smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1[N+](=O)[O-]	409045500	YUFHTVSSMUGXET-MXTNKPTQSA-N	474.378	0.785	5	40	JCBB	
Cc1cccn2c(=O)c3cc(C(=O)N4CCOCC4)c(=N)n(CCN4CCOCC4)c3nc12	2696020	QZHFOGFIUGWWPO-UHFFFAOYSA-N	452.515	0.242	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8386943	KWXPLJIDJJVJDZ-TWHPPBISSA-N	496.425	0.408	5	40	JCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc([N+](=O)[O-])cc1	9530554	DNEOXRZKFAPMPA-IAGOWNOFSA-N	453.459	0.913	5	40	JCBB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cn2nc3n(c2=O)CCCCC3)CC1	14020383	BERNOZQTYRMTCL-UHFFFAOYSA-N	450.521	0.952	5	40	JCBB	
COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	9600330	BSCJSRUGUSVOTL-LJQANCHMSA-N	492.510	0.426	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2[N+](=O)[O-])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	22064736	HANQNSOXWBEEGZ-JAZQRGJZSA-N	468.415	0.630	5	40	JCBB	biogenic
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]	9130979	YVCWZDOCDLPJDW-AWEZNQCLSA-N	476.577	0.755	5	40	JCBB	
COC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1	36043367	ACCDHUQDBZGLCH-NVXWUHKLSA-N	452.489	0.333	5	40	JCBB	
O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1	12554315	JSFCGKUXSQPFSZ-MRXNPFEDSA-N	466.516	0.151	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12379902	SXIYJUPHOFISBV-TWHPPBISSA-N	496.425	0.408	5	40	JCBB	
CC(=O)N[C@H]1[C@@H](Oc2cccc([N+](=O)[O-])c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9404583	ILEVPXNXDNEOOE-UTBUEMAESA-N	468.415	0.630	5	40	JCBB	
Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ccc21	27914749	PCYHVXZFUBMBET-UHFFFAOYSA-N	459.484	0.932	5	40	JCBB	
O=C(NCc1ccc(F)cc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600314	UJXKPOQEAFDRNH-QGZVFWFLSA-N	466.447	0.514	5	40	JCBB	
O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	9283471	RMBYBKGWVKQYQE-UHFFFAOYSA-N	458.452	0.724	5	40	JCBB	
O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)OC[C@@H]1CCCO1	12136997	NSMHWBBYBMRFTI-LSDHHAIUSA-N	450.473	0.522	5	40	JCBB	
O=C(COC(=O)CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)NC1CC1	9285566	NNGVLUFWULMNMP-UHFFFAOYSA-N	452.445	0.900	5	40	JCBB	
CS(=O)(=O)N(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1	9667748	CRIAYRUATBBREZ-UHFFFAOYSA-N	482.540	0.894	5	40	JCBB	
O=C(CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)NC1CC1	12523376	LAUMVKGQTJJFEL-UHFFFAOYSA-N	495.558	0.227	5	40	JCBB	
COCCCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCCN2CCOCC2)c1=N	16750708	WLVQZLPSNYLLOF-UHFFFAOYSA-N	468.558	0.926	5	40	JCBB	
COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	9600327	MBJAAAXGLRWADH-SFHVURJKSA-N	478.483	0.383	5	40	JCBB	
COc1ccc(C(=O)NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1	9666396	JHIRJDDCHUZIIL-UHFFFAOYSA-N	495.466	0.780	5	40	JCBB	
Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21	15936511	RDNAXDDXGRTCSE-UHFFFAOYSA-N	475.483	0.783	5	40	JCBB	
C[C@@H](CNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])CN1CCN(C)CC1	40149300	GOBKZZGJUULFEY-KRWDZBQOSA-N	454.597	0.826	5	40	JCBB	
CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]	9672392	ILLRMIJLZVHBTI-UHFFFAOYSA-N	494.482	0.527	5	40	JCBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	16013153	CNKARZOIRSPSBG-ASLVLFSISA-N	479.449	0.794	5	40	JCBB	
CCCN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1	12877911	UNCOGODWGYYWLX-CYBMUJFWSA-N	473.529	0.755	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](n2cnc(Br)c2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13284877	ZBWAMNZHXLPXBJ-NJBDSQKTSA-N	450.198	0.878	5	40	JCBB	
CN(C)CCNS(=O)(=O)c1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])c1	9127518	AUIJHBRFJJJVRY-UHFFFAOYSA-N	471.561	0.737	5	40	JCBB	
CC(=O)O[C@H](COc1ccc([N+](=O)[O-])cc1)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	9144907	QVFXHHVGRIDFNQ-INIZCTEOSA-N	488.457	0.179	5	40	JCBB	
O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1N1CCN(c2ccccn2)CC1	23425999	GWTYNJBZVBEVSH-UHFFFAOYSA-N	476.559	0.927	5	40	JCBB	
CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)[C@H]2COc3ccccc3O2)cc1[N+](=O)[O-]	3305657	CDXWXZMZXRYSAZ-OAHLLOKOSA-N	464.408	0.638	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	22064770	IMQGAARHTLJIRK-UHZRXMQZSA-N	468.415	0.630	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1cccc([N+](=O)[O-])c1	12493181	HGXRAUFWURMKDN-RCCFBDPRSA-N	454.388	0.892	5	40	JCBB	
NC(=O)[C@@H]1CCCN1C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	24749847	QXQHJTYYRMEIQD-SFHVURJKSA-N	495.558	0.308	5	40	JCBB	
CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CC[N+](C)(C)CC)C(=O)[C@@H]2[C@H]31	106533463	PWNGIADIHAZWHA-POGUXHMRSA-N	472.630	0.443	5	40	JCBB	
COC(=O)[C@]1(Oc2ccccc2[N+](=O)[O-])OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16321764	HLSSJCFOUOMDOX-VXNCWWDNSA-N	455.372	0.668	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])o2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4293462	OOJDJAVSXPLUCF-IIZQIQNSSA-N	486.386	0.001	5	40	JCBB	
O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1	12554317	JSFCGKUXSQPFSZ-INIZCTEOSA-N	466.516	0.151	5	40	JCBB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)CC1	22610476	BBKXYQRUDNROKJ-NSHDSACASA-N	455.431	0.444	5	40	JCBB	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCN(CCO)CC4)nn3)CC2)cc1	23006368	TTWBYUPCIBRQGA-UHFFFAOYSA-N	477.547	0.010	5	40	JCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H]2SC1	10127202	MSWGBJHILDTDID-BLLLJJGKSA-N	466.384	0.418	5	40	JCBB	
Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)n2C	408542271	IBIXUTIDWOXKBG-UHFFFAOYSA-N	476.519	0.477	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1cccc([N+](=O)[O-])c1	12493199	HGXRAUFWURMKDN-OKZBNKHCSA-N	454.388	0.892	5	40	JCBB	
CC(C)N(C(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)C	8693927	VSXFOHDDTFVKFK-HOCLYGCPSA-N	457.505	0.907	5	40	JCBB	
Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2C[C@H](O)COc1ccc([N+](=O)[O-])cc1	1814537	QFAAKLHXFRMFHA-HNNXBMFYSA-N	481.421	0.991	5	40	JCBB	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CNCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CNC2)cc1	8739017	ASCSAYFKXRDKTN-UHFFFAOYSA-N	486.488	0.207	5	40	JCBB	
COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	9600331	BSCJSRUGUSVOTL-IBGZPJMESA-N	492.510	0.426	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccccc1[N+](=O)[O-]	8770514	HANQNSOXWBEEGZ-MDMHHNQBSA-N	468.415	0.630	5	40	JCBB	
CC(=O)N[C@H]1[C@H](Oc2cccc([N+](=O)[O-])c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8834000	ILEVPXNXDNEOOE-LASHMREHSA-N	468.415	0.630	5	40	JCBB	biogenic
CCOC(=O)C1=C(COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)NC(=O)N[C@H]1C	9128673	LJAQDVJBOVDABL-JTQLQIEISA-N	460.399	0.643	5	40	JCBB	
COC(=O)[C@]1(Oc2cccnc2[N+](=O)[O-])OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16321766	QQVLBWOCSQUFMK-BSXFFOKHSA-N	456.360	0.063	5	40	JCBB	
CN1C(=O)C(C(c2ccccc2[N+](=O)[O-])C2C(=O)N(C)C(=S)N(C)C2=O)C(=O)N(C)C1=S	9263233	AWYOAKINFBFOBL-UHFFFAOYSA-N	477.524	0.341	5	40	JCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1	9530552	DNEOXRZKFAPMPA-SJORKVTESA-N	453.459	0.913	5	40	JCBB	
O=C(OCC(=O)N1CCc2ccccc21)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	9630854	VYWBQHLPMPVAMX-YJBOKZPZSA-N	475.479	0.851	5	40	JCBB	
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CCS(=O)(=O)C1	8826153	YGGVXNPFMMJTDB-CYBMUJFWSA-N	497.507	0.856	5	40	JCBB	
O=C1O[C@@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1=O	104247061	IPGYIDVVHAVPDX-GOFCXKROSA-N	496.340	0.790	5	40	JCBB	
Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	6444880	QFAAKLHXFRMFHA-OAHLLOKOSA-N	481.421	0.991	5	40	JCBB	
CCOC(=O)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1	9493033	DQLXWZBEHFZJBO-UHFFFAOYSA-N	480.455	0.814	5	40	JCBB	
CCCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1	40088496	NIDKWEOCJMEQIG-INIZCTEOSA-N	488.588	0.880	5	40	JCBB	
N=c1c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1	8663648	QKYVTGWKHHPHKN-MRXNPFEDSA-N	452.515	0.370	5	40	JCBB	
CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCCC(C)C)cc1[N+](=O)[O-]	9512124	BKVNFKUQOFCSAA-UHFFFAOYSA-N	459.481	0.330	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	22064766	IMQGAARHTLJIRK-UJMXGEILSA-N	468.415	0.630	5	40	JCBB	
CC(=O)N[C@H]1[C@H](Oc2ccccc2[N+](=O)[O-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12660243	HANQNSOXWBEEGZ-LASHMREHSA-N	468.415	0.630	5	40	JCBB	biogenic,in-vitro
Cc1ccc2nc3c(cc(C(=O)NCCN4CCOCC4)c(=N)n3C[C@H]3CCCO3)c(=O)n2c1	16742642	MSEQVXGVIQAYBF-QGZVFWFLSA-N	466.542	0.678	5	40	JCBB	
Cn1c(=O)c2c(-c3cc([N+](=O)[O-])ccc3Br)n(C(CO)(CO)CO)cc2n(C)c1=O	9348509	JCQYUOCYDQEESF-UHFFFAOYSA-N	483.275	0.049	5	40	JCBB	
O=C1NC(=O)C2(C(=O)N1)[C@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N[C@H]2c1ccc([N+](=O)[O-])cc1	72370076	BBRUKVSIOUBQRJ-KBPBESRZSA-N	454.355	0.951	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](n2nc([N+](=O)[O-])nc2Br)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4964060	QOBHHINIHFCPMZ-XWLWVQCSSA-N	451.186	0.273	5	40	JCBB	
NS(=O)(=O)c1ccc(OCCCOc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	4016738	OTEFKDCWLTWXHP-UHFFFAOYSA-N	476.445	0.646	5	40	JCBB	
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)N[C@H]1CCS(=O)(=O)C1	8826154	YGGVXNPFMMJTDB-ZDUSSCGKSA-N	497.507	0.856	5	40	JCBB	
CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)cc1[N+](=O)[O-]	3305658	CDXWXZMZXRYSAZ-HNNXBMFYSA-N	464.408	0.638	5	40	JCBB	
COc1cc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	16009773	ZVKGSRZKGQUDRS-MMIUGGTDSA-N	479.449	0.712	5	40	JCBB	
NC(=O)[C@H]1CCCN1C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	24749852	QXQHJTYYRMEIQD-GOSISDBHSA-N	495.558	0.308	5	40	JCBB	
O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	23383018	PDSBATLIAZEQRF-UHFFFAOYSA-N	465.488	0.592	5	40	JCBB	
COC(=O)[C@@H]1SC[C@@H](C(=O)OC)N1C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1	36043368	ACCDHUQDBZGLCH-RDJZCZTQSA-N	452.489	0.333	5	40	JCBB	
N=c1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1	8663647	QKYVTGWKHHPHKN-INIZCTEOSA-N	452.515	0.370	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(O)OC(C)=O	19911813	TTWMGMQOXJAIJQ-OMZCGLGVSA-N	485.398	0.377	5	40	JCBB	
O=c1cc2ncc(-c3[nH]nc(-c4n[nH]c(-c5cnc6cc(=O)[nH]n6c5)c4[N+](=O)[O-])c3[N+](=O)[O-])cn2[nH]1	8763917	DUSYFQZLFGHDFT-UHFFFAOYSA-N	490.356	0.622	5	40	JCBB	
CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]	9512118	QRJLLZKCLSQUQZ-UHFFFAOYSA-N	480.455	0.503	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13301304	SXIYJUPHOFISBV-RFBJODPTSA-N	496.425	0.408	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8854703	JQMMGKHXZTXALX-BZSNNMDCSA-N	454.388	0.892	5	40	JCBB	
O=C(C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)OC[C@@H]1CCCO1	12136996	NSMHWBBYBMRFTI-GJZGRUSLSA-N	450.473	0.522	5	40	JCBB	
O=C1NC(=O)C2(C(=O)N1)[C@H](c1cccc([N+](=O)[O-])c1)NC(=O)N[C@@H]2c1cccc([N+](=O)[O-])c1	12563443	SMMMNTDCNCYPPT-OKILXGFUSA-N	454.355	0.951	5	40	JCBB	
COC(=O)c1ccc(N2C(=O)C[C@@H](NCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1	18093513	WTLKANULGBLPGX-HXUWFJFHSA-N	495.492	0.952	5	40	JCBB	
CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]	9512155	XJTBQWFHLACBKH-UHFFFAOYSA-N	480.455	0.850	5	40	JCBB	
C[C@H](CNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])CN1CCN(C)CC1	40149301	GOBKZZGJUULFEY-QGZVFWFLSA-N	454.597	0.826	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](n2cnc([N+](=O)[O-])c2Br)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4877261	KWZVMAYKLHVMRZ-YAMSLAJTSA-N	450.198	0.878	5	40	JCBB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21	22610520	ZKHFQGYRPIUEEX-CYBMUJFWSA-N	469.458	0.753	5	40	JCBB	
CCOCCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc21	9134276	ZGALZLGOUPFNDY-UHFFFAOYSA-N	454.531	0.617	5	40	JCBB	
COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2nc1O	102921183	QCGOBUIZJGXCQS-AWEZNQCLSA-N	481.377	0.376	5	40	JCBB	
COC(=O)[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	88466463	UPRXFWNZWWKSQU-RXYDEIHYSA-N	455.372	0.667	5	40	JCBB	
O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C(=O)N1	36329036	NQVBKBOZYNJYSB-IBGZPJMESA-N	479.449	0.923	5	40	JCBB	
CCN(CC)S(=O)(=O)N1CCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	48261590	UZHBYUCHWOKMQK-UHFFFAOYSA-N	455.537	0.776	5	40	JCBB	
O=C(C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1)OC[C@H]1CCCO1	9910547	RNTVHLVRYJHPAQ-CABCVRRESA-N	450.473	0.522	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](Oc2cccc([N+](=O)[O-])c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	11852644	ILEVPXNXDNEOOE-CENDIDJXSA-N	468.415	0.630	5	40	JCBB	
O=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1=O	104247075	IPGYIDVVHAVPDX-NSMLZSOPSA-N	496.340	0.790	5	40	JCBB	
CN(C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1	9128973	BMZSQXRTHBMUQD-CYBMUJFWSA-N	461.518	0.404	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](n2nc([N+](=O)[O-])nc2Br)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4964063	QOBHHINIHFCPMZ-ZRUFSTJUSA-N	451.186	0.273	5	40	JCBB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	14690617	HPJHOZVFDCQSDW-UHFFFAOYSA-N	465.488	0.292	5	40	JCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]2SC1	10127203	MSWGBJHILDTDID-LRDDRELGSA-N	466.384	0.418	5	40	JCBB	
O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(S(=O)(=O)c4ccccc4)C[C@H]32)C(=O)N1	12376837	FZRIPNBNGDOHIC-KRWDZBQOSA-N	485.478	0.383	5	40	JCBB	
CC[N+](C)(C)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1[C@H]3[C@@H]2C(=O)N(CC[N+](C)(C)CC)C(=O)[C@@H]21	247657239	PWNGIADIHAZWHA-QSWMWHTMSA-N	472.630	0.443	5	40	JCBB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C	9662351	GZZRZPBKXXKAEI-UHFFFAOYSA-N	489.554	0.955	5	40	JCBB	
COc1cc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	35851613	ZVKGSRZKGQUDRS-VMSMUOKLSA-N	479.449	0.712	5	40	JCBB	
CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(S(=O)(=O)c4ccccc4)C[C@@H]32)C1=O	15023401	DKVLWVIIFPKOMX-GCJKJVERSA-N	499.505	0.725	5	40	JCBB	
COc1cc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	35851614	ZVKGSRZKGQUDRS-CMMZHZMSSA-N	479.449	0.712	5	40	JCBB	
NS(=O)(=O)c1ccc(OCCOc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	4016737	IHJCLGGMKKASSI-UHFFFAOYSA-N	462.418	0.256	5	40	JCBB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1CC(=O)NC[C@@H]1CCCO1	33551793	COOXIXHXTHLUOA-CJXGHWIWSA-N	495.941	0.939	5	40	JCBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	9330125	CNKARZOIRSPSBG-GGNOIXCSSA-N	479.449	0.794	5	40	JCBB	
CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NC2CCCC2)cc1[N+](=O)[O-]	9493508	DJFWZEJXCQRTRL-UHFFFAOYSA-N	457.465	0.226	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccccc1[N+](=O)[O-]	13775445	BZOZGZMNQBYAEL-OKZBNKHCSA-N	454.388	0.892	5	40	JCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1	18077723	FZKSGYLMZWDFJM-IAGOWNOFSA-N	453.459	0.913	5	40	JCBB	
CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C)[C@H]1CCS(=O)(=O)C1	9510760	YGAIOYUDBVJWQK-NSHDSACASA-N	470.489	0.072	5	40	JCBB	
CC[N+](C)(C)CCN1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(CC[N+](C)(C)CC)C(=O)[C@H]43)[C@H]2C1=O	247657237	PWNGIADIHAZWHA-MMPLWAHZSA-N	472.630	0.443	5	40	JCBB	
O=C1O[C@H]([C@@H]2OC(=O)C(=O)[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)C1=O	104271712	ROKGYYIXNIIKHG-FQZPYLGXSA-N	496.340	0.790	5	40	JCBB	
NS(=O)(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1	12555633	KMUWOPWROGXGRX-UHFFFAOYSA-N	483.528	0.187	5	40	JCBB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	3231087	DZUSNOPVGIMEFW-JNWKIVGTSA-N	491.522	0.840	5	40	JCBB	
COCCCNC(=O)CN1CCN(c2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])CC1	57355178	GKEJVMZHRYMQFK-UHFFFAOYSA-N	457.553	0.556	5	40	JCBB	
O=c1[nH]n2cc(-c3n[nH]c(-c4cnc5c([N+](=O)[O-])c(=O)[nH]n5c4)c3[N+](=O)[O-])cnc2c1[N+](=O)[O-]	104132582	YOKAYDJGLFBBTG-UHFFFAOYSA-N	469.290	0.140	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	90760369	IMQGAARHTLJIRK-JAZQRGJZSA-N	468.415	0.630	5	40	JCBB	
O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(S(=O)(=O)c4ccccc4)C[C@@H]32)C(=O)N1	15023691	FZRIPNBNGDOHIC-QGZVFWFLSA-N	485.478	0.383	5	40	JCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc([N+](=O)[O-])cc1	9530556	DNEOXRZKFAPMPA-DLBZAZTESA-N	453.459	0.913	5	40	JCBB	
O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1	409002756	PTEMIBIERZHPGJ-UHFFFAOYSA-N	486.437	0.480	5	40	JCBB	
CCN(C(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1	9713956	ATWAOVDTEJBISJ-LBPRGKRZSA-N	461.880	0.557	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	12379900	SXIYJUPHOFISBV-WVXKDWSHSA-N	496.425	0.408	5	40	JCBB	
COC(=O)[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	106040620	UPRXFWNZWWKSQU-DOEOUOAPSA-N	455.372	0.667	5	40	JCBB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)CC1	22610474	BBKXYQRUDNROKJ-LLVKDONJSA-N	455.431	0.444	5	40	JCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)Cn3nc([N+](=O)[O-])cc3C)[C@H]2SC1	36007504	HCPXLBBBQFNBSO-GVLSTKRJSA-N	467.460	0.038	5	40	JCBB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21	22610523	ZKHFQGYRPIUEEX-ZDUSSCGKSA-N	469.458	0.753	5	40	JCBB	
O=C(COc1ccc(Br)cc1)NCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1	15082211	UQNDPSZCXWAQEC-UHFFFAOYSA-N	494.262	0.910	5	40	JCBB	
O=C(NCCO)C1CCN(C(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1	199421175	CAOHVHWCGYEQGQ-IBGZPJMESA-N	456.455	0.528	5	40	JCBB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NCc1ccc2c(c1)OCO2	34872136	GPUILIWJYAGMQP-UHFFFAOYSA-N	462.484	0.946	5	40	JCBB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	9139644	DZUSNOPVGIMEFW-UNCYASQTSA-N	491.522	0.840	5	40	JCBB	
COC(=O)[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101178890	UPRXFWNZWWKSQU-WAXPSYRMSA-N	455.372	0.667	5	40	JCBB	
Cn1c(=O)c2c(SCC(=O)NC[C@H]3CCCO3)nc(-c3cccc([N+](=O)[O-])c3)nc2n(C)c1=O	8902736	DWUWOEDQGUBEHL-CQSZACIVSA-N	486.510	0.990	5	40	JCBB	
CCOC(=O)/C=c1/s/c(=C\c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1CC(=O)NC[C@@H]1CCCO1	33551791	COOXIXHXTHLUOA-AFQZOXAGSA-N	495.941	0.939	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])o2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	103218306	OOJDJAVSXPLUCF-NTFBLANLSA-N	486.386	0.001	5	40	JCBB	
CS(=O)(=O)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1	12542175	HJLPBELQKLLQQU-UHFFFAOYSA-N	486.484	0.041	5	40	JCBB	
Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	9600303	LHZMQXGPFYFHNZ-SFHVURJKSA-N	462.484	0.683	5	40	JCBB	
COCCCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCN2CCOCC2)c1=N	16742328	DTYJLIONOGISAQ-UHFFFAOYSA-N	454.531	0.536	5	40	JCBB	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc21	408531304	MSAHULQGTFUNBC-NVNXTCNLSA-N	461.456	0.680	5	40	JCBB	
CCN(CC)S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])CC1	9752508	PHIXETZEZKOEQL-UHFFFAOYSA-N	463.582	0.990	5	40	JCBB	
O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)OC[C@H]1CCCO1	12136999	NSMHWBBYBMRFTI-HUUCEWRRSA-N	450.473	0.522	5	40	JCBB	
COCCNS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NCCOC)ccc12	2696672	FQJUJJRSXKYOCP-UHFFFAOYSA-N	470.525	0.796	5	40	JCBB	
C[N+](C)(CCNc1nc(-c2noc(NCC[N+](C)(C)CCC(=O)O)n2)no1)CCC(=O)O	8766856	GAEIJZZIXSVPFS-UHFFFAOYSA-P	456.504	0.046	5	40	JCBB	
C[C@@H]1CC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)[C@@H]1C[N+](=O)[O-]	24988050	NSNKEKJVNXJPNA-HYVNUMGLSA-N	481.527	0.799	5	40	JCBB	
CC(=O)N[C@H]1[C@@H](Oc2ccccc2[N+](=O)[O-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	77311753	HANQNSOXWBEEGZ-WAPOTWQKSA-N	468.415	0.630	5	40	JCBB	in-vitro
C[C@@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	8633134	SVPCDZAFCVPVDK-SNVBAGLBSA-N	476.423	0.409	5	40	JCBB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)N3)CC1	22610441	DWDPEHRKUFVDOF-ZDUSSCGKSA-N	455.431	0.444	5	40	JCBB	
COc1ccc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1OC	9493056	JEMOZYDLIOYVLW-UHFFFAOYSA-N	453.429	0.899	5	40	JCBB	
CC(C)(C)C(=O)N(CNCc1cccc([N+](=O)[O-])c1)S(=O)(=O)C12CN3CN(CN(C3)C1)C2	19321820	XCAGDOYBTWVZES-UHFFFAOYSA-N	466.564	0.405	5	40	JCBB	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(C)c1=O	9128560	DMZIIDBISYHKAZ-UHFFFAOYSA-N	489.485	0.570	5	40	JCBB	
COc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	9600326	MBJAAAXGLRWADH-GOSISDBHSA-N	478.483	0.383	5	40	JCBB	
CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(S(=O)(=O)c4ccccc4)C[C@@H]32)C1=O	12416559	DKVLWVIIFPKOMX-XMSQKQJNSA-N	499.505	0.725	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8386945	KWXPLJIDJJVJDZ-WXRGLTTHSA-N	496.425	0.408	5	40	JCBB	
CCN(CC)S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	12557807	JPVRPIBJRQTPSW-UHFFFAOYSA-N	491.592	0.324	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1cccc([N+](=O)[O-])c1	9404581	ILEVPXNXDNEOOE-MDMHHNQBSA-N	468.415	0.630	5	40	JCBB	
CCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NC)c(=O)[nH]c1=O	9493813	YJYJRCCFLBPBND-UHFFFAOYSA-N	478.462	0.315	5	40	JCBB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](C(C)C)N3CCOCC3)CC2)cc1[N+](=O)[O-]	32802953	BQAOKHHMHAZRBG-LJQANCHMSA-N	499.590	0.976	5	40	JCBB	
CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	77311725	IMQGAARHTLJIRK-OBKDMQGPSA-N	468.415	0.630	5	40	JCBB	in-vitro
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccccc1[N+](=O)[O-]	8770518	HANQNSOXWBEEGZ-KNJMJIDISA-N	468.415	0.630	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2[N+](=O)[O-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	83260823	HANQNSOXWBEEGZ-USYVTKNRSA-N	468.415	0.630	5	40	JCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H]2SC1	10127200	MSWGBJHILDTDID-MLGOLLRUSA-N	466.384	0.418	5	40	JCBB	
CS(=O)(=O)c1ccc(NCCNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c([N+](=O)[O-])c1	21962325	JCOCZBWEGOGNQG-UHFFFAOYSA-N	493.454	0.860	5	40	JCBB	
CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C)[C@@H]1CCS(=O)(=O)C1	9510755	YGAIOYUDBVJWQK-LLVKDONJSA-N	470.489	0.072	5	40	JCBB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	3331774	POJSGZWHXLBNMV-UHFFFAOYSA-N	476.423	0.410	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1cccc([N+](=O)[O-])c1	9044526	HGXRAUFWURMKDN-BZSNNMDCSA-N	454.388	0.892	5	40	JCBB	
CC(=O)O[C@@H](COc1ccc([N+](=O)[O-])cc1)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	9144908	QVFXHHVGRIDFNQ-MRXNPFEDSA-N	488.457	0.179	5	40	JCBB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)cc1[N+](=O)[O-]	409045496	YUFHTVSSMUGXET-BZLDKRAPSA-N	474.378	0.785	5	40	JCBB	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CN3CN(C2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C3)cc1	19321703	CDSOSWPQBLOTJT-UHFFFAOYSA-N	498.499	0.603	5	40	JCBB	
Cn1c(=O)c2c(SCC(=O)N3CCOCC3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O	9411396	UCUDRBIVAQFEIL-UHFFFAOYSA-N	472.483	0.553	5	40	JCBB	
O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	13072987	XLDKGJZFJVYUMO-UHFFFAOYSA-N	473.467	0.964	5	40	JCBB	
O=C(C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1)OC[C@@H]1CCCO1	9910534	RNTVHLVRYJHPAQ-GJZGRUSLSA-N	450.473	0.522	5	40	JCBB	
O=[N+]([O-])c1cccc(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	16399664	YYJKDWABGHDEBE-UHFFFAOYSA-N	474.473	0.465	5	40	JCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1	18077726	FZKSGYLMZWDFJM-DLBZAZTESA-N	453.459	0.913	5	40	JCBB	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	95869673	VEDBEYLQKXTZOG-QCQGSNGOSA-N	450.496	0.031	5	40	JCBB	
Nc1ccccc1C(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@@H]1C(=O)O	28631580	ZCZHTWBKBLMIQM-RBUKOAKNSA-N	483.481	0.710	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc([N+](=O)[O-])c2Br)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4877270	KWZVMAYKLHVMRZ-BBGACYKPSA-N	450.198	0.878	5	40	JCBB	
CN(C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1	9128976	BMZSQXRTHBMUQD-ZDUSSCGKSA-N	461.518	0.404	5	40	JCBB	
Cn1nnnc1Sc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]	9663325	GKJUQRZQJVVIEV-UHFFFAOYSA-N	493.483	0.712	5	40	JCBB	
CCOC(=O)/C=c1/s/c(=C\c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1CC(=O)NC[C@H]1CCCO1	96400474	COOXIXHXTHLUOA-PWTJKBGGSA-N	495.941	0.939	5	40	JCBB	
O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	23383252	FJQSKQPVQQJKQI-UHFFFAOYSA-N	465.488	0.592	5	40	JCBB	
CC(C)N(C(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)C	3345221	VSXFOHDDTFVKFK-ZBFHGGJFSA-N	457.505	0.907	5	40	JCBB	
CS(=O)(=O)c1ccc(NCCNC(=O)CNC(=O)c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1	16784924	FHGLENTWUJGSGM-UHFFFAOYSA-N	464.456	0.685	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])o2)[C@H](OC(C)=O)[C@H]1OC(C)=O	245240153	OOJDJAVSXPLUCF-CICISYLWSA-N	486.386	0.001	5	40	JCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)Cn3nc([N+](=O)[O-])cc3C)[C@H]2SC1	36007503	HCPXLBBBQFNBSO-PIKFKHJASA-N	467.460	0.038	5	40	JCBB	
CCOCCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc21	4034728	FAGACOLOZVLICA-UHFFFAOYSA-N	468.558	0.926	5	40	JCBB	
O=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)C1=O	104271717	ROKGYYIXNIIKHG-ILWKUFEGSA-N	496.340	0.790	5	40	JCBB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1cccc([N+](=O)[O-])c1	9404582	ILEVPXNXDNEOOE-KNJMJIDISA-N	468.415	0.630	5	40	JCBB	
Cc1ccc2nc3c(cc(C(=O)NC[C@H]4CCCO4)c(=N)n3CCN3CCOCC3)c(=O)n2c1	16742322	QIOQUVCQLSXADL-QGZVFWFLSA-N	466.542	0.678	5	40	JCBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	35855620	CNKARZOIRSPSBG-IJFYOMKJSA-N	479.449	0.794	5	40	JCBB	
COC(=O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	77311841	UPRXFWNZWWKSQU-YTGMWSOZSA-N	455.372	0.667	5	40	JCBB	in-vitro
COC(=O)[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	15206671	UPRXFWNZWWKSQU-SEFVSHJNSA-N	455.372	0.667	5	40	JCBB	
CCOC(=O)C1CCN(S(=O)(=O)c2ccc3oc(=O)c4[nH]c(=O)c(=O)n(C)c4c3c2)CC1	9606259	CFZOVPZFCBDLKM-UHFFFAOYSA-N	463.468	0.297	5	40	JCBB	
O=C1NC(=O)C2(C(=O)N1)[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N[C@@H]2c1ccc([N+](=O)[O-])cc1	72370077	BBRUKVSIOUBQRJ-ZIAGYGMSSA-N	454.355	0.951	5	40	JCBB	
Cc1cc(=O)c(C(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nn1-c1ccccc1[N+](=O)[O-]	32754183	GLYSTNWWWSJXSC-UHFFFAOYSA-N	463.410	0.987	5	40	JCBB	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13301306	SXIYJUPHOFISBV-HZVKZAKPSA-N	496.425	0.408	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2[N+](=O)[O-])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	22064732	HANQNSOXWBEEGZ-LCWAXJCOSA-N	468.415	0.630	5	40	JCBB	biogenic
O=C(NCc1ccc(F)cc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600315	UJXKPOQEAFDRNH-KRWDZBQOSA-N	466.447	0.514	5	40	JCBB	
O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	9631165	VAQPYXQMASRLCP-DYVFJYSZSA-N	489.462	0.558	5	40	JCBB	
O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	12866235	JBNQDTCQOBTRTL-UHFFFAOYSA-N	475.458	0.977	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	12379901	SXIYJUPHOFISBV-VDRZXAFZSA-N	496.425	0.408	5	40	JCBB	
Nc1nnc2n1C(=O)C(C(C(=O)c1cccc([N+](=O)[O-])c1Cl)C1=Nc3nnc(N)n3C1=O)=N2	8655120	QDSGXJWFWUJLDI-UHFFFAOYSA-N	469.765	0.248	5	40	JCBB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1cccc([N+](=O)[O-])c1	9044534	HGXRAUFWURMKDN-SQNIBIBYSA-N	454.388	0.892	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])o2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4293465	OOJDJAVSXPLUCF-DTZRRZKCSA-N	486.386	0.001	5	40	JCBB	
O=c1c2c3nc4ccccc4nc3n(CCN3CCOCC3)c2ncn1CCN1CCOCC1	20057347	YTQRYJJOLNRKSS-UHFFFAOYSA-N	463.542	0.959	5	40	JCBB	
COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600321	GDJPMXGYEGIWCR-IBGZPJMESA-N	492.510	0.426	5	40	JCBB	
O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCCN1C(=O)CSC1=O	9963931	CMPWLKPOCXFHEU-UHFFFAOYSA-N	452.445	0.400	5	40	JCBB	
CCN(C(=O)COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9633887	FORDNSAVZWXJSF-UHFFFAOYSA-N	499.484	0.485	5	40	JCBB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n(C)c1=O	9128510	XQYJKXSXUVSPRJ-UHFFFAOYSA-N	450.795	0.177	5	40	JCBB	
COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]	14016290	XFUBFDOOAOYTLG-UHFFFAOYSA-N	472.501	0.236	5	40	JCBB	
CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12406465	IMQGAARHTLJIRK-OMQSBVIBSA-N	468.415	0.630	5	40	JCBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	9330124	CNKARZOIRSPSBG-NWBKIWMHSA-N	479.449	0.794	5	40	JCBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	8969506	WCIAQCABXJTKLA-GGNOIXCSSA-N	479.449	0.794	5	40	JCBB	
O=C(NC1CCC(O)CC1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NCCO)CC1	9206911	YUUNBMMRPULZGE-UHFFFAOYSA-N	470.548	0.819	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)OC(C)=O	37246152	TTWMGMQOXJAIJQ-FSGKZVOOSA-N	485.398	0.377	5	40	JCBB	
CCN(C(=O)COC(=O)c1ccc(Sc2nnnn2C)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1	9511210	SXZATXMBWLMXAF-GFCCVEGCSA-N	484.516	0.462	5	40	JCBB	
OC[C@H]1CC[N+]2(CCOc3cccc(OCC[N+]45CC[C@@H](O)[C@H]4[C@H](CO)CC5)c3)CC[C@@H](O)[C@@H]12	38522299	WIRNWOQFWZZVOG-ZTEFQBNESA-N	478.630	0.369	5	40	JCBB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1[N+](=O)[O-]	34253924	BZOZGZMNQBYAEL-KURKYZTESA-N	454.388	0.892	5	40	JCBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	35851874	ZOYXZFQMZCDRLT-VVSIHKJWSA-N	465.422	0.404	5	40	JCBB	
CCOc1ccccc1C(=O)NCC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	48375087	WCGJXLUHBYXPPC-UHFFFAOYSA-N	450.473	0.818	5	40	JCBB	
O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C(=O)N1	16996516	NQVBKBOZYNJYSB-LJQANCHMSA-N	479.449	0.923	5	40	JCBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	16033644	ABXKHLXFUDCSFK-WBRFWCBQSA-N	465.422	0.404	5	40	JCBB	
Cc1nn(C)c(C(=O)N2CCN(c3nc4c(C)nn(C)c4c(=O)n3C(C)C)CC2)c1[N+](=O)[O-]	28559156	FSLCHBBGLPSBFI-UHFFFAOYSA-N	457.495	0.932	5	40	JCBB	
CON(C)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1	9963401	DPSLCJZKUBGGOG-UHFFFAOYSA-N	498.539	0.923	5	40	JCBB	
O=C1O[C@@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)C1=O	104271707	ROKGYYIXNIIKHG-GOFCXKROSA-N	496.340	0.790	5	40	JCBB	
O=C(NCCO)C1CCN(C(=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1	199421184	CAOHVHWCGYEQGQ-LJQANCHMSA-N	456.455	0.528	5	40	JCBB	
Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(Cc4ccncc4)c3nc12	8439974	PIOABZWFWFENFR-UHFFFAOYSA-N	473.537	0.942	5	40	JCBB	
CC(=O)N[C@@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	6073735	IMQGAARHTLJIRK-OMZCGLGVSA-N	468.415	0.630	5	40	JCBB	
CCOC(=O)N1CCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1	32957294	ALXBPVFUNFHEQA-UHFFFAOYSA-N	454.461	0.630	5	40	JCBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	35851873	ZOYXZFQMZCDRLT-XVRHYDNXSA-N	465.422	0.404	5	40	JCBB	
O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCN1C(=O)c2ccccc2C1=O	3118056	HKQGKXQYTBSYJH-UHFFFAOYSA-N	467.346	0.531	5	40	JCBB	
COc1ccc(S(=O)(=O)NCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]	9479248	ZHTWICUGJANGHD-UHFFFAOYSA-N	486.528	0.278	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])o2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	245240152	OOJDJAVSXPLUCF-BJZZIADLSA-N	486.386	0.001	5	40	JCBB	
C[C@H](OC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1	8685579	WPWBMDKIHIRQND-OFQRWUPVSA-N	455.489	0.663	5	40	JCBB	
CC[C@@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)C1=O	13058845	MEDLNPNBQCOLBW-GOSISDBHSA-N	455.493	0.588	5	40	JCBB	
Nc1ccccc1C(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O	15657694	ZCZHTWBKBLMIQM-OALUTQOASA-N	483.481	0.710	5	40	JCBB	in-vitro
O=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	32745077	KLOIXNDCJDUVET-UHFFFAOYSA-N	456.459	0.727	5	40	JCBB	
CC(C)CN1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1	32863568	SVZGJUIRTVSALP-GOSISDBHSA-N	469.564	0.968	5	40	JCBB	
Nc1ccccc1C(=O)NCC(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O	28631587	ZCZHTWBKBLMIQM-MOPGFXCFSA-N	483.481	0.710	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13301322	KWXPLJIDJJVJDZ-RFBJODPTSA-N	496.425	0.408	5	40	JCBB	
COCCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9493268	FEGMUJPQIHZZDE-UHFFFAOYSA-N	469.476	0.581	5	40	JCBB	
COc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1	16215649	RCCRWLRPOVZMAN-UHFFFAOYSA-N	482.427	0.650	5	40	JCBB	
COc1ccc(NC(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	9662134	MJZBQLQPUUYNRT-PBHICJAKSA-N	479.467	0.909	5	40	JCBB	
Cc1ccc2nc3c(cc(C(=O)NC[C@@H]4CCCO4)c(=N)n3CCN3CCOCC3)c(=O)n2c1	16742321	QIOQUVCQLSXADL-KRWDZBQOSA-N	466.542	0.678	5	40	JCBB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc([N+](=O)[O-])cc1	6073727	IMQGAARHTLJIRK-KNJMJIDISA-N	468.415	0.630	5	40	JCBB	
CCN(C(=O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1	12537469	ATWAOVDTEJBISJ-GFCCVEGCSA-N	461.880	0.557	5	40	JCBB	
O=C(c1nnn2c1sc1c(C(=O)N3CCOCC3)nnn1c1ccccc12)N1CCOCC1	1409556	XHTBFZPSQGMYLQ-UHFFFAOYSA-N	468.499	0.494	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12379903	SXIYJUPHOFISBV-WXRGLTTHSA-N	496.425	0.408	5	40	JCBB	
O=c1c2cc3c(=O)n(-c4ccc([N+](=O)[O-])cn4)c(=O)c3cc2c(=O)n1-c1ccc([N+](=O)[O-])cn1	13954986	QDNNNJBWPGCLEE-UHFFFAOYSA-N	460.318	0.497	5	40	JCBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	35889565	ABXKHLXFUDCSFK-VVSIHKJWSA-N	465.422	0.404	5	40	JCBB	
O=C1O[C@H]([C@@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1=O	104247066	IPGYIDVVHAVPDX-FQZPYLGXSA-N	496.340	0.790	5	40	JCBB	
O=C(C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)OC[C@H]1CCCO1	12136998	NSMHWBBYBMRFTI-CABCVRRESA-N	450.473	0.522	5	40	JCBB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1[N+](=O)[O-]	8816909	BZOZGZMNQBYAEL-SQNIBIBYSA-N	454.388	0.892	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1	13371187	JQMMGKHXZTXALX-OKZBNKHCSA-N	454.388	0.892	5	40	JCBB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(N)=O)c([N+](=O)[O-])c3)C2=O)o1	108019562	QGKLWGDAIXABTC-XGICHPGQSA-N	474.382	0.940	5	40	JCBB	
O=c1nc(O)c([N+](=O)[O-])cn1C(=C(Cl)Br)n1cc([N+](=O)[O-])c(O)nc1=O	8934182	GKJNFEHCZGXDCM-UHFFFAOYSA-N	451.533	0.110	5	40	JCBB	
C[N+](C)(C)CCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1	8655474	NZCQWOIOZLKJHJ-WCQYABFASA-O	457.337	0.460	5	40	JCBB	
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1	10637100	UGIGMQPYXWKNSI-UHFFFAOYSA-N	475.527	0.890	5	40	JCBB	
CCN(C(=O)COC(=O)c1ccc(Sc2nnnn2C)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1	9511211	SXZATXMBWLMXAF-LBPRGKRZSA-N	484.516	0.462	5	40	JCBB	
CCCn1c(N2CCN(C(=O)c3c([N+](=O)[O-])c(C)nn3C)CC2)nc2c(C)nn(C)c2c1=O	28559217	XNUMZONJMXFXEE-UHFFFAOYSA-N	457.495	0.761	5	40	JCBB	
O=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)C1=O	104271722	ROKGYYIXNIIKHG-NSMLZSOPSA-N	496.340	0.790	5	40	JCBB	
CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(CC[N+](C)(C)CC)C(=O)[C@@H]3[C@H]12	100739894	PWNGIADIHAZWHA-HADRDDKBSA-N	472.630	0.443	5	40	JCBB	
CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)Cc2ccccc2)cc1[N+](=O)[O-]	9963324	AUTKZWLXZYYSQG-UHFFFAOYSA-N	478.483	0.368	5	40	JCBB	
C[C@@H]1CC(=O)[C@H](CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)[C@@H]1C[N+](=O)[O-]	24988057	NSNKEKJVNXJPNA-DJIMGWMZSA-N	481.527	0.799	5	40	JCBB	
CC[N+](C)(C)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CC[N+](C)(C)CC)C(=O)[C@@H]2[C@H]31	100739889	PWNGIADIHAZWHA-UDWPLSEGSA-N	472.630	0.443	5	40	JCBB	
O=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1=O	104247071	IPGYIDVVHAVPDX-ILWKUFEGSA-N	496.340	0.790	5	40	JCBB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	9139649	DZUSNOPVGIMEFW-ZLVVJVQDSA-N	491.522	0.840	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])o2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4293463	OOJDJAVSXPLUCF-VNDHCKRVSA-N	486.386	0.001	5	40	JCBB	
Cn1c(=O)c(=O)[nH]c2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3c21	9561390	CIOVPROZMPKGSC-UHFFFAOYSA-N	468.491	0.844	5	40	JCBB	
CN1CCN(S(=O)(=O)c2ccc(N3CCC(NS(C)(=O)=O)CC3)c([N+](=O)[O-])c2)CC1	36394714	MRAPGSBYFZWREY-UHFFFAOYSA-N	461.566	0.049	5	40	JCBB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)N3)CC1	22610439	DWDPEHRKUFVDOF-CYBMUJFWSA-N	455.431	0.444	5	40	JCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)Cn3nc([N+](=O)[O-])cc3C)[C@H]2SC1	36007505	HCPXLBBBQFNBSO-ZSVHLMMYSA-N	467.460	0.038	5	40	JCBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	102885437	ABXKHLXFUDCSFK-UDBGPPTHSA-N	465.422	0.404	5	40	JCBB	
O=C(OCC(=O)N1CCc2ccccc21)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	9630855	VYWBQHLPMPVAMX-QAPCUYQASA-N	475.479	0.851	5	40	JCBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	102890365	ZOYXZFQMZCDRLT-UDBGPPTHSA-N	465.422	0.404	5	40	JCBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	35889788	WCIAQCABXJTKLA-IJFYOMKJSA-N	479.449	0.794	5	40	JCBB	
CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccc(NC)c([N+](=O)[O-])c2)c(=O)[nH]c1=O	19049954	IKSMOMCAIFTOTR-UHFFFAOYSA-N	492.489	0.705	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)OC(C)=O	37246151	TTWMGMQOXJAIJQ-CXQPBAHBSA-N	485.398	0.377	5	40	JCBB	
CCC[C@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)C1=O	13097692	KZLGKPLOJDMAMJ-CQSZACIVSA-N	455.493	0.588	5	40	JCBB	
Cn1c([N+](CCO)(Cc2ccccc2)c2nc3ncn(C)c3c(=O)n2C)nc2ncn(C)c2c1=O	1298436	RUTIAYXQDGWHCO-UHFFFAOYSA-N	476.521	0.479	5	40	JCBB	
CCOC(=O)[C@@H]1S[C@H](NC(=O)Cn2cnc([N+](=O)[O-])c2[N+](=O)[O-])[C@@H](C(=O)OCC)[C@@H]1C	12849491	WOLZUDKQLHIGBD-MGAJZRQESA-N	459.437	0.636	5	40	JCBB	
Cn1c(=O)c(C(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c(N)n(Cc2ccccc2)c1=O	3408361	QGNYODVYCYFGED-UHFFFAOYSA-N	495.448	0.242	5	40	JCBB	
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21	38828098	WFGMUBUIOWKAPH-ZDUSSCGKSA-N	469.458	0.753	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc([N+](=O)[O-])c2Br)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4877265	KWZVMAYKLHVMRZ-AYGWYOGXSA-N	450.198	0.878	5	40	JCBB	
O=[N+]([O-])c1ccccc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224454433	LWJTXLMUBTYXBO-UHFFFAOYSA-N	471.513	0.973	5	40	JCBB	
O=[N+]([O-])c1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224455405	ZRJJVEQPLDFLDY-UHFFFAOYSA-N	471.513	0.973	5	40	JCBB	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13301324	KWXPLJIDJJVJDZ-HZVKZAKPSA-N	496.425	0.408	5	40	JCBB	
O=[N+]([O-])c1ccc(NC(=S)NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	9310304	LGJLVKAZIWCYKM-UHFFFAOYSA-N	461.508	0.767	5	40	JCBB	
O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1)OC[C@H]1CCCO1	9910554	RNTVHLVRYJHPAQ-HUUCEWRRSA-N	450.473	0.522	5	40	JCBB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n1CC(=O)NC[C@H]1CCCO1	53391786	COOXIXHXTHLUOA-RVIKVQSVSA-N	495.941	0.939	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](n2cnc(Br)c2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	4878175	ZBWAMNZHXLPXBJ-YAMSLAJTSA-N	450.198	0.878	5	40	JCBB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1	40040468	NUFQOBQASNKOBE-UHFFFAOYSA-N	455.518	0.866	5	40	JCBB	
O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1)OC[C@@H]1CCCO1	9910541	RNTVHLVRYJHPAQ-LSDHHAIUSA-N	450.473	0.522	5	40	JCBB	
O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	22229413	QSIQCSMDCHLGJH-UHFFFAOYSA-N	462.484	0.913	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1	13371182	JQMMGKHXZTXALX-RCCFBDPRSA-N	454.388	0.892	5	40	JCBB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	15721753	UDNXJZIZFCZUNS-HUBLWGQQSA-N	495.489	0.911	5	40	JCBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	102890368	ZOYXZFQMZCDRLT-IYBGGQRXSA-N	465.422	0.404	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc([N+](=O)[O-])cc1	6073705	IMQGAARHTLJIRK-MDMHHNQBSA-N	468.415	0.630	5	40	JCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)Cn3nc([N+](=O)[O-])cc3C)[C@H]2SC1	36007506	HCPXLBBBQFNBSO-PHGJCAOCSA-N	467.460	0.038	5	40	JCBB	
CC(=O)N[C@@H](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	13543390	LZJMHONERNXSNV-NUXNZHGMSA-N	490.517	0.058	5	40	JCBB	
CNS(=O)(=O)c1ccc(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c([N+](=O)[O-])c1	15143782	ITKAVUOZPVPYGN-UHFFFAOYSA-N	464.529	0.895	5	40	JCBB	
Nc1ccccc1C(=O)NCC(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@@H]1C(=O)O	28631584	ZCZHTWBKBLMIQM-RTBURBONSA-N	483.481	0.710	5	40	JCBB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)cc1[N+](=O)[O-]	409045502	YUFHTVSSMUGXET-PZTGFMGMSA-N	474.378	0.785	5	40	JCBB	
Cn1c(=O)c2c(SCC(=O)NC[C@H]3CCCO3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O	11758238	JSFCDSZXRWMPPS-CQSZACIVSA-N	486.510	0.990	5	40	JCBB	
Cn1c([N+](=O)[O-])cnc1COC(=O)N1CCN(C(=O)OCc2ncc([N+](=O)[O-])n2C)CC1	13207589	FMMZXKBVMBXTDI-UHFFFAOYSA-N	452.384	0.561	5	40	JCBB	
O=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	224455326	WZGJDYVXELZHSS-UHFFFAOYSA-N	471.513	0.973	5	40	JCBB	
NC(=O)c1cc(NC(=O)Cn2c(=O)c(N3CCCC3)nc3ccc([N+](=O)[O-])cc32)cc(C(N)=O)c1	32810148	XZIPRUFYPDHFFT-UHFFFAOYSA-N	479.453	0.741	5	40	JCBB	
O=[N+]([O-])c1ccccc1S(=O)(=O)NCCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	20508240	ZEEUYOTYAKDTNY-UHFFFAOYSA-N	499.527	0.788	5	40	JCBB	
CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(CC[N+](C)(C)CC)C(=O)[C@@H]3[C@H]12	100739890	PWNGIADIHAZWHA-RMAYXJBTSA-N	472.630	0.443	5	40	JCBB	
O=C1NC(=O)C2(C(=O)N1)[C@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N[C@@H]2c1ccc([N+](=O)[O-])cc1	72370075	BBRUKVSIOUBQRJ-OKILXGFUSA-N	454.355	0.951	5	40	JCBB	
CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1[N+](=O)[O-]	9493105	GQXIBMZKMKBBRP-UHFFFAOYSA-N	471.473	0.257	5	40	JCBB	
CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1[N+](=O)[O-]	9714734	ZXHZFALCUVKKSE-UHFFFAOYSA-N	459.481	0.107	5	40	JCBB	
CC(C)CN1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1	32863566	SVZGJUIRTVSALP-SFHVURJKSA-N	469.564	0.968	5	40	JCBB	
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[nH]c(=O)c21	38828097	WFGMUBUIOWKAPH-CYBMUJFWSA-N	469.458	0.753	5	40	JCBB	
C[C@H](OC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1	13140415	WPWBMDKIHIRQND-SQWLQELKSA-N	455.489	0.663	5	40	JCBB	
C[C@H](OC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1	8685577	WPWBMDKIHIRQND-DZKIICNBSA-N	455.489	0.663	5	40	JCBB	
CC1CCN(c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2[N+](=O)[O-])CC1	9441562	MMHNNVPFYVJKRX-UHFFFAOYSA-N	459.459	0.850	5	40	JCBB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NC(=O)NCc1ccccc1	12555537	YEFFOWNUYYVITK-UHFFFAOYSA-N	461.500	0.927	5	40	JCBB	
CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	77311755	IMQGAARHTLJIRK-WAPOTWQKSA-N	468.415	0.630	5	40	JCBB	in-vitro
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])o2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	245240151	OOJDJAVSXPLUCF-AUIAMIIESA-N	486.386	0.001	5	40	JCBB	
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(NCCN(CC(C)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-]	408718214	BNUWAKDISLZXBA-UHFFFAOYSA-N	462.288	0.895	5	40	JCBB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	12585000	DZUSNOPVGIMEFW-XLKLOKRJSA-N	491.522	0.840	5	40	JCBB	
CC(=O)N[C@H]1[C@H](Oc2cccc([N+](=O)[O-])c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	11852645	ILEVPXNXDNEOOE-OMQSBVIBSA-N	468.415	0.630	5	40	JCBB	
NC(=O)c1ccc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c1	24756108	KFCMCQKKQOVDCQ-UHFFFAOYSA-N	476.467	0.907	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	8386939	KWXPLJIDJJVJDZ-WVXKDWSHSA-N	496.425	0.408	5	40	JCBB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1	10021373	SDCQCTIPGIPIMU-UHFFFAOYSA-N	492.510	0.595	5	40	JCBB	
COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1[N+](=O)[O-]	13133929	OGOIQGPUHZDJCQ-UHFFFAOYSA-N	492.466	0.800	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](n2cnc([N+](=O)[O-])c2Br)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4877268	KWZVMAYKLHVMRZ-NJBDSQKTSA-N	450.198	0.878	5	40	JCBB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	12920954	NKBKYRSRDWIDRE-UHFFFAOYSA-N	465.488	0.292	5	40	JCBB	
CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	6073711	IMQGAARHTLJIRK-UTBUEMAESA-N	468.415	0.630	5	40	JCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1	9530553	DNEOXRZKFAPMPA-IRXDYDNUSA-N	453.459	0.913	5	40	JCBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	102885441	ABXKHLXFUDCSFK-IYBGGQRXSA-N	465.422	0.404	5	40	JCBB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](C(C)C)N3CCOCC3)CC2)cc1[N+](=O)[O-]	32802951	BQAOKHHMHAZRBG-IBGZPJMESA-N	499.590	0.976	5	40	JCBB	
Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1	13526684	UGIXFGBFIOLVSE-UHFFFAOYSA-N	493.483	0.712	5	40	JCBB	
COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1	36043365	ACCDHUQDBZGLCH-DOTOQJQBSA-N	452.489	0.333	5	40	JCBB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc2[nH]c(=O)[nH]c2c1	35351363	WADKPWFZPWCTIH-UHFFFAOYSA-N	460.472	0.709	5	40	JCBB	
O=C(NCCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600319	VBCMZUUHYQKMLT-IBGZPJMESA-N	476.511	0.807	5	40	JCBB	
Cc1ccc2nc3c(cc(C(=O)NCCN4CCOCC4)c(=N)n3Cc3cccnc3)c(=O)n2c1	15952801	DPLMEXBQANOFRT-UHFFFAOYSA-N	473.537	0.942	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1[N+](=O)[O-]	8816908	BZOZGZMNQBYAEL-BZSNNMDCSA-N	454.388	0.892	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](n2nc([N+](=O)[O-])nc2Br)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4964061	QOBHHINIHFCPMZ-CHWFTXMASA-N	451.186	0.273	5	40	JCBB	
COC(=O)Cn1c(=O)c(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c(N)n(Cc2ccccc2)c1=O	8825863	LOGJSBCMOVMJRF-UHFFFAOYSA-N	483.437	0.687	5	40	JCBB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(=O)N3)CC1	22610414	OUMHOSKBCOOBGB-ZDUSSCGKSA-N	455.431	0.444	5	40	JCBB	
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)cc1[N+](=O)[O-]	409045498	YUFHTVSSMUGXET-KYFSNAEOSA-N	474.378	0.785	5	40	JCBB	
O=c1c2cc3c(=O)n(CCN4CCOCC4)ccc3nc2ccn1CCCN1CCOCC1	38829218	VDDUWSSYUBCYOE-UHFFFAOYSA-N	453.543	0.766	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	8386941	KWXPLJIDJJVJDZ-VDRZXAFZSA-N	496.425	0.408	5	40	JCBB	
CN1CCC(N(C)C(=O)CCNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	40152819	XTFDLVJYGYYSPO-UHFFFAOYSA-N	469.564	0.970	5	40	JCBB	
Cn1c(=O)c2c(SCC(=O)NC[C@@H]3CCCO3)nc(-c3cccc([N+](=O)[O-])c3)nc2n(C)c1=O	8902733	DWUWOEDQGUBEHL-AWEZNQCLSA-N	486.510	0.990	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](n2nc([N+](=O)[O-])nc2Br)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4964059	QOBHHINIHFCPMZ-VPOLOUISSA-N	451.186	0.273	5	40	JCBB	
COC(=O)c1ccc(N2C(=O)C[C@H](NCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1	101195092	WTLKANULGBLPGX-FQEVSTJZSA-N	495.492	0.952	5	40	JCBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	35889791	WCIAQCABXJTKLA-TUAQQPIHSA-N	479.449	0.794	5	40	JCBB	
O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	3381091	AIEZTTPCMHYKQV-UHFFFAOYSA-N	457.468	0.838	5	40	JCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]2SC1	10127201	MSWGBJHILDTDID-WBMJQRKESA-N	466.384	0.418	5	40	JCBB	
O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12762953	ILQAPAUOUWQGLD-UHFFFAOYSA-N	451.461	0.486	5	40	JCBB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NC(=O)NCc1ccco1	84459886	AZESKQXNTZHSDV-UHFFFAOYSA-N	451.461	0.520	5	40	JCBB	
O=C(NCCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600334	IHFRMPQCHQYRCA-GOSISDBHSA-N	462.484	0.417	5	40	JCBB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600328	ZVIXFSZENAGNBB-GOSISDBHSA-N	492.466	0.103	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])o2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4293464	OOJDJAVSXPLUCF-PVEBQJOJSA-N	486.386	0.001	5	40	JCBB	
COC(=O)c1cc([N+](=O)[O-])cn(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1=O	40051883	FPLQRNWUWMWDIL-UHFFFAOYSA-N	467.456	0.643	5	40	JCBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	16033811	WCIAQCABXJTKLA-ASLVLFSISA-N	479.449	0.794	5	40	JCBB	
CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCc2ccco2)cc1[N+](=O)[O-]	9121170	QZTVAWWLWCTKAY-UHFFFAOYSA-N	483.459	0.101	5	40	JCBB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])n(C)c1=O	9128365	DYVABTANFGNHSJ-UHFFFAOYSA-N	450.795	0.177	5	40	JCBB	
COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC(=O)NCCC(C)C)cc1[N+](=O)[O-]	9119435	XAULRCULUUBZSV-UHFFFAOYSA-N	474.492	0.687	5	40	JCBB	
O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12861458	ZAWFHKMNMABBTP-UHFFFAOYSA-N	478.483	0.451	5	40	JCBB	
CC(C)CN(C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	3413282	QHNZLNJJMTUUTB-UHFFFAOYSA-N	486.485	0.968	5	40	JCBB	
COc1cc(N2C(=O)[C@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	9320503	ZVKGSRZKGQUDRS-PXKCUTHRSA-N	479.449	0.712	5	40	JCBB	
CC(=O)N[C@@H]1[C@@H](Oc2cccc([N+](=O)[O-])c2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9404584	ILEVPXNXDNEOOE-OMZCGLGVSA-N	468.415	0.630	5	40	JCBB	
Cn1c2c(c(=O)n(C)c1=O)Cc1c(N3CCOCC3)cc(N3CCOCC3)c([N+](=O)[O-])c1O2	59442724	NLIOBLSLBKGCGY-UHFFFAOYSA-N	459.459	0.362	5	40	JCBB	
CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]	9714033	UURVHMWNSHYDTD-UHFFFAOYSA-N	480.455	0.868	5	40	JCBB	
O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	12936251	QIIKYUHPMCOLGL-UHFFFAOYSA-N	457.468	0.838	5	40	JCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)Cn3nc([N+](=O)[O-])cc3C)[C@@H]2SC1	22579018	HCPXLBBBQFNBSO-CDFOONMJSA-N	467.460	0.038	5	40	JCBB	
COc1cc(N2C(=O)[C@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-]	102560480	ZVKGSRZKGQUDRS-IMPXJYISSA-N	479.449	0.712	5	40	JCBB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc([N+](=O)[O-])cc1	102210842	IMQGAARHTLJIRK-HVTWWXFQSA-N	468.415	0.630	5	40	JCBB	
CC(=O)N[C@H]1[C@@H](Oc2ccccc2[N+](=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8770521	HANQNSOXWBEEGZ-UTBUEMAESA-N	468.415	0.630	5	40	JCBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	35889560	ABXKHLXFUDCSFK-XVRHYDNXSA-N	465.422	0.404	5	40	JCBB	
C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	12555531	SPJBAPAMJVJPRZ-QMMMGPOBSA-N	473.364	0.820	5	40	JCBB	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CN1CCN(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1	19805950	HIDCKJQZXSFKIW-UHFFFAOYSA-N	494.420	0.928	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8854705	JQMMGKHXZTXALX-KSZLIROESA-N	454.388	0.892	5	40	JCBB	
CC(=O)N[C@@H]1[C@@H](Oc2ccccc2[N+](=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8770524	HANQNSOXWBEEGZ-OMZCGLGVSA-N	468.415	0.630	5	40	JCBB	
CCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1	40088497	NIDKWEOCJMEQIG-MRXNPFEDSA-N	488.588	0.880	5	40	JCBB	
O=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	12080621	IHFRMPQCHQYRCA-SFHVURJKSA-N	462.484	0.417	5	40	JCBB	
CC[N+](C)(CC)CCNC(=O)C(=O)Nc1ccc(NC(=O)C(=O)NCC[N+](C)(CC)CC)cc1	9144783	LVLILPMUSYYLJZ-UHFFFAOYSA-P	478.638	0.769	5	40	JCBB	
CC[C@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)C1=O	13058847	MEDLNPNBQCOLBW-SFHVURJKSA-N	455.493	0.588	5	40	JCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)Cn3nc([N+](=O)[O-])cc3C)[C@@H]2SC1	22579012	HCPXLBBBQFNBSO-TVSBWXCESA-N	467.460	0.038	5	40	JCBB	
CCOC(=O)[C@H]1[C@@H](NC(=O)Cn2cnc([N+](=O)[O-])c2[N+](=O)[O-])S[C@@H](C(=O)OCC)[C@H]1C	36083357	WOLZUDKQLHIGBD-WHIUSJLISA-N	459.437	0.636	5	40	JCBB	
Cc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1[N+](=O)[O-]	15391631	GKHDVJCAUTYMFV-UHFFFAOYSA-N	493.502	0.949	5	40	JCBB	
O=C(NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccc(F)cc1	19831150	YXPPIMIUXKFNEA-UHFFFAOYSA-N	479.490	0.795	5	40	JCBB	
CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@H]1CCS(=O)(=O)C1	24771003	LBYKHLIMXBPPFW-HNNXBMFYSA-N	455.489	0.624	5	40	JCBB	
COc1ccc(NC(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	9662133	MJZBQLQPUUYNRT-YOEHRIQHSA-N	479.467	0.909	5	40	JCBB	
O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	9631164	VAQPYXQMASRLCP-GUYCJALGSA-N	489.462	0.558	5	40	JCBB	
CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@@H]1CCS(=O)(=O)C1	24770994	LBYKHLIMXBPPFW-OAHLLOKOSA-N	455.489	0.624	5	40	JCBB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1cccc([N+](=O)[O-])c1	9044546	HGXRAUFWURMKDN-KURKYZTESA-N	454.388	0.892	5	40	JCBB	
CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(CC[N+](C)(C)CC)C(=O)[C@H]21	247657235	PWNGIADIHAZWHA-KCWZSGSESA-N	472.630	0.443	5	40	JCBB	
CCOC(=O)[C@H]1[C@@H](NC(=O)Cn2cnc([N+](=O)[O-])c2[N+](=O)[O-])S[C@@H](C(=O)OCC)[C@@H]1C	36083359	WOLZUDKQLHIGBD-VUXODMRMSA-N	459.437	0.636	5	40	JCBB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(O)OC(C)=O	19911816	TTWMGMQOXJAIJQ-IVDHNXQLSA-N	485.398	0.377	5	40	JCBB	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1[N+](=O)[O-]	8628656	VLPFQASRAXCWLQ-LLVKDONJSA-N	499.444	0.177	5	40	JCBB	
CNC(=O)COC(=O)[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C	8687783	CIJBVJPZIJHFJD-KRWDZBQOSA-N	458.493	0.341	5	40	JCBB	
CCCN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1	12877919	UNCOGODWGYYWLX-ZDUSSCGKSA-N	473.529	0.755	5	40	JCBB	
COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]	9441977	UCKDPFQGXSGXIV-UHFFFAOYSA-N	480.455	0.553	5	40	JCBB	
Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1[N+](=O)[O-]	22610488	XBSOSIQBHPYFIH-ZDUSSCGKSA-N	469.458	0.753	5	40	JCBB	
COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1	36043370	ACCDHUQDBZGLCH-WBVHZDCISA-N	452.489	0.333	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccccc1[N+](=O)[O-]	8816910	BZOZGZMNQBYAEL-KSZLIROESA-N	454.388	0.892	5	40	JCBB	
Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C)CC4)c(=N)n(CCN4CCOCC4)c3nc12	16732718	OIMNFIMAPFABQX-UHFFFAOYSA-N	465.558	0.157	5	40	JCBB	
C[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	8633133	SVPCDZAFCVPVDK-JTQLQIEISA-N	476.423	0.409	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc1ccccc1[N+](=O)[O-]	13775441	BZOZGZMNQBYAEL-RCCFBDPRSA-N	454.388	0.892	5	40	JCBB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8854706	JQMMGKHXZTXALX-KURKYZTESA-N	454.388	0.892	5	40	JCBB	
CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9882436	IMQGAARHTLJIRK-LASHMREHSA-N	468.415	0.630	5	40	JCBB	in-vitro
COc1ccccc1CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	12080623	OBOZJGCRAFOKRE-GOSISDBHSA-N	478.483	0.383	5	40	JCBB	
CCOC(=O)CNC(=O)CSc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	9411439	PJVCIJKNFQUIHF-UHFFFAOYSA-N	488.482	0.374	5	40	JCBB	
CCC[C@@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)C1=O	13097691	KZLGKPLOJDMAMJ-AWEZNQCLSA-N	455.493	0.588	5	40	JCBB	
OC[C@H]1CC[N+]2(CCOc3cccc(OCC[N+]45CC[C@H](CO)[C@@H]4[C@H](O)CC5)c3)CC[C@@H](O)[C@@H]12	38522297	WIRNWOQFWZZVOG-AEVFPVIXSA-N	478.630	0.369	5	40	JCBB	
COCCNC(=O)CSc1nc(-c2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C	9517607	NQXJNHYRHSIJTA-UHFFFAOYSA-N	460.472	0.457	5	40	JCBB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)n(C)c1=O	9655272	JDQZZBIBAFXOJM-UHFFFAOYSA-N	461.866	0.344	5	40	JCBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	35855624	CNKARZOIRSPSBG-TUAQQPIHSA-N	479.449	0.794	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc(Br)c2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	4878179	ZBWAMNZHXLPXBJ-AYGWYOGXSA-N	450.198	0.878	5	40	JCBB	
O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13132728	ABBUYULXHGVMLQ-UHFFFAOYSA-N	473.467	0.964	5	40	JCBB	
Cc1ccc2nc3c(cc(C(=O)NCCN4CCOCC4)c(=N)n3C[C@@H]3CCCO3)c(=O)n2c1	16742641	MSEQVXGVIQAYBF-KRWDZBQOSA-N	466.542	0.678	5	40	JCBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	16011611	ZOYXZFQMZCDRLT-WBRFWCBQSA-N	465.422	0.404	5	40	JCBB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c1	9492017	SCNIZHOHYDTXQB-UHFFFAOYSA-N	464.456	0.757	5	40	JCBB	
O=C(NCCCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600318	VBCMZUUHYQKMLT-LJQANCHMSA-N	476.511	0.807	5	40	JCBB	
CC(=O)OCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc21	16741227	SEJOSOVICJCHSB-UHFFFAOYSA-N	468.514	0.062	5	40	JCBB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(=O)N3)CC1	22610412	OUMHOSKBCOOBGB-CYBMUJFWSA-N	455.431	0.444	5	40	JCBB	
Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O	8825641	SMAKHYDTIUZMRU-UHFFFAOYSA-N	481.472	0.238	5	40	JCBB	
COC(=O)[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	22065184	UPRXFWNZWWKSQU-YUAHOQAQSA-N	455.372	0.667	5	40	JCBB	
O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1	3290642	NIIQTRNEIASJPX-UHFFFAOYSA-N	484.421	0.702	5	40	JCBB	
COCCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cc(C)ccc3nc21	16742243	MNJKTVLGCNPEOX-UHFFFAOYSA-N	454.531	0.536	5	40	JCBB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600329	ZVIXFSZENAGNBB-SFHVURJKSA-N	492.466	0.103	5	40	JCBB	
CN1C(=O)C(C(c2cccc([N+](=O)[O-])c2)C2C(=O)N(C)C(=S)N(C)C2=O)C(=O)N(C)C1=S	9311493	LLBRQAMIQPXEJH-UHFFFAOYSA-N	477.524	0.341	5	40	JCBB	
CCOCCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cc(C)ccc3nc21	16742640	HNZNHRJJXHQTKJ-UHFFFAOYSA-N	468.558	0.926	5	40	JCBB	
Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	9600304	LHZMQXGPFYFHNZ-GOSISDBHSA-N	462.484	0.683	5	40	JCBB	
NS(=O)(=O)NC[C@@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1	58246584	ZBJSREHKXNUGAS-AWEZNQCLSA-N	461.566	0.779	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	22064762	IMQGAARHTLJIRK-USYVTKNRSA-N	468.415	0.630	5	40	JCBB	
O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	62569318	OUUFEFIQSBACPT-OAQYLSRUSA-N	487.494	0.383	5	40	JCBB	
O=C(NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccccc1	19831253	DABYEMIHPIPNHM-UHFFFAOYSA-N	475.527	0.334	5	40	JCBB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1	8854704	JQMMGKHXZTXALX-SQNIBIBYSA-N	454.388	0.892	5	40	JCBB	
CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)C2CCCCC2)cc1[N+](=O)[O-]	9127472	DNFBRSXMUURCSL-UHFFFAOYSA-N	470.504	0.705	5	40	JCBB	
NS(=O)(=O)c1cc2c(cc1Cl)N=CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])S2(=O)=O	16450536	HZFUVEDURCAHHT-UHFFFAOYSA-N	480.889	0.949	5	40	JCBB	
COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600320	GDJPMXGYEGIWCR-LJQANCHMSA-N	492.510	0.426	5	40	JCBB	
O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	62569315	OUUFEFIQSBACPT-NRFANRHFSA-N	487.494	0.383	5	40	JCBB	
COC(=O)c1ccc2c(=O)[nH]c(COC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)nc2c1	9670596	QZANXWNPIDQIMH-UHFFFAOYSA-N	466.362	0.957	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12406462	IMQGAARHTLJIRK-CENDIDJXSA-N	468.415	0.630	5	40	JCBB	
NC(=O)c1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1	13149212	VZWDMAWPBZHXKE-UHFFFAOYSA-N	489.495	0.654	5	40	JCBB	
Cn1c(=O)c2c(SCC(=O)NC[C@@H]3CCCO3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O	11758237	JSFCDSZXRWMPPS-AWEZNQCLSA-N	486.510	0.990	5	40	JCBB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1	18077731	FZKSGYLMZWDFJM-IRXDYDNUSA-N	453.459	0.913	5	40	JCBB	
NS(=O)(=O)NC[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])C1	58246583	ZBJSREHKXNUGAS-CQSZACIVSA-N	461.566	0.779	5	40	JCBB	
COc1ccccc1CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	12080622	OBOZJGCRAFOKRE-SFHVURJKSA-N	478.483	0.383	5	40	JCBB	
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])NCCN1C(=O)CSC1=O	12634827	GOVUISUFDWFYEP-UHFFFAOYSA-N	472.501	0.570	5	40	JCBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	90760367	IMQGAARHTLJIRK-LCWAXJCOSA-N	468.415	0.630	5	40	JCBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	8969505	WCIAQCABXJTKLA-NWBKIWMHSA-N	479.449	0.794	5	40	JCBB	
CN1CCN(S(=O)(=O)c2ccc(NCCCn3nc4ccccn4c3=O)c([N+](=O)[O-])c2)CC1	40156627	XXKPXGDBFJDJQN-UHFFFAOYSA-N	475.531	0.843	5	40	JCBB	
Cc1ncc([N+](=O)[O-])cc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9244423	GNBALOYQSUGDCW-UHFFFAOYSA-N	468.426	0.599	5	40	JCBB	
C[C@H](OC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1	13140413	WPWBMDKIHIRQND-LZWOXQAQSA-N	455.489	0.663	5	40	JCBB	
O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	40009934	PMSCZUDPYADUBL-UHFFFAOYSA-N	470.467	0.917	5	40	JCBB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1	18077728	FZKSGYLMZWDFJM-SJORKVTESA-N	453.459	0.913	5	40	JCBB	
COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cnn(C)c3C)CC2)c([N+](=O)[O-])c1	22533345	PCMXZNARNAZROF-UHFFFAOYSA-N	452.493	0.590	5	40	JCBB	
CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CC[N+](C)(C)CC)C(=O)[C@@H]21	247657242	PWNGIADIHAZWHA-UROPGOJKSA-N	472.630	0.443	5	40	JCBB	
CC[N+](C)(C)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(CC[N+](C)(C)CC)C(=O)[C@@H]3[C@H]12	100739892	PWNGIADIHAZWHA-XLCLMAPBSA-N	472.630	0.443	5	40	JCBB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc(Br)c2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4878185	ZBWAMNZHXLPXBJ-BBGACYKPSA-N	450.198	0.878	5	40	JCBB	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1[N+](=O)[O-]	5086502	VLPFQASRAXCWLQ-NSHDSACASA-N	499.444	0.177	5	40	JCBB	
CCOC(=O)[C@@H]1S[C@H](NC(=O)Cn2cnc([N+](=O)[O-])c2[N+](=O)[O-])[C@@H](C(=O)OCC)[C@H]1C	36083361	WOLZUDKQLHIGBD-QTFBWGAVSA-N	459.437	0.636	5	40	JCBB	
COCc1n[nH]c(-n2ccc3nc4ccn(CCCN5CCOCC5)c(=O)c4cc3c2=O)n1	40398987	VCUOFBIMMKOQCC-UHFFFAOYSA-N	451.487	0.687	5	40	JCBB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1	9982691	RELVZEQQILTBOI-UHFFFAOYSA-N	464.456	0.874	5	40	JCBB	
COC(=O)[C@]1(Oc2cc(OC)ccc2[N+](=O)[O-])OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16321762	MEUOMACFPAJZRL-XSYGEPLQSA-N	485.398	0.677	5	40	JCBB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)Nc1cccc([N+](=O)[O-])c1	9044539	HGXRAUFWURMKDN-KSZLIROESA-N	454.388	0.892	5	40	JCBB	
CCOC(=O)C1=C(COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)NC(=O)N[C@@H]1C	9128672	LJAQDVJBOVDABL-SNVBAGLBSA-N	460.399	0.643	5	40	JCBB	
Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[nH]c(=O)c32)cc1[N+](=O)[O-]	22610486	XBSOSIQBHPYFIH-CYBMUJFWSA-N	469.458	0.753	5	40	JCBB	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	5724008	OKAWKHJHFKJJAN-OAHLLOKOSA-N	468.378	0.873	5	40	JCBB	
COc1ccc(S(=O)(=O)NCCC(=O)OCn2nnc3ccccc3c2=O)cc1[N+](=O)[O-]	9584356	ZSVOHUBOWHKOTE-UHFFFAOYSA-N	463.428	0.578	5	40	JCBB	
CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1[N+](=O)[O-]	9493947	ARMMGGJAGFOVPT-UHFFFAOYSA-N	485.500	0.281	5	40	JCBB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]	9130978	YVCWZDOCDLPJDW-CQSZACIVSA-N	476.577	0.755	5	40	JCBB