smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	139568782	GJBOWDPMTQHFJU-KVIJGQROSA-N	485.398	0.159	5	50	JCBA	
O=C(NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1	13154365	MLSBBHDYKONDJD-UHFFFAOYSA-N	461.500	0.656	5	50	JCBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)[C@@H]2SC1	20602384	IFTMPLRCPXJLFF-GUYCJALGSA-N	467.460	0.100	5	50	JCBA	
CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(S(=O)(=O)c4ccccc4)C[C@H]32)C1=O	230058375	DKVLWVIIFPKOMX-PGRDOPGGSA-N	499.505	0.725	5	50	JCBA	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(CO)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	113912237	SUGKFMFBWQNBMQ-XDWAVFMPSA-N	499.425	0.549	5	50	JCBA	
CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	248155457	IFAOJWCXOQHSQT-JCGVRSQUSA-N	479.490	0.548	5	50	JCBA	
O=C(O)CCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	5273774	CFYIUBWVKZQDOG-SFHVURJKSA-N	499.480	0.358	5	50	JCBA	
OC[C@@H]1CC[N@@+]2(CCOc3cccc(OCC[N@@+]45CC[C@H](O)[C@H]4[C@H](CO)CC5)c3)CC[C@H](O)[C@H]12	242701663	WIRNWOQFWZZVOG-SZNODFNBSA-N	478.630	0.369	5	50	JCBA	in-vitro
OC[C@@H]1CC[N@@+]2(CCOc3cccc(OCC[N@@+]45CC[C@@H](O)[C@H]4[C@H](CO)CC5)c3)CC[C@H](O)[C@H]12	242701661	WIRNWOQFWZZVOG-BMFBYTJZSA-N	478.630	0.369	5	50	JCBA	in-vitro
CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	256006203	VEDBEYLQKXTZOG-BCUIYNNISA-N	450.496	0.031	5	50	JCBA	
N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1	8659823	QLCBOGMKGIVKAT-UHFFFAOYSA-N	459.510	0.786	5	50	JCBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	245247955	ZOYXZFQMZCDRLT-YQXROLDKSA-N	465.422	0.404	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	239412588	SXIYJUPHOFISBV-MERXZDIISA-N	496.425	0.408	5	50	JCBA	
COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1cccc(O)c1)c1nc2ccc([N+](=O)[O-])cc2nc1O	100721813	BZLZZZMXJJVYMM-AWEZNQCLSA-N	454.351	0.983	5	50	JCBA	
OC[C@@H]1CC[N@@+]2(CCOc3cccc(OCC[N@@+]45CC[C@@H](O)[C@@H]4[C@H](CO)CC5)c3)CC[C@H](O)[C@H]12	242701662	WIRNWOQFWZZVOG-DFJNCNLSSA-N	478.630	0.369	5	50	JCBA	in-vitro
CN(CCO)S(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)N(C)CCO)ccc12	2843454	ZJQUDWDDZQAYJT-UHFFFAOYSA-N	470.525	0.172	5	50	JCBA	
O=c1oc2cc(S(=O)(=O)NCCCO)ccc2c2ccc(S(=O)(=O)NCCCO)cc12	2716155	YBLKQARZKRCPJP-UHFFFAOYSA-N	470.525	0.268	5	50	JCBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	245325126	CNKARZOIRSPSBG-HXHYMRLSSA-N	479.449	0.794	5	50	JCBA	
Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)n1C	12427680	HKBLGGKTWFYCOT-UHFFFAOYSA-N	497.501	0.687	5	50	JCBA	
COCCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc21	2508786	FXTVUEXHLQBUCI-UHFFFAOYSA-N	454.531	0.536	5	50	JCBA	
COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCN2CCOCC2)c1=N	2508762	HYMIGDLPYMWLEK-UHFFFAOYSA-N	454.531	0.536	5	50	JCBA	
COCC1(NC(=O)CN(C)S(=O)(=O)N(C)C)CCN(C(=O)c2csc([N+](=O)[O-])c2)CC1	1875321993	DZBIQALQVCVRCR-UHFFFAOYSA-N	477.565	0.132	5	50	JCBA	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccccc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	5723741	PICHCZWYQUPKKA-CQSZACIVSA-N	483.349	0.773	5	50	JCBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	245247954	ZOYXZFQMZCDRLT-PLKIMXQSSA-N	465.422	0.404	5	50	JCBA	
COc1cc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]	245329508	ZVKGSRZKGQUDRS-MTILVRDISA-N	479.449	0.712	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H]1OC(C)=O	245266972	KWXPLJIDJJVJDZ-XQPJFTJZSA-N	496.425	0.408	5	50	JCBA	
O=C(CCc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253616796	UZMKMTNQYIJXTD-RQUKQETFSA-N	465.411	0.000	5	50	JCBA	in-vitro
CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)N)C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	256006205	VEDBEYLQKXTZOG-VLXAULBPSA-N	450.496	0.031	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	239412589	SXIYJUPHOFISBV-RVDAZCDBSA-N	496.425	0.408	5	50	JCBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	245245137	ABXKHLXFUDCSFK-YQXROLDKSA-N	465.422	0.404	5	50	JCBA	
CN(C)c1ccc(-c2cn(C[C@]3(O)CCN(C(=O)Cc4nn(C)cc4[N+](=O)[O-])C3)nn2)cc1	1875360842	KECYRTDXANSGSJ-NRFANRHFSA-N	454.491	0.859	5	50	JCBA	
N=c1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1	13464932	ZEKGNMABFCRSJL-KRWDZBQOSA-N	466.542	0.760	5	50	JCBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4nn(C)cc4[N+](=O)[O-])[C@H]3SC2)s1	8455631	MMKOZVUKXAPEPM-QMTHXVAHSA-N	497.540	0.633	5	50	JCBA	
N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1	15228452	AHDZUFCQSLLSDO-UHFFFAOYSA-N	459.510	0.634	5	50	JCBA	
CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)N)C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	256006206	VEDBEYLQKXTZOG-VPWBDBDCSA-N	450.496	0.031	5	50	JCBA	
CN(C)c1ccc(-c2cn(C[C@@]3(O)CCN(C(=O)Cc4nn(C)cc4[N+](=O)[O-])C3)nn2)cc1	1875360844	KECYRTDXANSGSJ-OAQYLSRUSA-N	454.491	0.859	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101664884	SXIYJUPHOFISBV-KKKDIUQISA-N	496.425	0.408	5	50	JCBA	
COc1cc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]	245329505	ZVKGSRZKGQUDRS-DUZUVYIMSA-N	479.449	0.712	5	50	JCBA	
O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1ccc(S(=O)(=O)N2CCOCC2)cc1	2862783	BAUITHOZTQDEOF-UHFFFAOYSA-N	489.462	0.955	5	50	JCBA	
COC(=O)[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	44963990	CTOASCJVNQFYNH-YTGMWSOZSA-N	455.372	0.667	5	50	JCBA	in-vitro
CC(=O)N[C@@H]1[C@H](Oc2cccc([N+](=O)[O-])c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	245225728	ILEVPXNXDNEOOE-USYVTKNRSA-N	468.415	0.630	5	50	JCBA	
OC[C@@H]1CC[N@@+]2(CCOc3cccc(OCC[N@@+]45CC[C@H](O)[C@@H]4[C@H](CO)CC5)c3)CC[C@H](O)[C@H]12	242701664	WIRNWOQFWZZVOG-UCVMGTLGSA-N	478.630	0.369	5	50	JCBA	in-vitro
CCn1cc(S(=O)(=O)N2CCN(C(=O)CCn3cc(Cl)c([N+](=O)[O-])n3)CC2)c(C)n1	2731625	HSBBJXFBEUTOEL-UHFFFAOYSA-N	459.916	0.893	5	50	JCBA	
O=C(O)CCC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	5273775	CFYIUBWVKZQDOG-GOSISDBHSA-N	499.480	0.358	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	245266968	KWXPLJIDJJVJDZ-MERXZDIISA-N	496.425	0.408	5	50	JCBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4nn(C)cc4[N+](=O)[O-])[C@@H]3SC2)s1	8455632	MMKOZVUKXAPEPM-YGRLFVJLSA-N	497.540	0.633	5	50	JCBA	
CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(S(=O)(=O)c4ccccc4)C[C@H]32)C1=O	230058369	DKVLWVIIFPKOMX-AVRDEDQJSA-N	499.505	0.725	5	50	JCBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@H]4CCCO4)c(=N)n(CCN4CCOCC4)c3nc12	13153762	ASTLCPKKUHKBTC-QGZVFWFLSA-N	466.542	0.678	5	50	JCBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)[C@H]2SC1	20602387	IFTMPLRCPXJLFF-CXAGYDPISA-N	467.460	0.100	5	50	JCBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4nn(C)cc4[N+](=O)[O-])[C@@H]3SC2)s1	8455634	MMKOZVUKXAPEPM-HZMBPMFUSA-N	497.540	0.633	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H]1OC(C)=O	245266970	KWXPLJIDJJVJDZ-RVDAZCDBSA-N	496.425	0.408	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)OC(C)=O	257347759	TTWMGMQOXJAIJQ-HVTWWXFQSA-N	485.398	0.377	5	50	JCBA	
O=C(NCCN1CCOCC1)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O	2049513530	QVCVYSJIMRVSNE-IBGZPJMESA-N	468.466	0.956	5	50	JCBA	
CCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	1832209	BOYJURIVTWLJIU-OAHLLOKOSA-N	475.506	0.525	5	50	JCBA	
CC(=O)N[C@@H]1[C@H](Oc2cccc([N+](=O)[O-])c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	245225725	ILEVPXNXDNEOOE-JAZQRGJZSA-N	468.415	0.630	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H]1OC(C)=O	110545890	KWXPLJIDJJVJDZ-KKKDIUQISA-N	496.425	0.408	5	50	JCBA	
COc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1	19831125	IFHHEATXXCEHNT-UHFFFAOYSA-N	491.526	0.665	5	50	JCBA	
COc1ccc(Cn2cnc(Sc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n2)cc1[N+](=O)[O-]	2996345	SNUOIERUYYRSFI-UHFFFAOYSA-N	458.460	0.679	5	50	JCBA	
Cc1nn(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c(C)c1[N+](=O)[O-]	2733001	SJTYTWSQVKBHSH-HNNXBMFYSA-N	453.525	0.667	5	50	JCBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	245325128	CNKARZOIRSPSBG-ZRBVKBSGSA-N	479.449	0.794	5	50	JCBA	
CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	256006204	VEDBEYLQKXTZOG-JFILPPLUSA-N	450.496	0.031	5	50	JCBA	
Cc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1	19832252	XOLGUCQZGOQDAK-UHFFFAOYSA-N	475.527	0.964	5	50	JCBA	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc5[nH]c(=O)oc5c4)CC3)cc21	8741264	NOVLFKJZUQQYJY-UHFFFAOYSA-N	488.482	0.731	5	50	JCBA	
N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1	16732305	ULPHFNVFGLADDT-INIZCTEOSA-N	452.515	0.370	5	50	JCBA	
CC(=O)N[C@@H]1[C@H](Oc2cccc([N+](=O)[O-])c2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	245225726	ILEVPXNXDNEOOE-LCWAXJCOSA-N	468.415	0.630	5	50	JCBA	
COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCN2CCOCC2)c1=N	2508765	OGBJIMXBNAITIM-UHFFFAOYSA-N	454.531	0.617	5	50	JCBA	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1cccc(O)c1)c1nc2ccc([N+](=O)[O-])cc2nc1O	100721814	BZLZZZMXJJVYMM-CQSZACIVSA-N	454.351	0.983	5	50	JCBA	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2[N+](=O)[O-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	110339661	HANQNSOXWBEEGZ-UJMXGEILSA-N	468.415	0.630	5	50	JCBA	
COC(=O)[C@@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2nc1O	5316813	HBNWMTVLKNEHSB-CQSZACIVSA-N	453.367	0.807	5	50	JCBA	
N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1C[C@H]1CCCO1	9472430	ULPHFNVFGLADDT-MRXNPFEDSA-N	452.515	0.370	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(O)OC(C)=O	19911818	TTWMGMQOXJAIJQ-KNJMJIDISA-N	485.398	0.377	5	50	JCBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)[C@@H]2SC1	20602386	IFTMPLRCPXJLFF-DYVFJYSZSA-N	467.460	0.100	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	36416708	SXIYJUPHOFISBV-XQPJFTJZSA-N	496.425	0.408	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(O)OC(C)=O	257347760	TTWMGMQOXJAIJQ-MDMHHNQBSA-N	485.398	0.377	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	239302844	FQJAXXBHDQKZHK-MERXZDIISA-N	496.425	0.408	5	50	JCBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	245245135	ABXKHLXFUDCSFK-PLKIMXQSSA-N	465.422	0.404	5	50	JCBA	
N=c1c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1	13464935	ZEKGNMABFCRSJL-QGZVFWFLSA-N	466.542	0.760	5	50	JCBA	
COC(=O)[C@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2nc1O	5316810	HBNWMTVLKNEHSB-AWEZNQCLSA-N	453.367	0.807	5	50	JCBA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4nn(C)cc4[N+](=O)[O-])[C@H]3SC2)s1	8455633	MMKOZVUKXAPEPM-IINYFYTJSA-N	497.540	0.633	5	50	JCBA	
Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(Cc4cccnc4)c3nc12	8659819	SUJXYFPBVPQZKX-UHFFFAOYSA-N	473.537	0.942	5	50	JCBA	
O=c1oc2cc(S(=O)(=O)N3CCOCC3)ccc2c2ccc(S(=O)(=O)N3CCOCC3)cc12	1127522	RDDBEEHJIJJNSB-UHFFFAOYSA-N	494.547	0.988	5	50	JCBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4CCCO4)c(=N)n(CCN4CCOCC4)c3nc12	8680875	ASTLCPKKUHKBTC-KRWDZBQOSA-N	466.542	0.678	5	50	JCBA	
COC(=O)[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2C=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	1857790319	LPLDMUGULFEJJK-KLBVCGFUSA-N	483.382	0.479	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101664504	FQJAXXBHDQKZHK-KKKDIUQISA-N	496.425	0.408	5	50	JCBA	
NCCCC(=O)N1CCc2c(OC(COP(=O)(O)O)COP(=O)(O)O)ccc([N+](=O)[O-])c21	34809184	QLCHBTSDKGMLRN-UHFFFAOYSA-N	499.306	0.189	5	50	JCBA	in-vitro
O=C(NCCN1CCOCC1)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O	2084292151	QVCVYSJIMRVSNE-LJQANCHMSA-N	468.466	0.956	5	50	JCBA	
COc1cc(C(=O)NCCNC(=O)c2nc(Cn3nc([N+](=O)[O-])cc3C)no2)cc(OC)c1OC	12446637	JTGDTLGQSIDUIK-UHFFFAOYSA-N	489.445	0.717	5	50	JCBA	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	13523009	IFAOJWCXOQHSQT-LXIYXOSZSA-N	479.490	0.548	5	50	JCBA	
CCN(CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc([N+](=O)[O-])cc1	1832208	BOYJURIVTWLJIU-HNNXBMFYSA-N	475.506	0.525	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	239302846	FQJAXXBHDQKZHK-XQPJFTJZSA-N	496.425	0.408	5	50	JCBA	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34	36378703	UDWUZPSSUIWBKB-LAPUEANGSA-N	462.363	0.031	5	50	JCBA	biogenic
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	245247562	WCIAQCABXJTKLA-HXHYMRLSSA-N	479.449	0.794	5	50	JCBA	
Cc1nn(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)c(C)c1[N+](=O)[O-]	2733002	SJTYTWSQVKBHSH-OAHLLOKOSA-N	453.525	0.667	5	50	JCBA	
COc1cc(C(=O)NCCNC(=O)c2nc(Cn3cc([N+](=O)[O-])cn3)no2)cc(OC)c1OC	12418549	CDIIZLAHOUFFOB-UHFFFAOYSA-N	475.418	0.408	5	50	JCBA	
O=[N+]([O-])C(F)(F)COc1nc(OCC(F)(F)[N+](=O)[O-])nc(OCC(F)(F)[N+](=O)[O-])n1	100335555	MWKSHEAEQMBKAX-UHFFFAOYSA-N	456.168	0.617	5	50	JCBA	
CNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NC)cc1[N+](=O)[O-])C2=O	8398164	KHQCURHYYGWYKC-UHFFFAOYSA-N	456.414	0.531	5	50	JCBA	
COC(=O)c1cc(=NC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[nH]n1C	2325776644	FVUJRQLDOSKDKO-UHFFFAOYSA-N	452.449	0.075	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)[C@H]1OC(C)=O	239302845	FQJAXXBHDQKZHK-RVDAZCDBSA-N	496.425	0.408	5	50	JCBA	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	245247563	WCIAQCABXJTKLA-ZRBVKBSGSA-N	479.449	0.794	5	50	JCBA	
CC(=O)N[C@@H]1[C@H](Oc2cccc([N+](=O)[O-])c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	245225727	ILEVPXNXDNEOOE-UJMXGEILSA-N	468.415	0.630	5	50	JCBA	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)OC(C)=O	100820152	TTWMGMQOXJAIJQ-WPVAHCMFSA-N	485.398	0.377	5	50	JCBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)[C@H]2SC1	20602385	IFTMPLRCPXJLFF-SUMWQHHRSA-N	467.460	0.100	5	50	JCBA	
O=[N+]([O-])c1c(N2CCOCC2)c([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1N1CCOCC1	100494882	LACRAAWTRUGMNJ-UHFFFAOYSA-N	468.423	0.921	5	50	JCBA