smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4ccccc4cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274822	NGHABMGDIAHUDN-SXFAUFNYSA-N	469.454	1.326	5	1	JDBF	
COc1ccc2cc(C(=O)NCC[C@H](CCO)C[C@@H](O)Cn3ccnc3[N+](=O)[O-])c(=O)oc2c1	26382395	AXGXAVBCZIOFGN-GDBMZVCRSA-N	474.470	1.476	5	1	JDBF	
O=C(CC(Cl)(Cl)Cl)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	377840463	FUFBZJDPASGOMD-UHFFFAOYSA-N	472.649	1.900	5	1	JDBF	
CC(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12	73413463	IXUJDIQEAUXCJP-YYNKCLGXSA-N	463.468	1.467	5	1	JDBF	
CN(C)CCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccc([N+](=O)[O-])cc4c(=O)c1c23	5582480	UAPCXYAZNSSWPA-UHFFFAOYSA-N	466.498	1.009	5	1	JDBF	
CC(=O)Nc1ccc(OC(=O)N2CCN([N+](=O)NOc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1	377839591	WOUBEPBIWVHTSC-UHFFFAOYSA-O	490.409	1.770	5	1	JDBF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)cc2)CC1	586957332	YXDFWDXRWNMFPM-UHFFFAOYSA-N	474.455	1.899	5	1	JDBF	
C[C@@H]1COc2c(N3CCn4cc(C(=O)O)nc4C3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23	29127228	FIXBJJTYFIJIJA-MRVPVSSYSA-N	473.373	1.615	5	1	JDBF	
Cn1c([N+](=O)[O-])cnc1COC(=O)N[C@@H](n1cnc2c(N)nc(F)nc21)C(Cl)(Cl)Cl	1857604685	XICWTEWSWCHJCL-JTQLQIEISA-N	482.647	1.985	5	1	JDBF	
C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2[N+](=O)[O-])s1)C(=O)N(CCCO)CC(=O)O	145956718	UMKDPGBFQCLKCM-LBPRGKRZSA-N	492.510	1.634	5	1	JDBF	
Cc1ccnc2c1CCN[C@@]21C[C@@H]2[C@H]([C@H](C)O)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1	963070172	FHGAQEDGIZGYBS-FHLAZPGDSA-N	466.494	1.363	5	1	JDBF	
CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)CC1	82135647	BJWKIGZONDHZFZ-KRWDZBQOSA-N	481.513	1.058	5	1	JDBF	
CN1CCN(CCCNC(=O)CN(C)C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)CC1	82085699	XEQXECFIENXIJG-UHFFFAOYSA-N	460.560	1.544	5	1	JDBF	
CN(CC(=O)OCCOCCN1CCNCC1)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82085744	ZGMOLGPUNQOBAR-UHFFFAOYSA-N	477.543	1.255	5	1	JDBF	
O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1539107	FAKJOUAYZNXZGV-QCUUGYDUSA-N	487.468	1.285	5	1	JDBF	
COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCO)c([N+](=O)[O-])cc1OC	4039800	VWVVATQOJAHBIV-PZJWPPBQSA-N	458.471	1.878	5	1	JDBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	587272591	OLJQDAYRBNLGGK-KBPBESRZSA-N	474.373	1.798	5	1	JDBF	
NC(=O)CN(CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1nsc2nccn12	13641279	PPZNRHXFQCQZMR-UHFFFAOYSA-N	481.560	1.530	5	1	JDBF	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N+]3(C[C@H](O)CN(CC)CC)[C@@H]1O	56898793	IXLGLCQSNUMEGQ-NBWJMYHCSA-N	456.651	1.772	5	1	JDBF	in-man
COc1cnc2c(c1)C(=O)c1c-2n(CCCNCCN2CCOCC2)c(=O)c2cc([N+](=O)[O-])ccc12	1772605665	VPADSKSPZOJDAY-UHFFFAOYSA-N	493.520	1.837	5	1	JDBF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN	82084277	DHXIRLXULPDCLE-CQSZACIVSA-N	467.529	1.145	5	1	JDBF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)CS(N)(=O)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1	40938156	WSDDLOFMSFDUOC-ZDUSSCGKSA-N	494.551	1.933	5	1	JDBF	
COc1cc2ccc(=O)c3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c4c5ccccc5oc1c4c23	2356434998	MQPYGQGPGUGVOU-QMGRLFRPSA-N	478.453	1.878	5	1	JDBF	
O=C1[C@H]2[C@H]3C=C[C@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1	13555367	SRDBQIYAXDWZJP-CNTRQJEFSA-N	455.448	1.386	5	1	JDBF	
C/C(=C\c1ncc(-c2ncc([N+](=O)[O-])n2C)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	27188504	SQDYTBFWHCRDGO-VZCZCYRESA-N	492.529	1.688	5	1	JDBF	
Cc1cn([C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3CO2)c(=O)[nH]c1=O	66066046	JDDBOZMFXGUKQN-SFHVURJKSA-N	458.452	1.678	5	1	JDBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1	45286088	OSDTZCKUJMDLHD-KRWDZBQOSA-N	475.481	1.214	5	1	JDBF	
NCC[C@H](N)C(=O)N[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)C(N)=O	71340400	FHCAASRSNIEMMP-HOCLYGCPSA-N	456.528	1.416	5	1	JDBF	
CC(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)C(N)=O	71340944	SHIIQBSWTOVKQO-IRXDYDNUSA-N	484.538	1.203	5	1	JDBF	
O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CC(=O)N4CCCCC4)c3)cc21	36338515	HVXQKKOVOVRUQP-UHFFFAOYSA-N	455.427	1.028	5	1	JDBF	
CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3cccc([N+](=O)[O-])c3)nn2)C[C@H](N)[C@H]1NC(C)=O	1857568944	YZZKFHVPCJVMPM-YTFSRNRJSA-N	499.572	1.587	5	1	JDBF	
O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@@]1(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])C=C[C@H]2O1	263592135	SRDBQIYAXDWZJP-FLTJSSMESA-N	455.448	1.386	5	3	JDBF	
CN(CC(=O)N1CCN(c2ccccc2)CC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1	95603559	CWYMKPNMZHQHRK-UHFFFAOYSA-N	460.512	1.419	5	1	JDBF	
CC(C)C[C@H](NC(=O)[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	62146798	GCHMUENRHSXCSU-BURNTYAHSA-N	486.525	1.299	5	1	JDBF	
O=C(O)CNS(=O)(=O)c1ccc(NNC(=S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1	27756477	IMEISWIFMFMJMB-UHFFFAOYSA-N	492.539	1.473	5	1	JDBF	
CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356483213	ZVGODNZUEWDIPM-FRUIXIINSA-N	490.549	1.868	5	1	JDBF	
O=C1N=c2ccc(S(=O)(=O)NCc3cccs3)cc2=C1NNc1ccccc1[N+](=O)[O-]	200773928	JFRUCNNDMAYTQQ-UHFFFAOYSA-N	457.493	1.020	5	1	JDBF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(C)C	82084411	IIZWQCUUMFLYAW-INIZCTEOSA-N	495.583	1.748	5	1	JDBF	
O=c1c(N2CCN(CCN3CCOCC3)CC2)nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1	169342595	JTWLIUPKEPACDG-UHFFFAOYSA-N	478.553	1.807	5	1	JDBF	
CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	85924689	ZVGODNZUEWDIPM-UOZQPABBSA-N	490.549	1.868	5	1	JDBF	endogenous,in-man
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)Cc1cc2c(cc1[N+](=O)[O-])OCO2)C(N)=O	28708925	AKKCHMMHCPYTQV-ZDUSSCGKSA-N	452.464	1.531	5	1	JDBF	
C[N+](C)(C)CCO[C@H](OC[C@H](O)COC(=O)c1c[nH]c2cc(Br)ccc12)C(=O)O	207222428	TYGXARCZBLSPSE-BFUOFWGJSA-O	474.328	1.598	5	1	JDBF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(C)C	82084319	LEIAKZWJZPESBR-KRWDZBQOSA-N	495.583	1.748	5	1	JDBF	
O=C(O)Cn1cc(I)c(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)n1	587186389	VEIAXSVGTKGCNO-UHFFFAOYSA-N	458.128	1.932	5	1	JDBF	
O=C(NCCN1CCOCC1)c1ccc(NCCN2CCOCC2)c2c(=O)c3ccccc3[nH]c12	13652290	RWXWLQUINPBGJZ-UHFFFAOYSA-N	479.581	1.487	5	1	JDBF	
COc1cc2c(=O)c3c(NCCN(C)C)ccc4c(=O)n(CCN(C)C)c(=O)n(c2cc1OC)c43	100836833	QXFBDHLFUXVAGZ-UHFFFAOYSA-N	481.553	1.118	5	1	JDBF	
O=c1cc(Cn2cc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nn2)c2ccc(O)cc2o1	1772635991	ZEMSBJBSFRWSOS-UHFFFAOYSA-N	457.424	1.525	5	1	JDBF	
Cc1ccc2oc(=O)c3c(O)c4cccc(O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c4c4oc(=O)c1c2c34	49808366	UPIPBIJEVPSAAJ-HEEONIELSA-N	480.425	1.864	5	1	JDBF	
CN1C(=O)[C@](O)(Cc2cccc(O)c2)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccc(F)c([N+](=O)[O-])c12	2356862630	HXOUKMUIBAVWHV-HTAPYJJXSA-N	456.430	1.694	5	1	JDBF	
Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(Cc4ccccc4)c3nc12	1857617784	KEUQLQKVVOPWIC-UHFFFAOYSA-N	486.576	1.937	5	1	JDBF	
NCCN(CCO)CCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82085195	JYNXQFPSAICTCV-SFHVURJKSA-N	477.543	1.119	5	1	JDBF	
COc1ccc(NC(=O)[C@@H](C)Nc2c([N+](=O)[O-])cc(C(=O)NC[C@H](O)CO)cc2[N+](=O)[O-])cc1	27102748	QLRYHSVWHHPEHL-RISCZKNCSA-N	477.430	1.034	5	1	JDBF	
CCCNc1cc2c(=O)n(CCCN(C)C)c(=O)c3ccc4c(=O)n(CCCN(C)C)c(=O)c1c4c32	1772570341	DIMBPGAGZABGGE-UHFFFAOYSA-N	493.608	1.791	5	1	JDBF	
C[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN1CCNCC1	82083499	VEGPPVYIFZBDQZ-HNNXBMFYSA-N	477.543	1.302	5	1	JDBF	
Cc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)cc1	95602223	LFDIAWFQGDLDGG-UHFFFAOYSA-N	474.539	1.775	5	1	JDBF	
Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NC[C@H]5COCCO5)cc4c(=O)c3c2)cn1	95584890	MQYWAVQWSXEFBN-FQEVSTJZSA-N	480.546	1.984	5	1	JDBF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)CC2)CC1	586956089	TZMSNNBYROAWBX-UHFFFAOYSA-N	495.518	1.692	5	1	JDBF	
O=c1c2cc(Cl)ccc2cnn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	587654530	LCTNQPZEAWJWCT-UHFFFAOYSA-N	450.860	1.968	5	1	JDBF	
CC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C(=O)N1c2ccccc2C[C@H]1C(N)=O)C(C)C	28702244	WLQILERPEUMAKV-BVSLBCMMSA-N	495.536	1.226	5	1	JDBF	
COc1ccc2ccc3oc4c(O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cccc4c(=O)c3c2c1	2356770731	GQBRXTQNCJBALR-WJCQBFJRSA-N	454.431	1.287	5	1	JDBF	
O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(C2(O)CCCC2)[C@@H](O)[C@H]1O	2356710660	MZUJDCMPYNSEID-DQHZSEARSA-N	493.512	1.986	5	1	JDBF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(C)C	82084320	LEIAKZWJZPESBR-QGZVFWFLSA-N	495.583	1.748	5	1	JDBF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2	587389290	KMUXJVOHRBVXLW-PTFPNXIFSA-N	495.488	1.913	5	1	JDBF	
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@@H]1O[C@H]3[C@H](O)[C@@H](O)[C@H]1O	238754051	BMJYHEPSACPGBL-CEFANGEISA-N	455.426	1.910	5	1	JDBF	
O=C(c1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCOCC1	95579583	YHEMHHWWKOADRA-UHFFFAOYSA-N	465.470	1.602	5	1	JDBF	
COc1nc(OCCn2c([N+](=O)[O-])cnc2C)nc(OC(=O)[C@@H](N)c2c[nH]c3ccccc23)n1	1857772837	KJCURFJHTLECPR-INIZCTEOSA-N	468.430	1.459	5	1	JDBF	
O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc([N+](=O)[O-])ccc43)nn2)c2ccc(Cl)cc21	84654296	LUZSDRQFMIXWOK-UHFFFAOYSA-N	480.824	1.799	5	1	JDBF	
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1	95556208	MHQTWKSYAFSWAO-HYOIWIKGSA-O	466.514	1.200	5	1	JDBF	
CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@H](C(=O)OCCO)C(C)C)CN1C	103273884	LPFNUNXBOMRXPH-SFHVURJKSA-N	455.943	1.768	5	1	JDBF	
O=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c1	84654298	KHYNEPHVUCNPRU-SLHNCBLASA-N	452.847	1.121	5	1	JDBF	
CN(C)CCn1c(=O)c2ccc3c4c(nn3CCN(C)C)-c3cc([N+](=O)[O-])ccc3-n(c1=O)c24	3842819	MZPDKSMUCXBFFA-UHFFFAOYSA-N	463.498	1.514	5	1	JDBF	
Cc1ccc(N2CCN(C(=O)CN(C)C(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)cc1	95602212	WNOOXDIYDVBYCX-UHFFFAOYSA-N	474.539	1.728	5	1	JDBF	
CN1CCc2c(Br)cccc2[C@@]1([C@@H](CO)NNc1ccccc1[N+](=O)[O-])[C@@H](O)CO	963279649	IGENOHLURMFVHK-HSALFYBXSA-N	481.347	1.371	5	1	JDBF	
CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]	95602428	IMVZEVWFOGONSN-UHFFFAOYSA-N	474.539	1.857	5	1	JDBF	
Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587117962	MPAGTEMFSLAGOA-UHFFFAOYSA-N	481.435	1.793	5	1	JDBF	
CC[C@H](NC(=O)CCc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O	169701567	BBERXYYXGJGELS-PMACEKPBSA-N	484.509	1.924	5	1	JDBF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)N1CCNCC1	82084208	CBTSTUTXTBWQQQ-KRWDZBQOSA-N	492.583	1.075	5	1	JDBF	
N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc([N+](=O)[O-])cc1	1772592471	SPDPQNRBXLDTDZ-UHFFFAOYSA-N	496.492	1.563	5	1	JDBF	
CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)nc21	1857590208	HJKLSOZHUDARQB-UHFFFAOYSA-N	487.492	1.577	5	1	JDBF	
COc1cc2c(=O)n(CCN(C)CC(N)=O)c3c4cc5c(cc4ncc3c2cc1OC)OCO5	40420675	JKFCYKIUKIPBBM-UHFFFAOYSA-N	464.478	1.866	5	1	JDBF	
CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356483215	ZVGODNZUEWDIPM-KDHQNNTKSA-N	490.549	1.868	5	1	JDBF	
O=[N+]([O-])c1ccc(CSc2nc(Br)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	28875792	SQTNLRNIWHXDBU-XNIJJKJLSA-N	498.315	1.401	5	1	JDBF	
Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)nc2n(C)c1=O	13559492	XPJKLKANDREIGX-UHFFFAOYSA-N	457.424	1.303	5	1	JDBF	
C[C@H](NC(=O)[C@@H](C)NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)OC(C)(C)C	26020340	XMHMTBSYXBICJK-OLZOCXBDSA-N	490.517	1.489	5	1	JDBF	
C[C@H](NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O	28563688	PGOMXJRSVAJXHH-GHMZBOCLSA-N	452.378	1.196	5	1	JDBF	
CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1	72114104	KCLFXHIETYMKKM-KJJMTIBFSA-N	471.558	1.173	5	1	JDBF	
O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)CCc4ccccc4)c3)cc21	36338524	VTWXNIYVJOMEKC-UHFFFAOYSA-N	491.460	1.722	5	1	JDBF	
CC(C)[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(CCN)CCO	82082134	NDUDBGSJIRAVQA-SFHVURJKSA-N	479.559	1.269	5	1	JDBF	
COc1ccc2ccc3oc4c(O[C@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cccc4c(=O)c3c2c1	238781516	GQBRXTQNCJBALR-OWZJVHDQSA-N	454.431	1.287	5	1	JDBF	
O=[N+]([O-])c1cncc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12	586959358	KCFXCWBMTLRSSX-UHFFFAOYSA-N	456.440	1.808	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCCCC(=O)OCCn1c([N+](=O)[O-])cnc1C	72178831	FJDXGKJLJLYMCB-UHFFFAOYSA-N	452.424	1.860	5	1	JDBF	
O=C(OCCOc1cc2c(c3oc(=O)c4c(c13)CCCC4)[C@H](O)[C@@H]([N+](=O)[O-])O2)c1cnccn1	169343014	DUKANKICGQQIQG-ICSRJNTNSA-N	469.406	1.726	5	1	JDBF	
NC(=O)CN(CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1n[s+]c2[nH]ccn12	169718772	VDHBODQCVWYNJH-UHFFFAOYSA-O	482.568	1.744	5	1	JDBF	
NC(=O)c1sc2c([n+]1[O-])[C@H](SC[C@H](N)C(=O)O)C(SC(F)(F)F)=C[C@H]2[N+](=O)[O-]	1857586677	AVDXSVRSADUAPX-JJXKXHSHSA-N	460.437	1.135	5	1	JDBF	
OC[C@@H]1O[C@H](n2cc(CNc3c4ccccc4nc4c3oc3ccccc34)nn2)[C@@H](O)[C@H](O)[C@H]1O	1772617382	OJVDYKIAIPCAJC-JHXDLCHDSA-N	477.477	1.310	5	1	JDBF	
CC(=Cc1c(O)ccc2c1oc(=O)c1c3ccc(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)cc3oc21)CO	2356566948	ABAGMVBDRGATCJ-QSXDINTFSA-N	470.430	1.611	5	1	JDBF	
COC(=O)[C@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2cc(C)c(C)cc2[nH]c1=O	17214009	XJAJBFWPYSQCKP-KRWDZBQOSA-N	468.422	1.921	5	1	JDBF	
CC(C)[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(CCN)CCO	82081907	XDRCZISHTUUVNA-SFHVURJKSA-N	479.559	1.269	5	1	JDBF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	587273238	QWPQCOSLRVOGLK-ROUUACIJSA-N	477.499	1.583	5	1	JDBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1OCCCO	2356734571	YLLSDORRZNBFFZ-VWBWNGLSSA-N	467.474	1.588	5	1	JDBF	
Cn1c(=O)c(C(=O)NCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(O)c2ccccc21	1772585806	XFMQFJSQEAZTCP-UHFFFAOYSA-N	479.493	1.621	5	1	JDBF	
O=c1[nH]cc(F)c(=O)n1[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2CO1	29128416	SBVSKRMAXXCFKC-KRWDZBQOSA-N	462.415	1.508	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(C(C)(C)C)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274339	JHKJAASYUGFQQW-ZFORQUDYSA-N	475.502	1.470	5	1	JDBF	
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2cn(Sc3ccccc3[N+](=O)[O-])c3ccccc23)NC1=O	26752265	KRJCDSQTQDAOCE-IRXDYDNUSA-N	495.565	1.894	5	1	JDBF	
NCCCC[C@H](N)C(=O)N[C@@H](Cc1c(Sc2ncccc2[N+](=O)[O-])[nH]c2ccccc12)C(N)=O	71334705	MVVDPCMYLORXII-RDJZCZTQSA-N	485.570	1.591	5	1	JDBF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cncc([N+](=O)[O-])c4[nH]3)cccc12	586934069	BUTDCCYYZPZVJP-CQSZACIVSA-N	483.510	1.980	5	1	JDBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)([C@]2(O)CC[C@H](O)C2)[C@@H](O)[C@H]1O	2356351060	PFZDDWLJALOZJV-HDRIDWDJSA-N	479.485	1.465	5	1	JDBF	
O=c1[nH]c(=O)n([C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3CO2)cc1F	29128617	ONQINZBEWOXOKL-KRWDZBQOSA-N	462.415	1.508	5	1	JDBF	
O=C1NC(=O)c2c1c1c3ccccc3ccc1c1c2c2ccccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	71340788	LGIOIFOYKJFWSM-KBARXNKUSA-N	498.491	1.957	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc4c(c3[nH]2)CCCC4)[C@@H](O)[C@H](O)[C@H]1O	587274299	IORFNJJAUIQNNS-SXFAUFNYSA-N	473.486	1.052	5	1	JDBF	
CO[C@@H]1CO[C@H](Oc2cc3c(c4oc5cccc(O)c5c(=O)c24)[C@@H]2C=CO[C@@H]2O3)[C@@H](O)[C@H]1O	2356692635	FTRIBOHVBCUNQE-ZGGBMSEVSA-N	456.403	1.470	5	1	JDBF	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N@+]3(C[C@H](O)CN(CC)CC)[C@@H]1O	936069715	IXLGLCQSNUMEGQ-MDVLHCICSA-N	456.651	1.772	5	1	JDBF	in-man
CCOC(=O)C1CCN(c2ncnc(Oc3ccc(S(N)(=O)=O)cc3)c2[N+](=O)[O-])CC1	40846119	ARZIPPIZQPGTEA-UHFFFAOYSA-N	451.461	1.604	5	1	JDBF	
C[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCCCN1CCN(C)CC1	82083495	GCYHBCZYMUCATL-HNNXBMFYSA-N	460.560	1.590	5	1	JDBF	
CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257803274	ZVGODNZUEWDIPM-XWEGVYIQSA-N	490.549	1.868	5	1	JDBF	endogenous,in-man
CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1	40974786	BMWORNCAWUYFMM-UHFFFAOYSA-N	492.529	1.936	5	1	JDBF	
CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccccc3[N+](=O)[O-])nn2)C[C@H](N)[C@H]1NC(C)=O	1857565908	KMQVNBWGRZRMBY-MDNUFGMLSA-N	499.572	1.587	5	1	JDBF	
O=c1c2cc(Br)ccc2n(Cc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)c(=O)n1O	1857646347	ATRKZZPEAAWNJV-UHFFFAOYSA-N	473.243	1.759	5	1	JDBF	
CC(=O)OC[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	15206586	BEUISCKWILNFIL-USYVTKNRSA-N	469.399	1.057	5	1	JDBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2	587389284	KMUXJVOHRBVXLW-CLHQFPPTSA-N	495.488	1.913	5	1	JDBF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@H](C)O)cc1	586934384	GVDISEAPZFTIPS-XXFAHNHDSA-N	451.417	1.788	5	1	JDBF	
COc1cc2nc(C)n(NC(=O)CCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)c2cc1OC	66074545	GKYLINKNMXPBNV-UHFFFAOYSA-N	496.524	1.913	5	1	JDBF	
CN(CCNC(=O)c1cccc2cc3ccccc3nc12)CCNc1n[n+]([O-])c2ccccc2[n+]1[O-]	100924626	WRVDCIHSENOXRY-UHFFFAOYSA-N	483.532	1.977	5	1	JDBF	
O=C(c1ccc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c2c1)N1CCN(CCO)CC1	587270731	ZQMHNGRKGADISF-UHFFFAOYSA-N	462.470	1.469	5	1	JDBF	
CNC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccccc1	1772629863	TXRQVSMPFCHELS-BVSLBCMMSA-O	490.669	1.443	5	1	JDBF	
CC[C@H](C)[C@H](NC(=O)C=CC=CC=CC=CC=CC=CC=CC(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O	2356672094	WMLBQOCWBZNSJH-SKPFHBQLSA-N	499.564	1.940	5	1	JDBF	
O=[N+]([O-])c1ccc(CSc2nc(NC3CC3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	28875730	XBEFFTIKLMJXIZ-NVQRDWNXSA-N	474.499	1.213	5	1	JDBF	
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1O[C@H]3[C@H](O)C(O)[C@H]1O	2356663336	BMJYHEPSACPGBL-ZLSIYFNSSA-N	455.426	1.910	5	1	JDBF	
CC[C@H](C)[C@@H](NC(=O)C=CC=CC=CC=CC=CC=CC=CC(=O)N[C@H](CC(N)=O)C(=O)O)C(=O)O	2356672091	WMLBQOCWBZNSJH-DCLXLUIPSA-N	499.564	1.940	5	1	JDBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1	45287132	KMYDUTYVOYZTSA-SFHVURJKSA-N	489.508	1.522	5	1	JDBF	
CCN(CC)CCn1c(=N)c(C(=O)NCCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc21	1857571441	LMPFKJJURSFMAL-UHFFFAOYSA-N	495.628	1.231	5	1	JDBF	
CCOC(=O)CNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)SCCS2	103249780	PYIYKSHMSGEAOE-AWEZNQCLSA-N	475.570	1.213	5	1	JDBF	
C[N+]1([C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	261494679	WLTPAELNPGRIGG-HREFESEJSA-O	486.566	1.421	5	1	JDBF	world
Cn1c([N+](=O)[O-])cnc1COC(=O)N[C@H](n1cnc2c(N)nc(F)nc21)C(Cl)(Cl)Cl	1857604686	XICWTEWSWCHJCL-SNVBAGLBSA-N	482.647	1.985	5	1	JDBF	
CC(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)C(N)=O	71340582	BZDLXUYAFURXSG-ROUUACIJSA-N	498.565	1.593	5	1	JDBF	
COc1ccc(NC(=O)[C@H](C)Nc2c([N+](=O)[O-])cc(C(=O)NC[C@H](O)CO)cc2[N+](=O)[O-])cc1	27102752	QLRYHSVWHHPEHL-FZMZJTMJSA-N	477.430	1.034	5	1	JDBF	
C[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN1CCNCC1	82083232	FHFJSXHUPVIRIN-HNNXBMFYSA-N	477.543	1.302	5	1	JDBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1OCCCO	2356734572	YLLSDORRZNBFFZ-XJTUCQONSA-N	467.474	1.588	5	1	JDBF	
O=[N+]([O-])c1cccc(-n2cc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)nn2)c1	587269247	JILCSAIVIXDSJP-UHFFFAOYSA-N	455.456	1.740	5	1	JDBF	
Cc1ccnc2c1CCN[C@@]21C[C@@H]2[C@H]([C@@H](C)O)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1	963070177	FHGAQEDGIZGYBS-YAGPMZRFSA-N	466.494	1.363	5	1	JDBF	
NC(=S)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	6716473	ZEOBXUCIQPLIHF-HNNXBMFYSA-N	478.506	1.808	5	1	JDBF	
COc1ccc2cc(C(=O)NCC[C@@H](CCO)C[C@@H](O)Cn3ccnc3[N+](=O)[O-])c(=O)oc2c1	26382391	AXGXAVBCZIOFGN-GOEBONIOSA-N	474.470	1.476	5	1	JDBF	
CNC(=O)NC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)NC(=O)NC	169312907	XWDVCLGHCCDJPR-UHFFFAOYSA-N	465.426	1.586	5	1	JDBF	
N=C(N)c1ccc(NC(=O)CCC(=O)N[C@H](CC(=O)O)c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	13741902	UXENEMOUSFTOPO-CQSZACIVSA-N	471.426	1.658	5	1	JDBF	
NCCN(CCO)CCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1	82081143	XOTHCHLKRZFVLZ-KRWDZBQOSA-N	491.570	1.367	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O	1857550890	GSRKVWFSOFVJEO-HNNXBMFYSA-N	465.466	1.747	5	1	JDBF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN	82084205	OEMBCPCUNZPXLS-OAHLLOKOSA-N	467.529	1.145	5	1	JDBF	
COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC	4049181	WYYYUCJJIZWXNB-FPOVZHCZSA-N	459.455	1.829	5	1	JDBF	
CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]	95605636	RYLWHSFQGZWDLL-UHFFFAOYSA-N	460.512	1.467	5	1	JDBF	
Cc1cc(=O)oc2c(C)c3oc4c(C(=O)NCCN(C)C)nnc(C(=O)NCCN(C)C)c4c3cc12	58541205	CWJQUUKOBYVWOH-UHFFFAOYSA-N	494.552	1.682	5	1	JDBF	
C[C@@H](CC(=N)N)NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C	139374490	OZCPSPNOCQNRAP-LBPRGKRZSA-N	497.516	1.559	5	1	JDBF	
COc1cc2ccc(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4c5ccccc5oc1c4c23	211208372	MQPYGQGPGUGVOU-UUGZZFCKSA-N	478.453	1.878	5	1	JDBF	
CC(=O)N1CCN(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2ccc([N+](=O)[O-])cc2)CC1	82149363	HTZMMJWSMPQEHV-UHFFFAOYSA-N	481.513	1.025	5	1	JDBF	
COc1c2n(C3CC3)cc(C(=O)O)c(O)c-2cc(F)c1=[N+]1[C@@H](C)CN(C(=O)CC[N+](=O)[O-])C[C@@H]1C	169725028	HSPYRYKFRBZNTD-STQMWFEESA-O	491.496	1.538	5	1	JDBF	
C[N+](C)(CCCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N	73198223	SVCAAJONUYILRF-UHFFFAOYSA-O	469.397	1.964	5	1	JDBF	
CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257803273	ZVGODNZUEWDIPM-HXPCHOBISA-N	490.549	1.868	5	1	JDBF	endogenous,in-man
COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NC[C@@H](O)CO)cc1	2480926	VAXUQCNEORWJCY-GFCCVEGCSA-N	457.395	1.737	5	1	JDBF	
Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NC[C@@H]5COCCO5)cc4c(=O)c3c2)cn1	95584889	MQYWAVQWSXEFBN-HXUWFJFHSA-N	480.546	1.984	5	1	JDBF	
COc1ccc(-n2nnnc2SCn2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1	1772617030	UBUDPCCNWOPMHP-UHFFFAOYSA-N	456.404	1.891	5	1	JDBF	
COc1ccc([C@@]2(Cn3cc([N+](=O)[O-])nc3C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963217574	HDWYJYRRIMXJKQ-JXQFQVJHSA-N	491.508	1.533	5	1	JDBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	28861896	GWHAMRQILZCLOL-HNNXBMFYSA-N	475.433	1.751	5	1	JDBF	
COc1cc(I)nc(NC(=O)NS(=O)(=O)Oc2ccccc2[N+](=O)[O-])n1	1857612029	UCSFPYWFPPWJNM-UHFFFAOYSA-N	495.211	1.443	5	1	JDBF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@H]([C@H](C)O)C(=O)N3[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2	587389291	KMUXJVOHRBVXLW-REZLHMNWSA-N	495.488	1.913	5	1	JDBF	
C[N+](C)(CC/C=C1\c2ccccc2COc2ccccc21)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	95618886	NLZMYODDTAMNJM-GOSZAKIASA-O	472.514	1.301	5	1	JDBF	world
Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1C(=O)c2cccc3c(N4CCNCC4)ccc(c23)C1=O	1857545329	RISAGXWWZBQVSI-HNNXBMFYSA-N	464.482	1.320	5	1	JDBF	
NCC[C@@H]1NC(=O)N([C@@H](Cc2c(Sc3ccccc3[N+](=O)[O-])[nH]c3ccccc23)C(N)=O)C1=O	71340287	VLUAPHBVAPTDCB-RDJZCZTQSA-N	482.522	1.893	5	1	JDBF	
C[C@H](NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O	28563723	KFSXFOZAAIKWPM-ZYHUDNBSSA-N	452.378	1.196	5	1	JDBF	
CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(C3CCCCC3)CC2)cc1[N+](=O)[O-]	64704944	NKVQWTBIMWJHBV-UHFFFAOYSA-N	453.517	1.632	5	1	JDBF	
COC(=O)[C@]12C[N+](C)(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(C)[C@@H]2c1ccccn1	169346565	QVGIESHTZQKLCE-VSQYNUGQSA-N	453.519	1.182	5	1	JDBF	
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	40764028	HWGKIGOABHBWIB-QFIPXVFZSA-N	472.452	1.810	5	1	JDBF	
O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3ccc(Cn4cc(Cl)c([N+](=O)[O-])n4)o3)N2C(=O)[C@@H]2CCCN12	963225947	WIRWXLGSOUWFNY-ZQIUZPCESA-N	471.861	1.656	5	1	JDBF	
O=c1[nH]cc(F)c(=O)n1[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2CO1	29128453	XLEFWMVLYSIXPX-KRWDZBQOSA-N	462.415	1.508	5	1	JDBF	
CN1CCN(CCCNC(=O)CN(C)C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)CC1	82085743	NTUOXFDFXYQANW-UHFFFAOYSA-N	460.560	1.544	5	1	JDBF	
CO[C@@H]1[C@H](OC(=O)c2cccc3nc4cccc(CC=C(C)CO)c4nc23)O[C@H](C)[C@H](O)[C@H]1O	2356472900	LXDYYKKSSHBWGU-WKAOFIOHSA-N	468.506	1.903	5	1	JDBF	
CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	100782985	ZVGODNZUEWDIPM-VLGIOMCCSA-N	490.549	1.868	5	1	JDBF	endogenous,in-man
C[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCCCN1CCN(C)CC1	82083231	XEIPVAUIXZTVIA-OAHLLOKOSA-N	460.560	1.590	5	1	JDBF	
CO[C@@H]1CO[C@H](Oc2cc3c(c4oc5cccc(O)c5c(=O)c24)[C@@H]2C=CO[C@@H]2O3)[C@@H](O)[C@@H]1O	2356692634	FTRIBOHVBCUNQE-MEIBZPOCSA-N	456.403	1.470	5	1	JDBF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)N3CCNC(=O)C3)c2c1	587621029	NQNPWVRZOIWJOK-UHFFFAOYSA-N	487.494	1.766	5	1	JDBF	
CC(C)(C)OC(=O)NC[C@]1(c2ccccc2[N+](=O)[O-])c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963206496	PFSBQHWZHICKSM-XFAGBWLFSA-N	496.524	1.844	5	1	JDBF	
C[C@@]1(c2n[nH]cc2[N+](=O)[O-])N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963703593	LLKYKHUPBPTBNZ-IUKKYPGJSA-N	465.466	1.613	5	1	JDBF	
N=C(N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	13741901	UXENEMOUSFTOPO-AWEZNQCLSA-N	471.426	1.658	5	1	JDBF	
NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(N)=O	96909409	ICVVWVAGXZSUCQ-OALUTQOASA-N	475.933	1.688	5	1	JDBF	
O=C(NCCN1CCOCC1)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049097	GEYLVGZRVDVEKP-UNMCSNQZSA-N	468.466	1.864	5	1	JDBF	
CO[C@@H]1CO[C@H](Oc2cc3c(c4oc5cccc(O)c5c(=O)c24)[C@@H]2C=CO[C@@H]2O3)[C@H](O)[C@H]1O	2356692633	FTRIBOHVBCUNQE-BWJITHIVSA-N	456.403	1.470	5	1	JDBF	
O=[N+]([O-])c1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1	84652786	YNFVHIZGXLTKPH-SLHNCBLASA-N	450.831	1.371	5	1	JDBF	
COc1ccc2cc(C(=O)NCC[C@H](CCO)C[C@H](O)Cn3ccnc3[N+](=O)[O-])c(=O)oc2c1	26382404	AXGXAVBCZIOFGN-ZBFHGGJFSA-N	474.470	1.476	5	1	JDBF	
O=c1[nH]cnc2ncn([C@@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c4ccccc4CO3)c12	29128107	HVWGKBXYIMJCLB-KRWDZBQOSA-N	468.451	1.952	5	1	JDBF	
CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1	1857547137	OEDIBXHNMJMMBE-SFHVURJKSA-N	464.500	1.791	5	1	JDBF	
COc1ccc([C@]2(Cn3cc([N+](=O)[O-])nc3C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1	963217569	HDWYJYRRIMXJKQ-AXHZCLLHSA-N	491.508	1.533	5	1	JDBF	
O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1	169351267	OYDJNQORFHAAEZ-UHFFFAOYSA-N	452.274	1.179	5	1	JDBF	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N@+]3(C[C@@H](O)CN(CC)CC)[C@@H]1O	936069716	IXLGLCQSNUMEGQ-NOADQDHCSA-N	456.651	1.772	5	1	JDBF	in-man
O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(C2(O)CCCC2)[C@@H](O)[C@@H]1O	2356710662	MZUJDCMPYNSEID-LLUKFRMWSA-N	493.512	1.986	5	1	JDBF	
CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCOCCO)cc1	4039647	DXGVODZUUHKPHO-IFMALSPDSA-N	486.481	1.606	5	1	JDBF	
NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	96086640	SJTCEKJCCJBARK-ROUUACIJSA-N	498.452	1.842	5	1	JDBF	in-vitro
CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	85924694	ZVGODNZUEWDIPM-ORWVZUJPSA-N	490.549	1.868	5	1	JDBF	endogenous,in-man
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCOCCO	4152124	NPESEOSXFOJBFL-IFMALSPDSA-N	487.465	1.939	5	1	JDBF	
O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	40764140	KMFYJQMJXRKBEM-JOCHJYFZSA-N	472.452	1.810	5	1	JDBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1	45298563	IWRFXZILQDPICM-SFHVURJKSA-N	489.508	1.604	5	1	JDBF	
C[N+]1([C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	95618575	WLTPAELNPGRIGG-RLHPDJPESA-O	486.566	1.421	5	1	JDBF	world
NCCN(CCO)CCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82085081	CAAVJKARKPEEOL-GOSISDBHSA-N	477.543	1.119	5	1	JDBF	
COc1nc(OCCn2c([N+](=O)[O-])cnc2C)nc(OC(=O)[C@H](N)c2c[nH]c3ccccc23)n1	1857772838	KJCURFJHTLECPR-MRXNPFEDSA-N	468.430	1.459	5	1	JDBF	
O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1	586920345	JGQUWNYWZSTDMT-UHFFFAOYSA-N	466.497	1.466	5	1	JDBF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)CC2)CC1	586956195	ZANGDCMVRKJHCT-UHFFFAOYSA-N	468.511	1.923	5	1	JDBF	
O=C(O)c1nn(Cc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1I	587184526	AMBLXVNHMGJGMF-UHFFFAOYSA-N	458.128	1.927	5	1	JDBF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCc3ccccc3[N+](=O)[O-])O[C@H]2[C@H]1O	169346268	IWHQVJYZZZYZNZ-CNLAAPNLSA-N	464.331	1.315	5	1	JDBF	
O=C(NCCN1CCOCC1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049095	GEYLVGZRVDVEKP-IRLDBZIGSA-N	468.466	1.864	5	1	JDBF	
Cc1ccnc2c1CCN[C@@]21C[C@@H]2[C@H]([C@H](C)O)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1	963070165	FHGAQEDGIZGYBS-DAROTPSZSA-N	466.494	1.363	5	1	JDBF	
CN1CCN(c2ccc(=NCCN=c3ccc([N+](=O)[O-])c(N)[nH]3)[nH]c2-c2ccccc2Cl)C(=O)C1	1911580414	HQXZPHWAOCIONE-UHFFFAOYSA-N	496.959	1.934	5	1	JDBF	
Cc1cn([C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3CO2)c(=O)[nH]c1=O	66066047	JDDBOZMFXGUKQN-GOSISDBHSA-N	458.452	1.678	5	1	JDBF	
O=C(c1ccc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2c1)N1CCN(CCO)CC1	586920568	MVPLRMZZWVDGSW-UHFFFAOYSA-N	473.511	1.195	5	1	JDBF	
CC[N+](C)(CC)Cn1c(=O)c2ccc3c(=O)n(C[N+](C)(CC)CC)c(=O)c4ccc(c1=O)c2c34	72108166	BNEHHRDLOWGFMQ-UHFFFAOYSA-N	466.582	1.953	5	1	JDBF	
NCCN(CCO)CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1	82081262	LVYJNJRESSHODL-MRXNPFEDSA-N	491.570	1.367	5	1	JDBF	
CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1[N+](=O)[O-]	586941227	GWXMBMFDOSCFEF-UHFFFAOYSA-N	458.499	1.918	5	1	JDBF	
COc1cccc(-n2nnnc2SCn2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)c1	1772635575	GRIGOBBJLBCISE-UHFFFAOYSA-N	456.404	1.891	5	1	JDBF	
O=C(NCCNCCNc1n[n+]([O-])c2ccccc2[n+]1[O-])c1cccc2cc3ccccc3nc12	100922066	CNJOBHFGJSNUMC-UHFFFAOYSA-N	469.505	1.635	5	1	JDBF	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587221557	WDHQIXAINFDWGS-VXNVDRBHSA-N	458.225	1.058	5	1	JDBF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1	586936905	OSQVRIVXQYHAOL-CYBMUJFWSA-N	473.920	1.974	5	1	JDBF	
CC(=O)OC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@H](OC(C)=O)[C@@H](OC=O)[C@@H]1OC(C)=O	95921574	YNKYEWMHVXEIGJ-FQBWVUSXSA-N	489.817	1.320	5	1	JDBF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCO)c([N+](=O)[O-])cc1OC	4039794	VWVVATQOJAHBIV-CTNGQTDRSA-N	458.471	1.878	5	1	JDBF	
O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	40764141	KMFYJQMJXRKBEM-QFIPXVFZSA-N	472.452	1.810	5	1	JDBF	
CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)C[C@H](N)[C@H]1NC(C)=O	1857599574	AGDGJKFKCMAGJI-YTFSRNRJSA-N	499.572	1.587	5	1	JDBF	
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1O[C@H]3[C@@H](O)C(O)[C@@H]1O	2356663335	BMJYHEPSACPGBL-NBMBROAQSA-N	455.426	1.910	5	1	JDBF	
CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1cc(F)c(=O)[nH]c1=O	29127949	VKVDYXVSLWEQHG-SFHVURJKSA-N	494.457	1.117	5	1	JDBF	
CC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O	238763036	WMLBQOCWBZNSJH-GHHGTSARSA-N	499.564	1.940	5	1	JDBF	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1	586935566	INGICIYPHHDWKF-UHFFFAOYSA-N	454.262	1.664	5	1	JDBF	
NCCN(CCO)CCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1	82081261	LVYJNJRESSHODL-INIZCTEOSA-N	491.570	1.367	5	1	JDBF	
CC(=O)Nc1ccc(S(=O)(=O)Oc2cc(ON[N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	377810241	FLXWMSMIZUSVFA-UHFFFAOYSA-O	485.411	1.283	5	1	JDBF	
C[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCOCCN1CCNCC1	82083235	FHFJSXHUPVIRIN-OAHLLOKOSA-N	477.543	1.302	5	1	JDBF	
O=C1[C@H]2[C@@H]3C=C[C@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1	101956327	SRDBQIYAXDWZJP-QUJKESNLSA-N	455.448	1.386	5	1	JDBF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc([N+](=O)[O-])cnc4[nH]3)CC2)CC1	586954893	AVHOHSJPPWSUEH-UHFFFAOYSA-N	451.509	1.179	5	1	JDBF	
CC=C(C)C(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)OC(C)=O)[C@H]12	2356590534	RNBFPTRMAOPUSS-PJYWECNUSA-N	469.531	1.542	5	1	JDBF	
O=c1nc(C2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2n(Cc3ccccc3)[nH]nc1-2	104179641	KJCSGJYNQLCWRE-UHFFFAOYSA-N	495.521	1.991	5	3	JDBF	
CN1C(=O)[C@](O)(C(=O)c2ccccc2O)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12	85989419	RSXKOQCXGUIAAD-KSFYIVLOSA-N	452.423	1.195	5	1	JDBF	
O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1OCCCO	2356486747	CCEZFCLFJJHBFD-QJXQVQFTSA-N	497.500	1.080	5	1	JDBF	
O=c1nc(C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2n(Cc3ccccc3)[nH]nc1-2	104179644	ZKVPAYXDDJANOD-UHFFFAOYSA-N	495.521	1.991	5	3	JDBF	
C/C=C1\C(=O)O[C@H]2CC[N+]3(C)CC=C(OCC(=O)[C@@](C)(OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O)[C@H]2O3	238751854	JYCIHINDEPKHOH-HJVDKKFISA-N	466.507	1.381	5	1	JDBF	
COC(=O)[C@]12C[N+](C)(C)C[C@](C(=O)OC)(C1=O)[C@H](c1ccccn1)N(C)[C@H]2c1ccccn1	40743003	QVGIESHTZQKLCE-CVKIWWORSA-N	453.519	1.182	5	1	JDBF	
CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1	95605299	OSXBLIHEBQJFEX-UHFFFAOYSA-N	478.502	1.558	5	1	JDBF	
COc1cc2ccc(=O)c3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c4c5ccccc5oc1c4c23	2356434997	MQPYGQGPGUGVOU-JRZQOJRVSA-N	478.453	1.878	5	1	JDBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)([C@]2(O)CC[C@H](O)C2)[C@H](O)[C@H]1O	2356351061	PFZDDWLJALOZJV-HLJMDJEXSA-N	479.485	1.465	5	1	JDBF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N1CCNCC1	82084281	QUGGJJMWTOMBQA-INIZCTEOSA-N	492.583	1.075	5	1	JDBF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc([N+](=O)[O-])c4[nH]3)CC2)CC1	586955785	MUIRKOKSBQBXLP-UHFFFAOYSA-N	450.521	1.784	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274978	PDMIICDVQNEQCN-ZFORQUDYSA-N	475.502	1.470	5	1	JDBF	
Nc1ccc(N)c2c1C(=O)c1cccc([N+](=O)[O-])c1[C@@]21c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963206450	PBNLBEFKKRCRLO-TZPNTHKFSA-N	499.487	1.077	5	1	JDBF	
N=C(N)NCCC[C@H]1NC(=O)[C@@H](Cc2cn(Sc3ccccc3[N+](=O)[O-])c3ccccc23)NC1=O	26749518	KRJCDSQTQDAOCE-IAGOWNOFSA-N	495.565	1.894	5	1	JDBF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)CS(N)(=O)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1	40938158	WSDDLOFMSFDUOC-CYBMUJFWSA-N	494.551	1.933	5	1	JDBF	
C[C@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C	26020347	XMHMTBSYXBICJK-STQMWFEESA-N	490.517	1.489	5	1	JDBF	
C[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCCCN1CCN(C)CC1	82083496	GCYHBCZYMUCATL-OAHLLOKOSA-N	460.560	1.590	5	1	JDBF	
CN1C(=O)[C@@](O)(Cc2cccc(O)c2)N(C)C(=O)[C@H]1Cc1c[nH]c2ccc(F)c([N+](=O)[O-])c12	2356862637	HXOUKMUIBAVWHV-VGSWGCGISA-N	456.430	1.694	5	1	JDBF	
C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2[N+](=O)[O-])s1)C(=O)N(CCCO)CC(=O)O	145956930	UMKDPGBFQCLKCM-GFCCVEGCSA-N	492.510	1.634	5	1	JDBF	
CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1	40956313	TWFVKEOACOYDTM-UHFFFAOYSA-N	474.539	1.797	5	1	JDBF	
CC(C)(C)OC(=O)NC[C@@]1(c2ccccc2[N+](=O)[O-])c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963206491	PFSBQHWZHICKSM-LLJLJFOGSA-N	496.524	1.844	5	1	JDBF	
CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-]	95604196	HFJFCGZRYWLRRQ-UHFFFAOYSA-N	464.475	1.216	5	1	JDBF	
COc1ccc(NC(=O)[C@@H](C)N(C)c2c([N+](=O)[O-])cc(C(=O)NCCO)cc2[N+](=O)[O-])cc1	27102139	RNXIFTRWNQMURM-GFCCVEGCSA-N	461.431	1.697	5	1	JDBF	
CN(CC(=O)N1CCN(c2ccccc2F)CC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1	95603661	RLWMYROVZRJRSB-UHFFFAOYSA-N	478.502	1.558	5	1	JDBF	
C[N+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	100053593	WLTPAELNPGRIGG-ZUHAZZPUSA-O	486.566	1.421	5	1	JDBF	world
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc([N+](=O)[O-])cnc4[nH]3)cccc12	586935707	MQDQJBDNUILSGB-MRXNPFEDSA-N	483.510	1.980	5	1	JDBF	
CN1CCN(C(=O)c2cc(N3CCN(C(=O)n4nnc5ccccc54)CC3)ccc2[N+](=O)[O-])CC1	95575574	JJDHTCVOKYLIEN-UHFFFAOYSA-N	478.513	1.517	5	1	JDBF	
COCCNc1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1[N+](=O)[O-]	587264115	ASZVYNHLLINOKF-UHFFFAOYSA-N	468.514	1.947	5	1	JDBF	
CC(C)[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(CCN)CCO	82082135	NDUDBGSJIRAVQA-GOSISDBHSA-N	479.559	1.269	5	1	JDBF	
NCCCNCCCCNCCCNC[C@@H](O)COc1cc(O)c2c(=O)c3ccccc3oc2c1	1772582694	USKZSXAUWAMKEK-LJQANCHMSA-N	486.613	1.679	5	1	JDBF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)NC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1NC(C)=O	1772628801	KFWTXHFJHNBVDR-IPMKNSEASA-N	475.502	1.711	5	1	JDBF	
O=C(O)c1cn(C2CC2)c2nc(N3CCN(C(=O)c4ccco4)CC3)c([N+](=O)[O-])cc2c1=O	28867420	LHZIRLNCIGETPZ-UHFFFAOYSA-N	453.411	1.893	5	1	JDBF	
COC(=O)[C@@]12C[N+](C)(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(C)[C@@H]2c1ccccn1	169346566	QVGIESHTZQKLCE-DJEYIWCMSA-N	453.519	1.182	5	1	JDBF	
CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)CCc3cc4c(O)nc(O)nc4nc32)c([N+](=O)[O-])c1	587562948	NQDVFNTUZVWFIB-CQSZACIVSA-N	458.408	1.230	5	1	JDBF	
Cc1cn([C@@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])c3ccccc3CO2)c(=O)[nH]c1=O	66066044	GDOCJVNWJJQQRE-SFHVURJKSA-N	458.452	1.678	5	1	JDBF	
Cc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1Cl	587274999	PKYRUSLOMHQEMT-YUAHOQAQSA-N	467.866	1.135	5	1	JDBF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](OCCO)c2cc3c([N+](=O)[O-])cccc3nc2-1	27198472	CCAKCVJGRURTBQ-UNMCSNQZSA-N	453.407	1.495	5	1	JDBF	
CO[C@@H]1[C@H](OC(=O)c2cccc3nc4cccc(CC=C(C)CO)c4nc23)O[C@H](C)[C@H](O)[C@@H]1O	2356472899	LXDYYKKSSHBWGU-UJCVSGBESA-N	468.506	1.903	5	1	JDBF	
COc1cc2oc3c(S(=O)(=O)N4CCN(C)CC4)c(OC)cc(OC)c3c(=O)c2cc1OC	49089036	UGMSAEOYWBZUKD-UHFFFAOYSA-N	478.523	1.917	5	1	JDBF	
CC[C@H](C)[C@@H](NC(=O)C=CC=CC=CC=CC=CC=CC=CC(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O	2356672092	WMLBQOCWBZNSJH-MZLICYQSSA-N	499.564	1.940	5	1	JDBF	
C[n+]1c2ccccc2c(NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)c2oc3ccccc3c21	1772626043	PDXLKKBHOYHSCG-SFHVURJKSA-O	492.556	1.790	5	1	JDBF	
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1O[C@H]3[C@@H](O)[C@H](O)[C@H]1O	2356663334	BMJYHEPSACPGBL-CLCBZUSPSA-N	455.426	1.910	5	1	JDBF	
C[N+](C)(CCCCNC(=O)Cc1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N	73198405	GEEAOPGETSZOEA-UHFFFAOYSA-O	483.424	1.893	5	1	JDBF	
O=C(O)CN1CN(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cc(Br)cnc21	71329754	OHYDYVAGAOHWOY-UHFFFAOYSA-N	457.262	1.805	5	1	JDBF	
C[N+]1([C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	261494682	WLTPAELNPGRIGG-UOVZVLGCSA-O	486.566	1.421	5	1	JDBF	world
COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC	4049179	WYYYUCJJIZWXNB-CTNGQTDRSA-N	459.455	1.829	5	1	JDBF	
CC(=Cc1c(O)ccc2c1oc(=O)c1c3ccc(O[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)cc3oc21)CO	2356566946	ABAGMVBDRGATCJ-CDNOPDGFSA-N	470.430	1.611	5	1	JDBF	
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1N[C@@H]3[C@@H](O)[C@H](O)[C@H]1O	101326048	LMDJSKRXAHPJEB-HPCSZIQYSA-N	454.442	1.483	5	1	JDBF	
O=C1[C@@H]2[C@H]3C=C[C@@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1	169296949	SRDBQIYAXDWZJP-OCQZMCQHSA-N	455.448	1.386	5	3	JDBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(I)cnc2[nH]1	587274089	YKXDAJJNEFJYAI-RYUDHWBXSA-N	469.195	1.504	5	1	JDBF	
CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc([N+](=O)[O-])cc4)C[C@H]3N2C1=O	169307817	AQTFKDCKLOSLNK-ORDMVQLLSA-N	457.575	1.705	5	1	JDBF	
C[N+](C)(CCCCNC(=O)CCc1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N	73198819	XWYWPXXWHKMGMN-UHFFFAOYSA-O	463.006	1.630	5	1	JDBF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+]4(CC3)C[n+]3c(C)cc(C)c(C(=O)O)c3N4)nc21	1857566254	YWFMSRNJDGYBOM-UHFFFAOYSA-P	498.515	1.491	5	1	JDBF	
O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(C2(O)CCCC2)[C@H](O)[C@H]1O	2356710663	MZUJDCMPYNSEID-WDGUNVFXSA-N	493.512	1.986	5	1	JDBF	
COc1ccc(NC(=O)[C@H](C)N(C)c2c([N+](=O)[O-])cc(C(=O)NCCO)cc2[N+](=O)[O-])cc1	27102142	RNXIFTRWNQMURM-LBPRGKRZSA-N	461.431	1.697	5	1	JDBF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@H](C)O)cc1	586934381	GVDISEAPZFTIPS-FVMDXXJSSA-N	451.417	1.788	5	1	JDBF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cc1C(=O)NCCC(=N)N	137176733	XYQGYGFXXBFQKC-UHFFFAOYSA-N	483.489	1.171	5	1	JDBF	
C[N+]1([C@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	100053597	WLTPAELNPGRIGG-JRLOEVAMSA-O	486.566	1.421	5	1	JDBF	world
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)CC1	653787747	QGMATUJZELIVBP-HXUWFJFHSA-N	495.514	1.484	5	1	JDBF	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1	586935463	HJXZEYARQLVDNN-UHFFFAOYSA-N	454.262	1.664	5	1	JDBF	
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1	95564721	MHQTWKSYAFSWAO-XXLKIAMFSA-O	466.514	1.200	5	1	JDBF	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1C=C[C@@]2(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])O1	263592136	SRDBQIYAXDWZJP-HVSHLEFESA-N	455.448	1.386	5	3	JDBF	
COc1ccc(NC(=O)[C@@H](C)Nc2c([N+](=O)[O-])cc(C(=O)NC[C@@H](O)CO)cc2[N+](=O)[O-])cc1	27102740	QLRYHSVWHHPEHL-BXUZGUMPSA-N	477.430	1.034	5	1	JDBF	
CN1C(=O)[C@@](O)(Cc2cccc(O)c2)N(C)C(=O)[C@@H]1Cc1c[nH]c2ccc(F)c([N+](=O)[O-])c12	2356862632	HXOUKMUIBAVWHV-JTSKRJEESA-N	456.430	1.694	5	1	JDBF	
CN(Cc1nc2cc([N+](=O)[O-])ccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2	26935479	HNEVBCGJVYCVNV-SFHVURJKSA-N	466.454	1.971	5	1	JDBF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)nc21	1857601022	BCCGAAXJANJXIP-UHFFFAOYSA-N	473.465	1.489	5	1	JDBF	
O=C(N[C@H]1CCC[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	1772606190	SGEXJJUVAJAGHF-QTPAZIJBSA-N	491.566	1.513	5	1	JDBF	
C[C@@H]1CC(=O)NN=C1c1ccc(N2CCN(C(=N)NCCCc3c[nH]cn3)CC2)c([N+](=O)[O-])c1	4769712	GADWFIXUPMYVIJ-OAHLLOKOSA-N	467.534	1.457	5	1	JDBF	
O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc([N+](=O)[O-])ccc43)nn2)c2ccc(F)cc21	84652682	MFQPKDIFQDWYSR-UHFFFAOYSA-N	464.369	1.284	5	1	JDBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCOCCO	4152125	NPESEOSXFOJBFL-IRLDBZIGSA-N	487.465	1.939	5	1	JDBF	
CC(=O)Oc1ccccc1C(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	377795140	YZMUDILESIDTLQ-UHFFFAOYSA-N	475.394	1.379	5	1	JDBF	
CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cc(F)c(=O)[nH]c1=O	29127947	VAWMRPAVVMSJNO-SFHVURJKSA-N	494.457	1.117	5	1	JDBF	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587218987	MXPNNRZPHMVEPU-JGVFFNPUSA-N	458.225	1.058	5	1	JDBF	
CN1CCN(c2cc(OC(F)(F)F)ccc2CN[C@@H]2COc3nc([N+](=O)[O-])cn3C2)CC1	72180260	CGOHFOHXMKKBEF-AWEZNQCLSA-N	456.425	1.993	5	1	JDBF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)N1CCNCC1	82084282	QUGGJJMWTOMBQA-MRXNPFEDSA-N	492.583	1.075	5	1	JDBF	
O=C1[C@@H]2[C@H]3C=C[C@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1	13555364	SRDBQIYAXDWZJP-LAVAIGHBSA-N	455.448	1.386	5	1	JDBF	
O=c1[nH]c(=O)n([C@@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])c3ccccc3CO2)cc1F	29128559	NQFSDHDOVYGPGH-KRWDZBQOSA-N	462.415	1.508	5	1	JDBF	
CC1(C)O[C@H]2O[C@H]([C@H](CCO)n3cnc4c(N)ncnc43)[C@H](Oc3ccccc3[N+](=O)[O-])[C@H]2O1	1857648772	MQEBSIFNZHZBQO-DPWIVKBBSA-N	472.458	1.564	5	1	JDBF	
COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCN(CCO)CC2)c(=O)c2cc([N+](=O)[O-])ccc12	1772620069	AFJJPPSGYUGMFF-UHFFFAOYSA-N	493.520	1.525	5	1	JDBF	
CO[C@H]1[C@H](OC(=O)c2cccc3nc4cccc(C/C=C(\C)CO)c4nc23)O[C@@H](C)[C@H](O)[C@H]1O	1772594171	LXDYYKKSSHBWGU-HWIAOOBISA-N	468.506	1.903	5	1	JDBF	
CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCn4cc(C(=O)O)nc4C3)nc21	28868384	JKNLASDYDOTIOZ-UHFFFAOYSA-N	456.415	1.673	5	1	JDBF	
CC(=O)N1CCN(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cccc([N+](=O)[O-])c2)CC1	82135641	QCQSSSQYZIFIIM-UHFFFAOYSA-N	481.513	1.025	5	1	JDBF	
NCCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	49017048	CARWKHRLOGZWPU-AWEZNQCLSA-N	456.502	1.769	5	1	JDBF	
C[C@]1(c2n[nH]cc2[N+](=O)[O-])N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21	963703590	LLKYKHUPBPTBNZ-BSRJHKFKSA-N	465.466	1.613	5	1	JDBF	
O=[N+]([O-])c1ccc(CSc2nc(NC3CCC3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	28875740	TWAJJOPOBIGCAK-WVSUBDOOSA-N	488.526	1.603	5	1	JDBF	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587218989	MXPNNRZPHMVEPU-SFYZADRCSA-N	458.225	1.058	5	1	JDBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)([C@]2(O)CC[C@H](O)C2)[C@H](O)[C@@H]1O	2356351063	PFZDDWLJALOZJV-YXMWRREMSA-N	479.485	1.465	5	1	JDBF	
O=C1[C@@H]2[C@@H]3C=C[C@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1	101956323	SRDBQIYAXDWZJP-CQSHLORDSA-N	455.448	1.386	5	1	JDBF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1	587868692	OSGJJNDCSNOBTF-UHFFFAOYSA-N	463.336	1.863	5	1	JDBF	
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1	40979408	UUEPOYYXFQQVJH-UHFFFAOYSA-N	480.524	1.544	5	1	JDBF	
COc1ccc(Cc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957312	XZBRQCIRWVMZBI-UHFFFAOYSA-N	477.455	2.000	5	1	JDBF	
CN(C)C(=O)C(=O)N1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5ccc(N)nc5)cc4c32)CC1	1772602725	WFYLLYJORFEZBO-UHFFFAOYSA-N	489.511	1.980	5	1	JDBF	
CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1	72113744	TZNFXBZYEMITOS-MLNNCEHLSA-N	471.558	1.173	5	1	JDBF	
CC1=C(c2ccc3nc([C@@H](O)[C@H](O)C(=O)Nc4ccc([N+](=O)[O-])cc4)[nH]c3c2)NNC(=O)C1	587274016	XYVCOZJMQSBUOV-OALUTQOASA-N	452.427	1.260	5	1	JDBF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cncc([N+](=O)[O-])c2[nH]1	587044993	BKNPMIXXMXESCA-HAHWVIBASA-N	490.590	1.878	5	1	JDBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1OCCCO	2356734569	YLLSDORRZNBFFZ-AGDMDRQQSA-N	467.474	1.588	5	1	JDBF	
O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1OCCCO	2356486745	CCEZFCLFJJHBFD-PMHJDTQVSA-N	497.500	1.080	5	1	JDBF	
CC=C(C)C(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)OC(C)=O)[C@H]12	2356590535	RNBFPTRMAOPUSS-ZWHZQNQFSA-N	469.531	1.542	5	1	JDBF	
CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCOCCO)cc1	4039655	DXGVODZUUHKPHO-IRLDBZIGSA-N	486.481	1.606	5	1	JDBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1OCCCO	2356734570	YLLSDORRZNBFFZ-ONTNHIFESA-N	467.474	1.588	5	1	JDBF	
Cc1ccc(CC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1	73198404	ZCUVPDONCFDXLI-UHFFFAOYSA-O	463.006	1.548	5	1	JDBF	
Cc1ccc2c(ccc3nc([C@H]4O[C@@H](OCCn5c([N+](=O)[O-])cnc5C)[C@H](O)[C@@H](O)[C@@H]4O)[nH]c32)n1	587274899	OYACIUZHPDXTMC-SXFAUFNYSA-N	484.469	1.030	5	1	JDBF	
CC=C(C)C(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)OC(C)=O)[C@@H]12	2356590532	RNBFPTRMAOPUSS-JERDQVGFSA-N	469.531	1.542	5	1	JDBF	
CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCOCCO)cc1	4039662	DXGVODZUUHKPHO-RBBKRZOGSA-N	486.481	1.606	5	1	JDBF	
CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1cc(F)c(=O)[nH]c1=O	29127950	VKVDYXVSLWEQHG-GOSISDBHSA-N	494.457	1.117	5	1	JDBF	
NCCN(CCO)CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1	82081144	XOTHCHLKRZFVLZ-QGZVFWFLSA-N	491.570	1.367	5	1	JDBF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1	586936908	OSQVRIVXQYHAOL-ZDUSSCGKSA-N	473.920	1.974	5	1	JDBF	
O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587269918	UDBHNNMQQVJMAF-UHFFFAOYSA-N	453.455	1.613	5	1	JDBF	
COC(=O)[C@]12C[N+](C)(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(C)[C@@H]2c1ccccn1	28118253	QVGIESHTZQKLCE-XUFREYRYSA-N	453.519	1.182	5	1	JDBF	
C[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCCCN1CCN(C)CC1	82083227	XEIPVAUIXZTVIA-HNNXBMFYSA-N	460.560	1.590	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274168	NNJWDLWFDJXPLL-RNGZQALNSA-N	488.284	1.480	5	1	JDBF	
Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCc4cccs4)c3nc12	1857597281	IHAUHZPKRMYNDY-UHFFFAOYSA-N	492.605	1.803	5	1	JDBF	
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1[N+](=O)[O-]	95921566	QRTBXKQNJNHRNW-GWBBYGMBSA-N	470.435	1.671	5	1	JDBF	
O=[N+]([O-])c1ccc(-n2nnnc2SCn2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1	1772658195	YNQOQMGPCSHKET-UHFFFAOYSA-N	471.375	1.790	5	1	JDBF	
CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCOCCO)cc1	4039670	DXGVODZUUHKPHO-UNMCSNQZSA-N	486.481	1.606	5	1	JDBF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc([N+](=O)[O-])cnc4[nH]3)cccc12	586935706	MQDQJBDNUILSGB-INIZCTEOSA-N	483.510	1.980	5	1	JDBF	
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	40764027	HWGKIGOABHBWIB-JOCHJYFZSA-N	472.452	1.810	5	1	JDBF	
N[C@@H](CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	587274531	YLKZTUVWFYRPBW-KRWDZBQOSA-N	488.526	1.391	5	1	JDBF	
CN1CCc2c(Br)cccc2[C@]1([C@H](O)CO)[C@@H](CO)NNc1ccccc1[N+](=O)[O-]	963279651	IGENOHLURMFVHK-VAMGGRTRSA-N	481.347	1.371	5	1	JDBF	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587221554	WDHQIXAINFDWGS-APPZFPTMSA-N	458.225	1.058	5	1	JDBF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@H]([C@H](C)O)C(=O)N3[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2	587389287	KMUXJVOHRBVXLW-IATZGBELSA-N	495.488	1.913	5	1	JDBF	
CN1CCc2c(Br)cccc2[C@]1([C@H](O)CO)[C@H](CO)NNc1ccccc1[N+](=O)[O-]	963279652	IGENOHLURMFVHK-XUVXKRRUSA-N	481.347	1.371	5	1	JDBF	
CCCCNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	28875735	APGUBFBFIZVHIG-WVSUBDOOSA-N	490.542	1.850	5	1	JDBF	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H]([N+](C)(C)C2CCCCC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	103173872	FMMBXNBGMXYFKT-ZGJYDULXSA-N	458.528	1.479	5	1	JDBF	
Cc1c(Cl)ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12	587274951	XONQULDBENIKIE-YUAHOQAQSA-N	467.866	1.135	5	1	JDBF	
O=C1[C@H]2[C@H]3C=C[C@@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1	169296952	SRDBQIYAXDWZJP-NKMKZGIRSA-N	455.448	1.386	5	3	JDBF	
O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)nc(NCCN3CCOCC3)n2)cc1	28341791	YMLCRADOQZTRLK-UHFFFAOYSA-N	473.538	1.012	5	1	JDBF	
CC1(C)O[C@H]2O[C@H]([C@@H](CCO)n3cnc4c(N)ncnc43)[C@H](Oc3ccccc3[N+](=O)[O-])[C@H]2O1	1857771856	MQEBSIFNZHZBQO-WRMYNCHHSA-N	472.458	1.564	5	1	JDBF	
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc([N+](=O)[O-])cc54)CC3)nc2N1	34843446	VEXIRMNIIKRZHJ-UHFFFAOYSA-N	482.497	1.300	5	1	JDBF	
COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccncc1	72113719	WSFHPFHUSXTDTD-VXKWHMMOSA-N	492.488	1.937	5	1	JDBF	
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@](O)(C(=O)O)[C@H](O)C3	43121471	HBMVUALJSJNKQX-BZQUYTCOSA-N	455.426	1.976	5	1	JDBF	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(C[C@H](O)CN(CC)CC)[C@@H]1O	936069718	IXLGLCQSNUMEGQ-SQUJODMJSA-N	456.651	1.772	5	1	JDBF	in-man
Cc1c(OCC(=O)N2CCOCC2)ccc2c(=O)c3ccc(OCC(=O)N4CCOCC4)cc3oc12	653840651	ZIJULPXHLIKVEC-UHFFFAOYSA-N	496.516	1.730	5	1	JDBF	
C[N+](C)(C)c1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	84669508	MHNLWOPTPFBATC-UHFFFAOYSA-N	496.631	1.740	5	1	JDBF	
N=c1c(C(=O)NCCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1CCc1cccs1	1857603845	SNRQGLDPQUZXBD-UHFFFAOYSA-N	492.605	1.885	5	1	JDBF	
C[C@H]1CC(=O)NN=C1c1ccc(N2CCN(C(=N)NCCCc3c[nH]cn3)CC2)c([N+](=O)[O-])c1	13886719	GADWFIXUPMYVIJ-HNNXBMFYSA-N	467.534	1.457	5	1	JDBF	
Cn1cc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])o3)cn2C)cc1C(=O)NCCC(=N)N	29409486	LXLISUPFCNELLT-UHFFFAOYSA-N	470.446	1.425	5	1	JDBF	
CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]	95604424	IHPPJKOOQZXXOZ-UHFFFAOYSA-N	478.502	1.606	5	1	JDBF	
CO[C@@H]1O[C@]2(C[C@]34CC[C@H](O)[C@]13COC4=O)Oc1ccc(O)c3c(=O)oc4ccc(O)c2c4c13	2356386247	ALBCWJCDEWHIEL-WVMDRPGDSA-N	468.414	1.980	5	1	JDBF	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587221555	WDHQIXAINFDWGS-CBAPKCEASA-N	458.225	1.058	5	1	JDBF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	587273940	WWAQWIATTALXTD-ROUUACIJSA-N	477.499	1.535	5	1	JDBF	
COc1ccc2ccc3oc4c(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cccc4c(=O)c3c2c1	2356770730	GQBRXTQNCJBALR-JDZKBBQMSA-N	454.431	1.287	5	1	JDBF	
O=c1[nH]cnc2ncn([C@H]3CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])c4ccccc4CO3)c12	29128110	FJMXWTCOAVKABY-QGZVFWFLSA-N	468.451	1.952	5	1	JDBF	
O=C(c1ccc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c2c1)N1CCN(CCO)CC1	587092111	RLRKUAZJYCJEQK-UHFFFAOYSA-N	467.408	1.647	5	1	JDBF	
C[n+]1c2ccccc2c(NCC(=O)NCC(=O)N[C@H](CCCCN)C(=O)O)c2oc3ccccc3c21	1772626042	PDXLKKBHOYHSCG-GOSISDBHSA-O	492.556	1.790	5	1	JDBF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN	82084276	DHXIRLXULPDCLE-AWEZNQCLSA-N	467.529	1.145	5	1	JDBF	
CC(=O)N1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc([N+](=O)[O-])c2)CC1	82135648	BJWKIGZONDHZFZ-QGZVFWFLSA-N	481.513	1.058	5	1	JDBF	
O=C(NCCN1CCOCC1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049096	GEYLVGZRVDVEKP-RBBKRZOGSA-N	468.466	1.864	5	1	JDBF	
NCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCN)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56	103242780	MLAXBGUZCGSTDS-UHFFFAOYSA-N	476.492	1.880	5	1	JDBF	
COc1ccc2cc(C(=O)NCC[C@@H](CCO)C[C@H](O)Cn3ccnc3[N+](=O)[O-])c(=O)oc2c1	26382399	AXGXAVBCZIOFGN-HOCLYGCPSA-N	474.470	1.476	5	1	JDBF	
COC(=O)c1c(O)c(SC[C@@H](NC(C)=O)C(=O)O)cc2nc3c(C(=O)O)cccc3nc12	34073953	OASZWJLWTQFSBQ-GFCCVEGCSA-N	459.436	1.655	5	1	JDBF	biogenic
C[N+]1([C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	261494681	WLTPAELNPGRIGG-UESLGIOMSA-O	486.566	1.421	5	1	JDBF	world
CO[C@@H]1O[C@]2(C[C@]34CC[C@@H](O)[C@]13COC4=O)Oc1ccc(O)c3c(=O)oc4ccc(O)c2c4c13	2356386246	ALBCWJCDEWHIEL-RAEJBKIPSA-N	468.414	1.980	5	1	JDBF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1	586936470	NQBJDTAWXJUMGO-LBPRGKRZSA-N	473.920	1.974	5	1	JDBF	
COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3c(=O)n(CCN(C)C)c(=O)n2c31	5581653	BUBDQXPKYYLUQB-UHFFFAOYSA-N	451.527	1.109	5	1	JDBF	
CCCNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	28875726	UFIVZTJVZRBGLE-NVQRDWNXSA-N	476.515	1.460	5	1	JDBF	
COc1cc2c(=O)n(CCNC(CO)CO)c3c4cc5c(cc4ncc3c2cc1OC)OCO5	43022406	WHCMCUYEHCTZJB-UHFFFAOYSA-N	467.478	1.392	5	1	JDBF	
O=C1[C@H]2[C@@H]3C=C[C@@](CNS(=O)(=O)c4ccccc4[N+](=O)[O-])(O3)[C@@H]2C(=O)N1c1ccccc1	169296948	SRDBQIYAXDWZJP-DBSRCYSRSA-N	455.448	1.386	5	1	JDBF	
COc1ccc(NC(=O)[C@H](C)Nc2c([N+](=O)[O-])cc(C(=O)NC[C@@H](O)CO)cc2[N+](=O)[O-])cc1	27102744	QLRYHSVWHHPEHL-SMDDNHRTSA-N	477.430	1.034	5	1	JDBF	
CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1[N+](=O)[O-]	586941043	CIKUDSCZDYSYKQ-UHFFFAOYSA-N	485.569	1.922	5	1	JDBF	
O=C(c1ccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1)N1CCN(CCO)CC1	587263800	FBISANFYSXKJFJ-UHFFFAOYSA-N	454.443	1.720	5	1	JDBF	
CC(=O)NCSC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN	82084204	OEMBCPCUNZPXLS-HNNXBMFYSA-N	467.529	1.145	5	1	JDBF	
CNC(=O)[C@@](C)(C(=O)NO)N(C)C(=O)c1ccc(/C=C/c2ccc(CN3CCOCC3)cc2)cc1	206706497	NLMVDBLPUULACV-MUTNHWFVSA-N	480.565	1.771	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)c(F)c(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275095	UDLAKXUWKFDVLJ-RNGZQALNSA-N	489.819	1.105	5	1	JDBF	
C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)OC(C)=O)[C@H]12	38802517	RNBFPTRMAOPUSS-NAVWAALUSA-N	469.531	1.542	5	1	JDBF	
COc1cc2c(oc(=O)c3cc(CO)cc(OC)c32)c2c([C@@H]3O[C@H]([C@H](C)O)[C@H](O)[C@H]3O)ccc(O)c12	2356864419	VUNARZZUMRROHN-HKNOINPFSA-N	498.484	1.857	5	1	JDBF	
CCCc1cc(=O)oc2c3c(cc(OCCOC(=O)c4cnccn4)c12)O[C@H]([N+](=O)[O-])[C@H]3O	169343001	IFQUEWNWFQYFDO-ICSRJNTNSA-N	457.395	1.800	5	1	JDBF	
CO[C@@H]1O[C@]2(C[C@]34CC[C@@H](O)[C@@]13COC4=O)Oc1ccc(O)c3c(=O)oc4ccc(O)c2c4c13	2356386245	ALBCWJCDEWHIEL-QRGCJQTNSA-N	468.414	1.980	5	1	JDBF	
C[C@H](CC(=N)N)NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C	139374345	OZCPSPNOCQNRAP-GFCCVEGCSA-N	497.516	1.559	5	1	JDBF	
COc1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(OC)c([N+](=O)[O-])c1	587261000	OVJNCFIBQMJZEB-UHFFFAOYSA-N	455.471	1.905	5	1	JDBF	
O=c1[nH]c(=O)n([C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3CO2)cc1F	29128618	ONQINZBEWOXOKL-QGZVFWFLSA-N	462.415	1.508	5	1	JDBF	
Cc1cc(Cl)cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12	587273475	BCRXFGBXPHWLKN-YUAHOQAQSA-N	467.866	1.135	5	1	JDBF	
O=C(CN1CCOCC1)Nc1ccc2oc3ccc(NC(=O)CN4CCOCC4)cc3c(=O)c2c1	653790345	AKNVGNOJHOYQNX-UHFFFAOYSA-N	480.521	1.488	5	1	JDBF	
COc1cc2nc(N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)nc(N)c2cc1OC	28458586	TXDUUVRQSIXOMB-UHFFFAOYSA-N	474.499	1.648	5	1	JDBF	
CS(=O)(=O)c1ccc(C(=O)[C@H]2C(=O)CCc3cc4c(O)nc(O)nc4nc32)c([N+](=O)[O-])c1	587562946	NQDVFNTUZVWFIB-AWEZNQCLSA-N	458.408	1.230	5	1	JDBF	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587221556	WDHQIXAINFDWGS-IONNQARKSA-N	458.225	1.058	5	1	JDBF	
N[C@@H](CCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1	587272339	NDANAMSPXPZLEE-IBGZPJMESA-N	495.540	1.120	5	1	JDBF	
O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)Nc4ccccc4)c3)cc21	36338507	DBBCCRSHNIGAHB-UHFFFAOYSA-N	478.421	1.795	5	1	JDBF	
C[N+](C)(CCCNC(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N	73279590	OHDJHKYHWLEMNY-UHFFFAOYSA-O	455.370	1.574	5	1	JDBF	
CC(=Cc1c(O)ccc2c1oc(=O)c1c3ccc(O[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)cc3oc21)CO	2356566949	ABAGMVBDRGATCJ-XXPWESIGSA-N	470.430	1.611	5	1	JDBF	
O=[N+]([O-])c1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)nn1CC(F)(F)F	587092074	REMWVLFIGWPQRD-UHFFFAOYSA-N	460.394	1.918	5	1	JDBF	
CO[C@@H]1O[C@]2(C[C@]34CC[C@H](O)[C@@]13COC4=O)Oc1ccc(O)c3c(=O)oc4ccc(O)c2c4c13	2356386244	ALBCWJCDEWHIEL-BPUKCAFHSA-N	468.414	1.980	5	1	JDBF	
COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCO)c([N+](=O)[O-])cc1OC	4039787	VWVVATQOJAHBIV-TZIWHRDSSA-N	458.471	1.878	5	1	JDBF	
COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC	4049178	WYYYUCJJIZWXNB-TZIWHRDSSA-N	459.455	1.829	5	1	JDBF	
Cc1nnc2n1-c1ccc(NC(=O)CN3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)cc1CC2	40848621	DXCYJFLHUWBUTG-UHFFFAOYSA-N	475.509	1.979	5	1	JDBF	
C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)OC(C)=O)[C@H]12	38802515	RNBFPTRMAOPUSS-IKMWCQEDSA-N	469.531	1.542	5	1	JDBF	
C[C@@H](NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O	28563721	KFSXFOZAAIKWPM-CMPLNLGQSA-N	452.378	1.196	5	1	JDBF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CC[N+](=O)[O-])C[C@H]3C)c(F)c21	72114685	BZMXOCATJGWCKO-LLVKDONJSA-N	452.414	1.702	5	1	JDBF	
NC(=O)c1sc2c([n+]1[O-])[C@@H](SC[C@H](N)C(=O)O)C(SC(F)(F)F)=C[C@@H]2[N+](=O)[O-]	1857586679	AVDXSVRSADUAPX-ZYYOCXGQSA-N	460.437	1.135	5	1	JDBF	
CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O	13144216	PDASVUOBQIGKGC-NQCMFCOISA-N	498.517	1.497	5	1	JDBF	
COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NC[C@H](O)CO)cc1	2480925	VAXUQCNEORWJCY-LBPRGKRZSA-N	457.395	1.737	5	1	JDBF	
O=C(Oc1c[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)([C@]2(O)CC[C@H](O)C2)[C@@H](O)[C@@H]1O	2356351062	PFZDDWLJALOZJV-YHXZGIDASA-N	479.485	1.465	5	1	JDBF	
C[N+]1([C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	261494680	WLTPAELNPGRIGG-NPLYSPFISA-O	486.566	1.421	5	1	JDBF	world
NC[C@@H]1NC(=O)N([C@@H](Cc2c(Sc3ccccc3[N+](=O)[O-])[nH]c3ccccc23)C(N)=O)C1=O	71333626	QMAAJVODUQDJPK-HOCLYGCPSA-N	468.495	1.503	5	1	JDBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587272576	OECFJWRYOUPPJV-HOTGVXAUSA-N	465.426	1.563	5	1	JDBF	
CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85924678	ZVGODNZUEWDIPM-ZXCHVUHSSA-N	490.549	1.868	5	1	JDBF	in-man
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587218983	MXPNNRZPHMVEPU-HTQZYQBOSA-N	458.225	1.058	5	1	JDBF	
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O	36488830	LAMUVCVUDHHGJU-XNIJJKJLSA-N	496.398	1.383	5	1	JDBF	
C/C(=C/c1c(O)ccc2c1oc(=O)c1c3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)cc3oc21)CO	95485986	ABAGMVBDRGATCJ-AYCIYJAFSA-N	470.430	1.611	5	1	JDBF	biogenic,in-vitro
CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]	95601431	JNVGTGVGKGEISU-UHFFFAOYSA-N	464.475	1.216	5	1	JDBF	
CN1C(=O)[C@](O)(Cc2cccc(O)c2)N(C)C(=O)[C@H]1Cc1c[nH]c2ccc(F)c([N+](=O)[O-])c12	2356862635	HXOUKMUIBAVWHV-VGOFRKELSA-N	456.430	1.694	5	1	JDBF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)CC1	586955867	OORVGBXJCUWAPN-UHFFFAOYSA-N	450.521	1.784	5	1	JDBF	
C[N+]1([C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	95618574	WLTPAELNPGRIGG-BYILXXDPSA-O	486.566	1.421	5	1	JDBF	world
Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O	1857550891	GSRKVWFSOFVJEO-OAHLLOKOSA-N	465.466	1.747	5	1	JDBF	
O=[N+]([O-])c1ccc(CSc2nc(Cl)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	28875787	YSTODXVOPMORCR-XNIJJKJLSA-N	453.864	1.292	5	1	JDBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1	28526047	BPDZKFZQZWYRRF-KRWDZBQOSA-N	460.466	1.846	5	1	JDBF	
CC(=Cc1c(O)ccc2c1oc(=O)c1c3ccc(O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)cc3oc21)CO	2356566947	ABAGMVBDRGATCJ-JLPWOHBFSA-N	470.430	1.611	5	1	JDBF	
COc1c2n(C3CC3)cc(C(=O)O)c(O)c-2cc(F)c1=[N+]1[C@H](C)CN(C(=O)CC[N+](=O)[O-])C[C@H]1C	169725030	HSPYRYKFRBZNTD-CHWSQXEVSA-O	491.496	1.538	5	1	JDBF	
NCCN(CCO)CCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82085082	CAAVJKARKPEEOL-SFHVURJKSA-N	477.543	1.119	5	1	JDBF	
Cc1nnc2n1-c1ccc(NC(=O)CN3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc1CC2	40379663	NMXYCAPZMZSFOV-UHFFFAOYSA-N	475.509	1.979	5	1	JDBF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@H]([C@@H](C)O)C(=O)N3[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2	587389285	KMUXJVOHRBVXLW-GKXQOTAASA-N	495.488	1.913	5	1	JDBF	
COC(=O)CNS(=O)(=O)c1c(OC)cc(OC)c2c(=O)c3cc(OC)c(OC)cc3oc12	49071065	FMDNJWKIZPCVJJ-UHFFFAOYSA-N	467.452	1.432	5	1	JDBF	
O=C(O)c1cc(Br)cc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12	587271678	FFINTTXEJJUDGQ-KBPBESRZSA-N	465.216	1.965	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H](Nc1nccc(=N)[nH]1)C(Cl)(Cl)Cl	1857584955	LQXWRBFCWYVCBL-SNVBAGLBSA-N	453.674	1.837	5	1	JDBF	
CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]	95604664	QSXMYKDHINJQTG-UHFFFAOYSA-N	492.529	1.996	5	1	JDBF	
CCOC(=O)CN(Cc1ccccc1)c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1[N+](=O)[O-]	653897416	JZHRBBDTDUCEKG-UHFFFAOYSA-N	492.558	1.790	5	1	JDBF	
C[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCOCCN1CCNCC1	82083501	VEGPPVYIFZBDQZ-OAHLLOKOSA-N	477.543	1.302	5	1	JDBF	
CCN(CC)CC[N+](CC)(CC)CCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	27891886	ZWPNMSGUUYXEIC-PWRODBHTSA-O	483.630	1.015	5	1	JDBF	
C/C(=C\Cc1cccc2nc3cccc(C(=O)O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c3nc12)CO	1772641946	JNSXXTLIZWOTBV-KLAZYVCKSA-N	454.479	1.248	5	1	JDBF	
CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	255287873	ZVGODNZUEWDIPM-KAWQCILESA-N	490.549	1.868	5	1	JDBF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@H](C)O)cc1	586934383	GVDISEAPZFTIPS-JDNHERCYSA-N	451.417	1.788	5	1	JDBF	
O=C(NCCN1CCOCC1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	4049094	GEYLVGZRVDVEKP-IFMALSPDSA-N	468.466	1.864	5	1	JDBF	
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587045436	IREVQPJVKYOSKA-MBGYTDRXSA-N	490.590	1.878	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](n1cnc2c(N)[nH]c(=N)nc21)C(Cl)(Cl)Cl	1857563142	LPAKOHBEEGZSAK-LLVKDONJSA-N	493.699	1.529	5	1	JDBF	
NC(=O)c1sc2c([n+]1[O-])[C@@H](SC[C@H](N)C(=O)O)C(SC(F)(F)F)=C[C@H]2[N+](=O)[O-]	1857586676	AVDXSVRSADUAPX-FXLGRURVSA-N	460.437	1.135	5	1	JDBF	
CO[C@@H]1[C@H](OC(=O)c2cccc3nc4cccc(CC=C(C)CO)c4nc23)O[C@H](C)[C@@H](O)[C@@H]1O	2356472898	LXDYYKKSSHBWGU-MMWBJSFUSA-N	468.506	1.903	5	1	JDBF	
C[C@H](NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)[P@](=O)(O)C[C@H](CCC(=O)O)C(=O)O	253684941	HFGWMQQQDYJPME-PWSUYJOCSA-N	452.378	1.196	5	1	JDBF	
NC(=O)c1sc2c([n+]1[O-])[C@H](SC[C@H](N)C(=O)O)C(SC(F)(F)F)=C[C@@H]2[N+](=O)[O-]	1857586678	AVDXSVRSADUAPX-MSIVUJLLSA-N	460.437	1.135	5	1	JDBF	
Cc1ccnc2c1CCN[C@@]21C[C@@H]2[C@H]([C@@H](C)O)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1	963070175	FHGAQEDGIZGYBS-URHPLWOHSA-N	466.494	1.363	5	1	JDBF	
CC(C)[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(CCN)CCO	82081911	XDRCZISHTUUVNA-GOSISDBHSA-N	479.559	1.269	5	1	JDBF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCOCCO	4152130	NPESEOSXFOJBFL-UNMCSNQZSA-N	487.465	1.939	5	1	JDBF	
O=C(N[C@H]1[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O)c1ccc([N+](=O)[O-])cc1	13766382	HVDPKVMGEBDGBC-UNMKOGDSSA-N	483.485	1.138	5	1	JDBF	
O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	28705115	CVRRTVCXZFPDPX-UHFFFAOYSA-N	455.496	1.770	5	1	JDBF	
NCCN(CCO)CCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82085194	JYNXQFPSAICTCV-GOSISDBHSA-N	477.543	1.119	5	1	JDBF	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(C[C@@H](O)CN(CC)CC)[C@@H]1O	936069717	IXLGLCQSNUMEGQ-NTNKOQFASA-N	456.651	1.772	5	1	JDBF	in-man
COCCOc1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1[N+](=O)[O-]	587266427	XICOVJAUFTZCME-UHFFFAOYSA-N	469.498	1.913	5	1	JDBF	
COc1cc2c(=O)n(CCN(CCO)CCO)c3c4cc5c(cc4ncc3c2cc1OC)OCO5	43018648	OFDLUDCFZPKFLD-UHFFFAOYSA-N	481.505	1.735	5	1	JDBF	
COc1c2n(C3CC3)cc(C(=O)O)c(O)c-2cc(F)c1=[N+]1[C@@H](C)CN(C(=O)CC[N+](=O)[O-])C[C@H]1C	169725029	HSPYRYKFRBZNTD-BETUJISGSA-O	491.496	1.538	5	1	JDBF	
CCNc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	28875721	OWGLKXNQUDJOKH-SCFUHWHPSA-N	462.488	1.070	5	1	JDBF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3ccc(Cn4cc(Cl)c([N+](=O)[O-])n4)o3)N2C(=O)[C@@H]2CCCN12	963225945	WIRWXLGSOUWFNY-GRDNDAEWSA-N	471.861	1.656	5	1	JDBF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(C)C	82084412	IIZWQCUUMFLYAW-MRXNPFEDSA-N	495.583	1.748	5	1	JDBF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCOCCO	4152127	NPESEOSXFOJBFL-RBBKRZOGSA-N	487.465	1.939	5	1	JDBF	
O=c1[nH]cc(F)c(=O)n1[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2CO1	29128454	XLEFWMVLYSIXPX-QGZVFWFLSA-N	462.415	1.508	5	1	JDBF	
COc1cc2c(oc(=O)c3cc(CO)cc(OC)c32)c2c([C@@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@H]3O)ccc(O)c12	2356864418	VUNARZZUMRROHN-AQNGDMKLSA-N	498.484	1.857	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](Nc1nccc(=N)[nH]1)C(Cl)(Cl)Cl	1857584954	LQXWRBFCWYVCBL-JTQLQIEISA-N	453.674	1.837	5	1	JDBF	
CN1CCc2c(Br)cccc2[C@]1([C@@H](O)CO)[C@H](CO)NNc1ccccc1[N+](=O)[O-]	963279650	IGENOHLURMFVHK-SLFFLAALSA-N	481.347	1.371	5	1	JDBF	
CC=C(C)C(=O)O[C@@H]1CC[N@+]2([O-])CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)OC(C)=O)[C@@H]12	2356590533	RNBFPTRMAOPUSS-PGZHPZMPSA-N	469.531	1.542	5	1	JDBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCCn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1	45298982	SSQYCTWRKRIESD-SFHVURJKSA-N	489.508	1.604	5	1	JDBF	
CN1CCN(c2cc(CN[C@@H]3COc4nc([N+](=O)[O-])cn4C3)ccc2OC(F)(F)F)CC1	72179294	NJCXAVDQOHNBHT-AWEZNQCLSA-N	456.425	1.993	5	1	JDBF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCc3ccccc3[N+](=O)[O-])O[C@H]2[C@H]1O	169346269	IWHQVJYZZZYZNZ-XVLJZMFLSA-N	464.331	1.315	5	1	JDBF	
Nc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O	169322958	OZZNZMZTCKHFJG-XNIJJKJLSA-N	496.398	1.383	5	1	JDBF	
Nc1ccc(N)c2c1C(=O)c1cccc([N+](=O)[O-])c1[C@]21c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963206455	PBNLBEFKKRCRLO-XOWTYJCDSA-N	499.487	1.077	5	1	JDBF	
O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1OCCCO	2356486744	CCEZFCLFJJHBFD-CONSUNNSSA-N	497.500	1.080	5	1	JDBF	
COc1ccccc1-n1nnnc1SCn1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1	1772645869	SUHFWXPSOUZLEN-UHFFFAOYSA-N	456.404	1.891	5	1	JDBF	
CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	100782986	ZVGODNZUEWDIPM-ZUGGEORZSA-N	490.549	1.868	5	1	JDBF	endogenous,in-man
CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-]	95601185	DUDDEPCJJBUVQR-UHFFFAOYSA-N	478.502	1.606	5	1	JDBF	
COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOCCO)c([N+](=O)[O-])cc1OC	4049180	WYYYUCJJIZWXNB-PZJWPPBQSA-N	459.455	1.829	5	1	JDBF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cncc([N+](=O)[O-])c4[nH]3)CC2)CC1	586955999	QFYWYUSYPQARJA-UHFFFAOYSA-N	451.509	1.179	5	1	JDBF	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587218992	MXPNNRZPHMVEPU-YUMQZZPRSA-N	458.225	1.058	5	1	JDBF	
CC[C@H](C)[C@H](NC(=O)C=CC=CC=CC=CC=CC=CC=CC(=O)N[C@H](CC(N)=O)C(=O)O)C(=O)O	2356672093	WMLBQOCWBZNSJH-ROKPMTFOSA-N	499.564	1.940	5	1	JDBF	
COc1cc2nc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc(N)c2cc1OC	28458727	XHCQUOLNRKCZTQ-UHFFFAOYSA-N	474.499	1.648	5	1	JDBF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1	586936468	NQBJDTAWXJUMGO-GFCCVEGCSA-N	473.920	1.974	5	1	JDBF	
O=c1[nH]cnc2ncn([C@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)c4ccccc4CO3)c12	29128108	HVWGKBXYIMJCLB-QGZVFWFLSA-N	468.451	1.952	5	1	JDBF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CC[N+](=O)[O-])C[C@@H]3C)c(F)c21	72114684	BZMXOCATJGWCKO-NSHDSACASA-N	452.414	1.702	5	1	JDBF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2	587389289	KMUXJVOHRBVXLW-NGDJMHCVSA-N	495.488	1.913	5	1	JDBF	
COCC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	45256178	FPTUAPULFWEEAM-KRWDZBQOSA-N	491.476	1.737	5	1	JDBF	
CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-]	95602834	NEDOAHGXUNPGSH-UHFFFAOYSA-N	492.529	1.996	5	1	JDBF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cncc([N+](=O)[O-])c4[nH]3)cccc12	586934065	BUTDCCYYZPZVJP-AWEZNQCLSA-N	483.510	1.980	5	1	JDBF	
C[C@@H](NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O	28563686	PGOMXJRSVAJXHH-WDEREUQCSA-N	452.378	1.196	5	1	JDBF	
O=C(Cc1ccc([N+](=O)[O-])cc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1	72106385	PEPOWSJNXXRHCK-NHCUHLMSSA-N	454.483	1.980	5	1	JDBF	
NCCN(CCNC(=O)Cc1c[nH]cn1)CCNC(=O)c1c2ccccc2nc2ccccc12	29569464	DSIHGKGXJBMVCR-UHFFFAOYSA-N	459.554	1.461	5	1	JDBF	
N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2cn(Sc3ccccc3[N+](=O)[O-])c3ccccc23)NC1=O	26750195	KRJCDSQTQDAOCE-SJORKVTESA-N	495.565	1.894	5	1	JDBF	
C[C@H](NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O	28563745	HFGWMQQQDYJPME-ZYHUDNBSSA-N	452.378	1.196	5	1	JDBF	
Cc1cn([C@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])c3ccccc3CO2)c(=O)[nH]c1=O	66066045	GDOCJVNWJJQQRE-GOSISDBHSA-N	458.452	1.678	5	1	JDBF	
Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)nc2n(C)c1=O	13559497	MKGRFUWDEOQGIW-UHFFFAOYSA-N	457.424	1.303	5	1	JDBF	
O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(C2(O)CCCC2)[C@H](O)[C@@H]1O	2356710661	MZUJDCMPYNSEID-GZJGYMOFSA-N	493.512	1.986	5	1	JDBF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCc3ccc([N+](=O)[O-])cc3)O[C@H]2[C@H]1O	169346272	WBLNHPUJDGAYLB-XVLJZMFLSA-N	464.331	1.315	5	1	JDBF	
CCOC(=O)[C@H]1[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)[C@@H](C(=O)OC)N[C@H]1c1cccc([N+](=O)[O-])c1	28885353	YTSIPTGIUDTQOZ-RPJMKIJRSA-N	494.497	1.468	5	1	JDBF	
C[C@@H](NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O	28563743	HFGWMQQQDYJPME-CMPLNLGQSA-N	452.378	1.196	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(OC(=O)CN2CCOCC2)CC1	84712034	LNIDHNYEGJVLIQ-UHFFFAOYSA-N	457.578	1.458	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(C(F)(F)F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275183	YFYUTAFKVCTQSQ-RNGZQALNSA-N	487.391	1.192	5	1	JDBF	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccc([N+](=O)[O-])o5)CC4)cc3OC[C@@H]12	73196722	LJFVTYSCXHNHBR-ICSRJNTNSA-N	471.470	1.732	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273494	CGOMCKJPDDJYCC-RNGZQALNSA-N	487.391	1.192	5	1	JDBF	
CSc1ccc(S(=O)(=O)NCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1[N+](=O)[O-]	586942624	YGYBBCHAVNQWCT-UHFFFAOYSA-N	457.515	1.319	5	1	JDBF	
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587263821	FLBSLIPWAYTKKA-INIZCTEOSA-N	454.487	1.169	5	1	JDBF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@H](C)O)cc1	586934378	GVDISEAPZFTIPS-ABKXIKBNSA-N	451.417	1.788	5	1	JDBF	
CN(CC(=O)OCCOCCN1CCNCC1)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82085700	QXGWSBLHWDRDTO-UHFFFAOYSA-N	477.543	1.255	5	1	JDBF	
CSc1ccc(S(=O)(=O)NCc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1[N+](=O)[O-]	586942725	ZXSPPANJNLDLPT-UHFFFAOYSA-N	485.569	1.922	5	1	JDBF	
COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1cccc([N+](=O)[O-])c1	28815555	RFQXFPOSQNNUOV-UHFFFAOYSA-N	491.511	1.841	5	1	JDBF	
C[N+](C)(CCCNS(=O)(=O)c1ccc(Cl)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N	73198226	IMNVCLCSTMEUCE-UHFFFAOYSA-O	491.425	1.123	5	1	JDBF	
CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)N1CCNCC1	82084209	CBTSTUTXTBWQQQ-QGZVFWFLSA-N	492.583	1.075	5	1	JDBF	
COc1cc(OCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1[N+](=O)[O-]	587261806	JLXKADIDGRBSQA-UHFFFAOYSA-N	455.471	1.809	5	1	JDBF	
O=c1[nH]cc(F)c(=O)n1[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc2CO1	29128417	SBVSKRMAXXCFKC-QGZVFWFLSA-N	462.415	1.508	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274104	FWWZUVBNBTWLIV-RNGZQALNSA-N	488.284	1.480	5	1	JDBF	
COc1ccccc1N1CCN(CCNC(=O)c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC1	45284121	JIMZYWHOJZKVBJ-UHFFFAOYSA-N	451.487	1.736	5	1	JDBF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1)O2	587389286	KMUXJVOHRBVXLW-HVCNQMOZSA-N	495.488	1.913	5	1	JDBF	
COC(=O)[C@]12C[N+](C)(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(C)[C@H]2c1ccccn1	253689694	QVGIESHTZQKLCE-OIBSYFMQSA-N	453.519	1.182	5	1	JDBF	
O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1OCCCO	2356486746	CCEZFCLFJJHBFD-POMLREGLSA-N	497.500	1.080	5	1	JDBF	
C[C@H]1COc2c(N3CCn4cc(C(=O)O)nc4C3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23	29127229	FIXBJJTYFIJIJA-QMMMGPOBSA-N	473.373	1.615	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H](n1cnc2c(N)[nH]c(=N)nc21)C(Cl)(Cl)Cl	1857563143	LPAKOHBEEGZSAK-NSHDSACASA-N	493.699	1.529	5	1	JDBF	
O=C(c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-])N1CCOCC1	95573177	LERBTXWSECSEJP-UHFFFAOYSA-N	465.470	1.602	5	1	JDBF	
CO[C@@H]1[C@H](OC(=O)c2cccc3nc4cccc(CC=C(C)CO)c4nc23)O[C@H](C)[C@@H](O)[C@H]1O	2356472897	LXDYYKKSSHBWGU-DHJVRRAHSA-N	468.506	1.903	5	1	JDBF	
C[C@H](NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)[P@](=O)(O)C[C@H](CCC(=O)O)C(=O)O	253638987	KFSXFOZAAIKWPM-PWSUYJOCSA-N	452.378	1.196	5	1	JDBF	
O=C(COc1ccc2c(=O)c3ccc(OCC(=O)N4CCOCC4)cc3oc2c1)N1CCOCC1	653826101	SHRAPVAMGAOVMO-UHFFFAOYSA-N	482.489	1.421	5	1	JDBF	
Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CN1C(=O)c2cccc3c(N4CCNCC4)ccc(c23)C1=O	1857545330	RISAGXWWZBQVSI-OAHLLOKOSA-N	464.482	1.320	5	1	JDBF	
O=c1[nH]cnc2ncn([C@@H]3CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])c4ccccc4CO3)c12	29128109	FJMXWTCOAVKABY-KRWDZBQOSA-N	468.451	1.952	5	1	JDBF	
Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(-c4ccccc4)c3nc12	1857548726	LCOLVKFOVJLNDT-UHFFFAOYSA-N	472.549	1.878	5	1	JDBF	
Cc1ccc(CCC(=O)NCCCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1	73198820	AKNSNQKFMYZWMA-UHFFFAOYSA-O	477.033	1.938	5	1	JDBF	
O=C([C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCOCC1	1772604602	KMZSAQDUQMOMDY-ICSRJNTNSA-N	477.539	1.342	5	1	JDBF	
CC[C@H]1C[N+]23CCc4c([nH]c5c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cccc45)[C@@H]2C[C@@H]1CC3	238758656	RJZGGQALKCOBLE-KXHOMEJTSA-N	459.563	1.210	5	1	JDBF	
CSc1ccc(S(=O)(=O)NCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1[N+](=O)[O-]	586941269	IVUACPYYHSYAMK-UHFFFAOYSA-N	457.515	1.319	5	1	JDBF	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N+]3(C[C@H](O)CN(CC)CC)[C@@H]1O	100524600	IXLGLCQSNUMEGQ-CQTFLWJESA-N	456.651	1.772	5	1	JDBF	in-man
NCCCNCCCCNCCCNC[C@H](O)COc1cc(O)c2c(=O)c3ccccc3oc2c1	1772582693	USKZSXAUWAMKEK-IBGZPJMESA-N	486.613	1.679	5	1	JDBF	
CC(/C=C/C=C(\C)C(=O)O)=C\C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	936069672	ZVGODNZUEWDIPM-MBHGPSPLSA-N	490.549	1.868	5	1	JDBF	in-vitro
CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1cc(F)c(=O)[nH]c1=O	29127948	VAWMRPAVVMSJNO-GOSISDBHSA-N	494.457	1.117	5	1	JDBF	
COc1cc2c(oc(=O)c3cc(CO)cc(OC)c32)c2c([C@@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@@H]3O)ccc(O)c12	2356864420	VUNARZZUMRROHN-QWNGGQHZSA-N	498.484	1.857	5	1	JDBF	
COC(=O)[C@@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2cc(C)c(C)cc2[nH]c1=O	17214006	XJAJBFWPYSQCKP-QGZVFWFLSA-N	468.422	1.921	5	1	JDBF	
CN(Cc1nc2c([N+](=O)[O-])cccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2	26940675	NJVVLFTVLHGRKR-INIZCTEOSA-N	466.454	1.971	5	1	JDBF	
O=[N+]([O-])c1cnc2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c1	586957713	DLTCTFKGYIQSQJ-UHFFFAOYSA-N	456.440	1.808	5	1	JDBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])n4C)CC3)c(F)c2)C(=O)O1	28522987	KKQMJEATQYCSNO-SFHVURJKSA-N	474.493	1.856	5	1	JDBF	
CC(=C/C=C/C=C(C)/C=C/C=C(/C)C(=O)O)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85924683	ZVGODNZUEWDIPM-RBTYLBPKSA-N	490.549	1.868	5	1	JDBF	in-man
C[C@H](NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)N[C@H](C)C(=O)OC(C)(C)C	26020361	XMHMTBSYXBICJK-QWHCGFSZSA-N	490.517	1.489	5	1	JDBF	
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