smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c(N)c(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(=O)n(C)c1=O	9780493	XYGFILLUHLVZSZ-UHFFFAOYSA-N	447.404	-0.549	5	40	IBBB	
O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@H]1CCS(=O)(=O)C1	9510079	UFLVJGXSWYUJKX-VIFPVBQESA-N	425.375	-0.963	5	40	IBBB	
CC1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1=O	12851472	HGBQENMKTHKCJK-UHFFFAOYSA-N	439.450	-0.242	5	40	IBBB	
CC(C)NS(=O)(=O)c1ccc(NCC(=O)N[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	40122886	LATGSGPUFMRYHG-LLVKDONJSA-N	434.496	-0.003	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3ncc([N+](=O)[O-])c3C)[C@@H]2SC1	8715751	PDAGJXZOUJAMDG-WFASDCNBSA-N	439.406	-0.599	5	40	IBBB	
C[C@H](CN1CCOCC1)NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]	32935729	DAAFCCGFEJFGGP-GFCCVEGCSA-N	436.512	-0.156	5	40	IBBB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	24096944	NTFBQMXSNZIQCI-UHFFFAOYSA-N	437.478	-0.193	5	40	IBBB	
Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCO)c3nc12	101782187	AZLOFAYFNFCUFD-UHFFFAOYSA-N	426.477	-0.509	5	40	IBBB	
COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34	33830865	VAXNJGHUQUHOGC-ZDLAQBPYSA-N	448.336	-0.272	5	40	IBBB	biogenic
Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1=O	108364873	KDYNXFOYFUUNCV-JZXOWHBKSA-N	446.416	-0.543	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@@H]2SC1	13640290	UICAQVQBCBAGDS-VFZGTOFNSA-N	439.406	-0.448	5	40	IBBB	
CN1CCN(S(=O)(=O)c2ccc(N3CC[C@@H](C(CO)CO)C3)c([N+](=O)[O-])c2)CC1	72310953	CEIKWBAOTZPQLT-CQSZACIVSA-N	428.511	-0.042	5	40	IBBB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1	9512131	QLCSKGPIOKHTMP-VIFPVBQESA-N	431.427	-0.308	5	40	IBBB	
C[C@H]1C(=O)O[C@@H]2CC[N+]3(C(=O)C(F)(F)F)C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	4995148	DTXMRZDEXQCIEY-GAJARLMQSA-N	438.375	-0.578	5	40	IBBB	
CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc12	36369721	UVCZLFMXOLRPFX-KJNZLNQQSA-N	447.440	-0.781	5	40	IBBB	biogenic
CN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1	9510274	FYCPWVYGMXLVFK-LLVKDONJSA-N	434.448	-0.199	5	40	IBBB	
Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c([N+](=O)[O-])c1	9335188	PKYTVIVQORTOCK-UHFFFAOYSA-N	430.377	-0.168	5	40	IBBB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	95349819	RHDCAMJGZDDWOE-UHFFFAOYSA-N	447.539	-0.298	5	40	IBBB	
O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC(=O)CN1CCCC1=O	12948102	IXVXMRIEFWASCJ-UHFFFAOYSA-N	440.796	-0.214	5	40	IBBB	
CC(=O)OC[C@H]1O[C@@H](OCC[N+](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4721287	NDANLQWBKGUAPN-ZSXDVEMLSA-N	434.462	-0.208	5	40	IBBB	
O=C(NCc1cccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9489727	WMPPXEUIGASYCH-MRXNPFEDSA-N	449.445	-0.231	5	40	IBBB	
O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@@H]1CCS(=O)(=O)C1	3449941	ZHIIBXNVTFDECO-SNVBAGLBSA-N	439.402	-0.573	5	40	IBBB	
COC(=O)c1c([N+](=O)[O-])ncn1[C@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8651852	OZUURPZOWPXHGE-ZGFBFQLVSA-N	429.338	-0.098	5	40	IBBB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCCN[C@H]1CCS(=O)(=O)C1	32809987	UFOJENZNEKXOIL-ZDUSSCGKSA-N	448.523	-0.196	5	40	IBBB	
COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3oc2cc1O	247941417	INBSFHNHCNZEOY-ABXAIBCLSA-N	436.369	-0.414	5	40	IBBB	biogenic
COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc3oc2cc1O	247941427	INBSFHNHCNZEOY-IYUACPJDSA-N	436.369	-0.414	5	40	IBBB	biogenic
C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O	8708761	OXKDFEZGTGHWQP-QGZVFWFLSA-N	439.450	-0.534	5	40	IBBB	
COCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc21	2701724	ZNQCJEDOXCGIQF-UHFFFAOYSA-N	426.477	-0.163	5	40	IBBB	
CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc12	36369723	UVCZLFMXOLRPFX-XWDORNJCSA-N	447.440	-0.781	5	40	IBBB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)no1	408652282	CCQHIEFDVRGMJM-LLVKDONJSA-N	431.361	0.566	5	40	IBBB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)no1	408650105	ANLFIBWCSZNUHM-GFCCVEGCSA-N	431.361	0.566	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@H]2SC1	13640477	UMHBPVVXBCBDIE-SWLSCSKDSA-N	439.406	-0.599	5	40	IBBB	
O=C(NCc1ccccn1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9489726	VSLPBKNLYPSHRF-INIZCTEOSA-N	449.445	-0.231	5	40	IBBB	
COc1cc(C[N+]23CN4CN(CN(C4)C2)C3)c(OC)cc1C[N+]12CN3CN(CN(C3)C1)C2	19324185	CUNJBCQXHHDBIA-UHFFFAOYSA-N	444.584	-0.279	5	40	IBBB	
O=C(NCc1ccccn1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9489725	VSLPBKNLYPSHRF-MRXNPFEDSA-N	449.445	-0.231	5	40	IBBB	
O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@@H]1CCS(=O)(=O)C1	3428578	UFLVJGXSWYUJKX-SECBINFHSA-N	425.375	-0.963	5	40	IBBB	
COc1cc(C(C)=O)ccc1OC[C@H](O)Cn1c([N+](=O)[O-])nc2c(=O)n(C)c(=O)n(C)c21	12783788	QUFUSEIPVHXYEX-GFCCVEGCSA-N	447.404	-0.007	5	40	IBBB	
CC(=O)OC[C@@H]1O[C@@H](OCC[N+](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4721288	NDANLQWBKGUAPN-XCDZQEORSA-N	434.462	-0.208	5	40	IBBB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1	9512130	QLCSKGPIOKHTMP-SECBINFHSA-N	431.427	-0.308	5	40	IBBB	
Cc1nn(CC(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c(C)c1[N+](=O)[O-]	3443395	JKNDMXQJFZQPLQ-UHFFFAOYSA-N	436.425	-0.067	5	40	IBBB	
C[C@@H]1C(=O)O[C@@H]2CC[N+]3(C(=O)C(F)(F)F)C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	4995147	DTXMRZDEXQCIEY-JCKSVNHYSA-N	438.375	-0.578	5	40	IBBB	
O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@H]1CCS(=O)(=O)C1	9510146	ZHIIBXNVTFDECO-JTQLQIEISA-N	439.402	-0.573	5	40	IBBB	
CN(C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc12	12896393	UVCZLFMXOLRPFX-OVQGTLEDSA-N	447.440	-0.781	5	40	IBBB	
O=[N+]([O-])c1cc([N+](=O)[O-])c(N(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	408719859	GMZGGSYJAPBRGP-UHFFFAOYSA-N	436.162	-0.107	5	40	IBBB	
O=C(NCc1ccco1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600332	JAFAFXGFWXEKHT-HNNXBMFYSA-N	438.418	-0.033	5	40	IBBB	
COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3oc2cc1O	247941431	INBSFHNHCNZEOY-NVYYXGKESA-N	436.369	-0.414	5	40	IBBB	biogenic
O=C(N[C@H]1C=CS(=O)(=O)C1)c1cc(C(=O)N[C@@H]2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1	12428302	FAPQBDTZVKXGLK-BETUJISGSA-N	441.443	-0.324	5	40	IBBB	
CC(C)NS(=O)(=O)c1ccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	40122887	LATGSGPUFMRYHG-NSHDSACASA-N	434.496	-0.003	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ncc([N+](=O)[O-])c3C)[C@H]2SC1	8715749	PDAGJXZOUJAMDG-IUODEOHRSA-N	439.406	-0.599	5	40	IBBB	
CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)n1	9201502	CBCWDEYFYVTWCG-IAQYHMDHSA-N	439.406	-0.274	5	40	IBBB	
COC(=O)CNC(=O)c1c2oc3c(C(=O)NCC(=O)OC)cccc3nc-2cc(N)c1=O	4897188	ZSDDKCSPRQKQQI-UHFFFAOYSA-N	442.384	-0.319	5	40	IBBB	
O=[N+]([O-])N(CCOC(N(F)F)(N(F)F)N(F)F)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	104206866	XMTUJGQLJPLYAT-UHFFFAOYSA-N	436.138	-0.195	5	40	IBBB	
O=C(NCc1cccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9489728	WMPPXEUIGASYCH-INIZCTEOSA-N	449.445	-0.231	5	40	IBBB	
Cn1c(N)c(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c(=O)n(C)c1=O	9955343	VMIGLZZHIABDQX-UHFFFAOYSA-N	440.390	-0.982	5	40	IBBB	
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1=O	95977936	KDYNXFOYFUUNCV-RYRKJORJSA-N	446.416	-0.543	5	40	IBBB	
Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)n(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1=O	95977934	KDYNXFOYFUUNCV-BQFCYCMXSA-N	446.416	-0.543	5	40	IBBB	
CN(C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc12	102819320	UVCZLFMXOLRPFX-HRQSHJORSA-N	447.440	-0.781	5	40	IBBB	
Cc1nn(CC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1[N+](=O)[O-]	9128023	QWPNUHYCPMXRAN-UHFFFAOYSA-N	439.450	-0.042	5	40	IBBB	
CN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc12	36369724	UVCZLFMXOLRPFX-DEPWHIHDSA-N	447.440	-0.781	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3cc([N+](=O)[O-])cn3)[C@H]2SC1	8815635	FGXKCEWQLKCEEP-IUODEOHRSA-N	439.406	-0.517	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3ncc([N+](=O)[O-])c3C)[C@H]2SC1	8715748	PDAGJXZOUJAMDG-SWLSCSKDSA-N	439.406	-0.599	5	40	IBBB	
CN(C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc12	36369722	UVCZLFMXOLRPFX-SGLNWRHMSA-N	447.440	-0.781	5	40	IBBB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2C[C@H](O)COc1ccc([N+](=O)[O-])cc1	9192113	HLXACOWENFSCPF-ZDUSSCGKSA-N	445.436	-0.819	5	40	IBBB	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2S1(=O)=O	3592726	FVBMLTFPLDIRHD-SCVCMEIPSA-N	433.420	-0.930	5	40	IBBB	
Cn1c(=O)c2c(ncn2CC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)n(C)c1=O	9493866	MUTBOURMQXLAOP-UHFFFAOYSA-N	431.361	-0.048	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@@H]2SC1	13640475	UMHBPVVXBCBDIE-WFASDCNBSA-N	439.406	-0.599	5	40	IBBB	
C[C@H]1C(=O)O[C@H]2CC[N+]3(C(=O)C(F)(F)F)C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	4995151	DTXMRZDEXQCIEY-LGOLXBHASA-N	438.375	-0.578	5	40	IBBB	
COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O	247941422	INBSFHNHCNZEOY-AKMABLNSSA-N	436.369	-0.414	5	40	IBBB	biogenic
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)n3cc([N+](=O)[O-])cn3)[C@H]2SC1	8715756	AJGSPZCTZVQHKB-KNNPRRDISA-N	439.406	-0.346	5	40	IBBB	
CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)n1	9201495	CBCWDEYFYVTWCG-XHDPSFHLSA-N	439.406	-0.274	5	40	IBBB	
COc1cc(C(C)=O)ccc1OC[C@@H](O)Cn1c([N+](=O)[O-])nc2c(=O)n(C)c(=O)n(C)c21	12783783	QUFUSEIPVHXYEX-LBPRGKRZSA-N	447.404	-0.007	5	40	IBBB	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c3c(O)ccc(O)c3oc2c1	71789775	CYNUMZCJGCZYTD-DIKOWXHZSA-N	436.369	-0.455	5	40	IBBB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)no1	408650108	ANLFIBWCSZNUHM-LBPRGKRZSA-N	431.361	0.566	5	40	IBBB	
CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc12	12896414	UVCZLFMXOLRPFX-USNOLKROSA-N	447.440	-0.781	5	40	IBBB	biogenic
Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	8926255	RZSIAPIRKRKYBY-GFCCVEGCSA-N	434.409	-0.434	5	40	IBBB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCCN[C@@H]1CCS(=O)(=O)C1	32809986	UFOJENZNEKXOIL-CYBMUJFWSA-N	448.523	-0.196	5	40	IBBB	
CN(C)CCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	12080620	PWOWGDAKHLTPJK-OAHLLOKOSA-N	443.482	-0.874	5	40	IBBB	
N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1CCCO	101782609	LCHZJQKGLCRDOB-UHFFFAOYSA-N	426.477	-0.427	5	40	IBBB	
CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-]	3322856	DBEYYPVOODXDOO-UHFFFAOYSA-N	445.431	-0.033	5	40	IBBB	
CC1(C)[C@@H](C(=O)O)N2C(=O)[C@@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2S1(=O)=O	8665733	FVBMLTFPLDIRHD-CKYFFXLPSA-N	433.420	-0.930	5	40	IBBB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3nncn3C)CC2)cc1[N+](=O)[O-]	32803538	RNNWPAUEYCGRBN-UHFFFAOYSA-N	439.454	-0.052	5	40	IBBB	
COC(=O)c1c([N+](=O)[O-])ncn1[C@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8651851	OZUURPZOWPXHGE-OPQSFPLASA-N	429.338	-0.098	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)n3cc([N+](=O)[O-])cn3)[C@H]2SC1	8715757	AJGSPZCTZVQHKB-JHQDUNDWSA-N	439.406	-0.346	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3cc([N+](=O)[O-])cn3)[C@@H]2SC1	8815638	FGXKCEWQLKCEEP-WFASDCNBSA-N	439.406	-0.517	5	40	IBBB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	9192114	HLXACOWENFSCPF-CYBMUJFWSA-N	445.436	-0.819	5	40	IBBB	
COCCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C	9127742	NPWPJHOFLBFVOR-UHFFFAOYSA-N	439.410	-0.102	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3cc([N+](=O)[O-])cn3)[C@@H]2SC1	8815636	FGXKCEWQLKCEEP-DOMZBBRYSA-N	439.406	-0.517	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@H]2SC1	13640297	UICAQVQBCBAGDS-RFAUZJTJSA-N	439.406	-0.448	5	40	IBBB	
CN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1	9510275	FYCPWVYGMXLVFK-NSHDSACASA-N	434.448	-0.199	5	40	IBBB	
COc1c(O)ccc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc12	4098528	MTQVPZUZBBTLNO-HSLVGEKZSA-N	436.369	-0.414	5	40	IBBB	biogenic,in-vitro
CN(C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc12	102819318	UVCZLFMXOLRPFX-DGQTTZFYSA-N	447.440	-0.781	5	40	IBBB	
O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N[C@H]1CCS(=O)(=O)C1	15277974	CPWOPACCQRGWJB-LBPRGKRZSA-N	427.435	-0.109	5	40	IBBB	
CN1CCN(S(=O)(=O)c2ccc(N3CC[C@H](C(CO)CO)C3)c([N+](=O)[O-])c2)CC1	72310952	CEIKWBAOTZPQLT-AWEZNQCLSA-N	428.511	-0.042	5	40	IBBB	
CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)n1	9201506	CBCWDEYFYVTWCG-NHYWBVRUSA-N	439.406	-0.274	5	40	IBBB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCCCO)n2C[C@H](O)COc1ccc([N+](=O)[O-])cc1	8926254	RZSIAPIRKRKYBY-LBPRGKRZSA-N	434.409	-0.434	5	40	IBBB	
COC(=O)c1c([N+](=O)[O-])ncn1[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8651853	OZUURPZOWPXHGE-BPGGGUHBSA-N	429.338	-0.098	5	40	IBBB	
O=C(N[C@H]1C=CS(=O)(=O)C1)c1cc(C(=O)N[C@H]2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1	12428300	FAPQBDTZVKXGLK-STQMWFEESA-N	441.443	-0.324	5	40	IBBB	
C[C@@H]1C(=O)O[C@H]2CC[N+]3(C(=O)C(F)(F)F)C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	4995149	DTXMRZDEXQCIEY-YDLXIODZSA-N	438.375	-0.578	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@H]2SC1	13640292	UICAQVQBCBAGDS-BJOHPYRUSA-N	439.406	-0.448	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@H]2SC1	13640481	UMHBPVVXBCBDIE-IUODEOHRSA-N	439.406	-0.599	5	40	IBBB	
O=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc(C(=O)N[C@@H]2C=CS(=O)(=O)C2)cc([N+](=O)[O-])c1	12428303	FAPQBDTZVKXGLK-CHWSQXEVSA-N	441.443	-0.324	5	40	IBBB	
CCOC(=O)/C=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1CC(=O)N1CCOCC1	33658468	BHAZLRABWBTJGC-JASSCNTNSA-N	447.469	-0.151	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ncc([N+](=O)[O-])c3C)[C@@H]2SC1	8715752	PDAGJXZOUJAMDG-DOMZBBRYSA-N	439.406	-0.599	5	40	IBBB	
CC(=O)OC[C@H]1O[C@@H](OCC[N+](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4721284	NDANLQWBKGUAPN-HVMFNXBNSA-N	434.462	-0.208	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3cc([N+](=O)[O-])cn3)[C@H]2SC1	8815637	FGXKCEWQLKCEEP-SWLSCSKDSA-N	439.406	-0.517	5	40	IBBB	
CN1CCN(S(=O)(=O)c2ccc(N3CCN(C(=O)CO)CC3)c([N+](=O)[O-])c2)CC1	89382735	VPGAONSYVZZVSX-UHFFFAOYSA-N	427.483	-0.828	5	40	IBBB	
O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)N[C@@H]1CCS(=O)(=O)C1	15277973	CPWOPACCQRGWJB-GFCCVEGCSA-N	427.435	-0.109	5	40	IBBB	
C[C@@H](CN1CCOCC1)NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]	32935728	DAAFCCGFEJFGGP-LBPRGKRZSA-N	436.512	-0.156	5	40	IBBB	
COCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=N	2701679	GDGAUFNLBATHBI-UHFFFAOYSA-N	426.477	-0.163	5	40	IBBB	
CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)n1	9201512	CBCWDEYFYVTWCG-ABAIWWIYSA-N	439.406	-0.274	5	40	IBBB	
CC1(C)[C@@H](C(=O)O)N2C(=O)[C@@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2S1(=O)=O	8665732	FVBMLTFPLDIRHD-FOGDFJRCSA-N	433.420	-0.930	5	40	IBBB	
Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1[N+](=O)[O-]	9120695	FBLPCGVCUOOQBS-UHFFFAOYSA-N	430.377	-0.168	5	40	IBBB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)no1	408652283	CCQHIEFDVRGMJM-NSHDSACASA-N	431.361	0.566	5	40	IBBB	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2S1(=O)=O	5822380	FVBMLTFPLDIRHD-JFGNBEQYSA-N	433.420	-0.930	5	40	IBBB	
CN(C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600307	PWOWGDAKHLTPJK-HNNXBMFYSA-N	443.482	-0.874	5	40	IBBB	
COC(=O)c1c([N+](=O)[O-])ncn1[C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8651854	OZUURPZOWPXHGE-XTWPYSKKSA-N	429.338	-0.098	5	40	IBBB	
CC(=O)OC[C@@H]1O[C@@H](OCC[N+](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4721285	NDANLQWBKGUAPN-VPAKFMSCSA-N	434.462	-0.208	5	40	IBBB	
C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N2CCN(S(C)(=O)=O)CC2)C1=O	8708760	OXKDFEZGTGHWQP-KRWDZBQOSA-N	439.450	-0.534	5	40	IBBB	
O=C(NCc1ccco1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600333	JAFAFXGFWXEKHT-OAHLLOKOSA-N	438.418	-0.033	5	40	IBBB	
COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(O)ccc(O)c3oc2c1	1616123481	CYNUMZCJGCZYTD-DZUHBENNSA-N	436.369	-0.455	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@@H]2SC1	13640479	UMHBPVVXBCBDIE-DOMZBBRYSA-N	439.406	-0.599	5	40	IBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@@H]2SC1	13640295	UICAQVQBCBAGDS-PSLIRLAXSA-N	439.406	-0.448	5	40	IBBB	
O=C1CCC([N+](=O)[O-])([N+](=O)[O-])CN1CCCCN1CC([N+](=O)[O-])([N+](=O)[O-])CCC1=O	100026249	HZSWLACSLSQLNJ-UHFFFAOYSA-N	432.346	-0.489	5	40	IBBB