smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(OC(=O)c2ccco2)cc1	101149603	AOMAACJHLDXTGQ-QXVOXHNYSA-N	555.499	3.454	5	50	KGBA	
O=c1c(-c2ccc(I)cc2)[n+]([O-])c2ccccc2n1OCc1ccc([N+](=O)[O-])cc1	195758734	LQCATNNUQWKRBF-UHFFFAOYSA-N	515.263	3.444	5	50	KGBA	
O=C1c2cc(S(=O)(=O)N3CCCCC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCCCC1)cc2[N+](=O)[O-]	95742918	XBLCAJJSDFFKDE-UHFFFAOYSA-N	564.598	3.064	5	50	KGBA	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	245226486	ZGKKPIWWHKICTN-BFOXXBLFSA-N	502.479	3.166	5	50	KGBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12)N1CC[C@]2(O)CCCC[C@@H]2C1	888105620	VDTCPNSEQMKMAU-YXRNSQSFSA-N	518.614	3.075	5	50	KGBA	
O=C(c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	6444771	ZZBOJXJFKXISEW-UHFFFAOYSA-N	544.568	3.428	5	50	KGBA	
COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	59775518	NVBXEDHPALRNIB-UHFFFAOYSA-N	562.626	3.142	5	50	KGBA	
Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)c5ccccc5c4=O)c3)CC2)cc1	9271761	VKRVJDQWFURUPB-UHFFFAOYSA-N	519.583	3.422	5	50	KGBA	
CCOP(OCC)C(=O)C(=O)[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104194407	XVVSDORAZCJSBP-KRWDZBQOSA-N	502.376	3.351	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl	22033623	KEHUXHQPWWQGQM-JAORQVBISA-N	513.959	3.369	5	50	KGBA	
COc1ccccc1N1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1	16677435	OATFFPNZCQJKHA-UHFFFAOYSA-N	510.572	3.148	5	50	KGBA	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c([N+](=O)[O-])ccc4c3=NC3(CCCCC3)N=4)cc2)n1	100686072	MFOMGDFPMMZOAD-UHFFFAOYSA-N	507.576	3.459	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(SC)cc1	59832214	FPBHAZCDWQCGHX-JUTHHCEFSA-N	555.634	3.446	5	50	KGBA	
COC[C@](C)(CO)CNc1ccc(S(=O)(=O)NCc2cc(-c3ccc(F)cc3)on2)c(C)c1[N+](=O)[O-]	2325823081	DTJKKLQCZGBCIV-QHCPKHFHSA-N	522.555	3.233	5	50	KGBA	
O=C(NCc1cccc(Cl)c1)C(=O)[C@H]1C(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	100721539	HSYVROJYFUQIOV-FQEVSTJZSA-N	504.886	3.137	5	50	KGBA	
COC(=O)C[C@H](c1cc([N+](=O)[O-])ccc1Sc1ncccn1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O	1848443920	ZOLMJPHALWOIJL-LJQANCHMSA-N	536.570	3.373	5	50	KGBA	
O=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	150392133	PCGMEMAUJLVAKJ-XZWHSSHBSA-N	727.687	3.138	5	50	KGBA	
N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCNC(=O)c1cccc([N+](=O)[O-])c1	334158268	CGBXLQFUHSSBJF-UHFFFAOYSA-N	516.539	3.120	5	50	KGBA	
CC1=C(C(=O)OCCNC(=O)c2ccc(O)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCCNC(=O)c2ccccc2O)=C(C)N1	150516251	JPNYCTYVZNAAFF-GDLZYMKVSA-N	644.637	3.187	5	50	KGBA	
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C[C@@](C)(O)[C@H]6C(C)=O)c23)c54	100397670	VANSZAOQCMTTPB-SETSBSEESA-N	546.528	3.321	5	50	KGBA	biogenic
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O	226896319	CWAFBVSSLNKRAU-LKYDWOEASA-N	549.543	3.143	5	50	KGBA	
COc1cc(CN2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@@H]43)C2=O)cc(OC)c1	245325186	CVQFWTGDVCKCAV-VRQUXAHSSA-N	524.530	3.256	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	33922233	GSHFCIRHKMUXQO-BUDOKORBSA-N	501.923	3.499	5	50	KGBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Br)cc2)n1C	2869479	ABCKGYIMSULBMJ-UHFFFAOYSA-N	519.381	3.455	5	50	KGBA	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1	59603007	IRCDFXRMBPQGQB-UHFFFAOYSA-N	546.627	3.459	5	50	KGBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NC[C@@H]1CCCO1	100318249	RZJSCMXDPNPGCO-SFHVURJKSA-N	525.425	3.459	5	50	KGBA	
C[N+]1(C)[C@H]2CC(OC(=O)[C@@H]3CC[C@](C(=O)O[C@H]4C[C@H]5[C@@H]6O[C@@H]6[C@@H](C4)[N+]5(C)C)(c4ccccc4)c4ccccc43)C[C@H]1[C@H]1O[C@H]21	252441126	HEDWARVMLLWCKH-MBNIEIRTSA-N	600.756	3.451	5	50	KGBA	biogenic
COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1F	100376522	LNTYNJFMZRLDOR-VOTSOKGWSA-N	539.257	3.473	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	101126516	BQIXLLKPAYRUIB-FNUHDPNESA-N	586.420	3.394	5	50	KGBA	
COc1ccccc1N1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2[N+](=O)[O-])CC1	100132044	MQTDAXAKAAPLJC-UHFFFAOYSA-N	537.642	3.441	5	50	KGBA	
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	98052535	UMCMPZBLKLEWAF-CUNIOKQCSA-O	615.898	3.225	5	50	KGBA	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2899700	NXZUAPCEQFCEII-AFHVAHMMSA-N	543.985	3.377	5	50	KGBA	
COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@H](Cn5c4cccc5=O)[C@@H]23)cc1	824664760	PWDZHDMEXMAOQO-QDDGFHPXSA-N	514.582	3.289	5	50	KGBA	
Cc1ccc(-c2nn(-c3cc(N4CCN(S(C)(=O)=O)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1	9046637	BUROKEMPVIWYDG-UHFFFAOYSA-N	519.583	3.351	5	50	KGBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	245310674	JPZGPTZBSNSDLF-YDXRHMNESA-N	551.559	3.293	5	50	KGBA	
O=C(NCCCN1CCOCC1)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1	33392730	LXHCSHWACCCVCD-LYBHJNIJSA-N	504.543	3.464	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OCC	2904201	QYAJGZRWQXZXAS-CVGPFBNFSA-N	523.567	3.114	5	50	KGBA	
Cc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)cc1	229905458	DZRGLNXCCCNLEP-CUBQBAPOSA-N	511.538	3.424	5	50	KGBA	
Cc1nn(-c2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12	9211007	KXFWLQHXRHHDCT-UHFFFAOYSA-N	519.583	3.254	5	50	KGBA	
O=C(O)CCC1=C(CC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O	8220030	DAFUFNRZWDWXJP-UHFFFAOYSA-N	830.756	4.104	5	50	KGBA	endogenous,in-man
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cccc([N+](=O)[O-])c2)cc1	2845340	XLRMVSAEIBXJGY-UHFFFAOYSA-N	532.600	3.133	5	50	KGBA	
COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN2CCOCC2)cc1	100339519	BNMXHVBMXCROGC-NCELDCMTSA-N	534.569	3.473	5	50	KGBA	
COc1c(C)cc(Br)cc1C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	59612633	WTYNDBRIGDCWQF-UHFFFAOYSA-N	578.489	3.348	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccccc1Cl	2921155	XQFPKUGUKDIFTI-IYMWYRQMSA-N	543.985	3.377	5	50	KGBA	
COc1ccccc1NC(=O)c1ccc(NCCN2C(=O)c3ccc(C(=O)O)cc3C2=O)c([N+](=O)[O-])c1	16362024	PDHKVYIMQZLHNB-UHFFFAOYSA-N	504.455	3.262	5	50	KGBA	
COC[C@@](C)(CO)CNc1ccc(S(=O)(=O)NCc2cc(-c3ccc(F)cc3)on2)c(C)c1[N+](=O)[O-]	2325823080	DTJKKLQCZGBCIV-HSZRJFAPSA-N	522.555	3.233	5	50	KGBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC	137926115	WDNXYEDIYPHMHU-YTFSRNRJSA-N	519.466	3.361	5	50	KGBA	
COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	9057730	GEQDFASRZXPMDZ-MOSHPQCFSA-N	509.521	3.141	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1Cl	2921159	XQFPKUGUKDIFTI-VMOHIOPYSA-N	543.985	3.377	5	50	KGBA	
CC(C)CCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCCC(C)C)cc1[N+](=O)[O-])C2=O	95725721	JJEBDJXFOJKEES-UHFFFAOYSA-N	568.630	3.363	5	50	KGBA	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)[C@@H]2C(C)C)cc1	9290330	FPBDVNQUKBLEBA-NRFANRHFSA-N	503.606	3.387	5	50	KGBA	
COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)c5ccccc5c4=O)c3)CC2)cc1OC	4125141	UPJBVKYXNKTSCL-UHFFFAOYSA-N	565.608	3.130	5	50	KGBA	
O=C(CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1c(I)cc([N+](=O)[O-])cc1I	150405624	QFMUAHPDMVJEJP-NEPJUHHUSA-N	620.185	3.024	5	50	KGBA	
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5ccc(OC)cc5[N+](=O)[O-])C(=O)[C@@H]4N2[C@H]3c2ccco2)c([N+](=O)[O-])c1	824641499	XFJRBPWVUIQCQC-SCUYQTRWSA-N	684.574	3.151	5	50	KGBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	252347112	WXISZQRTXDFNMX-MTBINSJKSA-N	549.543	3.143	5	50	KGBA	
O=c1c2c(Cl)c3c(=O)n(-c4cccc([N+](=O)[O-])c4)c(=O)c3c(Cl)c2c(=O)n1-c1cccc([N+](=O)[O-])c1	3142992	RQMIUOMSHDNQLK-UHFFFAOYSA-N	527.232	3.014	5	50	KGBA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(c5ccccc5)CC4)c3)CC2)cc1	59620714	DSNRHHNMHRSNCE-UHFFFAOYSA-N	564.668	3.391	5	50	KGBA	
O=C(NCc1nc2ccccc2[nH]1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12	888088682	LLBGOGJXBUJUGT-YLPXZSMZSA-N	510.554	3.114	5	50	KGBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	245310673	JPZGPTZBSNSDLF-SODQHWRNSA-N	551.559	3.293	5	50	KGBA	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)n1	6110427	CJWDOYBKYMRSID-LFYBBSHMSA-N	512.573	3.329	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	245311339	NUBVRMKFFZDWDT-SODQHWRNSA-N	551.559	3.293	5	50	KGBA	
CC(=O)c1ccc(NC(=O)C(=O)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])N=C2c2ccccc2)cc1	104194466	IAVRBSPMMYIFLH-OAQYLSRUSA-N	515.438	3.281	5	50	KGBA	
C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@@H]3CC[C@](C(=O)O[C@H]4C[C@H]5[C@@H]6O[C@@H]6[C@@H](C4)[N+]5(C)C)(c4ccccc4)c4ccccc43)C[C@H]1[C@H]1O[C@@H]21	252441127	HEDWARVMLLWCKH-MKFPVUQISA-N	600.756	3.451	5	50	KGBA	biogenic
CCOC(=O)C1=C(CNc2ccc(I)cc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1	1425271	JJTDUVVTVOJAQS-SFHVURJKSA-N	522.299	3.483	5	50	KGBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12)N1CC[C@]2(O)CCCC[C@H]2C1	888105617	VDTCPNSEQMKMAU-ASSCRZNESA-N	518.614	3.075	5	50	KGBA	
N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCNC(=O)c1ccc([N+](=O)[O-])cc1	334158448	OUMGOWZMDSWGGF-UHFFFAOYSA-N	516.539	3.120	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(SC)cc1	3001853	BIOWHHDRPACIRJ-OFHGOEMBSA-N	539.591	3.157	5	50	KGBA	
N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	334158495	RNVKWCZULQCHCI-UHFFFAOYSA-N	562.520	3.455	5	50	KGBA	
Cc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@@H]5C[C@@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c12)OC(C)(C)CC3	1772493162	VJDJEYDHPHUGOY-IRXDYDNUSA-N	535.553	3.300	5	50	KGBA	
Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1	100015134	XGPBJCHFROADCK-UHFFFAOYSA-N	513.627	3.233	5	50	KGBA	in-vivo
COc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCN2CCOCC2)cc1	33497526	IJORLHVDTPPHBH-HKOYGPOVSA-N	520.542	3.083	5	50	KGBA	
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@@H](C(C)=O)[C@@](C)(O)C2	5722524	BQJKVFXDDMQLBE-RNAHPLFWSA-N	546.528	3.321	5	50	KGBA	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	33922234	GSHFCIRHKMUXQO-OBXYEHHASA-N	501.923	3.499	5	50	KGBA	
COc1cc(CCNC(=O)[C@@H]2Cc3cc(NC(C)=O)ccc3N3C[C@H]4C[C@H](c5cccc(=O)n5C4)[C@H]23)c([N+](=O)[O-])cc1OC	1848443445	SIZOXUPEJJUZHC-LLULILTLSA-N	601.660	3.256	5	50	KGBA	
CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2CC)cc1	16276138	ZBOMYYOLTGZCCM-UHFFFAOYSA-N	512.548	3.044	5	50	KGBA	
CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1	59626483	UBQRLJHHYGFRRG-UHFFFAOYSA-N	561.064	3.270	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1	103599826	KODOYSDCRPRUBA-DPWKNNTCSA-N	591.383	3.017	5	50	KGBA	
Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c(Cl)c1	9934651	FMLBBAHTUCSVNC-UHFFFAOYSA-N	504.012	3.230	5	50	KGBA	
CC(C)C[C@H](NC(=O)OC(C)(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	150392139	OBZBJGBEZKOWAN-ZDCRTTOTSA-N	774.872	3.265	5	50	KGBA	
Cc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)cc1	229905464	DZRGLNXCCCNLEP-RBJSKKJNSA-N	511.538	3.424	5	50	KGBA	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c1	2845284	MEKYOMCUUHXILY-UHFFFAOYSA-N	532.600	3.417	5	50	KGBA	
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	242687541	UMCMPZBLKLEWAF-GZQZEKPESA-O	615.898	3.225	5	50	KGBA	biogenic
CCOC(=O)C1=C(COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccco1	2332237335	MACDFCJVXHPUAL-QRQCRPRQSA-N	512.519	3.452	5	50	KGBA	
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	8234410	UMCMPZBLKLEWAF-BCTGSCMUSA-O	615.898	3.225	5	50	KGBA	in-vitro
O=c1oc2cc(S(=O)(=O)NCc3ccco3)ccc2c2ccc(S(=O)(=O)NCc3ccco3)cc12	8754501	QGPBWRHRWLMHCS-UHFFFAOYSA-N	514.537	3.089	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)cc1	103597285	IPLAQNJUKIRQOQ-JYWRCUDFSA-N	574.409	3.183	5	50	KGBA	
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[N+]([O-])(CCO)CC2)n1	22055426	UEFNEEZCTQCRAW-UHFFFAOYSA-N	504.016	3.326	5	50	KGBA	in-vitro
COc1cc(NS(=O)(=O)c2ccc(Nc3cc(Cl)c4nonc4c3[N+](=O)[O-])cc2)nc(OC)n1	4417389	ZCOHFNHQEHHXQG-UHFFFAOYSA-N	507.872	3.136	5	50	KGBA	
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@](C)(O)[C@@H]3O)c21	34173069	OMDANBMKOUVKAG-LTUQMRHISA-N	508.523	3.398	5	50	KGBA	biogenic,in-vitro
COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	105298839	OXBXCOORUGXDFT-ZSOIEALJSA-N	514.335	3.272	5	50	KGBA	
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O	85480032	UMCMPZBLKLEWAF-KIDNZDRCSA-O	615.898	3.225	5	50	KGBA	in-vitro
Cc1cc(C)n(S(=O)(=O)c2ccc3c(c2)oc(=O)c2cc(S(=O)(=O)n4nc(C)cc4C)ccc23)n1	2861212	HTWCSZPOFRCIES-UHFFFAOYSA-N	512.569	3.047	5	50	KGBA	
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N=C(O)N(c4ccc(Cl)cc4)C3=O)[C@H]2C1	245326062	ITSVQLVGGODNFB-DSWNLDEGSA-N	526.933	3.426	5	50	KGBA	
COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Br	16226592	VHFTUWXKKUZUOF-UHFFFAOYSA-N	505.369	3.165	5	50	KGBA	
O=C(NCc1cccc(Cl)c1)C(=O)[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104194389	ZPBAYPRAQVYUFQ-FQEVSTJZSA-N	521.873	3.409	5	50	KGBA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5ccc(OC)cc5[N+](=O)[O-])C(=O)[C@@H]4N2[C@@H]3c2ccco2)c([N+](=O)[O-])c1	824641503	XFJRBPWVUIQCQC-WBKISLEQSA-N	684.574	3.151	5	50	KGBA	
CCN1CCN(c2cc(N3CCN(C(=O)COc4ccccc4F)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1	16383234	DADHHMHXVJZYKW-GOSISDBHSA-N	503.550	3.131	5	50	KGBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12)N1CC[C@@]2(O)CCCC[C@@H]2C1	888105618	VDTCPNSEQMKMAU-HUTYHQDDSA-N	518.614	3.075	5	50	KGBA	
COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5)C[C@H]43)C2=O)cc1	230055762	WZRZQGAKQAARFH-ABYGYWHVSA-N	541.564	3.120	5	50	KGBA	
O=C(c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2nc([N+](=O)[O-])nc2Br)(C4)C3)cc1)N1CCOCC1	689135	YCROODFUEYSMAS-NYRSABAFSA-N	559.421	3.355	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2899702	NXZUAPCEQFCEII-ZRELAVNMSA-N	543.985	3.377	5	50	KGBA	
O=C(NCCc1ccc(Cl)cc1)C(=O)[C@@H]1C(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	100742105	BUJTWSHWSIAUMH-OAQYLSRUSA-N	518.913	3.179	5	50	KGBA	
CC(=O)c1ccc(NC(=O)C(=O)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])N=C2c2ccccc2)cc1	104194462	IAVRBSPMMYIFLH-NRFANRHFSA-N	515.438	3.281	5	50	KGBA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n32)ccc1OC(C)=O	101129361	BPEBYIWBRWKOPB-ITIZVALFSA-N	565.604	3.277	5	50	KGBA	
CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	9305262	JBIGSJWSKFZKFC-UHFFFAOYSA-N	514.564	3.193	5	50	KGBA	
COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O	143609365	ZRJWELUCTUFVLP-BHDDXSALSA-N	506.427	3.268	5	50	KGBA	
CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])c(NCc5ccccc5)c4)CC3)ccc21	59620327	PKDDJHFAWIHIQL-UHFFFAOYSA-N	571.681	3.040	5	50	KGBA	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1	2853291	WENYCYGASANAEP-UHFFFAOYSA-N	527.511	3.002	5	50	KGBA	
CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	226844160	RLEROXCDBSOSTQ-CAFXQFFASA-N	521.533	3.285	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1cccs1	59829421	DYKMJSZIKCMJSN-XYMPBJBSSA-N	550.412	3.236	5	50	KGBA	
CCOC(=O)c1sc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C(=O)OCC)c1C	59630558	WABHWDRHZULKPZ-UHFFFAOYSA-N	550.615	3.282	5	50	KGBA	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc([N+](=O)[O-])c2)cc1	59596102	VOJPEBILSIKPRT-UHFFFAOYSA-N	552.609	3.172	5	50	KGBA	
COc1ccccc1NC(=O)c1nc2ccc([N+](=O)[O-])cc2nc1CC(=O)C(=O)Nc1cccc(O)c1	25574224	SMRILDMHTNKSCI-UHFFFAOYSA-N	501.455	3.255	5	50	KGBA	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	245239999	JKKVNHRVSMWZCJ-SEAFADMZSA-N	519.517	3.135	5	50	KGBA	
CCOC(=O)c1sc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c(C(=O)OCC)c1C	2882814	FXRQRNPUTGESBE-UHFFFAOYSA-N	503.331	3.224	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	245247585	WQMCHSNDTJUYGO-LGZHOBANSA-N	537.532	3.252	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	245247584	WQMCHSNDTJUYGO-FZYNUTEISA-N	537.532	3.252	5	50	KGBA	
COc1ccc(Br)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1	16226767	ZENPAEBCAPYECB-UHFFFAOYSA-N	505.369	3.165	5	50	KGBA	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1	2882999	QQPMMKPMEUYTHL-UHFFFAOYSA-N	578.625	3.126	5	50	KGBA	
CC(C)C[C@H](NC(=O)OC(C)(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	150392143	OBZBJGBEZKOWAN-DSPMFFIESA-N	774.872	3.265	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(C)(=O)=O	59617217	PHLCBJDODYCCNA-UHFFFAOYSA-N	538.626	3.303	5	50	KGBA	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCCC2)cc1	59603186	CCUMJPVSXWDECZ-UHFFFAOYSA-N	544.611	3.213	5	50	KGBA	
COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@@H](Cn5c4cccc5=O)[C@@H]23)cc1	888105658	PWDZHDMEXMAOQO-LUTDDORASA-N	514.582	3.289	5	50	KGBA	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O	226914594	XAZHWDYKSSFUII-NVNPJPSRSA-N	533.544	3.443	5	50	KGBA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)ccc1OC(C)=O	101129283	QAQJSEUHTOVRES-WLPTYJMBSA-N	565.604	3.277	5	50	KGBA	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1	2854989	IWKUKANMAHNBBV-UHFFFAOYSA-N	546.627	3.459	5	50	KGBA	
Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	3103704	JQSVJWDWKIOUGI-VZMFNRANSA-N	509.540	3.237	5	50	KGBA	
Cc1c(S(=O)(=O)N2CC(C3CCOCC3)C2)ccc(N2CCC(Cc3ccc(=N)[nH]c3)CC2)c1[N+](=O)[O-]	2325823145	GUVTVQHINULGIP-UHFFFAOYSA-N	529.663	3.217	5	50	KGBA	
COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccco4)N4[C@H]5C(=O)N(c6ccc(OC)cc6[N+](=O)[O-])C(=O)[C@H]5[C@@H](c5ccco5)N4[C@H]3C2=O)c([N+](=O)[O-])c1	824641496	XFJRBPWVUIQCQC-BQXGFVACSA-N	684.574	3.151	5	50	KGBA	
C[N+]1(C)[C@H]2CC(OC(=O)[C@@H]3CC[C@](C(=O)O[C@H]4C[C@H]5[C@@H]6O[C@@H]6[C@@H](C4)[N+]5(C)C)(c4ccccc4)c4ccccc43)C[C@H]1[C@@H]1O[C@H]12	252441128	HEDWARVMLLWCKH-SWORPVMMSA-N	600.756	3.451	5	50	KGBA	biogenic
COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccco4)N4[C@H]5C(=O)N(c6ccc(OC)cc6[N+](=O)[O-])C(=O)[C@H]5[C@H](c5ccco5)N4[C@@H]3C2=O)c([N+](=O)[O-])c1	824641485	XFJRBPWVUIQCQC-ACWZPJHASA-N	684.574	3.151	5	50	KGBA	
CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1	8816894	BPXQCJHGAOJRFQ-UHFFFAOYSA-N	519.583	3.433	5	50	KGBA	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1	2845160	AIHXAEAQXONHQA-UHFFFAOYSA-N	562.626	3.426	5	50	KGBA	aggregator
COc1cc(C(=O)Nc2nnc(SCC(=O)N3Cc4ccccc4C3)s2)c([N+](=O)[O-])cc1OC	1857800341	CTXYZZLITRURJD-UHFFFAOYSA-N	501.546	3.350	5	50	KGBA	
CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)cc([N+](=O)[O-])c1O	1120741	GKUKNQYOCJBLIZ-UHFFFAOYSA-N	528.514	3.430	5	50	KGBA	
O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	12860721	FAVQXLOGULXTFN-UHFFFAOYSA-N	503.544	3.292	5	50	KGBA	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1	226939334	JKKVNHRVSMWZCJ-MVPDCNEZSA-N	519.517	3.135	5	50	KGBA	
CCN(CC)S(=O)(=O)c1ccc(OC)c(N(S(=O)(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	150429499	KVLFPPCAIUAOGE-UHFFFAOYSA-N	628.663	3.126	5	50	KGBA	
COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O	217402437	ZRJWELUCTUFVLP-YPAWHYETSA-N	506.427	3.268	5	50	KGBA	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	245312790	XAZHWDYKSSFUII-HUULLNBQSA-N	533.544	3.443	5	50	KGBA	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O	100840061	UJUOVZVNZNSBQN-WLPTYJMBSA-N	565.604	3.277	5	50	KGBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	245312782	WXISZQRTXDFNMX-BXZATZBJSA-N	549.543	3.143	5	50	KGBA	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)s1	2354131	VBQCJVPGNXAREO-LFYBBSHMSA-N	518.602	3.336	5	50	KGBA	
CCN1CCN(c2cc(N3CCN(C(=O)COc4ccccc4F)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1	16383230	DADHHMHXVJZYKW-SFHVURJKSA-N	503.550	3.131	5	50	KGBA	
O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1	16430130	QBIXYZPPFZVTRE-UHFFFAOYSA-N	505.531	3.239	5	50	KGBA	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c(OC)c1	2845245	DUDNNXZOSSZBKE-UHFFFAOYSA-N	578.625	3.126	5	50	KGBA	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	245310419	JEBIMBIDHFBNFA-RPQPUBLWSA-N	533.544	3.443	5	50	KGBA	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	245312789	XAZHWDYKSSFUII-BXZATZBJSA-N	533.544	3.443	5	50	KGBA	
CC1=C(C(=O)OCCNC(=O)c2ccccc2O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCNC(=O)c2ccccc2O)=C(C)N1	150448668	IEDZOHJJILPBBC-UHFFFAOYSA-N	644.637	3.187	5	50	KGBA	
CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc4c(c3)OCO4)C=C2C(=O)OC)cc([N+](=O)[O-])c1O	16293816	UQFJGCJYBGUTJU-UHFFFAOYSA-N	512.471	3.141	5	50	KGBA	
O=c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c(=O)n2nc1-c1ccccc1	100829614	OTAXEGWGCQBMSL-JCMHNJIXSA-N	520.530	3.487	5	50	KGBA	
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1	16425399	PDRVBIUMQLGHLQ-UHFFFAOYSA-N	510.938	3.364	5	50	KGBA	
COc1ccc(OC)c(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccccc2)c1	12854241	NSQQBTVEJDXLIH-UHFFFAOYSA-N	501.517	3.455	5	50	KGBA	
C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)[C@H]2[C@@H](C)O1	248043179	UKAOQJRIRRTVIA-LLHUAEEESA-N	529.347	3.165	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1	103599829	KODOYSDCRPRUBA-XGHXRCDJSA-N	591.383	3.017	5	50	KGBA	
COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	2855500	PLNKSZAFHOADDL-UHFFFAOYSA-N	529.527	3.233	5	50	KGBA	
O=C(NCCCN1CCOCC1)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1	19708149	LXHCSHWACCCVCD-CLCOLTQESA-N	504.543	3.464	5	50	KGBA	
CO[C@@H]1[C@@H](CO)O[C@@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H]1O	28520217	QEHOIJJIZXRMAN-QZQSLCQPSA-N	570.385	3.246	5	50	KGBA	biogenic,in-vitro
CCOC(=O)C1=C(CNc2ccc(I)cc2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1	1425272	JJTDUVVTVOJAQS-GOSISDBHSA-N	522.299	3.483	5	50	KGBA	
Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1	6039755	JQSVJWDWKIOUGI-KWJZBXMYSA-N	509.540	3.237	5	50	KGBA	
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	59603216	GYSIGLOTIBZMHX-UHFFFAOYSA-N	544.611	3.213	5	50	KGBA	
COc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)c2ccc(C(=O)O)cc2C1=O	16361777	MXLJMUYMABQCQR-UHFFFAOYSA-N	504.455	3.262	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	1128900	ISGHVOLDXZUYCS-UHFFFAOYSA-N	501.517	3.455	5	50	KGBA	
Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Br)n1C	59612033	OXJNYXCLRWCYSJ-UHFFFAOYSA-N	519.381	3.455	5	50	KGBA	
O=[N+]([O-])c1c(N2CCOCC2)c(F)c(-c2c(F)c(N3CCOCC3)c([N+](=O)[O-])c(N3CCOCC3)c2F)c(F)c1N1CCOCC1	150353104	GBJUMQTYJBLUEE-UHFFFAOYSA-N	656.590	3.073	5	50	KGBA	
C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Oc3ccccc3)[C@@](C)(Oc3ccccc3)[C@@]12OP(=O)(O)O	1857524442	OUPAKHMWUJJXOM-ANOMEZDXSA-N	626.511	3.425	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1cccs1	59829423	DYKMJSZIKCMJSN-KCPLEYNQSA-N	550.412	3.236	5	50	KGBA	
O=C(Nc1nc2ccccc2s1)C(=O)[C@H]1C(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	100721532	BMEHALREKCPOQK-IBGZPJMESA-N	513.491	3.415	5	50	KGBA	
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	85590790	UMCMPZBLKLEWAF-NFSHVDFDSA-O	615.898	3.225	5	50	KGBA	
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@@H](C(C)=O)[C@](C)(O)C2	5722521	BQJKVFXDDMQLBE-FYBSXPHGSA-N	546.528	3.321	5	50	KGBA	biogenic
COc1cc(OC)cc([C@@]2(F)CCN(C(=O)C(=O)N(C)Cc3nc(C)c(-c4cccc([N+](=O)[O-])c4)[nH]3)C2)c1	1875351298	RASPJTNMOPQMOF-AREMUKBSSA-N	525.537	3.366	5	50	KGBA	
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	85590785	UMCMPZBLKLEWAF-SEJXLKTISA-O	615.898	3.225	5	50	KGBA	biogenic
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccccc2OC)cc1	1142048	ZLPUGJIQYMRQKY-UHFFFAOYSA-N	501.517	3.455	5	50	KGBA	
CC(C)C[C@H](NC(=O)OC(C)(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	150662729	OBZBJGBEZKOWAN-XFCANUNOSA-N	774.872	3.265	5	50	KGBA	
COc1ccccc1CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12	888088626	IYETVBKQSPEVLL-KMCXGMFXSA-N	500.555	3.246	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	103597282	IPLAQNJUKIRQOQ-JZVSFUAJSA-N	574.409	3.183	5	50	KGBA	
CC(=O)c1ccc(-n2c(=O)c3ccc4c(=O)n(-c5ccc(C(C)=O)cc5)c(=O)c5ccc(c2=O)c3c45)cc1	1211998	BHCBDJVYICEQCX-UHFFFAOYSA-N	502.482	3.449	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	101126519	BQIXLLKPAYRUIB-PZDOZLBDSA-N	586.420	3.394	5	50	KGBA	
O=C(Nc1nc2ccccc2s1)C(=O)[C@@H]1C(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	100721534	BMEHALREKCPOQK-LJQANCHMSA-N	513.491	3.415	5	50	KGBA	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NC[C@H]1CCCO1	100318251	RZJSCMXDPNPGCO-GOSISDBHSA-N	525.425	3.459	5	50	KGBA	
CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1	59612440	AVXMSLZBGMJQNS-UHFFFAOYSA-N	561.064	3.270	5	50	KGBA	
CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	11859478	XZWCVNVVSQVBRU-JOCHJYFZSA-N	506.519	3.216	5	50	KGBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1	245225761	MWFFXGVMTFYORY-CAOCKLPOSA-N	523.509	3.266	5	50	KGBA	
O=C(NCc1cccc(Cl)c1)C(=O)[C@@H]1C(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	100721541	HSYVROJYFUQIOV-HXUWFJFHSA-N	504.886	3.137	5	50	KGBA	
O=c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2nc1-c1ccccc1	100678175	MQZTVJZRTBAKAQ-JCMHNJIXSA-N	520.530	3.487	5	50	KGBA	
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	98052536	UMCMPZBLKLEWAF-CUMKARTFSA-O	615.898	3.225	5	50	KGBA	in-vitro
COc1ccc(CCN2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@@H]43)C2=O)cc1	245324828	AEPWCAQCZHVLSJ-WRXLHPQTSA-N	508.531	3.290	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1	2059008	BQIXLLKPAYRUIB-ZRELAVNMSA-N	586.420	3.394	5	50	KGBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O	226890653	WXISZQRTXDFNMX-NVNPJPSRSA-N	549.543	3.143	5	50	KGBA	
COc1cc(OC)cc([C@]2(F)CCN(C(=O)C(=O)N(C)Cc3nc(C)c(-c4cccc([N+](=O)[O-])c4)[nH]3)C2)c1	1875351299	RASPJTNMOPQMOF-SANMLTNESA-N	525.537	3.366	5	50	KGBA	
O=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	150392136	PCGMEMAUJLVAKJ-LOYHVIPDSA-N	727.687	3.138	5	50	KGBA	
COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1OC	4125076	LEVKUHBDQHMOJX-UHFFFAOYSA-N	502.549	3.328	5	50	KGBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	104131986	REDMOGYDEKSWTR-UHFFFAOYSA-N	508.403	3.243	5	50	KGBA	
COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	2884035	RELUIARKSJECNJ-UHFFFAOYSA-N	531.543	3.463	5	50	KGBA	
CC1=C(C(=O)OCCNC(=O)c2ccc(O)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCCNC(=O)c2ccccc2O)=C(C)N1	150516246	JPNYCTYVZNAAFF-LJAQVGFWSA-N	644.637	3.187	5	50	KGBA	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(Cc5ccccc5)CC4)c3)CC2)cc1	59616806	GGXHBVSUSIMVKI-UHFFFAOYSA-N	578.695	3.386	5	50	KGBA	
COC(=O)C[C@@H](c1cc([N+](=O)[O-])ccc1Sc1ncccn1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O	1848443919	ZOLMJPHALWOIJL-IBGZPJMESA-N	536.570	3.373	5	50	KGBA	
COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@H](Cn5c4cccc5=O)[C@H]23)cc1	888088234	PWDZHDMEXMAOQO-NHYRXDMKSA-N	514.582	3.289	5	50	KGBA	
COc1cc(CN2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@H]43)C2=O)cc(OC)c1	245325183	CVQFWTGDVCKCAV-UFLLWDOWSA-N	524.530	3.256	5	50	KGBA	
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(-c2ccccc2[N+](=O)[O-])o1	24302720	WRXSPTNDHOUBHC-UHFFFAOYSA-N	500.504	3.469	5	50	KGBA	
C[N+]1(C)[C@H]2CC(OC(=O)[C@@H]3CC[C@](C(=O)OC4C[C@H]5[C@@H]6O[C@H]6[C@@H](C4)[N+]5(C)C)(c4ccccc4)c4ccccc43)C[C@H]1[C@@H]1O[C@H]12	252441125	HEDWARVMLLWCKH-CUEAILAHSA-N	600.756	3.451	5	50	KGBA	biogenic
CC(=O)OC[C@H]1O[C@@H](OC(=O)CCCn2c3ccccc3c3nc4ccccc4nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150660444	UBYJSFAFCRRNHV-NTWRQFCJSA-N	635.626	3.144	5	50	KGBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	245312783	WXISZQRTXDFNMX-HUULLNBQSA-N	549.543	3.143	5	50	KGBA	
CCOP(OCC)C(=O)C(=O)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104194412	XVVSDORAZCJSBP-QGZVFWFLSA-N	502.376	3.351	5	50	KGBA	
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C	253528245	UMCMPZBLKLEWAF-AXTYMLBHSA-O	615.898	3.225	5	50	KGBA	
CCOC(=O)C1=C(C)[C@@]2(Br)[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]12	245232075	PCQAJIXJKDNXLV-OQVKNVBVSA-N	667.425	3.461	5	50	KGBA	
CC(=O)c1cccc(-n2c(=O)c3ccc4c(=O)n(-c5cccc(C(C)=O)c5)c(=O)c5ccc(c2=O)c3c45)c1	1234081	LQQFIVPTCDBTNZ-UHFFFAOYSA-N	502.482	3.449	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1	100942451	PPPUNKUSHURUJC-DDYRAIOVSA-N	544.383	3.175	5	50	KGBA	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1	59603516	KXOOTXYTPBEMGN-UHFFFAOYSA-N	546.602	3.429	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O	230190186	NUBVRMKFFZDWDT-DNHJLFCISA-N	551.559	3.293	5	50	KGBA	
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	252347113	XAZHWDYKSSFUII-MTBINSJKSA-N	533.544	3.443	5	50	KGBA	
CCOC(=O)C1=C(C)C2(Br)[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]12	245232076	PCQAJIXJKDNXLV-ROVDASJOSA-N	667.425	3.461	5	50	KGBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O	230190163	JPZGPTZBSNSDLF-DNHJLFCISA-N	551.559	3.293	5	50	KGBA	
CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1	59587263	RDRWBBDNKZSHPG-UHFFFAOYSA-N	549.540	3.013	5	50	KGBA	
COc1ccc(CCN2C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@H]43)C(=O)N=C2O)cc1OC	229995838	KQVPPEGEHAPOCW-WNCULLNHSA-N	522.558	3.429	5	50	KGBA	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)[C@H]2C(C)C)cc1	9290332	FPBDVNQUKBLEBA-OAQYLSRUSA-N	503.606	3.387	5	50	KGBA	
CCOC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc(C(=O)OC(C)C)c1C	1904024	DBLMIHWRENLTSZ-UHFFFAOYSA-N	517.516	3.331	5	50	KGBA	aggregator
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1	12376423	GIGRYAROVNOOBB-RBJSKKJNSA-N	511.538	3.111	5	50	KGBA	
O=[N+]([O-])c1cc(I)c(I)c(I)c1	5339719	FQHFOGCNEKGMQX-UHFFFAOYSA-N	500.799	3.409	5	50	KGBA	
O=C(c1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	6444542	WPBGCBBUQGDTNF-UHFFFAOYSA-N	544.568	3.428	5	50	KGBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104194442	AAWHETJLYYYSAI-HXUWFJFHSA-N	532.425	3.295	5	50	KGBA	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	101130437	JJHODRHYZNZABE-OWXSRONMSA-N	589.582	3.145	5	50	KGBA	
COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(c3ccccn3)CC2)cc(OC)c1	15919354	YCGHFQJPHAWMHV-UHFFFAOYSA-N	520.546	3.020	5	50	KGBA	
CCOC(=O)CSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5	20363634	JQVIBAQHBJTMGZ-UHFFFAOYSA-N	514.633	3.230	5	50	KGBA	
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@H](C(C)=O)[C@](C)(O)C2	100151649	BQJKVFXDDMQLBE-SETSBSEESA-N	546.528	3.321	5	50	KGBA	biogenic
CCOC(=O)C1=C(C)[C@@]2(Br)[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]12	245232074	PCQAJIXJKDNXLV-FYVIMPCRSA-N	667.425	3.461	5	50	KGBA	
Cc1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C	2982623	NAZNXFSWOHSHDS-UHFFFAOYSA-N	521.555	3.227	5	50	KGBA	
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@](C)(O)[C@H]3O)c21	95631335	OMDANBMKOUVKAG-IGRNJDJWSA-N	508.523	3.398	5	50	KGBA	biogenic,in-vitro
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O	226910335	JEBIMBIDHFBNFA-SODQHWRNSA-N	533.544	3.443	5	50	KGBA	
Cc1nn(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12	59586978	RSYXKYQVIVRUJS-UHFFFAOYSA-N	523.546	3.252	5	50	KGBA	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	150662725	TUDSDIBZKDVZEI-WTWMYVDVSA-N	675.739	3.122	5	50	KGBA	
CC(=O)c1cccc(NC(=O)C(=O)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])N=C2c2ccccc2)c1	104194475	SPXRAGUXOXIXIX-OAQYLSRUSA-N	515.438	3.281	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O	252346796	CWAFBVSSLNKRAU-OBWDDDHRSA-N	549.543	3.143	5	50	KGBA	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	150662724	TUDSDIBZKDVZEI-TWRBBEJXSA-N	675.739	3.122	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl	22033627	KEHUXHQPWWQGQM-JCAJYURWSA-N	513.959	3.369	5	50	KGBA	
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12)N1CC[C@@]2(O)CCCC[C@H]2C1	888105619	VDTCPNSEQMKMAU-IDDVAGJSSA-N	518.614	3.075	5	50	KGBA	
COc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1	16399336	XNKHURDUGNFFTC-UHFFFAOYSA-N	509.540	3.344	5	50	KGBA	
CC(=O)c1cccc(NC(=O)C(=O)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])N=C2c2ccccc2)c1	104194470	SPXRAGUXOXIXIX-NRFANRHFSA-N	515.438	3.281	5	50	KGBA	
Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccc([N+](=O)[O-])cc1)n2Cc1cccc(Br)c1	8642808	IIVGJEFIMUCZRW-UHFFFAOYSA-N	530.360	3.117	5	50	KGBA	biogenic
CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	9305208	CDMYWLCRLFNWOU-UHFFFAOYSA-N	514.564	3.193	5	50	KGBA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n32)ccc1OC(C)=O	101129358	BPEBYIWBRWKOPB-YXDQGSNCSA-N	565.604	3.277	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	1127713	AHHWJXWLNSYHQJ-UHFFFAOYSA-N	517.491	3.348	5	50	KGBA	
O=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	150392130	PCGMEMAUJLVAKJ-KYJUHHDHSA-N	727.687	3.138	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	245309441	CWAFBVSSLNKRAU-XAOHGYBUSA-N	549.543	3.143	5	50	KGBA	
O=C(NCCc1ccc(Cl)cc1)C(=O)[C@H]1C(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	100742102	BUJTWSHWSIAUMH-NRFANRHFSA-N	518.913	3.179	5	50	KGBA	
CCOC(=O)C1=C(C)[C@@]2(Br)[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]12	245232077	PCQAJIXJKDNXLV-WVTMUAPCSA-N	667.425	3.461	5	50	KGBA	
COc1cc(CN2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@@H]43)C2=O)cc(OC)c1	245325181	CVQFWTGDVCKCAV-JLJFWFJYSA-N	524.530	3.256	5	50	KGBA	
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	85590779	UMCMPZBLKLEWAF-QSAZUQHXSA-O	615.898	3.225	5	50	KGBA	in-vitro
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@@](C)(O)[C@H]3O)c21	38945315	OMDANBMKOUVKAG-WZNMFJNZSA-N	508.523	3.398	5	50	KGBA	biogenic,in-vitro
COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN2CCOCC2)cc1	59821272	BNMXHVBMXCROGC-PLRJNAJWSA-N	534.569	3.473	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccccc1	100942448	PPPUNKUSHURUJC-WSDUQJHMSA-N	544.383	3.175	5	50	KGBA	
COc1ccc(CCN2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@H]43)C2=O)cc1	245324829	AEPWCAQCZHVLSJ-XKUOLTRDSA-N	508.531	3.290	5	50	KGBA	
CC(C)C[C@H](NC(=O)OC(C)(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	150662727	OBZBJGBEZKOWAN-WIHCDAFUSA-N	774.872	3.265	5	50	KGBA	
C[C@H](NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1cc(F)ccc1N1CCC(O)CC1	2325776667	JBEDZXIIOZZBDT-AWEZNQCLSA-N	500.556	3.466	5	50	KGBA	
COc1ccc(CCN2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@@H]43)C2=O)cc1	245324827	AEPWCAQCZHVLSJ-FEXQNWGNSA-N	508.531	3.290	5	50	KGBA	
COC(=O)C1=CN(CCc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1	1141070	AVOYMNQURXXXNJ-UHFFFAOYSA-N	528.514	3.082	5	50	KGBA	
CC(=O)Nc1ccc(S(=O)(=O)N(c2cc([N+](=O)[O-])ccc2F)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	2759301	NHRKCHSCOBHNFN-UHFFFAOYSA-N	550.546	3.235	5	50	KGBA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)ccc1OC(C)=O	101129281	QAQJSEUHTOVRES-RLGZEVEKSA-N	565.604	3.277	5	50	KGBA	
O=C(NCc1cccc(Cl)c1)C(=O)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104194394	ZPBAYPRAQVYUFQ-HXUWFJFHSA-N	521.873	3.409	5	50	KGBA	
NCc1cn(-c2cccc(CNC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)nn1	2325879086	HFNGGJVIDGHBOT-UHFFFAOYSA-N	505.922	3.470	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	245311341	NUBVRMKFFZDWDT-YDXRHMNESA-N	551.559	3.293	5	50	KGBA	
O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	2871768	BLKOEHZDOCQCNX-UHFFFAOYSA-N	505.508	3.202	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OCC	2904203	QYAJGZRWQXZXAS-LJJBLSSYSA-N	523.567	3.114	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O	245309439	CWAFBVSSLNKRAU-QWPFQWAGSA-N	549.543	3.143	5	50	KGBA	
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@H](O)[C@@](C)(O)[C@@H]3O)c21	5497006	OMDANBMKOUVKAG-AGJBZUSPSA-N	508.523	3.398	5	50	KGBA	biogenic,in-vitro
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCCN1CCOCC1	38154604	FYOQHCKIWSPUFH-UHFFFAOYSA-N	544.461	3.157	5	50	KGBA	
CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	245311989	RLEROXCDBSOSTQ-HGPRPZRGSA-N	521.533	3.285	5	50	KGBA	
CC(=O)OC[C@@H]1O[C@@H](Oc2cc3oc(=O)c4ccccc4c3cc2Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	253503831	XXRPMXPYXTZFAD-GAYSTUHSSA-N	576.938	3.062	5	50	KGBA	
N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	334158229	ZRIKHBRMNSFOSS-UHFFFAOYSA-N	561.536	3.028	5	50	KGBA	
COc1ccc(CCN2C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@H]43)C(=O)N=C2O)cc1OC	229995830	KQVPPEGEHAPOCW-HOFKKMOUSA-N	522.558	3.429	5	50	KGBA	
COc1ccc(OC)c(-n2c(=O)c3ccc4c(=O)n(-c5cc(OC)ccc5OC)c(=O)c5ccc(c2=O)c3c45)c1	1108153	VKHFHRNDRSIUBU-UHFFFAOYSA-N	538.512	3.078	5	50	KGBA	
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C[C@](C)(O)[C@@H]6C(C)=O)c23)c54	104784453	VANSZAOQCMTTPB-RNAHPLFWSA-N	546.528	3.321	5	50	KGBA	biogenic
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	226722475	WZMALAQTTWYBPH-GPXOXTDOSA-N	523.509	3.266	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(SC)cc1	3001854	BIOWHHDRPACIRJ-HSELDNCXSA-N	539.591	3.157	5	50	KGBA	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1	59603330	RTGDCQAKJIQPKS-UHFFFAOYSA-N	587.563	3.019	5	50	KGBA	
O=c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(=O)n2nc1Cc1ccccc1	2287318	OFQQFWTUEUSDHS-JLPGSUDCSA-N	534.557	3.411	5	50	KGBA	
COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	853208	WTNCQMJRJLLXFO-UHFFFAOYSA-N	515.544	3.132	5	50	KGBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O	16226971	BFSWIJNJOBAHSH-UHFFFAOYSA-N	504.565	3.071	5	50	KGBA	
COc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCN2CCOCC2)cc1	22215555	IJORLHVDTPPHBH-MOHJPFBDSA-N	520.542	3.083	5	50	KGBA	
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@H](C(C)=O)[C@@](C)(O)C2	100151656	BQJKVFXDDMQLBE-QCDSWUKFSA-N	546.528	3.321	5	50	KGBA	biogenic
CN(CCSc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	101385166	GFVKLFJGKBTBCW-UHFFFAOYSA-N	513.357	3.364	5	50	KGBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1	230074814	WZMALAQTTWYBPH-CAOCKLPOSA-N	523.509	3.266	5	50	KGBA	
C[C@@H](NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1cc(F)ccc1N1CCC(O)CC1	2325776668	JBEDZXIIOZZBDT-CQSZACIVSA-N	500.556	3.466	5	50	KGBA	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)ccc1OC(C)=O	100840062	UJUOVZVNZNSBQN-RLGZEVEKSA-N	565.604	3.277	5	50	KGBA	
CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2cccc([N+](=O)[O-])c2)cc1	11859481	XZWCVNVVSQVBRU-QFIPXVFZSA-N	506.519	3.216	5	50	KGBA	
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N=C(O)N(c4ccc(Cl)cc4)C3=O)[C@H]2C1	245326065	ITSVQLVGGODNFB-WFMZCPCXSA-N	526.933	3.426	5	50	KGBA	
C[C@@H]1O[C@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)[C@@H]12	248043184	UKAOQJRIRRTVIA-NOIAWWCKSA-N	529.347	3.165	5	50	KGBA	
Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Br)n2C)cc1[N+](=O)[O-]	2867050	QSSRFXAFEVKHCD-UHFFFAOYSA-N	519.381	3.455	5	50	KGBA	
O=C(CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	150392131	PCGMEMAUJLVAKJ-IHLOFXLRSA-N	727.687	3.138	5	50	KGBA	
Cc1c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	2930884	VCXPTJSNHLSURR-UHFFFAOYSA-N	521.555	3.227	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(SC)cc1	59832210	FPBHAZCDWQCGHX-VVOOWDFBSA-N	555.634	3.446	5	50	KGBA	
CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1	16399471	ILMJZJFCSDJCCA-UHFFFAOYSA-N	501.971	3.396	5	50	KGBA	
O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1	169293448	MWFFXGVMTFYORY-GPXOXTDOSA-N	523.509	3.266	5	50	KGBA	
O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(OC(=O)c2ccco2)cc1	101149606	AOMAACJHLDXTGQ-CWGXUGAXSA-N	555.499	3.454	5	50	KGBA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1	2059006	BQIXLLKPAYRUIB-AFHVAHMMSA-N	586.420	3.394	5	50	KGBA	
Cc1c(C2(c3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)Nc3ccc([N+](=O)[O-])cc32)c(=O)n(-c2ccccc2)n1C	4020824	CRDZQAQNTWZTTN-UHFFFAOYSA-N	550.575	3.477	5	50	KGBA	
COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5)C[C@H]43)C2=O)cc1	230055754	WZRZQGAKQAARFH-SVEHJYQDSA-N	541.564	3.120	5	50	KGBA	
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N=C1c1ccccc1	104194435	AAWHETJLYYYSAI-FQEVSTJZSA-N	532.425	3.295	5	50	KGBA	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	101130442	JJHODRHYZNZABE-ZMIGGIFCSA-N	589.582	3.145	5	50	KGBA	
O=C(CSc1nn2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nnc2s1)Nc1cccc([N+](=O)[O-])c1	33353906	XZVOEECVUCFFRS-UHFFFAOYSA-N	546.572	3.464	5	50	KGBA	
CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1	59616727	QJSRBULTNIDQTN-UHFFFAOYSA-N	529.600	3.063	5	50	KGBA