smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(S(=O)(=O)N(CCO)CCO)cc1	101141698	XXWBCAPUDVHGJP-UHFFFAOYSA-N	530.471	1.432	5	40	KDBB	
O[C@H](CN1CC[N+]2(CC1)CC[N+]1(CCN(C[C@H](O)CN3CC[C@H](c4ccccc4)C3)CC1)CC2)CN1CC[C@@H](c2ccccc2)C1	102924664	HDGVYPUOIFIRRD-MYXYSOIMSA-N	632.938	1.966	5	40	KDBB	
CC(=O)OC[C@@H]1O[C@@H](Oc2c(C)cc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5187634	DJBNKOFZICOBFA-YNWKUBOOSA-N	528.423	1.273	5	40	KDBB	
O=C1C[C@@H](c2ccc(S(=O)(=O)N3CCN(c4ccc(C(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)cc2)CN1	98008995	USRJCRUZOQQLDH-HXUWFJFHSA-N	543.602	1.182	5	40	KDBB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)C2=O)cc1	32991127	YBSMZZXOQRACIZ-HSZRJFAPSA-N	515.548	1.203	5	40	KDBB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)N4CCOCC4)c([N+](=O)[O-])c3)C2=O)o1	409401431	TZGZAPJMEHWWRR-YBEGLDIGSA-N	514.447	1.305	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	9431546	UKUJRDHWNBDZFT-NVNFVWPKSA-N	511.567	1.043	5	40	KDBB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	223990197	GRVHOAOXZNUWDP-INIZCTEOSA-N	522.580	1.931	5	40	KDBB	
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)C2=O)cc1	604405046	PCJJYNQGKXNYFP-AOIWGVFYSA-N	509.519	1.612	5	40	KDBB	biogenic
COC(=O)CCC(=O)N[C@@H](CCCCNC(=O)c1ccccn1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C	150340923	SQLZGLCGJCBICK-RONPGKLQSA-N	752.826	1.603	5	40	KDBB	
O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c3nnc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(nnc6cc(S(=O)(=O)O)cc7cc(S(=O)(=O)O)c(nnc(c1)c2c3O)c(O)c76)c(O)c54	231937141	RGMZOHUMMVEMFW-UHFFFAOYSA-N	990.897	1.259	5	40	KDBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1	20675030	UHCAQDWQBMGJFN-VXKWHMMOSA-N	509.519	1.848	5	40	KDBB	
O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1	195528967	GXROYRWGLLOXOI-GUYCJALGSA-N	528.883	1.462	5	40	KDBB	
CNC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)NC)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104100359	HUHWBPDUFMFWTO-UHFFFAOYSA-N	606.428	1.506	5	40	KDBB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1	112240711	VHKZSBLEERTWRO-UHFFFAOYSA-N	548.647	1.640	5	40	KDBB	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1	102059929	JYMCGYKBRPUUDP-QKLQHJQFSA-N	565.624	1.703	5	40	KDBB	
COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	13670181	XUZKKUVQASAQOZ-UHFFFAOYSA-N	519.624	1.861	5	40	KDBB	
CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1[N+](=O)[O-]	72106155	LUCCWUXYNVHZGC-UHFFFAOYSA-N	528.540	1.374	5	40	KDBB	
NS(=O)(=O)c1ccc(NC2=C[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1	100879594	JDAGQSBEKGIRTM-NRFANRHFSA-N	529.556	1.974	5	40	KDBB	
CCOC(=O)C1=C(N)C(C(=O)OCC)=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	101671020	OGFQMUFBTHVXBN-JMOSNPTESA-N	566.548	1.648	5	40	KDBB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1	224371122	HGCZQWPCMXNFMZ-UHFFFAOYSA-N	540.620	1.731	5	40	KDBB	
CC(=O)OC[C@H]1O[C@@H](n2nnc3cc4nc5ccccc5nc4cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	101578082	LQSSIRRDWISCCN-WSGIOKLISA-N	551.512	1.783	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)[C@@H](O)c1ccc([N+](=O)[O-])cc1	150446530	BOTLGZKQIQFKHZ-CONSDPRKSA-N	746.817	1.942	5	40	KDBB	
CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1[N+](=O)[O-]	12546674	CCGCBGOFFJLNMO-UHFFFAOYSA-N	515.888	1.683	5	40	KDBB	
O=[N+]([O-])c1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3ccc([N+](=O)[O-])cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	575421324	ONWRPVOEIJFKBK-ZDNVTZCJSA-N	536.588	1.152	5	40	KDBB	
O=C(NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	12071921	LEHHGRJUSKEUFQ-KRWDZBQOSA-N	519.493	1.858	5	40	KDBB	
CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@@H](C)[C@@H](O)[C@H]2O)[C@@H]1O	4293355	PONPPNYZKHNPKZ-GFXPEWDJSA-N	640.594	1.370	5	40	KDBB	in-vitro
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)[C@@H]2SC1	101571641	JDPMBLLMHLTVDR-AVRDEDQJSA-N	531.499	1.991	5	40	KDBB	
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3C[C@H](CNS(N)(=O)=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@@H]12	1307325750	NFGMWAKGHQALBE-URAMPZHVSA-N	734.766	1.921	5	40	KDBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc([N+](=O)[O-])cc1	20801182	SABDGXRTNZNQIU-FCHUYYIVSA-N	509.519	1.848	5	40	KDBB	
NS(=O)(=O)c1ccc(N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c([N+](=O)[O-])c1	12547106	XSMBJGBLXYNHOH-UHFFFAOYSA-N	504.594	1.741	5	40	KDBB	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	102786069	NJTAKDZWBCGCFL-HOFKKMOUSA-N	537.573	1.986	5	40	KDBB	
COc1ccc(CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1	16043540	VVXUATIANQPUMO-UHFFFAOYSA-N	504.565	1.841	5	40	KDBB	
CCOC(=O)C1=C(COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)NC(=O)N[C@@H]1c1ccco1	24013777	CASNXDKFCVLZLF-LJQANCHMSA-N	512.431	1.588	5	40	KDBB	
CCOC(=O)C1=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1	102970303	SOHBWBSGQTZOSC-WQJNHMDYSA-N	552.521	1.367	5	40	KDBB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1nnc(C(F)(F)F)s1	97954836	UJTWYDDNOKJFIU-UHFFFAOYSA-N	522.487	1.717	5	40	KDBB	
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCCN1/C([O])=C(/N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	1560405231	YFHRQEMRWJMHKP-GOTSBHOMSA-N	551.628	1.937	5	40	KDBB	
CC(=O)N[C@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	4018303	LKCUHQAOSYXGTB-RTOKGZNSSA-N	716.792	1.876	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	224225195	SMLDFCPIXYSMRI-UHFFFAOYSA-N	514.582	1.115	5	40	KDBB	
CSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)NCC(C)C	8687899	KEYCTCPZQYPVRK-SFHVURJKSA-N	532.641	1.465	5	40	KDBB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	20490965	ADLLYBZQVAJGEY-UHFFFAOYSA-N	512.566	1.793	5	40	KDBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	13538269	XRCMATIAAODPHY-FTRWYGJKSA-N	527.534	1.135	5	40	KDBB	
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)C2=O)cc1	604406224	ZJTVUUROEFLELB-HBFSDRIKSA-N	523.546	1.654	5	40	KDBB	biogenic
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	224257268	FNURDWWZNZUFBN-FQEVSTJZSA-N	542.636	1.893	5	40	KDBB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)c([N+](=O)[O-])c1	40457473	LKAQSZHLGCRHNQ-UHFFFAOYSA-N	517.564	1.882	5	40	KDBB	
CCOc1ccn([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n1	4823999	JMGIWRNMXXUNGR-QZUCXDRTSA-N	593.502	1.263	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](C)Cn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	226594290	KMNKNWDZJLEEIQ-MWIPSJNNSA-N	525.594	1.118	5	40	KDBB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCC(=O)N3CCOCC3)C2=O)o1	409402558	WRQFYIKVCJHPIV-BOPFTXTBSA-N	514.447	1.305	5	40	KDBB	
Cc1ccc(-[n+]2nc(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)nn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	73096152	QWHBWUQMZPRQFO-UHFFFAOYSA-O	563.506	1.829	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	9431539	UKUJRDHWNBDZFT-JHQDUNDWSA-N	511.567	1.043	5	40	KDBB	
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOC[C@@H]43)C2=O)cc1	98007013	ZJSWTKQQOXBXFG-ATIYNZHBSA-N	537.529	1.471	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	22835486	UKUJRDHWNBDZFT-AKNJWJSBSA-N	511.567	1.043	5	40	KDBB	
COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	20084002	IZIZVISCMMFOEH-QHCPKHFHSA-N	520.550	1.989	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	224484563	KAZJBFVEPLFIRA-SFHVURJKSA-N	570.646	1.274	5	40	KDBB	
CCOc1ccn([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n1	4824004	JMGIWRNMXXUNGR-LCNLMQJVSA-N	593.502	1.263	5	40	KDBB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccc([N+](=O)[O-])cc1	409078543	IPIWSYWGYXVJCN-VLOXRPPESA-N	533.566	1.897	5	40	KDBB	
COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(N)n(Cc2ccccc2)c1=O	103093399	QPKRHSZONPUARY-UHFFFAOYSA-N	593.593	1.998	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)[C@H](O)c1ccc([N+](=O)[O-])cc1	150446525	BOTLGZKQIQFKHZ-FIRIVFDPSA-N	746.817	1.942	5	40	KDBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)[C@H]2SC1	101571636	JDPMBLLMHLTVDR-XMSQKQJNSA-N	531.499	1.991	5	40	KDBB	
NS(=O)(=O)c1ccc(NC2=C[C@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1	100879595	JDAGQSBEKGIRTM-OAQYLSRUSA-N	529.556	1.974	5	40	KDBB	
COc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c([N+](=O)[O-])c1	12541211	PZHXDEYBLKBZKO-NRFANRHFSA-N	523.520	1.859	5	40	KDBB	
COC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	150341001	RKRQEUOOFWPOJI-ZEQRLZLVSA-N	671.712	1.219	5	40	KDBB	
CCOC(=O)C1=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1	1899590	SOHBWBSGQTZOSC-FSEPTYSPSA-N	552.521	1.367	5	40	KDBB	
Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c(=O)n(-c2ccccc2)n1C	13115153	GGAHXCHTFHDRIO-UHFFFAOYSA-N	514.564	1.338	5	40	KDBB	
Cn1cnnc1Sc1ccc(C(=O)OCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1[N+](=O)[O-]	103086453	OXLJHMRDLMOKQA-QFIPXVFZSA-N	525.503	1.530	5	40	KDBB	
Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(-c2ccccc2)n1C	12569573	FQFYROYJZQITFJ-UHFFFAOYSA-N	514.564	1.338	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	260888226	KAZJBFVEPLFIRA-GOSISDBHSA-N	570.646	1.274	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	224259655	QCSGOVMFLVISIS-UHFFFAOYSA-N	542.636	1.895	5	40	KDBB	
COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](C)O	13129141	WTDPGWHGCVWUOB-PEBXRYMYSA-N	517.516	1.966	5	40	KDBB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)N4CCOCC4)c([N+](=O)[O-])c3)C2=O)o1	409400602	PVFRRHISYFVDCZ-SXGWCWSVSA-N	544.473	1.314	5	40	KDBB	
CSCC[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)NCC(C)C	8687898	KEYCTCPZQYPVRK-GOSISDBHSA-N	532.641	1.465	5	40	KDBB	
O=C(NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	12071922	LEHHGRJUSKEUFQ-QGZVFWFLSA-N	519.493	1.858	5	40	KDBB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1OC	408654559	KGKSNJNSLMSUCB-OAHLLOKOSA-N	500.464	1.596	5	40	KDBB	
COC(=O)CSc1nnc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1	222817799	TUTHEUPOZIJKGP-UHFFFAOYSA-N	519.583	1.905	5	40	KDBB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3)CC2)cc1[N+](=O)[O-]	102873262	KHUPYPMDXIMXHR-UHFFFAOYSA-N	524.577	1.290	5	40	KDBB	
CSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)NCc1ccco1	103131080	VCGLAKAENSUJHZ-IBGZPJMESA-N	556.619	1.602	5	40	KDBB	
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)C2=O)cc1OC	604405579	QZAZFSOVUULJDW-SQNIBIBYSA-N	539.545	1.620	5	40	KDBB	biogenic
O=C(c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)N1CCOCC1)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCOCC1	195812610	YPGXDWHCJULMPZ-UHFFFAOYSA-N	718.556	1.732	5	40	KDBB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	215958152	BLEKIEDNDFKVNK-UHFFFAOYSA-N	542.592	1.801	5	40	KDBB	
CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O	4097946	PONPPNYZKHNPKZ-RYBWXQSLSA-N	640.594	1.370	5	40	KDBB	biogenic,in-vitro
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O	224304847	JHDIQUFRZRTBIU-UHFFFAOYSA-N	540.620	1.649	5	40	KDBB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C(=S)NCc2ccccc2)CC1	12551773	DDPLWJWOLJPRHM-UHFFFAOYSA-N	505.622	1.812	5	40	KDBB	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)cc21	1505840651	LDODXPUBYVBDRD-UHFFFAOYSA-N	510.916	1.858	5	40	KDBB	
CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	97982460	AUSMGRVSJHFHPH-UHFFFAOYSA-N	536.545	1.885	5	40	KDBB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	224486908	JZFCCBHEMUVGEW-JOCHJYFZSA-N	570.646	1.356	5	40	KDBB	
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3C[C@H](CNS(N)(=O)=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12	1307325748	NFGMWAKGHQALBE-BHWJYSJWSA-N	734.766	1.921	5	40	KDBB	
CCOC(=O)[C@H](Cc1cc([N+](=O)[O-])ccc1OC)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1	8995980	WNOUGJRLOYLFFR-SFHVURJKSA-N	522.536	1.260	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	97945948	NVELSXNLMYTSRG-PIKFKHJASA-N	539.621	1.427	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1	102662778	CRLPJTWAZVSIKV-WQJNHMDYSA-N	552.521	1.367	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)[C@H]3SC2)s1	97945387	VORYQWIADWNBDY-BLLLJJGKSA-N	525.594	1.099	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccc([N+](=O)[O-])c3)c2=O)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	1828421	KDMOAKDWMIXBCI-PNDHZVEESA-N	552.521	1.367	5	40	KDBB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc([N+](=O)[O-])c1	224293912	HNRXRDMUWNCMMP-UHFFFAOYSA-N	526.593	1.341	5	40	KDBB	
Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-]	103086434	PSNRGMZJPCVQTD-UHFFFAOYSA-N	562.586	1.691	5	40	KDBB	
COc1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c([N+](=O)[O-])cc1OC	32911100	RHYOOMLMXRFMLJ-UHFFFAOYSA-N	521.548	1.919	5	40	KDBB	
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@@H]3C[C@H](CNS(N)(=O)=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@@H](C)[C@@H]12	1307325749	NFGMWAKGHQALBE-LFLCGEOKSA-N	734.766	1.921	5	40	KDBB	
COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c1	12541862	WZAQDMWZGTVCHV-UHFFFAOYSA-N	502.299	1.826	5	40	KDBB	
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O	102931616	BEYMHUBDEKUPKZ-UHFFFAOYSA-N	558.525	1.836	5	40	KDBB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1	408652217	FWVZTFYXEMOZJD-MRXNPFEDSA-N	512.475	1.837	5	40	KDBB	
CCOc1ccn([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n1	4824008	JMGIWRNMXXUNGR-LKZJFHPWSA-N	593.502	1.263	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)OCC)[C@H]1c1ccc([N+](=O)[O-])cc1	102662797	UWMBPUANEZROLM-LJLZWOEMSA-N	566.548	1.757	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)CC2)cc1	10288830	LNRMREIUUXTEJU-UHFFFAOYSA-N	510.594	1.511	5	40	KDBB	
CC(=O)N[C@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	4018305	LKCUHQAOSYXGTB-IWWXRALLSA-N	716.792	1.876	5	40	KDBB	
N=C(N)NCCC[C@H](NC(=O)[C@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	103665765	YDMBNDUHUNWWRP-XPWALMASSA-N	552.636	1.232	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O	224374633	QXEHEQPWFAROCJ-UHFFFAOYSA-N	570.646	1.739	5	40	KDBB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	96022420	GDOTZWWXENAVIP-UHFFFAOYSA-N	602.600	1.003	5	40	KDBB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	223441345	MKSULCQIBFCTGT-LJQANCHMSA-N	522.580	1.931	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O	408623091	CUNAPUJXGFLSGY-INIZCTEOSA-N	506.537	1.917	5	40	KDBB	
Cc1c(NS(=O)(=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	13138582	XTDGJMJDMDYFDV-UHFFFAOYSA-N	516.580	1.938	5	40	KDBB	
O=[N+]([O-])c1ccc2nc(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)sc2c1	8438251	QLJHMPJJLBLOJT-UHFFFAOYSA-N	513.584	1.389	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCCn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	33356818	JDMQPFWSLVWFGR-CZUORRHYSA-N	525.594	1.262	5	40	KDBB	
COc1cc(NC(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-]	95568655	NDRUAGMGZINYJG-KSSFIOAISA-N	527.939	1.871	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)n4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	97945402	RGBINAFNKOQPPJ-JVAXNHSRSA-N	525.594	1.352	5	40	KDBB	
O=C(COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1	103128834	GXROYRWGLLOXOI-CXAGYDPISA-N	528.883	1.462	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)NC(=S)N(C)C4=O)[C@@H]3C2)cc1	100218416	GAHYAZWJNGCKCR-WMZHIEFXSA-N	529.600	1.198	5	40	KDBB	
Cc1c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-]	224252308	WPTWTUNHBUAMLZ-UHFFFAOYSA-N	514.582	1.115	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)NC(=O)N(C)C4=O)[C@H]3C2)cc1	14943759	NKQWHYLOZUZCQL-AUSIDOKSSA-N	513.532	1.033	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@]4(C(=O)NC(=O)N(C)C4=O)[C@H]3C2)cc1	14943758	NKQWHYLOZUZCQL-XXBNENTESA-N	513.532	1.033	5	40	KDBB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)C2=O)cc1	32991129	YBSMZZXOQRACIZ-QHCPKHFHSA-N	515.548	1.203	5	40	KDBB	
NC(=O)CC[C@@H](NC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCc1ccc([N+](=O)[O-])cc1	102109852	VSJAQJVIDDWEDB-MJGOQNOKSA-N	544.477	1.874	5	40	KDBB	
CSCC[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)NCc1ccco1	103131083	VCGLAKAENSUJHZ-LJQANCHMSA-N	556.619	1.602	5	40	KDBB	
Cc1ccc(C(=O)N[C@H](COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1	150451411	GEYMROPUVJTTOM-MVSFAKPFSA-N	746.817	1.942	5	40	KDBB	
O=C(OCCN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O)c1ccc([N+](=O)[O-])cc1	4775738	WXAJRJWVCMSQTC-UHFFFAOYSA-N	513.419	1.400	5	40	KDBB	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788452	XYZOMPCEZFRTOR-OALUTQOASA-N	564.644	1.337	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)Cn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	102658212	KMNKNWDZJLEEIQ-JIYNIHLBSA-N	525.594	1.118	5	40	KDBB	
COC(=O)c1c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)sc2c1CCN(C)C2	408605661	JTNRNYOQBQSFJR-UHFFFAOYSA-N	512.566	1.844	5	40	KDBB	
COc1nn([C@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)cc1[N+](=O)[O-]	97946072	MVYZRPJQMGMLRD-VRSPKCAYSA-N	541.593	1.052	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O	60028759	RCYOWTHOTKDYGU-UHFFFAOYSA-N	536.548	1.599	5	40	KDBB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	4823517	DLXOWGSBNBQMMR-GYMHBEKWSA-N	588.490	1.030	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4nc([N+](=O)[O-])cc4C)[C@@H]3SC2)s1	102658220	RGBINAFNKOQPPJ-WLTZMBQTSA-N	525.594	1.352	5	40	KDBB	
Cc1ccc(NC(=O)[C@@H](C)OC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1S(=O)(=O)N1CCOCC1	12542002	VFTIGEKNVQKFOH-MRXNPFEDSA-N	509.541	1.308	5	40	KDBB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1	224259495	IJFOUFYZJMVDQH-UHFFFAOYSA-N	528.609	1.587	5	40	KDBB	
CO[C@H]1[C@H](O)[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O	67902490	PONPPNYZKHNPKZ-BAHCCNBTSA-N	640.594	1.370	5	40	KDBB	biogenic,in-vitro
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	19973252	GIDBJTCAWYNXFH-HSZRJFAPSA-N	520.550	1.989	5	40	KDBB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@](C)(c4ccc([N+](=O)[O-])cc4)C3=O)CC2)c1	102851443	PZYHSNAZFNLMSL-XMMPIXPASA-N	543.558	1.098	5	40	KDBB	
O=[N+]([O-])c1c(O)nc(O)nc1/C=C/c1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	409386870	HBZVBRZJBOYLST-ZZXKWVIFSA-N	524.494	1.617	5	40	KDBB	
O=C1CCC([N+](=O)[O-])([N+](=O)[O-])CN1CCCCCCCCCCN1CC([N+](=O)[O-])([N+](=O)[O-])CCC1=O	33355089	NVZWWTFDJHUPOB-UHFFFAOYSA-N	516.508	1.851	5	40	KDBB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)c1	408656615	NNFWZVSKFALWHB-ZDUSSCGKSA-N	516.463	1.296	5	40	KDBB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1	224488219	RIYITIFKQDWSBO-UHFFFAOYSA-N	570.646	1.357	5	40	KDBB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O	150439587	ZDPBIYQIWKMCQV-IWJFWYCHSA-N	863.922	1.092	5	40	KDBB	
NS(=O)(=O)c1cc2c(cc1Cl)N=CN(S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)S2(=O)=O	59608928	NLDZIVVZRNCHBN-UHFFFAOYSA-N	515.334	1.602	5	40	KDBB	
Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	12585890	TUFZRANEPBBTKS-UHFFFAOYSA-N	515.464	1.546	5	40	KDBB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1	408654112	JNWMYUWURQIURP-KRWDZBQOSA-N	512.475	1.837	5	40	KDBB	
CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1	103083179	GEFJJFMQVFOHAH-QGZVFWFLSA-N	525.561	1.948	5	40	KDBB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CNC(=O)c2cc(Cl)cc([N+](=O)[O-])c2)c1	12659917	RCXDAQBNKYUAOO-UHFFFAOYSA-N	507.839	1.733	5	40	KDBB	
Cc1ccc(C2=NN(C(=O)COC(=O)CNS(=O)(=O)c3ccc(N)c([N+](=O)[O-])c3)[C@@H](c3ccco3)C2)o1	97982544	UKMZGISDRXHTGI-GOSISDBHSA-N	531.503	1.871	5	40	KDBB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	224487100	FVCXWBJDHFVAOB-NRFANRHFSA-N	600.672	1.364	5	40	KDBB	
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788448	XZGCJQOGNCUSAN-MQQADFIWSA-N	566.615	1.281	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccc([N+](=O)[O-])c3)c2=O)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1	1828423	KDMOAKDWMIXBCI-UWKDKTGGSA-N	552.521	1.367	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)NC(=O)N(C)C4=O)[C@@H]3C2)cc1	12461832	NKQWHYLOZUZCQL-WMZHIEFXSA-N	513.532	1.033	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)Cn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	97945391	KMNKNWDZJLEEIQ-FUEZOXIYSA-N	525.594	1.118	5	40	KDBB	
COCCN1C(=O)[C@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@H]2C1=O	103511747	WJRKAMGUGUWGSG-YXFNAXCISA-N	500.895	1.349	5	40	KDBB	
O=C(COC(=O)CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)NC(=O)NC1CCCCC1	103123475	MMHYVLGHZDLWPX-UHFFFAOYSA-N	537.551	1.780	5	40	KDBB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	224332938	AOXLSOHBKGLTSH-QGZVFWFLSA-N	540.620	1.729	5	40	KDBB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)c1	408664237	YWCKZEFOSHCYRR-CQSZACIVSA-N	516.463	1.296	5	40	KDBB	
CCN(CC)C(=O)CNC(=O)c1c2nc3c(C(=O)NCC(=O)N(CC)CC)ccc(C)c3oc-2c(C)c(=O)c1N	5081339	HBAIHXNIUGYIDR-UHFFFAOYSA-N	552.632	1.688	5	40	KDBB	
O=C(NCCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	102118877	NOTZNKMJRHKVDH-UHFFFAOYSA-N	517.411	1.507	5	40	KDBB	
CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@@H](C)[C@@H](O)[C@H]2O)[C@@H]1O	4293354	PONPPNYZKHNPKZ-JYSGIKGPSA-N	640.594	1.370	5	40	KDBB	in-vitro
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)[C@@H]3SC2)s1	97945390	VORYQWIADWNBDY-WBMJQRKESA-N	525.594	1.099	5	40	KDBB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	222805293	ONTSCFFIGOWRTG-HNNXBMFYSA-N	508.553	1.541	5	40	KDBB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O	150439582	ZDPBIYQIWKMCQV-ZCZYJQJFSA-N	863.922	1.092	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@H](C)O	3295083	DDWPOUJUTDJNMU-VOJFVSQTSA-N	501.901	1.466	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)S(C)(=O)=O	113632828	HAEQYHMNASFLSI-UHFFFAOYSA-N	526.593	1.211	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](C)n4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	97945401	RGBINAFNKOQPPJ-FUEZOXIYSA-N	525.594	1.352	5	40	KDBB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)cc1	101008105	DWLDTBKSVFXTPK-UHFFFAOYSA-N	525.547	1.230	5	40	KDBB	
COc1ccc(CCNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)cc1OC	13165291	CGVYXPJFOIYQJN-UHFFFAOYSA-N	502.509	1.802	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	224488359	NSMMGTLZXPCASW-UHFFFAOYSA-N	584.673	1.666	5	40	KDBB	
COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCN3CCOCC3)c2=N)cc1	13770684	BATKILWDNUEFJK-UHFFFAOYSA-N	502.575	1.442	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	9431544	UKUJRDHWNBDZFT-QRPAFPMESA-N	511.567	1.043	5	40	KDBB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1	138963860	AIRHPYLQHWDVDV-GFCCVEGCSA-N	501.408	1.187	5	40	KDBB	
COc1ccc(CN2C(=O)N[C@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)C2=O)cc1OC	1615243818	QZAZFSOVUULJDW-FGTMMUONSA-N	539.545	1.620	5	40	KDBB	biogenic
COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21	20572243	WJRKAMGUGUWGSG-RRFSAMJTSA-N	500.895	1.349	5	40	KDBB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc([N+](=O)[O-])cc4)C3=O)CC2)c1	102851446	PZYHSNAZFNLMSL-DEOSSOPVSA-N	543.558	1.098	5	40	KDBB	
C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O	14093615	JWOAXVFKQFYNJJ-QFIPXVFZSA-N	519.511	1.034	5	40	KDBB	
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-n1nc(-c2ccccc2)n[n+]1-c1cc(S(=O)(=O)O)c([N+](=O)[O-])cc1OC	5766649	XFBUZFFSZFJSTK-UHFFFAOYSA-O	609.531	1.538	5	40	KDBB	
CC(C)CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12866641	GUBFRXBBALUSSX-UHFFFAOYSA-N	501.521	1.983	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])c(C)n4)[C@H]3SC2)s1	97945410	OWQNYZUPOBFFRE-JVAXNHSRSA-N	525.594	1.352	5	40	KDBB	
O=[N+]([O-])c1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3ccc([N+](=O)[O-])cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1	575421310	ONWRPVOEIJFKBK-MYGLTJDJSA-N	536.588	1.152	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O	408623094	CUNAPUJXGFLSGY-MRXNPFEDSA-N	506.537	1.917	5	40	KDBB	
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	20533648	WRQBKAJTNJYHIA-OAQYLSRUSA-N	507.503	1.607	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccc([N+](=O)[O-])c3)c2=O)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1	1864869	NEMROETYZCNIPI-OVCORXIESA-N	566.548	1.757	5	40	KDBB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1	16321356	QCVLOWBQWXHBLI-UHFFFAOYSA-N	517.564	1.537	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	97945403	LIRXXRKOWBVBIO-XJKSGUPXSA-N	525.594	1.181	5	40	KDBB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	20450739	OXPBCJMLLVVZDU-UHFFFAOYSA-N	500.555	1.695	5	40	KDBB	
O=C(C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12	10257110	KNGLQINQIUKAHD-UHFFFAOYSA-N	505.531	1.940	5	40	KDBB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	224257182	BQZJMTWQDRHJRB-HXUWFJFHSA-N	528.609	1.585	5	40	KDBB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c3)C2=O)o1	409403112	YSDRCIDXQAFETN-XGICHPGQSA-N	523.252	1.694	5	40	KDBB	
O=C(Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	100127055	NKDXVHGJEHYZHY-UHFFFAOYSA-N	510.244	1.713	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)[C@@H]3SC2)s1	97945389	VORYQWIADWNBDY-LRDDRELGSA-N	525.594	1.099	5	40	KDBB	
COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c(N)n(Cc2ccccc2)c1=O	103093338	AIXTUCSELAMKAP-GOSISDBHSA-N	593.593	1.998	5	40	KDBB	
CCOC(=O)C1=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1	102970305	SOHBWBSGQTZOSC-XCMFGDQWSA-N	552.521	1.367	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4ncc([N+](=O)[O-])c4C)[C@@H]3SC2)s1	97945397	IPGPRUWPDGIQSK-BBRMVZONSA-N	525.594	1.181	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4CC4(C(=O)N(C)C(=O)N(C)C4=O)[C@@H]3C2)cc1	98009044	YNPMPUPICATNPH-FQEVSTJZSA-N	527.559	1.376	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)Cn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	97945393	KMNKNWDZJLEEIQ-YYDSMBMDSA-N	525.594	1.118	5	40	KDBB	
Cc1ccc(C(=O)COC(=O)Cn2c(=O)c3cc4c(=O)n(CC(=O)OCC(=O)c5ccc(C)c([N+](=O)[O-])c5)c(=O)c4cc3c2=O)cc1[N+](=O)[O-]	150409826	GDIJDRCFNSPNQW-UHFFFAOYSA-N	686.542	1.198	5	40	KDBB	
COc1ccc([N+](=O)[O-])c(-n2c(=O)c3cc4c(=O)n(-c5cc(OC)ccc5[N+](=O)[O-])c(=O)c4cc3c2=O)c1	3143269	WNBIVNRCJKGNMD-UHFFFAOYSA-N	518.394	1.724	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@H]3SC2)s1	102549653	IFGIHANSBCIOLI-BLLLJJGKSA-N	538.545	1.807	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O	60028319	ZKRRKPNOGJUJGH-UHFFFAOYSA-N	520.549	1.899	5	40	KDBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1	20801186	SABDGXRTNZNQIU-YADHBBJMSA-N	509.519	1.848	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O	3295090	DDWPOUJUTDJNMU-ADLMAVQZSA-N	501.901	1.466	5	40	KDBB	
COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)cc1[N+](=O)[O-]	16043557	GUPAJVQBOIDNMJ-UHFFFAOYSA-N	506.537	1.628	5	40	KDBB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C2=O)cc1	32992580	PRLXVLKAOPSNKL-QHCPKHFHSA-N	515.548	1.203	5	40	KDBB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	224486852	JZFCCBHEMUVGEW-QFIPXVFZSA-N	570.646	1.356	5	40	KDBB	
Cc1ccc(C(=O)N[C@@H](COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1	150451399	GEYMROPUVJTTOM-QCENPCRXSA-N	746.817	1.942	5	40	KDBB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	224032121	RIYHUQXSUDNNMM-MRXNPFEDSA-N	522.580	1.931	5	40	KDBB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc([N+](=O)[O-])c1	20107978	WYGOVZNYLKAIMV-UHFFFAOYSA-N	506.522	1.590	5	40	KDBB	
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788481	JMMXHKRVUISFHK-USNOLKROSA-N	590.634	1.074	5	40	KDBB	
O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	103018277	GNFCUGMIVCVIKY-LJQANCHMSA-N	546.602	1.788	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCCn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	33356812	JDMQPFWSLVWFGR-BBRMVZONSA-N	525.594	1.262	5	40	KDBB	
CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	225589664	QNHJBJQEXQJOFV-NSHDSACASA-N	519.583	1.903	5	40	KDBB	
CC(=O)OC[C@@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5339546	NYFFWBCKCKTTIJ-ZDNSCYFHSA-N	530.464	1.678	5	40	KDBB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-]	12542469	RBSPRZBWRSAJCR-FQEVSTJZSA-N	511.484	1.990	5	40	KDBB	
C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O	14086215	AFYPPHYBBRXOGL-JOCHJYFZSA-N	517.520	1.021	5	40	KDBB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	223990142	GRVHOAOXZNUWDP-MRXNPFEDSA-N	522.580	1.931	5	40	KDBB	
N=C(N)NCCC[C@H](NC(=O)[C@H]1CCCCN1/C([O])=C(/N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	1560405232	YFHRQEMRWJMHKP-XZOQPEGZSA-N	551.628	1.937	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O	224297379	AWPDPQMEYNZFOV-UHFFFAOYSA-N	556.619	1.349	5	40	KDBB	
O[C@H](CN1CC[N+]2(CC1)CC[N+]1(CCN(C[C@H](O)CN3CC[C@H](c4ccccc4)C3)CC1)CC2)CN1CC[C@H](c2ccccc2)C1	102924666	HDGVYPUOIFIRRD-IZBQCXFTSA-N	632.938	1.966	5	40	KDBB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	224074613	SMIKQFDJLQFEEL-QGZVFWFLSA-N	506.581	1.965	5	40	KDBB	
CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@@H](C)[C@@H](O)[C@H]2O)[C@@H]1O	4293353	PONPPNYZKHNPKZ-MDVZMPMJSA-N	640.594	1.370	5	40	KDBB	in-vitro
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@H]3SC2)s1	102549645	IFGIHANSBCIOLI-MLGOLLRUSA-N	538.545	1.807	5	40	KDBB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C2=O)cc1	32992578	PRLXVLKAOPSNKL-HSZRJFAPSA-N	515.548	1.203	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O	3295086	DDWPOUJUTDJNMU-ZMZPIMSZSA-N	501.901	1.466	5	40	KDBB	
CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N1CCN(C(C)=O)CC1	12984641	BIHSCOCNIZCBPH-KRWDZBQOSA-N	500.961	1.334	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])c(C)n4)[C@H]3SC2)s1	97945407	OWQNYZUPOBFFRE-YYDSMBMDSA-N	525.594	1.352	5	40	KDBB	
COCCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)sc(C(N)=O)c1C	103086469	LDPAMFKCTRHLLW-UHFFFAOYSA-N	578.585	1.942	5	40	KDBB	
O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	13524673	OYHQHGBTXVJFQL-RDJZCZTQSA-N	509.449	1.237	5	40	KDBB	
Cn1c(=O)c2c(Sc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])nc(C(C)(C)C)nc2n(C)c1=O	102918988	ZUXGIQLBXDAXNV-UHFFFAOYSA-N	550.619	1.405	5	40	KDBB	
CCCCN(C(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1c(N)n(CCC)c(=O)[nH]c1=O	103086449	WLXCNNHANSSTHC-UHFFFAOYSA-N	560.593	1.707	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccc([N+](=O)[O-])c3)c2=O)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1	1864866	NEMROETYZCNIPI-XLXASQRYSA-N	566.548	1.757	5	40	KDBB	
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	19973251	GIDBJTCAWYNXFH-QHCPKHFHSA-N	520.550	1.989	5	40	KDBB	
CCOC(=O)[C@@H](Cc1cc([N+](=O)[O-])ccc1OC)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1	8965140	WNOUGJRLOYLFFR-GOSISDBHSA-N	522.536	1.260	5	40	KDBB	
COc1nn([C@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)cc1[N+](=O)[O-]	97946074	MVYZRPJQMGMLRD-ISOUQZKMSA-N	541.593	1.052	5	40	KDBB	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)cc1[N+](=O)[O-]	97981603	IESAHTPEORYCHQ-UHFFFAOYSA-N	544.590	1.346	5	40	KDBB	
COCCN1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@H]2C1=O	103511750	WJRKAMGUGUWGSG-ABHRDEGNSA-N	500.895	1.349	5	40	KDBB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1	12619639	MFFPODNHYWQRNB-UHFFFAOYSA-N	501.448	1.800	5	40	KDBB	
CCOC(=O)C1=C(COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)NC(=O)N[C@H]1c1ccco1	24013779	CASNXDKFCVLZLF-IBGZPJMESA-N	512.431	1.588	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@@H]3SC2)s1	33356822	NVELSXNLMYTSRG-TVSBWXCESA-N	539.621	1.427	5	40	KDBB	
CCOC(=O)Cn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(S(N)(=O)=O)ccc21	100877701	YWLYAEHXDIUSEA-ZZEZOPTASA-N	509.478	1.471	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@@H]3SC2)s1	33356824	NVELSXNLMYTSRG-CDFOONMJSA-N	539.621	1.427	5	40	KDBB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	224074663	SMIKQFDJLQFEEL-KRWDZBQOSA-N	506.581	1.965	5	40	KDBB	
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccc5c(c4)OCO5)c(=N)n(CCCN4CCOCC4)c3nc12	2414845	NNTZYMAJQMRNJV-UHFFFAOYSA-N	530.585	1.818	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	102656639	UKUJRDHWNBDZFT-JFXJWUOYSA-N	511.567	1.043	5	40	KDBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1	20675027	UHCAQDWQBMGJFN-YADHBBJMSA-N	509.519	1.848	5	40	KDBB	
Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(C)c1=O	3297296	CPRCSVAGZHXCAY-UHFFFAOYSA-N	500.851	1.499	5	40	KDBB	
COc1nn([C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)cc1[N+](=O)[O-]	97946075	MVYZRPJQMGMLRD-CFEGQOMGSA-N	541.593	1.052	5	40	KDBB	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	150340898	CGGHMGOAVQFUNZ-FIXSFTCYSA-N	663.777	1.478	5	40	KDBB	
Cc1ccc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1S(=O)(=O)N1CCOCC1	13527809	FWKDGRNWZNNWBP-UHFFFAOYSA-N	502.505	1.549	5	40	KDBB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(C)(=O)=O)cc2)n1	139674536	UCOKCMNLYRIMML-UHFFFAOYSA-N	520.549	1.899	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	12599485	KNNYDWFEUQQNSY-AWEZNQCLSA-N	523.520	1.817	5	40	KDBB	
Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(=O)N4CCOCC4)cc3[N+](=O)[O-])CC1)n(C)c(=O)n2C	98009025	FQHUYDMFDATJKX-UHFFFAOYSA-N	558.617	1.077	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)S(C)(=O)=O	60060451	KBORYCODRLUKOA-UHFFFAOYSA-N	550.575	1.907	5	40	KDBB	
Cc1nc(Nc2ccc(S(=O)(=O)CCO)cc2)nc(Nc2ccc(S(=O)(=O)CCO)cc2)c1[N+](=O)[O-]	97953087	MRIRIECGCUAVHO-UHFFFAOYSA-N	537.576	1.712	5	40	KDBB	
C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1=O	96021379	BEDMCGYVNBMTKS-QFIPXVFZSA-N	537.501	1.173	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Sc4nnnn4C)c([N+](=O)[O-])c3)CC2)cc1	103061533	VGNGCSQYKJHKIW-UHFFFAOYSA-N	561.602	1.268	5	40	KDBB	
CCOC(=O)[C@H](Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1	6547769	FPZZBIRUHAZKFV-KRWDZBQOSA-N	522.536	1.260	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1	102662775	CRLPJTWAZVSIKV-XCMFGDQWSA-N	552.521	1.367	5	40	KDBB	
CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5339542	NYFFWBCKCKTTIJ-HTDHLNIYSA-N	530.464	1.678	5	40	KDBB	
O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1	195528966	GXROYRWGLLOXOI-DYVFJYSZSA-N	528.883	1.462	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])c(C)n4)[C@H]3SC2)s1	97945409	OWQNYZUPOBFFRE-FUEZOXIYSA-N	525.594	1.352	5	40	KDBB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1	24750948	UUZWRGATSHZSNP-UHFFFAOYSA-N	501.539	1.824	5	40	KDBB	
CN(C)C(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	96022000	NOXSOHDSNCXQRY-JOCHJYFZSA-N	559.601	1.752	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc([N+](=O)[O-])ccc3Sc3nnnn3C)CC2)cc1	103061440	JESRZGZUHXCXMB-UHFFFAOYSA-N	561.602	1.268	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3[N+](=O)[O-])c2=O)=C(C(=O)OCC)[C@@H]1c1ccccc1[N+](=O)[O-]	101473458	DBUJRHWFWYWKGZ-CWDSQJGSSA-N	566.548	1.757	5	40	KDBB	
Cn1cnnc1Sc1ccc(C(=O)OCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1[N+](=O)[O-]	103086458	OXLJHMRDLMOKQA-JOCHJYFZSA-N	525.503	1.530	5	40	KDBB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1=O	138774803	VXEQDMHKUJIJLW-AWEZNQCLSA-N	500.464	1.596	5	40	KDBB	
Cc1c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-]	224331254	DANINWGROMVUDQ-UHFFFAOYSA-N	540.620	1.649	5	40	KDBB	
C[C@@H]1C(S[C@@H]2C[C@H](CNS(N)(=O)=O)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)C2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]([C@H](C)O)[C@@H]12	1307325751	NFGMWAKGHQALBE-WKSKVPDUSA-N	734.766	1.921	5	40	KDBB	
N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1	2424345	WAMRKZIFRYTXME-UHFFFAOYSA-N	516.558	1.510	5	40	KDBB	
CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12602694	SFGZQNYHIQPQTN-UHFFFAOYSA-N	522.518	1.495	5	40	KDBB	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	85573902	XHKDLQZINZYZQD-QIBSBUDHSA-N	652.705	1.762	5	40	KDBB	
C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1=O	96021380	BEDMCGYVNBMTKS-JOCHJYFZSA-N	537.501	1.173	5	40	KDBB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)c1	138901630	YKTWEWFOLSBSSF-OAHLLOKOSA-N	500.464	1.596	5	40	KDBB	
O=C(OCn1nnc2ccccc2c1=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1	12622123	DKBJTLCMXBJPJH-UHFFFAOYSA-N	507.912	1.955	5	40	KDBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1	20675024	UHCAQDWQBMGJFN-FCHUYYIVSA-N	509.519	1.848	5	40	KDBB	
COc1cc(NC(=O)COC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-]	95568656	NDRUAGMGZINYJG-KBXCAEBGSA-N	527.939	1.871	5	40	KDBB	
CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)C1=O	103135038	WJSSUEQUJGVNQZ-UHFFFAOYSA-N	522.106	1.932	5	40	KDBB	
COCCN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc21	247902979	WJRKAMGUGUWGSG-YULQKLFDSA-N	500.895	1.349	5	40	KDBB	
Cc1ccc(NC(=O)[C@H](C)OC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1S(=O)(=O)N1CCOCC1	12542003	VFTIGEKNVQKFOH-INIZCTEOSA-N	509.541	1.308	5	40	KDBB	
O=[N+]([O-])c1ccc(CN2[C@@H]3CS(=O)(=O)C[C@H]3N(Cc3ccc([N+](=O)[O-])cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	575421319	ONWRPVOEIJFKBK-YSFYHYPLSA-N	536.588	1.152	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])c(C)n4)[C@H]3SC2)s1	97945408	OWQNYZUPOBFFRE-JIYNIHLBSA-N	525.594	1.352	5	40	KDBB	
CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1Cl	103066986	GEHPIOOJNNEXRM-UHFFFAOYSA-N	538.922	1.667	5	40	KDBB	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1nc2ccc(C)cc2s1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	5316149	ZPANCGBVKLBYRS-OAHLLOKOSA-N	509.456	1.783	5	40	KDBB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	12521995	GWDXAPSEPJLBKM-UHFFFAOYSA-N	506.537	1.713	5	40	KDBB	
CCOC(=O)C1=C(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)N(C)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1	100233343	MBSWIAQKLOKUQL-HNNXBMFYSA-N	531.913	1.209	5	40	KDBB	
O=C(O)CN(CC(=O)O)c1cc2c(-c3ccccc3C(=O)O)c3cc(N(CC(=O)O)CC(=O)O)c(=O)cc-3oc2cc1O	104821905	ABSAVGCUJSXOLM-UHFFFAOYSA-N	594.485	1.920	5	40	KDBB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	224257455	UFAMFTLLPXREID-LJQANCHMSA-N	558.635	1.594	5	40	KDBB	
COCCN1C(=O)[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@H]2C1=O	247902983	WJRKAMGUGUWGSG-ZNRYNLAGSA-N	500.895	1.349	5	40	KDBB	
CCOC(=O)C1=C(Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)N(C)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1	100227243	LQCQNSDUTUQFKR-HNNXBMFYSA-N	576.364	1.318	5	40	KDBB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	223398087	OMDXBJNUABCCTN-IBGZPJMESA-N	522.580	1.931	5	40	KDBB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	4823511	DLXOWGSBNBQMMR-ROCBNMIRSA-N	588.490	1.030	5	40	KDBB	
CCOC(=O)C1=C(Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)N(C)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1	100227240	LQCQNSDUTUQFKR-OAHLLOKOSA-N	576.364	1.318	5	40	KDBB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc([N+](=O)[O-])cc1	409078546	IPIWSYWGYXVJCN-WLJFKGHSSA-N	533.566	1.897	5	40	KDBB	
CC(=O)OC[C@@H]1O[C@H](Oc2c(C)cc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5187630	DJBNKOFZICOBFA-OUJGAGHGSA-N	528.423	1.273	5	40	KDBB	
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOC[C@@H]43)C2=O)cc1	98007014	ZJSWTKQQOXBXFG-GJZUVCINSA-N	537.529	1.471	5	40	KDBB	
O=C(CN1C(=O)c2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1	4211680	VZKPVTHKUXJKDM-UHFFFAOYSA-N	632.494	1.681	5	40	KDBB	
CN(C)CCCNS(=O)(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1	13095868	FFZANWWIWPKASH-UHFFFAOYSA-N	505.597	1.876	5	40	KDBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)[C@H]2SC1	101571631	JDPMBLLMHLTVDR-PGRDOPGGSA-N	531.499	1.991	5	40	KDBB	
CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	225589689	QNHJBJQEXQJOFV-LLVKDONJSA-N	519.583	1.903	5	40	KDBB	
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)C2=O)cc1	524730447	JHFBOLWZWNTABW-AOIWGVFYSA-N	509.519	1.264	5	40	KDBB	biogenic
O=C1C[C@H](c2ccc(S(=O)(=O)N3CCN(c4ccc(C(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)cc2)CN1	98008996	USRJCRUZOQQLDH-FQEVSTJZSA-N	543.602	1.182	5	40	KDBB	
COC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	108609846	ZRXBRYKOGADHIN-PMACEKPBSA-N	562.628	1.093	5	40	KDBB	
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)C2=O)cc1OC	604405038	UUHTVOQAQGIMHK-SQNIBIBYSA-N	539.545	1.273	5	40	KDBB	biogenic
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1	20801191	SABDGXRTNZNQIU-VXKWHMMOSA-N	509.519	1.848	5	40	KDBB	
CCn1c(N)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(=O)[nH]c1=O	13027536	CQMNBMRCGOYZOA-UHFFFAOYSA-N	513.429	1.708	5	40	KDBB	
CC(=O)Oc1ccc(C(=O)COC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	409180844	SKWMJHRHCJHEIQ-SFHVURJKSA-N	532.483	1.346	5	40	KDBB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	222851912	AZFIDAINELADHE-OAHLLOKOSA-N	508.553	1.541	5	40	KDBB	
COCCN1C(=O)[C@@H]2[C@@H]([C@H](O)c3ccc(Cl)cc3)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@H]2C1=O	18203841	WJRKAMGUGUWGSG-CPXLJBANSA-N	500.895	1.349	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4ncc([N+](=O)[O-])c4C)[C@@H]3SC2)s1	97945398	IPGPRUWPDGIQSK-CJNGLKHVSA-N	525.594	1.181	5	40	KDBB	
O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	102918273	YKWYDSRATOZTST-UHFFFAOYSA-N	525.337	1.798	5	40	KDBB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4823528	DLXOWGSBNBQMMR-JTSJECBDSA-N	588.490	1.030	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)[C@H]3SC2)s1	97945388	VORYQWIADWNBDY-MLGOLLRUSA-N	525.594	1.099	5	40	KDBB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1	14128801	MECIQKZYTBRSGC-UHFFFAOYSA-N	509.493	1.428	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)[C@@H](O)c1ccc([N+](=O)[O-])cc1	150446535	BOTLGZKQIQFKHZ-JSOSNVBQSA-N	746.817	1.942	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@@H]3SC2)s1	102549649	IFGIHANSBCIOLI-WBMJQRKESA-N	538.545	1.807	5	40	KDBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	85544484	JLUAEFLRDYMVJQ-ZYEMSUIVSA-N	681.747	1.235	5	40	KDBB	
O=c1c2ccc3c4ccc5c(=O)n(CCS(=O)(=O)O)c(=O)c6ccc(c7ccc(c(=O)n1CCS(=O)(=O)O)c2c37)c4c56	101023849	GGPDBTJQWSWHIX-UHFFFAOYSA-N	606.590	1.739	5	40	KDBB	
COc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCN3CCOCC3)c2=N)cc1	2423789	KKSSQIOFYNMMMY-UHFFFAOYSA-N	502.575	1.708	5	40	KDBB	
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-[n+]1nc(C(=O)Nc2ccccc2)nn1-c1ccc([N+](=O)[O-])c(S(=O)(=O)O)c1	195509649	LIVBMPHXTZZVGE-UHFFFAOYSA-O	622.530	1.115	5	40	KDBB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	223484264	YEUCKVLYDXBTTJ-IBGZPJMESA-N	506.581	1.965	5	40	KDBB	
COc1ccc(CCn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4cccc(C)c4nc32)cc1OC	2399193	NOMAIYBMCKWWLJ-UHFFFAOYSA-N	546.628	1.759	5	40	KDBB	
O=C([C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2ncccn2)CC1	36498630	DHFODWQOZKUNPM-FQEVSTJZSA-N	502.487	1.647	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4nc([N+](=O)[O-])cc4C)[C@@H]3SC2)s1	97945406	LIRXXRKOWBVBIO-CJNGLKHVSA-N	525.594	1.181	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@@H]3SC2)s1	102549658	IFGIHANSBCIOLI-LRDDRELGSA-N	538.545	1.807	5	40	KDBB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1	408654113	JNWMYUWURQIURP-QGZVFWFLSA-N	512.475	1.837	5	40	KDBB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	223441293	MKSULCQIBFCTGT-IBGZPJMESA-N	522.580	1.931	5	40	KDBB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1	32992582	YCWPFOVAQJEMKV-UHFFFAOYSA-N	504.565	1.977	5	40	KDBB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788451	RTJWZFGEDJLFNQ-FPXQBCRKSA-N	548.597	1.447	5	40	KDBB	in-vitro
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(C)CC4)c3)CC2)cc1	9554008	OHOFJYIWKPVGLR-UHFFFAOYSA-N	502.597	1.816	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	97945951	NVELSXNLMYTSRG-PHGJCAOCSA-N	539.621	1.427	5	40	KDBB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1	138903201	CHZIDIILYMCAHA-CYBMUJFWSA-N	501.408	1.187	5	40	KDBB	
Cc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1S(=O)(=O)N1CCOCC1	12636320	WWOOQMFDISBQJD-UHFFFAOYSA-N	522.536	1.124	5	40	KDBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc([N+](=O)[O-])cc1	20801178	SABDGXRTNZNQIU-FGZHOGPDSA-N	509.519	1.848	5	40	KDBB	
CCOC(=O)[C@@H](Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1	6547592	FPZZBIRUHAZKFV-QGZVFWFLSA-N	522.536	1.260	5	40	KDBB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	140024771	UHIPYDNGQFUQLK-UHFFFAOYSA-N	530.581	1.703	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1	102662828	KDMOAKDWMIXBCI-ZKTNYTPDSA-N	552.521	1.367	5	40	KDBB	
CCOC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)sc2c1CCC2	103124052	UEHUEPQFOKDPRH-UHFFFAOYSA-N	554.603	1.848	5	40	KDBB	
O=C(NC[C@H]1COc2ccccc2O1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	103018275	GNFCUGMIVCVIKY-IBGZPJMESA-N	546.602	1.788	5	40	KDBB	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(NC(=O)CSc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)cc21	408543544	PUKGNQZCHXMRTK-UHFFFAOYSA-N	551.589	1.703	5	40	KDBB	
COc1ccc(CN2C(=O)N[C@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)C2=O)cc1	1615244443	PCJJYNQGKXNYFP-ZIFCJYIRSA-N	509.519	1.612	5	40	KDBB	biogenic
O=[N+]([O-])c1ccc(S(=O)(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	20534559	OZADCHNIYIKNNH-UHFFFAOYSA-N	509.551	1.366	5	40	KDBB	
COCCN1C(=O)[C@H]2[C@H](C1=O)[C@]1(N[C@H]2[C@H](O)c2ccc(Cl)cc2)C(=O)Nc2ccc([N+](=O)[O-])cc21	247902972	WJRKAMGUGUWGSG-QDVUDXHZSA-N	500.895	1.349	5	40	KDBB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1	103138808	MLGIQDAYXIFIPD-UHFFFAOYSA-N	524.895	1.276	5	40	KDBB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3OCC(N)=O)C2=O)o1	409398630	FFPPFKUCJNFKEN-XGICHPGQSA-N	523.252	1.694	5	40	KDBB	
COc1cc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(C)cc1[N+](=O)[O-]	12564447	DIKLUGMQLSIVMJ-UHFFFAOYSA-N	511.484	1.867	5	40	KDBB	
O=C(CN/N=c1/ccc([N+](=O)[O-])c[nH]1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN/N=c3/ccc([N+](=O)[O-])c[nH]3)cc2)cc1	4803819	HQOQGBZBNWBRCF-UHFFFAOYSA-N	636.607	1.080	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCCn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	33356816	JDMQPFWSLVWFGR-CJNGLKHVSA-N	525.594	1.262	5	40	KDBB	
CCOC(=O)C1=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1	1899588	SOHBWBSGQTZOSC-XUDLPTGHSA-N	552.521	1.367	5	40	KDBB	
COC(=O)CN(CC(=O)OC)c1ccccc1OCCOc1cc([N+](=O)[O-])ccc1N(CC(=O)OC)CC(=O)OC	201352980	SKSQLUXELUIUKW-UHFFFAOYSA-N	577.543	1.357	5	40	KDBB	
COc1ccc(OC)c(CN(CCC[N+]2(C(=O)N3CCOCC3)CCOCC2)C(=O)N2CCOCC2)c1	9164921	OCKIQIMLOQBXIK-UHFFFAOYSA-N	521.635	1.647	5	40	KDBB	
O=c1[nH]n2cc(-c3n[nH]c(-c4cnc5c(Br)c(=O)[nH]n5c4)c3[N+](=O)[O-])cnc2c1Br	3178361	ZXUYYFPIPVTPJS-UHFFFAOYSA-N	537.088	1.849	5	40	KDBB	
Cc1ccc(S(=O)(=O)NCCCC(=O)N2CN3CN(C(=O)CCCNS(=O)(=O)c4ccc(C)cc4)CC([N+](=O)[O-])(C3)C2)cc1	150412087	JHAPATVCMGVCEK-UHFFFAOYSA-N	650.780	1.038	5	40	KDBB	
CCOC(=O)C1=C(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)N(C)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1	100233341	MBSWIAQKLOKUQL-OAHLLOKOSA-N	531.913	1.209	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1	97981486	DBGPFCOAWMHVKC-UHFFFAOYSA-N	528.591	1.646	5	40	KDBB	
COCCN1C(=O)[C@@H]2[C@H]([C@H](O)c3ccc(Cl)cc3)N[C@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@H]2C1=O	247902967	WJRKAMGUGUWGSG-AUQMSGCKSA-N	500.895	1.349	5	40	KDBB	
CCOc1ccn([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n1	4824002	JMGIWRNMXXUNGR-PBZQEHOFSA-N	593.502	1.263	5	40	KDBB	
COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@H](C)O	13129144	WTDPGWHGCVWUOB-RCDICMHDSA-N	517.516	1.966	5	40	KDBB	
Cc1nc(Nc2ccc(S(=O)(=O)CCO)cc2)c([N+](=O)[O-])c(Nc2ccc(S(=O)(=O)CCO)cc2)n1	97953152	FDEQPPSPUBZDSI-UHFFFAOYSA-N	537.576	1.712	5	40	KDBB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	6136258	NJHSPLJKHVUNHM-HSZRJFAPSA-N	534.533	1.710	5	40	KDBB	
O=C(O)CCOCCOCCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	79016548	FMDPKJAIISHYKV-UHFFFAOYSA-N	519.504	1.489	5	40	KDBB	
COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCN3CCOCC3)c2=N)cc1OC	101114117	XUIOPUVPIGLQNO-UHFFFAOYSA-N	546.628	1.759	5	40	KDBB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4823521	DLXOWGSBNBQMMR-UWUVKRECSA-N	588.490	1.030	5	40	KDBB	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1	102059938	JYMCGYKBRPUUDP-ZWOKBUDYSA-N	565.624	1.703	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	97945399	RGBINAFNKOQPPJ-YYDSMBMDSA-N	525.594	1.352	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	10362368	GWIHKXILKOTWQE-UHFFFAOYSA-N	512.566	1.329	5	40	KDBB	
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1	4065529	JYMCGYKBRPUUDP-UWVAXJGDSA-N	565.624	1.703	5	40	KDBB	
COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCN3CCOCC3)c2=N)cc1OC	2415143	SGBBJVOUGAJUBK-UHFFFAOYSA-N	532.601	1.451	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)Cn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	97945392	KMNKNWDZJLEEIQ-XLIXJNEVSA-N	525.594	1.118	5	40	KDBB	
COc1cc(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc(OC)c1C	103010490	VVZWVETXPGYPAI-UHFFFAOYSA-N	534.591	1.904	5	40	KDBB	
O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	103138795	RCKUJUATWCYLFV-UHFFFAOYSA-N	566.932	1.047	5	40	KDBB	
COc1ccc(CCN2C(=O)N[C@H](CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)C2=O)cc1OC	1615246241	UUHTVOQAQGIMHK-FGTMMUONSA-N	539.545	1.273	5	40	KDBB	biogenic
O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	13524683	OYHQHGBTXVJFQL-DOTOQJQBSA-N	509.449	1.237	5	40	KDBB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	224486983	NWNNAYCPCFAINP-QFIPXVFZSA-N	584.673	1.664	5	40	KDBB	
O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(Br)s1	102778396	UXHRNFKOTKVLLU-PWSUYJOCSA-N	519.351	1.969	5	40	KDBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	85544465	RTZIINXZEQBCIF-YQMHAVPBSA-N	690.714	1.072	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)[C@H](O)c1ccc([N+](=O)[O-])cc1	150446522	BOTLGZKQIQFKHZ-IOWSJCHKSA-N	746.817	1.942	5	40	KDBB	
Cc1cc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1Br	100999978	AZKPTPGFSBMZTR-UHFFFAOYSA-N	554.423	1.727	5	40	KDBB	
NC(=O)CC[C@@H](NC(=O)[C@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCc1ccc([N+](=O)[O-])cc1	102109859	VSJAQJVIDDWEDB-IEBWSBKVSA-N	544.477	1.874	5	40	KDBB	
O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	8684436	NESOJQJKNPZQKI-UHFFFAOYSA-N	504.521	1.681	5	40	KDBB	
N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1	13770440	VEIVJOBTJQPXGZ-UHFFFAOYSA-N	502.531	1.120	5	40	KDBB	
O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	103075550	PHJGNRUAIJBWDT-UHFFFAOYSA-N	568.992	1.901	5	40	KDBB	
COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1OC	100558793	TXPARDHZEOAETJ-UHFFFAOYSA-N	546.628	1.841	5	40	KDBB	
O=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	102119006	HKNLZNLYSNVARY-UHFFFAOYSA-N	517.411	1.507	5	40	KDBB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1=O	138774676	VXEQDMHKUJIJLW-CQSZACIVSA-N	500.464	1.596	5	40	KDBB	
Cc1ccc(C2=NN(C(=O)COC(=O)CNS(=O)(=O)c3ccc(N)c([N+](=O)[O-])c3)[C@H](c3ccco3)C2)o1	97982543	UKMZGISDRXHTGI-SFHVURJKSA-N	531.503	1.871	5	40	KDBB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	224332886	AOXLSOHBKGLTSH-KRWDZBQOSA-N	540.620	1.729	5	40	KDBB	
COc1ccc(CCn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4ccccc4nc32)cc1	2436991	WDBHAHBJUJZYNR-UHFFFAOYSA-N	502.575	1.442	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	224253927	IURUXVDPOZXZTQ-INIZCTEOSA-N	528.609	1.503	5	40	KDBB	
Cc1ccc(C(=O)N[C@@H](COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1	150451407	GEYMROPUVJTTOM-IZEXYCQBSA-N	746.817	1.942	5	40	KDBB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1	408652216	FWVZTFYXEMOZJD-INIZCTEOSA-N	512.475	1.837	5	40	KDBB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	224254070	BONGGLVWCOHDJP-OAHLLOKOSA-N	514.582	1.195	5	40	KDBB	
COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	409027464	CTBWSACFLAJMBE-UHFFFAOYSA-N	506.537	1.531	5	40	KDBB	
O=[N+]([O-])c1ccc(CN2[C@@H]3CS(=O)(=O)C[C@@H]3N(Cc3ccc([N+](=O)[O-])cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	575421317	ONWRPVOEIJFKBK-URSFVKLHSA-N	536.588	1.152	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)Cn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	97945394	KMNKNWDZJLEEIQ-WLTZMBQTSA-N	525.594	1.118	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3[N+](=O)[O-])c2=O)=C(C(=O)OCC)[C@H]1c1ccccc1[N+](=O)[O-]	101473455	DBUJRHWFWYWKGZ-LJLZWOEMSA-N	566.548	1.757	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4ncc([N+](=O)[O-])c4C)[C@H]3SC2)s1	97945396	IPGPRUWPDGIQSK-CZUORRHYSA-N	525.594	1.181	5	40	KDBB	
O=C1CN(C(=O)c2cc([N+](=O)[O-])c(N3CCOCC3)c([N+](=O)[O-])c2N2CCOCC2)c2ccccc2N1	6475030	WHTGYVRBEMSQAC-UHFFFAOYSA-N	512.479	1.775	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1	1829819	CRLPJTWAZVSIKV-FSEPTYSPSA-N	552.521	1.367	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@H](C)n4cc([N+](=O)[O-])c(C)n4)[C@@H]3SC2)s1	102658230	OWQNYZUPOBFFRE-WLTZMBQTSA-N	525.594	1.352	5	40	KDBB	
CC(C)CN(C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	12546737	NZTFZJUHASPUBG-UHFFFAOYSA-N	501.588	1.494	5	40	KDBB	
CCOC(=O)C1=C(N)C(C(=O)OCC)=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	101671012	OGFQMUFBTHVXBN-YGYUYSJASA-N	566.548	1.648	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	260888170	IURUXVDPOZXZTQ-MRXNPFEDSA-N	528.609	1.503	5	40	KDBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1	20675021	UHCAQDWQBMGJFN-FGZHOGPDSA-N	509.519	1.848	5	40	KDBB	
O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(Br)s1	102778399	UXHRNFKOTKVLLU-JQWIXIFHSA-N	519.351	1.969	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4nc([N+](=O)[O-])cc4C)[C@@H]3SC2)s1	97945405	LIRXXRKOWBVBIO-BBRMVZONSA-N	525.594	1.181	5	40	KDBB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	224257120	BQZJMTWQDRHJRB-FQEVSTJZSA-N	528.609	1.585	5	40	KDBB	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2nc1O	102935618	FJJNIDLSNNAIFV-OAHLLOKOSA-N	513.375	1.194	5	40	KDBB	
CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N4CCN(c5ccc([N+](=O)[O-])c(N6CCOCC6)c5)CC4)OC(C)(C)O[C@H]3[C@@H]2O1	101103528	YPAHVCSGDBHKHB-ONJIFJTESA-N	614.674	1.213	5	40	KDBB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(OC)ccc3[N+](=O)[O-])CC2=O)c1	138874241	HTMALRUFJLYMGB-CQSZACIVSA-N	516.463	1.296	5	40	KDBB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	409089790	KFZRSWUPCFIJMV-ZRELAVNMSA-N	533.566	1.897	5	40	KDBB	
O=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1	103128836	GXROYRWGLLOXOI-SUMWQHHRSA-N	528.883	1.462	5	40	KDBB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	224254009	BONGGLVWCOHDJP-HNNXBMFYSA-N	514.582	1.195	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	97945404	LIRXXRKOWBVBIO-CZUORRHYSA-N	525.594	1.181	5	40	KDBB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(OC)c(OC)c3)C2)c1	408664236	YWCKZEFOSHCYRR-AWEZNQCLSA-N	516.463	1.296	5	40	KDBB	
O=C([C@@H]1COc2ccccc2O1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	13148262	IGXZDFMTLBOGNH-QFIPXVFZSA-N	518.548	1.104	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)CC1	16044730	NNVVTAQIZNWUPT-UHFFFAOYSA-N	507.569	1.237	5	40	KDBB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC(=O)N3CCOCC3)C2=O)o1	409399875	LRUASOGYUYSCTH-WJDWOHSUSA-N	514.447	1.305	5	40	KDBB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O	150439569	ZDPBIYQIWKMCQV-IZPASTMZSA-N	863.922	1.092	5	40	KDBB	
CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1	103083176	GEFJJFMQVFOHAH-KRWDZBQOSA-N	525.561	1.948	5	40	KDBB	
O=[N+]([O-])c1ccc2c(ccn2[C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c1	98209207	JJJBDAFRCKSXDR-AVGNSLFASA-N	518.201	1.541	5	40	KDBB	in-vitro
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cc([N+](=O)[O-])ccc1NCCO	103059751	APBQJAIDEODFNT-UHFFFAOYSA-N	542.570	1.842	5	40	KDBB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	222805215	ONTSCFFIGOWRTG-OAHLLOKOSA-N	508.553	1.541	5	40	KDBB	
Cc1ccc(S(=O)(=O)CN2CCN3CN(CS(=O)(=O)c4ccc(C)cc4)C[C@@]([N+](=O)[O-])(C3)C2)cc1	19330161	FBZGFOBAMKUOIO-HSZRJFAPSA-N	522.649	1.372	5	40	KDBB	
O=S(=O)(O)c1cc2c(S(=O)(=O)O)ccc3c(S(=O)(=O)O)cc4c(S(=O)(=O)O)ccc1c4c32	100952988	XGCCVWBYCVOWRR-UHFFFAOYSA-N	522.512	1.571	5	40	KDBB	
CCOC(=O)C1=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	1752093	PEWAKNIHUNAFFO-UWKDKTGGSA-N	552.521	1.367	5	40	KDBB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1	14185517	YUMBVIDOFMIUNI-UHFFFAOYSA-N	508.578	1.590	5	40	KDBB	
Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2CC(=O)c2ccc([N+](=O)[O-])cc2)n(C)c1=O	57165731	PKTGVVAPHONJNR-UHFFFAOYSA-N	517.546	1.547	5	40	KDBB	
CC(=O)OC[C@@H]1O[C@@H](Oc2c(C)cc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5187642	DJBNKOFZICOBFA-MYGYKHERSA-N	528.423	1.273	5	40	KDBB	
CN(C)C(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	96022001	NOXSOHDSNCXQRY-QFIPXVFZSA-N	559.601	1.752	5	40	KDBB	
O=C([C@H]1COc2ccccc2O1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	13148263	IGXZDFMTLBOGNH-JOCHJYFZSA-N	518.548	1.104	5	40	KDBB	
O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)NC12CC3CC(CC(C3)C1)C2	8685585	CFCYUOCTSKFNLW-IEVJBBGNSA-N	507.565	1.347	5	40	KDBB	
CN(C)CCCNS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NCCCN(C)C)ccc12	95117210	FPUZNLKZYXQQCO-UHFFFAOYSA-N	524.665	1.406	5	40	KDBB	
COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1Cl	12546717	BZEJBOUMXAVQHW-UHFFFAOYSA-N	500.917	1.783	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	12599483	KNNYDWFEUQQNSY-CQSZACIVSA-N	523.520	1.817	5	40	KDBB	
COc1ccc(CCn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4cccc(C)c4nc32)cc1	13752073	SQCCKFQAMLPYEF-UHFFFAOYSA-N	516.602	1.750	5	40	KDBB	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788470	PPUGEVRMBYCGHM-GMAHTHKFSA-N	584.634	1.349	5	40	KDBB	
C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O	14093616	JWOAXVFKQFYNJJ-JOCHJYFZSA-N	519.511	1.034	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccc([N+](=O)[O-])cc1	102662801	UWMBPUANEZROLM-CWDSQJGSSA-N	566.548	1.757	5	40	KDBB	
COC(=O)CN(CC(=O)OC)c1ccc([N+](=O)[O-])cc1OCCOc1cc([N+](=O)[O-])ccc1N(CC(=O)OC)CC(=O)OC	97978611	CWTBXUYZCDEHTB-UHFFFAOYSA-N	622.540	1.266	5	40	KDBB	in-vitro
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)cc1[N+](=O)[O-]	12905388	ZJHDRCUVNQYGBS-UHFFFAOYSA-N	502.505	1.404	5	40	KDBB	
O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	103106746	ADMMNYATRGUUND-UHFFFAOYSA-N	568.992	1.901	5	40	KDBB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(C(=O)OC)cc2)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2	97982251	AFJACWCZZYTJFS-OIMPSZIESA-N	526.523	1.692	5	40	KDBB	
O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C1=O)N1CCOCC1	409141093	HKHNKYGZFPLACU-WUXMJOGZSA-N	519.273	1.800	5	40	KDBB	
COc1nn([C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)cc1[N+](=O)[O-]	97946078	MVYZRPJQMGMLRD-GJCVFUNYSA-N	541.593	1.052	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1	1829821	CRLPJTWAZVSIKV-XUDLPTGHSA-N	552.521	1.367	5	40	KDBB	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12	150481421	NFGMWAKGHQALBE-KVGGNSOTSA-N	734.766	1.921	5	40	KDBB	
CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)ccc1Cl	103007034	ZAFXGNHIRLHPIW-UHFFFAOYSA-N	546.027	1.444	5	40	KDBB	
COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(N)n(Cc2ccccc2)c1=O	103073898	CUPDVWLNKYKVQJ-UHFFFAOYSA-N	579.566	1.752	5	40	KDBB	
CCOC(=O)C1=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1	1752101	PEWAKNIHUNAFFO-PNDHZVEESA-N	552.521	1.367	5	40	KDBB	
COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	20084005	IZIZVISCMMFOEH-HSZRJFAPSA-N	520.550	1.989	5	40	KDBB	
COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(N)n(Cc2ccccc2)c1=O	103093340	AIXTUCSELAMKAP-SFHVURJKSA-N	593.593	1.998	5	40	KDBB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1	138903314	CHZIDIILYMCAHA-ZDUSSCGKSA-N	501.408	1.187	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4ncc([N+](=O)[O-])c4C)[C@H]3SC2)s1	97945395	IPGPRUWPDGIQSK-XJKSGUPXSA-N	525.594	1.181	5	40	KDBB	
O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)NC12CC3CC(CC(C3)C1)C2	8685584	CFCYUOCTSKFNLW-DAVKGZNBSA-N	507.565	1.347	5	40	KDBB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	6136296	NJHSPLJKHVUNHM-QHCPKHFHSA-N	534.533	1.710	5	40	KDBB	
CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	224257403	UFAMFTLLPXREID-IBGZPJMESA-N	558.635	1.594	5	40	KDBB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	102662830	KDMOAKDWMIXBCI-RLGUWMIQSA-N	552.521	1.367	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@]4(C(=O)NC(=O)N(C)C4=O)[C@@H]3C2)cc1	103018664	NKQWHYLOZUZCQL-CVDCTZTESA-N	513.532	1.033	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc([N+](=O)[O-])ccc3NCCO)CC2)c(C)c1	32954724	MQSKUWIEDSXEJI-UHFFFAOYSA-N	520.564	1.306	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)n4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	97945400	RGBINAFNKOQPPJ-JIYNIHLBSA-N	525.594	1.352	5	40	KDBB	
CCC[N+](C)(C)CC[N+](C)(C)CCOCC[N+](C)(C)CC[N+](C)(C)CCOCC[N+](C)(C)CC[N+](C)(C)CCOC	1569992325	UHZAGEMDPLATHH-UHFFFAOYSA-N	595.015	1.534	5	40	KDBB	
Cn1c(=O)c2c(nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2CC(=O)c2ccccc2)n(C)c1=O	8856520	DVUGGIGYCVAFBM-UHFFFAOYSA-N	503.519	1.551	5	40	KDBB	
COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1	2420999	JMFQLIZALFHDPN-UHFFFAOYSA-N	502.575	1.790	5	40	KDBB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1	105318764	FZYNGOMPWPNQLN-UHFFFAOYSA-N	548.647	1.640	5	40	KDBB	
COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1	2242446	GKQOJHRYHPPXOB-UHFFFAOYSA-N	516.602	1.832	5	40	KDBB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1	103128465	UHUSRQBFTNYRDU-UHFFFAOYSA-N	541.560	1.123	5	40	KDBB	
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	150340975	ICTPBQOIKFIIIX-MPPVQRIUSA-N	674.711	1.863	5	40	KDBB	in-vitro
CC(=O)OC[C@@H]1O[C@H](Oc2c(C)cc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5187638	DJBNKOFZICOBFA-KTIPNOMGSA-N	528.423	1.273	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCCn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	33356814	JDMQPFWSLVWFGR-XJKSGUPXSA-N	525.594	1.262	5	40	KDBB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	16044099	LPTMSTZAXGHQTH-UHFFFAOYSA-N	504.521	1.758	5	40	KDBB	
Cc1ccc(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1S(=O)(=O)N(C)C	14361436	WUBNSCBIKUVYCE-UHFFFAOYSA-N	506.537	1.786	5	40	KDBB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1	138963963	AIRHPYLQHWDVDV-LBPRGKRZSA-N	501.408	1.187	5	40	KDBB	
CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@H]2[C@@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@@H](C)[C@@H](O)[C@H]2O)[C@@H]1O	4293352	PONPPNYZKHNPKZ-ZDEKQNBGSA-N	640.594	1.370	5	40	KDBB	in-vitro
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	223484317	YEUCKVLYDXBTTJ-LJQANCHMSA-N	506.581	1.965	5	40	KDBB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2	102959333	AFJACWCZZYTJFS-PKGURTHXSA-N	526.523	1.692	5	40	KDBB	
COc1cc(NC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-]	95568657	NDRUAGMGZINYJG-KDOFPFPSSA-N	527.939	1.871	5	40	KDBB	
Cn1c(=O)c2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O	11758236	MDIUVISFAXFHFC-UHFFFAOYSA-N	536.526	1.740	5	40	KDBB	
Cn1c(N)c(C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(C)c1=O	97982290	GESNGPGKACGKHY-UHFFFAOYSA-N	542.357	1.959	5	40	KDBB	
CC(=O)Oc1ccc(C(=O)COC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	409180839	SKWMJHRHCJHEIQ-GOSISDBHSA-N	532.483	1.346	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	224488295	YRFZOKBPKORDHJ-UHFFFAOYSA-N	600.672	1.366	5	40	KDBB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(OC)ccc3[N+](=O)[O-])CC2=O)c1	138874332	HTMALRUFJLYMGB-AWEZNQCLSA-N	516.463	1.296	5	40	KDBB	
CC(=O)OC[C@@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5339544	NYFFWBCKCKTTIJ-JBDAPHQKSA-N	530.464	1.678	5	40	KDBB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1OC	408654557	KGKSNJNSLMSUCB-HNNXBMFYSA-N	500.464	1.596	5	40	KDBB	
O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	13524669	OYHQHGBTXVJFQL-WBVHZDCISA-N	509.449	1.237	5	40	KDBB	
COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](C)O	13129142	WTDPGWHGCVWUOB-JLCFBVMHSA-N	517.516	1.966	5	40	KDBB	
CN(C)CCn1c(=O)c2cc(Br)c3c(=O)n(CCN(C)C)c(=O)c4cc(Br)c(c1=O)c2c43	1776010891	GUGZWCQAZVVSHR-UHFFFAOYSA-N	566.250	1.714	5	40	KDBB	
CN(C(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	38150087	BLDZXKZTNAMQRZ-UHFFFAOYSA-N	532.307	1.658	5	40	KDBB	
CCc1nnc(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)s1	20289817	XCIUXTTWNKKRHQ-UHFFFAOYSA-N	514.549	1.747	5	40	KDBB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	224487151	FVCXWBJDHFVAOB-OAQYLSRUSA-N	600.672	1.364	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)[C@@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	97945949	NVELSXNLMYTSRG-GVLSTKRJSA-N	539.621	1.427	5	40	KDBB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1	103086438	IOFUMJNEYANHDC-UHFFFAOYSA-N	520.549	1.920	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@@H](C)n4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	9431541	UKUJRDHWNBDZFT-TXTNSRCWSA-N	511.567	1.043	5	40	KDBB	
O=C(O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3)cc(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c1	95100209	NZEYQUXORAJYKI-UHFFFAOYSA-N	645.558	1.538	5	40	KDBB	
O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	16044857	AATGUPWJXMVJHO-UHFFFAOYSA-N	513.912	1.830	5	40	KDBB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)OCCCN[C@@H]1c2ccccc2Nc2cccc([N+](=O)[O-])c21)C(N)=O	150439575	ZDPBIYQIWKMCQV-GVSYRDBOSA-N	863.922	1.092	5	40	KDBB	
COc1ccc(CCn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4ccccc4nc32)cc1OC	101046634	MLLNHZUDQPZFLE-UHFFFAOYSA-N	532.601	1.451	5	40	KDBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](C)Cn4nc([N+](=O)[O-])cc4C)[C@H]3SC2)s1	97945950	NVELSXNLMYTSRG-ZSVHLMMYSA-N	539.621	1.427	5	40	KDBB	
CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)ccc21	98008106	RHFWIRUXVRGRTK-UHFFFAOYSA-N	543.602	1.487	5	40	KDBB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	409089789	KFZRSWUPCFIJMV-AFHVAHMMSA-N	533.566	1.897	5	40	KDBB	
CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N1CCN(C(C)=O)CC1	12984638	BIHSCOCNIZCBPH-QGZVFWFLSA-N	500.961	1.334	5	40	KDBB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	224257321	FNURDWWZNZUFBN-HXUWFJFHSA-N	542.636	1.893	5	40	KDBB	
O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	32910101	QVCFSXLBRQXPRK-UHFFFAOYSA-N	508.896	1.504	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	224259576	DXHNIIMSTSPSBS-UHFFFAOYSA-N	558.635	1.595	5	40	KDBB	
COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@H](C)O	13129143	WTDPGWHGCVWUOB-FPTDNZKUSA-N	517.516	1.966	5	40	KDBB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409398770	GMGNIGZMKVUGRB-YVLHZVERSA-N	558.500	1.704	5	40	KDBB	
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1	4065533	JYMCGYKBRPUUDP-HLIPFELVSA-N	565.624	1.703	5	40	KDBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)[C@@H]2SC1	101571644	JDPMBLLMHLTVDR-GCJKJVERSA-N	531.499	1.991	5	40	KDBB	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(NC(=O)CSc3nnc(CN4CCOCC4)n3-c3ccccc3)cc21	408542321	INDGRJJBEIHSOY-UHFFFAOYSA-N	538.590	1.929	5	40	KDBB	
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O	36322229	WRQBKAJTNJYHIA-NRFANRHFSA-N	507.503	1.607	5	40	KDBB	
COCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]([C@H](O)c1ccc(Cl)cc1)N[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21	8743097	WJRKAMGUGUWGSG-BYXWFHEMSA-N	500.895	1.349	5	40	KDBB	
COc1cc(NC(=O)COC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-]	95568658	NDRUAGMGZINYJG-RDTXWAMCSA-N	527.939	1.871	5	40	KDBB	
O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	12623690	QSEIJMVETDXTCI-UHFFFAOYSA-N	522.605	1.916	5	40	KDBB	
CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	224487030	NWNNAYCPCFAINP-JOCHJYFZSA-N	584.673	1.664	5	40	KDBB	
O=C(N=c1[nH]c2ccccc2[nH]1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	12524814	HDYFNQSDERLLIA-UHFFFAOYSA-N	514.564	1.769	5	40	KDBB	
C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O	14086213	AFYPPHYBBRXOGL-QFIPXVFZSA-N	517.520	1.021	5	40	KDBB	
COc1ccc(O)c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2N)c1	12529296	VNMMKAQSUHHULC-UHFFFAOYSA-N	503.493	1.329	5	40	KDBB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3c(OC)cccc3OC)C2)c1	408656613	NNFWZVSKFALWHB-CYBMUJFWSA-N	516.463	1.296	5	40	KDBB	
CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-]	38151098	LMJRZUWVDSJVIV-UHFFFAOYSA-N	544.995	1.889	5	40	KDBB	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	97956941	NJTAKDZWBCGCFL-WNCULLNHSA-N	537.573	1.986	5	40	KDBB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OCC(=O)N3CCOCC3)C2=O)o1	409399990	MQOOQPLYZHGFNS-SXGWCWSVSA-N	548.892	1.958	5	40	KDBB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)N4CCOCC4)c([N+](=O)[O-])c3)C2=O)o1	409399964	MJDPRFDQVCLFQV-SXGWCWSVSA-N	548.892	1.958	5	40	KDBB	
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccc5c(c4)OCO5)c(=N)n(CCN4CCOCC4)c3nc12	2440161	DFLGWRUGMZSAML-UHFFFAOYSA-N	516.558	1.428	5	40	KDBB	
O=C([C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2ncccn2)CC1	36498632	DHFODWQOZKUNPM-HXUWFJFHSA-N	502.487	1.647	5	40	KDBB	
COc1cc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	409385606	AWMLDXCFMUMJGB-DUXPYHPUSA-N	554.520	1.626	5	40	KDBB	
COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@H](C)O	3295088	DDWPOUJUTDJNMU-BBATYDOGSA-N	501.901	1.466	5	40	KDBB	
COc1ccc(CC(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1	13146022	BBWUEWGAICKTOK-UHFFFAOYSA-N	504.565	1.516	5	40	KDBB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	222851970	AZFIDAINELADHE-HNNXBMFYSA-N	508.553	1.541	5	40	KDBB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	224032174	RIYHUQXSUDNNMM-INIZCTEOSA-N	522.580	1.931	5	40	KDBB	
O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	13524678	OYHQHGBTXVJFQL-NVXWUHKLSA-N	509.449	1.237	5	40	KDBB	
CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5339545	NYFFWBCKCKTTIJ-LGKHCZOZSA-N	530.464	1.678	5	40	KDBB	
COc1cc(F)c(S(=O)(=O)N2CCN(c3ccc(C(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1OC	98009030	FOIPJTXYDNDCOM-UHFFFAOYSA-N	538.554	1.734	5	40	KDBB	
NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCc1ccc([N+](=O)[O-])cc1	102109863	VSJAQJVIDDWEDB-PKOBYXMFSA-N	544.477	1.874	5	40	KDBB	
O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	103066971	BMWADEHEVMJMPA-UHFFFAOYSA-N	544.542	1.937	5	40	KDBB	
NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCc1ccc([N+](=O)[O-])cc1	102109856	VSJAQJVIDDWEDB-HKUYNNGSSA-N	544.477	1.874	5	40	KDBB	
CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)OC(C)(C)O[C@H]3[C@@H]2O1	101104262	GLXAVIGZORELLZ-IWQHBPENSA-N	529.568	1.376	5	40	KDBB	
Cc1ccc(C(=O)N[C@H](COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1	150451403	GEYMROPUVJTTOM-GRKNLSHJSA-N	746.817	1.942	5	40	KDBB	
Nc1c(C(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3N)CC2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	102105216	KUZNLJPVYZXPRW-UHFFFAOYSA-N	504.372	1.082	5	40	KDBB	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1	97948175	GNWPOKIJKQCPBZ-UHFFFAOYSA-N	555.660	1.319	5	40	KDBB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	223398147	OMDXBJNUABCCTN-LJQANCHMSA-N	522.580	1.931	5	40	KDBB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)c1	138901754	YKTWEWFOLSBSSF-HNNXBMFYSA-N	500.464	1.596	5	40	KDBB	
COc1ccc(CNC(=O)COC(=O)CNS(=O)(=O)c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)cc1	103123466	FNQJJEDMYOJKSY-UHFFFAOYSA-N	532.531	1.946	5	40	KDBB