smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc2c(=O)c3c(O)cccc3oc2c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O	2356656894	NNTHHDSNAVXJNF-DDIFRDQCSA-N	436.369	-0.455	5	1	IBBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34	2356391236	UBPSYRXQYLMDPP-ZXJFGCAESA-N	448.336	-0.272	5	1	IBBF	
COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4O[C@H](O)[C@@H](O)[C@@H]4O)cc4c(=O)oc1c2c34	2356511732	NKEMTKOCZMOURK-OGCKGYDTSA-N	434.309	-0.315	5	1	IBBF	
Nc1nc(NCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49015577	JALHAFZYKRYDHD-GDLHICMESA-N	431.409	-0.417	5	1	IBBF	
O=[N+]([O-])c1ccc(O[P@@](=O)(O)OC[C@H]2O[C@H](CP(=O)(O)O)[C@@H](O)[C@@H]2O)cc1	31870714	HAIGZAAUBRPVMH-DDHJBXDOSA-N	429.211	-0.243	5	1	IBBF	
O=[N+]([O-])c1ccc(O[P@](=O)(O)OC[C@@H]2O[C@H](CP(=O)(O)O)[C@@H](O)[C@@H]2O)cc1	254113585	HAIGZAAUBRPVMH-IRCOFANPSA-N	429.211	-0.243	5	1	IBBF	
Cc1cc2nc3c(=O)nc(O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H]3CO[P@](=O)(O)O3)c2cc1C	13513828	CVZKYDYRJQYYDJ-MBNYWOFBSA-N	438.333	-0.149	5	1	IBBF	in-vitro
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(N)c(N)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274295	IMXOIUHMLAXGKM-RNGZQALNSA-N	449.424	-0.663	5	1	IBBF	
COc1cc(O)c2c(=O)c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3oc2c1	238743260	VIUYJOIABSSSIN-DIKOWXHZSA-N	436.369	-0.455	5	1	IBBF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1	36350084	FBADGFAFBYNXNM-RWMBFGLXSA-N	429.278	-0.131	5	1	IBBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccnc(O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275178	YBJPUGCKOIVYJN-JEJJNBGPSA-N	436.381	-0.726	5	1	IBBF	
COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)ccc3oc2c1	2356486497	VIUYJOIABSSSIN-DCEKBZQVSA-N	436.369	-0.455	5	1	IBBF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(O)ccc(O)c3oc2c1	2356527328	CYNUMZCJGCZYTD-LLFHTYRQSA-N	436.369	-0.455	5	1	IBBF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(=N)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)[C@H](O)[C@@H]1O	137796572	GSAKMKLTYAVZPB-QCUYGVNKSA-N	443.420	-0.576	5	1	IBBF	
Cc1cc(O)nc2c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(cc12)c(C)cc(=O)n3C	2356553344	WZSDZTIYWMMDGG-AATFPLFQSA-N	432.429	-0.412	5	1	IBBF	
COc1c(O)cc2c(=O)oc3c(O)c(O[C@H]4OC[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34	85504573	VAXNJGHUQUHOGC-RNXJEDPASA-N	448.336	-0.272	5	1	IBBF	biogenic,in-vitro
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	5763054	OZUURPZOWPXHGE-PBOSXPJTSA-N	429.338	-0.098	5	1	IBBF	
CC(=O)O[C@@]1(C)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC(=O)[C@](O)([C@H](C)O)C[C@@H]1C)[C@]23O	238736833	IJISXKWNIYBNJC-HOSKMTKZSA-N	442.485	-0.606	5	1	IBBF	
CNC(=O)[C@H]1O[C@H](n2cnc3c(NCc4cccc([N+](=O)[O-])c4)ncnc32)[C@H](O)[C@@H]1O	49018932	VEZWNXIFXWOTKK-AHXJXLJNSA-N	429.393	-0.288	5	1	IBBF	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H]3CO[P@](=O)(O)O3)c2cc1C	14687014	CVZKYDYRJQYYDJ-OBJOEFQTSA-N	438.333	-0.561	5	1	IBBF	biogenic
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1	169713197	FBADGFAFBYNXNM-JHJVBQTASA-N	429.278	-0.131	5	1	IBBF	
N[C@@H](CNC(=O)[C@@H](O)CNC(=O)[C@H](N)Cc1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1	72113838	KLDBPRMCEJJKCB-XWSJACJDSA-N	445.476	-0.881	5	1	IBBF	
COc1ccc(O)c2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c12	238742190	GVVHYWKMQBCSEY-DIKOWXHZSA-N	436.369	-0.455	5	1	IBBF	
CN(C)[N+](=O)NOc1cc(O[N+](=O)NN2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]	377829958	OJPLLIBJJSRKGW-VIFPVBQESA-N	432.350	-0.494	5	1	IBBF	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(=N)n(Cc4ccccc4[N+](=O)[O-])cnc32)[C@@H](O)[C@@H]1O	169727035	UGTFCKYSHXGKQU-XTDOFWJNSA-N	443.420	-0.576	5	1	IBBF	
COc1ccc(O)c2oc3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c(=O)c12	2356439179	GVVHYWKMQBCSEY-DCEKBZQVSA-N	436.369	-0.455	5	1	IBBF	
CN(CCO)[N+](=O)NOc1cc(N2CCN(CC(=O)O)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]	377845786	ZWARXNGWLRHCTF-UHFFFAOYSA-O	444.381	-0.874	5	1	IBBF	
CN(C)[N+](=O)NOc1cc(ON[N+](=O)N2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]	377811658	SYVICWLVQJFHAB-SECBINFHSA-N	432.350	-0.494	5	1	IBBF	
COc1ccc2c3ccnc4cc(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(=O)n(c2c1)c43	2356405929	IPNOKOAJIPDDJY-FSZSSBBTSA-N	428.397	-0.374	5	1	IBBF	
Cc1cnc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1	587273526	DGAHKVQXWZWQJI-PYOGLGTISA-N	434.409	-0.124	5	1	IBBF	
COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c3c(O)cc(O)cc3oc12	238737043	MHTMBLWBVPWJQA-DIKOWXHZSA-N	436.369	-0.455	5	1	IBBF	
COc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(O)cc(O)cc3oc12	2356596484	MHTMBLWBVPWJQA-DCEKBZQVSA-N	436.369	-0.455	5	1	IBBF	
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(O)ccc(O)c3oc2c1	2356527327	CYNUMZCJGCZYTD-DCEKBZQVSA-N	436.369	-0.455	5	1	IBBF	
O=[N+]([O-])c1cccc2c1CN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2	13493407	HBCQJURRMVTBCJ-NVQRDWNXSA-N	428.405	-0.091	5	1	IBBF	
COc1cc(O)c2c(=O)c3c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)ccc3oc2c1	2356486498	VIUYJOIABSSSIN-LLFHTYRQSA-N	436.369	-0.455	5	1	IBBF	
Nc1nc(NCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49021020	MNTYQWINKSBYKY-LSCFUAHRSA-N	431.409	-0.417	5	1	IBBF	
N[C@@H](CNC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1	72114105	PMHUDQFQCOGSDH-XWSJACJDSA-N	445.476	-0.881	5	1	IBBF	
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc([N+](=O)[O-])c4)ncnc32)[C@H](O)[C@@H]1O	12405561	VEZWNXIFXWOTKK-MOROJQBDSA-N	429.393	-0.288	5	1	IBBF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)[n+](Cc4ccc([N+](=O)[O-])cc4)cnc32)[C@H](O)[C@@H]1O	12405556	GSAKMKLTYAVZPB-QCUYGVNKSA-O	444.428	-0.987	5	1	IBBF	
O=[N+]([O-])c1cccc2c1CN(c1ncnc3c1ncn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2	49019563	HBCQJURRMVTBCJ-ZIGSKRJUSA-N	428.405	-0.091	5	1	IBBF	
COc1ccc2c3ccnc4cc(O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(=O)n(c2c1)c43	2356405930	IPNOKOAJIPDDJY-RMMBEPAUSA-N	428.397	-0.374	5	1	IBBF	
CN(C)[N+](=O)NOc1cc(ON[N+](=O)N2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]	377811659	SYVICWLVQJFHAB-VIFPVBQESA-N	432.350	-0.494	5	1	IBBF	
O=C1N=c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2=C1NNc1ccccc1[N+](=O)[O-]	200775428	STYYWBPVRHICFN-LBPRGKRZSA-N	445.457	-0.063	5	1	IBBF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1	169319327	FBADGFAFBYNXNM-YNEHKIRRSA-N	429.278	-0.131	5	1	IBBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274340	JHXVHNOBPPFVDA-JEJJNBGPSA-N	438.372	-0.293	5	1	IBBF	
CC(=O)O[C@@]1(C)C(=O)OCC2=CC[N+]3(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)O)C[C@H]1C)[C@]23O	238747290	IJISXKWNIYBNJC-PVCNSECGSA-N	442.485	-0.606	5	1	IBBF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)[n+](Cc4ccccc4[N+](=O)[O-])cnc32)[C@H](O)[C@@H]1O	12405557	UGTFCKYSHXGKQU-QCUYGVNKSA-O	444.428	-0.987	5	1	IBBF	
O=[N+]([O-])c1ccc(O[P@@](=O)(O)OC[C@H]2O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1	31870713	HAIGZAAUBRPVMH-WISYIIOYSA-N	429.211	-0.243	5	1	IBBF	
O=[N+]([O-])c1ccc(O[P@@](=O)(O)OC[C@H]2O[C@H](CP(=O)(O)O)[C@H](O)[C@@H]2O)cc1	31870712	HAIGZAAUBRPVMH-KKOKHZNYSA-N	429.211	-0.243	5	1	IBBF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(=N)n(Cc4ccccc4[N+](=O)[O-])cnc32)[C@@H](O)[C@@H]1O	169727036	UGTFCKYSHXGKQU-XMDUPGNXSA-N	443.420	-0.576	5	1	IBBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(O)cc4c(=O)oc1c2c34	2356391233	UBPSYRXQYLMDPP-LNEOLORXSA-N	448.336	-0.272	5	1	IBBF	
NC[C@H](O)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1	72114896	UPHDDZFTIUFUGF-RDGPPVDQSA-N	445.476	-0.881	5	1	IBBF	
COc1cc(O)c2c(=O)c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1	238772656	XMVBNLMKPMPWAX-DPZUNCSASA-N	436.369	-0.455	5	1	IBBF	
COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4O[C@H](O)[C@H](O)[C@@H]4O)cc4c(=O)oc1c2c34	2356511733	NKEMTKOCZMOURK-XRHVCCBISA-N	434.309	-0.315	5	1	IBBF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O	33816508	FFVYTBBWRRJRGN-BFHYXJOUSA-N	426.407	-0.620	5	1	IBBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(CO)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273512	DENZNQGFKURGFK-YUAHOQAQSA-N	449.420	-0.335	5	1	IBBF	
Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	40977526	LOQGFKUJMBBAGB-PTNZTPPNSA-N	439.446	-0.003	5	1	IBBF	
C[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n([C@H](C)Cn4ncnn4)cnc3cc2c1=O	73165472	FUFXHFSJGKMPTG-VXGBXAGGSA-N	434.424	-0.398	5	1	IBBF	
C[C@H](Cn1nccn1)n1nnc2cc3c(=O)n([C@H](C)Cn4nccn4)nnc3cc2c1=O	59186014	VUAIWGPLGGLBMM-VXGBXAGGSA-N	434.424	-0.398	5	1	IBBF	
O=[N+]([O-])c1cccc2c1CCN(c1ncnc3c1ncn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2	49785324	SLWIRDHICFNEFZ-ZIGSKRJUSA-N	428.405	-0.091	5	1	IBBF	
COc1cc2c(=O)c3c(O)cc(O)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c3oc2cc1O	95911738	HSTHXNBLPLPLCE-WDLKPDHMSA-N	436.369	-0.414	5	1	IBBF	biogenic,in-vitro
O=[N+]([O-])c1ccc2c(c1)CCN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2	13493405	JXRPMAAEQJTULQ-NVQRDWNXSA-N	428.405	-0.091	5	1	IBBF	
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(=N)n(Cc4ccccc4[N+](=O)[O-])cnc32)[C@@H](O)[C@@H]1O	169727037	UGTFCKYSHXGKQU-ZTENYAIWSA-N	443.420	-0.576	5	1	IBBF	
COc1ccc2oc3cc(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3c(=O)c2c1O	238747428	GWZCBLCMVMVODV-UDADTEAWSA-N	436.369	-0.455	5	1	IBBF	
COc1ccc(O)c2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c(=O)c12	2356439180	GVVHYWKMQBCSEY-LLFHTYRQSA-N	436.369	-0.455	5	1	IBBF	
Cc1nccc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc12	587273508	DCSGNIVDLUDZCN-RNGZQALNSA-N	434.409	-0.124	5	1	IBBF	
Cc1cncc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12	587273496	CIGPEZBZZXKTQM-RNGZQALNSA-N	434.409	-0.124	5	1	IBBF	
COc1cc2c(=O)c3c(O)c([C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3oc2cc1O	238740475	INBSFHNHCNZEOY-FWVWYFKPSA-N	436.369	-0.414	5	1	IBBF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(=N)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)[C@@H](O)[C@@H]1O	169727042	GSAKMKLTYAVZPB-XLPNERPQSA-N	443.420	-0.576	5	1	IBBF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)[n+](Cc4ccccc4[N+](=O)[O-])cnc32)[C@H](O)[C@@H]1O	49785261	UGTFCKYSHXGKQU-YGTYGHESSA-O	444.428	-0.987	5	1	IBBF	
Cc1cc(=O)[nH]c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(cc12)c(C)cc(=O)n3C	238750930	WZSDZTIYWMMDGG-VIVOITHDSA-N	432.429	-0.824	5	1	IBBF	
Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O	29124339	OCDMDLNXVAWDRV-WRSRJMLGSA-N	441.418	-0.019	5	1	IBBF	
Cc1ccnc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc12	587275125	VUYWMDJXOBNGHT-PYOGLGTISA-N	434.409	-0.124	5	1	IBBF	
O=[N+]([O-])c1ccc(O[P@@](=O)(O)OC[C@H]2O[C@H](CP(=O)(O)O)[C@H](O)[C@H]2O)cc1	31870711	HAIGZAAUBRPVMH-WYUUTHIRSA-N	429.211	-0.243	5	1	IBBF	
COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34	238731350	GWJMZVLEUREWIV-UZFNPJHWSA-N	448.336	-0.272	5	1	IBBF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(=N)n(Cc4ccccc4[N+](=O)[O-])cnc32)[C@H](O)[C@@H]1O	137038522	UGTFCKYSHXGKQU-QCUYGVNKSA-N	443.420	-0.576	5	1	IBBF	
COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c3c(O)ccc(O)c3oc2c1	238757595	CYNUMZCJGCZYTD-DPZUNCSASA-N	436.369	-0.455	5	1	IBBF	
COc1ccc2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2c1O	238732659	GWZCBLCMVMVODV-BNCZOOBYSA-N	436.369	-0.455	5	1	IBBF	
COc1ccc2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c(=O)c2c1O	2356518912	GWZCBLCMVMVODV-IBDKLTRZSA-N	436.369	-0.455	5	1	IBBF	
COc1cc(O)c2c(=O)c3c(O)ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3oc2c1	2356653995	TYODMTITEULVMF-LLFHTYRQSA-N	436.369	-0.455	5	1	IBBF	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(=N)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)[C@@H](O)[C@@H]1O	169727039	GSAKMKLTYAVZPB-XTDOFWJNSA-N	443.420	-0.576	5	1	IBBF	
COc1ccc2oc3cc(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c(=O)c2c1O	2356518911	GWZCBLCMVMVODV-ABXAIBCLSA-N	436.369	-0.455	5	1	IBBF	
COc1ccc(O)c2c(=O)c3c(O)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3oc12	238762699	SWUXNFCAMIEBML-DZUHBENNSA-N	436.369	-0.455	5	1	IBBF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)Cn1ccnc1[N+](=O)[O-]	27431141	BAGHCOOAQVJQFN-HUBLWGQQSA-N	439.498	-0.251	5	1	IBBF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1	36350081	FBADGFAFBYNXNM-AVGNSLFASA-N	429.278	-0.131	5	1	IBBF	
COc1ccc2c3ccnc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(=O)n(c2c1)c43	238787081	IPNOKOAJIPDDJY-PEVLUNPASA-N	428.397	-0.374	5	1	IBBF	
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(=N)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)[C@@H](O)[C@@H]1O	169727041	GSAKMKLTYAVZPB-ZTENYAIWSA-N	443.420	-0.576	5	1	IBBF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1	36350088	FBADGFAFBYNXNM-FRRDWIJNSA-N	429.278	-0.131	5	1	IBBF	
Cc1cc(O)nc2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3c(cc12)c(C)cc(=O)n3C	2356553345	WZSDZTIYWMMDGG-QJVNPNEYSA-N	432.429	-0.412	5	1	IBBF	
COCCOCC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	377803823	DNENMBCHRPXIFK-UHFFFAOYSA-N	429.366	-0.198	5	1	IBBF	
Nc1nc(NCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	13834819	JALHAFZYKRYDHD-LSCFUAHRSA-N	431.409	-0.417	5	1	IBBF	
COc1cc([N+](=O)[O-])cc(C(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)c1OC	28477275	JPVSAVHKJKLXGZ-UHFFFAOYSA-N	444.226	-0.267	5	1	IBBF	
Nc1nc(NCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49021017	MNTYQWINKSBYKY-GDLHICMESA-N	431.409	-0.417	5	1	IBBF	
COc1cc2c(=O)c3c(O)cccc3oc2c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O	2356656895	NNTHHDSNAVXJNF-NUKWNASHSA-N	436.369	-0.455	5	1	IBBF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1	169713198	FBADGFAFBYNXNM-XQQFMLRXSA-N	429.278	-0.131	5	1	IBBF	
N[C@H]1C[C@@H](N)CN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3C[C@@H](N)C[C@@H](N)C3)n2)C1	38320430	PYUHVUSBZOMJPW-KPWCQOOUSA-N	443.516	-0.747	5	1	IBBF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)[n+](Cc4ccc([N+](=O)[O-])cc4)cnc32)[C@H](O)[C@@H]1O	49014669	GSAKMKLTYAVZPB-YGTYGHESSA-O	444.428	-0.987	5	1	IBBF	
Cc1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2n1	587274743	LCMYCWVQUIPHBX-PYOGLGTISA-N	434.409	-0.124	5	1	IBBF	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(=N)n(Cc4ccccc4[N+](=O)[O-])cnc32)[C@@H](O)[C@@H]1O	169727038	UGTFCKYSHXGKQU-XLPNERPQSA-N	443.420	-0.576	5	1	IBBF	
COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4O[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34	85504578	NKEMTKOCZMOURK-DPUOIFSFSA-N	434.309	-0.315	5	1	IBBF	biogenic,in-vitro
O=[N+]([O-])c1ccc(O[P@](=O)(O)OC[C@@H]2O[C@H](CP(=O)(O)O)[C@H](O)[C@@H]2O)cc1	254113586	HAIGZAAUBRPVMH-QCNOEVLYSA-N	429.211	-0.243	5	1	IBBF	
COc1ccc(O)c2c(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3oc12	2356423265	SWUXNFCAMIEBML-LLFHTYRQSA-N	436.369	-0.455	5	1	IBBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275079	SNHORUIXKNSHFS-RNGZQALNSA-N	435.393	-0.121	5	1	IBBF	
COc1ccc(O)c2c(=O)c3c(O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3oc12	2356423264	SWUXNFCAMIEBML-DCEKBZQVSA-N	436.369	-0.455	5	1	IBBF	
Cc1cc2nc3c(O)nc(=O)[nH]c3[n+](C[C@H](O)[C@H](O)[C@H]3CO[P@](=O)(O)O3)c2cc1C	535379321	SMKHGBWIQRWNLE-SCRDCRAPSA-O	439.341	-0.681	5	1	IBBF	in-vitro
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1	36350086	FBADGFAFBYNXNM-AGIUHOORSA-N	429.278	-0.131	5	1	IBBF	
COc1cc(O)c2c(=O)c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)ccc(O)c3oc2c1	238762516	XMVBNLMKPMPWAX-KXNMYVLKSA-N	436.369	-0.455	5	1	IBBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(N)ccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274751	LHWXBEPNWZHQCH-JEJJNBGPSA-N	435.397	-0.850	5	1	IBBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc1c2c34	2356391229	UBPSYRXQYLMDPP-CHIPCMDBSA-N	448.336	-0.272	5	1	IBBF	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O	95579247	FFVYTBBWRRJRGN-MJBXVCDLSA-N	426.407	-0.620	5	1	IBBF	
CN(C)CCNS(=O)(=O)c1ccc2c(c1)=C(NNc1ccccc1[N+](=O)[O-])C(=O)N=2	200774024	QBOBDFARSLOJJY-UHFFFAOYSA-N	432.462	-0.681	5	1	IBBF	
COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(O)cc(O)cc3oc12	2356596485	MHTMBLWBVPWJQA-LLFHTYRQSA-N	436.369	-0.455	5	1	IBBF	
COc1ccc(O)c2c(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3oc12	238778056	SWUXNFCAMIEBML-DIKOWXHZSA-N	436.369	-0.455	5	1	IBBF	
O=c1[nH]cnc2c1ncn2[C@]1(SCc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@H]1O	78938629	NVQXRTPYOZKYMZ-GDLHICMESA-N	435.418	-0.316	5	1	IBBF	in-vitro
COc1cc(O)c2c(=O)c3c(O)ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3oc2c1	238747027	TYODMTITEULVMF-DZUHBENNSA-N	436.369	-0.455	5	1	IBBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274904	OZOCRZFELVDNAU-RNGZQALNSA-N	435.393	-0.121	5	1	IBBF	
COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3oc2c1	238731569	VIUYJOIABSSSIN-DPZUNCSASA-N	436.369	-0.455	5	1	IBBF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(=N)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)[C@@H](O)[C@@H]1O	169727040	GSAKMKLTYAVZPB-XMDUPGNXSA-N	443.420	-0.576	5	1	IBBF	
COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4O[C@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34	33830866	NKEMTKOCZMOURK-QLMQOPPUSA-N	434.309	-0.315	5	1	IBBF	biogenic
O=[N+]([O-])c1ccc(O[P@](=O)(O)OC[C@@H]2O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1	254113591	HAIGZAAUBRPVMH-WHOHXGKFSA-N	429.211	-0.243	5	1	IBBF	
COc1cc(O)c2c(=O)c3c(O)ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3oc2c1	2356653994	TYODMTITEULVMF-DCEKBZQVSA-N	436.369	-0.455	5	1	IBBF	
COc1cc2c(=O)c3c(O)cc(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3oc2cc1O	238759468	HSTHXNBLPLPLCE-IFPLRMGXSA-N	436.369	-0.414	5	1	IBBF	
COc1cc2c(=O)c3c(O)cccc3oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	35951957	NNTHHDSNAVXJNF-ZWUIOIEASA-N	436.369	-0.455	5	1	IBBF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1	169713196	FBADGFAFBYNXNM-UPJWGTAASA-N	429.278	-0.131	5	1	IBBF	
O=[N+]([O-])c1ccc(O[P@](=O)(O)OC[C@@H]2O[C@H](CP(=O)(O)O)[C@H](O)[C@H]2O)cc1	254113589	HAIGZAAUBRPVMH-USZNOCQGSA-N	429.211	-0.243	5	1	IBBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34	2356391231	UBPSYRXQYLMDPP-GXWWNVCZSA-N	448.336	-0.272	5	1	IBBF	
C[C@H](Cn1ccnn1)n1nnc2cc3c(=O)n([C@H](C)Cn4ccnn4)nnc3cc2c1=O	59191111	QULAZOMMPGRLLR-VXGBXAGGSA-N	434.424	-0.398	5	1	IBBF	
CS(=O)(=O)CCN(CCS(C)(=O)=O)c1cc(C(N)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]	13761785	GCBFRJVWIVKTQT-UHFFFAOYSA-N	438.440	-0.503	5	1	IBBF	
O=C1N=c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2=C1NNc1ccccc1[N+](=O)[O-]	200775465	STYYWBPVRHICFN-GFCCVEGCSA-N	445.457	-0.063	5	1	IBBF	
Nc1c(C(=O)C[C@H](N)C(=O)O)c2nc3c(C(=O)C[C@H](N)C(=O)O)cccc3oc-2cc1=O	14769452	NUMPPXZLCVGTEA-IUCAKERBSA-N	442.384	-0.156	5	1	IBBF	biogenic
NCCCCN(CCCN)C(=O)CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	473136111	XHXFVZYUYROZST-YLJYHZDGSA-N	439.513	-0.198	5	1	IBBF	
CN(C)[N+](=O)NOc1cc(O[N+](=O)NN2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]	377829957	OJPLLIBJJSRKGW-SECBINFHSA-N	432.350	-0.494	5	1	IBBF	
O=[N+]([O-])c1ccc2c(c1)CN(c1ncnc3c1ncn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2	49017902	MMMHFPQHDWOPEL-ZIGSKRJUSA-N	428.405	-0.091	5	1	IBBF	
O=[N+]([O-])c1ccc2c(c1)CCN(c1ncnc3c1ncn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2	49785955	JXRPMAAEQJTULQ-ZIGSKRJUSA-N	428.405	-0.091	5	1	IBBF