smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	221736	BVNURZFNVCUFJC-IRCOFANPSA-N	284.268	-0.246	5	1	CBBF	
NCC(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	27093394	QYPUCPDGIFMCLC-KOLCDFICSA-N	269.257	-0.936	5	1	CBBF	
O=C(c1cc2c(cc1[N+](=O)[O-])OCO2)[PH](O)(O)O	169685569	DVACQJMCDHSLOP-UHFFFAOYSA-N	277.125	-0.065	5	1	CBBF	
O=c1c([N+](=O)[O-])c(NCCO)nc2scnn12	1857575310	USJSTPWNHKNGMP-UHFFFAOYSA-N	257.231	-0.537	5	1	CBBF	
Cc1ccc([N+](=O)[O-])c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	4185655	JXVQQJXIAAZNPX-IRCOFANPSA-N	284.268	-0.246	5	1	CBBF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cc([N+](=O)[O-])cnc2[nH]1	586891324	PXDPXISDDVUFOK-PHDIDXHHSA-N	268.185	-0.655	5	1	CBBF	
O=C1[C@H](O)[C@@H](Nc2ccc([N+](=O)[O-])cc2)C[C@H](CO)[C@H]1O	95661121	JYWZXKMMEIJNKK-UYZPKGHCSA-N	296.279	-0.322	5	1	CBBF	in-vitro
CNC(=O)OCC1=CC[N+](C)([O-])[C@@H]1COC(=O)NC	26265769	WBVCGCRZXIKUQL-UCWRFOARSA-N	273.289	-0.049	5	1	CBBF	
N=C(N)NNS(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1	13808150	MWTFWHVHIYVOGN-UHFFFAOYSA-N	293.692	-0.075	5	1	CBBF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cncc([N+](=O)[O-])c2[nH]1	586888417	KFXIXCCKUCADIQ-RQJHMYQMSA-N	268.185	-0.655	5	1	CBBF	
O=[N+]([O-])c1nccn1C[C@@H](O)CN1[C@@H]2CCOC[C@@H]21	13885732	DPMZLIVDHOHRLO-OQVKGCGUSA-N	268.273	-0.375	5	1	CBBF	
O=c1[nH]c2cc([N+](=O)[O-])c(N3CCOCC3)nc2nc1O	28762649	XBXWPPONTPZVAQ-UHFFFAOYSA-N	293.239	-0.232	5	1	CBBF	
C[C@H](OCn1cc[n+](C)c1C(N)=O)C(C)(C)[N+](=O)[O-]	28768969	AKYQOAWPMUHVQP-QMMMGPOBSA-O	271.297	-0.171	5	1	CBBF	
CN1C[C@]2([N+](=O)[O-])CC=C(OCCO)[C@@]([N+](=O)[O-])(C1)C2	169296524	NETGXSFDRKUIML-QWRGUYRKSA-N	287.272	-0.351	5	1	CBBF	
O=[N+]([O-])c1cncc2nc([C@H](O)[C@@H](O)CO)[nH]c12	586887370	FHMBNENDLDDFTB-POYBYMJQSA-N	254.202	-0.747	5	1	CBBF	
O=[N+]([O-])c1ccc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	31543593	JXUGHMBEWUEHHW-ATZJWGMQSA-N	298.295	-0.530	5	1	CBBF	in-vitro
Cc1ccc([N+](=O)[O-])c(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1	13140192	JXVQQJXIAAZNPX-WYUUTHIRSA-N	284.268	-0.246	5	1	CBBF	
Cc1ncc([N+](=O)[O-])n1CCNCc1nonc1C(N)=O	40861020	WLNSXEWXCSVAPY-UHFFFAOYSA-N	295.259	-0.629	5	1	CBBF	
C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](CO)OC=O	94437778	WOBXACRJIURDTO-SECBINFHSA-O	286.241	-0.640	5	1	CBBF	in-vitro,metabolite
O=[N+]([O-])c1cncc2nc([C@@H](O)[C@@H](O)CO)[nH]c12	586887375	FHMBNENDLDDFTB-XPUUQOCRSA-N	254.202	-0.747	5	1	CBBF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cc([N+](=O)[O-])cnc2[nH]1	586891326	PXDPXISDDVUFOK-WDSKDSINSA-N	268.185	-0.655	5	1	CBBF	
O=[N+]([O-])c1cc2nc([C@H](O)[C@@H](O)CO)[nH]c2cc1F	586893246	WZEXJAOVKYYVQJ-DTWKUNHWSA-N	271.204	-0.003	5	1	CBBF	
C[C@H](O)[C@](C)(O)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12	27761607	XWDGKNTYBVTEEY-ZJWQCCDLSA-N	287.312	-0.951	5	1	CBBF	
COC(=O)[C@H]1CCN1C[C@@H](O)Cn1ccnc1[N+](=O)[O-]	26498472	PQSGIDJQMIZHCT-RKDXNWHRSA-N	284.272	-0.601	5	1	CBBF	
O=[N+]([O-])c1cncc2nc([C@H](O)[C@H](O)CO)[nH]c12	586887361	FHMBNENDLDDFTB-HTRCEHHLSA-N	254.202	-0.747	5	1	CBBF	
O=C(O)[C@H]1CCN1C[C@@H](O)Cn1ccnc1[N+](=O)[O-]	26502157	SVTZBRJCKJQRSQ-HTQZYQBOSA-N	270.245	-0.689	5	1	CBBF	
Cc1ncc([N+](=O)[O-])n1CCOS(N)(=O)=O	98067416	PBAHHCUVLKOILA-UHFFFAOYSA-N	250.236	-0.680	5	1	CBBF	
COc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[N+]2(C)C)cc1	70455467	MJLGOTLLEZHECI-AAVRWANBSA-N	268.333	-0.091	5	1	CBBF	biogenic,in-vitro
Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cncn1	1772654537	QRDYKLRWKXBGGV-QMMMGPOBSA-N	252.234	-0.248	5	1	CBBF	
O=[N+]([O-])c1nccn1C[C@H](O)C[N@]1[C@H]2CCOC[C@@H]21	1857622023	DPMZLIVDHOHRLO-RUMNANIHSA-N	268.273	-0.375	5	1	CBBF	
O=C(O)[C@H](O)[C@H](O)c1nc2cncc([N+](=O)[O-])c2[nH]1	586888415	KFXIXCCKUCADIQ-NKWVEPMBSA-N	268.185	-0.655	5	1	CBBF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cccc([N+](=O)[O-])c2[nH]1	586894031	XRJJZSZOOOGTEW-SFYZADRCSA-N	267.197	-0.050	5	1	CBBF	
O=[N+]([O-])c1nccn1C[C@H](O)CN1[C@@H]2CCOC[C@@H]21	13885733	DPMZLIVDHOHRLO-JDSSLJPYSA-N	268.273	-0.375	5	1	CBBF	
O=[N+]([O-])c1cnc2[nH]c([C@H](O)[C@H](O)CO)nc2c1	586888745	JIKQPXGGPRXAJF-RNFRBKRXSA-N	254.202	-0.747	5	1	CBBF	
O=[N+]([O-])c1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1	586891103	QIAYAPSXCNARNK-RKDXNWHRSA-N	253.214	-0.142	5	1	CBBF	
O=[N+]([O-])c1ccc(N[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	31543602	JXUGHMBEWUEHHW-UYYQOPGSSA-N	298.295	-0.530	5	1	CBBF	in-vitro
O=C(O)[C@H](O)[C@@H](O)c1nc2cncc([N+](=O)[O-])c2[nH]1	586888416	KFXIXCCKUCADIQ-RNFRBKRXSA-N	268.185	-0.655	5	1	CBBF	
O=[N+]([O-])c1nccn1C[C@H](O)CN1[C@H]2CCOC[C@H]21	58618320	DPMZLIVDHOHRLO-UDAJDXAQSA-N	268.273	-0.375	5	1	CBBF	
O=C(O)[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H]1O	28758869	HUZADVOCGVAMSU-REIXXSIJSA-N	285.208	-0.495	5	1	CBBF	
Cc1cc([N+](=O)[O-])ccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3898609	NOKJZZUEVOXWAS-USZNOCQGSA-N	284.268	-0.246	5	1	CBBF	
O=[N+]([O-])c1cccc2nc([C@@H](O)[C@H](O)CO)[nH]c12	586890174	NCEOGSAWTQQMPW-APPZFPTMSA-N	253.214	-0.142	5	1	CBBF	
C[N+](C)(C)c1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1	13099033	HRFXSPJVCNUPQZ-BBBLOLIVSA-N	294.335	-0.336	5	1	CBBF	
C[C@H](O)[C@@](C)(O)C(=O)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@@H]12	253713889	XWDGKNTYBVTEEY-UZSHPPCKSA-N	287.312	-0.951	5	1	CBBF	
CO[C@@H]1C[C@H](SC[C@H](N)C(=O)O)C[N+](C)(C)C1	2356812658	BKWXJVXLDZWGJA-UTLUCORTSA-O	263.383	-0.005	5	1	CBBF	
O=[N+]([O-])c1nccn1C[C@H](O)CN1[C@H]2CCOC[C@@H]21	102055479	DPMZLIVDHOHRLO-YKILMODLSA-N	268.273	-0.375	5	1	CBBF	
O=c1c([N+](=O)[O-])c(NCCCO)nc2scnn12	1857535103	ZAEGPCQTFRAUGM-UHFFFAOYSA-N	271.258	-0.147	5	1	CBBF	
Cc1ncc([N+](=O)[O-])n1C[C@H](O)Cn1ccnn1	1772589147	JBLBWQMRGPOOMM-MRVPVSSYSA-N	252.234	-0.248	5	1	CBBF	
Cc1ccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	1203468	BVNURZFNVCUFJC-WYUUTHIRSA-N	284.268	-0.246	5	1	CBBF	
CNC(=O)OCC1=CC[N+](C)([O-])[C@H]1COC(=O)NC	26265776	WBVCGCRZXIKUQL-CUVJYRNJSA-N	273.289	-0.049	5	1	CBBF	
O=[P@]1(N2CC[N+]3(CCNCC3)CC2)NCCCO1	40762361	DYNLLGDFEKZGNJ-GOSISDBHSA-N	275.313	-0.160	5	1	CBBF	
Nc1cc(S(=O)(=O)N[N+](=O)[O-])cc([N+](=O)[O-])c1O	653905137	DVGKINRDXAVWFD-UHFFFAOYSA-N	278.202	-0.647	5	1	CBBF	
Cc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	4004458	BVNURZFNVCUFJC-QCNOEVLYSA-N	284.268	-0.246	5	1	CBBF	
O=[N+]([O-])c1ccc(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1	13302223	VNKDLWYBNIBMEY-VLEAKVRGSA-N	270.241	-0.554	5	1	CBBF	
O=[N+]([O-])C1=NN=C2N=C(C(F)(F)F)NN2[C@H]1O	1911581223	MMLIESLDJDTYJV-REOHCLBHSA-N	252.112	-0.954	5	1	CBBF	
CNC(=O)OCC1=CC[N@+](C)([O-])[C@@H]1COC(=O)NC	253710340	WBVCGCRZXIKUQL-OTYXRUKQSA-N	273.289	-0.049	5	1	CBBF	
O=[N+]([O-])C1=CN=C2N=C(C(F)(F)F)NN2[C@@H]1O	1911572586	URRKQKSWOUCOTB-GSVOUGTGSA-N	251.124	-0.427	5	1	CBBF	
CNC(=O)c1n[nH]nc1Sc1c([N+](=O)[O-])ncn1C	1650652	QWHWLFDTKTVITF-UHFFFAOYSA-N	283.273	-0.043	5	1	CBBF	
CS(=O)(=O)c1cc([N+](=O)[O-])c(C(N)=O)cc1N1CC1	26972219	QESIFQPLMXNLJI-UHFFFAOYSA-N	285.281	-0.083	5	1	CBBF	
O=C1C[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1	1857555044	NSOHSQDNWATGPD-SSDOTTSWSA-N	289.203	-0.394	5	1	CBBF	
O=[N+]([O-])c1ccc(N[C@H]2C[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	59207155	JXUGHMBEWUEHHW-RECBEJSDSA-N	298.295	-0.530	5	1	CBBF	in-vitro
O=[N+]([O-])c1nccn1C[C@H](O)C[N@@]1[C@@H]2COCC[C@H]21	1857622021	DPMZLIVDHOHRLO-HGUJLJSRSA-N	268.273	-0.375	5	1	CBBF	
N=C(N)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	13808144	CESCXFZYHYMYGN-UHFFFAOYSA-N	259.247	-0.729	5	1	CBBF	
O=[N+]([O-])c1ccc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc2c1	197719403	PNFTYONPTUYWEV-DDHJBXDOSA-N	295.251	-0.444	5	3	CBBF	
Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cnc([N+](=O)[O-])n1	12971194	VWRCFCMUUYLSDU-ZETCQYMHSA-N	297.231	-0.339	5	1	CBBF	
O=C(O)COCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12	26574426	FPNCIRXCHYQYDB-UHFFFAOYSA-N	295.207	-0.274	5	1	CBBF	
O=C(CO)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	2014951	BZEQYQTWTWMDNK-ONGXEEELSA-N	270.241	-0.902	5	1	CBBF	
CS(=O)(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1	5722981	WGUWWIMJVZFJBO-UHFFFAOYSA-N	295.298	-0.663	5	1	CBBF	
CNS(=O)(=O)NCc1nc2cc([N+](=O)[O-])cnc2[nH]1	586942767	JEBVMFHXTACPHK-UHFFFAOYSA-N	286.273	-0.580	5	1	CBBF	
C[N+](C)(C)c1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	3954191	HRFXSPJVCNUPQZ-AEJSXWLSSA-N	294.335	-0.336	5	1	CBBF	
Nc1nn2c(O)cc(CNCCO)nc2c1[N+](=O)[O-]	28343751	VMZHOQFRKVXYHL-UHFFFAOYSA-N	268.233	-0.993	5	1	CBBF	
NCC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	27093401	QYPUCPDGIFMCLC-GXSJLCMTSA-N	269.257	-0.936	5	1	CBBF	
O=C1NC(=O)C(C(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1	103238340	CZCWJYPMBNKRQN-UHFFFAOYSA-N	277.192	-0.240	5	1	CBBF	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3897401	YPSRIGRTTBFRQB-IRCOFANPSA-N	284.268	-0.246	5	1	CBBF	
Cc1ccc([N+](=O)[O-])c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	4185661	JXVQQJXIAAZNPX-WHOHXGKFSA-N	284.268	-0.246	5	1	CBBF	
Cc1ncc([N+](=O)[O-])n1C[C@H](O)Cn1cnc([N+](=O)[O-])n1	17213582	VWRCFCMUUYLSDU-SSDOTTSWSA-N	297.231	-0.339	5	1	CBBF	
Cc1ncc([N+](=O)[O-])n1Cc1nc2c(O)nc(N)nc2[nH]1	587274079	MTEXQUIRMWVJRF-UHFFFAOYSA-N	290.243	0.102	5	1	CBBF	
C[C@@H](O)[C@@](C)(O)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12	27761584	XWDGKNTYBVTEEY-NDYFCNDZSA-N	287.312	-0.951	5	1	CBBF	
O=[N+]([O-])c1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1	586891100	QIAYAPSXCNARNK-BDAKNGLRSA-N	253.214	-0.142	5	1	CBBF	
Nc1nc(NC[C@@H](O)CO)c(Cl)nc1[N+](=O)[O-]	29392010	QTYJVQGQPJCYSB-GSVOUGTGSA-N	263.641	-0.615	5	1	CBBF	
O=[N+]([O-])c1cncc2nc([C@@H](O)[C@H](O)CO)[nH]c12	586887373	FHMBNENDLDDFTB-SVRRBLITSA-N	254.202	-0.747	5	1	CBBF	
O=[N+]([O-])c1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1	586891101	QIAYAPSXCNARNK-DTWKUNHWSA-N	253.214	-0.142	5	1	CBBF	
C[C@H](O)[C@@](C)(O)C(=O)OCC1=CC[N@@+]2([O-])CC[C@@H](O)[C@@H]12	253713901	XWDGKNTYBVTEEY-YSXVBLCFSA-N	287.312	-0.951	5	1	CBBF	
O=c1[nH]c(=O)c2ncn(-c3ccc([N+](=O)[O-])cn3)c2[nH]1	1650157	NSCZQPPXOQBCGP-UHFFFAOYSA-N	274.196	-0.295	5	1	CBBF	
O=[N+]([O-])c1ccc(O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)cc1	97973258	MLJYKRYCCUGBBV-XWLWVQCSSA-N	271.225	-0.587	5	1	CBBF	
O=C(O)[C@H]1CCN1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	26502155	SVTZBRJCKJQRSQ-JGVFFNPUSA-N	270.245	-0.689	5	1	CBBF	
C[N+](C)(C)CCNC(=O)c1nc(Cl)c(N)nc1N	73197380	VODQFVDFOYFZEC-UHFFFAOYSA-O	273.748	-0.270	5	1	CBBF	
O=[N+]([O-])c1cc2nc([C@H](O)[C@H](O)CO)[nH]c2cc1[N+](=O)[O-]	586890897	PJHJOZCFJLVTLL-RKDXNWHRSA-N	298.211	-0.234	5	1	CBBF	
O=C1C[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1	1857618409	AGHOOKDMLASOHW-MRVPVSSYSA-N	289.203	-0.394	5	1	CBBF	
Cc1ccc([N+](=O)[O-])c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	4185657	JXVQQJXIAAZNPX-USZNOCQGSA-N	284.268	-0.246	5	1	CBBF	
C[N+](C)(C)c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	13099036	HRFXSPJVCNUPQZ-IVZWLZJFSA-N	294.335	-0.336	5	1	CBBF	
O=[N+]([O-])c1cc2nc([C@H](O)[C@@H](O)CO)[nH]c2cc1[N+](=O)[O-]	586890894	PJHJOZCFJLVTLL-DTWKUNHWSA-N	298.211	-0.234	5	1	CBBF	
O=C1C[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1	1857555045	NSOHSQDNWATGPD-ZETCQYMHSA-N	289.203	-0.394	5	1	CBBF	
COCCNS(=O)(=O)CCn1cnc([N+](=O)[O-])c1	1772584327	FYTGFJTUHDAPCV-UHFFFAOYSA-N	278.290	-0.643	5	1	CBBF	
O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H]1O	49067962	HUZADVOCGVAMSU-SDNRWEOFSA-N	285.208	-0.495	5	1	CBBF	
CN1C(=O)c2ccc([N+](=O)[O-])cc2[C@@]12CC(=O)NC2=O	13651413	MFNRVAGIYHSHQT-GFCCVEGCSA-N	275.220	-0.078	5	1	CBBF	
COc1ccc2c(c1)[n+]([O-])c1c(=O)[nH]c(=O)nc-1n2C	101448902	HCUUVUCTRZHPBM-UHFFFAOYSA-N	274.236	-0.631	5	1	CBBF	
O=C(O)[C@H](O)[C@H](O)c1nc2cccc([N+](=O)[O-])c2[nH]1	586894030	XRJJZSZOOOGTEW-JGVFFNPUSA-N	267.197	-0.050	5	1	CBBF	
C[N+]1(Cc2ccccc2)[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1CO	2178319970	QTRMGVPNBJZUBG-IGQOVBAYSA-N	268.333	-0.910	5	1	CBBF	
Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1ccnn1	1772589148	JBLBWQMRGPOOMM-QMMMGPOBSA-N	252.234	-0.248	5	1	CBBF	
O=C(CO)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	2014952	BZEQYQTWTWMDNK-GXSJLCMTSA-N	270.241	-0.902	5	1	CBBF	
Cc1ccc([N+](=O)[O-])cc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1199551	YPSRIGRTTBFRQB-QCNOEVLYSA-N	284.268	-0.246	5	1	CBBF	
O=C(O)[C@@H]1CCN1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	299808435	SVTZBRJCKJQRSQ-YUMQZZPRSA-N	270.245	-0.689	5	1	CBBF	
O=[N+]([O-])c1cccc2nc([C@@H](O)[C@@H](O)CO)[nH]c12	586890179	NCEOGSAWTQQMPW-CBAPKCEASA-N	253.214	-0.142	5	1	CBBF	
O=[N+]([O-])c1cccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	29130713	GFIYMZUOXDJKEF-HJQYOEGKSA-N	295.251	-0.444	5	1	CBBF	
O=C1C=C[C@@H](O)[C@@H]2[C@H]3CCC[N@@+]4([O-])CCC[C@@](O)(CN12)[C@@H]34	473110919	XTOPGCHXRRKXJY-UYANTOEMSA-N	294.351	-0.254	5	1	CBBF	
O=c1c2nc([N+](=O)[O-])cn2ccn1CCN1CCOCC1	1857534167	VROKBGPIJGHQJK-UHFFFAOYSA-N	293.283	-0.264	5	1	CBBF	
O=c1[nH]c2cc([N+](=O)[O-])c(-n3cncn3)cc2n(O)c1=O	13759254	WEALAXMZWOZCHH-UHFFFAOYSA-N	290.195	-0.584	5	1	CBBF	
COC(=O)[C@@H]1CCN1C[C@@H](O)Cn1ccnc1[N+](=O)[O-]	26498468	PQSGIDJQMIZHCT-BDAKNGLRSA-N	284.272	-0.601	5	1	CBBF	
O=[N+]([O-])c1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1	586891102	QIAYAPSXCNARNK-IUCAKERBSA-N	253.214	-0.142	5	1	CBBF	
Cc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	4004460	BVNURZFNVCUFJC-USZNOCQGSA-N	284.268	-0.246	5	1	CBBF	
O=[N+]([O-])c1nccn1C[C@H](O)C[N@]1[C@@H]2CCOC[C@@H]21	1857622020	DPMZLIVDHOHRLO-AEISUSGSSA-N	268.273	-0.375	5	1	CBBF	
O=[N+]([O-])c1cnc2[nH]c([C@@H](O)[C@@H](O)CO)nc2c1	586888740	JIKQPXGGPRXAJF-BQBZGAKWSA-N	254.202	-0.747	5	1	CBBF	
O=[N+]([O-])c1cc2nc([C@H](O)[C@H](O)CO)[nH]c2cc1F	586893253	WZEXJAOVKYYVQJ-RKDXNWHRSA-N	271.204	-0.003	5	1	CBBF	
CNC(=O)OCC1=CC[N@@+](C)([O-])[C@@H]1COC(=O)NC	253710345	WBVCGCRZXIKUQL-YMTOWFKASA-N	273.289	-0.049	5	1	CBBF	
CS(=O)(=O)c1cc([N+](=O)[O-])c(N2CC2)cc1C(N)=O	26992008	MHMZXRYUBXMUFQ-UHFFFAOYSA-N	285.281	-0.083	5	1	CBBF	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3897403	YPSRIGRTTBFRQB-WHOHXGKFSA-N	284.268	-0.246	5	1	CBBF	
CNC(=O)OCC1=CC[N@+](C)([O-])[C@H]1COC(=O)NC	253710343	WBVCGCRZXIKUQL-XPTSAGLGSA-N	273.289	-0.049	5	1	CBBF	
O=[N+]([O-])c1ccnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	13822859	OBUURYVQHCHXFM-DJLDLDEBSA-N	280.240	-0.020	5	1	CBBF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cccc([N+](=O)[O-])c2[nH]1	586894029	XRJJZSZOOOGTEW-HTQZYQBOSA-N	267.197	-0.050	5	1	CBBF	
O=[P@@]1(N2CC[N+]3(CCNCC3)CC2)NCCCO1	40762363	DYNLLGDFEKZGNJ-SFHVURJKSA-N	275.313	-0.160	5	1	CBBF	
O=C(CO)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	2014949	BZEQYQTWTWMDNK-KOLCDFICSA-N	270.241	-0.902	5	1	CBBF	
CNS(=O)(=O)NCc1nc2cncc([N+](=O)[O-])c2[nH]1	586943406	VIENJVHHBSIBMS-UHFFFAOYSA-N	286.273	-0.580	5	1	CBBF	
Cc1nc([N+](=O)[O-])cn1C[C@H](O)Cn1cncn1	1772603144	VTCCBXZLHRLVLG-QMMMGPOBSA-N	252.234	-0.248	5	1	CBBF	
CS(=O)(=O)c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1	3251768	UCUCHEUQKVFIMZ-UHFFFAOYSA-N	259.199	-0.227	5	3	CBBF	
Cn1cccc1C(=O)O[C@@H]1[C@@H](O)[C@H]2C[C@@H](O)C[C@@H]1[N+]2(C)[O-]	238768224	VRSIVUUYRMEKOA-CCJWDZMXSA-N	296.323	-0.239	5	1	CBBF	
Cc1cc([N+](=O)[O-])ccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3898607	NOKJZZUEVOXWAS-QCNOEVLYSA-N	284.268	-0.246	5	1	CBBF	
COc1ccc([C@@H]2[C@H](O)[C@@H](O)[C@H](CO)[N+]2(C)C)cc1	2356713571	MJLGOTLLEZHECI-CRWXNKLISA-N	268.333	-0.091	5	1	CBBF	
O=[N+]([O-])c1cc2nc([C@@H](O)[C@H](O)CO)[nH]c2cc1F	586893234	WZEXJAOVKYYVQJ-BDAKNGLRSA-N	271.204	-0.003	5	1	CBBF	
O=[N+]([O-])c1cc2nc([C@@H](O)[C@@H](O)CO)[nH]c2cc1[N+](=O)[O-]	586890895	PJHJOZCFJLVTLL-IUCAKERBSA-N	298.211	-0.234	5	1	CBBF	
O=C1NC(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N1	103238344	DJIPHBAMCSQULV-UHFFFAOYSA-N	277.192	-0.240	5	1	CBBF	
O=[N+]([O-])c1cccc2nc([C@H](O)[C@H](O)CO)[nH]c12	586890181	NCEOGSAWTQQMPW-VXNVDRBHSA-N	253.214	-0.142	5	1	CBBF	
O=[N+]([O-])c1ccc2cn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nc2c1	16932725	PNFTYONPTUYWEV-WYUUTHIRSA-N	295.251	-0.444	5	1	CBBF	
O=C1C=C[C@@H](O)[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@](O)(CN12)[C@@H]34	473110918	XTOPGCHXRRKXJY-BWYVCSBMSA-N	294.351	-0.254	5	1	CBBF	
O=[N+]([O-])c1ccc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)nc2c1	16932721	PNFTYONPTUYWEV-WISYIIOYSA-N	295.251	-0.444	5	3	CBBF	
Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1nccn1	1772586815	KTHSLOPBTXAFBQ-MRVPVSSYSA-N	252.234	-0.248	5	1	CBBF	
NN1C(=O)NC(=O)[C@H]1Nc1cccc([N+](=O)[O-])c1	169320807	OVFFMDMGFRGOOY-ZETCQYMHSA-N	251.202	-0.242	5	1	CBBF	
O=C(O)[C@]1(O)C=C(c2cccc([N+](=O)[O-])c2)[C@@H](O)[C@H](O)C1	13648319	AZKBVJLQNQFBRJ-WZRBSPASSA-N	295.247	-0.081	5	1	CBBF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cccc([N+](=O)[O-])c2[nH]1	586894032	XRJJZSZOOOGTEW-YUMQZZPRSA-N	267.197	-0.050	5	1	CBBF	
COc1ccc([C@@H]2[C@H](O)[C@H](O)[C@@H](CO)[N+]2(C)C)cc1	2356713574	MJLGOTLLEZHECI-SYQHCUMBSA-N	268.333	-0.091	5	1	CBBF	
CO[C@@H]1C[C@@H](SC[C@@H](N)C(=O)O)C[N+](C)(C)C1	2356812657	BKWXJVXLDZWGJA-OPRDCNLKSA-O	263.383	-0.005	5	1	CBBF	
O=C1N=c2ccc([N+](=O)[O-])cc2=C1[c-]1sc(=O)nc1O	169688951	FSJXQVPOQGQRRY-UHFFFAOYSA-N	290.236	-0.805	5	1	CBBF	
CO[C@@H]1C[C@H](SC[C@@H](N)C(=O)O)C[N+](C)(C)C1	2356812656	BKWXJVXLDZWGJA-KXUCPTDWSA-O	263.383	-0.005	5	1	CBBF	
O=C(O)[C@@H]1CCN1C[C@@H](O)Cn1ccnc1[N+](=O)[O-]	169370879	SVTZBRJCKJQRSQ-SFYZADRCSA-N	270.245	-0.689	5	1	CBBF	
O=[N+]([O-])c1ccc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)nc2c1	105217121	PNFTYONPTUYWEV-NOOOWODRSA-N	295.251	-0.444	5	3	CBBF	
O=C1C[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1	1857618410	AGHOOKDMLASOHW-QMMMGPOBSA-N	289.203	-0.394	5	1	CBBF	
O=C(O)CNCCNCc1nc2cc([N+](=O)[O-])cnc2[nH]1	587229277	UDHUTHNITHEBSN-UHFFFAOYSA-N	294.271	-0.370	5	1	CBBF	
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3898608	NOKJZZUEVOXWAS-IRCOFANPSA-N	284.268	-0.246	5	1	CBBF	
COC1=CC[C@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])C2	20477973	VRXYKYLSCIYEGS-MNOVXSKESA-N	287.272	-0.351	5	1	CBBF	
O=[N+]([O-])C1=CN=C2N=C(C(F)(F)F)NN2[C@H]1O	1911572587	URRKQKSWOUCOTB-VKHMYHEASA-N	251.124	-0.427	5	1	CBBF	
Cc1ccc([N+](=O)[O-])cc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3897402	YPSRIGRTTBFRQB-USZNOCQGSA-N	284.268	-0.246	5	1	CBBF	
O=[N+]([O-])c1cnc2[nH]c([C@@H](O)[C@H](O)CO)nc2c1	586888747	JIKQPXGGPRXAJF-RQJHMYQMSA-N	254.202	-0.747	5	1	CBBF	
CO[C@@H]1C[C@@H](SC[C@H](N)C(=O)O)C[N+](C)(C)C1	2356812655	BKWXJVXLDZWGJA-BBBLOLIVSA-O	263.383	-0.005	5	1	CBBF	
NC1=NS(=O)(=O)Nc2[nH]c(-c3ccc([N+](=O)[O-])o3)nc21	1633374	MFZIUVRPQNKZFL-UHFFFAOYSA-N	298.240	-0.047	5	1	CBBF	
NN1C(=O)NC(=O)[C@@H]1Nc1cccc([N+](=O)[O-])c1	169320805	OVFFMDMGFRGOOY-SSDOTTSWSA-N	251.202	-0.242	5	1	CBBF	
CC(=O)OCCn1ccn2cc([N+](=O)[O-])nc2c1=O	1857574218	ZKDZYOYVHLSREM-UHFFFAOYSA-N	266.213	-0.033	5	1	CBBF	
O=[N+]([O-])c1nccn1C[C@H](O)CN1[C@@H]2COCC[C@H]21	144928443	DPMZLIVDHOHRLO-NOWMRDAKSA-N	268.273	-0.375	5	1	CBBF	
Cc1ncc([N+](=O)[O-])n1C[C@H](O)Cn1nccn1	1772586816	KTHSLOPBTXAFBQ-QMMMGPOBSA-N	252.234	-0.248	5	1	CBBF	
Cc1ncc([N+](=O)[O-])n1C[C@H](O)Cn1cncn1	1772654536	QRDYKLRWKXBGGV-MRVPVSSYSA-N	252.234	-0.248	5	1	CBBF	
NS(=O)(=O)c1ccc(-c2c([N+](=O)[O-])no[n+]2[O-])cc1	299840187	VQSKEVVELMHEFV-UHFFFAOYSA-N	286.225	-0.469	5	1	CBBF	
O=C(O)CNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(O)nc12	26571102	VEIVZAGDCKFHLT-UHFFFAOYSA-N	294.223	-0.289	5	1	CBBF	
O=[N+]([O-])c1cnc2[nH]c([C@H](O)[C@@H](O)CO)nc2c1	586888744	JIKQPXGGPRXAJF-NKWVEPMBSA-N	254.202	-0.747	5	1	CBBF	
COCCNS(=O)(=O)CCn1cncc1[N+](=O)[O-]	1772578367	JQNRFAKYJVNSAQ-UHFFFAOYSA-N	278.290	-0.643	5	1	CBBF	
Cc1nc([N+](=O)[O-])cn1C[C@@H](O)Cn1cncn1	1772603143	VTCCBXZLHRLVLG-MRVPVSSYSA-N	252.234	-0.248	5	1	CBBF	
COc1ccc([C@@H]2[C@H](O)[C@@H](O)[C@@H](CO)[N+]2(C)C)cc1	2356713573	MJLGOTLLEZHECI-MQYQWHSLSA-N	268.333	-0.091	5	1	CBBF	
Cc1ccc([N+](=O)[O-])c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	4185648	JXVQQJXIAAZNPX-QCNOEVLYSA-N	284.268	-0.246	5	1	CBBF	
CNC(=O)OCC1=CC[N@@+](C)([O-])[C@H]1COC(=O)NC	253710334	WBVCGCRZXIKUQL-LKFCYVNXSA-N	273.289	-0.049	5	1	CBBF	
Cn1c([N+](=O)[O-])cnc1S(=O)(=O)CCC(=O)O	169347010	CDOWXNCCFCZAFK-UHFFFAOYSA-N	263.231	-0.423	5	1	CBBF	
C[C@@H](O)[C@](C)(O)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12	27761599	XWDGKNTYBVTEEY-IWDSHLGQSA-N	287.312	-0.951	5	1	CBBF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cc([N+](=O)[O-])cnc2[nH]1	586891325	PXDPXISDDVUFOK-RITPCOANSA-N	268.185	-0.655	5	1	CBBF	
C[C@H](O)[C@@](C)(O)C(=O)OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12	27761591	XWDGKNTYBVTEEY-FJJOCYTESA-N	287.312	-0.951	5	1	CBBF	
C[C@H](O)[C@](C)(O)C(=O)OCC1=CC[N@@+]2([O-])CC[C@@H](O)[C@@H]12	253713881	XWDGKNTYBVTEEY-NDHOYJIESA-N	287.312	-0.951	5	1	CBBF	
NCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	27093409	QYPUCPDGIFMCLC-MWLCHTKSSA-N	269.257	-0.936	5	1	CBBF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cncc([N+](=O)[O-])c2[nH]1	586888403	KFXIXCCKUCADIQ-BQBZGAKWSA-N	268.185	-0.655	5	1	CBBF	
NCC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	27093386	QYPUCPDGIFMCLC-ONGXEEELSA-N	269.257	-0.936	5	1	CBBF	
NS(=O)(=O)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	1857764023	WTBOJVLMXJUMCK-UHFFFAOYSA-N	263.187	-0.144	5	1	CBBF	
COc1nc(CO)c([N+](=O)[O-])c(N2CCOCC2)n1	27861092	MBZAETPMRVYKCK-UHFFFAOYSA-N	270.245	-0.278	5	1	CBBF	
O=[N+]([O-])c1cc2nc([C@@H](O)[C@H](O)CO)[nH]c2cc1[N+](=O)[O-]	586890892	PJHJOZCFJLVTLL-BDAKNGLRSA-N	298.211	-0.234	5	1	CBBF	
O=C(O)CNCCNCc1nc2cncc([N+](=O)[O-])c2[nH]1	587229026	LVTKPRIDYPZEAS-UHFFFAOYSA-N	294.271	-0.370	5	1	CBBF	
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3898610	NOKJZZUEVOXWAS-WHOHXGKFSA-N	284.268	-0.246	5	1	CBBF	
N=C(N)NNS(=O)(=O)c1ccccc1[N+](=O)[O-]	13808148	JITDNYXYRYVQGR-UHFFFAOYSA-N	259.247	-0.729	5	1	CBBF	
O=[N+]([O-])c1ccc(N[C@@H]2C[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	59207154	JXUGHMBEWUEHHW-HCLZXYDTSA-N	298.295	-0.530	5	1	CBBF	in-vitro
Cc1ccc([N+](=O)[O-])cc1N[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	5394434	YPSRIGRTTBFRQB-WYUUTHIRSA-N	284.268	-0.246	5	1	CBBF	
CO[C@H]1C[C@@H](SC[C@H](N)C(=O)O)C[N+](C)(C)C1	238781022	BKWXJVXLDZWGJA-AEJSXWLSSA-O	263.383	-0.005	5	1	CBBF	
COc1ccc([C@@H]2[C@H](O)[C@H](O)[C@H](CO)[N+]2(C)C)cc1	2356713572	MJLGOTLLEZHECI-DGAVXFQQSA-N	268.333	-0.091	5	1	CBBF	
O=C1[C@H](O)[C@@H](CO)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)[C@H]1O	59206998	JYWZXKMMEIJNKK-FAQVLOEFSA-N	296.279	-0.322	5	1	CBBF	in-vitro
O=[N+]([O-])c1ccc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)nc2c1	105217125	PNFTYONPTUYWEV-WRWGMCAJSA-N	295.251	-0.444	5	3	CBBF	
Cc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	4004461	BVNURZFNVCUFJC-WHOHXGKFSA-N	284.268	-0.246	5	1	CBBF	
O=C(O)[C@H](O)[C@H](O)c1nc2cc([N+](=O)[O-])cnc2[nH]1	586891323	PXDPXISDDVUFOK-NTSWFWBYSA-N	268.185	-0.655	5	1	CBBF	
CN1C(=O)c2ccc([N+](=O)[O-])cc2[C@]12CC(=O)NC2=O	13651414	MFNRVAGIYHSHQT-LBPRGKRZSA-N	275.220	-0.078	5	1	CBBF	
O=[N+]([O-])c1nccn1C[C@H](O)C[N@]1[C@H]2CCOC[C@H]21	1857622022	DPMZLIVDHOHRLO-LFNDISMMSA-N	268.273	-0.375	5	1	CBBF	
COC(=O)[C@@H]1CCN1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	40688985	PQSGIDJQMIZHCT-IUCAKERBSA-N	284.272	-0.601	5	1	CBBF	
Cn1nc([N+](=O)[O-])cc1-c1nc2c(O)nc(N)nc2[nH]1	587273509	DCWQUFBSBVPHLN-UHFFFAOYSA-N	276.216	-0.051	5	1	CBBF	
O=[N+]([O-])C1=NN=C2N=C(C(F)(F)F)NN2[C@@H]1O	1911581224	MMLIESLDJDTYJV-UWTATZPHSA-N	252.112	-0.954	5	1	CBBF	
O=[N+]([O-])c1cc2nc([C@@H](O)[C@@H](O)CO)[nH]c2cc1F	586893250	WZEXJAOVKYYVQJ-IUCAKERBSA-N	271.204	-0.003	5	1	CBBF	
C[C@@H](OCn1cc[n+](C)c1C(N)=O)C(C)(C)[N+](=O)[O-]	28768967	AKYQOAWPMUHVQP-MRVPVSSYSA-O	271.297	-0.171	5	1	CBBF	
C[C@H](O)[C@](C)(O)C(=O)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@@H]12	253713895	XWDGKNTYBVTEEY-VMFDRLBMSA-N	287.312	-0.951	5	1	CBBF	
C[N+](C)(C)CCO[P@@](=O)(O)OC[C@H](CO)OC=O	94437779	WOBXACRJIURDTO-VIFPVBQESA-O	286.241	-0.640	5	1	CBBF	in-vitro,metabolite
COC(=O)[C@H]1CCN1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	40688986	PQSGIDJQMIZHCT-DTWKUNHWSA-N	284.272	-0.601	5	1	CBBF	
O=[N+]([O-])c1ncn(Cc2ccc3c(O)nc(O)nc3n2)n1	587555747	RNEFPXRTAWTGQP-UHFFFAOYSA-N	289.211	-0.016	5	1	CBBF	
O=[N+]([O-])c1ccc(CN2CC[C@@H](O)[C@H](O)[C@H]2CO)cc1	473180286	HRFMLUWKWPJUPD-JHJVBQTASA-N	282.296	-0.117	5	1	CBBF	
C[N+](C)(C)c1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1	13099035	HRFXSPJVCNUPQZ-OPRDCNLKSA-N	294.335	-0.336	5	1	CBBF	
Cc1ncc([N+](=O)[O-])n1CCNCc1no[n+]([O-])c1C	40421279	JFJZMJCPWYJLFS-UHFFFAOYSA-N	282.260	-0.181	5	1	CBBF	
O=[N+]([O-])c1cccc2nc([C@H](O)[C@@H](O)CO)[nH]c12	586890180	NCEOGSAWTQQMPW-IONNQARKSA-N	253.214	-0.142	5	1	CBBF