smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O	8898922	PJEOYPXDYOQLNA-VIFPVBQESA-N	454.534	-0.466	0	40	JBAB	
CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O	139347085	WXNPFVBGHOJJLL-KSSFIOAISA-N	467.523	-0.370	0	40	JBAB	
C[C@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O	238776240	SBAYJWHOFRCVDL-GXOARFEVSA-N	472.487	-0.304	0	40	JBAB	biogenic,in-vitro
COC(=O)C1=C(N)n2c(s/c(=C/c3cccnc3)c2=O)=C(C(=O)OC)[C@H]1c1cccnc1	8582550	AFRZVJRINSHQDZ-HNRFISLBSA-N	450.476	-0.050	0	40	JBAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	12506357	KEWLKGNNAFFEEW-UHFFFAOYSA-N	464.504	-0.279	0	40	JBAB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	3830396	OLVCFLKTBJRLHI-NORZTCDRSA-N	462.513	-0.226	0	40	JBAB	biogenic,in-man
CCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6546521	TWDVSWQSHLVRBT-UHFFFAOYSA-N	463.472	-0.079	0	40	JBAB	
COCCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)sc(C(N)=O)c1C	9245346	AHMWORXUHSQFIS-UHFFFAOYSA-N	484.487	-0.229	0	40	JBAB	
Cn1c(C(=O)N2CCO[C@@]3(CC=CCc4ccccc4OCCNC3=O)C2)cc(=O)n(C)c1=O	1615125090	AHZZCOKQLQNACV-DEOSSOPVSA-N	468.510	-0.007	0	40	JBAB	
C[C@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O	2037879676	KSEOPGKHGWDFDE-SKILGCBUSA-N	458.899	-0.620	0	40	JBAB	
CC(=O)Nc1nc2c(ncn2[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1	4994938	YJIWIHRIWPSQDP-CVGURMSBSA-N	451.392	-0.598	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@@H](n2c(F)c(C)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	13361593	ISDJRPUQBLTQOD-CIBFVHANSA-N	474.394	-0.760	0	40	JBAB	
Cn1c(C(=O)N2CCO[C@]3(CC=CCc4ccccc4OCCNC3=O)C2)cc(=O)n(C)c1=O	1615125094	AHZZCOKQLQNACV-XMMPIXPASA-N	468.510	-0.007	0	40	JBAB	
Cn1c(N)c(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O	2627373	JUZHNOWADRIAHI-ZDUSSCGKSA-N	484.918	-0.101	0	40	JBAB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	12677623	GFCCOGYGRVFVFL-WFASDCNBSA-N	466.516	-0.216	0	40	JBAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(CC(=O)N2CCOCC2)CC1	36386313	AHRNZVSZYCIONB-UHFFFAOYSA-N	482.559	-0.871	0	40	JBAB	
O=C(O)[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	71404704	FNTJVYCFNVUBOL-GGTBVAQXSA-N	462.363	-0.152	0	40	JBAB	in-vitro,metabolite
CCOC(=O)C1=C(COC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](C)O)NC(=O)N[C@@H]1C	9076881	QCEGREPWOLZGSP-UVWXRNBGSA-N	473.479	-0.085	0	40	JBAB	
O=C1C[C@@H](n2nnn(CCn3nnn([C@@H]4CC(=O)[C@@H]5OC[C@@H]4O5)c3=S)c2=S)[C@@H]2CO[C@@H]1O2	101624378	TVNXNJLMGVNNBY-LSILWGBJSA-N	482.504	-0.857	0	40	JBAB	
O=C(C[C@@H](NCCCO)C(=O)O)Nc1ccc(NC(=O)C[C@@H](NCCCO)C(=O)O)cc1	16768158	JHJYYDSNSJSNFL-HZPDHXFCSA-N	454.480	-0.806	0	40	JBAB	
Cc1sc2nc(CN3CCN(C(=O)Cn4c(=O)c5c(ncn5C)n(C)c4=O)CC3)[nH]c(=O)c2c1C	23881067	BOAHRMNZCSIQBE-UHFFFAOYSA-N	498.569	-0.307	0	40	JBAB	
Nc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)n[nH]1	9580547	PJKURKUAPLNVAR-UHFFFAOYSA-N	483.576	-0.025	0	40	JBAB	
CC(C)C[C@H](C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	12311869	ARCRNBRYHYTXDN-MELADBBJSA-N	460.487	-0.242	0	40	JBAB	
Cc1ccccc1Nc1nc(N)nc(COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1	9224124	PYCVHHVIASMZDK-UHFFFAOYSA-N	451.447	-0.004	0	40	JBAB	
COC(=O)c1sccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	24923456	SDLSBWDFXHXPKD-UHFFFAOYSA-N	476.558	-0.333	0	40	JBAB	
NS(=O)(=O)c1ccc(CNC(=O)COC(=O)c2ccccc2NC(=O)Cn2cnnn2)cc1	62582393	GOLNCLCQZGJAPF-UHFFFAOYSA-N	473.471	-0.568	0	40	JBAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCCN1CCOCC1	22628535	QHVLNXXTDJMZOR-SFHVURJKSA-N	472.539	-0.564	0	40	JBAB	
COc1ccc(NC(=O)COC(=O)Cc2nc3ncccn3n2)cc1S(=O)(=O)N1CCOCC1	32928586	CQRFTGQIERJJRK-UHFFFAOYSA-N	490.498	-0.122	0	40	JBAB	
C/C(=C\CO)CCC1=C(CO)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@](C)(CO)C[C@H](O)C[C@]12C	238760555	ODUBMYSXJWMARF-PXGCCCARSA-N	486.602	-0.002	0	40	JBAB	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@H](n2c(F)c(C)c(O)nc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253501015	ISDJRPUQBLTQOD-KCTHJMFYSA-N	474.394	-0.348	0	40	JBAB	
Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1	13434884	SUYVUBYJARFZHO-DSYKOEDSSA-N	491.183	-0.600	0	40	JBAB	in-vivo
Cn1c(=O)c2c(nc(NCCN3CCOCC3)n2C[C@H](O)COc2ccccc2)n(C)c1=O	23115141	UEGNBLVLNBAQMG-INIZCTEOSA-N	458.519	-0.382	0	40	JBAB	
O=C(C[C@@H]1C[C@H]2O[C@H](CNC3Cc4ccccc4C3)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1	604381052	CTRKEKOACZJWOR-UWRIJYQHSA-N	450.557	-0.324	0	40	JBAB	biogenic,in-vitro
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N2CC[C@@H](O)C2)NC(=O)c2ccccc2OCCNC1=O	643562645	WOCSZGIZPSVAKR-NXHRZFHOSA-N	460.531	-0.192	0	40	JBAB	
CCN1C[C@@]2(COC)CC[C@@H](O)[C@]34[C@H]5C[C@H]6[C@H](OC)[C@@H](O)[C@](O)([C@@H]5[C@@H]6O)[C@H]([C@@H](OC)[C@@H]23)[C@@H]14	2060999573	FPECZWKKKKZPPP-YTRCXILLSA-N	453.576	-0.527	0	40	JBAB	
O=C(NCc1ccco1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9600347	OIJJZTMWGPNRKK-KRWDZBQOSA-N	451.457	-0.170	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccn4)CC3)CC2)cc1C(N)=O	12794654	JHNLAJOMMXHTOR-UHFFFAOYSA-N	461.548	-0.337	0	40	JBAB	
CC(=O)N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O	15020084	FEMWMNCEGXUBRL-JVNHZCFISA-N	459.429	-0.749	0	40	JBAB	in-vitro
Nc1ncnc2c1ncn2[C@@H]1C[C@H](N)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1	196576711	RTDWSTYJRAZSBP-ACZMJKKPSA-N	490.199	-0.633	0	40	JBAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3ccc4ccccc4c3)[C@H]2C1	575420882	GCUYQBOIPVHFFO-MHORFTMASA-N	456.567	-0.235	0	40	JBAB	
O=C(NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O)Nc1cccs1	604381874	SKTOCBUSBANQQT-ZJVPAZETSA-N	459.546	-0.198	0	40	JBAB	biogenic,in-vitro
Cc1oc2cc3oc(=O)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(C)c3cc2c1C	8764564	UVHQBIYYQYRBOI-DEVSCXNHSA-N	463.483	-0.099	0	40	JBAB	biogenic
NC(=O)c1nn(CC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c(=O)c2ccccc12	14083692	VMVKFFUTUWWCLB-UHFFFAOYSA-N	479.522	-0.091	0	40	JBAB	
C[C@@H]1NC(=O)C[C@@H](C(=O)NCCCN2CCCC2=O)NC(=O)c2ccccc2OCCCNC1=O	643565468	GRIYNVGUGUEXQT-WMZOPIPTSA-N	487.557	-0.293	0	40	JBAB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccncc1	6878980	HPEWXRKZLNAQBT-QKXCFHHRSA-N	450.476	-0.050	0	40	JBAB	
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)O)CS[C@@H]12)c1csc(N)n1	9668552	NYAWRBMMOAIFSP-FPHQZULSSA-N	457.446	-0.491	0	40	JBAB	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	24602078	QSNWQJAECSHYQZ-KRWDZBQOSA-N	457.574	-0.348	0	40	JBAB	
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	58994963	RXWNCPJZOCPEPQ-PZPPHJHLSA-N	471.518	-0.794	0	40	JBAB	in-vitro
S=C1NCCOCCOCCNC(=S)N2CCOCCOCCN1CCOCCOCC2	13556309	MWKDZTPCXNQIAF-UHFFFAOYSA-N	494.680	-0.534	0	40	JBAB	
C[S@](=O)(=S)OCCOCCOCCOCCOCCOCCO[S@@](C)(=O)=S	199717531	JGPVARKPHCKKFC-KAYWLYCHSA-N	470.653	-0.315	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2c(F)c(C)c(O)nc2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	253501018	ISDJRPUQBLTQOD-YPIIOCQESA-N	474.394	-0.348	0	40	JBAB	
CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1	12364473	VAOWFBIAKCKHTP-XZBIERFOSA-N	451.392	-0.598	0	40	JBAB	
CC(=O)Nc1nc2c(ncn2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1	4994939	YJIWIHRIWPSQDP-MBMVNNNZSA-N	451.392	-0.598	0	40	JBAB	
CN(c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)[C@@H]1CNc2nc(N)nc(O)c2N1C	585668451	KMPQFUDYMFFSDB-OLZOCXBDSA-N	459.463	0.136	0	40	JBAB	
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	71789697	QFAADIRHLBXJJS-CNLQAYEWSA-N	474.555	-0.954	0	40	JBAB	in-vitro
CNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)O)[C@@H]1OC(C)=O	96220795	BDHUYBIAWAQHED-MQNZLPBESA-N	452.460	-0.031	0	40	JBAB	biogenic
NC(=O)[C@@H]1CCCN(Cc2cccc(CNC(=O)N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)c2)C1	520880791	NVZDTVBBNNPWAB-HXUWFJFHSA-N	498.584	-0.113	0	40	JBAB	
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1	35335115	DERASIBCCBSYAT-MRXNPFEDSA-N	458.562	-0.853	0	40	JBAB	
CCN1CCN(N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O	8739990	DMJJPMGZQFOKEW-GXNBUGAJSA-N	489.554	-0.445	0	40	JBAB	biogenic
CCN(C(=O)COC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21)[C@H]1CCS(=O)(=O)C1	9666422	UNHJOEZNSCQRLO-STQMWFEESA-N	457.530	-0.308	0	40	JBAB	
CCOC(=O)N1CCN(C(=O)COC(=O)C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)CC1	21760394	FHHIJMIGVUOAKX-UHFFFAOYSA-N	467.475	-0.056	0	40	JBAB	
Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN2CCOCC2)ccc1F	22628582	BXILYCXTBHUTAL-GOSISDBHSA-N	472.539	-0.564	0	40	JBAB	
O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O	59764685	DUBCCGAQYVUYEU-UWSBPGRWSA-N	478.362	-0.447	0	40	JBAB	biogenic
CC(=O)N[C@H](Cc1ccc(O)c(-c2cc(C[C@@H]3NC(=O)[C@@H](CC(=O)O)NC3=O)ccc2O)c1)C(=O)O	1549184267	OCRUFTOJYHVYAX-RCCFBDPRSA-N	499.476	-0.103	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccn2)cc1OC	9489739	GOFDOTONLFBKNQ-GOSISDBHSA-N	464.500	-0.122	0	40	JBAB	
Cn1c(=O)c2c(ncn2CCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n(C)c1=O	18227920	PYFJVPKREMPPGK-UHFFFAOYSA-N	478.506	-0.504	0	40	JBAB	
O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)NCCN3CCOCC3)c2)C1	31772750	ULICTQJVZUGAAT-INIZCTEOSA-N	452.576	-0.742	0	40	JBAB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC[C@H](O)c2ccc(O)cc2)n(C)c1=O	17107035	RSMFNQNWJKALBL-KRWDZBQOSA-N	458.519	-0.311	0	40	JBAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	9245460	WIXIHYSOYZGJMP-CQSZACIVSA-N	491.563	-0.388	0	40	JBAB	
CCOc1ncccc1C(=O)N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@@H](O)[C@H]1O	1615121271	UHQNRSXVBMGURI-NRSFXHEJSA-N	456.455	-0.185	0	40	JBAB	
Cc1nc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	10026246	VGXMCIGEPISBLC-GFCCVEGCSA-N	455.562	-0.150	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	253500608	CQLRUIIRRZYHHS-PNDJQDPPSA-N	478.406	-0.236	0	40	JBAB	biogenic,in-vitro
Cc1nc2ccccc2n1CCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)C1	257322986	WIHNKQHEGGHSIT-IRXDYDNUSA-N	451.487	-0.074	0	40	JBAB	
O=S1(=O)C[C@@H]2[C@H](C1)N[C@@H]1CS(=O)(=O)C[C@@H]1N2S(=O)(=O)c1ccc2ccccc2c1	575420875	GCUYQBOIPVHFFO-FZDBZEDMSA-N	456.567	-0.235	0	40	JBAB	
CC(=O)N[C@H](CC(N)=O)C(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1	643555594	CCXLJQBKMIQWQZ-JPYJTQIMSA-N	460.531	-0.114	0	40	JBAB	
COc1nc2c(c(O)cn2[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	5766346	ZDHKMXYHOOWJLT-DRRHNWJESA-N	453.404	-0.227	0	40	JBAB	
CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1N(C)C(=O)O[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O	1570001133	VMGPOSNSZYMPJS-VYAFDRBUSA-N	480.514	-0.386	0	40	JBAB	
O=C1CS(=O)(=O)[C@@H](c2ccccn2)N1CCN1C(=O)CS(=O)(=O)[C@@H]1c1ccccn1	17176167	FNISPZLCMYWDQO-HDICACEKSA-N	450.498	-0.312	0	40	JBAB	
Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCN2CCOCC2)ccc1F	22628574	KEDQOTLAWMAXMX-LJQANCHMSA-N	486.566	-0.174	0	40	JBAB	
CC(=O)N1CCN(C(=O)CC[C@@H](N)C(=O)O)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643551582	VXNRXYZQDKTDLB-NXLVEIQXSA-N	489.610	-0.181	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@H](O)C[C@]2(C)O)n(C)c1=O	257265786	MAFZCQSDGITWGQ-DOLBFCBYSA-N	495.540	-0.172	0	40	JBAB	
C[C@@H](NC(=O)[C@]1(O)C[C@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1)C(N)=O	4221833	NQFCUYXMAGBAEK-UIRUTROCSA-N	464.397	-0.688	0	40	JBAB	biogenic,in-vitro
CC(=O)N[C@@H](CCCCN)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1ccc(N)nc1=O)CO2	257264980	LWUNUDYNFJPYPD-FIKGOQFSSA-N	464.567	-0.467	0	40	JBAB	
O=C(Nn1c(=O)c2cc3c(=O)n(NC(=O)c4ccncc4)c(=O)c3cc2c1=O)c1ccncc1	3144065	QZUMBKDJOCJUSF-UHFFFAOYSA-N	456.374	-0.530	0	40	JBAB	
Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)nc1N	62612120	NGYHUCPPLJOZIX-FXQIFTODSA-N	481.184	-0.874	0	40	JBAB	
Cc1nc2cc(C(=O)N3C[C@H](O)C[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)ccc2n1C	257275292	NORWGFDBSDCDAS-HGDBAGAISA-N	495.540	-0.172	0	40	JBAB	
Cn1c(=O)c2c(nc(CCCCCCCc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n2C)n(C)c1=O	1653004	QSKJDZQSGXCMNO-UHFFFAOYSA-N	484.561	-0.010	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c(=O)n(C)c1=O	3448387	QPNORBDVYSOVGL-GFCCVEGCSA-N	491.526	-0.362	0	40	JBAB	
COCC(=O)N1CCN(C(=O)NC(C)C)C[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O	4277972	KDMCOJBYYFVOTG-RTBURBONSA-N	472.546	-0.042	0	40	JBAB	biogenic,in-vitro
CC(=O)Nc1ccn([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1	5742689	SJBRLUQFYTXRLT-DZRGKWQISA-N	483.430	-0.543	0	40	JBAB	
O=P(O[C@H]1CCS(=O)(=O)C1)(O[C@H]1CCS(=O)(=O)C1)O[C@@H]1CCS(=O)(=O)C1	8934299	CKXKYDWBICWVQL-SDDRHHMPSA-N	452.465	-0.294	0	40	JBAB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC[C@@H](O)c2ccc(O)cc2)n(C)c1=O	1566358	RSMFNQNWJKALBL-QGZVFWFLSA-N	458.519	-0.311	0	40	JBAB	
CC(C)C[C@@H](NC(=O)[C@]1(O)C[C@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@@H](O)[C@H](O)C1)C(N)=O	4221838	GGCRVLSZCKODQA-CFKLKRGKSA-N	471.551	-0.841	0	40	JBAB	biogenic,in-vitro
COC(=O)[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4822903	OJWBHWIISIGXNW-XKSGDERDSA-N	451.392	-0.726	0	40	JBAB	
O=c1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	43465436	OVSQVDMCBVZWGM-PWFXMGPLSA-N	464.379	-0.539	0	40	JBAB	biogenic
O=C(COc1ccc(Br)cc1)Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	253498016	FALUJJDDAGSLKQ-GRHWWUNPSA-N	496.274	-0.077	0	40	JBAB	
CCN(C(=O)CN1C(=O)N[C@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O)[C@H]1CCS(=O)(=O)C1	95949562	PHACBXJYCURUCH-IFXJQAMLSA-N	471.557	-0.107	0	40	JBAB	
Cc1ccc(CCCC(=O)N[C@@H]2CO[C@H](Cn3cnc4c(=O)n(C)c(=O)n(C)c43)[C@@H](O)[C@H]2O)cc1	1615121851	OVACKIMIATZPJU-SGLNWRHMSA-N	485.541	-0.630	0	40	JBAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1nnc(CC(=O)N2CCOCC2)s1	245227474	OIVYXJXRHUCKAE-BTHOMQSPSA-N	457.512	-0.069	0	40	JBAB	
O=c1c(O)c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12	4349676	OIUBYZLTFSLSBY-NFUAGSSKSA-N	464.379	-0.539	0	40	JBAB	
COc1cc2c(c(O)c1OC)[C@]1(CC2)CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1	1772591018	AVKZRWFYBSEQEB-UTNXGJNZSA-N	456.488	-0.677	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2c(S(C)(=O)=O)nc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	102135541	RVEUKVVLHBBBGH-XQCUEUFKSA-N	471.448	-0.864	0	40	JBAB	
COC(=O)/C=C(\Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1)C(=O)NCCO	12322096	UZRWEAWGSYVCGS-UVTDQMKNSA-N	481.487	-0.128	0	40	JBAB	
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	59817042	RXWNCPJZOCPEPQ-VRJGGCKTSA-N	471.518	-0.794	0	40	JBAB	in-vitro
C[C@@]1(O)CC2(CCN(C(=O)CC[C@@H](N)C(=O)O)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21	585286266	PMOQYHVSUNXBID-HNYWDRBLSA-N	462.511	-0.744	0	40	JBAB	
Cn1c(N)c(C(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	9633462	IILBXLYWGPOLNO-UHFFFAOYSA-N	475.531	-0.721	0	40	JBAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(S(=O)(=O)c3cccnc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242074	DESPYJHOIGUGPJ-BQFCYCMXSA-N	478.575	-0.342	0	40	JBAB	
C[C@@]1(O)C[C@H](O)CN(C(=O)c2cccc(OCCN)c2)C[C@H]1n1cnc2c(N)nc(N)nc21	257324266	WNWZPCQPXJXNCD-QDUSTFBWSA-N	456.507	-0.473	0	40	JBAB	
COCCN(C(=O)CSc1nc(N)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9961956	SZFYIKIUYVIJQC-UHFFFAOYSA-N	473.515	-0.396	0	40	JBAB	
COc1ccc(S(=O)(=O)NCCNC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	22971558	KDZDYCAFBAHWOK-CYBMUJFWSA-N	472.545	-0.745	0	40	JBAB	
C[C@@H]1O[C@@H](CC(=O)O)[C@@H](O)C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1C[C@H](O)[C@]3(O)[C@H](C)O1	157690951	WCEOQCLZGCMUEV-GFRFYMKISA-N	462.407	-0.192	0	40	JBAB	biogenic,in-vitro
CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@@H](c4c(O)n(C)c(=O)n(C)c4=O)N(C[C@@H]2O)[C@@H]3C1)OCO5	105369649	WUGZVVSUKLMSKB-RIFHSENJSA-N	455.467	-0.121	0	40	JBAB	
CC1=C(CC[C@H](C)O[C@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1	1534685677	UVQIAWUKMXIJAO-GPUTZDMHSA-N	490.590	-0.039	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2c(F)c(C)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	33921567	ISDJRPUQBLTQOD-KIBLCYBISA-N	474.394	-0.760	0	40	JBAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)N1CCN(C(=O)[C@@H]3COc4ccccc4O3)CC1)C(=O)N2	101457186	KILJXDNDQUBGAB-BBRMVZONSA-N	483.481	-0.979	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n(C)c1=O	9165226	ULTRPWOFCWWJHN-UHFFFAOYSA-N	496.933	-0.253	0	40	JBAB	
C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	16587003	OMEMZVIYIIKUPY-LBPRGKRZSA-N	453.496	-0.617	0	40	JBAB	
Cc1c(NC(=O)CN2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)CC(C)C)CC2)cnn1C	643586464	FFMNVURBCDTZEC-MIZPHKNDSA-N	483.610	-0.263	0	40	JBAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	4705871	KGJQEARCAAWMOO-BRIYLRKRSA-N	481.531	-0.750	0	40	JBAB	
COc1nc2c(c(O)cn2[C@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	5766347	ZDHKMXYHOOWJLT-AZAGILFBSA-N	453.404	-0.227	0	40	JBAB	
CCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc12	36369705	NQNQVDSDHNAVHV-IMAQQZIHSA-N	453.488	-0.673	0	40	JBAB	
O=C(CNC(=O)c1ccccc1I)NCCN1CCS(=O)(=O)CC1	510295904	NXMZPYQKEQSJHW-UHFFFAOYSA-N	465.313	-0.132	0	40	JBAB	
CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCS(=O)(=O)C1	10734063	WNHZYLWRIOHQQC-MRXNPFEDSA-N	474.557	-0.100	0	40	JBAB	
Cc1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1S(N)(=O)=O	23068377	JHQOEDVERBGZNS-UHFFFAOYSA-N	467.481	-0.031	0	40	JBAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CN(C)CC(=O)Nc1ccc(OC)cc1	39990556	XBIZIXBCWBIZRH-INIZCTEOSA-N	454.549	-0.283	0	40	JBAB	
Cc1nn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	40146895	JUUOJDZJJWRYGF-MRXNPFEDSA-N	453.546	-0.150	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1O	71789541	CQLRUIIRRZYHHS-HEQLHBKPSA-N	478.406	-0.236	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4804401	YQVLESZIKPHMNV-ZYNAIFEFSA-O	453.424	-0.671	0	40	JBAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(C)[C@@H]1CCS(=O)(=O)C1	11906117	SNYAKHACCUTWPV-GFCCVEGCSA-N	452.532	-0.431	0	40	JBAB	
Cc1nc2ccc(C(=O)N3C[C@H](O)C[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@](C)(O)C3)cc2[nH]1	257266546	MDLJSNKNMAFOMJ-KFOHMRLHSA-N	481.513	-0.182	0	40	JBAB	
O=C(CN(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1)CN(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	575422656	MOHZPAZIGKHRLS-NZXJAIKPSA-N	492.660	-0.108	0	40	JBAB	
Nc1nc2[nH]c3c(nc-2c(=O)n1)CN(c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C3=O	1745460	KRSGNZLDIIQEHN-SNVBAGLBSA-N	467.398	-0.545	0	40	JBAB	
C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)CCCCN)CC2)OC[C@@H]1n1cnc2c(N)nc(N)nc21	257227928	FROZKTHBZQUNRJ-YRVVQQKDSA-N	461.571	-0.479	0	40	JBAB	
Cn1c(=O)c2ncn([C@@H]3CN(C(=O)c4ccc(OCCN5CCCC5=O)cc4)C[C@H]3O)c2n(C)c1=O	257341544	ZKUUPCHOFBJKTC-QZTJIDSGSA-N	496.524	-0.507	0	40	JBAB	
O=S1(=O)C[C@@H]2[C@H](C1)N[C@@H]1CS(=O)(=O)C[C@@H]1N2S(=O)(=O)c1ccc(Cl)c(Cl)c1	575423613	GVFUULFPAJAFNL-LVEBTZEWSA-N	475.397	-0.082	0	40	JBAB	
C[C@@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	12990780	HCJZEJROIZTKDI-OLZOCXBDSA-N	457.530	-0.308	0	40	JBAB	
CCN(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1cccc2nsnc12)[C@@H]1CCS(=O)(=O)C1	19076943	RLYGTVCQOIQAEU-NWDGAFQWSA-N	490.585	-0.063	0	40	JBAB	
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N(C)[C@@H]1CCS(=O)(=O)C1	13728466	XPCQIFKXULSUDN-WCQYABFASA-N	466.559	-0.185	0	40	JBAB	
C[C@]1(O)COC2(CCN(C(=O)CC[C@@H](N)C(=O)O)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21	257221480	DPERZRXFDSGXOQ-UFYHVXEKSA-N	462.511	-0.744	0	40	JBAB	
CCOC(=O)C1=C(COC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](C)O)NC(=O)N[C@@H]1C	9076877	QCEGREPWOLZGSP-GLKRBJQHSA-N	473.479	-0.085	0	40	JBAB	
OCCN(CCO)[C@H]([C@H](N(CCO)CCO)n1nnc2ccccc21)n1nnc2ccccc21	23469491	TXVIJCVHQLERFX-SZPZYZBQSA-N	470.534	-0.553	0	40	JBAB	
CSc1nc2c(nc(C)c(=O)n2[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1	5724186	OCGCRXHKNHZQSV-OPWYMKIUSA-N	482.471	-0.166	0	40	JBAB	
O=C(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@H]12)N1CCOCC1	4259847	IRPIGZZQUQCABR-WNRNVDISSA-N	469.462	-0.205	0	40	JBAB	biogenic,in-vitro
CN(Cc1nc2c(N)[nH]c(=N)[nH]c-2nc1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	8655696	HODZDDDNGRLGSI-NSHDSACASA-N	470.446	-0.656	0	40	JBAB	biogenic,world
CCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc12	36369704	NQNQVDSDHNAVHV-OBNJBMLMSA-N	453.488	-0.673	0	40	JBAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)N1CCN(C(=O)[C@H]3COc4ccccc4O3)CC1)C(=O)N2	13628301	KILJXDNDQUBGAB-CZUORRHYSA-N	483.481	-0.979	0	40	JBAB	
CN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21945442	QBACETHKKGBEGO-UHFFFAOYSA-N	491.460	-0.031	0	40	JBAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CC(N)=O)CC1)n2Cc1ccc(Br)cc1	56952806	BILZXQWWMNFNRM-UHFFFAOYSA-N	476.335	-0.159	0	40	JBAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1nnc(CC(=O)N2CCOCC2)s1	100466582	OIVYXJXRHUCKAE-KNNTYIFHSA-N	457.512	-0.069	0	40	JBAB	
CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O	82015349	JLZCAXCVNVVXJL-JMLLCIOISA-N	488.251	-0.212	0	40	JBAB	in-vitro
CC(=O)OC[C@@H]1O[C@H](n2ncc(=O)n(Cc3ccccc3)c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	101995834	QCGYEFHYQACXPY-FFGOWVMKSA-N	461.427	-0.223	0	40	JBAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	21936886	YPAHBPUBFGLRHM-HZPDHXFCSA-N	499.615	-0.017	0	40	JBAB	
CC(=O)N[C@@H]1[C@@H](OC(=O)c2cccnc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9971488	HTNNEZBGMFRTGQ-WRMBXCAGSA-N	452.416	-0.106	0	40	JBAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)c1	22628553	DHTFVHYTPGBNKO-FQEVSTJZSA-N	482.603	-0.005	0	40	JBAB	
CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)CS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)C1)C(N)=O	4221781	OFRFTZLUNMSTHY-YWTNHNAXSA-N	467.544	-0.987	0	40	JBAB	biogenic,in-vitro
O=C(NCc1ccco1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9600346	OIJJZTMWGPNRKK-QGZVFWFLSA-N	451.457	-0.170	0	40	JBAB	
COCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	20567057	LBUKUGGBXQRUOG-MHMFGPJMSA-N	451.277	-0.309	0	40	JBAB	
C[C@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@@H]1n1cnc2c(N)nc(N)nc21	257227927	FROZKTHBZQUNRJ-CKNLXJGOSA-N	461.571	-0.479	0	40	JBAB	
Cn1c(=O)c2ccc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2n(C)c1=O	23075856	NGLZBPNPJYTRJG-UHFFFAOYSA-N	473.511	-0.417	0	40	JBAB	
CC(=O)Nn1c(=O)c2cc3c(=O)n(NC(C)=O)c(=O)c3c(C(=O)c3ccc(Cl)cc3)c2c1=O	2154291	QLGWBOAHBHKWFQ-UHFFFAOYSA-N	468.809	-0.023	0	40	JBAB	
COCC(=O)N1CCN(C(=O)c2cccnc2)C[C@@H]1C(=O)N[C@H](Cc1cccnc1)C(=O)OC	4147971	PHPBCZNKZKLPTL-RTBURBONSA-N	469.498	-0.324	0	40	JBAB	biogenic,in-vitro
COc1nc2c(c(O)cn2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	5766349	ZDHKMXYHOOWJLT-SCFUHWHPSA-N	453.404	-0.227	0	40	JBAB	
Cn1c([C@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)NCc2ccc3c(c2)OCO3)c1=O	23141147	FSCAMGCZJDLHHU-AWEZNQCLSA-N	451.505	-0.234	0	40	JBAB	
COc1cc2c(cc1OC)CN(C(=O)COC(=O)CNS(=O)(=O)c1cnn(C)c1)CC2	32928481	IKNXMTHTQCILQL-UHFFFAOYSA-N	452.489	-0.156	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2C[C@@H](O)CN(C(=O)c3ccc4[nH]cnc4c3)C[C@@]2(C)O)n(C)c1=O	257310110	UDSMPUOQEWOPNW-GGRMYQCBSA-N	467.486	-0.491	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)c3ccc(CN)cc3)C[C@H](O)C[C@]2(C)O)n(C)c1=O	585286484	RJJBTAHJFCLXFX-VVBPWWLESA-N	456.503	-0.909	0	40	JBAB	
COCCN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)[C@H]1CCS(=O)(=O)C1	14164435	FDZBSEIJUAZRCN-VBKZILBWSA-N	451.501	-0.122	0	40	JBAB	
COc1cc([C@@H]2[C@]3(O)C[C@@H]4OC(=O)[C@](O)(C3)[C@H](C(=O)c3ccccc3)[C@@]2(O)[C@@H]4O)oc(=O)c1	100006386	HXMNPMMYMNLSAN-SJMRMDJOSA-N	458.419	-0.482	0	40	JBAB	in-vitro
O=S1(=O)NC[C@H](O)CN(Cc2ncc[nH]2)C[C@@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2	108318220	NUXQNAHQKZAZRQ-ZFCANOHDSA-N	452.533	-0.555	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	4349379	CQLRUIIRRZYHHS-YEYBJUIOSA-N	478.406	-0.236	0	40	JBAB	
COC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)N1CCOCC1	5398200	DNPXYXYZSSOCTL-NVXWUHKLSA-N	468.532	-0.509	0	40	JBAB	biogenic,in-vitro
CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	19162916	YZKHRNPBKYCZDQ-NRFANRHFSA-N	455.427	-0.999	0	40	JBAB	
CN(CC(=O)N1CC[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C1)Cc1nc2ccccc2[nH]1	257321613	WCJMMNSPUAGMKG-MZNJEOGPSA-N	494.556	-0.034	0	40	JBAB	
COc1ccc([C@H]2COc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3[C@@H]2O)c(O)c1OC	584908957	JTRBZHFVAAWBNR-UTQDTJRCSA-N	480.466	-0.202	0	40	JBAB	biogenic,in-vitro
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2	8655682	GOPPVQOEWUBPLM-KBPBESRZSA-N	487.473	-0.341	0	40	JBAB	
Nc1cc(O)nc(SCC(=O)N2CCN(C(=O)CSc3nc(N)cc(O)n3)CC2)n1	13451746	FBQRHGQBRNYELM-UHFFFAOYSA-N	452.522	-0.603	0	40	JBAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)NC1CC1	36385055	PKJIKNXOEZBZNQ-UHFFFAOYSA-N	472.589	-0.708	0	40	JBAB	
C[C@H](Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1	77292530	VPLCRUFRMASDFW-KCSIPVIDSA-N	479.482	-0.377	0	40	JBAB	in-vitro
COC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OC)CCOCCOCC1	6878981	PLFXXQKJLLSXDM-UHFFFAOYSA-N	490.550	-0.370	0	40	JBAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1	9415231	BJTWXQAMOGHTFE-UHFFFAOYSA-N	451.505	-0.047	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)n(C)c1=O	9731613	BTEBXGCVPGUUAR-MRXNPFEDSA-N	468.470	-0.913	0	40	JBAB	
COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1	31155532	ACGWJYPSNRKNPW-SRNLTMNISA-N	464.423	-0.994	0	40	JBAB	biogenic,in-vitro
C[C@]1(O)COC2(CCN(C(=O)CC[C@H](N)C(=O)O)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21	257221481	DPERZRXFDSGXOQ-ZKTNFTSUSA-N	462.511	-0.744	0	40	JBAB	
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)CO2	585286895	WIKRLDRTXILRNJ-GSHUGGBRSA-N	497.560	-0.047	0	40	JBAB	
CC(C)[C@@H](N)C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1	643586501	IYBFNSXGLGCQBX-DOIPELPJSA-N	469.554	-0.027	0	40	JBAB	
Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1	9585051	OLFLMJJSAIGWNL-UHFFFAOYSA-N	459.488	-0.223	0	40	JBAB	
COc1cc(CN2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)ccc1OCCN1CCOCC1	257321907	WDUIDJANLSUHIW-NHCUHLMSSA-N	473.592	-0.747	0	40	JBAB	
O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9489533	JWIPGURPGWGCKU-GOSISDBHSA-N	479.515	-0.676	0	40	JBAB	
O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1)N1CCOCC1	14135573	YFISAODKDXHGTL-IBGZPJMESA-N	480.587	-0.240	0	40	JBAB	
COc1cc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)ccc1OCC(=O)N1CCOCC1	62282001	NJXYJTXVZZGEOD-GOSISDBHSA-N	481.571	-0.122	0	40	JBAB	
COCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O	247841296	LBUKUGGBXQRUOG-VMXFXAJASA-N	451.277	-0.309	0	40	JBAB	
CCCCn1c(N)c(N(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C2CCCC2)c(=O)[nH]c1=O	9056653	SEZBAKCULKGHMM-UHFFFAOYSA-N	486.533	-0.358	0	40	JBAB	
O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1)N1CCOCC1	12846865	HKJKRNNRFXMOPM-LJQANCHMSA-N	480.587	-0.240	0	40	JBAB	
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	95535390	QFAADIRHLBXJJS-XLTGGDBASA-N	474.555	-0.954	0	40	JBAB	
Nc1nc2[nH]c3c(nc-2c(=O)n1)CN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C3=O	2035058	KRSGNZLDIIQEHN-JTQLQIEISA-N	467.398	-0.545	0	40	JBAB	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	8918082	QJKHZNZHQXABJA-YYCWZVFASA-N	466.487	-0.053	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(=O)n(C)c1=O	13146485	QIFDOWXURBBEIJ-OKILXGFUSA-N	460.487	-0.148	0	40	JBAB	
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21	16116653	FHOZHERXPRLYQG-UHFFFAOYSA-N	492.535	-0.105	0	40	JBAB	
COCCCNC(=O)[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCOc2ccccc2C(=O)N1	643566608	VFXODTNYRJLKPC-ALKREAHSSA-N	464.519	-0.908	0	40	JBAB	
CC(=O)O[C@H]1C[C@](OC(C)=O)(C(=O)N2CCC[C@H]2C(N)=O)C[C@H](OC(C)=O)[C@H]1OC(C)=O	100748797	SRPAWXXYDIEXCT-DRCYAFTPSA-N	456.448	-0.647	0	40	JBAB	biogenic
CN(C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1	257221390	DOVWFRHBHSFTRG-MSLCTRMTSA-N	455.519	-0.213	0	40	JBAB	
COc1ccc(C[C@H](NC(=O)[C@]2(O)C[C@H](NC(=O)Cc3cccs3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1	4221866	AVGMTTGOOZIXOF-PHTMTLDSSA-N	491.566	-0.757	0	40	JBAB	biogenic,in-vitro
COc1ccc(C(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	10708647	ZMLQMVHRBQHVFL-LJQANCHMSA-N	490.538	-0.384	0	40	JBAB	
CN(C)C(=O)CN1CCCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1	24674968	KOXLXTPHYWKRTD-UHFFFAOYSA-N	467.592	-0.258	0	40	JBAB	
CCn1c(=O)c(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(N)n(Cc2ccccc2)c1=O	9198189	PSTTXSDLHFLOFD-UHFFFAOYSA-N	465.470	-0.710	0	40	JBAB	
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)ccc12	9915684	GYCFVTDDPZJPRH-HOTGVXAUSA-N	487.565	-0.621	0	40	JBAB	in-vitro
Cn1c(=O)c2c(ncn2CCCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n(C)c1=O	12627271	QZAGIAQKGRALQH-GOSISDBHSA-N	496.524	-0.275	0	40	JBAB	
O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	9336167	FVYGUUHVFDNETD-GOSISDBHSA-N	458.496	-0.005	0	40	JBAB	
CCN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O)[C@H]1CCS(=O)(=O)C1	95949564	PHACBXJYCURUCH-LIRRHRJNSA-N	471.557	-0.107	0	40	JBAB	
O=C(O)CSCC(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc4c(c3)OCO4)CO[C@H]12	4259933	GFJWAYHRGQFKAX-BNBDDXAPSA-N	465.444	-0.165	0	40	JBAB	biogenic,in-vitro
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2	16765412	POFZCCMHHWCCPL-UHFFFAOYSA-N	461.452	-0.075	0	40	JBAB	
COCCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@@H]1CCS(=O)(=O)C1	8757383	VRCZOLUSQNLKLP-UZLBHIALSA-N	491.530	-0.909	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCN(C)C)cc1OC	9600394	JWKKGFJEAAHWPN-QGZVFWFLSA-N	458.537	-0.765	0	40	JBAB	
CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCS(=O)(=O)C1	10734040	RTPFPTYLCWMIIC-HNNXBMFYSA-N	460.530	-0.490	0	40	JBAB	
O=C(CN1CCCC1=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1	12377124	MANUXZDLXAFDLN-SFHVURJKSA-N	451.361	-0.026	0	40	JBAB	
O=C(OCC1=C[C@H](O)[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccccc1	33832446	LPLWWIHUJXWQSS-KGQCZQRCSA-N	450.440	-0.937	0	40	JBAB	biogenic,in-vitro
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(N)=O	239275070	BDERCNWRQAOVNB-JBIWOSBCSA-N	660.769	-0.702	0	40	JBAB	
Nc1nc(=O)c2ncn([C@H]3CC[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O3)c2[nH]1	13519262	HDRRAMINWIWTNU-PHDIDXHHSA-N	491.183	-0.277	0	40	JBAB	
C1COCCOCCN(CCN2CCOCCOCCOCCOCC2)CCOCCO1	20131492	JDRMTPXDVAXABQ-UHFFFAOYSA-N	464.600	-0.250	0	40	JBAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN2CCOCC2)c(C)c1	22628485	RNXMNHOCAATLST-IBGZPJMESA-N	482.603	-0.086	0	40	JBAB	
CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)([C@@H](O)[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14	85489104	FPECZWKKKKZPPP-LNNHRGTRSA-N	453.576	-0.527	0	40	JBAB	biogenic,in-vitro
O=C(NC[C@]1(O)CN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O)c1cscn1	257275438	NPKFFCSOYNBDQS-KNQAVFIVSA-N	476.555	-0.282	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)cc1C(N)=O	12772033	ODBFLPBORUIOLC-UHFFFAOYSA-N	498.587	-0.617	0	40	JBAB	
CS(=O)(=O)N1CCC(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	224490410	XTPGEWJXJLWETI-UHFFFAOYSA-N	475.589	-0.126	0	40	JBAB	
CCCn1c(N)c(C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(=O)n(C)c1=O	15576265	MMFLRGMEWCMAJW-UHFFFAOYSA-N	451.505	-0.632	0	40	JBAB	
COc1ccc(C[C@@H](N)C(=O)N(C)[C@H]2[C@H](O)[C@@H](n3cnc4c(N(C)C)ncnc43)O[C@H]2CO)cc1	53188917	VZPOYHASKSFENZ-YWXANTLCSA-N	485.545	-0.452	0	40	JBAB	
O=C1O[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)[C@H](C(=O)O)/C1=C/c1ccc(O)cc1	253529516	FBYUVKSLELLKPY-LABIWTTCSA-N	488.445	-0.047	0	40	JBAB	biogenic,in-vitro
CC(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)CC1	31772764	BWCVETFYSFNOFX-INIZCTEOSA-N	450.560	-0.500	0	40	JBAB	
COC[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CCOc2ccccc2C(=O)N1	643568111	KMNOMTYPQSGNKT-JQZBISMTSA-N	490.557	-0.471	0	40	JBAB	
CNC(=O)C1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)CC1	95953021	DESUJCPOOYQHJT-HXUWFJFHSA-N	450.517	-0.158	0	40	JBAB	
CNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@@H](O[C@@H](C)C(=O)O)[C@@H]1OC(C)=O	12652941	BDHUYBIAWAQHED-QGXGZEMLSA-N	452.460	-0.031	0	40	JBAB	
CN1N=C(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)CCC1=O	22282882	OBHDNAMWHJKECK-UHFFFAOYSA-N	450.521	-0.641	0	40	JBAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCN(C(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	100626780	MWPAFVUFNXYRAX-ACSBJIFCSA-N	492.532	-0.729	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)n(C)c1=O	9731615	BTEBXGCVPGUUAR-INIZCTEOSA-N	468.470	-0.913	0	40	JBAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1	12922587	OUNRBJPPFPYNJW-OAHLLOKOSA-N	475.545	-0.546	0	40	JBAB	
COc1ccc(C)cc1S(=O)(=O)N(N[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575421345	JDZLNKWNEZAXTO-KBPBESRZSA-N	452.576	-0.127	0	40	JBAB	
CCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2ccccc2NCCO)c(=O)[nH]c1=O	9162817	AZAUCPMYZIPXES-UHFFFAOYSA-N	463.491	-0.231	0	40	JBAB	
CCCn1c(N)c(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2F)c(=O)[nH]c1=O	13023223	LRWZRJKHKQRXHO-UHFFFAOYSA-N	456.452	-0.238	0	40	JBAB	
O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	31303690	DLRBUSKLORMEEK-OAHLLOKOSA-N	486.547	-0.176	0	40	JBAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)CC2)cc1	12864369	PHKVOPYAEPEKNR-VBQJREDUSA-N	455.533	-0.149	0	40	JBAB	biogenic
CCN(C(=O)CN1C(=O)N[C@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1	95949561	PHACBXJYCURUCH-AUUYWEPGSA-N	471.557	-0.107	0	40	JBAB	
CCOc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)COC)C2)ccc1OCCN1CCOCC1	585274341	VHQINJHQKMFQKV-GGAORHGYSA-N	467.563	-0.534	0	40	JBAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	2647587	BNLYZGUSHJVPGV-NSHDSACASA-N	484.556	-0.057	0	40	JBAB	
CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)CC1	20533222	CLJFQXVBVUBSAL-UHFFFAOYSA-N	463.539	-0.960	0	40	JBAB	
CC(=O)N1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)CC1	34858986	ASAZESJPPWXYQE-UHFFFAOYSA-N	495.602	-0.353	0	40	JBAB	
Cn1c(=O)c2[nH]c(CCCCCCCc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)nc2n(C)c1=O	8614193	YUXNGBYCXBGNCI-UHFFFAOYSA-N	456.507	-0.030	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)Cn3cnc4ccc(F)cc4c3=O)CC2)cc1C(N)=O	23110526	FMTATPCUZWYTCG-UHFFFAOYSA-N	476.490	-0.494	0	40	JBAB	
C/C(=C\C(=O)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=O)/C=C(\C)CCO)NC1=O)CCO	31161727	CNQCBOHTKBVCFM-JHKMRUOLSA-N	452.552	-0.580	0	40	JBAB	biogenic,in-vitro
CCOCCOCCCNCC(=O)N1CCN(C(=O)CNCCCOCCOCC)CC1	4946099	FIOPUBIFCIMBPC-UHFFFAOYSA-N	460.616	-0.277	0	40	JBAB	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	8918083	QJKHZNZHQXABJA-ACDHPSKBSA-N	466.487	-0.053	0	40	JBAB	biogenic
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1	8692287	QZPINWXUBSRDJK-AWEZNQCLSA-N	460.530	-0.524	0	40	JBAB	
O=c1c(O)c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c2)oc2cc(O)cc(O)c12	13424740	OIUBYZLTFSLSBY-ZUOLMEAJSA-N	464.379	-0.539	0	40	JBAB	
CCOCCNC(=O)[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CCOc2ccccc2C(=O)N1	643567887	BWPNADOPMGBMKT-ALKREAHSSA-N	464.519	-0.956	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN3CC(=O)Nc4cc(-c5ncnn5C)ccc4OC[C@H]3C2)cn1	1772594565	LTAUKKNBXDHBTI-OAHLLOKOSA-N	472.531	-0.078	0	40	JBAB	
O=C1NC[C@@H](CCC(=O)N2CCCC2)N2C[C@@H](NC(=S)NCCN3CCOCC3)C[C@@H]12	15707537	HWEAWWGPTVRCMG-KSZLIROESA-N	452.625	-0.873	0	40	JBAB	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@@H](c2nnn[nH]2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	24718583	ITUHKQKNNASPDS-DUQPFJRNSA-N	487.425	-0.269	0	40	JBAB	
COc1cc2c(c(O)c1OC)[C@]1(CC2)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C1	1772591017	AVKZRWFYBSEQEB-USOPBKHOSA-N	456.488	-0.677	0	40	JBAB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](O)c3ccccc3)[C@@H]2SC1	1530585	OLVCFLKTBJRLHI-GHJWDPDVSA-N	462.513	-0.226	0	40	JBAB	biogenic,in-man
C(CN1CCOCC1)CN1CN(CCCN2CCOCC2)CN(CCCN2CCOCC2)C1	19318948	VADQIACNJVNDKK-UHFFFAOYSA-N	468.687	-0.055	0	40	JBAB	in-vitro
Cc1ccc(OC[C@H](O)Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	20502589	QSMPTOCNBYXGPD-MRXNPFEDSA-N	458.519	-0.714	0	40	JBAB	
O=C(OCC1=C[C@H](O)[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12)c1ccccc1	31156316	LPLWWIHUJXWQSS-RZMQHJJRSA-N	450.440	-0.937	0	40	JBAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)cc1	9576574	JOTVOLODMRFUKG-IBGZPJMESA-N	482.559	-0.323	0	40	JBAB	
C[C@@H]1[C@@H](NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)N(c2ccccc2)N1C	16608236	ZWSOWFCPQXREEA-IUODEOHRSA-N	471.543	-0.170	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1C	9489540	XDJJXDWFAGMJKK-SFHVURJKSA-N	465.532	-0.130	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F	22628495	ATBDDKCYMYKHIJ-SFHVURJKSA-N	490.529	-0.343	0	40	JBAB	
COc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1S(=O)(=O)N1CCOCC1	35338870	OOJUHZGBPKVSBS-UHFFFAOYSA-N	466.560	-0.248	0	40	JBAB	
Cc1nc2cc(C(=O)N3C[C@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@@](C)(O)C[C@@H](O)C3)ccc2n1C	257266120	MBQWBTBTQBNLDP-SKDDIYDISA-N	495.540	-0.172	0	40	JBAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)c(=O)n2C	9715156	QGQANYUEMBVMTB-UHFFFAOYSA-N	486.554	-0.545	0	40	JBAB	
COC(=O)C1=C(N)n2c(s/c(=C/c3ccncc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccncc1	13635634	HPEWXRKZLNAQBT-ATGUSINASA-N	450.476	-0.050	0	40	JBAB	
COC(=O)c1nnn(C2CCN(S(=O)(=O)c3cccc(S(N)(=O)=O)c3)CC2)c1C(=O)OC	40151521	KLCIVYARMDGPNR-UHFFFAOYSA-N	487.516	-0.476	0	40	JBAB	
CCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCS(=O)(=O)C1	10734068	WNHZYLWRIOHQQC-INIZCTEOSA-N	474.557	-0.100	0	40	JBAB	
CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(C)c(O)nc1=O)CO2	257249310	JHQFNBBPCPNMAZ-SPEDKVCISA-N	479.578	-0.035	0	40	JBAB	
CS(=O)(=O)NCC(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2	643566020	NVCNRLYBEVGTEK-DLBZAZTESA-N	469.560	-0.992	0	40	JBAB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](O)c3ccccc3)[C@H]2SC1	3977816	OLVCFLKTBJRLHI-DETPVDSQSA-N	462.513	-0.226	0	40	JBAB	biogenic,in-vitro
CCNc1nc(NC(C)C)nc(SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)n1	12501644	WDLCRTLULMGVMR-WDEREUQCSA-N	486.555	-0.907	0	40	JBAB	in-vivo
CO[C@H]1CN(C(C)=O)CCCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCOC[C@H](O)[C@@H]1O	643584897	MHUUILWVPSYXIE-MLCQCVOFSA-N	481.590	-0.124	0	40	JBAB	
COC(=O)[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@H]1OC(C)=O	4822899	OJWBHWIISIGXNW-JEJJNBGPSA-N	451.392	-0.726	0	40	JBAB	
NC(=O)C1CCN(C[C@@H](O)COc2ccc(OC[C@H](O)CN3CCC(C(N)=O)CC3)cc2)CC1	8834682	DASWFEKFOJEUKP-WOJBJXKFSA-N	478.590	-0.439	0	40	JBAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1n[nH]c(=O)n1Cc1ccccc1	16804148	UPQSQRSEKZRHRB-HNNXBMFYSA-N	467.573	-0.136	0	40	JBAB	
COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccn3)CC2)cc1	20465625	KZIYWOOHZNKWKS-XMGTWHOFSA-N	478.571	-0.320	0	40	JBAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccn3)CC2)cc1	20465631	JQKLSHCHNKBJSV-XMGTWHOFSA-N	462.572	-0.020	0	40	JBAB	biogenic,in-vitro
O=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1	22628514	PRKHYAHAJGQTHN-HNNXBMFYSA-N	460.578	-0.560	0	40	JBAB	
Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCOCC1	13139959	VRUQZCXXLFFXGG-UHFFFAOYSA-N	482.515	-0.172	0	40	JBAB	
CC(=O)c1ccc(NC(=O)N2CCN(S(C)(=O)=O)[C@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1	5434150	WJUIFRVFJAFOSU-IRXDYDNUSA-N	465.532	-0.238	0	40	JBAB	biogenic,in-vitro
CCN(C(=O)COC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21)[C@@H]1CCS(=O)(=O)C1	9666420	UNHJOEZNSCQRLO-QWHCGFSZSA-N	457.530	-0.308	0	40	JBAB	
C[C@@H](NC(=O)C1CC1)C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	13006138	LAXZJSQGSJUOOC-OAHLLOKOSA-N	451.549	-0.334	0	40	JBAB	
CC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	575416527	CJADKMQRNXPXHZ-YUAHOQAQSA-N	450.423	0.095	0	40	JBAB	in-vitro
CC(=O)N1CCN([C@H]2CCN(C(=O)COc3ccc(S(N)(=O)=O)cc3C)CC[C@@H]2O)CC1	257230185	GBFHQGNDWBJXTE-OALUTQOASA-N	468.576	-0.463	0	40	JBAB	
COCCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@H]1CCS(=O)(=O)C1	8757398	VRCZOLUSQNLKLP-JXFKEZNVSA-N	491.530	-0.909	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1C	22628498	DUVWMJMFECMLSO-HXUWFJFHSA-N	498.602	-0.305	0	40	JBAB	
NC(=O)N1CCC(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)CC1	24979741	MPOKOCYYKIEOOE-UHFFFAOYSA-N	466.564	-0.458	0	40	JBAB	
Cn1c(=O)c2c(nc(CCCCCc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n2C)n(C)c1=O	1653002	ZPKSNVULVBWGOI-UHFFFAOYSA-N	456.507	-0.790	0	40	JBAB	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4824519	RTCWNSKNDIMYBP-IGXMBVBOSA-N	471.474	-0.541	0	40	JBAB	
CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9600337	HHTVXBLURXSPDQ-SFHVURJKSA-N	470.548	-0.621	0	40	JBAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)CC2)cc1	12854920	JDNQJNVZDIUCON-UHFFFAOYSA-N	485.522	-0.019	0	40	JBAB	
CN1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@]3(O)CCN(c4cnccn4)C3)cc2)CC1	257271964	NAMWFUWWGVSMOO-OAQYLSRUSA-N	460.560	-0.216	0	40	JBAB	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(O)[C@@H]2[C@@H](O)[C@H](C[C@H]24)[C@H](OC)[C@H]1O	249685229	FPECZWKKKKZPPP-SJUYMUTBSA-N	453.576	-0.527	0	40	JBAB	biogenic
O=C1O[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)[C@@H](C(=O)O)/C1=C/c1ccc(O)cc1	253529517	FBYUVKSLELLKPY-MTWRGDDWSA-N	488.445	-0.047	0	40	JBAB	biogenic,in-vitro
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)N1	643550601	CNJKUUVGRJEDOI-HRCADAONSA-N	462.503	-0.067	0	40	JBAB	
O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCNC2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586590	VDLJYDSOTNXHBK-VXSCBNMQSA-N	481.565	-0.011	0	40	JBAB	
CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(C)[C@H]1CCS(=O)(=O)C1	13732534	VIXYQCIXJFHGBL-ZDUSSCGKSA-N	466.559	-0.041	0	40	JBAB	
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(O)O)cc1	584577528	LIXLEQHFKFFOEP-ZDUSSCGKSA-N	456.463	-0.506	0	40	JBAB	
O=C(CN1NS(=O)(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9513851	OFNBHXMZSMMVNU-UHFFFAOYSA-N	480.524	-0.005	0	40	JBAB	
C[C@]1(O)CC2(CCN(C(=O)COCC(=O)O)CC2)OC[C@@H]1n1cc(Br)c(O)nc1=O	257299136	ROWPUDCXCPKJLI-SJCJKPOMSA-N	490.307	-0.114	0	40	JBAB	
CC(=O)N1CC(C(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)C1	643565727	IMEXLTJBIVDDNT-VQTJNVASSA-N	459.543	-0.063	0	40	JBAB	
NCCCC(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1	643586531	NOZABOLWTZMPJR-QKNQBKEWSA-N	455.527	-0.272	0	40	JBAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCCCC2)CC(=O)N[C@@H](CO)C1=O	643567861	AHYPMWCEMBWQHX-OALUTQOASA-N	489.573	-0.895	0	40	JBAB	
CCN(C(=O)COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21)[C@@H]1CCS(=O)(=O)C1	16050751	UNHJOEZNSCQRLO-CHWSQXEVSA-N	457.530	-0.308	0	40	JBAB	
CCCCN1C(=O)C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1=O	24781350	CCUVNRIUNONICN-UHFFFAOYSA-N	494.526	-0.118	0	40	JBAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)Nc1nnc(CC(=O)N2CCOCC2)s1	245227475	OIVYXJXRHUCKAE-OIXHTRDQSA-N	457.512	-0.069	0	40	JBAB	
CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9600338	HHTVXBLURXSPDQ-GOSISDBHSA-N	470.548	-0.621	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1	22610817	QIOYKOBCTCWPBH-SFHVURJKSA-N	454.549	-0.703	0	40	JBAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	575425916	IZHCDKDVWJKSFQ-LSDHHAIUSA-N	495.601	-0.477	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1C	10619839	SYUVJGDMWKGCPW-WBVHZDCISA-N	451.501	-0.432	0	40	JBAB	
CC(=O)N1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586603	WJSAOAZTKNUJCO-KZKAQZJJSA-N	476.574	-0.392	0	40	JBAB	
O=C([C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	14068400	XFJIIXCXZSXGBG-DOTOQJQBSA-N	466.585	-0.069	0	40	JBAB	
CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	17421410	HLIXOCXUWGDBNP-CYBMUJFWSA-N	455.431	-0.021	0	40	JBAB	biogenic,in-vitro
Cn1c([C@@H]2CCCN(S(C)(=O)=O)C2)nn(CC(=O)NCc2ccc3c(c2)OCO3)c1=O	23141143	FSCAMGCZJDLHHU-CQSZACIVSA-N	451.505	-0.234	0	40	JBAB	
Cn1cc(S(=O)(=O)NCCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)n(C)c1=O	32810019	ATDUNMFKPBCLEN-UHFFFAOYSA-N	476.481	-0.402	0	40	JBAB	
Cn1c(=O)c2c(ncn2CCOC(=O)[C@@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)n(C)c1=O	108758008	KOJIWTRYNSCCFV-HOCLYGCPSA-N	473.461	-0.680	0	40	JBAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O	12746040	KXCNDACHFAUVCI-JXFKEZNVSA-N	473.515	-0.393	0	40	JBAB	
O=C1N=c2ccc(Br)cc2=C1NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1	205053890	MGVTZZFPHIZYPT-UHFFFAOYSA-N	489.334	-0.808	0	40	JBAB	
CC(=O)NCC(=O)N1CCCOc2ccccc2CCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1	1615152426	BHPCFCZPSYARTG-DAVBRLECSA-N	468.547	-0.783	0	40	JBAB	
COc1c2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)O[C@@H](C(C)(C)O)C2	31158241	XIUVHOSBSDYXRG-IHGRRFEYSA-N	468.455	-0.808	0	40	JBAB	biogenic,in-vitro
O=C(/C=C/c1ccccc1)OCC1=C[C@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]12	34707521	CVCVKDKFYYUQSF-DPIMPZCESA-N	476.478	-0.537	0	40	JBAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)CC1	12996034	APBCVBCDNZJHLC-UHFFFAOYSA-N	478.531	-0.176	0	40	JBAB	
COCc1c(C(=O)N[C@@H]2CO[C@H](Cn3c(=O)nc(O)c4ccccc43)[C@@H](O)[C@H]2O)noc1C	1615116379	BLNOZRXPGZMBEB-LFVTVUPYSA-N	460.443	-0.536	0	40	JBAB	
C[C@@H]1NC(=O)C[C@@H](C(=O)NCCN2CCCC2=O)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O	643565870	LZUBBKQKPVZYPT-SCTDSRPQSA-N	499.568	-0.198	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1	22628518	PRKHYAHAJGQTHN-OAHLLOKOSA-N	460.578	-0.560	0	40	JBAB	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@@H](c4c(O)n(C)c(=O)n(C)c4=O)N(C[C@@H]2O)[C@H]3C1)OCO5	35361874	WUGZVVSUKLMSKB-VHBHIYPTSA-N	455.467	-0.121	0	40	JBAB	
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCN2CCOCC2)n(C)c1=O	22474816	DRWGHUSFGABLOF-UHFFFAOYSA-N	485.545	-0.683	0	40	JBAB	
NOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O	214945542	JLSWXOZSYBQIRJ-UHFFFAOYSA-N	457.517	-0.516	0	40	JBAB	
O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9950936	TWBQBAAARUKJFE-UHFFFAOYSA-N	494.551	-0.212	0	40	JBAB	
CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O	13040487	ZYFRLGGWENLQDS-UHFFFAOYSA-N	453.496	-0.143	0	40	JBAB	
CCCCN(C(=O)CN1CCCN(S(C)(=O)=O)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O	30703300	MJOLXCHFHDRWQN-UHFFFAOYSA-N	458.585	-0.371	0	40	JBAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1	35307663	FYMUTHPSBQROLG-UHFFFAOYSA-N	488.574	-0.443	0	40	JBAB	
COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)N2CCOCC2)CC1	20465502	FXNHQLSDXAFDOX-IVAOSVALSA-N	450.536	-0.652	0	40	JBAB	biogenic,in-vitro
O=C(O)C[C@](O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)C(O)=C2O)cc1)C(=O)O	1560406084	MBBGMWLITLHCQJ-KYWVKHOJSA-N	458.372	-0.805	0	40	JBAB	
CN1C(=O)c2nc(=N)nc(O)n2C[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	504207937	AFIMZPFBSYESNQ-OLZOCXBDSA-N	473.446	-0.923	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2COC3(CCN(C(=O)[C@@H]4CCCN4)CC3)C[C@@]2(C)O)n(C)c1=O	585285709	MAXJNRHLWCUOQB-PDSXEYIOSA-N	460.535	-0.741	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@@H](n2c(F)c(C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4428197	ISDJRPUQBLTQOD-BHDXSGHGSA-N	474.394	-0.760	0	40	JBAB	
Cn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1[C@H]1CCS(=O)(=O)C1	8777534	JELDJUAREGKIKS-LBPRGKRZSA-N	455.562	-0.003	0	40	JBAB	
CCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc12	12892517	NQNQVDSDHNAVHV-LRGYGIHKSA-N	453.488	-0.673	0	40	JBAB	biogenic
O=C(COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)N[C@@H]1CCS(=O)(=O)C1	8825579	WZBJPGKKHWVGGY-SNVBAGLBSA-N	456.901	-0.006	0	40	JBAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	14238104	DWNZYSQRSXXHQY-LJQANCHMSA-N	485.628	-0.029	0	40	JBAB	
O=C1C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCCNC(=O)[C@H](CO)N1	643565639	LDRNZFJOCPEVCT-PMACEKPBSA-N	482.537	-0.090	0	40	JBAB	
NC(=O)[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12913413	IUXZXNGKFPDAHG-MRXNPFEDSA-N	452.533	-0.370	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccn2)cc1OC	9489740	GOFDOTONLFBKNQ-SFHVURJKSA-N	464.500	-0.122	0	40	JBAB	
O=CN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(Br)cc2)CC1	20802866	PXLXVCZYRJNTRS-INIZCTEOSA-N	466.336	-0.121	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1	12898687	AKRCJSJZWQTTTQ-INIZCTEOSA-N	482.584	-0.007	0	40	JBAB	
O=C1O[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)[C@@H](C(=O)O)/C1=C/c1ccc(O)cc1	253529518	FBYUVKSLELLKPY-ORRBMYJJSA-N	488.445	-0.047	0	40	JBAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	14114674	NWUBVFTXNGLSQE-KRWDZBQOSA-N	471.601	-0.039	0	40	JBAB	
CN(C(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	22932244	RCKIOLXQYGDNNE-UHFFFAOYSA-N	497.600	-0.240	0	40	JBAB	
O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c2)oc2cc(O)cc(O)c12	13424741	OIUBYZLTFSLSBY-FZNLLOFWSA-N	464.379	-0.539	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2c(F)c(C)c(O)nc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	253501013	ISDJRPUQBLTQOD-IBTNMTNLSA-N	474.394	-0.348	0	40	JBAB	
COc1ccc([C@]2(O)c3cc(OC)cc(OC)c3C(=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	1772591159	JONAMHYJFNUGKA-GACXLRMBSA-N	492.477	-0.670	0	40	JBAB	
COCCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CCCN2S(C)(=O)=O)sc(C(N)=O)c1C	9544975	NXPAVHTUPGVQLZ-NSHDSACASA-N	491.544	-0.136	0	40	JBAB	
COc1ccc(CC(=O)N[C@@H](C)C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1	58152040	RLLRUVGJDKCYOB-HNNXBMFYSA-N	455.533	-0.378	0	40	JBAB	
CC(C)[C@]1(O)[C@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@@]4(O)O[C@]5([C@H](O)[C@@H](C)CC[C@@]35O)[C@]2(O)[C@]41C	100136845	JJSYXNQGLHBRRK-NNIQSCPPSA-N	493.553	-0.188	0	40	JBAB	in-vitro
CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1	15307269	VAOWFBIAKCKHTP-MBMVNNNZSA-N	451.392	-0.598	0	40	JBAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)N1CCOCC1	35403946	FPQDFOKFQJFDBL-RRHLHDAOSA-N	460.508	-0.272	0	40	JBAB	
CC(C)NC[C@@H](O)COc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	21981339	GCESUDQAKCEBSY-NKPGICDVSA-N	451.472	-0.152	0	40	JBAB	in-vitro
CS(=O)(=O)N1CCN(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)CC1	22419241	JTEMLAJBYUXNDS-UHFFFAOYSA-N	480.572	-0.112	0	40	JBAB	
CNCCOc1ccc(C(=O)N2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(C)=O)CC2)cc1	643586587	USXWSJCGRLNJSO-BHDDXSALSA-N	467.563	-0.531	0	40	JBAB	
CN(CC(=O)N1CCOCC1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	35392902	CNTKDZSIOHEWHZ-UHFFFAOYSA-N	496.586	-0.529	0	40	JBAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	8778282	LDZYYVXOKDUGJB-CQSZACIVSA-N	477.547	-0.735	0	40	JBAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCN2CCOCC2)c(C)c1	22610719	WGBNXTQCGASEJM-LJQANCHMSA-N	482.603	-0.086	0	40	JBAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1	9335413	HEZSXPVGOUNERR-UHFFFAOYSA-N	454.896	-0.024	0	40	JBAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1C	12634564	JGFOKEAJWHLVLK-UHFFFAOYSA-N	464.500	-0.464	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@]3(C)CCS(=O)(=O)C3)CC2)cc1OC	13101934	QXVRTSHGRBNABR-LJQANCHMSA-N	475.589	-0.297	0	40	JBAB	
COCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	16025102	LBUKUGGBXQRUOG-IUWMUCMRSA-N	451.277	-0.309	0	40	JBAB	
CNC(=O)c1nn(CN2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c(=O)c2ccccc12	23195200	VMTPKZUGQSXOAS-HZPDHXFCSA-N	478.575	-0.315	0	40	JBAB	
CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)N2CCNC(=O)C2)NC(=O)c2ccccc2OCCN(C)C1=O	643565717	IHLPSFMZIPIUOY-WJPUGNRLSA-N	487.557	-0.485	0	40	JBAB	
CC1(C)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C1=O	9127351	GTKSYVJWCBUJEV-UHFFFAOYSA-N	495.558	-0.187	0	40	JBAB	
Nc1c(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(=O)[nH]c(=O)n1C1CC1	9712725	DRODXAFEFQDRLL-UHFFFAOYSA-N	467.529	-0.155	0	40	JBAB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2cccnc2)[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H]1OC(C)=O	35230058	KPHVVOCFQZKIDF-YXRUOGEQSA-N	482.442	-0.479	0	40	JBAB	
O=S1(=O)CCN(Cc2cn(C[C@H]3C[C@@H](NCc4ccc(F)cc4)[C@H](O)[C@@H]3O)nn2)CC1	225501210	TZEQKMGOMSLKKZ-XLNTUCKNSA-N	453.540	-0.452	0	40	JBAB	biogenic,in-vitro
O=C(Nc1ccccc1)N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O	225504155	YZICIVHISWPOIH-AXUOBQJMSA-N	464.548	-0.560	0	40	JBAB	biogenic,in-vitro
Cn1c(=O)c2ncn([C@@H]3CN(C(=O)c4ccc(OCCN5CCCC5)cc4)C[C@H]3O)c2n(C)c1=O	257298251	RKWRCBPSHMEGHZ-RTBURBONSA-N	482.541	-0.034	0	40	JBAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1	19067224	WBXGUAHVHFDRSW-UHFFFAOYSA-N	486.547	-0.229	0	40	JBAB	
CN(C)S(=O)(=O)N1CCN(Cc2ccccc2CN2CCN(S(=O)(=O)N(C)C)CC2)CC1	40156918	UNMXMAKVPSSOSV-UHFFFAOYSA-N	488.680	-0.465	0	40	JBAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3ccc(Br)cc3)[C@@H]2C1	575420534	CMTRQGBKRNTSTN-KPWCQOOUSA-N	485.403	-0.626	0	40	JBAB	
C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	9109116	UDMIBFOAZFYZRN-KKXDTOCCSA-N	495.492	-0.577	0	40	JBAB	biogenic
CNC(=O)NC(=O)COC(=O)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C	9125230	XYCRIZWILPNKFK-QGZVFWFLSA-N	484.531	-0.539	0	40	JBAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)NC4(CCCC4)C3=O)CC2)cc1	14183459	QUUYPVURVGQKTC-UHFFFAOYSA-N	463.516	-0.517	0	40	JBAB	
C[C@@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21	585284439	FROZKTHBZQUNRJ-ARGWCVDVSA-N	461.571	-0.479	0	40	JBAB	
CS(=O)(=O)N1CCN(C(=O)N2CCOCC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1	4277903	RPRCACRUEHJRBY-DLBZAZTESA-N	473.596	-0.675	0	40	JBAB	biogenic,in-vitro
CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@]5([C@@H](O)[C@@H](C)CC[C@]35O)[C@]2(O)[C@@]41C	1529084312	JJSYXNQGLHBRRK-AMGXPFCXSA-N	493.553	-0.188	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2cccnc2)cc1OC	9489741	NEIFDWQDXOLTIG-GOSISDBHSA-N	464.500	-0.122	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1C	22610756	BHOTUBWBOLQUSM-LJQANCHMSA-N	484.575	-0.695	0	40	JBAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1	35310581	ZFHMFTFOHIYGDI-UHFFFAOYSA-N	468.536	-0.116	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccco2)N2CCOCC2)cc1	22769441	ZPUADVCVQZCBNF-KRWDZBQOSA-N	450.517	-0.225	0	40	JBAB	
O=C1C[C@H](n2nnn(CCn3nnn([C@H]4CC(=O)[C@@H]5OC[C@H]4O5)c3=S)c2=S)[C@H]2CO[C@H]1O2	105899129	TVNXNJLMGVNNBY-PXNQESDJSA-N	482.504	-0.857	0	40	JBAB	
CCN1CCN(N[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O	8739989	DMJJPMGZQFOKEW-LDNFRZNASA-N	489.554	-0.445	0	40	JBAB	biogenic
O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	9577103	UVJSJXPYHGPVRC-SFHVURJKSA-N	470.523	-0.192	0	40	JBAB	
Cn1c(=O)c2c(nc(NCCN3CCOCC3)n2C[C@@H](O)COc2ccccc2)n(C)c1=O	23115139	UEGNBLVLNBAQMG-MRXNPFEDSA-N	458.519	-0.382	0	40	JBAB	
O=C(O)CNS(=O)(=O)c1ccc(OCCOc2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1	4769284	NGRKKNMTPCTANG-UHFFFAOYSA-N	488.496	-0.130	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN2CCOCC2)cc1C	22628510	RMXCZJQKBFVMBK-IBGZPJMESA-N	484.575	-0.695	0	40	JBAB	
Cn1cc(CNC(=O)c2c(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)cnn2C)cn1	2806287	PCOKPTDDLOTWLZ-HNNXBMFYSA-N	489.562	-0.144	0	40	JBAB	
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(CC(=O)N2CCCC2)CC1	12997595	HROIMVFVNHIHQH-MRXNPFEDSA-N	484.648	-0.349	0	40	JBAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)CC1	57358679	ZWPIUSBUTFPZAL-UHFFFAOYSA-N	466.520	-0.362	0	40	JBAB	
COc1ccccc1CC(=O)N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@@H](O)[C@H]1O	1615122086	XFDLOWJEVSHYAI-DPDLHNOKSA-N	455.467	-0.041	0	40	JBAB	
O=C(CN(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1)CN(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	575422666	MOHZPAZIGKHRLS-UKAVVXHISA-N	492.660	-0.108	0	40	JBAB	
N=c1ccn([C@@H]2OC(CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)=C[C@H]2O)c(O)n1	1848439788	DGUQXKKDZHTKIE-HTRCEHHLSA-N	465.141	-0.815	0	40	JBAB	in-vitro
COc1ccc([C@@H]2COc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3[C@H]2O)c(O)c1OC	2060989893	JTRBZHFVAAWBNR-QBTALQQHSA-N	480.466	-0.202	0	40	JBAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1	12991200	GSFIZHQNIINWPT-QGZVFWFLSA-N	496.586	-0.482	0	40	JBAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3ccc4ccccc4c3)[C@@H]2C1	575420885	GCUYQBOIPVHFFO-XMTFNYHQSA-N	456.567	-0.235	0	40	JBAB	
CC(=O)N[C@@H]1[C@@H](Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	4705872	KGJQEARCAAWMOO-OYSTVDSJSA-N	481.531	-0.750	0	40	JBAB	
COc1cc(C(=O)OCCCn2c(=O)c3c(ncn3C[C@@H](O)CO)n(C)c2=O)cc(OC)c1OC	8740306	ONTQMSWAESLKGY-CQSZACIVSA-N	492.485	-0.477	0	40	JBAB	biogenic
COc1ccc(OC[C@@H](O)Cn2c(NCCN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	23115125	XUUGFJIZMTYJOZ-HNNXBMFYSA-N	474.518	-0.384	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2ncc(=O)n(Cc3ccccc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101995838	QCGYEFHYQACXPY-NBYUQASBSA-N	461.427	-0.223	0	40	JBAB	
Nc1nc(=O)c2c([nH]1)NC=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O	169748282	OWYGALWYBAVELB-ZDUSSCGKSA-N	471.430	-0.258	0	40	JBAB	
CS(=O)(=O)N1CCC[C@H](C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	260890903	UURLWCLRKQMQBO-INIZCTEOSA-N	475.589	-0.126	0	40	JBAB	
O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	14068398	XFJIIXCXZSXGBG-RDJZCZTQSA-N	466.585	-0.069	0	40	JBAB	
O=C1C[C@@H](n2nnn(CCn3nnn([C@@H]4CC(=O)[C@@H]5OC[C@@H]4O5)c3=S)c2=S)[C@H]2CO[C@@H]1O2	101624383	TVNXNJLMGVNNBY-YIDOWPQCSA-N	482.504	-0.857	0	40	JBAB	
O=S1(=O)C[C@@H]2[C@H](C1)N[C@@H]1CS(=O)(=O)C[C@@H]1N2S(=O)(=O)c1cccc2cccnc12	575426584	WLIDLINHAGDGFB-PYHGIMPFSA-N	457.555	-0.840	0	40	JBAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2)CC1	24602217	CEXRJGTVGXOWBM-IBGZPJMESA-N	498.627	-0.516	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@H]2CC3(CCN(C(=O)[C@@H]4CCCN4)CC3)OC[C@]2(C)O)n(C)c1=O	585286318	PSSFWOJYCFLVFB-GXZWQRSESA-N	460.535	-0.741	0	40	JBAB	
CC1=C(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1	12656240	MVTBNUVSVHMJEH-YYFZDKIDSA-N	488.570	-0.264	0	40	JBAB	biogenic
Cn1c(=O)c2c(ncn2CC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)n(C)c1=O	33498825	BNTXSSVDMYUFJS-MDWZMJQESA-N	469.483	-0.319	0	40	JBAB	
CC(=O)NC1=CCN([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)=N1	5371833	OOHIITMXGVAQIS-RANZSIQMSA-N	455.420	-0.650	0	40	JBAB	
COc1cc(C(=O)OCCCn2c(=O)c3c(ncn3C[C@H](O)CO)n(C)c2=O)cc(OC)c1OC	8740305	ONTQMSWAESLKGY-AWEZNQCLSA-N	492.485	-0.477	0	40	JBAB	biogenic
O=C1C[C@H](n2nnn(CCn3nnn([C@@H]4CC(=O)[C@@H]5OC[C@@H]4O5)c3=S)c2=S)[C@H]2CO[C@@H]1O2	100145302	TVNXNJLMGVNNBY-IIHWMTQVSA-N	482.504	-0.857	0	40	JBAB	
COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	139704735	ZAZPQJAJSIUIEY-KVIJGQROSA-N	455.416	-0.167	0	40	JBAB	
C[C@H](NC(=O)C1CC1)C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	13006139	LAXZJSQGSJUOOC-HNNXBMFYSA-N	451.549	-0.334	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)c3ccc4c(c3)ncn4C)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O	257318749	VPFDEEILOZROFW-DJKDLEHESA-N	481.513	-0.481	0	40	JBAB	
NS(=O)(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1	12977795	PKLUJTMFCJCBKZ-UHFFFAOYSA-N	481.600	-0.506	0	40	JBAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1	12991204	GSFIZHQNIINWPT-KRWDZBQOSA-N	496.586	-0.482	0	40	JBAB	
O=C(O)[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O	38401488	FNTJVYCFNVUBOL-BJQFSTQPSA-N	462.363	-0.152	0	40	JBAB	endogenous,in-man
CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N[C@H]3CN[C@@H](C3)C(=O)NC[C@H]1O2	514287487	GALZUAPOHXXZAV-ORPDJEOSSA-N	466.560	-0.489	0	40	JBAB	
C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O	8970390	UDMIBFOAZFYZRN-BVGQSLNGSA-N	495.492	-0.165	0	40	JBAB	biogenic
CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2cc(S(N)(=O)=O)ccc21	9126845	MWYAYJZHRKJICD-UHFFFAOYSA-N	452.518	-0.342	0	40	JBAB	
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	16051674	QFAADIRHLBXJJS-FITYOTRXSA-N	474.555	-0.954	0	40	JBAB	in-vitro
CC(C)[C@@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@](C)(O)CO2	585286897	WJFUULSZZSDVPA-ZSDSOXJFSA-N	462.551	-0.509	0	40	JBAB	
O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCN2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586526	MNZQJYSYRNGVMC-PLACYPQZSA-N	467.538	-0.258	0	40	JBAB	
CCn1c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9731693	ZOZMRLSQNQXOQN-UHFFFAOYSA-N	487.542	-0.128	0	40	JBAB	
CCN(CC)C(=O)CSc1nnc(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)n1N	22532956	VEVGGQOLHXDJDH-UHFFFAOYSA-N	481.608	-0.118	0	40	JBAB	
CC(=O)N1CCC(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(=O)c5cccn5C)CN4C(=O)[C@H]32)CC1	4201131	WEODXFRDLFIXLE-XEYPJELSSA-N	484.557	-0.918	0	40	JBAB	biogenic,in-vitro
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)C1=O	12746049	KXCNDACHFAUVCI-OXJNMPFZSA-N	473.515	-0.393	0	40	JBAB	
CN(C)C[C@@H]1OCCOCCO[C@H](CN(C)C)[C@@H](CN(C)C)OCCOCCO[C@@H]1CN(C)C	16940387	JUQIWQGTHFBLNJ-YCAMKHIRSA-N	492.702	-0.180	0	40	JBAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	2645301	GNHWWGYYFPEXQS-UHFFFAOYSA-N	486.506	-0.006	0	40	JBAB	
CCC[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)CO2	585292267	ZLYMVXGOYCLSON-PDSXEYIOSA-N	462.551	-0.365	0	40	JBAB	
NCCCC[C@@H](N)C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1	643586438	CBTBCVZTJMYROG-CIAFKFPVSA-N	498.596	-0.554	0	40	JBAB	
CC(=O)c1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1	4151683	CWOFIXSKWXOBHX-HUTLHSBBSA-N	464.519	-0.358	0	40	JBAB	biogenic,in-vitro
Cn1c(=O)c2c(ncn2CCCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)n(C)c1=O	9349254	YXEMFWMRGYJLBA-UHFFFAOYSA-N	480.572	-0.192	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc([C@H]3CC(=O)N(c4ccccc4)C3)o2)n(C)c1=O	62022967	DHVNZPNTFFWLAG-LBPRGKRZSA-N	464.442	-0.024	0	40	JBAB	
COc1ccc([C@@H]2COc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3[C@@H]2O)c(O)c1OC	2060989890	JTRBZHFVAAWBNR-HLSIUPNUSA-N	480.466	-0.202	0	40	JBAB	
C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)C[C@@H](C)O1	32895752	VOVDKNRGQNULKS-CHWSQXEVSA-N	459.550	-0.484	0	40	JBAB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	575426198	OHWHYVPLCMNLMD-NWDGAFQWSA-N	486.977	-0.092	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n(C)c1=O	9224131	WYZSYOSWQMIQML-UHFFFAOYSA-N	480.934	-0.380	0	40	JBAB	
CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	9600384	QODYAKDUYQVZNW-GOSISDBHSA-N	472.564	-0.375	0	40	JBAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)CC1	10664947	BEIVDPSEJRINRZ-UHFFFAOYSA-N	455.518	-0.378	0	40	JBAB	
Cn1c(=O)c2ncn([C@H]3CN(C(=O)COCc4nc5ccccc5n4C)C[C@@H]3O)c2n(C)c1=O	257326020	WVLQLPGVLFXDHZ-HOTGVXAUSA-N	467.486	-0.719	0	40	JBAB	
COc1ccc(C)cc1S(=O)(=O)N(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	575421350	JDZLNKWNEZAXTO-ZIAGYGMSSA-N	452.576	-0.127	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n(C)c1=O	9507356	BBBSOYMAAVLFOX-UHFFFAOYSA-N	462.488	-0.907	0	40	JBAB	
O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)NCc1ccc(CN2CCOCC2)cc1	23248390	VISZRUVJQNBKIC-UHFFFAOYSA-N	459.591	-0.389	0	40	JBAB	
CC(=O)N[C@@H](CCCCN)C(=O)N1CCC2(CC1)C[C@H](n1ccc(O)nc1=O)[C@@](C)(O)CO2	257338154	YWDRHXPLKDKDLD-FIKGOQFSSA-N	465.551	-0.344	0	40	JBAB	
O=C1O[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)[C@@H](C(=O)O)/C1=C/c1ccc(O)cc1	35458011	FBYUVKSLELLKPY-PYJLDYFOSA-N	488.445	-0.047	0	40	JBAB	biogenic,in-vitro
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)C(=O)NCCN2CCOCC2)cc1	222970375	ZGHXTVURBDGOIN-KRWDZBQOSA-N	470.592	-0.248	0	40	JBAB	
C[C@@H](Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1	77292528	VPLCRUFRMASDFW-AHRNWUJMSA-N	479.482	-0.377	0	40	JBAB	in-vitro
CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	101843570	RNPLSXLZRGPQCU-YPOKJENWSA-N	478.885	-0.815	0	40	JBAB	
CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1C(=O)Nc1cccnc1	2332242149	KVKVAMLLYODYCG-JYJNAYRXSA-N	452.537	-0.411	0	40	JBAB	
CC1=NN(CCN2CCOCC2)c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2[C@@H]1C	22535335	PSOJUUNKEAVGDG-QGZVFWFLSA-N	474.566	-0.682	0	40	JBAB	
C[C@@]1(O)CC2(CCN(C(=O)CC[C@H](N)C(=O)O)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21	585286255	PMOQYHVSUNXBID-AVCJSFLBSA-N	462.511	-0.744	0	40	JBAB	
COc1ccc([C@@H](CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCOCC2)cc1	12602586	HNKNEPFNIYWRRI-QGZVFWFLSA-N	456.503	-0.368	0	40	JBAB	
CC(=O)N[C@H]1[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O	31394683	FEMWMNCEGXUBRL-FGTAOJJYSA-N	459.429	-0.749	0	40	JBAB	in-vitro
COCC(=O)N1CCN(C(=O)Nc2ccc(C(C)=O)cc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	5434142	YMDUTPWIBKHVSV-ROUUACIJSA-N	459.503	-0.025	0	40	JBAB	biogenic,in-vitro
COC(=O)[C@@H](CC(C)C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	21391814	YRWJGAQLVZUVGF-LJQANCHMSA-N	497.618	-0.072	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CNS(=O)(=O)c3cnn(C)c3)CC2)cc1OC	32913631	DTSYIZHZTDNPTP-UHFFFAOYSA-N	487.560	-0.751	0	40	JBAB	
O=C(O)[C@H]1O[C@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@H](O)[C@H]1O	2061000099	JDOFZOKGCYYUER-TYZHSBRISA-N	462.363	-0.152	0	40	JBAB	
COC(=O)Cn1c(=O)c(C(=O)COC(=O)[C@H](NC(C)=O)C(C)C)c(N)n(Cc2ccccc2)c1=O	9493050	SEVHCINCRCYXSA-LJQANCHMSA-N	488.497	-0.300	0	40	JBAB	
CN(C)C[C@@H]1OCCOCCO[C@@H](CN(C)C)[C@@H](CN(C)C)OCCOCCO[C@H]1CN(C)C	104229308	JUQIWQGTHFBLNJ-NEWJYFPISA-N	492.702	-0.180	0	40	JBAB	
COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]2O)CC1	8627157	REMGAYDYKDXECK-IZZBFERCSA-N	450.536	-0.069	0	40	JBAB	biogenic,in-vitro
CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	169687154	RNPLSXLZRGPQCU-CWABUFFLSA-N	478.885	-0.815	0	40	JBAB	in-vitro
O=C(NCCN1CCOCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1	22628570	USBSXZJENDPTES-KRWDZBQOSA-N	474.967	-0.358	0	40	JBAB	
CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)NC(=O)N[C@H]1C	96320558	YGSLOVJBKNWDTM-NSHDSACASA-N	468.488	-0.015	0	40	JBAB	
COC[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N(C)CCOc2ccccc2C(=O)N1	643568493	ULBWFSCQCUPKME-SZMVWBNQSA-N	476.530	-0.860	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)n(C)c1=O	15181554	SWRJDPVNXUKKPK-UHFFFAOYSA-N	475.259	-0.053	0	40	JBAB	
COCCn1c(N2CCN(CC(=O)OCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	35997765	BRTXDEJBOXLEFR-UHFFFAOYSA-N	456.503	-0.065	0	40	JBAB	
COC[C@@H]1O[C@@H](O[C@@]2(COC)O[C@@H](COC)[C@@H](OC)[C@H]2OC)[C@@H](OC)[C@@H](OC)[C@H]1OC	4403089	RNUOORAGNGKJLZ-XHDMDGNCSA-N	454.513	-0.163	0	40	JBAB	
Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1	17000503	BKJRBJFAWQCYRB-CQSZACIVSA-N	484.473	-0.369	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNC(=O)C(=O)NCc1ccco1	8850534	AGCVFHPGQLOPEI-UHFFFAOYSA-N	464.500	-0.020	0	40	JBAB	
CCN(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1cccc2nsnc12)[C@H]1CCS(=O)(=O)C1	19076947	RLYGTVCQOIQAEU-RYUDHWBXSA-N	490.585	-0.063	0	40	JBAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	20032635	XZERZODINXVJGO-UHFFFAOYSA-N	457.530	-0.046	0	40	JBAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN2CCOCC2)c1	22628557	ZUHYJQMZECBXEX-LJQANCHMSA-N	468.576	-0.395	0	40	JBAB	
CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1C(=O)Cc1ccccc1	2332242190	PKLMFZLSACJYEL-BZSNNMDCSA-N	450.561	-0.269	0	40	JBAB	
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1	13434881	SUYVUBYJARFZHO-LYFYHCNISA-N	491.183	-0.600	0	40	JBAB	
COCCN(C(=O)C1CCN(c2ccc3nnnn3n2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	22962638	JNESFIWSLHDZGN-UHFFFAOYSA-N	486.537	-0.497	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)CCn3cnc4ccccc43)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O	257330937	XQRJZZJJTVLMCA-PQNFPLSNSA-N	495.540	-0.241	0	40	JBAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)[C@@H]2C1	575423612	GVFUULFPAJAFNL-KPWCQOOUSA-N	475.397	-0.082	0	40	JBAB	
COc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c(OC)c1	575426453	TZAHXXJJRQWXCH-STQMWFEESA-N	468.575	-0.427	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1OC	9518933	VLQXXBOPBBUUNK-LJQANCHMSA-N	495.558	-0.040	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccsc3C(=O)O)CC2)cc1C(N)=O	32885533	GYRGTIKLFWAZBA-UHFFFAOYSA-N	462.531	-0.421	0	40	JBAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	35379954	YGJHQSMBNOSSJG-QGZVFWFLSA-N	499.611	-0.058	0	40	JBAB	
O=C(O)[C@@H]1O[C@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@@H](O)[C@H](O)[C@H]1O	257463526	KHVMAMXQPVHXTJ-NREMWOSJSA-N	494.361	-0.741	0	40	JBAB	
CC(C)[C@]1(O)[C@H](OC(=O)c2ccc[nH]2)[C@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]5([C@H](O)[C@H](C)CC[C@@]35O)[C@@]2(O)[C@]41C	584567155	JJSYXNQGLHBRRK-FXKAWTGQSA-N	493.553	-0.188	0	40	JBAB	
Cc1ccc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	11401838	ZXOPOHSWPGONQE-MRXNPFEDSA-N	474.557	-0.182	0	40	JBAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1nnc(CC(=O)N2CCOCC2)s1	100466587	OIVYXJXRHUCKAE-BXFUYCDMSA-N	457.512	-0.069	0	40	JBAB	
CCOC(=O)c1nnsc1N/C(C(=O)OC)=C(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC	101385604	ZIFNDSJPULTVFL-NQLNTKRDSA-N	457.417	-0.001	0	40	JBAB	
COCC(=O)N1CCN(C(=O)C2CCNCC2)C[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O	12605021	NPIKUUZZICDIIY-NHCUHLMSSA-N	498.584	-0.634	0	40	JBAB	biogenic,in-vitro
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)NCCN1C(=O)CSC1=O	13109610	FNFUINZPHXEKNF-SNVBAGLBSA-N	454.486	-0.532	0	40	JBAB	
NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@@H](NS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1	4221810	GTDLAZLGAWBYHT-KYHPRHEASA-N	481.552	-0.635	0	40	JBAB	biogenic,in-vitro
Cn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)c3ccc4[nH]cnc4c3)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O	257298405	RLMCDTVNYUJJCJ-JWCWZOIMSA-N	467.486	-0.491	0	40	JBAB	
COc1cccc(C(=O)N2CCCN(C(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1	58407244	UUWZOHQOWVBZEW-UHFFFAOYSA-N	454.487	-0.183	0	40	JBAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1	9576765	LTJDZSYRGMJSKP-SFHVURJKSA-N	452.533	-0.331	0	40	JBAB	
COCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	16025103	LBUKUGGBXQRUOG-KTMFAHBVSA-N	451.277	-0.309	0	40	JBAB	
CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)cc1	54313937	DAHCRDCTZGPNLA-HXUWFJFHSA-N	494.556	-0.087	0	40	JBAB	
CNCCOc1cc(Cl)ccc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O	2037879541	COOVGYRYKKHGMR-HICWGWBUSA-N	458.899	-0.748	0	40	JBAB	
COc1ccc(OC)c(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	575425422	YZFBUHMAFGDIIE-QWHCGFSZSA-N	468.575	-0.427	0	40	JBAB	
NC(=O)CC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(C(=O)C2CC2)CC1	9076737	BQLNTYYEUFHVLZ-INIZCTEOSA-N	480.543	-0.549	0	40	JBAB	
C[C@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)C[C@@H](C)O1	23195156	IDCGQHVWMKFBNQ-GASCZTMLSA-N	485.588	-0.032	0	40	JBAB	
O=C1C[C@H](c2ccc(O)c(O)c2)Oc2c1ccc(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c2O	43465408	DGGOLFCPSUVVHX-MKUZGVDASA-N	450.396	-0.311	0	40	JBAB	
O=C(CCn1cncn1)N1CCCOc2ccccc2CCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1	1615157612	PFCBZMWOIRURFU-FAYOUJPWSA-N	492.573	-0.238	0	40	JBAB	
Cn1c(N)c(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(C)c1=O	3270625	QKJNMACAZRMPED-UHFFFAOYSA-N	494.526	-0.954	0	40	JBAB	
CCn1cnc2c1c(=O)n(CC(=O)N(C)CC(=O)N1CCOCC1)c(=O)n2Cc1ccccc1	8710071	OMTQYZSMTIIRHN-UHFFFAOYSA-N	468.514	-0.255	0	40	JBAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCCN(S(=O)(=O)c3ccc(F)cc3)CC1)c(=O)n2C	9156570	VZWRANJAGNEAIL-UHFFFAOYSA-N	478.506	-0.504	0	40	JBAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1n[nH]c(=O)n1Cc1ccccc1	16804146	UPQSQRSEKZRHRB-OAHLLOKOSA-N	467.573	-0.136	0	40	JBAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3ccc(Br)cc3)[C@@H]2C1	575420538	CMTRQGBKRNTSTN-XJFOESAGSA-N	485.403	-0.626	0	40	JBAB	
CN(C(=O)CC[C@@]1(c2ccc(F)cc2)NC(=O)NC1=O)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O	2037880147	IPVKPOCGWLCUTL-WBTYWQJWSA-N	461.494	-0.577	0	40	JBAB	
CCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@@]12C(=O)N(CC(N)=O)c1ccccc12	2212825	FXNNOKZJDGDDJJ-JOCHJYFZSA-N	473.438	-0.490	0	40	JBAB	
COc1nc2c(c(O)cn2[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C	5766351	ZDHKMXYHOOWJLT-KDQZPGIASA-N	453.404	-0.227	0	40	JBAB	
CCCCCCNCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	64549626	XWQXPIOHEBRBJA-UQEZQTQMSA-N	494.597	-0.698	0	40	JBAB	in-vitro
Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)N1CCN(C(=O)[C@H]3COc4ccccc4O3)CC1)C(=O)N2	101457189	KILJXDNDQUBGAB-XJKSGUPXSA-N	483.481	-0.979	0	40	JBAB	
Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)n(C)c1=O	3237832	OISIMJSSUVSXKB-UHFFFAOYSA-N	464.500	-0.120	0	40	JBAB	
COc1c2c(cc3c1OCO3)C[C@@H]([C@@H]1C(=O)NC(=O)N(C)C1=O)[C@@]1(C2)C(=O)NC(=O)N(C)C1=O	9234351	ADKBAWJVGWFRBU-ANFZBRINSA-N	472.410	-0.842	0	40	JBAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n(C)c(=O)n3C)CC2)cc1	24096946	GQUSXWBXEKOAOP-UHFFFAOYSA-N	450.517	-0.233	0	40	JBAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N2CCNC(=O)C2)NC(=O)c2ccccc2OCCN(C)C1=O	643565914	RUAKNWPITMNUKF-MSOLQXFVSA-N	487.557	-0.485	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	22628419	QGASQEOLUMKAIH-SFHVURJKSA-N	472.539	-0.483	0	40	JBAB	
C[C@H](NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-n2cc(C(N)=O)nn2)cc1	40105283	IBAQAGPWRCKUMH-LBPRGKRZSA-N	465.474	-0.619	0	40	JBAB	
CC(=O)N1CCC2(CC=CC[C@H]3CN(S(=O)(=O)N(C)C)CC[C@H]3NC(=O)CNC2=O)CC1	2037818707	QFLZNTYJDZDDRS-ZWKOTPCHSA-N	469.608	-0.306	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	3253676	ZWGOAXWVFXICTN-UHFFFAOYSA-N	480.499	-0.965	0	40	JBAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C2=O	9586438	JGFSBSFNDMEKLI-WSVYEEACSA-N	463.491	-0.471	0	40	JBAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C(=O)N2	20678082	JUXGCSTWQOOPAL-CQSZACIVSA-N	455.471	-0.417	0	40	JBAB	
CCNC(=O)NC(=O)CN(Cc1cccc(S(N)(=O)=O)c1)Cc1cccc(S(N)(=O)=O)c1	32824006	CUKVDQHHYKCUQF-UHFFFAOYSA-N	483.572	-0.171	0	40	JBAB	
CCN(CC)C(=O)/C(C#N)=C/c1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c([N+](=O)[O-])c1	22058315	QFIJKZUWSRMQEH-ZPSVYOLPSA-N	481.414	-0.653	0	40	JBAB	
COc1ccc(C[C@@H](N)C(=O)N(C)[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	53188914	VZPOYHASKSFENZ-CGTNEQSUSA-N	485.545	-0.452	0	40	JBAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCN2CCOCC2)c(C)c1	22610725	PVFKHDGQKHTWJT-GOSISDBHSA-N	468.576	-0.477	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](NC(=S)N2CCOCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	254819506	YHICQBYMVKLAMY-TXTZMMAHSA-N	476.504	-0.724	0	40	JBAB	
COc1ccc(C)cc1S(=O)(=O)N(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	575421349	JDZLNKWNEZAXTO-UONOGXRCSA-N	452.576	-0.127	0	40	JBAB	
COCCN(CC(=O)N(C)C)C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1	32915484	FIOILZVGFKBSOB-UHFFFAOYSA-N	454.549	-0.284	0	40	JBAB	
COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1OC	23148743	DFRSJJYQHYMCBI-UHFFFAOYSA-N	490.535	-0.025	0	40	JBAB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4403673	ASAUKXQBVMBWRJ-WXJALIKYSA-N	490.414	-0.867	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@@H](NC(=S)N2CCOCC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16321708	YHICQBYMVKLAMY-FLXSYLCISA-N	476.504	-0.724	0	40	JBAB	
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	27562814	FALUJJDDAGSLKQ-FSLVRNTJSA-N	496.274	-0.489	0	40	JBAB	
COc1ccc2occ([C@@H](c3n(CCO)c(C)c(C)[n+]3[O-])C3C(=O)NC(=O)NC3=O)c(=O)c2c1	524733890	ZZWMCUBGTWXTGH-MRXNPFEDSA-N	470.438	-0.040	0	40	JBAB	
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC2(CC1)C[C@H](n1ccc(O)nc1=O)[C@@](C)(O)CO2	585286934	YBFMERMCSYSERG-OLPIVMHESA-N	450.492	-0.996	0	40	JBAB	
Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O	23115173	FAOIGVPLJCCQBY-MRXNPFEDSA-N	492.964	-0.359	0	40	JBAB	
O=C1C[C@H](n2nnn(CCn3nnn([C@@H]4CC(=O)[C@@H]5OC[C@@H]4O5)c3=S)c2=S)[C@@H]2CO[C@@H]1O2	101624376	TVNXNJLMGVNNBY-FXNUXAMFSA-N	482.504	-0.857	0	40	JBAB	
NC(=O)C1CCN(C[C@H](O)COc2ccc(OC[C@H](O)CN3CCC(C(N)=O)CC3)cc2)CC1	8834683	DASWFEKFOJEUKP-BGYRXZFFSA-N	478.590	-0.439	0	40	JBAB	
O=C(NCc1ccncc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9489733	VOOQRLOULCXWKY-GOSISDBHSA-N	462.484	-0.368	0	40	JBAB	
C[C@@H](CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(O)COC(=O)C1	31167153	NXPCNLFQDUFGJK-IZVSDFDRSA-N	468.455	-0.913	0	40	JBAB	biogenic,in-vitro
COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)N2C1	15708167	IJUOVYMWRJOISP-OTWHNJEPSA-N	489.646	-0.438	0	40	JBAB	biogenic,in-vitro
COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1	61991203	QFXFFPSSRMRZBF-BEVDRBHNSA-N	470.526	-0.217	0	40	JBAB	biogenic
Cn1c(N)c(C(=O)COC(=O)CCCNS(=O)(=O)c2cccc3nsnc23)c(=O)n(C)c1=O	19077198	ZFMPCPMRGROVDX-UHFFFAOYSA-N	496.527	-0.845	0	40	JBAB	
O=C(NCCN1CCOCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F	22610914	KYMSCZAMQMTYIF-QGZVFWFLSA-N	476.502	-0.734	0	40	JBAB	
CC1=C(CC[C@H](C)O[C@H]2O[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1	1534685679	UVQIAWUKMXIJAO-SWJKIZMYSA-N	490.590	-0.039	0	40	JBAB	
O=C(CN1CCSC1=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	24574075	HOPPGOMCNKSVDX-UHFFFAOYSA-N	455.562	-0.080	0	40	JBAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC2)cc1	12864363	GTXWUSJPRVUSBI-BBRMVZONSA-N	468.532	-0.655	0	40	JBAB	biogenic
COc1ccc([C@H]2COc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3[C@@H]2O)c(O)c1OC	2060989891	JTRBZHFVAAWBNR-NRZLDNNESA-N	480.466	-0.202	0	40	JBAB	
Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)n(C)c1=O	12603779	FMCGLESIOUNWLP-UHFFFAOYSA-N	494.505	-0.378	0	40	JBAB	
COc1ccc(S(=O)(=O)NCCNC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	22971561	KDZDYCAFBAHWOK-ZDUSSCGKSA-N	472.545	-0.745	0	40	JBAB	
CCN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1	95949563	PHACBXJYCURUCH-KUHUBIRLSA-N	471.557	-0.107	0	40	JBAB	
CC(=O)N[C@H](CC(N)=O)C(=O)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1	643555595	CCXLJQBKMIQWQZ-WZONZLPQSA-N	460.531	-0.114	0	40	JBAB	
COC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C(=O)OC)[C@H]1c1cccnc1	6546390	AFRZVJRINSHQDZ-MZLJFPOFSA-N	450.476	-0.050	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN2CCOCC2)cc1	22610905	HXBBNGRVXPGIHP-SFHVURJKSA-N	454.549	-0.703	0	40	JBAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1C	9630795	KPRDEFQLXZUOGN-UHFFFAOYSA-N	456.521	-0.135	0	40	JBAB	
CCCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@H]1CCS(=O)(=O)C1	12745912	POMIWOXHCMLJBM-JXFKEZNVSA-N	475.531	-0.145	0	40	JBAB	
COc1ccc([C@]2(O)c3cc(OC)cc(OC)c3C(=O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	1772591160	JONAMHYJFNUGKA-SEWXVSDPSA-N	492.477	-0.670	0	40	JBAB	
COc1cc2oc(=O)ccc2c(OC)c1C[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31166210	YVMUBJPWZKUGBC-OOBAEQHESA-N	470.471	-0.691	0	40	JBAB	biogenic,in-vitro
CCOC(=O)/C=c1/s/c(=C\c2ccc(C(=O)OC)cc2)c(=O)n1CC(=O)N1CCOCC1	96792879	FPQDFOKFQJFDBL-YLRSGACBSA-N	460.508	-0.272	0	40	JBAB	
CC(C)[C@H]1NC(=O)C[C@@H](C(=O)N2CCN(C)CC2)NC(=O)c2ccccc2OCCNC1=O	643562602	VATGDCGXOFMXQX-FXAWDEMLSA-N	459.547	-0.402	0	40	JBAB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](Nc2ncnc3[nH]cnc23)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4901357	LQANAMNEFHQXNZ-AIIJBHBYSA-N	465.419	-0.152	0	40	JBAB	
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=S)n1	218579414	WJUFDWJKJXOYSB-PXBUCIJWSA-N	499.224	-0.843	0	40	JBAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1	224225745	PSJJCPQCRAWYJQ-UHFFFAOYSA-N	462.594	-0.050	0	40	JBAB	
CC1(C)NC(=O)N(C[C@H](O)COc2ccc(OC[C@@H](O)CN3C(=O)NC(C)(C)C3=O)cc2)C1=O	8732082	UTPAWAQMHKISOO-KBPBESRZSA-N	478.502	-0.173	0	40	JBAB	
COC(=O)C1=C(N)C(C(=O)OC)=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1ccncc1	20459072	FPRQYDLKJFCSAN-BJRSVTDJSA-N	450.476	-0.159	0	40	JBAB	
Cc1nc2cc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)ccc2n1C	257266119	MBQWBTBTQBNLDP-PQNFPLSNSA-N	495.540	-0.172	0	40	JBAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)c(=O)n2C	9468217	QAVIEAUSJPKHRD-UHFFFAOYSA-N	452.518	-0.972	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	12153092	CQLRUIIRRZYHHS-ANRHPBFPSA-N	478.406	-0.236	0	40	JBAB	
CC(C)C[C@@H](C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	101477480	ARCRNBRYHYTXDN-MJBXVCDLSA-N	460.487	-0.242	0	40	JBAB	
Cn1cnc2c1c(=O)n(CC(=O)N1C[C@H](C(=O)N3CCOCC3)Oc3ccccc31)c(=O)n2C	12506699	QEPMUMFNORBYLF-MRXNPFEDSA-N	468.470	-0.913	0	40	JBAB	
C[C@H]1[C@@H](NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)N(c2ccccc2)N1C	16608238	ZWSOWFCPQXREEA-SWLSCSKDSA-N	471.543	-0.170	0	40	JBAB	
CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	1357810	SADVFTKXINJINO-UHFFFAOYSA-N	467.591	-0.637	0	40	JBAB	
O=c1[nH]c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc5[nH]c(=O)[nH]c5c4)CC3)cc2[nH]1	12292366	BICOKWLVPXOUGF-UHFFFAOYSA-N	478.512	-0.279	0	40	JBAB	
CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=O)n(C)c1=O	16587008	YDFIAAYLJVLQOA-UHFFFAOYSA-N	467.523	-0.133	0	40	JBAB	
COc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c(OC)c1	575426451	TZAHXXJJRQWXCH-OLZOCXBDSA-N	468.575	-0.427	0	40	JBAB	
CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC	11906129	MCWDVGACBSABGC-ZDUSSCGKSA-N	466.559	-0.041	0	40	JBAB	
C[C@@H]1C[C@@H]1C(=O)NCC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	24756811	LPPWOGODQLSRLX-WBVHZDCISA-N	451.549	-0.477	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1C	32865375	SYUVJGDMWKGCPW-DOTOQJQBSA-N	451.501	-0.432	0	40	JBAB	
O=C(NCc1ccccc1)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O	604381791	OORZEWZYYLFLIF-PNDFQMOFSA-N	467.544	-0.581	0	40	JBAB	biogenic,in-vitro
CC(=O)NC1=CCN([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)=N1	5371831	OOHIITMXGVAQIS-DZOHQFGASA-N	455.420	-0.650	0	40	JBAB	
CC(=O)N[C@H](Cc1ccc(O)c(-c2cc(C[C@H]3NC(=O)[C@@H](CC(=O)O)NC3=O)ccc2O)c1)C(=O)O	1549184265	OCRUFTOJYHVYAX-KZNAEPCWSA-N	499.476	-0.103	0	40	JBAB	
Cn1c(=O)c2c(ncn2Cc2cccc(Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2)n(C)c1=O	12604380	FSKXHSRPCGZBIR-UHFFFAOYSA-N	462.470	-0.723	0	40	JBAB	
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)CO2	585283529	AEMOHQSSUYLDFJ-DXEZIKHYSA-N	473.534	-0.536	0	40	JBAB	
O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1)c1cccs1	20465619	WMVVAEADCKBUPN-LVFSCSRESA-N	454.574	-0.267	0	40	JBAB	biogenic,in-vitro
CN1CC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C1=O	9614112	SJKZDMNLWLJRQS-UHFFFAOYSA-N	481.531	-0.623	0	40	JBAB	
Cn1c(=O)c2c(ncn2CCCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)n(C)c1=O	12540400	KRWVSGIDDOPPMJ-UHFFFAOYSA-N	498.569	-0.372	0	40	JBAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CN2CC(O)C2)CCCCOC[C@@H](O)[C@H]1O	643586656	KGVZSHIPJQOXOZ-KTDPBYDISA-N	473.611	-0.698	0	40	JBAB	
O=S1(=O)CC[C@H](N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)C1	24601661	HNGXJFUPJVLQAO-INIZCTEOSA-N	477.630	-0.036	0	40	JBAB	
C[C@@]1(NC(=O)CN2C(=O)N[C@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)CCS(=O)(=O)C1	95949556	SDBMOXZJEYYCRX-QZTJIDSGSA-N	457.530	-0.450	0	40	JBAB	
CS(=O)(=O)N1CC[C@]2(CCn3cc(C(=O)N4CCN(c5ccccn5)CC4)c(=O)nc32)C1	306133338	MIQFCSIACHJYPE-OAQYLSRUSA-N	458.544	-0.093	0	40	JBAB	
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=S)n1	218579482	WJUFDWJKJXOYSB-YDKYIBAVSA-N	499.224	-0.843	0	40	JBAB	
CCN1CCN(C(=O)[C@@H]2CCC(=O)N[C@@H](CO)C(=O)NCCCOc3ccccc3C(=O)N2)CC1	643567525	JRWWJPCGAPCYBK-OALUTQOASA-N	489.573	-0.895	0	40	JBAB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@@H]2SC1	3830398	RRJHESVQVSRQEX-MRRJBJDNSA-N	490.523	-0.045	0	40	JBAB	in-man
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O	9033621	JLMQGRZNIKTZNN-HPKPQTJESA-N	450.488	-0.197	0	40	JBAB	biogenic
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1	35379957	YGJHQSMBNOSSJG-KRWDZBQOSA-N	499.611	-0.058	0	40	JBAB	
Nc1nc(O)c2c(n1)NC[C@H](CNc1ccc(C(=O)N[C](CCC(=O)O)C(=O)O)cc1)N2C=O	1560405340	IBEDLJVBVQHGAR-LBPRGKRZSA-N	472.438	-0.155	0	40	JBAB	
Cn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)n(C)c1=O	3247295	BJSPCWAUPDWSEF-UHFFFAOYSA-N	450.473	-0.510	0	40	JBAB	
CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(F)c(O)nc1=O)CO2	257320587	VXLQUNKEWDXZBP-FIKGOQFSSA-N	483.541	-0.205	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@@H]([n+]2cccc(C(N)=S)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4805202	CZXABGGUEFLEAG-ZYNAIFEFSA-O	469.492	-0.136	0	40	JBAB	
Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cccnc3)CC2)n([C@@H]2CCS(=O)(=O)C2)n1	31788408	GIBREHMNQHLKAF-MRXNPFEDSA-N	482.588	-0.109	0	40	JBAB	
N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)O	5706835	BPCLDCNZBUYGOD-BMFZPTHFSA-N	462.459	-0.179	0	40	JBAB	
COCC(=O)N[C@H]1CCN(C(=O)COC)[C@H](C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)OC)C1	4151668	YOSUISJMYSBZQT-WDSOQIARSA-N	479.530	-0.336	0	40	JBAB	biogenic,in-vitro
COc1ccc([C@@H](CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)N2CCOCC2)cc1	23845166	KEFQXHJTEHZOEJ-QGZVFWFLSA-N	456.503	-0.368	0	40	JBAB	
C[C@@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	24893726	OZOFKNRZAVTBAL-INIZCTEOSA-N	486.616	-0.319	0	40	JBAB	
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	53147178	RXWNCPJZOCPEPQ-FNQTVZJVSA-N	471.518	-0.794	0	40	JBAB	in-vitro
CS(=O)(=O)NCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(-c2ccccc2)[nH]1	95951540	DMPYAWXPLVBNGA-INIZCTEOSA-N	463.564	-0.291	0	40	JBAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1C	8936542	FKDFSMLYRTVQGE-UHFFFAOYSA-N	461.500	-0.466	0	40	JBAB	
C[C@H]1CN(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	13878656	IGXGCCOOJXDGRP-DLTWYDFYSA-N	484.527	-0.239	0	40	JBAB	
CCN1CCN(C(=O)[C@@H]2CC(=O)N[C@@H](C(C)C)C(=O)NCCOc3ccccc3C(=O)N2)CC1	643562099	CGMCCJOSHYADPC-RXVVDRJESA-N	473.574	-0.011	0	40	JBAB	
CN(C)S(=O)(=O)c1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1Cl	9335456	STZGXEVKSNENFB-UHFFFAOYSA-N	454.896	-0.024	0	40	JBAB	
O=C(O)[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O	238731108	FNTJVYCFNVUBOL-NESBCBRFSA-N	462.363	-0.152	0	40	JBAB	endogenous,in-man
CC(=O)N[C@@H](CCCCN)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1ccc(O)nc1=O)CO2	257329865	XLVFJDKHJDGINS-FIKGOQFSSA-N	465.551	-0.344	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n(C)c1=O	6147623	GKJKYQTVBJPSTK-UHFFFAOYSA-N	464.479	-0.894	0	40	JBAB	
CCN1CCN(C(=O)[C@@H]2CC(=O)N(C)CC(=O)N(C)CCOc3ccccc3C(=O)N2)CC1	643567549	LEKNQRLVWNRFHI-SFHVURJKSA-N	459.547	-0.352	0	40	JBAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(C(N)=O)CC1)n2CCSc1nnnn1-c1ccccc1	2202042	PEKSUBRYHSZKQB-UHFFFAOYSA-N	496.557	-0.107	0	40	JBAB	
O=S(=O)(O)OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)cc23)[C@@H](O)[C@H](O)[C@H]1O	138805628	ZFAGCNQQKUJDBI-XHJNMGKDSA-N	454.251	-0.064	0	40	JBAB	
CC(C)[C@H]1NC(=O)C[C@@H](C(=O)N2CCNC(=O)C2)NC(=O)c2ccccc2OCCN(C)C1=O	643566037	UOHGXLMTSHHNDS-OXJNMPFZSA-N	473.530	-0.875	0	40	JBAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	9245461	WIXIHYSOYZGJMP-AWEZNQCLSA-N	491.563	-0.388	0	40	JBAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1nnc(CC(=O)N2CCOCC2)s1	100466580	OIVYXJXRHUCKAE-OPFBACGJSA-N	457.512	-0.069	0	40	JBAB	
C[C@]1(O)C[C@@H](O)CN(C(=O)c2ccc(OCCN)cc2)C[C@@H]1n1cnc2c(N)nc(N)nc21	257295420	QYFNRXCXSDAEHF-CGSMKXTHSA-N	456.507	-0.473	0	40	JBAB	
CC(=O)Nc1nc2c(ncn2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1	4994937	YJIWIHRIWPSQDP-LSCFUAHRSA-N	451.392	-0.598	0	40	JBAB	
CC(=O)NCc1ccc(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1	575420906	GKKNGEFQBOFQCO-HOTGVXAUSA-N	464.587	-0.312	0	40	JBAB	
COc1ccc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	12528764	IMEKYSHKQYGVNG-HNNXBMFYSA-N	490.556	-0.482	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1C	32865376	SYUVJGDMWKGCPW-NVXWUHKLSA-N	451.501	-0.432	0	40	JBAB	
O=C1NC(=O)C2(CCN(C(=O)c3ccc(C(=O)N4CCC5(CC4)NC(=O)NC5=O)cc3)CC2)N1	22699724	SPDWSCZMHZHSCC-UHFFFAOYSA-N	468.470	-0.685	0	40	JBAB	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC2	44963892	VCDAVVIRONUCLX-OTFYJODQSA-N	482.482	-0.008	0	40	JBAB	in-vitro
Cc1ccc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	11401842	ZXOPOHSWPGONQE-INIZCTEOSA-N	474.557	-0.182	0	40	JBAB	
CCC[C@H]1NC(=O)N(CN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)C1=O	14245602	DQWBGBHOHCOQME-QGZVFWFLSA-N	466.564	-0.098	0	40	JBAB	
C[C@H]1C[C@H]1C(=O)NCC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	24756826	LPPWOGODQLSRLX-DOTOQJQBSA-N	451.549	-0.477	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2C(=O)c2cccs2)cc1	10708651	LZZNXKPRCYOBAP-INIZCTEOSA-N	466.541	-0.331	0	40	JBAB	
O=C1O[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)[C@H](C(=O)O)/C1=C/c1ccc(O)cc1	35458008	FBYUVKSLELLKPY-XGZBPKPQSA-N	488.445	-0.047	0	40	JBAB	biogenic,in-vitro
COc1ccc(OC)c(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	575425423	YZFBUHMAFGDIIE-STQMWFEESA-N	468.575	-0.427	0	40	JBAB	
O=C(NC[C@]1(O)CCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O)c1c[nH]cn1	257296986	RFHHCPPTMOCZHT-NFBKMPQASA-N	473.530	-0.625	0	40	JBAB	
C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCN(C)C1=O	643569455	WMNOMMDDSTULCK-LIVBEALHSA-N	460.531	-0.192	0	40	JBAB	
COCCN1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O	247841291	LBUKUGGBXQRUOG-UTDUODGLSA-N	451.277	-0.309	0	40	JBAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)[C@H](C)O)CC2)cc1	2109767	PHKVOPYAEPEKNR-ZQIUZPCESA-N	455.533	-0.149	0	40	JBAB	biogenic
COc1cc(CC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc(OC)c1OC	97046583	SHUGZTRDNNVOHJ-UHFFFAOYSA-N	456.565	-0.109	0	40	JBAB	
CC(=O)N[C@@H](CCCCN)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(C)c(O)nc1=O)CO2	257338095	YVULQUXYTWRFEJ-SPEDKVCISA-N	479.578	-0.035	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13783895	JLZCAXCVNVVXJL-ZMZKGCHWSA-N	488.251	-0.212	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](NC(=S)N2CCOCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	254819502	YHICQBYMVKLAMY-RZFLPCETSA-N	476.504	-0.724	0	40	JBAB	
CCCNC(=O)CN(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	15407500	NKBHEWGTQBMJLT-UHFFFAOYSA-N	454.549	-0.251	0	40	JBAB	
O=C(O)c1nc2c3nc(C(=O)O)c(C(=O)O)nc3c3nc(C(=O)O)c(C(=O)O)nc3c2nc1C(=O)O	36465764	RJBIZFKSFXSYCQ-UHFFFAOYSA-N	498.276	-0.295	0	40	JBAB	
O=C(O)[C@H]1O[C@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@@H](O)[C@H](O)[C@H]1O	299817576	JDOFZOKGCYYUER-AGRFSFNASA-N	462.363	-0.152	0	40	JBAB	biogenic
Cc1ccc(Cl)cc1S(=O)(=O)N1[C@@H]2CS(=O)(=O)C[C@H]2N[C@H]2CS(=O)(=O)C[C@H]21	575426500	UOQJYIVLPASJER-XJFOESAGSA-N	454.979	-0.426	0	40	JBAB	
COc1ccc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCOCC1	12528763	IMEKYSHKQYGVNG-OAHLLOKOSA-N	490.556	-0.482	0	40	JBAB	
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	61389312	RXWNCPJZOCPEPQ-SKPTUPRPSA-N	471.518	-0.794	0	40	JBAB	in-man
C[C@@H](NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)CSCC(=O)O)C(N)=O	4221684	AOUDWUFNYFYQRN-WOPDTQHZSA-N	492.601	-0.806	0	40	JBAB	biogenic,in-vitro
OCCN(CCO)[C@@H]([C@H](N(CCO)CCO)n1nnc2ccccc21)n1nnc2ccccc21	23469489	TXVIJCVHQLERFX-FGZHOGPDSA-N	470.534	-0.553	0	40	JBAB	
COc1ccc(OC)c(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	575425421	YZFBUHMAFGDIIE-OLZOCXBDSA-N	468.575	-0.427	0	40	JBAB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)ccc21	22024314	IEZMJSFIQHSBTO-UHFFFAOYSA-N	488.526	-0.706	0	40	JBAB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)[C@H]1O	33708947	JRHLMWZHWXNBLI-XBTHPWMNSA-N	490.509	-0.200	0	40	JBAB	
CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)[C@@H](O)[C@H](O)C1)C(N)=O	3840065	WDXBCJPOIXCSHS-YKTARERQSA-N	453.536	-0.036	0	40	JBAB	biogenic,in-vitro
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CNc2ccn(C)n2)CCCCOC[C@@H](O)[C@H]1O	643913361	SKKSOWDEFPZEMI-GECPAALWSA-N	497.637	0.471	0	40	JBAB	
CCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21	13144227	RKOSPUCNUIMRCZ-ZPHPHTNESA-N	454.486	-0.510	0	40	JBAB	
C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccc(S(N)(=O)=O)cc1	24836470	MXNWKLVYAVULDQ-CYBMUJFWSA-N	466.541	-0.055	0	40	JBAB	
CC(C)NC(=O)N1CCN(S(C)(=O)=O)[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C1	4277984	FVAQBSIDKAJTJT-QZTJIDSGSA-N	478.575	-0.256	0	40	JBAB	biogenic,in-vitro
O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	9489537	RUAYTROQZNAXAP-MRXNPFEDSA-N	457.459	-0.169	0	40	JBAB	
Cc1cccc(OC[C@H](O)Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	20479137	PKNMBIQOYDHEMN-MRXNPFEDSA-N	458.519	-0.714	0	40	JBAB	
COC(=O)C1=C(N)C(C(=O)OC)=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1cccnc1	20459056	FPXCAWNDYRNKEJ-MXHVWWQHSA-N	450.476	-0.159	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2COC3(CCN(C(=O)[C@@H]4CCCCN4)CC3)C[C@@]2(C)O)n(C)c1=O	585286910	WYRPHYLZTYLMKZ-WJONJSRFSA-N	474.562	-0.351	0	40	JBAB	
CCCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1)[C@@H]1CCS(=O)(=O)C1	9493395	QRMISRWYHRRSCM-MRXNPFEDSA-N	489.572	-0.108	0	40	JBAB	
CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)cc1	16521914	ACHNAYJGZMXVQR-UHFFFAOYSA-N	465.532	-0.746	0	40	JBAB	
CN(C)CCOc1cccc(C(=O)N2C[C@@H](O)[C@H](n3cnc4c(=O)n(C)c(=O)n(C)c43)C2)c1	257287361	PPOZHKGYDFTKFH-IAGOWNOFSA-N	456.503	-0.568	0	40	JBAB	
Cc1cc(C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)N[C@H](C)C(N)=O)n(C)n1	15709308	YAQMLYWNYUFQHN-RDBSUJKOSA-N	482.588	-0.268	0	40	JBAB	biogenic,in-vitro
CC(C)NC[C@H](O)COc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	21981341	GCESUDQAKCEBSY-FGRNWQNMSA-N	451.472	-0.152	0	40	JBAB	in-vitro
O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	22797860	NQTGTRNEWWAPKH-GOSISDBHSA-N	486.616	-0.549	0	40	JBAB	
O=C(CN(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1)CN(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	575422667	MOHZPAZIGKHRLS-YHELAOLJSA-N	492.660	-0.108	0	40	JBAB	
CCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@](C)(O)CO2	585290874	ILMXALHXNPTJPW-GXZWQRSESA-N	462.551	-0.365	0	40	JBAB	
CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4804402	YQVLESZIKPHMNV-PKRADWSKSA-O	453.424	-0.671	0	40	JBAB	
COCCCNS(=O)(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	9356297	ADSZSGAONFLTAZ-UHFFFAOYSA-N	464.504	-0.613	0	40	JBAB	
CCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)ccc12	36369702	NQNQVDSDHNAVHV-LXDRIQHSSA-N	453.488	-0.673	0	40	JBAB	biogenic
CC(C)C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O	12889355	AKLSCZKOWTYLQB-HOTGVXAUSA-N	490.517	-0.761	0	40	JBAB	biogenic
COC[C@@H]1O[C@@H](O[C@@]2(COC)O[C@@H](COC)[C@@H](OC)[C@H]2OC)[C@@H](OC)[C@@H](OC)[C@@H]1OC	4403091	RNUOORAGNGKJLZ-ADTKKDHASA-N	454.513	-0.163	0	40	JBAB	
Cc1csc(=O)n1CC(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8824949	OIMUIHOFLSZWKF-UHFFFAOYSA-N	459.484	-0.095	0	40	JBAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)n3N)CC2)c1	12823293	UPURHXFEWIHODY-UHFFFAOYSA-N	456.550	-0.057	0	40	JBAB	
O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	12914906	BTGIIJZKDHTATI-HNNXBMFYSA-N	486.547	-0.176	0	40	JBAB	
O=C(CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)NCc1ccccn1	24777356	YCBHBNTYUABNRP-UHFFFAOYSA-N	460.560	-0.064	0	40	JBAB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C(=O)OC)[C@H]1c1ccncc1	6878979	HPEWXRKZLNAQBT-SZGZABIGSA-N	450.476	-0.050	0	40	JBAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O	13149778	CGBSYBMQICOTEM-UHFFFAOYSA-N	454.896	-0.907	0	40	JBAB	
COC(=O)CN(CCc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)OC	36370505	YOAWKCGTDJFHQS-UHFFFAOYSA-N	457.487	-0.176	0	40	JBAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CN(C)CC(=O)Nc1ccc(OC)cc1	39990555	XBIZIXBCWBIZRH-MRXNPFEDSA-N	454.549	-0.283	0	40	JBAB	
COC(=O)Cn1c(=O)c(C(=O)COC(=O)[C@@H](NC(C)=O)C(C)C)c(N)n(Cc2ccccc2)c1=O	9493049	SEVHCINCRCYXSA-IBGZPJMESA-N	488.497	-0.300	0	40	JBAB	
CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)NC[C@@H]2CCCO2)c(=O)n3C)CC1	17144010	FBCMDJYLKDEFQC-INIZCTEOSA-N	458.519	-0.633	0	40	JBAB	
COCCN(C(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	19358164	MQWFUZXFXVAZIC-UHFFFAOYSA-N	498.540	-0.174	0	40	JBAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@H]4CCS(=O)(=O)C4)CC3)nc21	13644299	BMORXDVHWQRXIG-LBPRGKRZSA-N	480.572	-0.307	0	40	JBAB	
CCOC(=O)CNC(=O)NCCCN1CCN(CCCNC(=O)NCC(=O)OCC)CC1	22584796	FLQPBFRWOHAVPC-UHFFFAOYSA-N	458.560	-0.891	0	40	JBAB	
C[C@]1(O)C[C@@H](O)CN(C(=O)c2ccc(OCCCN)cc2)C[C@@H]1n1cnc2c(N)nc(N)nc21	257269876	MRTOQLSXGYRIRQ-RQVMVGKASA-N	470.534	-0.083	0	40	JBAB	
CC1(C)NC(=O)N(C[C@@H](O)COc2ccc(OC[C@H](O)CN3C(=O)NC(C)(C)C3=O)cc2)C1=O	8732081	UTPAWAQMHKISOO-ZIAGYGMSSA-N	478.502	-0.173	0	40	JBAB	
COc1ccc(-n2nc3c(c2NC(=O)C(=O)N2CCC(C(N)=O)CC2)CS(=O)(=O)C3)cc1	10219762	VLYRKKUTWSGSPQ-UHFFFAOYSA-N	461.500	-0.028	0	40	JBAB	
Cn1c(=O)c2c(ncn2Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)n(C)c1=O	6198978	MIJMZDXTBOZQHB-UHFFFAOYSA-N	459.488	-0.621	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1	9612733	QZPINWXUBSRDJK-CQSZACIVSA-N	460.530	-0.524	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2C(=O)c2cccs2)cc1	10708652	LZZNXKPRCYOBAP-MRXNPFEDSA-N	466.541	-0.331	0	40	JBAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	25287192	UAJJLQLNYNDJFE-UHFFFAOYSA-N	463.335	-0.106	0	40	JBAB	
CC(C)C[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)CO2	585290812	GSYLEIYHGAPULC-WJONJSRFSA-N	476.578	-0.119	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)Cn3ncc4ccccc4c3=O)CC2)cc1C(N)=O	23056212	XTCXOEQMDIPCBB-UHFFFAOYSA-N	458.500	-0.633	0	40	JBAB	
Cc1nccn1CCNC(=O)[C@@H]1CC(=O)N[C@@H](C)C(=O)NCCOc2ccccc2C(=O)N1	643562104	CQLFCDSWVANRPD-YOEHRIQHSA-N	456.503	-0.490	0	40	JBAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc3c(=O)[nH]c(=O)n(C)c3n2)c(=O)[nH]c1=O	12855773	DRXXKFZCKBFWRP-UHFFFAOYSA-N	493.480	-0.453	0	40	JBAB	
CS(=O)(=O)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1	19078559	KYDDYQJAMPFSQB-UHFFFAOYSA-N	488.617	-0.899	0	40	JBAB	
Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1	1678412	BKJRBJFAWQCYRB-AWEZNQCLSA-N	484.473	-0.369	0	40	JBAB	
O=c1c(O)c(-c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12	45108158	OIUBYZLTFSLSBY-ANFZLHQHSA-N	464.379	-0.539	0	40	JBAB	
COc1ccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1S(N)(=O)=O	9711940	PKEWGFKJJDHPRT-UHFFFAOYSA-N	450.477	-0.491	0	40	JBAB	
C/C(=C\C(=O)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=O)/C=C(\C)CCO)NC1=O)CCO	31161734	CNQCBOHTKBVCFM-URISWADMSA-N	452.552	-0.580	0	40	JBAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](COS(=O)(=O)O)O[C@@H]1Oc1ccc2c(C)cc(=O)oc2c1	2508188	FEMWMNCEGXUBRL-HILJTLORSA-N	459.429	-0.749	0	40	JBAB	
Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n(N)c1=O	2637837	MPSXKTHNBAZTAI-UHFFFAOYSA-N	458.953	-0.061	0	40	JBAB	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4824515	RTCWNSKNDIMYBP-WDLDBMKGSA-N	471.474	-0.541	0	40	JBAB	
Cc1nn(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCOCC1	12624469	RBWPTRBWMUMFEY-INIZCTEOSA-N	460.578	-0.301	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2C[C@@H](O)CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@@]2(C)O)n(C)c1=O	257335699	YLLVQIBNUIALCC-QZSNXIIRSA-N	495.540	-0.172	0	40	JBAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)CC1	13165198	KFLZJDIZAHIRRG-MRXNPFEDSA-N	460.578	-0.224	0	40	JBAB	
O=C(NCc1ccncc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9489734	VOOQRLOULCXWKY-SFHVURJKSA-N	462.484	-0.368	0	40	JBAB	
CC(=O)Nc1ccn([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1	5742687	SJBRLUQFYTXRLT-IJCBKZNRSA-N	483.430	-0.543	0	40	JBAB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4403674	ASAUKXQBVMBWRJ-QKDSSNGWSA-N	490.414	-0.867	0	40	JBAB	
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1	35335113	KANXBIWNUAAVBR-GFCCVEGCSA-N	450.564	-0.933	0	40	JBAB	
CNCCOc1cccc(C(=O)N2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(C)=O)CC2)c1	643586536	OHAPYKIJVCATTJ-BHDDXSALSA-N	467.563	-0.531	0	40	JBAB	
CC1(C)O[C@@H]2[C@@H]3OC[C@@H](O3)[C@H](OC[C@H](N)CO[C@H]3[C@@H]4OC(C)(C)O[C@H]4[C@H]4OC[C@H]3O4)[C@H]2O1	306121598	IUJWYZAQTWUKJU-UVWIWCGVSA-N	459.492	-0.366	0	40	JBAB	in-vitro
COc1cc(OC)cc(C(=O)OCCN2CCN(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)c1	12652016	IVEPOZSTEFHKJE-UHFFFAOYSA-N	472.502	-0.044	0	40	JBAB	
Cn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)n(C)c1=O	3529735	UIHPEJQUVGSZSL-UHFFFAOYSA-N	464.500	-0.120	0	40	JBAB	
COC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1n1ccc(NC(C)=O)nc1=O	4536182	YYDFRDCXYQAHNW-JFMONLCZSA-N	498.445	-0.750	0	40	JBAB	
O=C1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)CCN1	9139722	VEABSBUOWDOMOY-UHFFFAOYSA-N	451.549	-0.322	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	9662162	DIJJWESHQRFUEL-OAHLLOKOSA-N	474.557	-0.182	0	40	JBAB	
CC(C)c1ncc(C(=O)N[C@@H]2CO[C@H](Cn3c(=O)nc(O)c4ccccc43)[C@@H](O)[C@H]2O)cn1	1615118693	MNAIVVXBDCWAGK-NRSFXHEJSA-N	455.471	-0.065	0	40	JBAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O	12567449	FIQHAGJVLVNOHI-NRFANRHFSA-N	462.474	-0.432	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4)cnc32)n(C)c1=O	36660476	YDCJAMGKZXUOJW-UHFFFAOYSA-N	489.496	-0.795	0	40	JBAB	
O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc(O)nn2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586555	PXXWMDVAMKLXDG-QKNQBKEWSA-N	492.504	-0.201	0	40	JBAB	
O=C(/C=C\c1ccccc1)OCC1=C[C@@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]12	34707523	CVCVKDKFYYUQSF-VFSOHVRQSA-N	476.478	-0.537	0	40	JBAB	
COc1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCOCC1	62284397	FMJSQNZLALAHQB-KRWDZBQOSA-N	487.600	-0.339	0	40	JBAB	
CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)N2CCNC(=O)C2)NC(=O)c2ccccc2OCCN(C)C1=O	643566033	UOHGXLMTSHHNDS-JXFKEZNVSA-N	473.530	-0.875	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@](COC(C)=O)(n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4707776	RZNJNEURDWEJOC-YBKUAAOGSA-N	465.419	-0.550	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@]3(C)CCS(=O)(=O)C3)CC2)cc1OC	13101932	QXVRTSHGRBNABR-IBGZPJMESA-N	475.589	-0.297	0	40	JBAB	
Cc1ccnc(SCCn2c(N3CCN(CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1	20518659	KHSYAMLKYPWHAR-UHFFFAOYSA-N	460.564	-0.561	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	253476372	CQLRUIIRRZYHHS-DAIWTFCYSA-N	478.406	-0.236	0	40	JBAB	biogenic,in-vitro
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n(C)c1=O	6489852	GQBISMBSTWOXGY-UHFFFAOYSA-N	470.471	-0.337	0	40	JBAB	
Cn1cccc1C(=O)N1CC[C@H](NC(=O)CO)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O	3839729	CBDSJTVVNVDIKJ-SCTDSRPQSA-N	455.515	-0.680	0	40	JBAB	biogenic,in-vitro
NC(=O)[C@H](Cc1cccs1)NC(=O)[C@]1(O)C[C@H](NC(=O)NC2CCCCC2)[C@@H](O)[C@H](O)C1	4221845	FFGXZSWVOZSMQK-YYYYNJOWSA-N	468.576	-0.492	0	40	JBAB	biogenic,in-vitro
Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)c(C)c1	22610722	WGBNXTQCGASEJM-IBGZPJMESA-N	482.603	-0.086	0	40	JBAB	
Nc1ncnc2c1ncn2[C@H]1CN(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)C[C@@H]1O	257204195	ATLSSQJDSXXSDA-GJZGRUSLSA-N	450.459	-0.082	0	40	JBAB	
COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@H]2CO)cc1	73333316	RXWNCPJZOCPEPQ-QPOXQSEXSA-N	471.518	-0.794	0	40	JBAB	biogenic
COC(=O)[C@H](NC(=O)[C@]1(O)C[C@H](NC(=O)Nc2ccc(C(C)=O)cc2)[C@@H](O)[C@H](O)C1)C(C)C	4151682	QSBBLWORMUJXRW-HTXDQZCYSA-N	465.503	-0.060	0	40	JBAB	biogenic,in-vitro
COC(=O)COc1cccc(C(=O)N[C@@H]2CC[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)c1	257274323	NKMICKRDMNIEGQ-DTTOXWODSA-N	456.459	-0.184	0	40	JBAB	
CN(C)CCCN(CC(=O)CN(CCCN(C)C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575423575	OPBPBIWRTDQXFM-PMACEKPBSA-N	494.724	-0.563	0	40	JBAB	
CCOCCNC(=O)[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCOc2ccccc2C(=O)N1	643564991	AWDFOPHQDDLEDF-ALKREAHSSA-N	464.519	-0.908	0	40	JBAB	
CC(C)CN(C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	21197378	WABKSEQIVSNQDI-CQSZACIVSA-N	496.590	-0.071	0	40	JBAB	
Cc1sc2nc(CN3CCN(CC(=O)c4c(N)n(C)c(=O)n(C)c4=O)CC3)[nH]c(=O)c2c1C	22247081	DGCGZZPHWOMXHF-UHFFFAOYSA-N	473.559	-0.418	0	40	JBAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1	3456786	WNGHGOIXVRLHSR-CQSZACIVSA-N	473.573	-0.003	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1	9518929	XPGRRDIDPPUTLV-GOSISDBHSA-N	465.532	-0.049	0	40	JBAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)CN3CCOCC3)CC2)C1=O	21422069	VNJDWCFCYNYCAE-HSZRJFAPSA-N	472.546	-0.649	0	40	JBAB	
Cc1cn([C@H]2CN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)C[C@H](O)C[C@]2(C)O)c(O)nc1=O	257252483	JUYVVCYXDYRERQ-VVBPWWLESA-N	491.545	-0.213	0	40	JBAB	
CCCn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2c(F)cccc2F)c(=O)[nH]c1=O	9076885	CDSBRSRFORYYTF-UHFFFAOYSA-N	460.415	-0.489	0	40	JBAB	
O=C(/C=C\c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O)NCCCCCCNC(=O)C(F)(F)F	299888277	CSMRZKBUOFUSRQ-SVLHXTFGSA-N	492.451	-0.042	0	40	JBAB	
O=C(Cn1nc2n(c1=O)CCCCC2)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	22989929	GOYJHTDYPBUVBX-HNNXBMFYSA-N	483.572	-0.125	0	40	JBAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCN(C(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	100626782	MWPAFVUFNXYRAX-DOONITPPSA-N	492.532	-0.729	0	40	JBAB	
CC(C)[C@H]1NC(=O)C[C@@H](C(=O)N(C)CCN(C)C)NC(=O)c2ccccc2OCCNC1=O	643562088	BANAPCHQYPLOBE-FXAWDEMLSA-N	461.563	-0.156	0	40	JBAB	
Cc1cn([C@@H]2CO[C@H](CNC(=O)CN(C)C3CCN(C)CC3)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1O	1615123597	TZZZKFYUEUQJCY-IZBJGVDFSA-N	479.578	-0.140	0	40	JBAB	
C[C@H](CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(O)COC(=O)C1	31167157	NXPCNLFQDUFGJK-RPUDBBOQSA-N	468.455	-0.913	0	40	JBAB	biogenic,in-vitro
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(N[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575425914	IZHCDKDVWJKSFQ-GJZGRUSLSA-N	495.601	-0.477	0	40	JBAB	
COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@H]2CO)cc1	59817045	RXWNCPJZOCPEPQ-JYBRYBCISA-N	471.518	-0.794	0	40	JBAB	in-vitro
O=C1CS(=O)(=O)[C@H](c2ccccn2)N1CCN1C(=O)CS(=O)(=O)[C@@H]1c1ccccn1	5984003	FNISPZLCMYWDQO-QZTJIDSGSA-N	450.498	-0.312	0	40	JBAB	
CC(=O)Nc1ccc(N(Cc2ccc(F)cc2)[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)nc1N	575417291	LYVDEODBTSUOOJ-YUAHOQAQSA-N	450.423	-0.340	0	40	JBAB	in-vitro
CN(CCO)S(=O)(=O)c1ccc2c(c1)C(O)c1cc(S(=O)(=O)N(C)CCO)ccc1-2	8754107	ORRIYCBKRRLUCY-UHFFFAOYSA-N	456.542	-0.026	0	40	JBAB	
Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O	12502783	ODSQODTUNULBHF-JGVFFNPUSA-N	464.153	-0.358	0	40	JBAB	in-vivo
CC(=O)NCc1ccc(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1	575420916	GKKNGEFQBOFQCO-IYBDPMFKSA-N	464.587	-0.312	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1	101572948	WIOVCVFNEFRAKJ-HOTGVXAUSA-N	451.501	-0.289	0	40	JBAB	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4824513	RTCWNSKNDIMYBP-LYSBTARLSA-N	471.474	-0.541	0	40	JBAB	
CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1=O	12945825	SGBLVFJBQODTIF-UHFFFAOYSA-N	490.586	-0.115	0	40	JBAB	
NC(=O)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)CC1	31772839	WZZCZEUDBICPRY-HNNXBMFYSA-N	450.560	-0.467	0	40	JBAB	
Cc1nc2cc(CCC(=O)N3C[C@H](O)[C@@H](n4cnc5c(=O)n(C)c(=O)n(C)c54)C3)ccc2[nH]1	257339938	ZDVLPEKSVINDIJ-IRXDYDNUSA-N	451.487	-0.005	0	40	JBAB	
CCN1C[C@]2(COC)CC[C@@H](O)[C@]34[C@H]5C[C@H]6[C@H](OC)[C@@H](O)[C@@](O)([C@H]([C@@H](OC)[C@@H]23)[C@@H]14)[C@H]5[C@@H]6O	1529054342	FPECZWKKKKZPPP-JJVAHANUSA-N	453.576	-0.527	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O	3427860	XKIZKPWUKXFIKI-MRXNPFEDSA-N	492.554	-0.102	0	40	JBAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	18094558	IGNDGNISZOQMOU-UHFFFAOYSA-N	456.459	-0.308	0	40	JBAB	
C/C(=C\C(=O)NCCC[C@H]1NC(=O)[C@@H](CCCNC(=O)/C=C(\C)CCO)NC1=O)CCO	31161730	CNQCBOHTKBVCFM-BYKFRXHUSA-N	452.552	-0.580	0	40	JBAB	biogenic,in-vitro
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)[C@@H]2C1	575423614	GVFUULFPAJAFNL-XJFOESAGSA-N	475.397	-0.082	0	40	JBAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C2=O	9586433	JGFSBSFNDMEKLI-MQJDWESPSA-N	463.491	-0.471	0	40	JBAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)CN3CCOCC3)CC2)C1=O	21422065	VNJDWCFCYNYCAE-QHCPKHFHSA-N	472.546	-0.649	0	40	JBAB	
C[C@H]1CN(C(=O)[C@@H]2CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCOc3ccccc3C(=O)N2)C[C@@H](C)O1	643568515	GIPQXSGFFFRYFF-VNWBIDQUSA-N	476.530	-0.815	0	40	JBAB	
COCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	5434139	LINWFMPGXGNAKP-HOTGVXAUSA-N	456.496	-0.932	0	40	JBAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C)c(=O)n1N	9883047	PLVZDHXKAIYWMI-UHFFFAOYSA-N	454.534	-0.279	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1	22610814	QIOYKOBCTCWPBH-GOSISDBHSA-N	454.549	-0.703	0	40	JBAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1	12922592	OUNRBJPPFPYNJW-HNNXBMFYSA-N	475.545	-0.546	0	40	JBAB	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(O)[C@@H]2[C@@H](O)[C@H](C[C@H]24)[C@@H](OC)[C@H]1O	249685226	FPECZWKKKKZPPP-GCOWMKPESA-N	453.576	-0.527	0	40	JBAB	biogenic
CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)COc3ccc(S(N)(=O)=O)cc3C)[C@H]2O)CC1	257337126	YRNHCABCYBZHNQ-DBXWQHBBSA-N	468.576	-0.416	0	40	JBAB	
O=C1C[C@@H](C(=O)NCCCCN2CCCC2)NC(=O)c2ccccc2OCCNC(=O)[C@H](CO)N1	643566391	ROIUXZWYLQSHBQ-OALUTQOASA-N	489.573	-0.847	0	40	JBAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC(=O)N[C@H]1CCS(=O)(=O)C1	35338909	IXPMQBSLFMIWIN-SDTVSMOJSA-N	470.573	-0.382	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)c3ccc(CN)cc3)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O	585286485	RJJBTAHJFCLXFX-WJONJSRFSA-N	456.503	-0.909	0	40	JBAB	
CC1(C)NC(=O)N(CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O	9546021	XAAJBMWVLVMBFH-UHFFFAOYSA-N	452.489	-0.607	0	40	JBAB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2cccnc2)[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O	35230064	KPHVVOCFQZKIDF-OLWFFGNSSA-N	482.442	-0.479	0	40	JBAB	
CC(C)C[C@@H](N)[C@@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	71789700	QFAADIRHLBXJJS-PVTMVUMOSA-N	474.555	-0.954	0	40	JBAB	in-vitro
Cn1ccnc1CN1C[C@@H](O)CNS(=O)(=O)c2ccccc2OC[C@]2(C[C@H](O)[C@H](O)C2)C1	253408837	YUHBUQHPYWMJLN-OPOADAIRSA-N	466.560	-0.544	0	40	JBAB	
CN/C(CC(=O)O)=C(\O)N([C@@H](C(N)=O)c1ccc(O)cc1)[C@@H]1C(=O)[N+]2=C(C(=O)O)C(C)(C)S[C@H]12	1560406233	SWIIORKPAGDLLI-YHQPLONZSA-O	493.518	-0.060	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@H](CC(=O)N4CCOCC4)C3=O)CC2)cc1	24601876	LEVNBKMUNZZJJV-SFHVURJKSA-N	495.558	-0.872	0	40	JBAB	
CC(=O)OC[C@H]1O[C@@H](NC(=S)N2CCOCC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	35182971	YHICQBYMVKLAMY-RSJGLCBASA-N	476.504	-0.724	0	40	JBAB	
COc1ccccc1CNC[C@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O	604382026	ZNKCCRDNIDYSQN-XAVVYEHISA-N	454.545	-0.282	0	40	JBAB	biogenic,in-vitro
CC[C@]1(C)NC(=O)N(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O	15482735	JPGZOZCIUBPURA-NRFANRHFSA-N	495.558	-0.094	0	40	JBAB	
COC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1n1ccc(NC(C)=O)nc1=O	4536179	YYDFRDCXYQAHNW-IASZTOCISA-N	498.445	-0.750	0	40	JBAB	
CSCC[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)nc(N)nc31)CO2	585283992	DNZAENGKPFHTDF-XEKQOVJPSA-N	464.596	0.145	0	40	JBAB	
CC(C)CC(=O)N1CCN(C(=O)[C@H](N)CCCCN)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586422	ZINPMSNTJAJLBU-RCLSDMTESA-N	460.616	-0.961	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1OC	8684545	GJKPZEKFMIYKEP-GOSISDBHSA-N	481.531	-0.430	0	40	JBAB	
O=C1C[C@H](n2nnn(CCn3nnn([C@@H]4CC(=O)[C@H]5OC[C@H]4O5)c3=S)c2=S)[C@H]2CO[C@H]1O2	109066312	TVNXNJLMGVNNBY-JBOVTWEVSA-N	482.504	-0.857	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](NC(=S)N2CCOCC2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	254819509	YHICQBYMVKLAMY-TZNCUMHOSA-N	476.504	-0.724	0	40	JBAB	
O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	12914902	BTGIIJZKDHTATI-OAHLLOKOSA-N	486.547	-0.176	0	40	JBAB	
Nc1ccn([C@@H]2CC[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)n1	32016993	ARLKCWCREKRROD-SVRRBLITSA-N	451.158	-0.154	0	40	JBAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575424915	CFXWPKMACSFJKC-KGLIPLIRSA-N	466.559	-0.437	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2COC3(CCN(C(=O)[C@H]4CCCN4)CC3)C[C@@]2(C)O)n(C)c1=O	585285716	MAXJNRHLWCUOQB-VTJXTGGHSA-N	460.535	-0.741	0	40	JBAB	
O=C1CS(=O)(=O)[C@@H](c2ccccn2)N1CCN1C(=O)CS(=O)(=O)[C@H]1c1ccccn1	5984002	FNISPZLCMYWDQO-ROUUACIJSA-N	450.498	-0.312	0	40	JBAB	
Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2C[C@H](O)COc2ccc(Cl)cc2)n(C)c1=O	23115175	FAOIGVPLJCCQBY-INIZCTEOSA-N	492.964	-0.359	0	40	JBAB	
COc1ccc(C(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	10708648	ZMLQMVHRBQHVFL-IBGZPJMESA-N	490.538	-0.384	0	40	JBAB	
CCN1CCN(C(=O)[C@@H]2CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCOc3ccccc3C(=O)N2)CC1	643565158	DYQPNUZHIKDLJQ-MMOPVJDHSA-N	489.573	-0.897	0	40	JBAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCCCN1CCOCC1	22628527	AHFYPLODTHGOJC-IBGZPJMESA-N	486.566	-0.174	0	40	JBAB	
O=C(COc1ccc(Br)cc1)Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	253498017	FALUJJDDAGSLKQ-IWCJZZDYSA-N	496.274	-0.077	0	40	JBAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1	12535655	QXKWRHPYZFDIDZ-UHFFFAOYSA-N	474.543	-0.416	0	40	JBAB	
Cn1c(=O)n(C)c2cc(CCC(=O)N3C[C@H](O)[C@@H](n4cnc5c(N)nc(N)nc54)C3)ccc21	257335898	YMJJZAYPAWMBMO-GJZGRUSLSA-N	451.491	-0.442	0	40	JBAB	
O=C(O)[C@@H]1O[C@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@@H](O)[C@H](O)[C@H]1O	257452423	JDOFZOKGCYYUER-YRIDSSQKSA-N	462.363	-0.152	0	40	JBAB	
Cc1cc([C@H](O)CNCCCn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)ccc1O	1566362	AVIBGFPSKDFDGM-GOSISDBHSA-N	472.546	-0.002	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(=O)n(C)c1=O	102129191	QIFDOWXURBBEIJ-ZIAGYGMSSA-N	460.487	-0.148	0	40	JBAB	
COc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575426604	WTAMLFDGMBYDEL-KBPBESRZSA-N	495.601	-0.477	0	40	JBAB	
O=C1NC2(CCNCC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12	1548890339	OIZAMUFZTBGITR-MSOLQXFVSA-N	480.587	-0.332	0	40	JBAB	
Cn1c(=O)c2c(ncn2CCCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n(C)c1=O	12627270	QZAGIAQKGRALQH-SFHVURJKSA-N	496.524	-0.275	0	40	JBAB	
CNC(=O)c1nn(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c(=O)c2ccccc12	23195195	VMTPKZUGQSXOAS-IYBDPMFKSA-N	478.575	-0.315	0	40	JBAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@@]4(CCCN4S(C)(=O)=O)[C@@H](O)C3)ccc21	257254692	KEGSERXZWYRDHX-PXNSSMCTSA-N	451.549	-0.324	0	40	JBAB	
COc1ccc([C@@]2(O)c3cc(OC)cc(OC)c3C(=O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	1772591162	JONAMHYJFNUGKA-ZBUZDWOPSA-N	492.477	-0.670	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)ccc1O	2061000198	CQLRUIIRRZYHHS-ZBMDRZHOSA-N	478.406	-0.236	0	40	JBAB	
Cn1cc(/C=C/C(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c(=O)n(C)c1=O	32865349	PEKWSYRGMHPDNF-IJDCCNJMSA-N	461.496	-0.139	0	40	JBAB	
CCCCN(C(=O)CN1CCC[C@H](CNS(C)(=O)=O)C1)c1c(N)n(CCC)c(=O)[nH]c1=O	32916339	WFHMRUCTGQOWPM-OAHLLOKOSA-N	472.612	-0.077	0	40	JBAB	
O=C(NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O)NC1CCCCC1	952844897	ROJDXXRUCYSGRG-SGFSRKTBSA-N	459.565	-0.449	0	40	JBAB	biogenic,in-vitro
CCN1C(=O)C(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O	23731529	IAZYTDXPZPJJGO-UHFFFAOYSA-N	452.489	-0.078	0	40	JBAB	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4824521	RTCWNSKNDIMYBP-OJPZORSRSA-N	471.474	-0.541	0	40	JBAB	
COC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)C1CCNCC1	5398723	OIGFRKSBAIDFOK-CRAIPNDOSA-N	466.560	-0.435	0	40	JBAB	biogenic,in-vitro
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	27562818	FALUJJDDAGSLKQ-MJRMRKOOSA-N	496.274	-0.489	0	40	JBAB	
COC(=O)C[C@@H]1SC(=O)N(CN2CCN(CN3C(=O)S[C@H](CC(=O)OC)C3=O)CC2)C1=O	22785519	BKRLOHNDJTYTAI-TXEJJXNPSA-N	488.544	-0.227	0	40	JBAB	
Cn1c(=O)n(CC(=O)NC[C@@H]2CCCO2)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21	23108475	GUQTULYABZLEKX-INIZCTEOSA-N	470.530	-0.551	0	40	JBAB	
C[C@@]1(O)C[C@H](O)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@H]1n1cnc2c(N)nc(N)nc21	257287470	PQCPYTBPXRYTPJ-FQSKDFRHSA-N	456.507	-0.848	0	40	JBAB	
CC(C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O	643550515	AXJCOECRCHPQCO-UPCNGNSLSA-N	492.529	-0.837	0	40	JBAB	
CC(=O)OC[C@H]1O[C@@H](NC(=S)N2CCOCC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16321710	YHICQBYMVKLAMY-DFBDCSAJSA-N	476.504	-0.724	0	40	JBAB	
CCCn1c(SCC(=O)N2CCN(C(=O)CSc3n[nH]c(=O)n3CCC)CC2)n[nH]c1=O	21119764	UWPQKQRTVHMDBW-UHFFFAOYSA-N	484.608	-0.169	0	40	JBAB	
CCOC(=O)/C=c1\s/c(=C/c2cc(OC)c(O)c(OC)c2)c(=O)n1CC(=O)N1CCOCC1	97993553	BRHNRRWHGVMNSE-YUQALFBESA-N	478.523	-0.336	0	40	JBAB	
O=C(/C=C\c1ccccc1)OCC1=C[C@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]12	34707519	CVCVKDKFYYUQSF-FFSUKPETSA-N	476.478	-0.537	0	40	JBAB	
CC(=O)NCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1	575421270	ISMUZIJHPUVNGB-HOTGVXAUSA-N	479.602	-0.808	0	40	JBAB	
C[C@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	12990777	HCJZEJROIZTKDI-QWHCGFSZSA-N	457.530	-0.308	0	40	JBAB	
CCCn1c(N)c(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(=O)n(C)c1=O	14670950	KSRYWVDUXSKCDX-UHFFFAOYSA-N	483.572	-0.070	0	40	JBAB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)[C@@H]1O	17355241	JRHLMWZHWXNBLI-TXZYKDCPSA-N	490.509	-0.200	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	43465440	CQLRUIIRRZYHHS-POMTVIDWSA-N	478.406	-0.236	0	40	JBAB	biogenic,in-vitro
O=C(O)[C@H]1O[C@@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O	95620863	LBJLXDMWOKJIPQ-JENRNSKYSA-N	478.362	-0.447	0	40	JBAB	endogenous,in-man
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4403671	ASAUKXQBVMBWRJ-ATNRFADISA-N	490.414	-0.867	0	40	JBAB	
Cc1cc([C@@H](O)CNCCCn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)ccc1O	17107042	AVIBGFPSKDFDGM-SFHVURJKSA-N	472.546	-0.002	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	14114670	NWUBVFTXNGLSQE-QGZVFWFLSA-N	471.601	-0.039	0	40	JBAB	
O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2)C1	31772865	QAYZBVCNZXHXDU-QGZVFWFLSA-N	486.597	-0.052	0	40	JBAB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](Nc2ncnc3[nH]cnc23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4901360	LQANAMNEFHQXNZ-IQWHIPCCSA-N	465.419	-0.152	0	40	JBAB	
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](O)[C@@H](n3cnc4c(N(C)C)ncnc43)O[C@H]2CO)cc1	59065899	RXWNCPJZOCPEPQ-FFHWLQOYSA-N	471.518	-0.794	0	40	JBAB	in-vitro
Cc1c(Cl)cnn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12	2733011	RPHMAQXEFYASJZ-RISCZKNCSA-N	484.951	-0.101	0	40	JBAB	
COC(=O)Cn1c(=O)c(C(=O)COC(=O)CNC(=O)c2ccco2)c(N)n(Cc2ccccc2)c1=O	9167408	YUNHYDPJQSQVLE-UHFFFAOYSA-N	498.448	-0.438	0	40	JBAB	
CCCn1c(N)c(C(=O)CNc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(C)c1=O	9126011	QGWATNHTUJXVJG-UHFFFAOYSA-N	465.532	-0.145	0	40	JBAB	
O=C(NCc1ccccn1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9489730	LBNXSZRARHUNTF-SFHVURJKSA-N	462.484	-0.368	0	40	JBAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	24002129	VZFIWLHGYJZUIW-HNNXBMFYSA-N	473.573	-0.543	0	40	JBAB	
Cc1c(Cl)cnn1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12	2733009	RPHMAQXEFYASJZ-BXUZGUMPSA-N	484.951	-0.101	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1	11904462	ILGZRPNFLPSRNA-UHFFFAOYSA-N	473.554	-0.079	0	40	JBAB	
O=C(OCC1=C[C@@H](O)[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccccc1	33832447	LPLWWIHUJXWQSS-YCHYOCTRSA-N	450.440	-0.937	0	40	JBAB	biogenic,in-vitro
Cc1nn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	40146896	JUUOJDZJJWRYGF-INIZCTEOSA-N	453.546	-0.150	0	40	JBAB	
O=C1O[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)[C@H](C(=O)O)/C1=C/c1ccc(O)cc1	253529519	FBYUVKSLELLKPY-QJICFLLISA-N	488.445	-0.047	0	40	JBAB	biogenic,in-vitro
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CC(O)C2)CC(=O)N[C@H](Cc2ccccc2)C1=O	643582659	RJOSYHLCYKRKNO-RTWAWAEBSA-N	494.548	-0.044	0	40	JBAB	
COC(=O)[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4822891	OJWBHWIISIGXNW-GGOFEBJYSA-N	451.392	-0.726	0	40	JBAB	
CCN(C(=O)COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21)[C@H]1CCS(=O)(=O)C1	16050752	UNHJOEZNSCQRLO-OLZOCXBDSA-N	457.530	-0.308	0	40	JBAB	
COC(=O)[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	17424792	AUGIJDLAHWNNLZ-PYXYIPKBSA-N	468.444	-0.020	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1	9518930	XPGRRDIDPPUTLV-SFHVURJKSA-N	465.532	-0.049	0	40	JBAB	
COCCCNC(=O)[C@@H]1CCC(=O)N[C@@H](CO)C(=O)N(C)CCOc2ccccc2C(=O)N1	643569239	PKUOSRWFBTYPGG-IRXDYDNUSA-N	464.519	-0.954	0	40	JBAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)NC(C)(C)C2=O)c(=O)[nH]c1=O	9223074	YQXDQXQIFRPWNU-UHFFFAOYSA-N	458.475	-0.371	0	40	JBAB	
CC(=O)O[C@H]1[C@H](Oc2ccccc2COC(=O)[C@@]2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O	31165505	IUXQFJTWMSIYNY-VBJATJOUSA-N	466.439	-0.871	0	40	JBAB	biogenic,in-vitro
O=C(O)c1ccc(Cl)c(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	575426199	OHWHYVPLCMNLMD-RYUDHWBXSA-N	486.977	-0.092	0	40	JBAB	
COCCCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCCOc2ccccc2C(=O)N1	643569038	PPHZBBDDUPWGPA-ROUUACIJSA-N	486.529	-0.713	0	40	JBAB	
COCCN(C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@@H]1CCS(=O)(=O)C1	8757394	VRCZOLUSQNLKLP-OXQOHEQNSA-N	491.530	-0.909	0	40	JBAB	
CC(=O)N1CCN(C(=O)C2CCNCC2)C[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O	12605015	HBSKPUGMSKMIPP-NHCUHLMSSA-N	468.558	-0.261	0	40	JBAB	biogenic,in-vitro
CC(C)C[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@](C)(O)CO2	585291617	QSFVTSJIMOKVMJ-WCJKSRRJSA-N	476.578	-0.119	0	40	JBAB	
CC(C)NC(=O)N1CCN(C(=O)CS(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@H]1CCCNC1=O	5414641	BKVZYRIQYHPJNJ-ROUUACIJSA-N	493.586	-0.514	0	40	JBAB	biogenic,in-vitro
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	8778283	LDZYYVXOKDUGJB-AWEZNQCLSA-N	477.547	-0.735	0	40	JBAB	
COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O	31160375	ULPUBSPPYRXUOZ-BNEJOLLZSA-N	450.400	-0.394	0	40	JBAB	biogenic,in-vitro
CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(C)[C@@H]1CCS(=O)(=O)C1	13732531	VIXYQCIXJFHGBL-CYBMUJFWSA-N	466.559	-0.041	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	22610778	HQDOLEOIYFPRTE-QGZVFWFLSA-N	474.967	-0.358	0	40	JBAB	
COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O	31161269	ULPUBSPPYRXUOZ-OKDNKWQNSA-N	450.400	-0.394	0	40	JBAB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1F	2654748	MSRQSNDTFPCPNV-UHFFFAOYSA-N	470.479	-0.125	0	40	JBAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3ccc4ccccc4c3)[C@@H]2C1	575420884	GCUYQBOIPVHFFO-USTZCAOPSA-N	456.567	-0.235	0	40	JBAB	
CCOCCNC(=O)[C@@H]1CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CCOc2ccccc2C(=O)N1	643569056	JYVPJJUROSVDQK-SYNHAJSKSA-N	478.546	-0.566	0	40	JBAB	
CC(C)[C@]1(O)[C@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@@]4(O)O[C@]5([C@H](O)[C@H](C)CC[C@@]35O)[C@]2(O)[C@]41C	100136842	JJSYXNQGLHBRRK-IVIKTKBZSA-N	493.553	-0.188	0	40	JBAB	in-vitro
CN(C)CCCN(CC(=O)CN(CCCN(C)C)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575423571	OPBPBIWRTDQXFM-BGYRXZFFSA-N	494.724	-0.563	0	40	JBAB	
CC(=O)N[C@@H]1[C@@H](Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	4522259	CVPYGJSGINDVOV-UVBQOVKKSA-N	481.531	-0.750	0	40	JBAB	
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	71789698	QFAADIRHLBXJJS-HSMRXVHUSA-N	474.555	-0.954	0	40	JBAB	in-vitro
COc1ccc(C)cc1S(=O)(=O)N(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575421348	JDZLNKWNEZAXTO-KGLIPLIRSA-N	452.576	-0.127	0	40	JBAB	
CS(=O)(=O)N[C@H]1C[C@H]2CN(C(=O)Nc3cccnc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242207	RSMYDVPERSFQMA-JYJNAYRXSA-N	450.521	-0.657	0	40	JBAB	
Cn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O	3441631	JNOSRAQPPLBMBZ-UHFFFAOYSA-N	479.298	-0.323	0	40	JBAB	
CCS(=O)(=O)NCCNC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O	31220734	QMCYDDGMRAIXHQ-UHFFFAOYSA-N	492.558	-0.890	0	40	JBAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N(C)[C@H]1CCS(=O)(=O)C1	104079982	XPCQIFKXULSUDN-YPMHNXCESA-N	466.559	-0.185	0	40	JBAB	
Cc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCOCC1	3303614	BURINSZNSCAOBV-UHFFFAOYSA-N	480.499	-0.965	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2C[C@@H](O)CN(C(=O)CCn3cnc4ccccc43)C[C@@]2(C)O)n(C)c1=O	257306281	STPRJNQDQLQWMX-HGDBAGAISA-N	495.540	-0.241	0	40	JBAB	
CC(C)C[C@H](N)[C@@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	3872463	QFAADIRHLBXJJS-XPYWIHLFSA-N	474.555	-0.954	0	40	JBAB	in-vitro
CC1(C)O[C@H]2[C@@H](OC[C@H](N)CO[C@H]3[C@H]4CO[C@H](O4)[C@H]4OC(C)(C)O[C@H]34)[C@H]3CO[C@@H](O3)[C@@H]2O1	306121596	IUJWYZAQTWUKJU-CSKNYYRHSA-N	459.492	-0.366	0	40	JBAB	in-vitro
Cc1ccc2nc(COCC(=O)N3C[C@H](O)[C@@H](n4cnc5c(=O)n(C)c(=O)n(C)c54)C3)[nH]c2c1	257254747	KEMQFRWVPQCBRM-HOTGVXAUSA-N	467.486	-0.421	0	40	JBAB	
O=C(Cn1[nH]c(=O)ccc1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9223478	ZDIQHANLCVCIOC-UHFFFAOYSA-N	463.516	-0.204	0	40	JBAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O	12746033	KXCNDACHFAUVCI-OXQOHEQNSA-N	473.515	-0.393	0	40	JBAB	
COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(C4CCN(C(C)=O)CC4)C3)C2=O)cc1	225395330	UFZVIRMKSFHCGA-RTWAWAEBSA-N	484.553	-0.158	0	40	JBAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575426606	WTAMLFDGMBYDEL-UONOGXRCSA-N	495.601	-0.477	0	40	JBAB	
O=C(NC1CS(=O)(=O)C1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccnc(N3CCOCC3)c2)C1	585108738	QAXLVLCNJNDWBH-QXAKKESOSA-N	450.561	-0.189	0	40	JBAB	
COc1c2c(cc3c1OCO3)C[C@H]([C@@H]1C(=O)NC(=O)N(C)C1=O)[C@@]1(C2)C(=O)NC(=O)N(C)C1=O	9234356	ADKBAWJVGWFRBU-VPOQAHPWSA-N	472.410	-0.842	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)c3cccc(CN)c3)C[C@H](O)C[C@]2(C)O)n(C)c1=O	585284523	FXPPOWIXSPMXLU-VVBPWWLESA-N	456.503	-0.909	0	40	JBAB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	8753740	KRUFIKNSPBQQLH-CMDGGOBGSA-N	450.473	-0.709	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1	22628423	MTBCSROQLPLZNW-LJQANCHMSA-N	468.576	-0.313	0	40	JBAB	
COc1ccc([C@H](CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)N2CCOCC2)cc1	23845170	KEFQXHJTEHZOEJ-KRWDZBQOSA-N	456.503	-0.368	0	40	JBAB	
C[C@@]1(O)CC2(CCN(C(=O)[C@@H](N)CCCCN)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21	585284445	FROZKTHBZQUNRJ-LRDNONRASA-N	461.571	-0.479	0	40	JBAB	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	105689003	QJKHZNZHQXABJA-XGZVRMHOSA-N	466.487	-0.053	0	40	JBAB	biogenic
CSCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13541716	OBVHKUFUDCPZDW-JYJNAYRXSA-N	452.581	-0.373	0	40	JBAB	
CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O	100393359	BMZNJVXOLCBDPZ-YRYTXJGESA-N	453.576	-0.383	0	40	JBAB	biogenic,in-vitro
C[C@@H]1CN(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	13878655	IGXGCCOOJXDGRP-ANQUJSFKSA-N	484.527	-0.239	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F	22628490	ATBDDKCYMYKHIJ-GOSISDBHSA-N	490.529	-0.343	0	40	JBAB	
NC(=O)[C@@H]1CCCN(CCCNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1	58325547	AJPOSCGWUTYVQP-MRXNPFEDSA-N	451.549	-0.876	0	40	JBAB	
CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O	238752645	VBQDUSUKSGAFMN-MKKLKVPQSA-N	484.557	-0.525	0	40	JBAB	biogenic,in-vitro
COc1c2c(cc3c1OCO3)C[C@H]([C@H]1C(=O)NC(=O)N(C)C1=O)[C@@]1(C2)C(=O)NC(=O)N(C)C1=O	9234359	ADKBAWJVGWFRBU-XYQMPLONSA-N	472.410	-0.842	0	40	JBAB	
Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1CCN1CCOCC1	22615631	WWUCORILJMVSIZ-UHFFFAOYSA-N	459.551	-0.569	0	40	JBAB	
CN(C)CCCN(CC(=O)CN(CCCN(C)C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	575423576	OPBPBIWRTDQXFM-WOJBJXKFSA-N	494.724	-0.563	0	40	JBAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN2CCOCC2)c(C)c1	22628481	RNXMNHOCAATLST-LJQANCHMSA-N	482.603	-0.086	0	40	JBAB	
Cc1c(C)[n+]([O-])c([C@H](c2ccc(O)cc2)C2C(=O)NC(=O)NC2=O)n1CCN1CCOCC1	524733708	IGXAWTFWYNLEKD-QGZVFWFLSA-N	457.487	-0.110	0	40	JBAB	
O=C(Nn1c(=O)c2cc3c(=O)n(NC(=O)c4cccnc4)c(=O)c3cc2c1=O)c1cccnc1	3144061	YYTHJYFBGJFMBF-UHFFFAOYSA-N	456.374	-0.530	0	40	JBAB	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	35361952	QJKHZNZHQXABJA-GFJCLWMYSA-N	466.487	-0.053	0	40	JBAB	
COCCNC(=O)CN1CCN(S(=O)(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)CC1	40310237	VZNWNAZOOPEJAK-UHFFFAOYSA-N	484.575	-0.519	0	40	JBAB	biogenic
COc1ccc(CC(=O)N[C@H](C)C(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1	58152043	RLLRUVGJDKCYOB-OAHLLOKOSA-N	455.533	-0.378	0	40	JBAB	
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	248081818	QFAADIRHLBXJJS-KUHBDSFDSA-N	474.555	-0.954	0	40	JBAB	
CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=S)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4805201	CZXABGGUEFLEAG-AISVETHESA-O	469.492	-0.136	0	40	JBAB	
Cn1c(N)c(C(=O)COC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(=O)n(C)c1=O	9284173	FRUDTTJEXNXTDW-UHFFFAOYSA-N	489.510	-0.747	0	40	JBAB	
COc1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCOCC1	62284393	FMJSQNZLALAHQB-QGZVFWFLSA-N	487.600	-0.339	0	40	JBAB	
CN(C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1	12080806	UUMCGNLWIOUSFA-HNNXBMFYSA-N	477.381	-0.020	0	40	JBAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(CC(=O)NC3CC3)CC2)c1	14168270	CPRQUIYGALKFFJ-UHFFFAOYSA-N	453.565	-0.698	0	40	JBAB	
Cc1cn([C@@H]2CC[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O	13546289	URGJWIFLBWJRMF-SFYZADRCSA-N	466.169	-0.134	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@@H](n2ncc(=O)n(Cc3ccccc3)c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	9981114	QCGYEFHYQACXPY-FRYIKTPZSA-N	461.427	-0.223	0	40	JBAB	
Cn1cnc2c1c(=O)n(CC(=O)N1C[C@@H](C(=O)N3CCOCC3)Oc3ccccc31)c(=O)n2C	12506697	QEPMUMFNORBYLF-INIZCTEOSA-N	468.470	-0.913	0	40	JBAB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](O)c3ccccc3)[C@@H]2SC1	1530586	OLVCFLKTBJRLHI-RBOXIYTFSA-N	462.513	-0.226	0	40	JBAB	biogenic,in-vitro
COc1ccc(C[C@H](NC(=O)[C@]2(O)C[C@H](NC(=O)c3cccc(F)c3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1	3838733	SZHGUDZHBGLRKF-MAEPKYQWSA-N	489.500	-0.608	0	40	JBAB	biogenic,in-vitro
O=C1O[C@@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)[C@@H](C(=O)O)/C1=C/c1ccc(O)cc1	35458004	FBYUVKSLELLKPY-DBSLVLELSA-N	488.445	-0.047	0	40	JBAB	biogenic,in-vitro
O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)C1=CN2CCS(=O)(=O)N=C2C=C1	12627038	QODDTHJCRIJCPK-UHFFFAOYSA-N	480.568	-0.038	0	40	JBAB	
O=C(NCCN1CCOCC1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	22610785	RNVBNWFONQJNOF-MRXNPFEDSA-N	460.940	-0.748	0	40	JBAB	
Cn1c(=O)c2c(ncn2CCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n(C)c1=O	12676171	MOXVCHXYKZLTSR-UHFFFAOYSA-N	476.515	-0.517	0	40	JBAB	
O=C(CN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1)N1CCOCC1	35325787	XVZNKJRPSSKDNH-QGZVFWFLSA-N	458.515	-0.186	0	40	JBAB	
O=C(NCc1cccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9489732	IIUCVJLWXJQMCW-SFHVURJKSA-N	462.484	-0.368	0	40	JBAB	
O=c1ccn([C@@H]2CC[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1	13546305	OTXOHOIOFJSIFX-SVRRBLITSA-N	452.142	-0.443	0	40	JBAB	
CNS(=O)(=O)c1ccc(CCC(=O)N(C)[C@H]2CC[C@@](O)(Cn3ccc(O)nc3=O)[C@H](O)C2)cc1	257201984	AJZFNWMLJZUCAQ-AQOAWAETSA-N	494.570	-0.407	0	40	JBAB	
CCN(CC(=O)N1CCN(S(C)(=O)=O)CC1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1	22010527	FKSMIBGVABYIPS-UHFFFAOYSA-N	467.548	-0.134	0	40	JBAB	
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@@H](O)[C@@H]1O	9228252	PAOANWZGLPPROA-AYMMHLMVSA-N	499.528	-0.164	0	40	JBAB	biogenic
CN(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)S(=O)(=O)c1ccc(Cl)cc1	3319592	OATSQMAOFAXJRE-UHFFFAOYSA-N	458.880	-0.634	0	40	JBAB	
CSc1nc2c(nc(C)c(=O)n2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1	17217592	OCGCRXHKNHZQSV-GNTLTTKYSA-N	482.471	-0.166	0	40	JBAB	
O=C(OCC1=C[C@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12)c1ccccc1	31156322	LPLWWIHUJXWQSS-HSUMXJBNSA-N	450.440	-0.937	0	40	JBAB	biogenic,in-vitro
Cn1cc(/C=C/C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(=O)n(C)c1=O	32865348	PEKWSYRGMHPDNF-KBOKABMXSA-N	461.496	-0.139	0	40	JBAB	
O=C1O[C@H](c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)[C@H](C(=O)O)/C1=C/c1ccc(O)cc1	35458015	FBYUVKSLELLKPY-TXPRTWBESA-N	488.445	-0.047	0	40	JBAB	biogenic,in-vitro
O=C(CN1CCN(C(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1)N1CCOCC1	36386362	AFGGWIZCVRYTSA-UHFFFAOYSA-N	470.574	-0.031	0	40	JBAB	
C[C@@]1(O)C[C@H](O)CN(C(=O)c2cccc(OCC(=O)O)c2)C[C@H]1n1cnc2c(N)nc(N)nc21	257273936	NIVPBXJMGGPPQS-DEOKDLAOSA-N	471.474	-0.347	0	40	JBAB	
CC(=O)Nc1nc2c(ncn2[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1	12364468	VAOWFBIAKCKHTP-VYHVBIQSSA-N	451.392	-0.598	0	40	JBAB	
CCn1c(=O)c(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(N)n(Cc2ccccc2)c1=O	22797976	DTNFIEWJEMTVOD-UHFFFAOYSA-N	468.558	-0.261	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)n(C)c1=O	9715161	KKTLIQXKQQHYML-UHFFFAOYSA-N	487.476	-0.040	0	40	JBAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	4705873	KGJQEARCAAWMOO-QXCZDIPSSA-N	481.531	-0.750	0	40	JBAB	
O=c1c(O)c(-c2ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)c2)oc2cc(O)cc(O)c12	45108160	OIUBYZLTFSLSBY-UKRBMAOQSA-N	464.379	-0.539	0	40	JBAB	
CC(=O)Nc1nnc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1	224498116	UHULMJJJBUGDKT-UHFFFAOYSA-N	491.573	-0.125	0	40	JBAB	
Cc1noc(C)c1CN[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O	225501303	YAHNRBFJLILEHA-AXUOBQJMSA-N	454.553	-0.987	0	40	JBAB	biogenic,in-vitro
O=C1CNC(=O)C2(C/C=C/C[C@H]3COCC[C@@H]3N1)CCN(C(=O)Cn1ccc(O)nc1=O)CC2	257257734	KQWPXAFQKXTVQE-BCGROGQWSA-N	473.530	-0.455	0	40	JBAB	
COC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C(=O)OC)[C@@H]1c1cccnc1	6546403	AFRZVJRINSHQDZ-KQGZCTBQSA-N	450.476	-0.050	0	40	JBAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	25193784	AZLPIKUJVGSBEV-UHFFFAOYSA-N	492.485	-0.714	0	40	JBAB	
CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCNC[C@H]3C(=O)NC[C@H]1O2	253400842	MAKTXLOJJSKFSY-LKCYJCQHSA-N	466.560	-0.535	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1c(-c2ncccn2)noc1=O	502729882	WZLYIHUHPHINQN-UHFFFAOYSA-N	476.471	-0.039	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2COC3(CCN(C(=O)[C@@H]4CCCNC4)CC3)C[C@@]2(C)O)n(C)c1=O	585285526	KHPYZASUVWMNOG-XCGNWRKASA-N	474.562	-0.493	0	40	JBAB	
O=C(/C=C/c1ccccc1)OCC1=C[C@@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]12	34707526	CVCVKDKFYYUQSF-RYHIULGRSA-N	476.478	-0.537	0	40	JBAB	
Cc1cc(C)nc(SCCn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1	21727623	LOQKSEXIVAAKOZ-UHFFFAOYSA-N	460.564	-0.263	0	40	JBAB	
CC(=O)O[C@H]1[C@H](Oc2ccccc2COC(=O)[C@]2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O	31165509	IUXQFJTWMSIYNY-OILANYPGSA-N	466.439	-0.871	0	40	JBAB	biogenic,in-vitro
C[C@@]1(O)CC2(CCN(C(=O)[C@@H](N)CCC(=O)O)CC2)OC[C@H]1n1cnc2c(N)nc(N)nc21	585286919	XLMYOCBSEHKDJO-AVCJSFLBSA-N	462.511	-0.744	0	40	JBAB	
COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)C2=O)cc1	22931428	DVPUZHGRLQDJPT-IIBYNOLFSA-N	479.559	-0.702	0	40	JBAB	
CCCCC[C@@H]1O[C@H](O)C[C@H]1SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	299817160	ICRIFHIWWXQBPY-TVRNETQVSA-N	463.553	-0.347	0	40	JBAB	in-vitro
CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=S)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4805204	CZXABGGUEFLEAG-PKRADWSKSA-O	469.492	-0.136	0	40	JBAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C2=O	9586442	JGFSBSFNDMEKLI-WIUDPPPLSA-N	463.491	-0.471	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3cc(Cl)ccn3)CC2)cc1C(N)=O	12798508	PKVBURSFZPFPKO-UHFFFAOYSA-N	468.923	-0.565	0	40	JBAB	
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NC(=O)N[C@H]1CCS(=O)(=O)C1	35335116	DERASIBCCBSYAT-INIZCTEOSA-N	458.562	-0.853	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1	102128910	MMIYIXNBZGBWML-IRXDYDNUSA-N	463.512	-0.123	0	40	JBAB	
CO[C@@H]1[C@H](c2cnc(O)nc2O)O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H]1O	1529045148	FKBRHLYKLROHLQ-KVPKETBZSA-N	498.167	-0.953	0	40	JBAB	
COc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N(C)CC(N)=O)N(C(=O)c3cnccn3)C2)c1	4200893	HOGQANOPWYELBX-YOEHRIQHSA-N	455.475	-0.166	0	40	JBAB	biogenic,in-vitro
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)N[C@@H]4CCS(=O)(=O)C4)CC3)nc21	13644295	BMORXDVHWQRXIG-GFCCVEGCSA-N	480.572	-0.307	0	40	JBAB	
COc1cc([C@@H]2[C@]3(O)C[C@H]4OC(=O)[C@](O)(C3)[C@H](C(=O)c3ccccc3)[C@@]2(O)[C@@H]4O)oc(=O)c1	100006384	HXMNPMMYMNLSAN-DAYVSEOPSA-N	458.419	-0.482	0	40	JBAB	in-vitro
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575425913	IZHCDKDVWJKSFQ-CABCVRRESA-N	495.601	-0.477	0	40	JBAB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c1	12924035	LDOFSYIJOSRZSW-UHFFFAOYSA-N	485.522	-0.019	0	40	JBAB	
O=C(O)[C@H]1O[C@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O	34541037	JDOFZOKGCYYUER-UNJWAJPSSA-N	462.363	-0.152	0	40	JBAB	
C[C@]1(O)COC2(CCN(C(=O)Cn3cnc4ccccc4c3=O)CC2)C[C@@H]1NS(C)(=O)=O	257240932	HVTZMCUYQUCINJ-PXNSSMCTSA-N	464.544	-0.153	0	40	JBAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1	9576761	LTJDZSYRGMJSKP-GOSISDBHSA-N	452.533	-0.331	0	40	JBAB	
CCOC(=O)/C=c1\s/c(=C\c2cc(OC)c(O)c(OC)c2)c(=O)n1CC(=O)N1CCOCC1	13041408	BRHNRRWHGVMNSE-KODDWTJMSA-N	478.523	-0.336	0	40	JBAB	
Cn1c(=O)c2[nH]c(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)nc2n(C)c1=O	54263497	WXLILBOKWAXKCP-UHFFFAOYSA-N	466.546	-0.569	0	40	JBAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)NCC(=O)NCC(=O)O)CC2)C(C)C)cc1	8918421	DXPDAQIXUBJOCI-FQEVSTJZSA-N	496.586	-0.146	0	40	JBAB	biogenic
CCCn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)c(=O)n(C)c1=O	10900150	QNSGRGBOUBZVDP-UHFFFAOYSA-N	492.432	-0.339	0	40	JBAB	
CSc1nc2c(nc(C)c(=O)n2[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1	17217594	OCGCRXHKNHZQSV-IUWMUCMRSA-N	482.471	-0.166	0	40	JBAB	
C[C@@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)C(=O)c4cc5c(cc43)OCCO5)CC2)C[C@@H](C)O1	30587275	CJBGGTBCNOZBSV-HUUCEWRRSA-N	480.543	-0.084	0	40	JBAB	
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	59765889	JXASPPWQHFOWPL-LFXZADKFSA-N	478.406	-0.236	0	40	JBAB	biogenic
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@@H](c4c(O)n(C)c(=O)n(C)c4=O)N(C[C@@H]2O)[C@@H]3C1)OCO5	105369645	WUGZVVSUKLMSKB-ONOHEDCGSA-N	455.467	-0.121	0	40	JBAB	
O=C(O)[C@@H]1O[C@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@H](O)[C@H]1O	2061000098	JDOFZOKGCYYUER-FKAKKMJLSA-N	462.363	-0.152	0	40	JBAB	
CCOCCNC(=O)[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@@H]2COc2ccccc2C(=O)N1	643567197	UMXUBASWDBYKII-RDBAUFEQSA-N	490.557	-0.423	0	40	JBAB	
COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O	35270867	ULPUBSPPYRXUOZ-LIRZEXBASA-N	450.400	-0.394	0	40	JBAB	biogenic,in-vitro
O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCNC2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586589	VDLJYDSOTNXHBK-FVTFTPSCSA-N	481.565	-0.011	0	40	JBAB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC[C@H](O)c2cc(O)cc(O)c2)n(C)c1=O	17107040	ODFAFAZHRQPLJP-KRWDZBQOSA-N	474.518	-0.605	0	40	JBAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)[C@H]1O	33708946	JRHLMWZHWXNBLI-UQXXPGKQSA-N	490.509	-0.200	0	40	JBAB	
O=C(NCCN1CCOCC1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1	408614905	JOQODSYOFUOGJE-SFHVURJKSA-N	460.531	-0.275	0	40	JBAB	
CC(C)C(=O)N[C@@H](C)C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	12894142	RJAUFNLRUZMMPE-INIZCTEOSA-N	453.565	-0.088	0	40	JBAB	
C[C@H]1CN(C(=O)[C@@H]2CC(=O)N[C@@H](CO)C(=O)N(C)CCOc3ccccc3C(=O)N2)C[C@@H](C)O1	643568078	IQLKGFNHKFLMNA-MVJTYMMSSA-N	476.530	-0.861	0	40	JBAB	
CS(=O)(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1	12799269	XZWITWKZUNZIJQ-UHFFFAOYSA-N	473.573	-0.038	0	40	JBAB	
CN(C)C[C@@H]1OCCOCCO[C@@H](CN(C)C)[C@@H](CN(C)C)OCCOCCO[C@@H]1CN(C)C	17139486	JUQIWQGTHFBLNJ-WAPCQROESA-N	492.702	-0.180	0	40	JBAB	
C[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(CCNS(=O)(=O)N2CCOCC2)CC1	58210205	GAFFIHKNIXGZNP-OAHLLOKOSA-N	459.594	-0.823	0	40	JBAB	
COCCn1c(N)c(C(=O)CN2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)c(=O)[nH]c1=O	23185587	YUKZWXXSLQBWRF-UHFFFAOYSA-N	499.528	-0.176	0	40	JBAB	
CC1=C(CC[C@H](C)O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1	1534685678	UVQIAWUKMXIJAO-IWNCPINUSA-N	490.590	-0.039	0	40	JBAB	
NC(=O)CCCNC(=O)[C@]1(O)C[C@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1	1772594416	BXJLSNJJOJSSQQ-OJIVJNGMSA-N	478.424	-0.296	0	40	JBAB	
COC(=O)CC1=C(C(=O)OC)[C@@]2(C(=O)N(CC(=O)OC)c3ccccc32)C(C(=O)OC)=C(N)O1	2377899	NDJIOCIIEBAOGS-JOCHJYFZSA-N	474.422	-0.192	0	40	JBAB	
O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N[C@@H]1CCS(=O)(=O)C1	12624399	AGNUEXGDSLNNJY-CYBMUJFWSA-N	464.493	-0.693	0	40	JBAB	
O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O	143373647	SESCDMOORXHBNL-UHFFFAOYSA-N	486.511	-0.695	0	40	JBAB	
CN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[C@@H]1CNc2[nH]c(N)nc(=O)c2N1C	223670610	KMPQFUDYMFFSDB-STQMWFEESA-N	459.463	-0.276	0	40	JBAB	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(O)[C@@H]2[C@@H](O)[C@H](C[C@H]24)[C@@H](OC)[C@H]1O	249685231	FPECZWKKKKZPPP-ZCRQFGODSA-N	453.576	-0.527	0	40	JBAB	biogenic
O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12	4349685	OIUBYZLTFSLSBY-GIWSLNRASA-N	464.379	-0.539	0	40	JBAB	
CCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)ccc12	36369703	NQNQVDSDHNAVHV-WWEWDKITSA-N	453.488	-0.673	0	40	JBAB	
Cc1cn([C@H]2CN(C(=O)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)C[C@@H]2O)c(=O)nc1O	257255823	KJAICVRBKGZEFK-ROUUACIJSA-N	477.543	-0.749	0	40	JBAB	
COc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1	5433812	SMHPXPPJIXLSAO-VQTJNVASSA-N	471.558	-0.257	0	40	JBAB	biogenic,in-vitro
C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)n1cnc2c1c(=O)n(C)c(=O)n2C	12627646	IRTULQCIDOKACU-CYBMUJFWSA-N	476.515	-0.346	0	40	JBAB	
O=P(O[C@H]1CCS(=O)(=O)C1)(O[C@@H]1CCS(=O)(=O)C1)O[C@@H]1CCS(=O)(=O)C1	13739191	CKXKYDWBICWVQL-UTUOFQBUSA-N	452.465	-0.294	0	40	JBAB	
O=C(NCCCn1ccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	9489538	RUAYTROQZNAXAP-INIZCTEOSA-N	457.459	-0.169	0	40	JBAB	
COc1ccc(OCCN2CCN(C(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1	23805607	XCAGTCKCTUNCNJ-UHFFFAOYSA-N	456.503	-0.335	0	40	JBAB	
C[C@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)C[C@H](C)O1	23195163	IDCGQHVWMKFBNQ-GJZGRUSLSA-N	485.588	-0.032	0	40	JBAB	
Cc1nnsc1C(=O)N1CCC(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	43987151	FMAYXYKWDNWPFT-UHFFFAOYSA-N	460.520	-0.738	0	40	JBAB	
C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O	643567097	RXLUEIRQHULLIS-GXLIZGDTSA-N	472.542	-0.050	0	40	JBAB	
CNC(=O)CNC(=O)Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O	9219665	VTNWZTPXOZXLJL-UHFFFAOYSA-N	450.455	-0.089	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	9477027	PHKRHADGKGCJNO-UHFFFAOYSA-N	451.871	-0.931	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1	13143654	WIOVCVFNEFRAKJ-HZPDHXFCSA-N	451.501	-0.289	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](Nc2ncnc3[nH]cnc23)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4901359	LQANAMNEFHQXNZ-RMVLQADPSA-N	465.419	-0.152	0	40	JBAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	12080643	VHJKQWUYIKSYNU-IBGZPJMESA-N	496.542	-0.950	0	40	JBAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9600353	VHJKQWUYIKSYNU-LJQANCHMSA-N	496.542	-0.950	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)n(C)c1=O	13096799	WMBIUUVBLNHORZ-UHFFFAOYSA-N	463.560	-0.026	0	40	JBAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)Nc1nnc(CC(=O)N2CCOCC2)s1	245227476	OIVYXJXRHUCKAE-RDXDGJJNSA-N	457.512	-0.069	0	40	JBAB	
O=C(O)C[C@@](O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)C(O)=C2O)cc1)C(=O)O	1560406085	MBBGMWLITLHCQJ-MWKWTDJYSA-N	458.372	-0.805	0	40	JBAB	
CCCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]1CCS(=O)(=O)C1	9493396	QRMISRWYHRRSCM-INIZCTEOSA-N	489.572	-0.108	0	40	JBAB	
CCOc1ccc(NC(=O)C2CCN(S(N)(=O)=O)CC2)cc1S(=O)(=O)N1CCOCC1	12848111	XJWOSEBBQSEESS-UHFFFAOYSA-N	476.577	-0.040	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1	22628427	MTBCSROQLPLZNW-IBGZPJMESA-N	468.576	-0.313	0	40	JBAB	
C#CCOc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3cnc4c(N(C)C)ncnc43)O[C@H]2CO)cc1	221530830	JXBIGWQNNSJLQK-FAYMXASBSA-N	495.540	-0.790	0	40	JBAB	
CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@H](OC)[C@@H]([C@@H]13)[C@]1(O)[C@@H]2[C@@H](O)[C@H](C[C@H]24)[C@H](OC)[C@H]1O	249685224	FPECZWKKKKZPPP-AGBHCVRPSA-N	453.576	-0.527	0	40	JBAB	biogenic
Cn1c(=O)c2c(ncn2[C@@H]2C[C@@H](O)CN(C(=O)c3ccc4c(c3)ncn4C)C[C@@]2(C)O)n(C)c1=O	257317368	VJMNRFDDMICPMB-KFOHMRLHSA-N	481.513	-0.481	0	40	JBAB	
CC(=O)NC1=CCN([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)=N1	5371836	OOHIITMXGVAQIS-XOYOTBSWSA-N	455.420	-0.650	0	40	JBAB	
CN(C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1	12080805	OOUPGVCRSUQDLY-CQSZACIVSA-N	463.354	-0.410	0	40	JBAB	
COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ncccn3)CC2)c1	20465081	KZKPHQTZKRWEDO-FUMNGEBKSA-N	458.519	-0.082	0	40	JBAB	biogenic,in-vitro
Nc1nc(=O)c2nc(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	8626487	QXARTGUOGAZGKO-ZDUSSCGKSA-N	455.431	-0.002	0	40	JBAB	
C[C@@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(=O)NCC(=O)O	16042905	OHARMSHADYWKEG-GFCCVEGCSA-N	459.455	-0.128	0	40	JBAB	biogenic
CC1=NN(CCN2CCOCC2)c2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2[C@H]1C	22535338	PSOJUUNKEAVGDG-KRWDZBQOSA-N	474.566	-0.682	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2cccnc2)cc1OC	9489742	NEIFDWQDXOLTIG-SFHVURJKSA-N	464.500	-0.122	0	40	JBAB	
CCN(C(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9633528	VZHKQKGIRIPQNQ-UHFFFAOYSA-N	486.485	-0.606	0	40	JBAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)cc1	23251601	SVUWODOLYKBZQH-UHFFFAOYSA-N	453.565	-0.648	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@H]2CC3(CCN(C(=O)CCCCN)CC3)OC[C@]2(C)O)n(C)c1=O	585284916	JFEYWFSDBUYLKL-BTYIYWSLSA-N	462.551	-0.364	0	40	JBAB	
C[C@]12C[C@]3(O)O[C@@H](O1)[C@]1(CCc4ccccc4)[C@H]3C[C@@]21O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2061000860	QSBMJCPYWVDTOG-WVTUIILWSA-N	450.484	-0.582	0	40	JBAB	
COCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1	9600198	DIQLAYKABQQQOO-CYBMUJFWSA-N	450.311	-0.325	0	40	JBAB	
N[C@@H](CCC(=O)O)C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1	643586448	CZTGVKOCWVEHIP-CTAFRAEOSA-N	499.536	-0.818	0	40	JBAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O	12567450	FIQHAGJVLVNOHI-OAQYLSRUSA-N	462.474	-0.432	0	40	JBAB	
C[C@H]1C[C@@H]1C(=O)NCC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	24756816	LPPWOGODQLSRLX-RDJZCZTQSA-N	451.549	-0.477	0	40	JBAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCCOC)CC1	27915045	CEMMGXJMURRMHE-UHFFFAOYSA-N	470.504	-0.180	0	40	JBAB	
COc1ccc(OC)c(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	575425411	YZFBUHMAFGDIIE-CHWSQXEVSA-N	468.575	-0.427	0	40	JBAB	
C[C@H]1CN(C(=O)[C@@H]2CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCOc3ccccc3C(=O)N2)C[C@@H](C)O1	643566805	YZESECJJKUJZKB-VEFYKFFOSA-N	490.557	-0.425	0	40	JBAB	
CC(C)[C@H]1NC(=O)CC[C@@H](C(=O)O)NC(=O)C[C@H](c2ccc(F)cc2)NC(=O)[C@H](CO)NC1=O	643569855	UAOJVVUORIAIOT-CYJAXWMASA-N	480.493	-0.646	0	40	JBAB	
CC(=O)N[C@H](Cc1ccc(O)c(-c2cc(C[C@H]3NC(=O)[C@H](CC(=O)O)NC3=O)ccc2O)c1)C(=O)O	1549184264	OCRUFTOJYHVYAX-FGTMMUONSA-N	499.476	-0.103	0	40	JBAB	
CCCCN(C(=O)CCC(=O)OCC(=O)NC(=O)NCC)c1c(N)n(CCC)c(=O)[nH]c1=O	16050381	LZYUWJHTKDVGDF-UHFFFAOYSA-N	468.511	-0.169	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1	9489528	DJYBULGMMTVBNG-KRWDZBQOSA-N	451.505	-0.439	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1O	12153094	CQLRUIIRRZYHHS-KFYOCGBTSA-N	478.406	-0.236	0	40	JBAB	
C[C@]1(O)COC2(CCN(C(=O)[C@@H](N)CCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21	257297152	RGCLWRSCPPQCOH-ZKTNFTSUSA-N	462.511	-0.744	0	40	JBAB	
CN1C(=O)C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O	14169605	WDEDGQUZXBQQBZ-UHFFFAOYSA-N	466.472	-0.899	0	40	JBAB	
Cn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1[C@@H]1CCS(=O)(=O)C1	8777533	JELDJUAREGKIKS-GFCCVEGCSA-N	455.562	-0.003	0	40	JBAB	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](c4c(O)n(C)c(=O)n(C)c4=O)N(C[C@H]2O)[C@@H]3C1)OCO5	20410849	WUGZVVSUKLMSKB-FJFDBGDZSA-N	455.467	-0.121	0	40	JBAB	biogenic
C[C@@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	12990773	HCJZEJROIZTKDI-CHWSQXEVSA-N	457.530	-0.308	0	40	JBAB	
C[C@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	2037879861	USPKSDJDRZQMEW-LKTVYLICSA-N	480.909	-0.425	0	40	JBAB	
CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)NC(=O)N[C@@H]1C	96320557	YGSLOVJBKNWDTM-LLVKDONJSA-N	468.488	-0.015	0	40	JBAB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	575426197	OHWHYVPLCMNLMD-NEPJUHHUSA-N	486.977	-0.092	0	40	JBAB	
Cc1cn([C@@H]2CO[C@H](CNC(=O)CCN3CCCC3=O)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1O	1615120296	JXVQNUTWXDBIQL-KJWYOANISA-N	450.492	-0.154	0	40	JBAB	
O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1	8749554	XEGZUGLEIBVWTE-OAHLLOKOSA-N	468.557	-0.315	0	40	JBAB	
Nc1nc2c(c(=O)[nH]1)N=C(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2	11536135	UXFQDXABPXWSTK-ZDUSSCGKSA-N	471.430	-0.439	0	40	JBAB	endogenous,in-man
CN/C(CC(=O)O)=C(/O)N([C@@H](C(N)=O)c1ccc(O)cc1)[C@@H]1C(=O)[N+]2=C(C(=O)O)C(C)(C)S[C@H]12	1560406231	SWIIORKPAGDLLI-SRGSSDFISA-O	493.518	-0.060	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1	9806060	HRGZPLSTHRISLP-KRWDZBQOSA-N	494.595	-0.038	0	40	JBAB	
Cn1c(N)c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(=O)n(C)c1=O	3360083	CDSIFTNUWYWCIL-UHFFFAOYSA-N	470.529	-0.446	0	40	JBAB	
Cc1nnsc1C(=O)N[C@H]1CCN(C(=O)COCC(=O)O)[C@H](C(=O)N[C@H](CC(C)C)C(N)=O)C1	4221709	HQODKAVWXJSNLI-MJBXVCDLSA-N	498.562	-0.947	0	40	JBAB	biogenic,in-vitro
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)C1=CN2CCS(=O)(=O)N=C2C=C1	10024512	XPUXYKFHTFOHCX-UHFFFAOYSA-N	472.570	-0.117	0	40	JBAB	
CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)NC[C@H]2CCCO2)c(=O)n3C)CC1	17144013	FBCMDJYLKDEFQC-MRXNPFEDSA-N	458.519	-0.633	0	40	JBAB	
CO[C@@H]1[C@H](c2cnc(O)nc2O)O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]1O	1529045165	FKBRHLYKLROHLQ-NGJRWZKOSA-N	498.167	-0.953	0	40	JBAB	
Cn1c(SCCSc2nc3c(c(=O)[nH]c(=O)n3C)n2C)nc2c1c(=O)[nH]c(=O)n2C	8934284	LAARBOINHOTVFW-UHFFFAOYSA-N	450.506	-0.882	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1	9806057	HRGZPLSTHRISLP-QGZVFWFLSA-N	494.595	-0.038	0	40	JBAB	
CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)CN21	15708661	GGTHQVUVDLDVDR-KSZLIROESA-N	454.641	-0.627	0	40	JBAB	biogenic,in-vitro
O=C(/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)NCCCCCCNC(=O)C(F)(F)F	43771815	CSMRZKBUOFUSRQ-JHCHYBNPSA-N	492.451	-0.454	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)ccc1O	59733059	CQLRUIIRRZYHHS-JMHNPADLSA-N	478.406	-0.236	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	9662163	DIJJWESHQRFUEL-HNNXBMFYSA-N	474.557	-0.182	0	40	JBAB	
Cn1cnc2c1c(=O)n(CCCN1CCN(S(=O)(=O)c3ccccc3F)CC1)c(=O)n2C	22892921	ZCTRGLZZNMVKLA-UHFFFAOYSA-N	464.523	-0.031	0	40	JBAB	
OCCN(CCO)[C@H]([C@@H](N(CCO)CCO)n1nnc2ccccc21)n1nnc2ccccc21	23469487	TXVIJCVHQLERFX-VXKWHMMOSA-N	470.534	-0.553	0	40	JBAB	
Cc1c(Cl)cnn1CC(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12	2733012	RPHMAQXEFYASJZ-FZMZJTMJSA-N	484.951	-0.101	0	40	JBAB	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)C[C@@H](C)O1	32895753	VOVDKNRGQNULKS-BETUJISGSA-N	459.550	-0.484	0	40	JBAB	
COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3cnc4c(N(C)C)ncnc43)O[C@H]2CO)cc1	59817043	RXWNCPJZOCPEPQ-CIYCUSFMSA-N	471.518	-0.794	0	40	JBAB	in-vitro
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O	2061000197	CQLRUIIRRZYHHS-JFJVLCAJSA-N	478.406	-0.236	0	40	JBAB	
COc1ccc([C@]2(C)NC(=O)N(NC(=O)CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)C2=O)cc1	22931431	DVPUZHGRLQDJPT-IERDGZPVSA-N	479.559	-0.702	0	40	JBAB	
CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@H](c4c(O)n(C)c(=O)n(C)c4=O)N(C[C@@H]2O)[C@H]3C1)OCO5	33748835	WUGZVVSUKLMSKB-ZYUQZSPDSA-N	455.467	-0.121	0	40	JBAB	
CCn1cnc2c1c(=O)n(CC(=O)N1CCN(CC(=O)NC)CC1)c(=O)n2Cc1ccccc1	35278817	UZQATXXRBXAXGQ-UHFFFAOYSA-N	467.530	-0.682	0	40	JBAB	
Cc1nc(-c2ccc(N3CCN(C(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)CC3)nc2)no1	44094364	JBABYZAZZCRARX-UHFFFAOYSA-N	465.474	-0.464	0	40	JBAB	
COc1ccc(OC[C@H](O)Cn2c(NCCN3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	23115127	XUUGFJIZMTYJOZ-OAHLLOKOSA-N	474.518	-0.384	0	40	JBAB	
O=C(C[C@H](NCCCO)C(=O)O)Nc1ccc(NC(=O)C[C@H](NCCCO)C(=O)O)cc1	16768161	JHJYYDSNSJSNFL-HOTGVXAUSA-N	454.480	-0.806	0	40	JBAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3ccc(Br)cc3)[C@H]2C1	575420532	CMTRQGBKRNTSTN-CRWXNKLISA-N	485.403	-0.626	0	40	JBAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)C1=O	12746029	KXCNDACHFAUVCI-UZLBHIALSA-N	473.515	-0.393	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(c3)CCC(=O)N4)CC2)cc1C(N)=O	25457585	KIWQQLRTACZMHH-UHFFFAOYSA-N	475.527	-0.079	0	40	JBAB	
COc1cc([C@@H](c2n(CCO)c(C)c(C)[n+]2[O-])C2C(=O)NC(=O)NC2=O)cc(OC)c1OC	524732955	FSQDPOWFMCIOBB-OAHLLOKOSA-N	462.459	-0.129	0	40	JBAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CC(O)C2)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643582667	RJOSYHLCYKRKNO-SFTDATJTSA-N	494.548	-0.044	0	40	JBAB	
COc1ccc(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cc1S(N)(=O)=O	9170037	QPZQARKDDPWWSF-UHFFFAOYSA-N	456.868	-0.618	0	40	JBAB	
CC1(C)O[C@H]2[C@@H](OC[C@@H](N)CO[C@H]3[C@H]4CO[C@H](O4)[C@H]4OC(C)(C)O[C@H]34)[C@H]3CO[C@@H](O3)[C@@H]2O1	306121599	IUJWYZAQTWUKJU-VUUHZDOASA-N	459.492	-0.366	0	40	JBAB	in-vitro
CS(=O)(=O)N1CC[C@@]2(CCn3cc(C(=O)N4CCN(c5ccccn5)CC4)c(=O)nc32)C1	306133337	MIQFCSIACHJYPE-NRFANRHFSA-N	458.544	-0.093	0	40	JBAB	
COc1ccc([C@@H]2COc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3[C@H]2O)c(O)c1OC	584908954	JTRBZHFVAAWBNR-CGKGDJNQSA-N	480.466	-0.202	0	40	JBAB	biogenic,in-vitro
COCCNC(=O)Cn1c(=O)c2c(N3CCN(C(=O)c4ccco4)CC3)ccnc2n(C)c1=O	13037115	TYZVRGTWBLBQBL-UHFFFAOYSA-N	470.486	-0.587	0	40	JBAB	
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c(O)nc2n1	34073590	KTRAZHHNSREJAS-JTQLQIEISA-N	456.419	-0.050	0	40	JBAB	in-vitro
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O	34249206	XVVLEAQJQOTYFV-UHFFFAOYSA-N	486.555	-0.133	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	2522474	JLZCAXCVNVVXJL-AEHQLWAISA-N	488.251	-0.212	0	40	JBAB	
Cn1cnc2c1c(=O)n(CC(=O)N(Cc1nc3ccccc3c(=O)[nH]1)C[C@H]1CCCO1)c(=O)n2C	9715006	AJPFZJZALSDQSH-CQSZACIVSA-N	479.497	-0.122	0	40	JBAB	
CN1CCN(c2ccc(C(=O)N3C[C@@H](O)[C@H](n4cnc5c(=O)n(C)c(=O)n(C)c54)C3)cc2)CC1	257219101	DFPAFRJJURLYTB-QZTJIDSGSA-N	467.530	-0.757	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O	4349386	CQLRUIIRRZYHHS-BYXQHVMRSA-N	478.406	-0.236	0	40	JBAB	
O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1	8749559	XEGZUGLEIBVWTE-HNNXBMFYSA-N	468.557	-0.315	0	40	JBAB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2cccnc2)[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@H]1OC(C)=O	35230067	KPHVVOCFQZKIDF-DIJIZQCHSA-N	482.442	-0.479	0	40	JBAB	
O=C(NCCn1nc(-n2cncn2)ccc1=O)C1CCN(c2ccc(-n3cccn3)nn2)CC1	96097961	AGGPWEGDIUIJNZ-UHFFFAOYSA-N	461.490	-0.168	0	40	JBAB	
CCc1nc2ccccc2n1CC(=O)N1C[C@H](O)[C@@H](n2cnc3c(=O)n(C)c(=O)n(C)c32)C1	257216798	CWCXMNWLNADKIE-HOTGVXAUSA-N	451.487	-0.210	0	40	JBAB	
Nc1nc(N)c2nc3c(nc2n1)C(=O)N(c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)C3	1745462	HZYYBORWWBCZHQ-SNVBAGLBSA-N	466.414	-0.208	0	40	JBAB	
C[C@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)C(=O)c4cc5c(cc43)OCCO5)CC2)C[C@H](C)O1	30587277	CJBGGTBCNOZBSV-GJZGRUSLSA-N	480.543	-0.084	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)c3cccc(CN)c3)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O	585284530	FXPPOWIXSPMXLU-WJONJSRFSA-N	456.503	-0.909	0	40	JBAB	
CC1=C(CC[C@H](C)O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1	1534685680	UVQIAWUKMXIJAO-TWEKVRIJSA-N	490.590	-0.039	0	40	JBAB	
CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)cc1	54313939	DAHCRDCTZGPNLA-FQEVSTJZSA-N	494.556	-0.087	0	40	JBAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	575425915	IZHCDKDVWJKSFQ-HUUCEWRRSA-N	495.601	-0.477	0	40	JBAB	
C[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCC(=O)NCC(=O)O	2152459	OHARMSHADYWKEG-LBPRGKRZSA-N	459.455	-0.128	0	40	JBAB	biogenic
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1	13434879	SUYVUBYJARFZHO-ACZMJKKPSA-N	491.183	-0.600	0	40	JBAB	biogenic,in-vitro
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1	21760391	CLVVUOYMXCQABO-UHFFFAOYSA-N	481.483	-0.071	0	40	JBAB	
Cc1ccc(Cl)cc1S(=O)(=O)N1[C@@H]2CS(=O)(=O)C[C@@H]2N[C@H]2CS(=O)(=O)C[C@@H]21	575426499	UOQJYIVLPASJER-XDQVBPFNSA-N	454.979	-0.426	0	40	JBAB	
O=C(NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O)Nc1cccnc1	604381691	LDYCUHXJYIKRCJ-GRLWTPEZSA-N	454.505	-0.864	0	40	JBAB	biogenic,in-vitro
O=S1(=O)CC[C@@H](N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)C1	24601658	HNGXJFUPJVLQAO-MRXNPFEDSA-N	477.630	-0.036	0	40	JBAB	
O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2)C1	31772867	QAYZBVCNZXHXDU-KRWDZBQOSA-N	486.597	-0.052	0	40	JBAB	
CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1	39182554	VAOWFBIAKCKHTP-ABYLEIOUSA-N	451.392	-0.598	0	40	JBAB	
COc1ccc(NC(=O)CN2CCN(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)c(OC)c1	54263466	KEQOHJBQTMAMAU-UHFFFAOYSA-N	457.491	-0.262	0	40	JBAB	
CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	101843563	RNPLSXLZRGPQCU-BWXGDWHBSA-N	478.885	-0.815	0	40	JBAB	in-vitro
Cc1c(C)[n+]([O-])c([C@@H](c2ccc(O)cc2)C2C(=O)NC(=O)NC2=O)n1CCN1CCOCC1	524733707	IGXAWTFWYNLEKD-KRWDZBQOSA-N	457.487	-0.110	0	40	JBAB	
COc1ccc([C@@H]2COc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3[C@@H]2O)c(O)c1OC	584908956	JTRBZHFVAAWBNR-URNPOLAHSA-N	480.466	-0.202	0	40	JBAB	biogenic,in-vitro
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O	9228229	PAOANWZGLPPROA-FBAVSBLXSA-N	499.528	-0.164	0	40	JBAB	biogenic,in-vitro
Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cccnc3)CC2)n([C@H]2CCS(=O)(=O)C2)n1	31788413	GIBREHMNQHLKAF-INIZCTEOSA-N	482.588	-0.109	0	40	JBAB	
CCCn1c(N)c(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(=O)[nH]c1=O	34871898	ZAQAJNQSWMAOAG-UHFFFAOYSA-N	482.588	-0.165	0	40	JBAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	2647588	BNLYZGUSHJVPGV-LLVKDONJSA-N	484.556	-0.057	0	40	JBAB	
O=C(CN1CCN(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1)N1CCOCC1	23249359	IUURVFQCEMWQAT-HXUWFJFHSA-N	464.588	-0.317	0	40	JBAB	
Cc1nc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	10659206	UWJYRSVCBQQYGY-UHFFFAOYSA-N	475.531	-0.591	0	40	JBAB	
CN(CC(=O)N1CCOCC1)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12913417	DTXMBYMBULEVLY-UHFFFAOYSA-N	496.586	-0.529	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1C	22628502	DUVWMJMFECMLSO-FQEVSTJZSA-N	498.602	-0.305	0	40	JBAB	
NS(=O)(=O)c1ccc(NC(=O)CN(CCCO)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	9491921	LUKSXNVLBKRIDT-UHFFFAOYSA-N	499.571	-0.757	0	40	JBAB	
Cn1cc(S(=O)(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)c(=O)n(C)c1=O	15365441	DSCOGRRTEBPPKJ-CYBMUJFWSA-N	461.500	-0.310	0	40	JBAB	
Cc1nnc(SCCn2c(N3CCN(CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1	20533424	VOPPLGYWBBLIDW-UHFFFAOYSA-N	466.593	-0.500	0	40	JBAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F	9577363	QMLJPKAWXZFKSY-SFHVURJKSA-N	488.513	-0.053	0	40	JBAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1=CN2CCS(=O)(=O)N=C2C=C1	12984222	GHSAHRGWBDJHSM-UHFFFAOYSA-N	466.541	-0.179	0	40	JBAB	
CNC(=O)CN1CC2(CCN(S(=O)(=O)N(C)C)CC2)COc2ccccc2S1(=O)=O	2055794342	MICALCDZSPBHKZ-UHFFFAOYSA-N	460.578	-0.296	0	40	JBAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)c3cccn3C)c2)CC1	8692879	RJGXVZMVFSGOBZ-UHFFFAOYSA-N	476.511	-0.009	0	40	JBAB	
COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O	514287894	HFZBICMTUYIVRU-PGEOXGRKSA-N	486.470	-0.954	0	40	JBAB	biogenic,in-vitro
C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCCN(C)C)NC(=O)c2ccccc2OCCCNC1=O	643565650	LVDGSVAIVXMILG-MMOPVJDHSA-N	491.589	-0.603	0	40	JBAB	
COc1cc2c(c(O)c1OC)[C@]1(CC2)CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C1	1772591016	AVKZRWFYBSEQEB-KVMVEIMMSA-N	456.488	-0.677	0	40	JBAB	
CC(=O)N1CCN(C(=O)C[C@H](N)C(=O)O)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643912759	AUCXBCOAZXNYIW-QEUVDIPISA-N	475.583	-0.571	0	40	JBAB	
CC(C)[C@@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)CO2	585286932	XZNATELPQUTTPK-VTJXTGGHSA-N	462.551	-0.509	0	40	JBAB	
Cn1ncnc1-c1ccc2c(c1)OCCC1(CCNCC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O	1548889856	LEKJONHBAHBKEO-CVEARBPZSA-N	476.559	-0.373	0	40	JBAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1	12862374	VLRREUILZVOIDA-IBGZPJMESA-N	490.538	-0.391	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)cc1OC	9600416	SHJRNMLKWGBOLL-IBGZPJMESA-N	498.558	-0.704	0	40	JBAB	
O=C(CN1CCCC1=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1	12377123	MANUXZDLXAFDLN-GOSISDBHSA-N	451.361	-0.026	0	40	JBAB	
O=C(CN1CCN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1)N1CCOCC1	23249360	IUURVFQCEMWQAT-FQEVSTJZSA-N	464.588	-0.317	0	40	JBAB	
COc1ccc(C[C@H](NC(=O)[C@]2(O)C[C@H](NC(=O)CC(C)(C)C)[C@@H](O)[C@H](O)C2)C(N)=O)cc1	3838731	PQCQWYDCJOXMHM-FLKYATGISA-N	465.547	-0.625	0	40	JBAB	biogenic,in-vitro
O=C(COC(=O)CNC(=O)c1ccccc1)NCCNC(=O)COC(=O)CNC(=O)c1ccccc1	10022402	REISPTJCCCZPJP-UHFFFAOYSA-N	498.492	-0.835	0	40	JBAB	
COCCN1C(=O)C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C1=O	14339236	AMQZAGACGMRQCY-UHFFFAOYSA-N	452.489	-0.735	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2c(F)c(C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	33921566	ISDJRPUQBLTQOD-AIANZEFSSA-N	474.394	-0.760	0	40	JBAB	
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1	9089206	SRFXEPHHLXKXSC-UHFFFAOYSA-N	468.547	-0.057	0	40	JBAB	
O=C(NCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(N2CCCC2=O)cc1	35307648	HCJRMODQGLXASI-UHFFFAOYSA-N	457.531	-0.454	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCN(C)C)cc1OC	9600395	JWKKGFJEAAHWPN-KRWDZBQOSA-N	458.537	-0.765	0	40	JBAB	
O=C(CCn1[nH]c(=O)ccc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13039339	IRNMCTGVCBLHBG-UHFFFAOYSA-N	450.473	-0.769	0	40	JBAB	
CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O	15482734	JPGZOZCIUBPURA-OAQYLSRUSA-N	495.558	-0.094	0	40	JBAB	
CN(C)c1c(N)n(C)c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1=O	32682471	WDZFXYWHXOJZNU-UHFFFAOYSA-N	450.521	-0.382	0	40	JBAB	
CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)[C@@H]1CCS(=O)(=O)C1	10150321	ZYGXGKHLIMLUFU-CYBMUJFWSA-N	478.520	-0.351	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)n(C)c1=O	9318631	LYRJLHVZZQJSAE-MDWZMJQESA-N	472.527	-0.421	0	40	JBAB	
COc1ccc(-n2nnnc2S(=O)(=O)CS(=O)(=O)c2nnnn2-c2ccc(OC)cc2)cc1	12371056	YBCKGGYXRQRIQL-UHFFFAOYSA-N	492.499	-0.140	0	40	JBAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9466660	LRYCTNSHJVQFSU-HNNXBMFYSA-N	493.629	-0.215	0	40	JBAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)CC1	31772762	BWCVETFYSFNOFX-MRXNPFEDSA-N	450.560	-0.500	0	40	JBAB	
COC[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCOc2ccccc2C(=O)N1	643569148	WNKMDRCPKLIVCW-RPWFAHAXSA-N	476.530	-0.813	0	40	JBAB	
CC(=O)N[C@H](Cc1ccc(O)c(-c2cc(C[C@@H]3NC(=O)[C@H](CC(=O)O)NC3=O)ccc2O)c1)C(=O)O	1549184266	OCRUFTOJYHVYAX-OKZBNKHCSA-N	499.476	-0.103	0	40	JBAB	
C[C@@H]1[C@H](NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)N(c2ccccc2)N1C	16608240	ZWSOWFCPQXREEA-DOMZBBRYSA-N	471.543	-0.170	0	40	JBAB	
CCOC(=O)/C=C(/C(=O)OCC)n1c(=O)ccn(/C(=C/C(=O)OCC)C(=O)OCC)c1=O	17261299	UPHYNRRUSIKYTL-KPGXXQICSA-N	452.416	-0.056	0	40	JBAB	
COc1ccc([C@H](CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCOCC2)cc1	12602589	HNKNEPFNIYWRRI-KRWDZBQOSA-N	456.503	-0.368	0	40	JBAB	
CC(=O)NCc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1	575421273	ISMUZIJHPUVNGB-JKSUJKDBSA-N	479.602	-0.808	0	40	JBAB	
CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(/C(=C/C(=O)OCC)C(=O)OCC)c1=O	17261303	UPHYNRRUSIKYTL-HEEUSZRZSA-N	452.416	-0.056	0	40	JBAB	
O=C(CN1CCN(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1)N1CCOCC1	23249346	AUHXLNNEDCCWGI-OAQYLSRUSA-N	478.615	-0.321	0	40	JBAB	
CO[C@H]1CN(C(C)=O)CCCN(CC(=O)Nc2cn(C)nc2C)CCCCOC[C@H](O)[C@@H]1O	643583356	AFXSAZNJDRFHIW-ONTIZHBOSA-N	469.583	-0.245	0	40	JBAB	
O=C(CN1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NC1CC1	12914455	QZPVJYLQTAISRE-UHFFFAOYSA-N	452.533	-0.451	0	40	JBAB	
COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3cnc4c(N(C)C)ncnc43)O[C@H]2CO)cc1	73333313	RXWNCPJZOCPEPQ-YVJCIAGASA-N	471.518	-0.794	0	40	JBAB	biogenic
CNc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1	111437949	IKQDPOQDKMLSOK-ZKWXMUAHSA-N	481.184	-0.723	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1C(N)=O	9254229	ZRFRWFIPLDLWHB-UHFFFAOYSA-N	484.556	-0.020	0	40	JBAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)CC1	35306512	DKEGKUYHZFGVGL-UHFFFAOYSA-N	491.614	-0.080	0	40	JBAB	
NC(=O)[C@H]1CCCN(CCCNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1	58325545	AJPOSCGWUTYVQP-INIZCTEOSA-N	451.549	-0.876	0	40	JBAB	
CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	101843559	RNPLSXLZRGPQCU-KYSXUMIGSA-N	478.885	-0.815	0	40	JBAB	in-vitro
CN[C@@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C[C@@H](O)[C@@H]1O	3840130	LHTGGNWRUACALY-LCWAXJCOSA-N	462.547	-0.924	0	40	JBAB	biogenic,in-vitro
COc1ccc([C@]2(C)NC(=O)N(NC(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)C2=O)cc1	22931437	DVPUZHGRLQDJPT-KKSFZXQISA-N	479.559	-0.702	0	40	JBAB	
C[C@H]1CCN(CC(=O)O)CCN(CC(=O)O)[C@H](C)CCN(CC(=O)O)CCN1CC(=O)O	68604835	RDBBTODTLDKLHB-IYBDPMFKSA-N	460.528	-0.896	0	40	JBAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCn2cnc3c(cnn3C)c2=O)c(=O)[nH]c1=O	8709150	DQRYIBNPMPYHSI-UHFFFAOYSA-N	494.512	-0.168	0	40	JBAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	12080756	ZQGVYMVGWVBUGX-QGZVFWFLSA-N	472.951	-0.068	0	40	JBAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	1677555	CVPYGJSGINDVOV-MVBLQPKNSA-N	481.531	-0.750	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@](COC(C)=O)(n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4707774	RZNJNEURDWEJOC-FJXLLPKBSA-N	465.419	-0.550	0	40	JBAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CN(C)CCO)CCCCOC[C@@H](O)[C@H]1O	643586653	KGTBRNTZZKRTIK-YYTDSSBASA-N	475.627	-0.451	0	40	JBAB	
Cc1nc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	10026255	VGXMCIGEPISBLC-LBPRGKRZSA-N	455.562	-0.150	0	40	JBAB	
COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C(=O)NC(C)C	4277808	GCPCQJNZAXPWGS-ROUUACIJSA-N	484.575	-0.041	0	40	JBAB	biogenic,in-vitro
CC(=O)Nc1ccn([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1	5742690	SJBRLUQFYTXRLT-SXXASDTRSA-N	483.430	-0.543	0	40	JBAB	
COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)cc1	54313933	UEPLXDJNJBBEIS-IBGZPJMESA-N	467.530	-0.037	0	40	JBAB	
O=C(NCCN1CCOCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	22610908	QGSLWVKEZBKMRP-QGZVFWFLSA-N	458.512	-0.873	0	40	JBAB	
COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O	514287895	HFZBICMTUYIVRU-QLLUZJJOSA-N	486.470	-0.954	0	40	JBAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c(OC)c1	575426450	TZAHXXJJRQWXCH-CHWSQXEVSA-N	468.575	-0.427	0	40	JBAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1)Nc1ccc2c(c1)OCO2	13636369	CAPCEXHEZNGBHP-QGZVFWFLSA-N	481.513	-0.317	0	40	JBAB	
CN(CC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)[C@H]1CCS(=O)(=O)C1	19079906	WFRZQPZMHISUSZ-ZDUSSCGKSA-N	473.602	-0.357	0	40	JBAB	
CCOC(=O)/C=C/C(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC(=O)OC)c1=O	9254866	ZJNLNBNXXSOULP-MDZDMXLPSA-N	473.438	-0.341	0	40	JBAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)cc1	9388900	RIVJLIYVSNVSHK-QGZVFWFLSA-N	495.558	-0.175	0	40	JBAB	
CN1CCN(S(=O)(=O)c2ccc(C(=O)N3CC[C@H](O)[C@@H](n4ccc(O)nc4=O)CC3)cc2)CC1	257240389	HTEYMENAZBKRBO-OALUTQOASA-N	491.570	-0.277	0	40	JBAB	
N[C@@H](CCC(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1)C(=O)O	643912953	FBOKOKIIMVWHGY-CTAFRAEOSA-N	499.536	-0.818	0	40	JBAB	
COc1ccccc1N1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)c3ccno3)[C@@H](O)[C@H]2O)CC1	8636290	PKJCHOUJMRWWEF-IZZBFERCSA-N	460.487	-0.359	0	40	JBAB	biogenic,in-vitro
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)C[C@H](C)O1	32895754	VOVDKNRGQNULKS-STQMWFEESA-N	459.550	-0.484	0	40	JBAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1	63291147	QFXFFPSSRMRZBF-RYGJVYDSSA-N	470.526	-0.217	0	40	JBAB	
CCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC(=O)NC(=O)NCC)c1=O	9544311	AINDEZVQLRIDHC-UHFFFAOYSA-N	466.417	-0.610	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccsc3)CC2)cc1C(N)=O	12886401	FVKPJYQIVUTXRE-UHFFFAOYSA-N	453.546	-0.162	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1	22610829	OEQCCFPPLALZGR-KRWDZBQOSA-N	458.512	-0.873	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1	102128906	MMIYIXNBZGBWML-CALCHBBNSA-N	463.512	-0.123	0	40	JBAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)CN2CC(O)C2)CCCCOC[C@@H](O)[C@H]1O	643586655	KGVZSHIPJQOXOZ-BWKHYTDRSA-N	473.611	-0.698	0	40	JBAB	
O=C([C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	14068395	XFJIIXCXZSXGBG-NVXWUHKLSA-N	466.585	-0.069	0	40	JBAB	
CC(=O)N[C@H]1[C@@H](Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	4522257	CVPYGJSGINDVOV-VRCPBSEVSA-N	481.531	-0.750	0	40	JBAB	
CC(=O)N[C@H]1[C@@H](OC(=O)c2cccnc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9971485	HTNNEZBGMFRTGQ-VAVNGKDRSA-N	452.416	-0.106	0	40	JBAB	
COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1S(=O)(=O)NC1CC1	35286768	NBJIAQLFDAJMQK-UHFFFAOYSA-N	466.560	-0.248	0	40	JBAB	
CC(C)CN(C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	21197383	WABKSEQIVSNQDI-AWEZNQCLSA-N	496.590	-0.071	0	40	JBAB	
COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O	35270870	ULPUBSPPYRXUOZ-RUGDWHBFSA-N	450.400	-0.394	0	40	JBAB	biogenic,in-vitro
Cc1oc2cc3oc(=O)c(CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)c3cc2c1C	36369729	UVHQBIYYQYRBOI-LFWOZUSOSA-N	463.483	-0.099	0	40	JBAB	
Cc1ccc(S(=O)(=O)NCCN2C(=N)N(c3nc(N(C)C)nc(N(C)C)n3)CC2=O)cc1	852962	PDVBVADIUZXTDD-UHFFFAOYSA-N	461.552	-0.126	0	40	JBAB	
O=C1C[C@@H](n2nnn(CCn3nnn([C@@H]4CC(=O)[C@H]5OC[C@H]4O5)c3=S)c2=S)[C@H]2CO[C@H]1O2	109066314	TVNXNJLMGVNNBY-IZIREBJPSA-N	482.504	-0.857	0	40	JBAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@@H]3SC2)s1	3830406	MLYYVTUWGNIJIB-SKDRFNHKSA-N	454.519	-0.636	0	40	JBAB	biogenic,investigational
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	23989540	SUNRWJKEQSAGEO-HZPDHXFCSA-N	487.600	-0.154	0	40	JBAB	
O=c1c(O)c(-c2c(O)cccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc2cc(O)cc(O)c12	49601735	WLCYEFFWFTVKQR-GFOOFYSOSA-N	464.379	-0.539	0	40	JBAB	biogenic,in-vitro
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCc4ccccc4C3)CC2)cc1C(N)=O	12742141	IFBBQVRASCYJME-UHFFFAOYSA-N	467.573	-0.267	0	40	JBAB	
C[C@@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)C[C@@H](C)O1	23195153	IDCGQHVWMKFBNQ-HUUCEWRRSA-N	485.588	-0.032	0	40	JBAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	8879010	YFJYAVNHQOXGEU-UHFFFAOYSA-N	486.506	-0.234	0	40	JBAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)Nc1nnc(CC(=O)N2CCOCC2)s1	245227477	OIVYXJXRHUCKAE-UWTIAYHASA-N	457.512	-0.069	0	40	JBAB	
CSc1nc2c(nc(C)c(=O)n2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1	5724187	OCGCRXHKNHZQSV-XWXWGSFUSA-N	482.471	-0.166	0	40	JBAB	
O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N[C@H]1CCS(=O)(=O)C1	9691218	AGNUEXGDSLNNJY-ZDUSSCGKSA-N	464.493	-0.693	0	40	JBAB	
O=C1NC[C@@H](CCC(=O)N2CCCCC2)N2C[C@@H](NC(=S)NCCN3CCOCC3)C[C@@H]12	15708551	BPKKVIRBKDPYBA-OTWHNJEPSA-N	466.652	-0.483	0	40	JBAB	biogenic,in-vitro
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	73333306	RXWNCPJZOCPEPQ-SYMLNIKLSA-N	471.518	-0.794	0	40	JBAB	biogenic
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3cccc4cccnc34)[C@@H]2C1	575426583	WLIDLINHAGDGFB-NMWPEEMBSA-N	457.555	-0.840	0	40	JBAB	
O=C(O)CCC(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@H]12	4259934	DZORWEXBWKQHKH-LBTBCDHLSA-N	456.419	-0.266	0	40	JBAB	biogenic,in-vitro
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)O)CS[C@H]12)c1csc(N)n1	9668550	NYAWRBMMOAIFSP-KKKRFVGQSA-N	457.446	-0.491	0	40	JBAB	
CCOC(=O)c1cnc(SCC(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc1N	12522512	UMBVUQNRCBSCIY-LLVKDONJSA-N	460.534	-0.094	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN(C)C)cc1OC	9577115	YMJJALFWADHZOL-KRWDZBQOSA-N	458.537	-0.765	0	40	JBAB	
O=C(/C=C/c1ccc(O)cc1)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	49775277	DQTBTFHCLVMGBP-WXUDOLSOSA-N	492.477	-0.832	0	40	JBAB	biogenic,in-vitro
CC(=O)NC1=CCN([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)=N1	5371829	OOHIITMXGVAQIS-HPBDAGMYSA-N	455.420	-0.650	0	40	JBAB	
CN1CC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O	12687226	BIWOVTQKEZKZNB-UHFFFAOYSA-N	452.489	-0.425	0	40	JBAB	
O=C(NCCN1CCOCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F	22610917	KYMSCZAMQMTYIF-KRWDZBQOSA-N	476.502	-0.734	0	40	JBAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1	35338906	IXPMQBSLFMIWIN-JIOITTSWSA-N	470.573	-0.382	0	40	JBAB	
O=C(O)[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O	100771839	FNTJVYCFNVUBOL-OIXZNJMXSA-N	462.363	-0.152	0	40	JBAB	endogenous,in-man
CS(=O)(=O)c1ccc(CN[C@@H]2[C@@H](O)CO[C@@H]2Cn2cc(CN3CCOCC3)nn2)cc1	1549162843	WSFOULHIAIWPRB-XUVXKRRUSA-N	451.549	-0.568	0	40	JBAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)CCCCOC[C@H](O)[C@@H]1O	643584716	IKJMYPPSTKUBIZ-CMOCDZPBSA-N	497.593	-0.929	0	40	JBAB	
CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	9600385	QODYAKDUYQVZNW-SFHVURJKSA-N	472.564	-0.375	0	40	JBAB	
O=C(CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)N1CCN(CC(=O)N2CCCC2)CC1	12797683	PEVNVCUOUCETON-AWEZNQCLSA-N	457.578	-0.170	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(=O)n(C)c1=O	13072697	PYMJHQUNDUZMDX-UHFFFAOYSA-N	457.443	-0.786	0	40	JBAB	
O=C(C[C@H](NCCCO)C(=O)O)Nc1ccc(NC(=O)C[C@@H](NCCCO)C(=O)O)cc1	16768164	JHJYYDSNSJSNFL-IYBDPMFKSA-N	454.480	-0.806	0	40	JBAB	
Cc1ccc2[nH]c(CCC(=O)N3C[C@H](O)[C@@H](n4cnc5c(=O)n(C)c(=O)n(C)c54)C3)nc2c1	257203847	ARXNOZFKNGEXMM-HOTGVXAUSA-N	451.487	-0.005	0	40	JBAB	
CCOC(=O)N1CCN(C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)CC1	9463948	PNXAIUDNJMCTRB-CYBMUJFWSA-N	452.489	-0.043	0	40	JBAB	
Cn1cnc2c1c(=O)n(CC(=O)N(Cc1nc3ccccc3c(=O)[nH]1)C[C@@H]1CCCO1)c(=O)n2C	9715001	AJPFZJZALSDQSH-AWEZNQCLSA-N	479.497	-0.122	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN2CCOCC2)cc1	22610902	HXBBNGRVXPGIHP-GOSISDBHSA-N	454.549	-0.703	0	40	JBAB	
Cc1cccc(NC(=O)CN2CCN(CC(=O)N3CCN(S(C)(=O)=O)CC3)CC2)c1C	97497944	BENNFKXCRVACKO-UHFFFAOYSA-N	451.593	-0.037	0	40	JBAB	
COC(=O)[C@H](CC(C)C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	21391818	YRWJGAQLVZUVGF-IBGZPJMESA-N	497.618	-0.072	0	40	JBAB	
CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@@H](c4c(O)n(C)c(=O)n(C)c4=O)N(C[C@@H]2O)[C@H]3C1)OCO5	33748833	WUGZVVSUKLMSKB-FRGLDDCUSA-N	455.467	-0.121	0	40	JBAB	
CCCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@@H]1CCS(=O)(=O)C1	12745903	POMIWOXHCMLJBM-UZLBHIALSA-N	475.531	-0.145	0	40	JBAB	
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	102181013	QFAADIRHLBXJJS-DRBLLZIRSA-N	474.555	-0.954	0	40	JBAB	
N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O	5706834	BPCLDCNZBUYGOD-VNQPRFMTSA-N	462.459	-0.179	0	40	JBAB	
CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c1=O	12732160	UMDPXHRCUBEZCR-UHFFFAOYSA-N	488.545	-0.194	0	40	JBAB	
NS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2S(N)(=O)=O)CC1	3669466	DTHBKKBRQKAEOQ-UHFFFAOYSA-N	452.514	-0.420	0	40	JBAB	
COc1cc2c(c(O)c1OC)[C@]1(CC2)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1	1772591019	AVKZRWFYBSEQEB-WFCXFDGRSA-N	456.488	-0.677	0	40	JBAB	
CC(=O)Nc1ccn([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1	5742688	SJBRLUQFYTXRLT-AIHBUXEESA-N	483.430	-0.543	0	40	JBAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1	224241106	NVMZJGVGQYGISD-HNNXBMFYSA-N	462.594	-0.050	0	40	JBAB	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)C[C@@H]2C)C[C@@H](C)O1	14230794	DYENZLVAOUHXKF-JZAWBGDQSA-N	454.615	-0.300	0	40	JBAB	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	12863508	QJKHZNZHQXABJA-HSHRSBJYSA-N	466.487	-0.053	0	40	JBAB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](OC=O)c3ccccc3)[C@H]2SC1	4097457	RRJHESVQVSRQEX-HACGYAERSA-N	490.523	-0.045	0	40	JBAB	biogenic
CCc1cccc(OC[C@@H](O)Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	23114536	ANWUQQBZIQEUDW-KRWDZBQOSA-N	472.546	-0.460	0	40	JBAB	
C[C@]1(O)C[C@@H](O)CN(C(=O)c2cccc(OCCCN)c2)C[C@@H]1n1cnc2c(N)nc(N)nc21	257230484	GCNMLUXXZHMGOP-RQVMVGKASA-N	470.534	-0.083	0	40	JBAB	
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12	31160178	VCJBNRNRYLKSGX-OOBAEQHESA-N	466.439	-0.126	0	40	JBAB	biogenic,in-vitro
NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(O)C[C@H](NC(=O)NC2CCCCC2)[C@@H](O)[C@H](O)C1	4221883	KCZDLNLOTYDJLX-AUQMSGCKSA-N	478.546	-0.848	0	40	JBAB	biogenic,in-vitro
CN1CCN(S(=O)(=O)c2ccc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nc2)CC1	35413488	BPLGBMRZLBXVHU-UHFFFAOYSA-N	480.572	-0.240	0	40	JBAB	
C[C@@]1(O)C[C@H](O)CN(C(=O)c2ccc(OCCCN)cc2)C[C@H]1n1cnc2c(N)nc(N)nc21	257269875	MRTOQLSXGYRIRQ-GZWGPKMKSA-N	470.534	-0.083	0	40	JBAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	9949286	WTRVHNYIJWLYIL-CQSZACIVSA-N	484.556	-0.045	0	40	JBAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)[C@H]2C1	575423609	GVFUULFPAJAFNL-CRWXNKLISA-N	475.397	-0.082	0	40	JBAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1	617118983	AQQARPVDGFOKAX-AWEZNQCLSA-N	493.542	-0.868	0	40	JBAB	
O=S(=O)(NCCO)c1ccc(OCCOc2ccc(S(=O)(=O)NCCO)cc2)cc1	4769217	JMQIQALMWALKAN-UHFFFAOYSA-N	460.530	-0.314	0	40	JBAB	
C[C@H]1CN(S(=O)(=O)N2CCN(CN3C(=O)C(=O)c4cc5c(cc43)OCCO5)CC2)C[C@@H](C)O1	30587276	CJBGGTBCNOZBSV-GASCZTMLSA-N	480.543	-0.084	0	40	JBAB	
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCCN3CCOCC3)CN21)NCc1ccccc1	15707826	BPDKBUARDVPPHR-HBMCJLEFSA-N	488.658	-0.179	0	40	JBAB	biogenic,in-vitro
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](c4c(O)n(C)c(=O)n(C)c4=O)N(C[C@H]2O)[C@H]3C1)OCO5	20410843	WUGZVVSUKLMSKB-DIIFFCDHSA-N	455.467	-0.121	0	40	JBAB	biogenic
COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCN2CCOCC2)cc1	22851728	WBANMWRLHCGTHU-MRXNPFEDSA-N	454.549	-0.587	0	40	JBAB	
C[C@@H]1CCN(CC(=O)O)CCN(CC(=O)O)[C@H](C)CCN(CC(=O)O)CCN1CC(=O)O	68604830	RDBBTODTLDKLHB-HZPDHXFCSA-N	460.528	-0.896	0	40	JBAB	
CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)c(C)c1	9600459	XDVSDQTWBZDQPQ-GOSISDBHSA-N	456.565	-0.075	0	40	JBAB	
Nc1ccn([C@@H]2CS[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)n1	13588928	YLEQMGZZMCJKCN-NKWVEPMBSA-N	469.198	-0.243	0	40	JBAB	world
C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccc(S(N)(=O)=O)cc1	24836475	MXNWKLVYAVULDQ-ZDUSSCGKSA-N	466.541	-0.055	0	40	JBAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CNS(C)(=O)=O)CC[C@@H]2Oc2ccccc2)CC1	257225777	FHTBBBKCWPHHPG-HKUYNNGSSA-N	452.577	-0.004	0	40	JBAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	4522258	CVPYGJSGINDVOV-FAJAVTLNSA-N	481.531	-0.750	0	40	JBAB	
CCOC(=O)N1CCN(C(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)CC1	9463952	PNXAIUDNJMCTRB-ZDUSSCGKSA-N	452.489	-0.043	0	40	JBAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC2)C(C)C)cc1	8918125	SKOMASJMHUXMOB-HKUYNNGSSA-N	496.586	-0.019	0	40	JBAB	biogenic
CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)CC(=O)N1CCN(S(C)(=O)=O)CC1	48260293	ZYPHNRNAHWYZOX-UHFFFAOYSA-N	461.585	-0.899	0	40	JBAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1nnc(CC(=O)N2CCOCC2)s1	100466593	OIVYXJXRHUCKAE-RKVXBYLHSA-N	457.512	-0.069	0	40	JBAB	
Cc1cnc(C(=O)N2C[C@@H]3C[C@H](NS(C)(=O)=O)CN3C(=O)[C@@H]2CNC(=O)C(C)C)s1	2332242240	UWHAZLXTVBGDEP-IHRRRGAJSA-N	457.578	-0.433	0	40	JBAB	
O=C(NCC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)c1ccco1	22282851	XKQDEXMSTYCMHA-UHFFFAOYSA-N	463.516	-0.226	0	40	JBAB	
COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(C4CCN(C)CC4)C3)C2=O)cc1	225396240	MEMXLLLXSMQOID-UXHICEINSA-N	456.543	-0.074	0	40	JBAB	biogenic,in-vitro
O=C1CC[C@@H](C(=O)N2CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c3ccc(F)cc3)CC2)N1	643586610	YRZWNMMZQRERCZ-CTAFRAEOSA-N	481.521	-0.732	0	40	JBAB	
COCCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1	14164438	FDZBSEIJUAZRCN-VLIAUNLRSA-N	451.501	-0.122	0	40	JBAB	
O=C(Cn1nnn(-c2ccccc2)c1=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	16362732	FEEGMUDLNDXDFW-UHFFFAOYSA-N	458.500	-0.234	0	40	JBAB	
Cc1ccc(OC[C@@H](O)Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	20502587	QSMPTOCNBYXGPD-INIZCTEOSA-N	458.519	-0.714	0	40	JBAB	
COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H]1CN(C(=O)NC(C)C)CCN1S(C)(=O)=O	4147961	SBLZZQSSWGHRHW-CVEARBPZSA-N	455.537	-0.654	0	40	JBAB	biogenic,in-vitro
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)O)CS[C@H]12)c1csc(N)n1	9668549	NYAWRBMMOAIFSP-YYBSOHAOSA-N	457.446	-0.491	0	40	JBAB	
Cc1ccc(Cl)cc1S(=O)(=O)N1[C@@H]2CS(=O)(=O)C[C@@H]2N[C@H]2CS(=O)(=O)C[C@H]21	575426497	UOQJYIVLPASJER-IGQOVBAYSA-N	454.979	-0.426	0	40	JBAB	
O=C(CN1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CC1)N1CCOCC1	14118186	ZQXQDTWESYTNDY-UHFFFAOYSA-N	484.550	-0.537	0	40	JBAB	
CCc1cccc(OC[C@H](O)Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	23114537	ANWUQQBZIQEUDW-QGZVFWFLSA-N	472.546	-0.460	0	40	JBAB	
CCOC(=O)N(C)CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	32922009	FGVVMCXEYYLAKL-UHFFFAOYSA-N	455.537	-0.161	0	40	JBAB	
O=C(NCCN1CCOCC1)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1	408614904	JOQODSYOFUOGJE-GOSISDBHSA-N	460.531	-0.275	0	40	JBAB	
Cc1nn(CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCOCC1	9691379	RBWPTRBWMUMFEY-MRXNPFEDSA-N	460.578	-0.301	0	40	JBAB	
Cc1nnc(SCCn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1	96306440	PVCZVYRDUUAALN-UHFFFAOYSA-N	452.566	-0.510	0	40	JBAB	
C[C@@H]1CN(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	3343876	IGXGCCOOJXDGRP-AIANPOQGSA-N	484.527	-0.239	0	40	JBAB	
C[S@@](=O)(=S)OCCOCCOCCOCCOCCOCCO[S@](C)(=O)=S	199717544	JGPVARKPHCKKFC-SVBPBHIXSA-N	470.653	-0.315	0	40	JBAB	
Cc1noc(C)c1C(=O)N1C[C@@H]2C[C@H](NS(C)(=O)=O)CN2C(=O)[C@@H]1CNC(=O)C(C)C	2332242132	JFOPTNIJMAKMRP-KKUMJFAQSA-N	455.537	-0.593	0	40	JBAB	
COC[C@@H]1O[C@](COC)(O[C@@H]2O[C@H](COC)[C@@H](OC)[C@H](OC)[C@@H]2OC)[C@H](OC)[C@@H]1OC	4403090	RNUOORAGNGKJLZ-HKUNUTEUSA-N	454.513	-0.163	0	40	JBAB	
Cn1c(=O)c2[nH]c(N3CCN(CC(=O)NCCc4c[nH]c5ccccc45)CC3)nc2n(C)c1=O	54263500	SBUXNIOWTBOGFV-UHFFFAOYSA-N	464.530	-0.078	0	40	JBAB	
O=C(NC[C@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O)Nc1ccc(F)cc1	604381860	RYDAHQGFFSTPAE-RTYCURFASA-N	471.507	-0.120	0	40	JBAB	biogenic,in-vitro
CC(=O)N1CCN(C(=O)c2cccc(OCC(=O)O)c2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586463	FFHHZAPHAJLPDX-QKNQBKEWSA-N	468.503	-0.666	0	40	JBAB	
O=C(O)COCC(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12	4147921	AHQWOQDXCJRBRE-ILRDRHFLSA-N	471.430	-0.424	0	40	JBAB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)cc1	9388899	RIVJLIYVSNVSHK-KRWDZBQOSA-N	495.558	-0.175	0	40	JBAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)NCCN1C(=O)CSC1=O	9671586	FNFUINZPHXEKNF-JTQLQIEISA-N	454.486	-0.532	0	40	JBAB	
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	27420465	QFAADIRHLBXJJS-HNWLLIRGSA-N	474.555	-0.954	0	40	JBAB	biogenic
O=C1C[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OCCNC(=O)[C@H](CO)N1	643566587	UVZWWESIJFNPPD-OALUTQOASA-N	486.500	-0.341	0	40	JBAB	
COc1ccc([C@H]2COc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3[C@H]2O)c(O)c1OC	2060989892	JTRBZHFVAAWBNR-PUFHLHNYSA-N	480.466	-0.202	0	40	JBAB	
O=S(=O)(O)OC[C@H]1O[C@H](Oc2c[nH]c3ccc(Br)cc23)[C@@H](O)[C@H](O)[C@H]1O	2060989999	ZFAGCNQQKUJDBI-BJJPWKGXSA-N	454.251	-0.064	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1C	10619842	SYUVJGDMWKGCPW-RDJZCZTQSA-N	451.501	-0.432	0	40	JBAB	
Nc1nc(=O)c2ncn([C@@H]3CC[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O3)c2[nH]1	13552241	HDRRAMINWIWTNU-RITPCOANSA-N	491.183	-0.277	0	40	JBAB	
CN1C(=O)c2nc(=N)nc(O)n2C[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	504207941	AFIMZPFBSYESNQ-STQMWFEESA-N	473.446	-0.923	0	40	JBAB	in-vitro
CCN1C[C@@]2(COC)CC[C@H](O)[C@]34[C@H]2[C@@H](OC)[C@H]([C@@H]13)[C@@]1(O)[C@@H](O)[C@H](OC)[C@H]2C[C@@H]4[C@H]1[C@H]2O	584567082	FPECZWKKKKZPPP-ANHTXSTASA-N	453.576	-0.527	0	40	JBAB	
CC(C)CN(C(=O)CN1CCN(S(C)(=O)=O)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	15400997	DXLYJOQRBQCGDS-UHFFFAOYSA-N	458.585	-0.659	0	40	JBAB	
CC(C)CC(=O)N1CCN(C(=O)[C@@H](N)CCCCN)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586421	ZINPMSNTJAJLBU-CTAFRAEOSA-N	460.616	-0.961	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	22610747	QIVMFHQMBDOVHZ-KRWDZBQOSA-N	476.502	-0.734	0	40	JBAB	
CC[C@@](C)(O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C[C@@H](O)[C@@H](O)[C@]3(C)[C@@H]3[C@]4(O)OC[C@]32[C@H]1[C@H](C)[C@@H]4O	101192656	LZKVXMYVBSNXER-YAVQMAOISA-N	496.553	-0.359	0	40	JBAB	in-man
N[C@H](CCC(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1)C(=O)O	643586459	FBOKOKIIMVWHGY-RCLSDMTESA-N	499.536	-0.818	0	40	JBAB	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1	13434883	SUYVUBYJARFZHO-VQVTYTSYSA-N	491.183	-0.600	0	40	JBAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	575424917	CFXWPKMACSFJKC-UONOGXRCSA-N	466.559	-0.437	0	40	JBAB	
O=C1C[C@@H](c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2cc(O)cc(O)c21	238781150	KTDWFYOXQQWERW-ITSUVCJSSA-N	450.396	-0.311	0	40	JBAB	biogenic,in-vitro
COC(=O)C1=C(N)n2c(s/c(=C/c3cccnc3)c2=O)=C(C(=O)OC)[C@@H]1c1cccnc1	8036065	AFRZVJRINSHQDZ-AAWPKVBNSA-N	450.476	-0.050	0	40	JBAB	
CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(C)c1	9600460	XDVSDQTWBZDQPQ-SFHVURJKSA-N	456.565	-0.075	0	40	JBAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1	12915671	MMSKSPJRRGBUMJ-UHFFFAOYSA-N	451.549	-0.264	0	40	JBAB	
O=c1c(O)c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c2)oc2cc(O)cc(O)c12	43465466	OIUBYZLTFSLSBY-YGXKTJSJSA-N	464.379	-0.539	0	40	JBAB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC[C@@H](O)c2cc(O)cc(O)c2)n(C)c1=O	1566361	ODFAFAZHRQPLJP-QGZVFWFLSA-N	474.518	-0.605	0	40	JBAB	
CNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)CC1	36386384	OFISFBIPGXTRPV-UHFFFAOYSA-N	495.602	-0.952	0	40	JBAB	
CNC(=O)C1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)CC1	95953020	DESUJCPOOYQHJT-FQEVSTJZSA-N	450.517	-0.158	0	40	JBAB	
CC(=O)OC[C@H]1O[C@](COC(C)=O)(n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4707775	RZNJNEURDWEJOC-RGPZOAQRSA-N	465.419	-0.550	0	40	JBAB	
CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)N2CCC(O)CC2)NC(=O)c2ccccc2OCCNC1=O	643567427	XDZYKEFIFWTFCA-PXNSSMCTSA-N	460.531	-0.192	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@@H]([n+]2cccc(C(N)=S)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4805205	CZXABGGUEFLEAG-MUPNANLLSA-O	469.492	-0.136	0	40	JBAB	
CCCCN(C(=O)COC(=O)CNS(=O)(=O)c1cccnc1)c1c(N)n(CCC)c(=O)[nH]c1=O	8780341	IMJIPMWTFWELCA-UHFFFAOYSA-N	496.546	-0.421	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1C	9489539	XDJJXDWFAGMJKK-GOSISDBHSA-N	465.532	-0.130	0	40	JBAB	
Cn1c(=O)c2ncn(C[C@H]3OC[C@@H](NC(=O)c4ccccc4Cl)[C@H](O)[C@@H]3O)c2n(C)c1=O	2037978038	MFIXNZXAPDUHDJ-LUYZLQTOSA-N	463.878	-0.994	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(=O)n(C)c1=O	9284477	OJYCOUQYVFDMOP-UHFFFAOYSA-N	491.526	-0.360	0	40	JBAB	
O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)NCCN3CCOCC3)c2)C1	31772747	ULICTQJVZUGAAT-MRXNPFEDSA-N	452.576	-0.742	0	40	JBAB	
NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1	642201541	GJSDILVMGIMEGP-OAQYLSRUSA-N	485.566	-0.209	0	40	JBAB	
CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(/C(=C\C(=O)OCC)C(=O)OCC)c1=O	5541452	UPHYNRRUSIKYTL-XSYHWHKQSA-N	452.416	-0.056	0	40	JBAB	
CNC(=O)c1nn(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c(=O)c2ccccc12	23195197	VMTPKZUGQSXOAS-HOTGVXAUSA-N	478.575	-0.315	0	40	JBAB	
O=S1(=O)C[C@@H](O)[C@H](N(CCNS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1	575424086	RXLJSECWSPMJJD-QZTJIDSGSA-N	474.582	-0.186	0	40	JBAB	
COc1ccc(C(c2c(O)[nH]c(=O)[nH]c2=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1CN1CCCC1	9310746	IIZHYLBFDMITBO-UHFFFAOYSA-N	457.443	-0.364	0	40	JBAB	
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)COc1c2occc2cc2ccc(=O)oc12	96023677	CDKAMOZNCWECGP-DOKKCILGSA-N	466.439	-0.126	0	40	JBAB	biogenic
C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CC(N)=O)C(=O)O	9109426	HQRTUJYEEJMNTO-KKXDTOCCSA-N	495.492	-0.577	0	40	JBAB	biogenic
O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	9336168	FVYGUUHVFDNETD-SFHVURJKSA-N	458.496	-0.005	0	40	JBAB	
Cc1nc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)nn1-c1ccc(F)cc1	40146892	HKBSKAIWBWQWHX-INIZCTEOSA-N	471.536	-0.010	0	40	JBAB	
Cn1cc(CN2C[C@@H](O)CNS(=O)(=O)c3ccccc3OC[C@]3(C[C@H](O)[C@H](O)C3)C2)cn1	253399226	IOTACRAETPVZLI-UGNRZPKXSA-N	466.560	-0.544	0	40	JBAB	
Cc1cn([C@H]2CN(C(=O)CCc3ccc4c(c3)n(C)c(=O)n4C)C[C@H](O)C[C@]2(C)O)c(O)nc1=O	257202055	AKGREWDUIMATMV-MTJJIEKYSA-N	485.541	-0.034	0	40	JBAB	
CCCn1c(N)c(N(CCOC)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)[nH]c1=O	13134322	BPHCVJXZTCFVDD-UHFFFAOYSA-N	495.558	-0.157	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	22610744	QIVMFHQMBDOVHZ-QGZVFWFLSA-N	476.502	-0.734	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1OC	8684546	GJKPZEKFMIYKEP-SFHVURJKSA-N	481.531	-0.430	0	40	JBAB	
Cc1oc2cc3oc(=O)c(CC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(C)c3cc2c1C	8764565	UVHQBIYYQYRBOI-FTIBCMOBSA-N	463.483	-0.099	0	40	JBAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)C1=O	22928760	NFGZJZFSYXGABU-XMMPIXPASA-N	486.573	-0.563	0	40	JBAB	
O=S1(=O)NC[C@H](O)CN(Cc2cncnc2)C[C@]2(COc3ccccc31)C[C@H](O)[C@H](O)C2	253399993	KIKSNHSFKWPGBU-UGNRZPKXSA-N	464.544	-0.488	0	40	JBAB	
CCCCN(C(=O)CN1CCC[C@@H](CNS(C)(=O)=O)C1)c1c(N)n(CCC)c(=O)[nH]c1=O	32916338	WFHMRUCTGQOWPM-HNNXBMFYSA-N	472.612	-0.077	0	40	JBAB	
O=C(NC[C@]1(O)CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@H]1O)c1cnc[nH]1	585271264	DRHBYILEGUHFRN-FYYLOGMGSA-N	459.547	-0.152	0	40	JBAB	
C[C@H]1CN(C(=O)[C@@H]2CCC(=O)N[C@@H](CO)C(=O)N(C)CCOc3ccccc3C(=O)N2)C[C@@H](C)O1	643568980	HNOAJSUJBLQSSI-NBMJBFSESA-N	490.557	-0.471	0	40	JBAB	
O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	22357460	WTIJNFAIXFOMDI-AWEZNQCLSA-N	486.547	-0.176	0	40	JBAB	
CC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	137083851	QZKAVUYSOOSMDY-ZOFHRBRSSA-N	462.404	-0.436	0	40	JBAB	
COC[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N[C@@H](CO)C(=O)NCCCOc2ccccc2C(=O)N1	643567651	OADRMYNFRDHWRM-WDSOQIARSA-N	490.557	-0.422	0	40	JBAB	
CCN1C(=O)C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O	9846572	LCBDZVDOKGTVCY-UHFFFAOYSA-N	480.499	-0.509	0	40	JBAB	
CCOC(=O)C1=C(COC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](C)O)NC(=O)N[C@H]1C	9076879	QCEGREPWOLZGSP-LYOVBCGYSA-N	473.479	-0.085	0	40	JBAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)C1=O	22928755	NFGZJZFSYXGABU-DEOSSOPVSA-N	486.573	-0.563	0	40	JBAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CN2CCC(c3cncn3CCO)CC2)C1	585292242	ZAVASGXCSJMSGK-RTWAWAEBSA-N	450.561	-0.149	0	40	JBAB	
Cc1cc(C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)NCCC(N)=O)n(C)n1	4221726	OYAPIGJTWKTNQF-KBPBESRZSA-N	482.588	-0.267	0	40	JBAB	biogenic,in-vitro
Cn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(=O)n(C)c1=O	36259567	AVKIZPWAXKPBCG-UHFFFAOYSA-N	489.476	-0.126	0	40	JBAB	
CC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(=N)nc1O)CO2	585285411	JOIMSPKVPOGGQY-BXTJHSDWSA-N	465.507	-0.489	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2COC3(CCN(C(=O)[C@H]4CCCNC4)CC3)C[C@@]2(C)O)n(C)c1=O	585285523	KHPYZASUVWMNOG-WJONJSRFSA-N	474.562	-0.493	0	40	JBAB	
O=C(NCc1cccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9489731	IIUCVJLWXJQMCW-GOSISDBHSA-N	462.484	-0.368	0	40	JBAB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)C1=O	36389556	JBJWRYGBPVREHF-XMMPIXPASA-N	471.558	-0.067	0	40	JBAB	
C[C@@H](NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(-n2cc(C(N)=O)nn2)cc1	40105284	IBAQAGPWRCKUMH-GFCCVEGCSA-N	465.474	-0.619	0	40	JBAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC2)cc1	8918256	MZYKLIGFSKECTH-BBRMVZONSA-N	469.516	-0.055	0	40	JBAB	biogenic
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	14165998	MCZMSBMEEIPDMS-INIZCTEOSA-N	487.600	-0.339	0	40	JBAB	
CC(C)CC(=O)N1CCN(C(=O)C2CCN(C)CC2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586585	TVYXQGYWKLPTAV-TUNNFDKTSA-N	457.612	-0.075	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n(C)c1=O	20823512	PHIWZJVFPBSWNP-UHFFFAOYSA-N	474.499	-0.345	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccncc2)cc1OC	9489743	KLJWVTJTAODBJT-GOSISDBHSA-N	464.500	-0.122	0	40	JBAB	
Cn1cc(S(=O)(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)c(=O)n(C)c1=O	15365440	DSCOGRRTEBPPKJ-ZDUSSCGKSA-N	461.500	-0.310	0	40	JBAB	
O=C(CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1)NC1CC1	23300380	WVIWLDMKDBUOQX-UHFFFAOYSA-N	467.567	-0.445	0	40	JBAB	
O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3cnccc3Cl)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1	604381020	BYCWLKXAKLOHIK-ZLJHSHKTSA-N	459.952	-0.243	0	40	JBAB	biogenic,in-vitro
COc1cc(C(=O)OCCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC	9335369	OESAFBKXMYUTTR-UHFFFAOYSA-N	475.458	-0.567	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1	22628436	LTHQEPXXLYLKAG-IBGZPJMESA-N	484.575	-0.613	0	40	JBAB	
COC(=O)c1ccccc1NC(=O)[C@@H](NC(=O)c1cnc2c(n1)c(O)nc(=O)n2C)[C@@H](C)O	1857573088	YVUJATOOBNWJDN-RNCFNFMXSA-N	456.415	-0.666	0	40	JBAB	biogenic
C[C@@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O	2037879675	KSEOPGKHGWDFDE-MWRCMHLZSA-N	458.899	-0.620	0	40	JBAB	
COC(=O)[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4822893	OJWBHWIISIGXNW-PYXYIPKBSA-N	451.392	-0.726	0	40	JBAB	
CC(=O)Nc1nc2c(ncn2[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)[nH]1	12364471	VAOWFBIAKCKHTP-SYEQVDHESA-N	451.392	-0.598	0	40	JBAB	
O=C(CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1)N1CCN(CC(=O)N2CCOCC2)CC1	12804237	BWOXSFAAIMMCAS-UHFFFAOYSA-N	493.586	-0.905	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2c(S(C)(=O)=O)nc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	102135538	RVEUKVVLHBBBGH-SDPXSBNPSA-N	471.448	-0.864	0	40	JBAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	14238109	DWNZYSQRSXXHQY-IBGZPJMESA-N	485.628	-0.029	0	40	JBAB	
Cc1cn([C@@H]2CO[C@H](CNC(=O)CN3CCN(C(C)C)CC3)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1O	1615124055	UVVIPSVHLVYGRX-IZBJGVDFSA-N	479.578	-0.140	0	40	JBAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3cccc4cccnc34)[C@H]2C1	575426585	WLIDLINHAGDGFB-XGUBFFRZSA-N	457.555	-0.840	0	40	JBAB	
CC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC2(CC1)C[C@H](n1ccc(O)nc1=O)[C@@](C)(O)CO2	2037821224	YQAKXGUVUXWNIZ-AVYPCKFXSA-N	466.491	-0.608	0	40	JBAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1	12862381	VLRREUILZVOIDA-LJQANCHMSA-N	490.538	-0.391	0	40	JBAB	
CCN1CCN(C(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)NCCOc3ccccc3C(=O)N2)CC1	643562098	CGMCCJOSHYADPC-GHTZIAJQSA-N	473.574	-0.011	0	40	JBAB	
COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)c1	22609827	OJLNKKNSOAJUPE-LJQANCHMSA-N	497.556	-0.028	0	40	JBAB	
CN(C)C(=O)[C@@]12CCC3(CCN(S(=O)(=O)c4cn(C)cn4)CC3)[C@@H]1CN(S(C)(=O)=O)C2	2055796114	XLSHCEULEOYOIX-HNAYVOBHSA-N	473.621	-0.049	0	40	JBAB	
COCCN(C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@H]1CCS(=O)(=O)C1	8757401	VRCZOLUSQNLKLP-OXJNMPFZSA-N	491.530	-0.909	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2c(S(C)(=O)=O)nc3c(N)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12524396	RVEUKVVLHBBBGH-GXCBOPRBSA-N	471.448	-0.864	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	22610781	HQDOLEOIYFPRTE-KRWDZBQOSA-N	474.967	-0.358	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CNS(=O)(=O)c2ccccc2)cc1	20889263	DGHHUBIOFYPHNP-UHFFFAOYSA-N	455.514	-0.486	0	40	JBAB	
O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccccc1	33832449	LPLWWIHUJXWQSS-QNAXTHAFSA-N	450.440	-0.937	0	40	JBAB	biogenic,in-vitro
CC(C)C[C@H](N)[C@@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	71789699	QFAADIRHLBXJJS-IHWGESPNSA-N	474.555	-0.954	0	40	JBAB	in-vitro
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O	239275069	BDERCNWRQAOVNB-AODONRGHSA-N	660.769	-0.702	0	40	JBAB	
CNCCOc1ccc(Cl)cc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O	2037879654	JQCFJKMDKRJUKK-HICWGWBUSA-N	458.899	-0.748	0	40	JBAB	
O=C(CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1)N1CCN(CC(=O)N2CCCC2)CC1	12797680	PEVNVCUOUCETON-CQSZACIVSA-N	457.578	-0.170	0	40	JBAB	
Cn1c(=O)c2c(ncn2CCOC(=O)[C@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)n(C)c1=O	108758011	KOJIWTRYNSCCFV-GOEBONIOSA-N	473.461	-0.680	0	40	JBAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9466657	LRYCTNSHJVQFSU-OAHLLOKOSA-N	493.629	-0.215	0	40	JBAB	
Cc1cc(N2CCOCC2)nc(SC(C(=O)N2CCN(C)CC2)C(=O)N2CCN(C)CC2)n1	16283726	PPQLFLLNTTUGAD-UHFFFAOYSA-N	477.635	-0.370	0	40	JBAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1	11059576	NOPMKYSWJPSVPI-UHFFFAOYSA-N	468.513	-0.031	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1	22628431	LTHQEPXXLYLKAG-LJQANCHMSA-N	484.575	-0.613	0	40	JBAB	
C[C@@]1(c2ccc(S(C)(=O)=O)cc2)NC(=O)N(CC(=O)N[C@]2(C)CCS(=O)(=O)C2)C1=O	95949558	SDBMOXZJEYYCRX-MSOLQXFVSA-N	457.530	-0.450	0	40	JBAB	
COc1ccc(Br)c(C(=O)N[C@@H]2C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]2O)c1	3838856	QLVWEIMGSVLTDC-VDKKZXSFSA-N	456.293	-0.402	0	40	JBAB	biogenic,in-vitro
Cc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1	3840193	JYSOACDRFXLEEW-NTOJSVKISA-N	470.526	-0.055	0	40	JBAB	biogenic,in-vitro
CCOC(=O)c1cnc(SCC(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc1N	12522513	UMBVUQNRCBSCIY-NSHDSACASA-N	460.534	-0.094	0	40	JBAB	
O=S1(=O)C[C@H]2N[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3cccc4cccnc34)[C@@H]2C1	575426582	WLIDLINHAGDGFB-LXTVHRRPSA-N	457.555	-0.840	0	40	JBAB	
C[C@]12C[C@]3(O)O[C@@H](O1)[C@]1(CCc4ccccc4)[C@H]3C[C@@]21O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2061000859	QSBMJCPYWVDTOG-NIJTZPJJSA-N	450.484	-0.582	0	40	JBAB	
C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CC(N)=O)C(=O)O	8790528	HQRTUJYEEJMNTO-VHSSKADRSA-N	495.492	-0.577	0	40	JBAB	biogenic
COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)C2=O)cc1	22931434	DVPUZHGRLQDJPT-HRAATJIYSA-N	479.559	-0.702	0	40	JBAB	
CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C1	35465885	CBJNLOVRAFQEQH-JYKPPRGYSA-N	492.477	-0.135	0	40	JBAB	biogenic,in-vitro
C/C(=C\CO)CCC1=C(CO)C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(CO)C[C@H](O)C[C@]12C	1534688767	ODUBMYSXJWMARF-BKIXVRNMSA-N	486.602	-0.002	0	40	JBAB	
O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1	62613203	UFJPAQSLHAGEBL-ACZMJKKPSA-N	492.167	-0.889	0	40	JBAB	
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]1CCC(=O)N1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O	239275071	BDERCNWRQAOVNB-XZVDMXMQSA-N	660.769	-0.702	0	40	JBAB	
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)n1	13540477	WJUFDWJKJXOYSB-XVFCMESISA-N	499.224	-0.843	0	40	JBAB	
CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4804400	YQVLESZIKPHMNV-AISVETHESA-O	453.424	-0.671	0	40	JBAB	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)[C@H](C)C2)C[C@@H](C)O1	37200210	DYENZLVAOUHXKF-UUAJXVIYSA-N	454.615	-0.300	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)ccc1O	2061000196	CQLRUIIRRZYHHS-CSJRFDGTSA-N	478.406	-0.236	0	40	JBAB	
Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(C)c1=O	3272601	HNNPMTQLAWDTAY-VMPITWQZSA-N	492.510	-0.874	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c(=O)n(C)c1=O	3448390	QPNORBDVYSOVGL-LBPRGKRZSA-N	491.526	-0.362	0	40	JBAB	
Cn1c(=O)c2c(ncn2CCOC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)n(C)c1=O	108758013	KOJIWTRYNSCCFV-ZBFHGGJFSA-N	473.461	-0.680	0	40	JBAB	
C[S@](=O)(=S)OCCOCCOCCOCCOCCOCCO[S@](C)(=O)=S	199717513	JGPVARKPHCKKFC-MKPDMIMOSA-N	470.653	-0.315	0	40	JBAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCN2CCOCC2)c1	22628548	DHTFVHYTPGBNKO-HXUWFJFHSA-N	482.603	-0.005	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	14165994	MCZMSBMEEIPDMS-MRXNPFEDSA-N	487.600	-0.339	0	40	JBAB	
CC(=O)NCc1ccc(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1	575420915	GKKNGEFQBOFQCO-HZPDHXFCSA-N	464.587	-0.312	0	40	JBAB	
Nc1nc(O)c2c(n1)NC[C@@H](CNc1ccc(C(=O)N[C](CCC(=O)O)C(=O)O)cc1)N2C=O	1560405339	IBEDLJVBVQHGAR-GFCCVEGCSA-N	472.438	-0.155	0	40	JBAB	
CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1	12364469	VAOWFBIAKCKHTP-ZCTGUTNYSA-N	451.392	-0.598	0	40	JBAB	
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	27420460	QFAADIRHLBXJJS-AYIQCDPPSA-N	474.555	-0.954	0	40	JBAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCN1C(=O)C=CC1=O	208325596	NXJGSEXFSXWTBH-DOXZYTNZSA-N	454.549	-0.213	0	40	JBAB	
C[C@H]1CCN(CC(=O)O)CCN(CC(=O)O)[C@@H](C)CCN(CC(=O)O)CCN1CC(=O)O	226643079	RDBBTODTLDKLHB-HOTGVXAUSA-N	460.528	-0.896	0	40	JBAB	
O=C(CCCCCN1C(=O)C=CC1=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	1848349771	NFVPAFLSJIPUCL-KRWDZBQOSA-N	472.498	-0.484	0	40	JBAB	
COc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1S(=O)(=O)N1CCOCC1	9612993	CIVRBXDVJDCLCA-UHFFFAOYSA-N	492.514	-0.898	0	40	JBAB	
C[C@]1(O)CC2(CCN(C(=O)CC[C@@H](N)C(=O)O)CC2)OC[C@@H]1n1cc(Cl)c(O)nc1=O	257323376	WJXKITJLFFSOGJ-VBHSOAQHSA-N	458.899	-0.132	0	40	JBAB	
COC(CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1)OC	9600208	WCNXBJUBWPPYPF-CYBMUJFWSA-N	480.337	-0.353	0	40	JBAB	
CCCCn1c(N)c(N(CC)C(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)c(=O)[nH]c1=O	26867855	NTWZUIURWOWFKJ-UHFFFAOYSA-N	465.599	-0.196	0	40	JBAB	
O=C(CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1)NC1CC1	95626346	ODNMSRJACQCKKO-UHFFFAOYSA-N	489.642	-0.096	0	40	JBAB	
CC(C)[C@]1(O)[C@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@@]4(O)O[C@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@]2(O)[C@]41C	100136837	JJSYXNQGLHBRRK-OSOCNEGMSA-N	493.553	-0.188	0	40	JBAB	in-vitro
CCCn1c(N)c(C(=O)CNc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(C)c1=O	14673493	IUQOYEJTJRLPAZ-UHFFFAOYSA-N	483.522	-0.006	0	40	JBAB	
NS(=O)(=O)c1nnc(NC(=O)c2ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)s1	16401098	JSAMDBPJHBIKBE-UHFFFAOYSA-N	490.530	-0.811	0	40	JBAB	
COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O	31165206	SFLVCICJLIKJKU-QKYBYQKWSA-N	482.438	-0.349	0	40	JBAB	biogenic,in-vitro
COC[C@@H]1O[C@](COC)(O[C@@H]2O[C@H](COC)[C@H](OC)[C@H](OC)[C@@H]2OC)[C@H](OC)[C@@H]1OC	4403088	RNUOORAGNGKJLZ-OFJDXGQLSA-N	454.513	-0.163	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1C(N)=O	19100087	XSAYVZAFUMQUJY-UHFFFAOYSA-N	470.558	-0.176	0	40	JBAB	
CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1	12080804	OOUPGVCRSUQDLY-AWEZNQCLSA-N	463.354	-0.410	0	40	JBAB	
CC1(C)NC(=O)N(C[C@H](O)COc2ccc(OC[C@H](O)CN3C(=O)NC(C)(C)C3=O)cc2)C1=O	13659045	UTPAWAQMHKISOO-OKILXGFUSA-N	478.502	-0.173	0	40	JBAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCCCN1CCOCC1	22628522	AHFYPLODTHGOJC-LJQANCHMSA-N	486.566	-0.174	0	40	JBAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	23989541	SUNRWJKEQSAGEO-CVEARBPZSA-N	487.600	-0.154	0	40	JBAB	
CNC(=O)[C@H]1CN(CC2(O)CCN(c3cccc(OC)c3)CC2)CCN(S(C)(=O)=O)C1	585284586	UAMPOEJEZKDSAK-KRWDZBQOSA-N	454.593	-0.034	0	40	JBAB	
CN(Cc1nc2c(N)nc(N)nc2nc1O)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	8655698	HODZDDDNGRLGSI-LLVKDONJSA-N	470.446	-0.026	0	40	JBAB	biogenic,in-vitro
CC(C)C(=O)N[C@H](C)C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	12894148	RJAUFNLRUZMMPE-MRXNPFEDSA-N	453.565	-0.088	0	40	JBAB	
O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1	62613207	UFJPAQSLHAGEBL-LYFYHCNISA-N	492.167	-0.889	0	40	JBAB	
CCOC(=O)C1=C(COC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](C)O)NC(=O)N[C@H]1C	9076883	QCEGREPWOLZGSP-USBNGQNGSA-N	473.479	-0.085	0	40	JBAB	
CC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1	22057302	ZIKMKGSZDVHSPI-UHFFFAOYSA-N	452.533	-0.545	0	40	JBAB	
CC(=O)c1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1	4151684	IFVSTIDXHFIVJW-JFHULYJISA-N	498.536	-0.161	0	40	JBAB	biogenic,in-vitro
O=P(O[C@@H]1CCS(=O)(=O)C1)(O[C@@H]1CCS(=O)(=O)C1)O[C@@H]1CCS(=O)(=O)C1	8934297	CKXKYDWBICWVQL-IJLUTSLNSA-N	452.465	-0.294	0	40	JBAB	
COc1ccc([C@@]2(O)c3cc(OC)cc(OC)c3C(=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	1772591161	JONAMHYJFNUGKA-SNQPABLDSA-N	492.477	-0.670	0	40	JBAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1)Nc1ccc2c(c1)OCO2	13636364	CAPCEXHEZNGBHP-KRWDZBQOSA-N	481.513	-0.317	0	40	JBAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	14092951	VZFIWLHGYJZUIW-OAHLLOKOSA-N	473.573	-0.543	0	40	JBAB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@@H]2SC1	3830395	OLVCFLKTBJRLHI-KFNAQCHYSA-N	462.513	-0.226	0	40	JBAB	in-man
Cc1cccc(OC[C@@H](O)Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	20479134	PKNMBIQOYDHEMN-INIZCTEOSA-N	458.519	-0.714	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1	22610826	OEQCCFPPLALZGR-QGZVFWFLSA-N	458.512	-0.873	0	40	JBAB	
CC(=O)NCCCC[C@H](N)C(=O)N(C)[C@@H]1CC[C@](O)(Cn2cnc3c(N)ncnc32)[C@@H](O)C1	257334106	YEPAPGWIPJMJEY-JXSLOMFPSA-N	462.555	-0.855	0	40	JBAB	
CCOC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20533153	VIFZGEDKOVEXES-UHFFFAOYSA-N	458.475	-0.452	0	40	JBAB	
COc1ccc(C[C@@H](N)C(=O)N(C)[C@H]2[C@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@H]2CO)cc1	53188920	VZPOYHASKSFENZ-FWSLATNXSA-N	485.545	-0.452	0	40	JBAB	
CC(C)C[C@H](C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	101477484	ARCRNBRYHYTXDN-HZSPNIEDSA-N	460.487	-0.242	0	40	JBAB	
CC(=O)N[C@H]1[C@@H](Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O	4705870	KGJQEARCAAWMOO-JKEDJMADSA-N	481.531	-0.750	0	40	JBAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2)CC1	24602214	CEXRJGTVGXOWBM-LJQANCHMSA-N	498.627	-0.516	0	40	JBAB	
NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1	642201540	GJSDILVMGIMEGP-NRFANRHFSA-N	485.566	-0.209	0	40	JBAB	
COCCN(C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)[C@H]1CCS(=O)(=O)C1	14164442	FDZBSEIJUAZRCN-XOBRGWDASA-N	451.501	-0.122	0	40	JBAB	
C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222896497	ZAILJXQSEYKXRC-INIZCTEOSA-N	458.556	-0.117	0	40	JBAB	
CN(C)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	1535712	LRNDAPDRSWLZSE-URAOVROGSA-N	472.498	-0.231	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2ncc(=O)n(Cc3ccccc3)c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	12659470	QCGYEFHYQACXPY-LEAZDLGRSA-N	461.427	-0.223	0	40	JBAB	biogenic
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(CC(=O)N2CCCC2)CC1	12997593	HROIMVFVNHIHQH-INIZCTEOSA-N	484.648	-0.349	0	40	JBAB	
O=C(NCCN1CCOCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1	22628566	USBSXZJENDPTES-QGZVFWFLSA-N	474.967	-0.358	0	40	JBAB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2cccnc2)[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H]1OC(C)=O	35230061	KPHVVOCFQZKIDF-VZLDODMLSA-N	482.442	-0.479	0	40	JBAB	
COc1c2c(cc3c1OCO3)C[C@@H]([C@H]1C(=O)NC(=O)N(C)C1=O)[C@@]1(C2)C(=O)NC(=O)N(C)C1=O	9234354	ADKBAWJVGWFRBU-FPQVQZPGSA-N	472.410	-0.842	0	40	JBAB	
CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)[C@H]2O)CC1	257214843	CNQLOHDNRJANHU-MBOZVWFJSA-N	464.544	-0.607	0	40	JBAB	
CCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@]12C(=O)N(CC(N)=O)c1ccccc12	4177149	FXNNOKZJDGDDJJ-QFIPXVFZSA-N	473.438	-0.490	0	40	JBAB	
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	71789712	RXWNCPJZOCPEPQ-QDMRSNDPSA-N	471.518	-0.794	0	40	JBAB	in-vitro
O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1)N1CCOCC1	14135576	YFISAODKDXHGTL-LJQANCHMSA-N	480.587	-0.240	0	40	JBAB	
CC(=O)NCc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1	575421272	ISMUZIJHPUVNGB-HZPDHXFCSA-N	479.602	-0.808	0	40	JBAB	
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	71404893	QFAADIRHLBXJJS-ZLVKTETGSA-N	474.555	-0.954	0	40	JBAB	
CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(S(C)(=O)=O)cc3)C2)C1	514289126	IDQBBRYPOCPOGN-RBUKOAKNSA-N	464.588	-0.552	0	40	JBAB	biogenic,in-vitro
Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCN2CCOCC2)c(C)c1	22610728	PVFKHDGQKHTWJT-SFHVURJKSA-N	468.576	-0.477	0	40	JBAB	
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCNCC2=O)NC(=O)c2ccccc2OCCN(C)C1=O	643582625	QZBAQEKLSXFUTH-ROUUACIJSA-N	487.557	-0.485	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1	101572945	WIOVCVFNEFRAKJ-IYBDPMFKSA-N	451.501	-0.289	0	40	JBAB	
CN1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@@]3(O)CCN(c4cnccn4)C3)cc2)CC1	257271963	NAMWFUWWGVSMOO-NRFANRHFSA-N	460.560	-0.216	0	40	JBAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	21936891	YPAHBPUBFGLRHM-JKSUJKDBSA-N	499.615	-0.017	0	40	JBAB	
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12	96295984	VCJBNRNRYLKSGX-BOFULNTQSA-N	466.439	-0.126	0	40	JBAB	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	12863501	QJKHZNZHQXABJA-NJHADGRTSA-N	466.487	-0.053	0	40	JBAB	
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	73333309	RXWNCPJZOCPEPQ-OLXNTDPGSA-N	471.518	-0.794	0	40	JBAB	biogenic
O=C(CN(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1)CN(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	575422665	MOHZPAZIGKHRLS-QCFAMHMHSA-N	492.660	-0.108	0	40	JBAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N(C)[C@@H]1CCS(=O)(=O)C1	13728469	XPCQIFKXULSUDN-DGCLKSJQSA-N	466.559	-0.185	0	40	JBAB	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)OC2	35645505	VCDAVVIRONUCLX-WDAJZZPXSA-N	482.482	-0.008	0	40	JBAB	in-vitro
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCN(C)CC2)NC(=O)c2ccccc2OCCNC1=O	643562585	SFQMWRZLAZUOJH-OALUTQOASA-N	473.574	-0.011	0	40	JBAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	9600453	HRQRMXCUUQYRDB-QGZVFWFLSA-N	474.486	-0.443	0	40	JBAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2CCOCC2)CC1	11689670	KKQMNGAAZBHHRM-UHFFFAOYSA-N	482.515	-0.084	0	40	JBAB	
O=C(Cn1nc2n(c1=O)CCCCC2)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	22989928	GOYJHTDYPBUVBX-OAHLLOKOSA-N	483.572	-0.125	0	40	JBAB	
Cc1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCOCC1	23990019	RZUUOJLDOIQBKK-GOSISDBHSA-N	471.601	-0.039	0	40	JBAB	
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	35059792	FALUJJDDAGSLKQ-YYGKBEQOSA-N	496.274	-0.489	0	40	JBAB	
C[C@@H](O)[C@@H]1NC(=O)CC[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OCCCNC1=O	643567743	UIKWQSLRXHDKDZ-MMOPVJDHSA-N	491.589	-0.603	0	40	JBAB	
COc1ccc(Br)c(C(=O)N[C@@H]2C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]2O)c1	3838862	TYRNLNXTJCTHRA-IIAWOOMASA-N	456.293	-0.400	0	40	JBAB	biogenic,in-vitro
COc1c2c(cc3oc(CO)cc(=O)c13)O[C@@H](C(C)(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2	1616057686	XATAXBHNGRMKLI-BVDWHTQASA-N	468.455	-0.808	0	40	JBAB	
O=C(CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1)N1CCOCC1	35325793	XVZNKJRPSSKDNH-KRWDZBQOSA-N	458.515	-0.186	0	40	JBAB	
CN(C)C[C@@H]1OCCOCCO[C@H](CN(C)C)[C@H](CN(C)C)OCCOCCO[C@@H]1CN(C)C	104229299	JUQIWQGTHFBLNJ-NVPYSNMXSA-N	492.702	-0.180	0	40	JBAB	
CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)N2CCN(C)CC2)NC(=O)c2ccccc2OCCNC1=O	643562606	VATGDCGXOFMXQX-PXNSSMCTSA-N	459.547	-0.402	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)cc1OC	9577112	YMJJALFWADHZOL-QGZVFWFLSA-N	458.537	-0.765	0	40	JBAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	21936901	YPAHBPUBFGLRHM-HOTGVXAUSA-N	499.615	-0.017	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NC[C@H](c2ccco2)N2CCOCC2)cc1	22769438	ZPUADVCVQZCBNF-QGZVFWFLSA-N	450.517	-0.225	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)CCn3c(=O)n(C)c4ccccc43)CC2)cc1C(N)=O	8923582	IZUGFPFXNDYRCA-UHFFFAOYSA-N	474.543	-0.299	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)n(C)c1=O	9120711	XHTYGMFPKYSJBU-UHFFFAOYSA-N	454.443	-0.259	0	40	JBAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4cncn4)cc3)CC2)cc1C(N)=O	11221094	SHMQYTDKSRCQPV-UHFFFAOYSA-N	457.516	-0.090	0	40	JBAB	
Nc1nc(=O)c2nc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1	5385480	UGWUWNVTCLDEOG-ZDUSSCGKSA-N	469.414	-0.494	0	40	JBAB	biogenic,in-vitro
CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O	15722331	KEJKLBKXNJSXOW-QAETUUGQSA-N	459.588	-0.934	0	40	JBAB	
C[C@H](CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(O)COC(=O)C1	31167150	NXPCNLFQDUFGJK-UFLFEWTCSA-N	468.455	-0.913	0	40	JBAB	biogenic,in-vitro
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	575424918	CFXWPKMACSFJKC-ZIAGYGMSSA-N	466.559	-0.437	0	40	JBAB	
CS(=O)(=O)N1CCN(C(=O)C2CCNCC2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O	5413447	NOQJSLPFVCQSPL-ZWKOTPCHSA-N	471.624	-0.601	0	40	JBAB	biogenic,in-vitro
Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCCN1CCOCC1	22628531	QHVLNXXTDJMZOR-GOSISDBHSA-N	472.539	-0.564	0	40	JBAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)C1=O	37187864	JBJWRYGBPVREHF-DEOSSOPVSA-N	471.558	-0.067	0	40	JBAB	
Cc1cc(C(=O)N2CC[C@H](NC(=O)CO)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)n(C)n1	4221752	RYRKIOGQIPNWCA-KSZLIROESA-N	470.530	-0.977	0	40	JBAB	biogenic,in-vitro
CNC(=O)NC(=O)COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C	9125229	XYCRIZWILPNKFK-KRWDZBQOSA-N	484.531	-0.539	0	40	JBAB	
CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	19162914	YZKHRNPBKYCZDQ-OAQYLSRUSA-N	455.427	-0.999	0	40	JBAB	
CN1CCN(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)CC1	24697835	NNXJWABFUJVNST-UHFFFAOYSA-N	478.369	-0.592	0	40	JBAB	
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@@H](O)[C@H]1O	104850151	PAOANWZGLPPROA-FOUBCARRSA-N	499.528	-0.164	0	40	JBAB	
C[C@@]12C[C@H]3OC(=O)[C@@]4(COC(=O)c5ccccc5)[C@H]3C[C@@]14O[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O2	1570007131	HTVSRJICWNFJDT-BJLZDCNASA-N	462.451	-0.469	0	40	JBAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C2=O	9586428	JGFSBSFNDMEKLI-FIKIJFGZSA-N	463.491	-0.471	0	40	JBAB	
COCCN(C(=O)COC(=O)CCNc1ncccn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32928544	HOACTTDLAUYPNV-UHFFFAOYSA-N	497.512	-0.018	0	40	JBAB	
C#CCOc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	221530727	JXBIGWQNNSJLQK-KOXJRLGISA-N	495.540	-0.790	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc1	9157109	HNJJJJNIBFDVQT-UHFFFAOYSA-N	474.543	-0.335	0	40	JBAB	
CCN1C[C@@]2(COC)CC[C@H](O)[C@]34[C@H]5C[C@H]6[C@H](O)[C@H]5[C@](O)([C@@H](O)[C@@H]6OC)[C@H]([C@H](OC)[C@@H]23)[C@@H]14	584567083	FPECZWKKKKZPPP-KTPXEZDWSA-N	453.576	-0.527	0	40	JBAB	
N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O	5706833	BPCLDCNZBUYGOD-KBMXLJTQSA-N	462.459	-0.179	0	40	JBAB	
S=C1NCCOCCOCCOCCNC(=S)NCCOCCOCCOCCN1	8828992	NFJAHWOXOLMASB-UHFFFAOYSA-N	468.642	-0.972	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1	9489527	DJYBULGMMTVBNG-QGZVFWFLSA-N	451.505	-0.439	0	40	JBAB	
COC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1n1ccc(NC(C)=O)nc1=O	4536180	YYDFRDCXYQAHNW-IREHDKGXSA-N	498.445	-0.750	0	40	JBAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)cc1	22609855	XNPPEHYTHWMIHD-SFHVURJKSA-N	459.503	-0.707	0	40	JBAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	8745345	UOONXQRJVRHRSG-CQSZACIVSA-N	477.547	-0.735	0	40	JBAB	
CS(=O)(=O)NCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)c1ccc(-c2ccccc2)[nH]1	95951539	DMPYAWXPLVBNGA-MRXNPFEDSA-N	463.564	-0.291	0	40	JBAB	
C[C@@H]1NC(=O)C[C@@H](C(=O)N2CCCN(C)CC2)NC(=O)c2ccccc2OCCN(C)C1=O	643564449	OMLVHEBZTMYGMC-WMZOPIPTSA-N	459.547	-0.305	0	40	JBAB	
C[C@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	12990784	HCJZEJROIZTKDI-STQMWFEESA-N	457.530	-0.308	0	40	JBAB	
NCCOCCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1848349787	FEXCPYUYLOFYGF-INIZCTEOSA-N	476.486	-0.575	0	40	JBAB	
O=C(NCCN1CCOCC1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	22610788	RNVBNWFONQJNOF-INIZCTEOSA-N	460.940	-0.748	0	40	JBAB	
CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C[C@@H](O)[C@@H](O)[C@]3(C)[C@@H]3[C@]4(O)OC[C@]32[C@H]1[C@H](C)[C@@H]4O	101192645	LZKVXMYVBSNXER-HRNJLXQASA-N	496.553	-0.359	0	40	JBAB	in-man
Cc1nc2ccc(C(=O)N3C[C@H](n4cnc5c4c(=O)n(C)c(=O)n5C)[C@@](C)(O)C[C@@H](O)C3)cc2[nH]1	257329829	XLSFEJXMPLAMIQ-UYFSRDTQSA-N	481.513	-0.182	0	40	JBAB	
COc1ccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c(OC)c1	575426452	TZAHXXJJRQWXCH-QWHCGFSZSA-N	468.575	-0.427	0	40	JBAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)CN(C)CCO)CCCCOC[C@@H](O)[C@H]1O	643586654	KGTBRNTZZKRTIK-ZZLPTCMGSA-N	475.627	-0.451	0	40	JBAB	
NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=C[C@@H](NS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1	4221786	CLRSNYDYXXHFPT-YFHUEUNASA-N	465.553	-0.340	0	40	JBAB	biogenic,in-vitro
COC(CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1)OC	9600209	WCNXBJUBWPPYPF-ZDUSSCGKSA-N	480.337	-0.353	0	40	JBAB	
COc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575426605	WTAMLFDGMBYDEL-KGLIPLIRSA-N	495.601	-0.477	0	40	JBAB	
Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)ccc1F	22628578	KEDQOTLAWMAXMX-IBGZPJMESA-N	486.566	-0.174	0	40	JBAB	
Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C-](CCC(=O)O)C(=O)O)cc1)=[N+]2C=O	1560411687	SUGUSGORYAHQJC-UHFFFAOYSA-N	471.430	-0.245	0	40	JBAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	8745346	UOONXQRJVRHRSG-AWEZNQCLSA-N	477.547	-0.735	0	40	JBAB	
COC(=O)COc1ccc(C(=O)N[C@@H]2CC[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)cc1	257334271	YFFDTHDZJCWCRR-DTTOXWODSA-N	456.459	-0.184	0	40	JBAB	
Cc1c(Cl)cnn1CC(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12	2733010	RPHMAQXEFYASJZ-SMDDNHRTSA-N	484.951	-0.101	0	40	JBAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn4)[C@@H]3SC2)s1	3830408	MLYYVTUWGNIJIB-CABZTGNLSA-N	454.519	-0.636	0	40	JBAB	biogenic,investigational
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2CCSc1nnnn1-c1ccccc1	20442708	NCRIYOXIPJENJZ-UHFFFAOYSA-N	498.573	-0.694	0	40	JBAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN2CCOCC2)c1	22628562	ZUHYJQMZECBXEX-IBGZPJMESA-N	468.576	-0.395	0	40	JBAB	
COc1ncc(C(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)cn1	643585117	QHJJLOKOXGUZSI-FHWLQOOXSA-N	454.524	-0.287	0	40	JBAB	
COc1ccc(C[C@@H](N)C(=O)N(C)[C@@H]2[C@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	53188912	VZPOYHASKSFENZ-BPUAZMIESA-N	485.545	-0.452	0	40	JBAB	
O=C(O)[C@@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@@H](O)[C@@H](O)[C@@H]1O	14757112	JDOFZOKGCYYUER-VDRZXAFZSA-N	462.363	-0.152	0	40	JBAB	biogenic,in-vitro
C[C@@H](CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(O)COC(=O)C1	31167146	NXPCNLFQDUFGJK-VPAPFSFOSA-N	468.455	-0.913	0	40	JBAB	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@H](NC(=S)N2CCOCC2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	254819498	YHICQBYMVKLAMY-AVEIZBFRSA-N	476.504	-0.724	0	40	JBAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N2CCNC(=O)C2)NC(=O)c2ccccc2OCCCNC1=O	643565500	HRDVCIYPNXYLFF-MSOLQXFVSA-N	487.557	-0.437	0	40	JBAB	
CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c1=O	12817274	BWRFUKMXLVGEOS-UHFFFAOYSA-N	474.518	-0.584	0	40	JBAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	9949290	WTRVHNYIJWLYIL-AWEZNQCLSA-N	484.556	-0.045	0	40	JBAB	
COCCN1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	20567055	LBUKUGGBXQRUOG-GNTLTTKYSA-N	451.277	-0.309	0	40	JBAB	
CC[C@](C)(O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C[C@@H](O)[C@@H](O)[C@]3(C)[C@@H]3[C@]4(O)OC[C@]32[C@H]1[C@H](C)[C@@H]4O	101192653	LZKVXMYVBSNXER-DBSNFMLNSA-N	496.553	-0.359	0	40	JBAB	in-man
CC(=O)Nc1nc2c(ncn2[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1	4994935	YJIWIHRIWPSQDP-GDLHICMESA-N	451.392	-0.598	0	40	JBAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1	12080757	ZQGVYMVGWVBUGX-KRWDZBQOSA-N	472.951	-0.068	0	40	JBAB	
COc1cc([C@@H]2[C@]3(O)C[C@@H]4OC(=O)[C@](O)(C3)[C@@H](C(=O)c3ccccc3)[C@@]2(O)[C@@H]4O)oc(=O)c1	100006382	HXMNPMMYMNLSAN-FZVBRIQPSA-N	458.419	-0.482	0	40	JBAB	in-vitro
Cn1c(=O)c2c(ncn2[C@H]2CC3(CCN(C(=O)[C@H]4CCCN4)CC3)OC[C@]2(C)O)n(C)c1=O	585286321	PSSFWOJYCFLVFB-WIEQDCTASA-N	460.535	-0.741	0	40	JBAB	
CCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(S(N)(=O)=O)cc1	3407284	BINBHTLBYDSMTJ-UHFFFAOYSA-N	469.545	-0.120	0	40	JBAB	
CN(CC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)[C@@H]1CCS(=O)(=O)C1	19079902	WFRZQPZMHISUSZ-CYBMUJFWSA-N	473.602	-0.357	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)cc1	9576566	JOTVOLODMRFUKG-LJQANCHMSA-N	482.559	-0.323	0	40	JBAB	
CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCS(=O)(=O)C1	10734037	RTPFPTYLCWMIIC-OAHLLOKOSA-N	460.530	-0.490	0	40	JBAB	
C1COCCN(CCOCCOCCN2CCOCCOCCOCC2)CCOCCO1	13617836	SOTBJRWYRFPRLZ-UHFFFAOYSA-N	464.600	-0.250	0	40	JBAB	
COC(=O)C1=C(N)C(C(=O)OC)=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1cccnc1	20459053	FPXCAWNDYRNKEJ-MOVXZBDNSA-N	450.476	-0.159	0	40	JBAB	
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)O)CS[C@@H]12)c1csc(N)n1	9668551	NYAWRBMMOAIFSP-UIRDGXMPSA-N	457.446	-0.491	0	40	JBAB	
Nc1nnc2nc(C(C(=O)c3ccccc3Cl)c3nc4nnc(N)n4nc3O)c(O)nn12	16952645	GBHLWOWKHNDSEW-UHFFFAOYSA-N	454.798	-0.404	0	40	JBAB	
CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1N1C(=O)c2ccccc2C1=O	97142180	CDIJPHLYTSCSMY-ACMVSEJYSA-N	476.438	-0.061	0	40	JBAB	
Cc1nc2ccccc2n1CC(=O)N1C[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@@](C)(O)C[C@@H](O)C1	257253156	JXUHNKQHCHZHGV-SKDDIYDISA-N	495.540	-0.323	0	40	JBAB	
CCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)n(/C(=C/C(=O)OCC)C(=O)OCC)c1=O	16958835	UPHYNRRUSIKYTL-PHEQNACWSA-N	452.416	-0.056	0	40	JBAB	
C[C@H](Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)NC[C@H](O)c1cc(O)cc(O)c1	77292524	VPLCRUFRMASDFW-CMYQMATDSA-N	479.482	-0.377	0	40	JBAB	in-vitro
Nc1nc(SCCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	1529028405	MSSJGFVZLYCDOA-MJFSBKNWSA-N	483.528	-0.399	0	40	JBAB	
CN1CCC2(CCOc3cc(-c4ncnn4C)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548888809	AZPVSFSHSXOYIE-SJORKVTESA-N	490.586	-0.031	0	40	JBAB	
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	3872461	QFAADIRHLBXJJS-PTTAZLHSSA-N	474.555	-0.954	0	40	JBAB	biogenic,in-vitro
O=C(COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)N[C@H]1CCS(=O)(=O)C1	8825580	WZBJPGKKHWVGGY-JTQLQIEISA-N	456.901	-0.006	0	40	JBAB	
Cc1cn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)C[C@@H]2O)c(=O)nc1O	616413658	BEALYENGMRDLRK-ACLDMZEESA-N	482.168	-0.751	0	40	JBAB	
Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccn4)CC3)[C@H](O)[C@@H]2O)cc1	12603822	QBTDKFBGPWKSRF-JFSTXAPLSA-N	490.582	-0.104	0	40	JBAB	biogenic,in-vitro
CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@@H]1CCS(=O)(=O)C1	13009109	LMAOJTKHYNZVHV-MRXNPFEDSA-N	489.572	-0.156	0	40	JBAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)NCCCS(N)(=O)=O)CC2)cc1	40158455	ZRVQWOCQAPEHJW-UHFFFAOYSA-N	461.566	-0.224	0	40	JBAB	
NCCCC[C@H](N)C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1	643586439	CBTBCVZTJMYROG-FNAHDJPLSA-N	498.596	-0.554	0	40	JBAB	
COCCCN(C(=O)CCc1c(C)[nH]c(=O)[nH]c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8704710	ZVFRJTFFSGHEDK-UHFFFAOYSA-N	484.513	-0.146	0	40	JBAB	
CC(C)NC(=O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12811550	CJKCJKIRHNELRE-UHFFFAOYSA-N	454.549	-0.253	0	40	JBAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)CC1	13165199	KFLZJDIZAHIRRG-INIZCTEOSA-N	460.578	-0.224	0	40	JBAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1	3830407	MLYYVTUWGNIJIB-JOYOIKCWSA-N	454.519	-0.636	0	40	JBAB	biogenic,investigational
NC(=O)CC[C@@H]1NC(=O)CC[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCCNC1=O	643567507	IWFRKIWRZKIEEJ-ROUUACIJSA-N	487.557	-0.260	0	40	JBAB	
O=CN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(Br)cc2)CC1	20802869	PXLXVCZYRJNTRS-MRXNPFEDSA-N	466.336	-0.121	0	40	JBAB	
O=C(CN1CCN(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1)N1CCOCC1	23249347	AUHXLNNEDCCWGI-NRFANRHFSA-N	478.615	-0.321	0	40	JBAB	
Cc1nc2ccc(C(=O)N3C[C@@H](O)C[C@@](C)(O)[C@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)cc2[nH]1	257329828	XLSFEJXMPLAMIQ-DJKDLEHESA-N	481.513	-0.182	0	40	JBAB	
O=S1(=O)C[C@@H]2[C@H](C1)N[C@@H]1CS(=O)(=O)C[C@@H]1N2S(=O)(=O)c1ccc(Br)cc1	575420536	CMTRQGBKRNTSTN-LVEBTZEWSA-N	485.403	-0.626	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@H]2CC3(CCN(C(=O)[C@H]4CCCNC4)CC3)OC[C@]2(C)O)n(C)c1=O	585283885	CZDUDMINCSOHAI-WCJKSRRJSA-N	474.562	-0.493	0	40	JBAB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1cccnc1	9971483	HTNNEZBGMFRTGQ-HBWRTXEVSA-N	452.416	-0.106	0	40	JBAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	21936896	YPAHBPUBFGLRHM-CVEARBPZSA-N	499.615	-0.017	0	40	JBAB	
COc1cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)ccc1O	33832651	KZQCCKUDYVSOLC-YMTXFHFDSA-N	464.423	-0.008	0	40	JBAB	biogenic
CC(=O)N1CCCN(C(=O)[C@@H]2CC(=O)N[C@@H](C)C(=O)N(C)CCOc3ccccc3C(=O)N2)CC1	643564393	KUVNJRYPRYQUQP-LPHOPBHVSA-N	487.557	-0.389	0	40	JBAB	
CN1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](NS(C)(=O)=O)[C@@H](CNC(=O)[C@@H]2C1)O3	253405023	RQNZTOMZHNYTCK-ZNWBIBPKSA-N	480.587	-0.193	0	40	JBAB	
COC(=O)C1=C(N)n2c(s/c(=C/c3ccncc3)c2=O)=C(C(=O)OC)[C@H]1c1ccncc1	13635637	HPEWXRKZLNAQBT-GOFCXVBSSA-N	450.476	-0.050	0	40	JBAB	
C[C@@]1(c2ccc(S(C)(=O)=O)cc2)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O	95949551	XNIHIXNYZKVACB-NRFANRHFSA-N	472.527	-0.004	0	40	JBAB	
CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	169687156	RNPLSXLZRGPQCU-GTIWYNTRSA-N	478.885	-0.815	0	40	JBAB	in-vitro
Cn1cc(CNC(=O)c2c(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)cnn2C)cn1	2806288	PCOKPTDDLOTWLZ-OAHLLOKOSA-N	489.562	-0.144	0	40	JBAB	
Cc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1	4221884	CNMMITYKYLSNIE-MAEPKYQWSA-N	486.525	-0.350	0	40	JBAB	biogenic,in-vitro
CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	8826083	KUFHKXSZIFLQIR-UHFFFAOYSA-N	476.877	-0.273	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@H]2CC3(CCN(C(=O)[C@@H]4CCCCN4)CC3)OC[C@]2(C)O)n(C)c1=O	585286931	XZMFLFFTXUFBHS-WCJKSRRJSA-N	474.562	-0.351	0	40	JBAB	
CCOC(=O)N1CCN(C(=O)CSc2nc(CC)nc3c2c(=O)n(C)c(=O)n3C)CC1	11758062	WROPHUCBNQEVDU-UHFFFAOYSA-N	450.521	-0.018	0	40	JBAB	
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C	15721440	XSYKVGBBBLUSAQ-WSMBLCCSSA-N	470.523	-0.835	0	40	JBAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1	224241056	NVMZJGVGQYGISD-OAHLLOKOSA-N	462.594	-0.050	0	40	JBAB	
COc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575426607	WTAMLFDGMBYDEL-ZIAGYGMSSA-N	495.601	-0.477	0	40	JBAB	
COc1ccccc1CC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)CSC)[C@@H]3C(=O)N2C1	3839394	CUOHLWKBQWOHGR-MFCZKXCZSA-N	460.556	-0.214	0	40	JBAB	biogenic,in-vitro
CCN(C(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12855781	NTOWRLOKLLFHDN-UHFFFAOYSA-N	463.454	-0.231	0	40	JBAB	
Nc1nc2c(c(=O)[nH]1)[N+]1=CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@@H]1CN2	4228269	MEANFMOQMXYMCT-STQMWFEESA-O	456.439	-0.614	0	40	JBAB	in-vitro,metabolite
C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222896577	ZAILJXQSEYKXRC-MRXNPFEDSA-N	458.556	-0.117	0	40	JBAB	
CC(C)[C@H]1NC(=O)C[C@@H](C(=O)N2CCC(O)CC2)NC(=O)c2ccccc2OCCNC1=O	643567426	XDZYKEFIFWTFCA-FXAWDEMLSA-N	460.531	-0.192	0	40	JBAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1	12164546	VEKGRTJYRORJDY-UHFFFAOYSA-N	496.615	-0.001	0	40	JBAB	
CC1(C)O[C@@H]2[C@@H]3OC[C@@H](O3)[C@H](OC[C@@H](N)CO[C@H]3[C@@H]4OC(C)(C)O[C@H]4[C@H]4OC[C@H]3O4)[C@H]2O1	306121597	IUJWYZAQTWUKJU-GAPVOPIXSA-N	459.492	-0.366	0	40	JBAB	in-vitro
C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OCCCNC1=O	643566890	ZYEZQTYKBZPGQH-SYNHAJSKSA-N	477.562	-0.993	0	40	JBAB	
CCCn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O	9461434	CHYSMZXYQJOWAI-UHFFFAOYSA-N	480.499	-0.411	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(=O)n(C)c1=O	18154998	QIFDOWXURBBEIJ-KBPBESRZSA-N	460.487	-0.148	0	40	JBAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1	63291146	QFXFFPSSRMRZBF-CWFSZBLJSA-N	470.526	-0.217	0	40	JBAB	
O=C(NC[C@]1(O)CN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)C[C@H]1O)c1ccccn1	257274679	NMBSKFRCKGFDIM-QPPBQGQZSA-N	470.526	-0.343	0	40	JBAB	
CCOc1cc(CN2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)ccc1OCCN1CCOCC1	585271391	FMJWLLNPNJIQHH-FGZHOGPDSA-N	487.619	-0.357	0	40	JBAB	
C[C@@]1(O)C[C@H](O)CN(C(=O)c2cccc(OCCCN)c2)C[C@H]1n1cnc2c(N)nc(N)nc21	257230483	GCNMLUXXZHMGOP-GZWGPKMKSA-N	470.534	-0.083	0	40	JBAB	
Cn1c(=O)c2c(ncn2[C@@H]2COC3(CCN(C(=O)CCCCN)CC3)C[C@@]2(C)O)n(C)c1=O	585285427	JREVNNPIUBCYTC-QVKFZJNVSA-N	462.551	-0.364	0	40	JBAB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	12677628	GFCCOGYGRVFVFL-DOMZBBRYSA-N	466.516	-0.216	0	40	JBAB	
O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	14068392	XFJIIXCXZSXGBG-WBVHZDCISA-N	466.585	-0.069	0	40	JBAB	
O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12	31166757	YLWQTYZKYGNKPI-HMGRVEAOSA-N	464.379	-0.539	0	40	JBAB	biogenic,in-vitro
CN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCS(=O)(=O)C1	10932301	RPFGODLTAJHBCE-CQSZACIVSA-N	478.520	-0.351	0	40	JBAB	
COCCN(C(=O)COC(=O)C1=COCCO1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12850551	LOVTWMXZMGOIPE-UHFFFAOYSA-N	460.443	-0.422	0	40	JBAB	
CC(=O)OC[C@H]1O[C@](COC(C)=O)(n2cnc3c(N)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4707773	RZNJNEURDWEJOC-UEABVUSTSA-N	465.419	-0.550	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O	96675085	CQLRUIIRRZYHHS-LDZBLPKXSA-N	478.406	-0.236	0	40	JBAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCCN2CCOCC2)cc1	260726628	ZGHXTVURBDGOIN-QGZVFWFLSA-N	470.592	-0.248	0	40	JBAB	
CCN1CCN(CCC(=O)NC[C@H]2OC[C@@H](n3cc(C)c(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)CC1	2037977914	XJZJTLUIGXPVNT-IZBJGVDFSA-N	479.578	-0.139	0	40	JBAB	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](c4c(O)n(C)c(=O)n(C)c4=O)N(C[C@@H]2O)[C@H]3C1)OCO5	35361875	WUGZVVSUKLMSKB-DRMCAJHRSA-N	455.467	-0.121	0	40	JBAB	biogenic
COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NS(=O)(=O)c3cccs3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1	4221801	ZVBGJAFJSFPPJI-SFNKJDCFSA-N	495.579	-0.332	0	40	JBAB	biogenic,in-vitro
Cc1oc2cc3oc(=O)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(C)c3cc2c1C	12897168	UVHQBIYYQYRBOI-FHQLIMNDSA-N	463.483	-0.099	0	40	JBAB	biogenic
Cc1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1S(=O)(=O)N1CCOCC1	23990020	RZUUOJLDOIQBKK-SFHVURJKSA-N	471.601	-0.039	0	40	JBAB	
COc1cc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)ccc1OCC(=O)N1CCOCC1	62282003	NJXYJTXVZZGEOD-SFHVURJKSA-N	481.571	-0.122	0	40	JBAB	
Cc1noc(C)c1C(=O)N1C[C@@H]2C[C@H](NS(C)(=O)=O)CN2C(=O)[C@@H]1CNC(=O)C1CC1	2332242144	KIFZTPRJZCKTFQ-KKUMJFAQSA-N	453.521	-0.839	0	40	JBAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	9635307	JLUAZDFHLJKZGH-UHFFFAOYSA-N	490.542	-0.635	0	40	JBAB	
COCCN(C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)[C@@H]1CCS(=O)(=O)C1	14164431	FDZBSEIJUAZRCN-JLTOFOAXSA-N	451.501	-0.122	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](Nc2ncnc3[nH]cnc23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4901361	LQANAMNEFHQXNZ-OMZPWVPCSA-N	465.419	-0.152	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@@H](NC(=S)N2CCOCC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	35182972	YHICQBYMVKLAMY-KFGODFMUSA-N	476.504	-0.724	0	40	JBAB	
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=S)n1	218579342	WJUFDWJKJXOYSB-CCXZUQQUSA-N	499.224	-0.843	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@H](n2ncc(=O)n(Cc3ccccc3)c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13138578	QCGYEFHYQACXPY-RNQOJCNYSA-N	461.427	-0.223	0	40	JBAB	biogenic
CCN(CC)S(=O)(=O)N1CCN(C(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)CC1	21489387	NPTIAJQOEVRTBU-UHFFFAOYSA-N	470.596	-0.422	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	22628415	QGASQEOLUMKAIH-GOSISDBHSA-N	472.539	-0.483	0	40	JBAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CC1	23004353	SWTOLIIOORKHNA-UHFFFAOYSA-N	479.563	-0.175	0	40	JBAB	
CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N2CCN(C)CC2)NC(=O)c2ccccc2OCCNC1=O	643562584	SFQMWRZLAZUOJH-MOPGFXCFSA-N	473.574	-0.011	0	40	JBAB	
COc1ccc(OC[C@@H](O)Cn2c(NCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	23115163	FDVXSTUYDKDAMC-INIZCTEOSA-N	488.545	-0.374	0	40	JBAB	
COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN	104530301	UDWPSSHTWDKAFX-UHFFFAOYSA-N	455.545	-0.359	0	40	JBAB	
COc1cc([C@@H]2[C@]3(O)C[C@H]4OC(=O)[C@](O)(C3)[C@@H](C(=O)c3ccccc3)[C@@]2(O)[C@@H]4O)oc(=O)c1	100006380	HXMNPMMYMNLSAN-RQXLHQBNSA-N	458.419	-0.482	0	40	JBAB	in-vitro
CC(=O)N1CCN(C(=O)[C@@H](N)CCC(=O)O)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643551611	ZYTLPIIPPICTIG-GPQLQYNLSA-N	489.610	-0.181	0	40	JBAB	
CC(=O)N1CCN(C(=O)c2ccc(OCCN(C)C)cc2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586478	GSXDEAIIWQOPIV-YTFSRNRJSA-N	481.590	-0.189	0	40	JBAB	
COc1cc([C@H](c2n(CCO)c(C)c(C)[n+]2[O-])C2C(=O)NC(=O)NC2=O)cc(OC)c1OC	524732954	FSQDPOWFMCIOBB-HNNXBMFYSA-N	462.459	-0.129	0	40	JBAB	
CS(=O)(=O)NC[C@]1(O)CCN(Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O	585270384	IPLSQJHYPIMVOQ-TZIWHRDSSA-N	455.577	-0.075	0	40	JBAB	
Cn1c(=O)c(C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c(N)n(Cc2ccccc2)c1=O	9388659	UWONYLPVJSLUMV-UHFFFAOYSA-N	457.443	-0.766	0	40	JBAB	
NC(=O)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)CC1	31772837	WZZCZEUDBICPRY-OAHLLOKOSA-N	450.560	-0.467	0	40	JBAB	
CN(C)C(=O)CN1[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@H]2OCCS1(=O)=O	1534645798	FXLJVEVIDUIIOL-CABCVRRESA-N	451.954	-0.168	0	40	JBAB	
Cc1noc(C)c1NC(=O)N1C[C@@H]2C[C@H](NS(C)(=O)=O)CN2C(=O)[C@@H]1CNC(=O)C1CC1	2332242205	ROGRNWIWQVLHIT-KKUMJFAQSA-N	468.536	-0.448	0	40	JBAB	
COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCNC[C@H]3C(=O)NC[C@H]1O2	253403439	PWPVGPNBHNQGNL-ZNWBIBPKSA-N	460.531	-0.322	0	40	JBAB	
CCN(CC)CCS(=O)(=O)CCC(=O)NCNC(=O)CCS(=O)(=O)CCN(CC)CC	4064087	JFCBTPJUHPOKPO-UHFFFAOYSA-N	484.685	-0.530	0	40	JBAB	
COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)N(CC(=O)OC)c3ccccc32)C(C(=O)OC)=C(N)O1	9427526	NDJIOCIIEBAOGS-QFIPXVFZSA-N	474.422	-0.192	0	40	JBAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CN2CCN(C(=O)N3CCOCC3)CC2)c(=O)[nH]c1=O	14201927	IXJVSEJKCGGKGA-UHFFFAOYSA-N	493.609	-0.022	0	40	JBAB	
CCN(CC)C(=O)/C(C#N)=C/c1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)c(O)c([N+](=O)[O-])c1	102206690	QFIJKZUWSRMQEH-HOSFDELMSA-N	481.414	-0.653	0	40	JBAB	
COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)c3cccnc3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1	3840123	WLFIGUYIARBIRT-IYWMVGAKSA-N	454.483	-0.547	0	40	JBAB	biogenic,in-vitro
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1OC(=O)c1cccnc1	9971481	HTNNEZBGMFRTGQ-ILRSOXBSSA-N	452.416	-0.106	0	40	JBAB	
COCCN(CCOC)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	22063502	CDIYIFWGBGRUKW-UHFFFAOYSA-N	457.549	-0.115	0	40	JBAB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	575426200	OHWHYVPLCMNLMD-VXGBXAGGSA-N	486.977	-0.092	0	40	JBAB	
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1	12520610	YXJFAAXQERYIQM-UHFFFAOYSA-N	463.516	-0.038	0	40	JBAB	
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NC(=O)N[C@H]1CCS(=O)(=O)C1	35335114	KANXBIWNUAAVBR-LBPRGKRZSA-N	450.564	-0.933	0	40	JBAB	
CN(C(=O)CC[C@]1(c2ccc(F)cc2)NC(=O)NC1=O)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O	2037880146	IPVKPOCGWLCUTL-CASVQKDBSA-N	461.494	-0.577	0	40	JBAB	
O=C(O)CCC(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3cccc(N4CCOCC4)c3)CO[C@H]12	4147911	YNKZYUYLBQLGSA-XAMWDVODSA-N	474.474	-0.010	0	40	JBAB	biogenic,in-vitro
O=c1nc[nH]c2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1	25758721	UFJPAQSLHAGEBL-VQVTYTSYSA-N	492.167	-0.889	0	40	JBAB	biogenic
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O	29563822	PAOANWZGLPPROA-SUWCGCSTSA-N	499.528	-0.164	0	40	JBAB	in-vivo
COc1ccc([C@H]2COc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3[C@H]2O)c(O)c1OC	584908955	JTRBZHFVAAWBNR-FEYMEAHQSA-N	480.466	-0.202	0	40	JBAB	biogenic,in-vitro
Cn1c(=O)c2c(ncn2[C@H]2CC3(CCN(C(=O)[C@@H]4CCCNC4)CC3)OC[C@]2(C)O)n(C)c1=O	585283876	CZDUDMINCSOHAI-VVBPWWLESA-N	474.562	-0.493	0	40	JBAB	
CCOCCNC(=O)[C@@H]1CCC(=O)N[C@@H](CO)C(=O)N(C)CCOc2ccccc2C(=O)N1	643569420	URXVKSVRGHKCJF-IRXDYDNUSA-N	464.519	-0.954	0	40	JBAB	
COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O	35270872	ULPUBSPPYRXUOZ-PILAGYSTSA-N	450.400	-0.394	0	40	JBAB	biogenic,in-vitro
Nc1nc(N)c2nc3c(nc2n1)C(=O)N(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C3	17025308	HZYYBORWWBCZHQ-JTQLQIEISA-N	466.414	-0.208	0	40	JBAB	
Cn1c(=O)c2c(ncn2CCOC(=O)[C@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)n(C)c1=O	108758016	KOJIWTRYNSCCFV-GDBMZVCRSA-N	473.461	-0.680	0	40	JBAB	
CC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c(N)ncnc31)CO2	585286519	UAUKZMJTMTXDSE-PDSXEYIOSA-N	489.533	-0.148	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCN2CCCC2=O)cc1OC	9600415	SHJRNMLKWGBOLL-LJQANCHMSA-N	498.558	-0.704	0	40	JBAB	
COCC(=O)N[C@H]1CCN(C(=O)COC)[C@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C1	4151666	PFKWDEXTYRZWFC-IPELMVKDSA-N	473.530	-0.551	0	40	JBAB	biogenic,in-vitro
C[C@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	24893719	OZOFKNRZAVTBAL-MRXNPFEDSA-N	486.616	-0.319	0	40	JBAB	
C[C@]1(O)COC2(CCN(C(=O)[C@H](N)CCCCN)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21	257239382	HPBISWUDMLDUQD-CKNLXJGOSA-N	461.571	-0.479	0	40	JBAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F	9600454	HRQRMXCUUQYRDB-KRWDZBQOSA-N	474.486	-0.443	0	40	JBAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)o1	40151552	BPCKBZYWASWYMN-UHFFFAOYSA-N	457.490	-0.436	0	40	JBAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(C)[C@H]1CCS(=O)(=O)C1	11906118	SNYAKHACCUTWPV-LBPRGKRZSA-N	452.532	-0.431	0	40	JBAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1	13110195	MMIYIXNBZGBWML-IAGOWNOFSA-N	463.512	-0.123	0	40	JBAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	14067067	SUNRWJKEQSAGEO-JKSUJKDBSA-N	487.600	-0.154	0	40	JBAB	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)[C@@H](C)C2)C[C@@H](C)O1	14230797	DYENZLVAOUHXKF-ZOFXXKQRSA-N	454.615	-0.300	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN2CCOCC2)cc1C	22628506	RMXCZJQKBFVMBK-LJQANCHMSA-N	484.575	-0.695	0	40	JBAB	
COCCN(C(=O)CN1CCN(C(=O)c2ccco2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	35436322	IUTFKRZIPITPIO-UHFFFAOYSA-N	476.534	-0.195	0	40	JBAB	
O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1	62613214	UFJPAQSLHAGEBL-DSYKOEDSSA-N	492.167	-0.889	0	40	JBAB	
O=C(COc1ccc(Br)cc1)Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	253498018	FALUJJDDAGSLKQ-KEAXFYSCSA-N	496.274	-0.077	0	40	JBAB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4403670	ASAUKXQBVMBWRJ-KZYORJDKSA-N	490.414	-0.867	0	40	JBAB	
NC(=O)[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12913407	IUXZXNGKFPDAHG-INIZCTEOSA-N	452.533	-0.370	0	40	JBAB	
COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)c1	22609823	OJLNKKNSOAJUPE-IBGZPJMESA-N	497.556	-0.028	0	40	JBAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	23989542	SUNRWJKEQSAGEO-HOTGVXAUSA-N	487.600	-0.154	0	40	JBAB	
CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	101843566	RNPLSXLZRGPQCU-PZLWQPTHSA-N	478.885	-0.815	0	40	JBAB	
C[C@]12C[C@H]3OC(=O)[C@@]4(COC(=O)c5ccccc5)[C@H]3C[C@@]14O[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O2	1570007136	HTVSRJICWNFJDT-GFYUBCFESA-N	462.451	-0.469	0	40	JBAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NCc2ccc(CS(N)(=O)=O)cc2)c1	9951215	CGDXISUNMYNKOK-UHFFFAOYSA-N	468.557	-0.228	0	40	JBAB	
O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N1CCN(CC(=O)N2CCCC2)CC1	35307429	SWKGRPAJOUIUIX-OAHLLOKOSA-N	471.605	-0.095	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccncc2)cc1OC	9489744	KLJWVTJTAODBJT-SFHVURJKSA-N	464.500	-0.122	0	40	JBAB	
C[C@]1(O)CC2(CCN(C(=O)CC[C@@H](N)C(=O)O)CC2)OC[C@@H]1n1cnc2c(N)nc(N)nc21	257286689	PMOQYHVSUNXBID-UFYHVXEKSA-N	462.511	-0.744	0	40	JBAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)n(C)c(=O)n3C)c2)CC1	11386656	PQJQSPWMRZJMIT-UHFFFAOYSA-N	464.500	-0.706	0	40	JBAB	
Cn1c(=O)n(CC(=O)NC[C@H]2CCCO2)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21	23108478	GUQTULYABZLEKX-MRXNPFEDSA-N	470.530	-0.551	0	40	JBAB	
CNC(=O)[C@@H]1CN(CC2(O)CCN(c3cccc(OC)c3)CC2)CCN(S(C)(=O)=O)C1	585284594	UAMPOEJEZKDSAK-QGZVFWFLSA-N	454.593	-0.034	0	40	JBAB	
O=S1(=O)C[C@H](O)[C@@H](N(CCNS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1	575424087	RXLJSECWSPMJJD-ROUUACIJSA-N	474.582	-0.186	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1	22628448	FZXZSVVNFZINBT-SFHVURJKSA-N	454.549	-0.622	0	40	JBAB	
O=C1C[C@@H](C(=O)N2CCC[C@@H]2CO)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2cnc[nH]2)N1	643568532	GUNOHFKQPNPWMV-NEWSRXKRSA-N	498.540	-0.882	0	40	JBAB	
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O	8898927	PJEOYPXDYOQLNA-SECBINFHSA-N	454.534	-0.466	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O	9403258	KDLFQARVXWZANL-UHFFFAOYSA-N	452.445	-0.812	0	40	JBAB	
CCOCCNC(=O)[C@@H]1CCC(=O)N[C@@H](CO)C(=O)NCCCOc2ccccc2C(=O)N1	643567817	XXKUWLUFJWZQHM-IRXDYDNUSA-N	464.519	-0.906	0	40	JBAB	
C[C@@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O	2037879595	GIMSMWBPMINIGG-MWRCMHLZSA-N	458.899	-0.620	0	40	JBAB	
Cc1oc2cc3oc(=O)c(CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)c3cc2c1C	8764566	UVHQBIYYQYRBOI-XWOARTFESA-N	463.483	-0.099	0	40	JBAB	
CCN(C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]1CCS(=O)(=O)C1	13009111	LMAOJTKHYNZVHV-INIZCTEOSA-N	489.572	-0.156	0	40	JBAB	
COc1c2c(cc3oc(CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(=O)c13)O[C@@H](C(C)(C)O)C2	256080415	XIUVHOSBSDYXRG-JBHGGXTISA-N	468.455	-0.808	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccccc4)C3)o2)n(C)c1=O	62022966	DHVNZPNTFFWLAG-GFCCVEGCSA-N	464.442	-0.024	0	40	JBAB	
COCC(=O)NC[C@]1(O)CN(Cc2ccc(OCCN3CCOCC3)c(OC)c2)C[C@H]1O	257232439	GKVBASRNWMQCCP-IRLDBZIGSA-N	453.536	-0.924	0	40	JBAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	224489928	UURLWCLRKQMQBO-MRXNPFEDSA-N	475.589	-0.126	0	40	JBAB	
Cn1c(=O)c2ncn([C@@H]3CN(C(=O)CCCN4Cc5ccccc5C4)C[C@H]3O)c2n(C)c1=O	257295652	QZHPOHQYDMKZAK-QZTJIDSGSA-N	452.515	-0.026	0	40	JBAB	
O=S1(=O)C[C@@H](O)[C@@H](N(CCNS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1	575424088	RXLJSECWSPMJJD-ZWKOTPCHSA-N	474.582	-0.186	0	40	JBAB	
COc1c2c(c(S(=O)(=O)N3CCN(CC(=O)N4CCOCC4)CC3)c3c1OCO3)CCN(C)C2	40309487	ZPSLYKIGPJRARY-UHFFFAOYSA-N	496.586	-0.423	0	40	JBAB	biogenic
CCOC(=O)C1=C(COC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](C)O)NC(=O)N[C@@H]1C	14014264	QCEGREPWOLZGSP-OHUAYANFSA-N	473.479	-0.085	0	40	JBAB	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)n1cnc2c1c(=O)n(C)c(=O)n2C	12627645	IRTULQCIDOKACU-ZDUSSCGKSA-N	476.515	-0.346	0	40	JBAB	
O=C(NCCN1CCOCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	22610911	QGSLWVKEZBKMRP-KRWDZBQOSA-N	458.512	-0.873	0	40	JBAB	
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	27562821	FALUJJDDAGSLKQ-ADTUEAJISA-N	496.274	-0.489	0	40	JBAB	
O=C(COc1ccc(Br)cc1)Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	35059795	FALUJJDDAGSLKQ-NBCLGQJJSA-N	496.274	-0.489	0	40	JBAB	
CC(C)(N)C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1	643586496	IFPVISBHIZWCJE-IPMKNSEASA-N	455.527	-0.273	0	40	JBAB	
CC(C)[C@]1(O)[C@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@@]4(O)O[C@]5([C@H](O)[C@H](C)CC[C@]35O)[C@]2(O)[C@]41C	100136832	JJSYXNQGLHBRRK-WEALEFJRSA-N	493.553	-0.188	0	40	JBAB	in-vitro
CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@H]1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2O	100393357	BMZNJVXOLCBDPZ-UDZBKKDISA-N	453.576	-0.383	0	40	JBAB	biogenic,in-vitro
COc1cc(CN2CC[C@@](O)(CNC(=O)c3c[nH]cn3)[C@H](O)C2)ccc1OCCN1CCOCC1	257311423	UJJNSBUSPZIJHL-ISKFKSNPSA-N	489.573	-0.143	0	40	JBAB	
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(O)C[C@H](NC(=O)NC2CCCCC2)[C@@H](O)[C@H](O)C1	3840192	JFJNWEZLNXUDGW-INSLWABXSA-N	462.547	-0.554	0	40	JBAB	biogenic,in-vitro
Cn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)ccc1=O	9511967	GRNJSRZOLVJDDU-UHFFFAOYSA-N	463.516	-0.110	0	40	JBAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)N1CCN(C(=O)[C@@H]3COc4ccccc4O3)CC1)C(=O)N2	13628295	KILJXDNDQUBGAB-CJNGLKHVSA-N	483.481	-0.979	0	40	JBAB	
COc1cc(-c2[nH]c3c(c2-c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c(=O)n3C)ccc1O	13731226	JBIZJPYTSMHIOJ-UHFFFAOYSA-N	454.443	-0.407	0	40	JBAB	
O=C(CN1CCN(CC(=O)NC2CC2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	22803854	FRJVGFGSZOZOTP-UHFFFAOYSA-N	465.576	-0.458	0	40	JBAB	
O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	31303693	DLRBUSKLORMEEK-HNNXBMFYSA-N	486.547	-0.176	0	40	JBAB	
O=C1C[C@@H](n2nnn(CCn3nnn([C@H]4CC(=O)[C@@H]5OC[C@H]4O5)c3=S)c2=S)[C@H]2CO[C@H]1O2	105899132	TVNXNJLMGVNNBY-SBHZQBLSSA-N	482.504	-0.857	0	40	JBAB	
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC(=O)O	9330944	UIFCMNRIWMDBJS-ROUUACIJSA-N	495.492	-0.575	0	40	JBAB	biogenic
CSc1nc(N2CCCC2)c2cnn(CCNC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2n1	36660487	FSMRYLQUPGYWGF-UHFFFAOYSA-N	498.573	-0.288	0	40	JBAB	
C[C@]1(c2ccc(S(C)(=O)=O)cc2)NC(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C1=O	95949552	XNIHIXNYZKVACB-OAQYLSRUSA-N	472.527	-0.004	0	40	JBAB	
O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(=O)[nH]n4)CC3)c(Cl)cc2N1	12757656	QSOUDEGCJVGXET-UHFFFAOYSA-N	453.864	-0.099	0	40	JBAB	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)OC2	102207644	VCDAVVIRONUCLX-VIPVDJGISA-N	482.482	-0.008	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCn2ccnc2)cc1OC	9518934	VLQXXBOPBBUUNK-IBGZPJMESA-N	495.558	-0.040	0	40	JBAB	
C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	16587002	OMEMZVIYIIKUPY-GFCCVEGCSA-N	453.496	-0.617	0	40	JBAB	
O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N1CCN(CC(=O)N2CCCC2)CC1	35307425	SWKGRPAJOUIUIX-HNNXBMFYSA-N	471.605	-0.095	0	40	JBAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C(=O)N2	101544992	JUXGCSTWQOOPAL-AWEZNQCLSA-N	455.471	-0.417	0	40	JBAB	
CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)NC(CO)CO)NC(=O)c2ccccc2OCCNC1=O	643564677	AAUYDSHOMNDPJI-ZWKOTPCHSA-N	478.546	-0.926	0	40	JBAB	
C[C@@H](Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1)NC[C@H](O)c1cc(O)cc(O)c1	77292523	VPLCRUFRMASDFW-OSRVNYTFSA-N	479.482	-0.377	0	40	JBAB	in-vitro
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(N[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575424913	CFXWPKMACSFJKC-KBPBESRZSA-N	466.559	-0.437	0	40	JBAB	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	43465438	CQLRUIIRRZYHHS-CQDSFZKYSA-N	478.406	-0.236	0	40	JBAB	biogenic,in-vitro
CSCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@](C)(O)CO2	585286215	OSBFRVMDOCPCBA-GXZWQRSESA-N	494.618	-0.412	0	40	JBAB	
CCOC(=O)C1=C(COC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](C)O)NC(=O)N[C@@H]1C	14014261	QCEGREPWOLZGSP-GDLVEWKHSA-N	473.479	-0.085	0	40	JBAB	
COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1	22609682	MJDHWJJWZGFUBO-SFHVURJKSA-N	467.530	-0.037	0	40	JBAB	
O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1	22628452	FZXZSVVNFZINBT-GOSISDBHSA-N	454.549	-0.622	0	40	JBAB	
CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)n(Cc3ccccc3)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	12649672	QCGYEFHYQACXPY-VBSBHUPXSA-N	461.427	-0.223	0	40	JBAB	biogenic
O=C(O)[C@@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O	14757114	JDOFZOKGCYYUER-WXRGLTTHSA-N	462.363	-0.152	0	40	JBAB	biogenic,in-vitro
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)cc1	37227771	CQSGZIUVDDJYSS-UHFFFAOYSA-N	493.542	-0.968	0	40	JBAB	
CCOC(=O)CCOCC(COCCC(=O)OCC)(COCCC(=O)OCC)NC(=O)CN	575628233	KCABNSXGKFYHBU-UHFFFAOYSA-N	478.539	-0.291	0	40	JBAB	
NC(=O)CC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(C(=O)C2CC2)CC1	9076739	BQLNTYYEUFHVLZ-MRXNPFEDSA-N	480.543	-0.549	0	40	JBAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F	9577359	QMLJPKAWXZFKSY-GOSISDBHSA-N	488.513	-0.053	0	40	JBAB	
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC	11906128	MCWDVGACBSABGC-CYBMUJFWSA-N	466.559	-0.041	0	40	JBAB	
Nc1ncc2ncn([C@@H]3C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O3)c2n1	111485802	RFFKLCXZSWDRJT-FXQIFTODSA-N	491.183	-0.600	0	40	JBAB	
COc1cccc(NC(=O)N2CCN(S(C)(=O)=O)[C@H](C(=O)N[C@H]3CCCNC3=O)C2)c1	15709562	CMZJNFOTJUOUSX-HOTGVXAUSA-N	453.521	-0.432	0	40	JBAB	biogenic,in-vitro
CC(C)C[C@@H]1NC(=O)C[C@@H](C(=O)N2CC(O)C2)NC(=O)c2ccccc2OCCN(C)C1=O	643582641	RDSFDPASXWOWEF-ROUUACIJSA-N	460.531	-0.240	0	40	JBAB	
Cn1c(=O)c2[nH]c(N3CCN(CC(=O)NCc4c[nH]c5ccccc45)CC3)nc2n(C)c1=O	71405511	SJSRXASZBBMKAB-UHFFFAOYSA-N	450.503	-0.120	0	40	JBAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)cc1	22609859	XNPPEHYTHWMIHD-GOSISDBHSA-N	459.503	-0.707	0	40	JBAB	
O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	22797867	NQTGTRNEWWAPKH-SFHVURJKSA-N	486.616	-0.549	0	40	JBAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCC2CC2)CC(=O)N[C@@H](CCC(N)=O)C1=O	643568106	KHRBILVUBUJSOH-IRXDYDNUSA-N	473.530	-0.698	0	40	JBAB	
C[C@@H](NC(=O)C1=C[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H](O)C1)C(N)=O	3840042	ZKAOXGUTATZKDL-HKSFMPNISA-N	451.423	-0.606	0	40	JBAB	biogenic,in-vitro
CCCN(C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@H]1CCS(=O)(=O)C1	12745932	POMIWOXHCMLJBM-OXJNMPFZSA-N	475.531	-0.145	0	40	JBAB	
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	71404892	QFAADIRHLBXJJS-WLGNDBIMSA-N	474.555	-0.954	0	40	JBAB	
O=C(NCc1ccccn1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9489729	LBNXSZRARHUNTF-GOSISDBHSA-N	462.484	-0.368	0	40	JBAB	
COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1OC(C)=O	35270875	ULPUBSPPYRXUOZ-RNJTYBCJSA-N	450.400	-0.394	0	40	JBAB	biogenic,in-vitro
CCN1C[C@]2(COC)CC[C@@H](O)[C@]34[C@H]2[C@H](OC)[C@H]([C@@H]13)[C@]1(O)[C@H](O)[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@@H]2O	1529054310	FPECZWKKKKZPPP-HQSYSKDTSA-N	453.576	-0.527	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCN2CCOCC2)cc1C	22610759	BHOTUBWBOLQUSM-IBGZPJMESA-N	484.575	-0.695	0	40	JBAB	
COCCn1cnc2cc(C(=O)N3C[C@H](O)[C@@H](n4cnc5c(=O)n(C)c(=O)n(C)c54)C3)ccc21	257238311	HKKLQBYSSJQSGL-IRXDYDNUSA-N	467.486	-0.512	0	40	JBAB	
O=C(NCCCN1CCCC1=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	9577098	UVJSJXPYHGPVRC-GOSISDBHSA-N	470.523	-0.192	0	40	JBAB	
COc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1	22023854	RVLHSQRNYWIKBK-OAHLLOKOSA-N	452.533	-0.121	0	40	JBAB	
O=S1(=O)C[C@@H](N(CCNS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[C@@H](O)C1	575424084	RXLJSECWSPMJJD-MSOLQXFVSA-N	474.582	-0.186	0	40	JBAB	
CC(=O)N[C@@H](CCCCN)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(F)c(O)nc1=O)CO2	257317061	VIEMSCSXDYIMTG-FIKGOQFSSA-N	483.541	-0.205	0	40	JBAB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)OC(C)=O	4204391	VDDHMTHDOZEEHK-AKHDSKFASA-N	492.430	-0.271	0	40	JBAB	
C[C@]1(O)C[C@@H](O)CN(C(=O)c2cccc(OCCN)c2)C[C@@H]1n1cnc2c(N)nc(N)nc21	257324265	WNWZPCQPXJXNCD-CGSMKXTHSA-N	456.507	-0.473	0	40	JBAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1	16037030	QFXFFPSSRMRZBF-YSSFQJQWSA-N	470.526	-0.217	0	40	JBAB	biogenic
C[C@H](NC(=O)c1cccs1)C(=O)N1CCN(CCNS(=O)(=O)N2CCOCC2)CC1	58210204	GAFFIHKNIXGZNP-HNNXBMFYSA-N	459.594	-0.823	0	40	JBAB	
N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)O	5706836	BPCLDCNZBUYGOD-FVQBIDKESA-N	462.459	-0.179	0	40	JBAB	
CSc1nc(N)c2ncn([C@@H]3[C@@H](O)[C@@H](O)[C@@]4(CO[P@@](=O)(O)OP(=O)(O)O)C[C@@H]34)c2n1	66032803	WJDVSMBTIILRAJ-GPWDXTBVSA-N	483.336	-0.361	0	40	JBAB	
O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCN2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586527	MNZQJYSYRNGVMC-UWHLTILDSA-N	467.538	-0.258	0	40	JBAB	
C[C@]1(NC(=O)CN2C(=O)N[C@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)CCS(=O)(=O)C1	95949555	SDBMOXZJEYYCRX-ZWKOTPCHSA-N	457.530	-0.450	0	40	JBAB	
COc1ccc2occ([C@H](c3n(CCO)c(C)c(C)[n+]3[O-])C3C(=O)NC(=O)NC3=O)c(=O)c2c1	524733889	ZZWMCUBGTWXTGH-INIZCTEOSA-N	470.438	-0.040	0	40	JBAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)[C@@H]1O	8618565	JRHLMWZHWXNBLI-SLCMFPBZSA-N	490.509	-0.200	0	40	JBAB	
Nc1nc2c(c(=O)[nH]1)[N+]1=CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@H]1CN2	4228270	MEANFMOQMXYMCT-OLZOCXBDSA-O	456.439	-0.614	0	40	JBAB	endogenous,in-man
CC(=O)OC[C@@H]1O[C@H](n2c(S(C)(=O)=O)nc3c(N)ncnc32)[C@H](OC(C)=O)[C@H]1OC(C)=O	102135534	RVEUKVVLHBBBGH-VFFTVRQLSA-N	471.448	-0.864	0	40	JBAB	
CCCN(C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)[C@@H]1CCS(=O)(=O)C1	12745922	POMIWOXHCMLJBM-OXQOHEQNSA-N	475.531	-0.145	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n(C)c1=O	9715171	HIKAHSQAVKYWLO-UHFFFAOYSA-N	460.516	-0.892	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c(=O)n(C)c1=O	10022137	QPAPIILSJXIUOM-UHFFFAOYSA-N	466.516	-0.120	0	40	JBAB	
Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ncccn3)CC2)cc1	20465073	HCUQVCNVPSAASL-FUMNGEBKSA-N	463.560	-0.625	0	40	JBAB	biogenic,in-vitro
CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cn2nc(C)nc2C)CCCCOC[C@H](O)[C@@H]1O	643585024	NQCDEHZOZGEFOL-ZJOUEHCJSA-N	455.556	-0.491	0	40	JBAB	
CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)[C@H]1CCS(=O)(=O)C1	10150335	ZYGXGKHLIMLUFU-ZDUSSCGKSA-N	478.520	-0.351	0	40	JBAB	
CN(C)CCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1	12080807	UUMCGNLWIOUSFA-OAHLLOKOSA-N	477.381	-0.020	0	40	JBAB	
Cc1ccnc(SCCCn2c(N3CCN(CCO)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1	22409194	YOCPNAWYBJIQEO-UHFFFAOYSA-N	460.564	-0.182	0	40	JBAB	
C[C@@H]1NC(=O)C[C@@H](C(=O)NCCN2CCCC2=O)NC(=O)c2ccccc2OCCN(C)C1=O	643564388	JWVGIKSHMNBQBO-RDJZCZTQSA-N	473.530	-0.731	0	40	JBAB	
C[C@]1(O)C[C@@H](O)CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@@H]1n1cnc2c(N)nc(N)nc21	257287469	PQCPYTBPXRYTPJ-BQLSAVKESA-N	456.507	-0.848	0	40	JBAB	
CC(=O)N1CCN(C(=O)[C@@H](N)CC(=O)O)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643551600	YVDKPKOBWQOXMW-QEUVDIPISA-N	475.583	-0.571	0	40	JBAB	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	24602075	QSNWQJAECSHYQZ-QGZVFWFLSA-N	457.574	-0.348	0	40	JBAB	
O=C(OCC1=C[C@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccccc1	33832448	LPLWWIHUJXWQSS-QNEOBFNMSA-N	450.440	-0.937	0	40	JBAB	biogenic,in-vitro
C[C@H]1CN(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	13878657	IGXGCCOOJXDGRP-IVSAIRAKSA-N	484.527	-0.239	0	40	JBAB	
COCCN1C(=O)[C@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	103515304	LBUKUGGBXQRUOG-DGBRYZOVSA-N	451.277	-0.309	0	40	JBAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O	3427863	XKIZKPWUKXFIKI-INIZCTEOSA-N	492.554	-0.102	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O	9493015	PMTYOJGPTXXMIE-UHFFFAOYSA-N	498.514	-0.472	0	40	JBAB	
NCCOCCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1848349788	FEXCPYUYLOFYGF-MRXNPFEDSA-N	476.486	-0.575	0	40	JBAB	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	35361953	QJKHZNZHQXABJA-PPSVVTBLSA-N	466.487	-0.053	0	40	JBAB	
COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ncccn3)CC2)cc1	54313931	UEPLXDJNJBBEIS-LJQANCHMSA-N	467.530	-0.037	0	40	JBAB	
O=C1C[C@@H](C(=O)NCC2CC2)NC(=O)c2ccccc2OCCNC(=O)[C@H](Cc2cnc[nH]2)N1	643569136	VHKBCFVFKZETEE-ROUUACIJSA-N	468.514	-0.340	0	40	JBAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1	9493996	WNGHGOIXVRLHSR-AWEZNQCLSA-N	473.573	-0.003	0	40	JBAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1	11906124	XBOXWNUPKATLFG-UHFFFAOYSA-N	489.553	-0.112	0	40	JBAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(NC(=O)CN(C)S(C)(=O)=O)s2)CC1	70635022	IJSJWSYPZGYGKV-UHFFFAOYSA-N	480.594	-0.239	0	40	JBAB	
COC(=O)C[C@@H]1SC(=O)N(CN2CCN(CN3C(=O)S[C@@H](CC(=O)OC)C3=O)CC2)C1=O	22939601	BKRLOHNDJTYTAI-RYUDHWBXSA-N	488.544	-0.227	0	40	JBAB	
CN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCS(=O)(=O)C1	10932315	RPFGODLTAJHBCE-AWEZNQCLSA-N	478.520	-0.351	0	40	JBAB	
Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN2CCOCC2)ccc1F	22628586	BXILYCXTBHUTAL-SFHVURJKSA-N	472.539	-0.564	0	40	JBAB	
COc1ccc(OC[C@H](O)Cn2c(NCCN3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	23115165	FDVXSTUYDKDAMC-MRXNPFEDSA-N	488.545	-0.374	0	40	JBAB	
C[C@]1(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(S(C)(=O)=O)cc3)C2=O)CCS(=O)(=O)C1	95949557	SDBMOXZJEYYCRX-ROUUACIJSA-N	457.530	-0.450	0	40	JBAB	
CC(=O)Nc1ccc(S(=O)(=O)NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	8615728	SRRJOVGRZYHDDU-UHFFFAOYSA-N	478.535	-0.191	0	40	JBAB	
COCCCNC(=O)[C@@H]1CCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCCOc2ccccc2C(=O)N1	643567776	VWNBSNNTKVJZDV-SYNHAJSKSA-N	478.546	-0.518	0	40	JBAB	
COCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1	9600199	DIQLAYKABQQQOO-ZDUSSCGKSA-N	450.311	-0.325	0	40	JBAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1	12898679	AKRCJSJZWQTTTQ-MRXNPFEDSA-N	482.584	-0.007	0	40	JBAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)n(C)c1=O	9335356	YWSIPKYLVHGXJP-UHFFFAOYSA-N	476.515	-0.047	0	40	JBAB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](OC=O)c3ccccc3)[C@@H]2SC1	11592805	RRJHESVQVSRQEX-IFIJOSMWSA-N	490.523	-0.045	0	40	JBAB	in-vitro
COc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1	22023853	RVLHSQRNYWIKBK-HNNXBMFYSA-N	452.533	-0.121	0	40	JBAB	
O=C(N=c1[nH]nc(CCSCCc2n[nH]c(=NC(=O)c3nc[nH]n3)s2)s1)c1nc[nH]n1	409331756	HQTZDYGFEHJGPF-UHFFFAOYSA-N	478.549	-0.507	0	40	JBAB	
COC(=O)C[C@H]1SC(=O)N(CN2CCN(CN3C(=O)S[C@H](CC(=O)OC)C3=O)CC2)C1=O	22939604	BKRLOHNDJTYTAI-VXGBXAGGSA-N	488.544	-0.227	0	40	JBAB	
Cc1nc(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)nn1-c1ccc(F)cc1	40146891	HKBSKAIWBWQWHX-MRXNPFEDSA-N	471.536	-0.010	0	40	JBAB	
Cc1ccc(Cl)cc1S(=O)(=O)N1[C@@H]2CS(=O)(=O)C[C@@H]2N[C@@H]2CS(=O)(=O)C[C@@H]21	575426498	UOQJYIVLPASJER-LVEBTZEWSA-N	454.979	-0.426	0	40	JBAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCC2=O)CC(=O)NCCC1=O	643568179	MIUMBRBJVJOXJT-SFHVURJKSA-N	487.557	-0.339	0	40	JBAB	
O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	22357458	WTIJNFAIXFOMDI-CQSZACIVSA-N	486.547	-0.176	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@H](CC(=O)N4CCOCC4)C3=O)CC2)cc1	24601879	LEVNBKMUNZZJJV-GOSISDBHSA-N	495.558	-0.872	0	40	JBAB	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)OC2	102207636	VCDAVVIRONUCLX-AIXHMSLMSA-N	482.482	-0.008	0	40	JBAB	
COCCN1CCN(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)CC1=O	1674424452	RXQQRQMHIYOJSL-UHFFFAOYSA-N	454.549	-0.151	0	40	JBAB	
CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	35465883	CBJNLOVRAFQEQH-HMYHBZFMSA-N	492.477	-0.135	0	40	JBAB	biogenic,in-vitro
COc1ccc(NC(=O)NC[C@H]2O[C@@H]3C[C@@H](CC(=O)N4CCS(=O)(=O)CC4)O[C@@H]3[C@@H]2O)cc1	604381936	VWHJHEOOALYETD-PNDFQMOFSA-N	483.543	-0.250	0	40	JBAB	biogenic,in-vitro
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC1)c(=O)n2C	12547505	GEIVXPIUJLUVTI-UHFFFAOYSA-N	498.924	-0.241	0	40	JBAB	
NC(=O)[C@H]1CCCN(Cc2cccc(CNC(=O)N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)c2)C1	520880790	NVZDTVBBNNPWAB-FQEVSTJZSA-N	498.584	-0.113	0	40	JBAB	
CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCSc1nc(N)nc2[nH]cnc12	5349415	RJHQUYQWJBEZBA-UHFFFAOYSA-N	466.524	-0.891	0	40	JBAB	
O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	22921872	TVWGVFMDAKHIQS-UHFFFAOYSA-N	479.603	-0.114	0	40	JBAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)CNc2ccn(C)n2)CCCCOC[C@@H](O)[C@H]1O	643586701	SKKSOWDEFPZEMI-FBHSLPMESA-N	497.637	0.471	0	40	JBAB	
CCC[C@@H]1NC(=O)N(CN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)C1=O	14245601	DQWBGBHOHCOQME-KRWDZBQOSA-N	466.564	-0.098	0	40	JBAB	
COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31166206	YVMUBJPWZKUGBC-BOFULNTQSA-N	470.471	-0.691	0	40	JBAB	biogenic,in-vitro
COCCN1C(=O)[C@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	8995726	LBUKUGGBXQRUOG-ZLJVHPLZSA-N	451.277	-0.309	0	40	JBAB	
COC(=O)C1=C(N)C(C(=O)OC)=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1ccncc1	20459069	FPRQYDLKJFCSAN-GPZRYRNASA-N	450.476	-0.159	0	40	JBAB	
COCCCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCCOC)cc2)CC1	40039593	MTRCODHKAYIUGM-UHFFFAOYSA-N	456.565	-0.478	0	40	JBAB	
O=C(CCC(=O)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1)NCc1ccco1	643913293	PODACZNHVAZMJO-MCEIDBOGSA-N	472.535	-0.835	0	40	JBAB	
NC(=O)CCNC(=O)C1=C[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H](O)C1	3840153	AGZIJVDFAKIMKI-UMVBOHGHSA-N	451.423	-0.604	0	40	JBAB	biogenic,in-vitro
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nnnn2-c2ccccc2)CC1	9192889	DJKXQBWOZXQJTP-UHFFFAOYSA-N	482.574	-0.047	0	40	JBAB	
C[C@@]1(O)C[C@H](O)CN(C(=O)c2ccc(OCCN)cc2)C[C@H]1n1cnc2c(N)nc(N)nc21	257295421	QYFNRXCXSDAEHF-QDUSTFBWSA-N	456.507	-0.473	0	40	JBAB	
CC(=O)OC[C@@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4804403	YQVLESZIKPHMNV-MUPNANLLSA-O	453.424	-0.671	0	40	JBAB	
O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1)N1CCOCC1	12846856	HKJKRNNRFXMOPM-IBGZPJMESA-N	480.587	-0.240	0	40	JBAB	
C[C@@H]1C[C@H]1C(=O)NCC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	24756821	LPPWOGODQLSRLX-NVXWUHKLSA-N	451.549	-0.477	0	40	JBAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCN2CCOCC2)cc1	22851731	WBANMWRLHCGTHU-INIZCTEOSA-N	454.549	-0.587	0	40	JBAB	
O=C(NCCCn1ccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9489534	JWIPGURPGWGCKU-SFHVURJKSA-N	479.515	-0.676	0	40	JBAB	
Cn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(=O)n(C)c1=O	2652376	VENINXISSIIITE-UHFFFAOYSA-N	476.467	-0.223	0	40	JBAB	
COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ncccn2)CC1	22609687	MJDHWJJWZGFUBO-GOSISDBHSA-N	467.530	-0.037	0	40	JBAB	
CC[C@@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C[C@@H](O)[C@@H](O)[C@]3(C)[C@@H]3[C@]4(O)OC[C@]32[C@H]1[C@H](C)[C@@H]4O	101192648	LZKVXMYVBSNXER-OKWHSKRHSA-N	496.553	-0.359	0	40	JBAB	in-man
CN(C(=O)CCC(=O)N1CC(=O)Nc2ccccc21)[C@H]1CC[C@@](O)(Cn2ccc(O)nc2=O)[C@H](O)C1	257223046	DVRFTOXANLVNLM-PQNFPLSNSA-N	499.524	-0.183	0	40	JBAB	
NC(=O)C1CCN(C[C@H](O)COc2ccc(OC[C@@H](O)CN3CCC(C(N)=O)CC3)cc2)CC1	8834685	DASWFEKFOJEUKP-PMACEKPBSA-N	478.590	-0.439	0	40	JBAB	
C[C@H]1[C@H](NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)N(c2ccccc2)N1C	16608242	ZWSOWFCPQXREEA-WFASDCNBSA-N	471.543	-0.170	0	40	JBAB	
CC(=O)NCc1ccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)cc1	575421261	ISMUZIJHPUVNGB-CVEARBPZSA-N	479.602	-0.808	0	40	JBAB	
COC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1n1ccc(NC(C)=O)nc1=O	4536184	YYDFRDCXYQAHNW-XEIOYGOASA-N	498.445	-0.750	0	40	JBAB	
C[C@]1(O)COC2(CCN(C(=O)[C@@H](N)CCCCN)CC2)C[C@@H]1n1cnc2c(N)nc(N)nc21	257239383	HPBISWUDMLDUQD-YRVVQQKDSA-N	461.571	-0.479	0	40	JBAB