)OCO3	100264644	JWFLIMIGORGZMQ-QWRGUYRKSA-N	534.517	2.899	5	50	KFBA	biogenic
O=C(Nc1ccccc1[N+](=O)[O-])C(=O)[C@H]1C(=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N=C1c1ccccc1	104194380	DZMAUDQVRQNGPH-IBGZPJMESA-N	546.408	2.622	5	50	KFBA	
O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	2863333	YOEHNAONFSBJPO-UHFFFAOYSA-N	503.547	2.591	5	50	KFBA	
CC(=O)N(c1ccc(N(C(C)=O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	100511791	OKYUNEBHJSSPAX-UHFFFAOYSA-N	562.538	2.987	5	50	KFBA	
C[C@H](N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C1=O)C12CC3CC(CC(C3)C1)C2	230039986	LGFPKEPPOVZXMQ-BJIFBPLRSA-N	593.681	2.862	5	50	KFBA	
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1cccc2ccccc12	245255678	KPVDIQMEAITLNG-ABYGYWHVSA-N	557.563	2.615	5	50	KFBA	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H]1OC(=O)c1ccccc1	255994251	PGMLFNAQJLVCQA-KAUKRTNFSA-N	550.520	2.647	5	50	KFBA	in-vitro
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O	1145592	OZZFWFRJHIETEY-UHFFFAOYSA-N	505.290	2.613	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	100839290	CHABWPRRVBOUAI-NWKGEQBZSA-N	537.550	2.640	5	50	KFBA	
CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2058609	NJZKSQAZWWECDC-RKKARLDVSA-N	532.578	2.833	5	50	KFBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@H](CO)NC(=O)c2ccccc2Cl)n1C	2869291	JSOAWQNZRFCOHJ-KRWDZBQOSA-N	504.956	2.879	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	33924347	OIBOQIKCGGCJPX-FNUHDPNESA-N	507.524	2.632	5	50	KFBA	
COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@@H]4CCCO4)c3)CC2)cc1OC	9971726	RZTRNKOFBSXUJY-SFHVURJKSA-N	506.581	2.714	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	1812536	MUHZJYPLYXBZHM-AFHVAHMMSA-N	509.540	2.724	5	50	KFBA	
NS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1	2682860	BMWPJPWMQJDMDE-AWEZNQCLSA-N	526.811	2.655	5	50	KFBA	
CCOC(=O)C1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@@H](Cn5c4cccc5=O)[C@@H]23)CC1	888105693	ZRVGFYAEBIZLMQ-AIFZUELHSA-N	520.586	2.723	5	50	KFBA	
CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C/c4ccc([N+](=O)[O-])cc4)c3=O)=N[C@]12c1ccccc1	100067093	YUWYXVNKMWKBNT-UBNMZGFOSA-N	526.578	2.527	5	50	KFBA	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)N=C3O)[C@H]2C1	245326957	NJTAKDZWBCGCFL-YIXXDRMTSA-N	537.573	2.826	5	50	KFBA	
C[C@H](N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C1=O)C12CC3CC(CC(C3)C1)C2	230040001	LGFPKEPPOVZXMQ-BPWKRPMASA-N	593.681	2.862	5	50	KFBA	
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N(Cc4ccccc4)C(=O)N=C3O)[C@H]2C1	245329026	WUVREEYJIDQABI-CJFMBICVSA-N	507.503	2.903	5	50	KFBA	
CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1	59608603	BBAXMJBQSLHSJM-UHFFFAOYSA-N	546.675	2.794	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	101124168	ZKGRBQFTOHVDSP-SEXPAEGTSA-N	565.560	2.557	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100649984	FVVMVCQBJMSGKB-SJJVXOANSA-N	594.646	2.560	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1cccc(OC)c1	2904253	IQGZIZLMPLMLHB-VVOOWDFBSA-N	539.566	2.732	5	50	KFBA	
O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCOCCOCCNc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	104150927	ORWWMCDOAPINRN-UHFFFAOYSA-N	570.384	2.693	5	50	KFBA	
O=C(NCCCc1nnc2ccccn12)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12	888105611	DIRDZBCANHOTSU-YNYIFFFISA-N	539.596	2.713	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC	103593318	SBNHCTJVZLEOFB-NWKGEQBZSA-N	539.566	2.732	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	2276765	RPFFNWSPSWHVFV-VLOXRPPESA-N	507.524	2.632	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2916488	SMEIUHFNFXMOQN-DKOMQPSQSA-N	569.592	2.741	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1cccs1	2961628	JNTFBQIKYNKUDM-JZVSFUAJSA-N	515.569	2.785	5	50	KFBA	
CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC	8455175	MHKBQKNYBMMXNG-HXUWFJFHSA-N	520.502	2.918	5	50	KFBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	952962468	LQOACCWBVXTFMI-OIZUKHSGSA-N	553.619	2.729	5	50	KFBA	biogenic
O=[N+]([O-])c1ccc(-n2nc3cc([N+](=O)[O-])c4nn(-c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])nc4c3n2)c([N+](=O)[O-])c1	670429443	CRDJORGAAFIGMO-UHFFFAOYSA-N	537.321	2.695	5	50	KFBA	
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc(OC)c1	59587251	ODDNWKXMHDIOIV-UHFFFAOYSA-N	537.529	2.854	5	50	KFBA	
Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCCN4CCOCC4)c3)CC2)cc1	19848849	CPFBGWXKILNOTN-UHFFFAOYSA-N	503.625	2.548	5	50	KFBA	
CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(c3ncccn3)CC2)cc1	59587289	WSUYXHSLZQFQSC-UHFFFAOYSA-N	533.545	2.575	5	50	KFBA	
O=[N+]([O-])c1ccc(CN2CCOCCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	199208745	GVDHAAFFINSLFH-UHFFFAOYSA-N	532.594	2.887	5	50	KFBA	
CC(C)(C)N1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)N=C1O	230036061	ONHOYVHVMSXBKI-WXVAWEFUSA-N	535.557	2.638	5	50	KFBA	
COC(=O)[C@@H](C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1nc2ccc(Cl)cc2nc1O	8653482	CWIVUEJPXVKMBJ-CQSZACIVSA-N	501.864	2.971	5	50	KFBA	
O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	33354788	WSLIXNUYFJKJIW-ZDXOVATRSA-N	518.309	2.910	5	50	KFBA	
COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCC[C@H]43)C2=O)cc1OC	229903957	PPEQCORZRTZMHZ-BKMJKUGQSA-N	508.531	2.835	5	50	KFBA	
CC(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C/C=C/c4ccccc4)C[C@H]32)C1=O	229937376	GZHCOHGDFOZHSR-IRTJHQLASA-N	503.559	2.828	5	50	KFBA	
COc1ccc(S(=O)(=O)NCC(=O)OCc2cccc(C(=O)Oc3ccccc3)c2)c([N+](=O)[O-])c1	2864375	RPTMPFJOTXJTQA-UHFFFAOYSA-N	500.485	2.844	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	2059004	IPBXFUUTIYXVPD-VVOOWDFBSA-N	537.550	2.640	5	50	KFBA	
O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	245235434	KCNYGPBHCOZNPB-ZGKAAOAQSA-N	605.644	2.922	5	50	KFBA	
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@H]12	39995635	LHNIIDJCEODSHA-OQRUQETBSA-N	516.513	2.559	5	50	KFBA	in-man
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	2897499	VIEHOKZRIBLSAW-AFHVAHMMSA-N	509.540	2.724	5	50	KFBA	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([N+](C)(C)[O-])[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	257357816	QAUASPDIEBIDMV-SBHZGXMYSA-N	731.921	2.905	5	50	KFBA	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	59603047	LSUSSZCZKBYMEO-UHFFFAOYSA-N	572.596	2.822	5	50	KFBA	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)N=C3O)[C@H]2C1	245326953	NJTAKDZWBCGCFL-KCWPFWIISA-N	537.573	2.826	5	50	KFBA	
Cc1ccc(S(=O)(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1[N+](=O)[O-]	19855618	IBWPQUSGFIKCMU-UHFFFAOYSA-N	508.556	2.659	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	2058881	ZKGRBQFTOHVDSP-IZBTWGKQSA-N	565.560	2.557	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1cccs1	2961624	JNTFBQIKYNKUDM-JYWRCUDFSA-N	515.569	2.785	5	50	KFBA	
O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	245235431	KCNYGPBHCOZNPB-DTSZKROOSA-N	605.644	2.922	5	50	KFBA	
O=C(Nc1ccccc1[N+](=O)[O-])C(=O)[C@@H]1C(=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N=C1c1ccccc1	104194383	DZMAUDQVRQNGPH-LJQANCHMSA-N	546.408	2.622	5	50	KFBA	
O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	59608499	VLHXDHQIQCRNAL-UHFFFAOYSA-N	526.505	2.908	5	50	KFBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccccc2Cl)n1C	2869290	JSOAWQNZRFCOHJ-QGZVFWFLSA-N	504.956	2.879	5	50	KFBA	
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N=C(O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1	245247510	UCRSEBPKILMDAH-GCJKJVERSA-N	503.437	2.764	5	50	KFBA	
COC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3N2[C@H]1c1ccc(OC)cc1	1857526132	OFENKDNTLLJPND-ZCNNSNEGSA-N	508.512	2.821	5	50	KFBA	
COC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3N2[C@@H]1c1ccc(OC)cc1	1857526130	OFENKDNTLLJPND-AQNXPRMDSA-N	508.512	2.821	5	50	KFBA	
O=C(NCc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccc(NS(=O)(=O)c2ccc3nc(O)[nH]c3c2)cc1	1875351130	LUJDUUFKMXPPEM-UHFFFAOYSA-N	507.488	2.784	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	8435221	DCXLNWSQIYLJCZ-FNUHDPNESA-N	509.540	2.724	5	50	KFBA	
CCOC(=O)C1=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	150495868	SBGLTOPCKXAEAI-DWFNGTSHSA-N	634.648	2.625	5	50	KFBA	
COC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3N2[C@@H]1c1ccc(OC)cc1	1857526129	OFENKDNTLLJPND-AABGKKOBSA-N	508.512	2.821	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	100556126	FKTCSAPDYCWDBW-YOKWNPFVSA-N	537.550	2.640	5	50	KFBA	
Cc1cccn2c(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n(CCCN4CCOCC4)c3nc12	15228438	AKESOGUSCBNDIW-HXUWFJFHSA-N	500.603	2.650	5	50	KFBA	
O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104194446	UNEIKVHCUWFJCQ-IBGZPJMESA-N	518.398	2.986	5	50	KFBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O	3016908	MCQMXXLEMYWUHF-UHFFFAOYSA-N	512.544	2.938	5	50	KFBA	
COC(=O)[C@H](C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1nc2ccc(Cl)cc2nc1O	8653481	CWIVUEJPXVKMBJ-AWEZNQCLSA-N	501.864	2.971	5	50	KFBA	
O=C(Nc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1)c1ccc([N+](=O)[O-])cc1	2900840	MZWDVDPXZFMVEQ-UHFFFAOYSA-N	559.451	2.637	5	50	KFBA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@@H]4CCCO4)c3)CC2)cc1	8817043	WYCPEFQZXUVCMB-FQEVSTJZSA-N	503.581	2.655	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1821560	DUMABSGJJWFORN-WLJFKGHSSA-N	507.524	2.632	5	50	KFBA	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1	245324857	ASLXUDMFQWJRRL-XXBNENTESA-N	517.464	2.950	5	50	KFBA	
CCOC(=O)C1=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	150495863	SBGLTOPCKXAEAI-VKIDYWOHSA-N	634.648	2.625	5	50	KFBA	
CC(C)(C)N1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)N=C1O	230036054	ONHOYVHVMSXBKI-CUNXSJBXSA-N	535.557	2.638	5	50	KFBA	
CCOc1cc(S(=O)(=O)N(C)C)c2ccc3c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c4ccc1c2c43	621908	ZZBMLCMOOSUCTA-UHFFFAOYSA-N	567.711	2.734	5	50	KFBA	
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N=C(O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1	245247511	UCRSEBPKILMDAH-XMSQKQJNSA-N	503.437	2.764	5	50	KFBA	
O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104194449	UNEIKVHCUWFJCQ-LJQANCHMSA-N	518.398	2.986	5	50	KFBA	
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C(=O)N1c1cccc2ccccc12	230023005	KPVDIQMEAITLNG-SVEHJYQDSA-N	557.563	2.615	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	9045630	MUHZJYPLYXBZHM-FNUHDPNESA-N	509.540	2.724	5	50	KFBA	
Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@]4(C(=O)NC(=O)N(Cc5ccccc5)C4=O)[C@H]3C2)cc1	248041649	VAGGUHDHAWCTHH-IRPSRAIASA-N	589.630	2.604	5	50	KFBA	
COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	2857430	RFCCXEQTRSMTNG-UHFFFAOYSA-N	529.527	2.852	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2916484	SMEIUHFNFXMOQN-IZBTWGKQSA-N	569.592	2.741	5	50	KFBA	
O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1cccc([N+](=O)[O-])c1	245235433	KCNYGPBHCOZNPB-HRQJWLANSA-N	605.644	2.922	5	50	KFBA	
O=C1c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCN(c3ccccn3)CC1)cc2[N+](=O)[O-]	8434811	OSTLRRHBGXOVHH-UHFFFAOYSA-N	720.746	2.526	5	50	KFBA	
O=C(COc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	12860547	PGWKTDDWHVWLLO-UHFFFAOYSA-N	505.369	2.922	5	50	KFBA	
COc1c(O)c2c(=O)cc3c4c5c(cc(O)c6c(=O)c(OC)c(C[C@@H](C)O)c(c(c1C[C@@H](C)O)c24)c65)OCO3	100264642	JWFLIMIGORGZMQ-GHMZBOCLSA-N	534.517	2.899	5	50	KFBA	biogenic
COc1c(O)c2c(=O)cc3c4c5c(cc(O)c6c(=O)c(OC)c(C[C@@H](C)O)c(c(c1C[C@H](C)O)c24)c65)OCO3	100264640	JWFLIMIGORGZMQ-MNOVXSKESA-N	534.517	2.899	5	50	KFBA	biogenic
C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)c(=O)oc2cc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)ccc23)C[C@H](C)O1	222367872	JNHBVTAYNIZUBV-WNRNVDISSA-N	550.655	2.542	5	50	KFBA	
O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	169683663	WSLIXNUYFJKJIW-RKCFAAOBSA-N	518.309	2.910	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	100840056	QWPVZSMIEZCCHM-RQLGBQGVSA-N	537.550	2.640	5	50	KFBA	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccc([N+](=O)[O-])cc4)c3=O)=N[C@]12c1ccccc1	100067097	YUWYXVNKMWKBNT-KQAMPPAFSA-N	526.578	2.527	5	50	KFBA	
O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1OCCOCCO2	4577276	IKZAWBHJWGELQE-UHFFFAOYSA-N	538.506	2.798	5	50	KFBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1N1CCOCC1	9271770	UNDHFRTZJZCZAK-UHFFFAOYSA-N	511.398	2.705	5	50	KFBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(C)(=O)=O	59620771	BZGKMTMWXZYCSE-UHFFFAOYSA-N	526.571	2.981	5	50	KFBA	
CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	103563229	KEIQXFZJFINYBG-QHCPKHFHSA-N	598.638	2.812	5	50	KFBA	
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N=C(O)N(c4ccc(OC)cc4)C3=O)[C@H]2C1	245325678	HCHDLSARMLLYRF-MDGPWXEQSA-N	522.514	2.781	5	50	KFBA	
COC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3N2[C@H]1c1ccc(OC)cc1	1857526131	OFENKDNTLLJPND-UFYCRDLUSA-N	508.512	2.821	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	33924349	OIBOQIKCGGCJPX-PZDOZLBDSA-N	507.524	2.632	5	50	KFBA	
Cc1cc(C)c(S(=O)(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1[N+](=O)[O-]	19955654	WHOSTHHWQYGQSJ-UHFFFAOYSA-N	522.583	2.967	5	50	KFBA	aggregator
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N=C(O)N(c4ccc(OC)cc4)C3=O)[C@H]2C1	245325677	HCHDLSARMLLYRF-JYQJNYATSA-N	522.514	2.781	5	50	KFBA	
CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC	8455174	MHKBQKNYBMMXNG-FQEVSTJZSA-N	520.502	2.918	5	50	KFBA	
COc1ccc(CCNC(=O)C(=O)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])N=C2c2ccccc2)cc1OC	104194401	WXVGGBJWXTVTQI-HSZRJFAPSA-N	561.507	2.815	5	50	KFBA	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)OCc1ccncc1	150345107	GHSCHCKVTVGANO-RQHOAPLWSA-N	950.107	2.739	5	50	KFBA	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	257357815	QAUASPDIEBIDMV-PKDFJZIRSA-N	731.921	2.905	5	50	KFBA	
CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12	888105615	NPRSZPQIDKLONQ-CWIYRCGUSA-N	553.619	2.621	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	2059002	IPBXFUUTIYXVPD-JUTHHCEFSA-N	537.550	2.640	5	50	KFBA	
CCOC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	103558761	DVMZNCJRLVHREO-NRFANRHFSA-N	614.637	2.517	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8934373	MUHZJYPLYXBZHM-PZDOZLBDSA-N	509.540	2.724	5	50	KFBA	
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)N=C3O)[C@H]2C1	245325934	HXIOAKSCTMVCED-QDPGVEIFSA-N	581.582	2.963	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	2897501	VIEHOKZRIBLSAW-ZRELAVNMSA-N	509.540	2.724	5	50	KFBA	
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)NCc2ccc3oc(=N)[nH]c3c2)ccc1OC	1875351185	NKQIMWYUYZBNFU-UHFFFAOYSA-N	527.515	2.897	5	50	KFBA	
CCCCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)N=C1O	230032239	NWQUHMBQFHWOCB-HOFKKMOUSA-N	535.557	2.640	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2236685	VVOTXFQKMMMIHK-AFHVAHMMSA-N	509.540	2.724	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	8809446	DUMABSGJJWFORN-WVWKGNOCSA-N	507.524	2.632	5	50	KFBA	
O=C(COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1	245235432	KCNYGPBHCOZNPB-FGLODJBASA-N	605.644	2.922	5	50	KFBA	
O=C1N(CN2CCN(c3ccc(F)cc3)CC2)c2ccccc2C12OCC(Br)([N+](=O)[O-])CO2	12377335	AIAJWHILCHVIBJ-UHFFFAOYSA-N	521.343	2.520	5	50	KFBA	
COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc1OC	9210500	YWXIXCBTFCHUAL-UHFFFAOYSA-N	501.565	2.925	5	50	KFBA	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@H]([N+](C)(C)[O-])[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O	257357814	QAUASPDIEBIDMV-FEARMBRESA-N	731.921	2.905	5	50	KFBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	1812538	MUHZJYPLYXBZHM-ZRELAVNMSA-N	509.540	2.724	5	50	KFBA	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]21	245232497	WIYUYDWXDYFMNR-MWNUKNEWSA-N	588.529	2.944	5	50	KFBA