smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCN(CC)C[C@H](O)CN1CC[N+]2(CC1)CC[N+]1(CCN(C[C@@H](O)CN(CC)CC)CC1)CC2	8926303	OXSHNEQZRPBCFU-UIOOFZCWSA-N	484.774	-0.330	5	40	JBBB	
CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)n1	9201532	CTXRDMUXBDVZPC-HZMBPMFUSA-N	495.503	-0.521	5	40	JBBB	
CN(C(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@@H]1CCS(=O)(=O)C1	8824526	PWRZIMFQPJCIRO-LLVKDONJSA-N	453.429	-0.230	5	40	JBBB	
C[N+](C)(C)CCO[P@@](=O)(OC[C]1OC(n2ccc(=N)nc2O)=C(O)[C@@H]1O)OP(=O)(O)O	1560406212	LOXWDHCVMFMYQM-PCQWEPPDSA-O	486.311	-0.368	5	40	JBBB	
CO[P@](=O)(O[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O)O[P@](=O)(O)OCC[N+](C)(C)C	1569989206	CCEFPICGXYXVOI-UOEIAEBESA-O	489.335	-0.744	5	40	JBBB	
CCN(CC)C[C@@H](O)CN1CC[N+]2(CC1)CC[N+]1(CCN(C[C@H](O)CN(CC)CC)CC1)CC2	8926302	OXSHNEQZRPBCFU-CLJLJLNGSA-N	484.774	-0.330	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1	13640353	YQZHGXSPEMOEII-CVKUXFQVSA-N	453.433	-0.038	5	40	JBBB	
CO[P@@](=O)(O[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O)O[P@](=O)(O)OCC[N+](C)(C)C	1569989207	CCEFPICGXYXVOI-WTSWEKHASA-O	489.335	-0.744	5	40	JBBB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c([N+](=O)[O-])c1	13112768	OLAHCMQULQDIOQ-UHFFFAOYSA-N	469.476	-0.133	5	40	JBBB	
Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(C)c1=O	13097576	KEBDSNDBGMULQX-UHFFFAOYSA-N	453.795	-0.616	5	40	JBBB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1	8981017	KOPPLTBLIXIURI-LBPRGKRZSA-N	463.490	-0.702	5	40	JBBB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C2CCN(S(N)(=O)=O)CC2)CC1	32979658	YCRACAPLWAOQAD-UHFFFAOYSA-N	475.549	-0.348	5	40	JBBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	103034986	GVUGADOWXGKRAE-SDDRHHMPSA-N	451.436	-0.088	5	40	JBBB	
Cn1c(=O)c2ncn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2n(C)c1=O	9121295	DDMYBYKJTXABMB-UHFFFAOYSA-N	450.433	-0.648	5	40	JBBB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	9630974	RIQXOSNLBLWZDW-WZRBSPASSA-N	458.449	-0.504	5	40	JBBB	
Cc1c([N+](=O)[O-])cnn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12	9431516	CEHKSBHEZISPNB-BXUZGUMPSA-N	495.503	-0.846	5	40	JBBB	
Nc1nc(SCc2cc([N+](=O)[O-])ccc2O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	29059342	JXIKYSYYTDTHBG-XNIJJKJLSA-N	450.433	-0.074	5	40	JBBB	
NCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)O)C(=O)O	4776053	OSSQUEJBPITDNX-UWVGGRQHSA-N	473.420	-0.527	5	40	JBBB	
C[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)n1cc([N+](=O)[O-])cn1	9431555	CFMVGEZITPEHLY-KZJPANMKSA-N	495.503	-0.593	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	35678238	YQZHGXSPEMOEII-YYDSMBMDSA-N	453.433	-0.038	5	40	JBBB	
O=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	253498019	LRWGRHODUMQEKS-GRHWWUNPSA-N	491.373	-0.859	5	40	JBBB	
Cc1c([N+](=O)[O-])cnn1CC(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12	9431514	CEHKSBHEZISPNB-SMDDNHRTSA-N	495.503	-0.846	5	40	JBBB	
CN(C(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@H]1CCS(=O)(=O)C1	8824527	PWRZIMFQPJCIRO-NSHDSACASA-N	453.429	-0.230	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1	13640372	JBWNOAKPTCJDCS-CJNGLKHVSA-N	453.433	-0.208	5	40	JBBB	
COc1nn(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	22705439	NFIXRZIAHKKIMQ-MLGOLLRUSA-N	469.432	-0.508	5	40	JBBB	
COc1cc(O)c2c(=O)c3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3oc2c1OC	253613979	AVZPRERNBNKYMD-NGMJRVLVSA-N	450.396	-0.152	5	40	JBBB	
CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	8684087	PGHALHMYKSQSBZ-MRXNPFEDSA-N	457.509	-0.484	5	40	JBBB	
O=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	253498021	LRWGRHODUMQEKS-KEAXFYSCSA-N	491.373	-0.859	5	40	JBBB	
COc1nn([C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)cc1[N+](=O)[O-]	13847955	GLDGDCSEABFHHL-GJCVFUNYSA-N	469.432	-0.337	5	40	JBBB	
NCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@H](CCC(=O)O)C(=O)O	4776056	OSSQUEJBPITDNX-NXEZZACHSA-N	473.420	-0.527	5	40	JBBB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCN3CCOCC3)CC2)cc1[N+](=O)[O-]	12979179	LFTMHRGRNQZJQI-UHFFFAOYSA-N	457.509	-0.049	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1	13640367	JBWNOAKPTCJDCS-BBRMVZONSA-N	453.433	-0.208	5	40	JBBB	
Nc1nc(SCc2cc([N+](=O)[O-])ccc2O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	106383246	JXIKYSYYTDTHBG-QOFRNUMZSA-N	450.433	-0.074	5	40	JBBB	
Cc1ccc2nc3c(cc(C(=O)NCCN4CCOCC4)c(=N)n3CCN3CCOCC3)c(=O)n2c1	16742323	RRZZBVYNTHJBDJ-UHFFFAOYSA-N	495.584	-0.169	5	40	JBBB	
Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	5464394	KPNFSARMBBISMK-JAZNNFLHSA-N	462.404	-0.384	5	40	JBBB	
COc1nn([C@@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	9431454	GLDGDCSEABFHHL-RBNDEXQUSA-N	469.432	-0.337	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc([N+](=O)[O-])cc3C)[C@@H]2SC1	22535271	NNBFYFCNUCSAON-CVKUXFQVSA-N	453.433	-0.038	5	40	JBBB	
CCOC(=O)N1CCN(CN2C(=O)C3(OCC(CO)([N+](=O)[O-])CO3)c3ccccc32)CC1	19927758	OFEKSCUKIUEESR-UHFFFAOYSA-N	450.448	-0.028	5	40	JBBB	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	5723756	QCGOBUIZJGXCQS-CQSZACIVSA-N	481.377	-0.036	5	40	JBBB	
CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)c(=O)[nH]c1=O	13031945	QNHHHUBXBKRNJE-UHFFFAOYSA-N	494.530	-0.065	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc([N+](=O)[O-])cc3C)[C@H]2SC1	33874350	NNBFYFCNUCSAON-JIYNIHLBSA-N	453.433	-0.038	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)n3nc([N+](=O)[O-])cc3C)[C@H]2SC1	33874354	NNBFYFCNUCSAON-JVAXNHSRSA-N	453.433	-0.038	5	40	JBBB	
CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	8684086	PGHALHMYKSQSBZ-INIZCTEOSA-N	457.509	-0.484	5	40	JBBB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	13129628	WLVABRXLOWUMMA-UHFFFAOYSA-N	490.450	-0.260	5	40	JBBB	
Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	5464398	KPNFSARMBBISMK-JDEUXUEQSA-N	462.404	-0.384	5	40	JBBB	
COc1ccccc1C(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1	8824916	YQJQJPMOSKPHKG-UHFFFAOYSA-N	466.428	-0.036	5	40	JBBB	
O=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	253498020	LRWGRHODUMQEKS-IWCJZZDYSA-N	491.373	-0.859	5	40	JBBB	
CC(C)CNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1	9512146	ZDZONDPIFAPLHK-UHFFFAOYSA-N	459.481	-0.036	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)Cn3cc([N+](=O)[O-])cn3)[C@@H]2SC1	22535247	CYNLMLKOVGVVSN-CVKUXFQVSA-N	453.433	-0.271	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)n3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	35678244	YQZHGXSPEMOEII-JVAXNHSRSA-N	453.433	-0.038	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)n3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	35678242	YQZHGXSPEMOEII-FUEZOXIYSA-N	453.433	-0.038	5	40	JBBB	
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	62579996	FOYNGYYDGVCFKR-GFCCVEGCSA-N	472.501	-0.717	5	40	JBBB	
Cn1nnnc1Sc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	9511218	IGKBNEPHZLAGKQ-SNVBAGLBSA-N	456.462	-0.270	5	40	JBBB	
CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C)c1=O	13031935	NMOXMKRJESYPFS-UHFFFAOYSA-N	494.530	-0.363	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3nc([N+](=O)[O-])cc3C)[C@@H]2SC1	22535266	NNBFYFCNUCSAON-WLTZMBQTSA-N	453.433	-0.038	5	40	JBBB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])NCCN1C(=O)CSC1=O	9119876	HVHPUVBYLZJADB-UHFFFAOYSA-N	488.500	-0.194	5	40	JBBB	
C[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)n1cc([N+](=O)[O-])cn1	9431553	CFMVGEZITPEHLY-LTRYTXMFSA-N	495.503	-0.593	5	40	JBBB	
Nc1nc(SCc2cc([N+](=O)[O-])ccc2O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	106383242	JXIKYSYYTDTHBG-QZDOHJIMSA-N	450.433	-0.074	5	40	JBBB	
NS(=O)(=O)NC[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1	58247872	CNJBSFIWQWEZDY-CYBMUJFWSA-N	463.538	-0.375	5	40	JBBB	
Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCN4CCOCC4)c3nc12	13624929	QVDNLBUPZYMXNS-UHFFFAOYSA-N	495.584	-0.169	5	40	JBBB	
N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1	15230301	DZQYWYOTOSGWKE-UHFFFAOYSA-N	495.584	-0.087	5	40	JBBB	
CN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1	9119651	KSKNYZLDZDAPNL-ZDUSSCGKSA-N	477.517	-0.360	5	40	JBBB	
COc1nn([C@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)cc1[N+](=O)[O-]	13847961	GLDGDCSEABFHHL-ISOUQZKMSA-N	469.432	-0.337	5	40	JBBB	
C[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)n1cc([N+](=O)[O-])cn1	9431548	CFMVGEZITPEHLY-MRCLBUSBSA-N	495.503	-0.593	5	40	JBBB	
CCN(CC)C[C@H](O)CN1CC[N+]2(CC1)CC[N+]1(CCN(C[C@H](O)CN(CC)CC)CC1)CC2	8926137	OXSHNEQZRPBCFU-WMPKNSHKSA-N	484.774	-0.330	5	40	JBBB	
CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	9961580	NOWLXHGRBIPTRK-NSHDSACASA-N	495.557	-0.216	5	40	JBBB	
NCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@H](CCC(=O)O)C(=O)O	4776055	OSSQUEJBPITDNX-ZJUUUORDSA-N	473.420	-0.527	5	40	JBBB	
NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O	15721208	YPGZFLBTPSTOOB-AAEUAGOBSA-N	466.407	-0.577	5	40	JBBB	
COc1nn([C@H](C)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	9431456	GLDGDCSEABFHHL-CFEGQOMGSA-N	469.432	-0.337	5	40	JBBB	
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	5273803	GVUGADOWXGKRAE-WOPDTQHZSA-N	451.436	-0.088	5	40	JBBB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1	8981012	KOPPLTBLIXIURI-GFCCVEGCSA-N	463.490	-0.702	5	40	JBBB	
O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9489531	CLARASCAUBTJAX-MRXNPFEDSA-N	466.476	-0.539	5	40	JBBB	
CS(=O)(=O)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1	35355170	XIDUBXQIKPJEJH-UHFFFAOYSA-N	475.549	-0.995	5	40	JBBB	
CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c(=O)[nH]c1=O	13031939	DEISJHURSBEPNZ-UHFFFAOYSA-N	480.503	-0.374	5	40	JBBB	
COc1nn([C@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	9431461	GLDGDCSEABFHHL-VRSPKCAYSA-N	469.432	-0.337	5	40	JBBB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	9630975	RIQXOSNLBLWZDW-LOWVWBTDSA-N	458.449	-0.504	5	40	JBBB	
CS(=O)(=O)N1CCN(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1	48353571	KGKBCYPYVIJJOG-UHFFFAOYSA-N	477.565	-0.395	5	40	JBBB	
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	5273805	GVUGADOWXGKRAE-UTUOFQBUSA-N	451.436	-0.088	5	40	JBBB	
COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1nnc(S)[nH]1)c1nc2ccc([N+](=O)[O-])cc2nc1O	102958646	NMTNCPWBFOZVBO-QMMMGPOBSA-N	461.372	-0.316	5	40	JBBB	
Cc1c([N+](=O)[O-])cnn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12	9431520	CEHKSBHEZISPNB-RISCZKNCSA-N	495.503	-0.846	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)Cn3cc([N+](=O)[O-])cn3)[C@H]2SC1	35678471	CYNLMLKOVGVVSN-JIYNIHLBSA-N	453.433	-0.271	5	40	JBBB	
N[C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O	3870210	FXEUKVKGTKDDIQ-UWVGGRQHSA-N	473.420	-0.527	5	40	JBBB	biogenic,in-vivo
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	5273804	GVUGADOWXGKRAE-TUAOUCFPSA-N	451.436	-0.088	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	35678240	YQZHGXSPEMOEII-JIYNIHLBSA-N	453.433	-0.038	5	40	JBBB	
COc1nn([C@@H](C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	9431458	GLDGDCSEABFHHL-MWTRNUEPSA-N	469.432	-0.337	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3nc([N+](=O)[O-])cc3C)[C@H]2SC1	33874348	NNBFYFCNUCSAON-YYDSMBMDSA-N	453.433	-0.038	5	40	JBBB	
COc1nn(CCC(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)cc1[N+](=O)[O-]	22705430	NFIXRZIAHKKIMQ-LRDDRELGSA-N	469.432	-0.508	5	40	JBBB	
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12	96111568	YLXVKDCXOBNAQO-SGVZLWMLSA-N	452.368	-0.750	5	40	JBBB	biogenic,in-vitro
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1	13640350	YQZHGXSPEMOEII-WLTZMBQTSA-N	453.433	-0.038	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)Cn3cc([N+](=O)[O-])cn3)[C@@H]2SC1	22535242	CYNLMLKOVGVVSN-WLTZMBQTSA-N	453.433	-0.271	5	40	JBBB	
C[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)n1cc([N+](=O)[O-])cn1	9431550	CFMVGEZITPEHLY-LJXOEOAUSA-N	495.503	-0.593	5	40	JBBB	
C[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)n1cc([N+](=O)[O-])cn1	22754768	CFMVGEZITPEHLY-LXORQNMDSA-N	495.503	-0.593	5	40	JBBB	
Cn1c(N)c(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(=O)n(C)c1=O	9507420	HVXODQMTSFBPFO-UHFFFAOYSA-N	467.460	-0.379	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	13640370	JBWNOAKPTCJDCS-XJKSGUPXSA-N	453.433	-0.208	5	40	JBBB	
C[N+](C)(C)CCO[P@](=O)(OC[C]1OC(n2ccc(=N)nc2O)=C(O)[C@@H]1O)OP(=O)(O)O	1560406215	LOXWDHCVMFMYQM-VMTQLHELSA-O	486.311	-0.368	5	40	JBBB	
NS(=O)(=O)NC[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1	58247873	CNJBSFIWQWEZDY-ZDUSSCGKSA-N	463.538	-0.375	5	40	JBBB	
O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	8825538	MAJNZZXDQZPSPB-UHFFFAOYSA-N	481.512	-0.075	5	40	JBBB	
Cn1c(N)c(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c(=O)n(C)c1=O	13129513	GNTCBTNCZMPFNT-UHFFFAOYSA-N	451.417	-0.809	5	40	JBBB	
NC(=O)c1ccsc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1	9120504	XATBKMPTINTLDR-UHFFFAOYSA-N	457.446	-0.202	5	40	JBBB	
Oc1nnc(O)c2nc3c(nc12)c1nc2c(O)nnc(O)c2nc1c1nc2c(O)nnc(O)c2nc31	8656000	JIMPFTFUNAFOIO-UHFFFAOYSA-N	486.324	-0.421	5	40	JBBB	
Cc1c([N+](=O)[O-])cnn1CC(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12	9431518	CEHKSBHEZISPNB-FZMZJTMJSA-N	495.503	-0.846	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C)Cn3cc([N+](=O)[O-])cn3)[C@H]2SC1	35678473	CYNLMLKOVGVVSN-FUEZOXIYSA-N	453.433	-0.271	5	40	JBBB	
CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)n1	9201524	CTXRDMUXBDVZPC-QMTHXVAHSA-N	495.503	-0.521	5	40	JBBB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	9630972	RIQXOSNLBLWZDW-MDZLAQPJSA-N	458.449	-0.504	5	40	JBBB	
CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	9961570	NOWLXHGRBIPTRK-LLVKDONJSA-N	495.557	-0.216	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)n3nc([N+](=O)[O-])cc3C)[C@H]2SC1	33874352	NNBFYFCNUCSAON-FUEZOXIYSA-N	453.433	-0.038	5	40	JBBB	
CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)n1	9201519	CTXRDMUXBDVZPC-IINYFYTJSA-N	495.503	-0.521	5	40	JBBB	
Cn1nnnc1Sc1ccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	9511219	IGKBNEPHZLAGKQ-JTQLQIEISA-N	456.462	-0.270	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)Cn3cc([N+](=O)[O-])cn3)[C@H]2SC1	35678475	CYNLMLKOVGVVSN-JVAXNHSRSA-N	453.433	-0.271	5	40	JBBB	
COCCN(C(=O)COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	13108717	LBFLKRVIFWVPRD-UHFFFAOYSA-N	495.493	-0.281	5	40	JBBB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	9630973	RIQXOSNLBLWZDW-GVXVVHGQSA-N	458.449	-0.504	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)Cn3cc([N+](=O)[O-])cn3)[C@H]2SC1	35678469	CYNLMLKOVGVVSN-YYDSMBMDSA-N	453.433	-0.271	5	40	JBBB	
CN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1	9119650	KSKNYZLDZDAPNL-CYBMUJFWSA-N	477.517	-0.360	5	40	JBBB	
O=C(NCCCn1ccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9489532	CLARASCAUBTJAX-INIZCTEOSA-N	466.476	-0.539	5	40	JBBB	
Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	5464391	KPNFSARMBBISMK-FUJBHPEBSA-N	462.404	-0.384	5	40	JBBB	
COc1nn(CCC(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@H]23)cc1[N+](=O)[O-]	22705437	NFIXRZIAHKKIMQ-BLLLJJGKSA-N	469.432	-0.508	5	40	JBBB	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1nnc(S)[nH]1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	5724011	NMTNCPWBFOZVBO-MRVPVSSYSA-N	461.372	-0.728	5	40	JBBB	
N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1	9472456	KRZDOAYYAVRRCY-UHFFFAOYSA-N	481.557	-0.477	5	40	JBBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	13640374	JBWNOAKPTCJDCS-CZUORRHYSA-N	453.433	-0.208	5	40	JBBB	
Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	9544871	WECXRZMESBOCFH-UHFFFAOYSA-N	476.431	-0.711	5	40	JBBB	
NCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)O)C(=O)O	4776054	OSSQUEJBPITDNX-VHSXEESVSA-N	473.420	-0.527	5	40	JBBB	
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	62579998	FOYNGYYDGVCFKR-LBPRGKRZSA-N	472.501	-0.717	5	40	JBBB	
Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	5464406	KPNFSARMBBISMK-LEIJVIABSA-N	462.404	-0.384	5	40	JBBB	
Nc1nc(SCc2cc([N+](=O)[O-])ccc2O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	28631374	JXIKYSYYTDTHBG-YGSHXTJESA-N	450.433	-0.074	5	40	JBBB	
COc1nn(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)cc1[N+](=O)[O-]	22705434	NFIXRZIAHKKIMQ-WBMJQRKESA-N	469.432	-0.508	5	40	JBBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	103034980	GVUGADOWXGKRAE-QJPTWQEYSA-N	451.436	-0.088	5	40	JBBB	
CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)n1	9201538	CTXRDMUXBDVZPC-YGRLFVJLSA-N	495.503	-0.521	5	40	JBBB	
C[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)n1cc([N+](=O)[O-])cn1	22754758	CFMVGEZITPEHLY-IMIVBSTGSA-N	495.503	-0.593	5	40	JBBB