smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NC[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1	148117029	DPNOWXKVSDGVSB-SECBINFHSA-N	301.324	-0.057	5	50	DBBA	
O=C1[C@H]2C[C@@H]3C([N+](=O)[O-])([N+](=O)[O-])[C@@H]4C[C@@H]1[C@@H]1[C@@H]4[C@]3([N+](=O)[O-])[C@@H]21	216503426	GKXBNTGRTVCCBE-CDPRWVCDSA-N	309.234	-0.018	5	50	DBBA	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O	239377961	OGMMHVDSLPLLTH-SYLRKERUSA-N	314.294	-0.885	5	50	DBBA	
O=C1[C@H]2C[C@H]3[C@H]4[C@H]5[C@@H]([C@H]1C[C@H]5C3([N+](=O)[O-])[N+](=O)[O-])[C@]24[N+](=O)[O-]	257355383	ALGNJAAPKMDGNP-QKTZXICGSA-N	309.234	-0.018	5	50	DBBA	
CNC[C@H](O)CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]	708892261	IDEJXTUGSQKFQX-VIFPVBQESA-N	303.340	-0.204	5	50	DBBA	
N=c1c(C(N)=O)cc2c(=O)n3ccccc3nc2n1CCCO	100678679	GVCWLXWTGBLOLH-UHFFFAOYSA-N	313.317	-0.390	5	50	DBBA	
COc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1	245231548	FWQYZYBZRPETDU-WRWGMCAJSA-N	300.267	-0.546	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@]1(O)CCNC1	725373894	DZTCYFRNFPFCHV-LLVKDONJSA-N	301.324	-0.403	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1CCNC[C@H]1O	710418712	LLBGXOAFEKCWTE-WCBMZHEXSA-N	301.324	-0.404	5	50	DBBA	
CN(CC(N)=O)C[C@@H]1CN(c2cc(N)ccc2[N+](=O)[O-])CCO1	282199215	HYKRTRLAIFBQOD-LLVKDONJSA-N	323.353	-0.201	5	50	DBBA	
CCc1nn(C)c(N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c1[N+](=O)[O-]	373760024	JPWRUJSLNWCTLU-ZJUUUORDSA-N	309.326	-0.016	5	50	DBBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCNC[C@@H]2CO)cc1	725373221	DDFQZLZTOJNJJF-SNVBAGLBSA-N	301.324	-0.450	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1CCNC[C@@H]1O	710418714	LLBGXOAFEKCWTE-WPRPVWTQSA-N	301.324	-0.404	5	50	DBBA	
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	239432905	WVPFNBBQRHGUHM-RXGFPQBGSA-N	314.294	-0.885	5	50	DBBA	biogenic
NNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1	4854648	AZUGLFMLLVJEIJ-UHFFFAOYSA-N	300.296	-0.126	5	50	DBBA	
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCN(C)C)n1	12446631	ICAWHORKMLXWNA-UHFFFAOYSA-N	323.313	-0.178	5	50	DBBA	
CCn1cc(NC(=O)c2c([N+](=O)[O-])cnn2C)c(C(N)=O)n1	2781417	LMLBDZPKCSDHJJ-UHFFFAOYSA-N	307.270	-0.104	5	50	DBBA	
O=C(O)CNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O	2997471	PTEFAVYGENMWGN-UHFFFAOYSA-N	307.218	-0.608	5	50	DBBA	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@@H]1O	239377962	OGMMHVDSLPLLTH-UJPOAAIJSA-N	314.294	-0.885	5	50	DBBA	
O=C1OCC(CO)(CO)N=C1NNc1ccc([N+](=O)[O-])cc1	6863350	SDFUDEGTLOJPRI-UHFFFAOYSA-N	310.266	-0.810	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN[C@H](CCO)C1	725373112	LRBLIACICMESCV-SNVBAGLBSA-N	315.351	-0.060	5	50	DBBA	
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@]2(O)CCNC2)cc1	725373442	MRLZLVLJPAEPPY-LLVKDONJSA-N	301.324	-0.403	5	50	DBBA	
O=C(O)[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN1	725374211	KBIVODCBBZTGDW-MRVPVSSYSA-N	315.307	-0.358	5	50	DBBA	
O=C1CC[C@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1	34581265	MYPNWKPZEHVONN-VIFPVBQESA-N	303.230	-0.004	5	50	DBBA	
NC(=O)Cc1ccc(OC[C@@H]2C[N+]34CCO[B-]3(OCC4)O2)cc1	195797845	QOUURQOLWFPNOX-NXVRBGIVSA-N	320.154	-0.195	5	50	DBBA	
O=[N+]([O-])c1cccc(OC[C@@H](O)CN2C[C@@H](O)C[C@@H](O)C2)c1	610604471	UMZIJYVTVOFZGD-XQQFMLRXSA-N	312.322	-0.238	5	50	DBBA	
COc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1	96220814	FWQYZYBZRPETDU-DDHJBXDOSA-N	300.267	-0.546	5	50	DBBA	biogenic
COc1ccc([N+](=O)[O-])cc1N(CC(N)=O)S(C)(=O)=O	1075999	KBEZAEHIVAGAIJ-UHFFFAOYSA-N	303.296	-0.145	5	50	DBBA	
Nc1nc(N2CCC[C@H](Cc3nn[nH]n3)C2)ncc1[N+](=O)[O-]	952992353	KKIIHCKZOJZECT-SSDOTTSWSA-N	305.302	-0.061	5	50	DBBA	
Cn1ncc2c1ncn1nc(CCn3cnc([N+](=O)[O-])n3)nc21	2802556	YRCWWJDINYPHAM-UHFFFAOYSA-N	314.269	-0.247	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCNC[C@H]1CO	725374095	HIDQXZZPGUTPTP-VIFPVBQESA-N	301.324	-0.450	5	50	DBBA	
O=C1CC[C@@H](N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1	34581264	MYPNWKPZEHVONN-SECBINFHSA-N	303.230	-0.004	5	50	DBBA	
CC(C)[C@](O)(C(=O)OCC1=CC[N@@+]2(C)CC[C@@H](O)[C@@H]12)[C@@H](C)O	1857526157	RQCPSSAEPWERKH-RYECPLHJSA-N	314.402	-0.183	5	50	DBBA	
CCn1ncc(NC(=O)c2nn(C)cc2[N+](=O)[O-])c1C(N)=O	2780976	LENKBVMFTMILCD-UHFFFAOYSA-N	307.270	-0.104	5	50	DBBA	
COc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1	245231547	FWQYZYBZRPETDU-NOOOWODRSA-N	300.267	-0.546	5	50	DBBA	
C[N+]1(C[C@H]2CO[C@H](C[N+]3(C)CCOCC3)CO2)CCOCC1	12371971	RBAIUEAQLMFJLJ-IYBDPMFKSA-N	316.442	-0.276	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CNCCO1	157395761	LRNDFNQHAXSYRO-SECBINFHSA-N	301.324	-0.139	5	50	DBBA	
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	239432903	WVPFNBBQRHGUHM-NZEXEKPDSA-N	314.294	-0.885	5	50	DBBA	biogenic
COc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1	3999173	FWQYZYBZRPETDU-WISYIIOYSA-N	300.267	-0.546	5	50	DBBA	biogenic
COC(=O)C1=NN[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	100050453	SGGMNGYFWXEHGW-RKDXNWHRSA-N	318.245	-0.415	5	50	DBBA	
COC(=O)c1ccc([N+](=O)[O-])c(N2CC(NC3COC3)C2)n1	1187724792	PVVOYFRXYUOSMM-UHFFFAOYSA-N	308.294	-0.047	5	50	DBBA	
O=C1CC[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1	6093857	KVRCAGKHAZRSQX-QMMMGPOBSA-N	303.230	-0.004	5	50	DBBA	in-vitro
CCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(C)c2C(N)=O)n1	2781419	MILHYRHLPSSTQU-UHFFFAOYSA-N	307.270	-0.104	5	50	DBBA	
Cn1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCOCC3)cc21	4708489	LPXGSDOJLJLDFH-UHFFFAOYSA-N	320.305	-0.018	5	50	DBBA	
O=C1CC[C@@H](NC(=O)COc2ccc([N+](=O)[O-])cc2)C(=O)N1	269634228	WQKJUPLLUIJVTE-SNVBAGLBSA-N	307.262	-0.105	5	50	DBBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCNC[C@H]2CO)cc1	725373220	DDFQZLZTOJNJJF-JTQLQIEISA-N	301.324	-0.450	5	50	DBBA	
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H]1O	245232400	VCSKAKIULNIBRN-NZEXEKPDSA-N	314.294	-0.885	5	50	DBBA	
CN(CCO)C(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1	340036171	ANKATEOGYTYLTO-UHFFFAOYSA-N	310.310	-0.155	5	50	DBBA	
O=c1c2cnc3ccn(-n4cnnc4)c(=O)c3c2ccn1CCO	72140606	CJDFHCIKNSTANP-UHFFFAOYSA-N	324.300	-0.393	5	50	DBBA	
CCOc1ccc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1	13471175	AMZORTHDRNMFTE-QNWHQSFQSA-N	314.294	-0.156	5	50	DBBA	biogenic
O=C1[C@H]2C[C@@H]3[C@H]4[C@H]5[C@@H]([C@H]1C[C@H]5C3([N+](=O)[O-])[N+](=O)[O-])[C@]24[N+](=O)[O-]	257355384	ALGNJAAPKMDGNP-SJNRCZMFSA-N	309.234	-0.018	5	50	DBBA	
O=C(Cn1cc([N+](=O)[O-])cn1)N[C@@H]1C[C@H](O)[C@H]1n1cccn1	585087553	JWPVXBXYSCETSG-SCVCMEIPSA-N	306.282	-0.522	5	50	DBBA	
CCOc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1	239347273	MPDNUJOEJNZQAA-FDYHWXHSSA-N	314.294	-0.156	5	50	DBBA	
CCOc1ccc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1	239274660	AMZORTHDRNMFTE-UMSGYPCISA-N	314.294	-0.156	5	50	DBBA	
CCOC(=O)C[C@@H](CO)NC(=O)Cn1cc([N+](=O)[O-])cn1	408517445	JDBFNYLAYDHJSH-QMMMGPOBSA-N	300.271	-0.778	5	50	DBBA	
Cc1nn(C)c(NCCNS(=O)(=O)NC(C)C)c1[N+](=O)[O-]	253433063	RISZCIUDZGHWCH-UHFFFAOYSA-N	320.375	-0.119	5	50	DBBA	
O=C(Cn1cc([N+](=O)[O-])cn1)N[C@@H]1C[C@H](O)[C@@H]1n1cccn1	585087552	JWPVXBXYSCETSG-JFGNBEQYSA-N	306.282	-0.522	5	50	DBBA	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	105837008	ZRDULDSITSDCQB-NZEXEKPDSA-N	314.294	-0.885	5	50	DBBA	biogenic
NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	243254251	KRMUJCUIGNFUOO-UHFFFAOYSA-N	314.367	-0.140	5	50	DBBA	
CC(C)[C@](O)(C(=O)OCC1=CC[N@@+]2(C)CC[C@@H](O)[C@@H]12)[C@H](C)O	1857526155	RQCPSSAEPWERKH-ABGQGECKSA-N	314.402	-0.183	5	50	DBBA	
CCCc1[nH]nc(C(=O)NC[C@@H](C)S(N)(=O)=O)c1[N+](=O)[O-]	350629387	NUVJTCGAKIGRCD-ZCFIWIBFSA-N	319.343	-0.323	5	50	DBBA	
Cc1nn(C)c(C(=O)Nc2cnn(C)c2C(N)=O)c1[N+](=O)[O-]	2780320	DWNDQOXMIWOWEH-UHFFFAOYSA-N	307.270	-0.279	5	50	DBBA	
COc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1	239403310	RSWFVIIFGFGSSP-MRHWKODTSA-N	314.294	-0.157	5	50	DBBA	
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H]2CNCCO2)cc1	157391891	UGUHCQPJROPXHS-JTQLQIEISA-N	301.324	-0.139	5	50	DBBA	
Nc1nc(N2CCOCC2)nc(N2CCOCC2)c1[N+](=O)[O-]	4869131	GPQJTPYOELLUTC-UHFFFAOYSA-N	310.314	-0.360	5	50	DBBA	
NC(=O)Cc1ccc(OC[C@H]2C[N+]34CCO[B-]3(OCC4)O2)cc1	195797844	QOUURQOLWFPNOX-MXWWQKGMSA-N	320.154	-0.195	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1CCNC[C@H]1O	710418706	LLBGXOAFEKCWTE-PSASIEDQSA-N	301.324	-0.404	5	50	DBBA	
COc1ccc(Cn2c(=O)n(C)c(=O)n(C)c2=O)cc1[N+](=O)[O-]	32386	LJAIOQHSQWOMKN-UHFFFAOYSA-N	322.277	-0.789	5	50	DBBA	
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCn1ncnn1	351607419	ITIPIRCLALFVTB-UHFFFAOYSA-N	312.311	-0.132	5	50	DBBA	
O=C(O)[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN1	725374214	KBIVODCBBZTGDW-QMMMGPOBSA-N	315.307	-0.358	5	50	DBBA	
O=C(O)CN1C(=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O	2243912	MSKVEPYBCUHZMR-UHFFFAOYSA-N	307.218	-0.030	5	50	DBBA	
COC(=O)COCCNC(=O)CCn1cc([N+](=O)[O-])nc1C	600401345	DNGXNXNANJZIMV-UHFFFAOYSA-N	314.298	-0.204	5	50	DBBA	
CCOc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1	239347274	MPDNUJOEJNZQAA-YVECIDJPSA-N	314.294	-0.156	5	50	DBBA	
Nc1nonc1-n1nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[n+]1[O-]	136020303	AKWZYGZZNLGUBZ-UHFFFAOYSA-N	308.170	-0.560	5	50	DBBA	
O=C(NCCn1cc([N+](=O)[O-])cn1)N[C@@H]1CCCCNC1=O	178362670	ISYLTZKXXIERQL-SNVBAGLBSA-N	310.314	-0.241	5	50	DBBA	
C[C@@H]1CN(C(=O)Cn2ccc([N+](=O)[O-])n2)CCS1(=O)=O	408198887	WTKLXBGTORKXJG-MRVPVSSYSA-N	302.312	-0.563	5	50	DBBA	
NC[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCO1	165657203	HZZYXBJWWWNIPA-JTQLQIEISA-N	301.324	-0.057	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1CCNC[C@@H]1O	710418710	LLBGXOAFEKCWTE-SCZZXKLOSA-N	301.324	-0.404	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CNC[C@H]1O	705694798	JSEGGNXDZSAXEG-PSASIEDQSA-N	301.324	-0.547	5	50	DBBA	
CCOc1ccc(N[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1	5393467	AMZORTHDRNMFTE-WUHRBBMRSA-N	314.294	-0.156	5	50	DBBA	biogenic
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@H]1COCCN1	236412764	BIDBKTBKHBGZDV-SECBINFHSA-N	301.324	-0.139	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@H]1CNCCO1	157395630	LRNDFNQHAXSYRO-VIFPVBQESA-N	301.324	-0.139	5	50	DBBA	
CCOC(=O)C[C@H](CO)NC(=O)Cn1cc([N+](=O)[O-])cn1	408517442	JDBFNYLAYDHJSH-MRVPVSSYSA-N	300.271	-0.778	5	50	DBBA	
CN(CC(CO)CO)S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1	1875289446	SMLKWTJEKMCVAU-UHFFFAOYSA-N	322.314	-0.045	5	50	DBBA	
O=C(Cn1cc([N+](=O)[O-])cn1)N1C[C@@H](O)[C@H](N2CCCC2)C1	408516556	FTTFUSCYOSMQNN-VXGBXAGGSA-N	309.326	-0.541	5	50	DBBA	
NS(=O)(=O)NC1CN(c2ncc([N+](=O)[O-])cc2Cl)C1	585132644	IXEIROHWVBVKIZ-UHFFFAOYSA-N	307.719	-0.375	5	50	DBBA	
CCc1nn(C)c(N2CC[C@@H]3OCC(=O)N[C@H]3C2)c1[N+](=O)[O-]	373760021	JPWRUJSLNWCTLU-UWVGGRQHSA-N	309.326	-0.016	5	50	DBBA	
COCCn1c(=N)c(C(N)=O)cc2c(=O)n3ccccc3nc21	100093650	RKCGDRXFSBUDMT-UHFFFAOYSA-N	313.317	-0.126	5	50	DBBA	
O=C(O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	2840774	VHHZTZPBEAKESE-WCBMZHEXSA-N	316.291	-0.197	5	50	DBBA	
O=[N+]([O-])c1ccccc1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	4261921	SZAOZNVCHHBUDZ-RUXWNWLUSA-N	317.319	-0.513	5	50	DBBA	in-vitro,metabolite
CCOc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1	13424951	MPDNUJOEJNZQAA-FVCCEPFGSA-N	314.294	-0.156	5	50	DBBA	
CNc1ccc(S(=O)(=O)Nc2nnn(C)n2)cc1[N+](=O)[O-]	127720472	LNSHYXPEQQLULH-UHFFFAOYSA-N	313.299	-0.039	5	50	DBBA	
O=C(NCCn1cc([N+](=O)[O-])cn1)N[C@H]1CCCCNC1=O	178362682	ISYLTZKXXIERQL-JTQLQIEISA-N	310.314	-0.241	5	50	DBBA	
O=C1CC[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1	6093856	KVRCAGKHAZRSQX-MRVPVSSYSA-N	303.230	-0.004	5	50	DBBA	in-vitro
O=c1cnn2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3)sc2n1	76894	JVPBNYUWBWBCKN-WEVVVXLNSA-N	302.271	-0.033	5	50	DBBA	
COC(=O)C1=NN[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	17823112	SGGMNGYFWXEHGW-BDAKNGLRSA-N	318.245	-0.415	5	50	DBBA	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOC[C@H]2CO)ccc1O	168339601	NBQRSYFWGLUXFI-MRVPVSSYSA-N	318.307	-0.318	5	50	DBBA	
COc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1	3897454	RSWFVIIFGFGSSP-GDICPINPSA-N	314.294	-0.157	5	50	DBBA	
Cc1ccc(N[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	239402667	QYGZBLQSDVTLBE-NZEXEKPDSA-N	314.294	-0.885	5	50	DBBA	
O=[N+]([O-])c1cc(S(=O)(=O)NCCO)ccc1NCCO	3878827	HTRXTPJGUAJJRT-UHFFFAOYSA-N	305.312	-0.730	5	50	DBBA	
C[C@@]1(CO)CNCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	725373289	PZSBTEYBUWZOGL-LBPRGKRZSA-N	315.351	-0.060	5	50	DBBA	
O=C(c1ccc([N+](=O)[O-])cc1F)N1C[C@H](O)[C@H](O)[C@H](O)C1	2325874230	FEDFMQUFSMUDGF-JGPRNRPPSA-N	300.242	-0.728	5	50	DBBA	
CC(=O)/N=c1\sc([N+](=O)[O-])cn1CC(=O)N1CCOCC1	71767326	PTYOYZRAYTZUSL-QXMHVHEDSA-N	314.323	-0.236	5	50	DBBA	
Cc1nn(CC(=O)NCCN2CCOCC2)c(C)c1[N+](=O)[O-]	19288318	RGELYJOQVZPREK-UHFFFAOYSA-N	311.342	-0.143	5	50	DBBA	
CN(C)C[C@H](CO)Nc1cccc(S(N)(=O)=O)c1[N+](=O)[O-]	589101399	BTRNONZYQXXPLT-MRVPVSSYSA-N	318.355	-0.423	5	50	DBBA	
O=[N+]([O-])c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	13520562	IXFOBQXJWRLXMD-IIRVCBMXSA-N	317.319	-0.513	5	50	DBBA	
CN(C)C[C@@H](O)CNC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1	361088436	ZICALIUGPAHNPZ-NSHDSACASA-N	310.310	-0.428	5	50	DBBA	
CCc1nn(C)c(N2CC[C@H]3OCC(=O)N[C@H]3C2)c1[N+](=O)[O-]	373760022	JPWRUJSLNWCTLU-VHSXEESVSA-N	309.326	-0.016	5	50	DBBA	
COc1ccc(N[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1	239174085	PFSPYUUVLGJDSF-NNYUYHANSA-N	300.267	-0.546	5	50	DBBA	
O=C1NCCN1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	111176	DQBDDUAIBWTFOX-UHFFFAOYSA-N	314.323	-0.102	5	50	DBBA	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1c[nH]c(=O)[nH]c1=O	59044	AQEIWTPHXYGWNO-UHFFFAOYSA-N	302.202	-0.228	5	50	DBBA	
COC(=O)C1=NN[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	100050450	SGGMNGYFWXEHGW-DTWKUNHWSA-N	318.245	-0.415	5	50	DBBA	
O=C(Cn1cc([N+](=O)[O-])cn1)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1	585087550	JWPVXBXYSCETSG-CKYFFXLPSA-N	306.282	-0.522	5	50	DBBA	
CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@@H](O)[C@@H]12)[C@H](C)O	1857526156	RQCPSSAEPWERKH-RFOKVQRGSA-N	314.402	-0.183	5	50	DBBA	
O=C(Cn1cc([N+](=O)[O-])cn1)N[C@@H]1C[C@@H](O)[C@H]1n1cccn1	585087551	JWPVXBXYSCETSG-FOGDFJRCSA-N	306.282	-0.522	5	50	DBBA	
O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nn1cnnc1	378025	RKZRDMOFMUTKSD-UHFFFAOYSA-N	316.233	-0.447	5	50	DBBA	
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CC(CO)(CO)C1	952880150	JKAIWMKSKOMELD-UHFFFAOYSA-N	316.335	-0.121	5	50	DBBA	
O=C(COc1cccc([N+](=O)[O-])c1)Nc1c[nH]c(=O)[nH]c1=O	110472	XSMSLPLZFFVUCA-UHFFFAOYSA-N	306.234	-0.011	5	50	DBBA	
CCOc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1	101146794	MPDNUJOEJNZQAA-MROQNXINSA-N	314.294	-0.156	5	50	DBBA	
CC(=O)OCCOCn1cnn2c(=O)c([N+](=O)[O-])c(C)nc12	2897225	ZJTZGWHGDYIYGV-UHFFFAOYSA-N	311.254	-0.355	5	50	DBBA	
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@]2(O)CCNC2)cc1	725373443	MRLZLVLJPAEPPY-NSHDSACASA-N	301.324	-0.403	5	50	DBBA	
Cc1ccc(N[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]	239402669	QYGZBLQSDVTLBE-UJPOAAIJSA-N	314.294	-0.885	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCNC[C@@H]1CO	725374090	HIDQXZZPGUTPTP-SECBINFHSA-N	301.324	-0.450	5	50	DBBA	
C[N+]1(C[C@@H]2CO[C@H](C[N+]3(C)CCOCC3)CO2)CCOCC1	50676	RBAIUEAQLMFJLJ-HZPDHXFCSA-N	316.442	-0.276	5	50	DBBA	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	169682634	ZRDULDSITSDCQB-QNWJLWSRSA-N	314.294	-0.885	5	50	DBBA	biogenic
O=C1[C@H]2C[C@@H]3[C@@H]4[C@H]5[C@@H]([C@H]1C[C@H]5C3([N+](=O)[O-])[N+](=O)[O-])[C@]24[N+](=O)[O-]	257355382	ALGNJAAPKMDGNP-FJWBQGNDSA-N	309.234	-0.018	5	50	DBBA	
Nc1c(C(=O)N(CCO)CCO)cc([N+](=O)[O-])cc1[N+](=O)[O-]	14921048	MHXNSCPDNURUAX-UHFFFAOYSA-N	314.254	-0.488	5	50	DBBA	
O=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	12504616	VHHZTZPBEAKESE-SCZZXKLOSA-N	316.291	-0.197	5	50	DBBA	
Nc1c2c(=O)[nH]c(=O)c2c(N)c2c(=O)c3ccccc3c(=O)c12	208158	UOBRDAVIVQKFCM-UHFFFAOYSA-N	307.265	-0.045	5	50	DBBA	
Cc1ccc(N[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1[N+](=O)[O-]	239402668	QYGZBLQSDVTLBE-SYLRKERUSA-N	314.294	-0.885	5	50	DBBA	
O=C(O)c1ccc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	23549958	WSXIBFCYZCEIFR-ZRUFSTJUSA-N	314.250	-0.856	5	50	DBBA	
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]1O	245232399	VCSKAKIULNIBRN-KSSYENDESA-N	314.294	-0.885	5	50	DBBA	
C[C@]1(CO)CNCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	725373288	PZSBTEYBUWZOGL-GFCCVEGCSA-N	315.351	-0.060	5	50	DBBA	
C[N+]1(C[C@H]2CO[C@@H](C[N+]3(C)CCOCC3)CO2)CCOCC1	50673	RBAIUEAQLMFJLJ-HOTGVXAUSA-N	316.442	-0.276	5	50	DBBA	
NC(=O)C1(Nc2ncc(Br)cc2[N+](=O)[O-])CNC1	715489753	ZSUCEXYVAJOMRB-UHFFFAOYSA-N	316.115	-0.009	5	50	DBBA	
O=C(O)c1ccc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	2897216	WSXIBFCYZCEIFR-LNFKQOIKSA-N	314.250	-0.856	5	50	DBBA	
COC(=O)[C@@H]1CSCN1C(=O)Cn1cc([N+](=O)[O-])cn1	408515646	MWBWQJFXRVCTKB-QMMMGPOBSA-N	300.296	-0.134	5	50	DBBA	
CC(=O)Nc1nc2c(c(O)c1[N+](=O)[O-])c(=O)n(C)c(=O)n2C	22023391	BGZYCWZHVCHOBQ-UHFFFAOYSA-N	309.238	-0.796	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN[C@@H](CCO)C1	725373111	LRBLIACICMESCV-JTQLQIEISA-N	315.351	-0.060	5	50	DBBA	
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@@H]1O	245232401	VCSKAKIULNIBRN-UJPOAAIJSA-N	314.294	-0.885	5	50	DBBA	
O=c1c2cc3c(=O)n(-n4cnnc4)ccc3nc2ccn1CCO	38829270	YSRTWJHSIRVEON-UHFFFAOYSA-N	324.300	-0.393	5	50	DBBA	
COC(=O)[C@H]1CSCN1C(=O)Cn1cc([N+](=O)[O-])cn1	408515645	MWBWQJFXRVCTKB-MRVPVSSYSA-N	300.296	-0.134	5	50	DBBA	
O=[N+]([O-])c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	44170547	IXFOBQXJWRLXMD-DGORSVRFSA-N	317.319	-0.513	5	50	DBBA	
O=[N+]([O-])c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	106384566	IXFOBQXJWRLXMD-LVEVGFFFSA-N	317.319	-0.513	5	50	DBBA	
CN(C)C[C@H](O)CNC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1	361088435	ZICALIUGPAHNPZ-LLVKDONJSA-N	310.310	-0.428	5	50	DBBA	
C[C@H]1CN(C(=O)Cn2ccc([N+](=O)[O-])n2)CCS1(=O)=O	408198888	WTKLXBGTORKXJG-QMMMGPOBSA-N	302.312	-0.563	5	50	DBBA	
NC[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCO1	165657075	HZZYXBJWWWNIPA-SNVBAGLBSA-N	301.324	-0.057	5	50	DBBA	
NC(=O)[C@@H]1C[C@@H](O)CN1Cc1nc2ccc([N+](=O)[O-])cc2[nH]1	596621806	OYVXLYMOCVCHLK-KCJUWKMLSA-N	305.294	-0.108	5	50	DBBA	
CCOc1ccc(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1	101278449	AMZORTHDRNMFTE-ZDEQEGDKSA-N	314.294	-0.156	5	50	DBBA	
Cn1cnc([N+](=O)[O-])c1CN1CCN(S(C)(=O)=O)CC1	408311185	XWCHEEDTKNWOED-UHFFFAOYSA-N	303.344	-0.595	5	50	DBBA	
NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)Cn1cc([N+](=O)[O-])cn1	372712573	HXXPKQLCOPZAOP-QRTLGDNMSA-N	307.310	-0.096	5	50	DBBA	
O=C1[C@H]2C[C@H]3[C@@H]4[C@H]5[C@@H]([C@H]1C[C@H]5C3([N+](=O)[O-])[N+](=O)[O-])[C@]24[N+](=O)[O-]	257355385	ALGNJAAPKMDGNP-ZMYCJOCWSA-N	309.234	-0.018	5	50	DBBA	
O=C1CC[C@H](NC(=O)COc2ccc([N+](=O)[O-])cc2)C(=O)N1	269634224	WQKJUPLLUIJVTE-JTQLQIEISA-N	307.262	-0.105	5	50	DBBA	
CNC[C@@H](O)CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]	708892260	IDEJXTUGSQKFQX-SECBINFHSA-N	303.340	-0.204	5	50	DBBA	
O=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	3886160	VHHZTZPBEAKESE-PSASIEDQSA-N	316.291	-0.197	5	50	DBBA	
O=[N+]([O-])c1cccc(OC[C@H](O)CN2C[C@@H](O)C[C@@H](O)C2)c1	610604470	UMZIJYVTVOFZGD-FRRDWIJNSA-N	312.322	-0.238	5	50	DBBA	
COc1ccc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1	239174084	PFSPYUUVLGJDSF-IRCOFANPSA-N	300.267	-0.546	5	50	DBBA	
Cn1cc([N+](=O)[O-])c(C(=O)NCCn2cc([N+](=O)[O-])cn2)n1	2776670	BKIWCGIPKNJQNN-UHFFFAOYSA-N	309.242	-0.137	5	50	DBBA	
CC(C)N1C(=O)N[C@@H]2C[N+]3(CC[C@@H]21)CCS(=O)(=O)CC3	1775989016	ZNEZIUDNUTYAIV-NEPJUHHUSA-O	302.420	-0.194	5	50	DBBA	
COC(=O)C1=NN[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	100050452	SGGMNGYFWXEHGW-IUCAKERBSA-N	318.245	-0.415	5	50	DBBA	
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H]2COCCN2)cc1	236407083	WGTXQPOQDQJHGG-SECBINFHSA-N	301.324	-0.139	5	50	DBBA	
NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)Cn1cc([N+](=O)[O-])cn1	372712574	HXXPKQLCOPZAOP-UISBYWKRSA-N	307.310	-0.096	5	50	DBBA	
Nc1nc(N2CCC[C@@H](Cc3nn[nH]n3)C2)ncc1[N+](=O)[O-]	952992354	KKIIHCKZOJZECT-ZETCQYMHSA-N	305.302	-0.061	5	50	DBBA	
CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@@H](O)[C@@H]12)[C@@H](C)O	1857526158	RQCPSSAEPWERKH-TXNBRISYSA-N	314.402	-0.183	5	50	DBBA	
COc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1	12384944	RSWFVIIFGFGSSP-YBUNMUDFSA-N	314.294	-0.157	5	50	DBBA	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H]1O	239377960	OGMMHVDSLPLLTH-NZEXEKPDSA-N	314.294	-0.885	5	50	DBBA	
Cc1ccc(N[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	239402666	QYGZBLQSDVTLBE-KSSYENDESA-N	314.294	-0.885	5	50	DBBA	
NC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)Cn1cc([N+](=O)[O-])cn1	372712575	HXXPKQLCOPZAOP-XRNSZHNASA-N	307.310	-0.096	5	50	DBBA	
NC[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1	148117174	DPNOWXKVSDGVSB-VIFPVBQESA-N	301.324	-0.057	5	50	DBBA	
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	239432904	WVPFNBBQRHGUHM-QNWJLWSRSA-N	314.294	-0.885	5	50	DBBA	biogenic
O=C(O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	12504617	VHHZTZPBEAKESE-WPRPVWTQSA-N	316.291	-0.197	5	50	DBBA	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	105837011	ZRDULDSITSDCQB-RXGFPQBGSA-N	314.294	-0.885	5	50	DBBA	biogenic
O=[N+]([O-])c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1	106384564	IXFOBQXJWRLXMD-ROHXPCBUSA-N	317.319	-0.513	5	50	DBBA	
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2CNCCO2)cc1	157392037	UGUHCQPJROPXHS-SNVBAGLBSA-N	301.324	-0.139	5	50	DBBA	
O=[N+]([O-])c1ccccc1S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4100747	SZAOZNVCHHBUDZ-DVYMNCLGSA-N	317.319	-0.513	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CCO)CC1	20508234	FFSXQCVHQOESDB-UHFFFAOYSA-N	315.351	-0.107	5	50	DBBA	
CCc1nn(C)c(N2CC[C@H]3OCC(=O)N[C@@H]3C2)c1[N+](=O)[O-]	373760018	JPWRUJSLNWCTLU-NXEZZACHSA-N	309.326	-0.016	5	50	DBBA	
CN(C)C[C@@H](CO)Nc1cccc(S(N)(=O)=O)c1[N+](=O)[O-]	589101403	BTRNONZYQXXPLT-QMMMGPOBSA-N	318.355	-0.423	5	50	DBBA	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	71745695	ZRDULDSITSDCQB-KSSYENDESA-N	314.294	-0.885	5	50	DBBA	biogenic
COC(=O)NCCC(CCNC(=O)OC)([N+](=O)[O-])[N+](=O)[O-]	19227713	UQXPZOFUYWYKRP-UHFFFAOYSA-N	308.247	-0.272	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@]1(O)CCNC1	725373896	DZTCYFRNFPFCHV-NSHDSACASA-N	301.324	-0.403	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1COCCN1	236412776	BIDBKTBKHBGZDV-VIFPVBQESA-N	301.324	-0.139	5	50	DBBA	
O=c1sc2ccccc2n1C[N+](CCO)(CCO)CCO	407622	JUMRMRQJENUSDV-UHFFFAOYSA-N	313.399	-0.186	5	50	DBBA	
O=C1[C@H]2C[C@@H]3C([N+](=O)[O-])([N+](=O)[O-])[C@@H]4C[C@@H]1[C@@H]1[C@@H]4[C@@]3([N+](=O)[O-])[C@@H]21	257356155	GKXBNTGRTVCCBE-JYKWBGQSSA-N	309.234	-0.018	5	50	DBBA	
COc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1	239403309	RSWFVIIFGFGSSP-LWRBDBMISA-N	314.294	-0.157	5	50	DBBA	
O=C1[C@H]2C[C@H]3C([N+](=O)[O-])([N+](=O)[O-])[C@@H]4C[C@@H]1[C@@H]1[C@@H]4[C@@]3([N+](=O)[O-])[C@@H]21	257356156	GKXBNTGRTVCCBE-UHLQJFEBSA-N	309.234	-0.018	5	50	DBBA	
Cc1ccc([N+](=O)[O-])cc1N[C@@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]1O	239377959	OGMMHVDSLPLLTH-KSSYENDESA-N	314.294	-0.885	5	50	DBBA	
NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)Cn1cc([N+](=O)[O-])cn1	372712572	HXXPKQLCOPZAOP-PEXQALLHSA-N	307.310	-0.096	5	50	DBBA	
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2COCCN2)cc1	236407110	WGTXQPOQDQJHGG-VIFPVBQESA-N	301.324	-0.139	5	50	DBBA	
Cc1cc([N+](=O)[O-])ccc1N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	138092875	WVPFNBBQRHGUHM-KSSYENDESA-N	314.294	-0.885	5	50	DBBA	biogenic
O=C1[C@H]2C[C@H]3C([N+](=O)[O-])([N+](=O)[O-])[C@@H]4C[C@@H]1[C@@H]1[C@@H]4[C@]3([N+](=O)[O-])[C@@H]21	104304098	GKXBNTGRTVCCBE-CMBSVVLSSA-N	309.234	-0.018	5	50	DBBA	
CN(CC(N)=O)C[C@H]1CN(c2cc(N)ccc2[N+](=O)[O-])CCO1	282199220	HYKRTRLAIFBQOD-NSHDSACASA-N	323.353	-0.201	5	50	DBBA	
O=[N+]([O-])c1ccccc1S(=O)(=O)NC1(CO)CCNCC1	725373778	ARTOLVHZAJVDHZ-UHFFFAOYSA-N	315.351	-0.012	5	50	DBBA	
CCCc1[nH]nc(C(=O)NC[C@H](C)S(N)(=O)=O)c1[N+](=O)[O-]	350629386	NUVJTCGAKIGRCD-LURJTMIESA-N	319.343	-0.323	5	50	DBBA