smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@@](=O)C[S@](C)=O	5410764	ZIMCIWWBWLSQCN-SLXIMNNBSA-N	377.444	-2.053	0	40	GAAB	in-vitro
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(I)c1F	35322604	ATXHATZRJXXACM-UMMCILCDSA-N	388.089	-2.108	0	40	GAAB	
O=C1C=CC(=O)N1[C@@H](O)COCCOCCOC[C@@H](O)N1C(=O)C=CC1=O	59277601	LBKIRPYJPFQROC-IYBDPMFKSA-N	384.341	-2.477	0	40	GAAB	
Nc1ncnc2c1nc(N/N=C/c1cccnc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	12660345	YAVGDTPEUHQIRH-GBRYQYLISA-N	386.372	-1.139	0	40	GAAB	
CC(=O)[C@H](O)[C@H]1O[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O	87492653	XIDZOJLMCZAHNF-FBRBKTQXSA-N	390.341	-3.427	0	40	GAAB	
Cn1cc(CC(=O)N[C@H]2[C@H]3C[C@H]2N(C(=O)CCn2cc[nH]c(=O)c2=O)C3)cn1	1615611744	QAUGVHDGZQNGBG-ZENOOKHLSA-N	386.412	-1.382	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	4104828	AMBQHHVBBHTQBF-OSEUFVQFSA-N	390.385	-2.151	0	40	GAAB	biogenic,in-vitro
CS(=O)(=O)NCCNC(=O)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N12	257287680	PRBLDJBTRIOOJA-YCEVYCCKSA-N	399.447	-4.621	0	40	GAAB	
CC(=O)N[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)O[C@H]1O	1570006155	QHNVYQVNGPNWRK-SCZOXROPSA-N	383.350	-4.904	0	40	GAAB	
COC(=O)C1(C(=O)OC)C(C(=O)OC)(C(=O)OC)C1(C(=O)OC)C(=O)OC	4016120	YCZFZICYFNDUFJ-UHFFFAOYSA-N	390.297	-2.003	0	40	GAAB	in-vitro
CC(=O)N[C@H]1C(O)[C@@H](NC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O	5125106	KQAGNQWUZPAEIG-FNGIGNHCSA-N	388.373	-1.835	0	40	GAAB	
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O	95868319	UMIXOKDUTWTCDE-MOLYVOAJSA-N	399.448	-3.443	0	40	GAAB	
O=C(NCCS(=O)(=O)O)c1ccc(C(=O)NCCS(=O)(=O)O)cc1	670430012	LNAMUHOHAVPCPD-UHFFFAOYSA-N	380.400	-1.078	0	40	GAAB	
N=c1nc(N2CCCCC2)cc(N)n1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	100055655	WJHSTCUDHNONOO-HNRZYHPDSA-N	385.377	-2.744	0	40	GAAB	
Cc1c(C(=O)N[C@@H]2CO[C@H](Cn3cc(F)c(O)nc3=O)[C@@H](O)[C@H]2O)cnn1C	1615118663	MHYCZXRJERDKEQ-FVCCEPFGSA-N	397.363	-1.951	0	40	GAAB	
O=C(NNC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)[C@H]1CCCNC1	205287981	YCZPXRQPDCXTIO-GUBZILKMSA-N	391.406	-1.864	0	40	GAAB	
O=C(CCN1C(=O)c2ccccc2C1=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	504156327	MMHRYLAHFJNLDZ-WAUSDMSNSA-N	380.353	-2.411	0	40	GAAB	biogenic
Cc1cn(C[C@H]2OC[C@@H](NC(=O)c3cccnc3C)[C@H](O)[C@@H]2O)c(=O)nc1O	2037976895	GJPQPKKQHCRDRF-APIJFGDWSA-N	390.396	-1.120	0	40	GAAB	
CC(=O)O[C@H]([C@@H](OC(C)=O)C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O	15249310	RITGLGZGMSTJIQ-WRWGMCAJSA-N	378.286	-1.118	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)C(=O)C[C@@H]12	67912736	LPOVXLVQNSEZGE-MILFQFBUSA-N	388.369	-1.943	0	40	GAAB	biogenic,in-vitro
Cc1cn([C@H]2CN(C(=O)[C@@H](N)CC(=O)O)C[C@H](O)C[C@]2(C)O)c(O)nc1=O	257238673	HLZRWMHPMRINON-INLINHOESA-N	384.389	-2.055	0	40	GAAB	
CC(C)NC[C@H]1O[C@@H]2C[C@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O	604381788	OHUIPXWGGGSARE-DFMBRWPFSA-N	376.475	-1.083	0	40	GAAB	biogenic,in-vitro
C[C@@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)CO)C[C@@H](C)O1	20533396	NNOKNVFDDHLUBH-IJLUTSLNSA-N	381.433	-1.604	0	40	GAAB	
Nc1nc2c(nc(OCc3ccccc3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	1580806	RNSGUQLXDMZREX-AYIJCJCZSA-N	389.368	-1.108	0	40	GAAB	
Cn1c(N)c(C(=O)Cn2nnn(-c3ccccc3Cl)c2=O)c(=O)n(C)c1=O	24878507	QGFCIRHNYZSSKV-UHFFFAOYSA-N	391.775	-1.055	0	40	GAAB	
C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc(N2CCNCC2)no1)C(=O)O	1776010684	RKAIKBRLPZSBRN-WEDXCCLWSA-N	385.381	-2.471	0	40	GAAB	
C[Sn]1(C)O[C@@H]2[C@H](CO)O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	195996846	IORAZJVDUSTYMV-GGBGMJAXSA-N	390.968	-1.088	0	40	GAAB	
O=C(CCN1C(=O)c2ccccc2C1=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	4027801	MMHRYLAHFJNLDZ-YMYWJRBWSA-N	380.353	-2.411	0	40	GAAB	biogenic
O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	211050333	ULWWOIRVCLMNOB-KNZXXDILSA-N	381.230	-1.110	0	40	GAAB	
NC(=O)CNC(=O)C1=C[C@@H](NS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1	4221776	WCYHHXBCXIOQPM-KBVBSXBZSA-N	375.428	-1.952	0	40	GAAB	biogenic,in-vitro
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@H]2C	1857777742	AMBQHHVBBHTQBF-OLFKGANXSA-N	390.385	-2.151	0	40	GAAB	
CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(C(C)=O)c(=O)n1C	5759904	UNXWOPQHKJTFCJ-HZRSUTSESA-N	375.403	-2.083	0	40	GAAB	
C[C@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@@H](N)C[C@H]1NC(=N)C(=O)O	4975128	PVTHJAPFENJVNC-FDXZUQFESA-N	379.366	-4.328	0	40	GAAB	in-vitro
Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	22061435	MGEBVSZZNFOIRB-FJFJXFQQSA-N	393.141	-1.375	0	40	GAAB	in-vitro
CC1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1	12407431	MLZAFEOJTFYGSN-GCDPNZCJSA-N	380.405	-1.450	0	40	GAAB	biogenic
COCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1	9600507	XVJZCPKWLYPICL-SNVBAGLBSA-N	377.444	-1.026	0	40	GAAB	
COCCn1c(C(=O)N[C@H]2CCS(=O)(=O)C2)cc2c(=O)n(C)c(=O)n(C)c21	11835564	XTWQHTIANMRJJL-JTQLQIEISA-N	398.441	-1.398	0	40	GAAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1	6662379	ZMTXKSBMQSKXJH-UHFFFAOYSA-N	380.426	-1.013	0	40	GAAB	
O[C@H]1CO[C@H](Cn2cc(CN3CCOCC3)nn2)[C@@H]1NCc1csnn1	1549160296	CPTCAZJQJXCYHP-RRFJBIMHSA-N	381.462	-1.120	0	40	GAAB	
O=C(Cc1ccc(F)cc1)N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O	1615123314	SZLAMPHOZTXQFJ-UTJXIGIESA-N	393.371	-1.064	0	40	GAAB	
Cn1nccc1C(=O)N[C@@H]1CO[C@H](Cn2cnc3ncnc(N)c32)[C@@H](O)[C@H]1O	1615121314	ODKLGURKEMRWOK-HMHPOGMRSA-N	388.388	-1.939	0	40	GAAB	
CC(=O)N1CCN(C(=O)CN(C)C)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586425	AALLZOJOUYLMMR-ZMSDIMECSA-N	375.466	-1.882	0	40	GAAB	
O=C(O)Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12	31544231	QFIOCPUZLBGHSQ-RDZAWVCESA-N	382.321	-1.401	0	40	GAAB	
Cc1nc(C(=O)N[C@@H]2CO[C@H](Cn3cnc4c(O)ncnc43)[C@@H](O)[C@H]2O)co1	1615122240	QRWKCQJDKKXCIB-HMHPOGMRSA-N	390.356	-1.252	0	40	GAAB	
COC(=O)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(CC(=O)OC)c(=O)n1C	96306518	JEIZSCIKCWRLLB-SECBINFHSA-N	392.372	-1.000	0	40	GAAB	
O=C(NCCCCCCNC(=O)N[C@H](CO)C(=O)O)N[C@@H](CO)C(=O)O	17720898	WUBSWIDHCRRNAC-AOOOYVTPSA-N	378.382	-1.964	0	40	GAAB	
C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC1=O	643559811	BVIYBQOMVUHMPQ-PUYPPJJSSA-N	379.369	-1.366	0	40	GAAB	
N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	15721871	NKLRYVLERDYDBI-FXQIFTODSA-N	391.333	-2.428	0	40	GAAB	in-vitro
CN1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1	5224220	HDCQGHNJHFUBMS-DTITTZBUSA-N	381.393	-2.935	0	40	GAAB	
Cc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1	3840168	HDNZXHPGJIKYQD-PWFODCCWSA-N	394.428	-1.278	0	40	GAAB	biogenic,in-vitro
N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3C[C@@H](OS(=O)(=O)O)C(O)(O)[C@]23N1	14508322	ARSXTTJGWGCRRR-XXKOCQOQSA-N	395.354	-4.635	0	40	GAAB	endogenous,in-man
O=C(CN1CCN(C(=O)[C@@H]2CC[C@@H](C3CC3)N2)CC1)N[C@@H]1CCS(=O)(=O)C1	653121184	OQNQGQUUVGFZEI-PMPSAXMXSA-N	398.529	-1.036	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	106754598	HLXRWTJXGMHOFN-SPLQKRJFSA-N	388.369	-1.943	0	40	GAAB	biogenic
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@@]13C	140849644	NWNMAVFXIRDAPM-QLXNRYCUSA-N	396.436	-1.086	0	40	GAAB	
CC[C@@]1(C)NC(=O)N(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1=O	9672204	SUHAYKDRTHPMQP-OAHLLOKOSA-N	377.361	-1.815	0	40	GAAB	
O=C(NCCN1CCOCC1)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N12	257304530	SMBRSVZLTVABJZ-ANYOLZDRSA-N	391.446	-3.838	0	40	GAAB	
CC(C)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	8965841	WXPZZWNEOKULCJ-NSHDSACASA-N	393.487	-1.082	0	40	GAAB	
CN(C(=O)CC[C@H](N)C(N)=O)[C@@H]1CC[C@](O)(Cn2ccc(O)nc2=O)[C@@H](O)C1	257278444	OCHUQKLBOBXTNP-QLQJRFMMSA-N	397.432	-2.355	0	40	GAAB	
COc1ccc(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)c(OC)c1	575426141	NERDWBFMMVMNGL-VXGBXAGGSA-N	395.455	-1.155	0	40	GAAB	
CC(c1nc2c([nH]1)c(=O)n(C)c(=O)n2C)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C	8614197	ASJSLIDILQUQBJ-UHFFFAOYSA-N	386.372	-1.614	0	40	GAAB	
CO[C@@H]1CN(C(=O)C2CCOCC2)C[C@@H](O)[C@H](O)CCCOC[C@@H](O)[C@H]1O	2037972614	HODQTHXMDGASFN-WRQOLXDDSA-N	391.461	-1.489	0	40	GAAB	
CC(=O)NCCC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2	2332243012	ZMAYLYCAHQFYFR-AWEZNQCLSA-N	389.474	-1.761	0	40	GAAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)OCCOC(=O)N[C@@H]1CCS(=O)(=O)C1	2361763	PXXCTNDLYZCAFC-NXEZZACHSA-N	384.432	-1.187	0	40	GAAB	
O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	33907378	NSJDMSBFUJXXCX-NFOTXUCKSA-N	396.404	-3.155	0	40	GAAB	
O=C(NCCCCCCNC(=O)N[C@H](CO)C(=O)O)N[C@H](CO)C(=O)O	16136311	WUBSWIDHCRRNAC-NXEZZACHSA-N	378.382	-1.964	0	40	GAAB	
COc1ccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)c(OC)c1	575426579	WKIJJMXPRXJOQB-VXGBXAGGSA-N	394.471	-1.189	0	40	GAAB	
CC(=O)N1CCN(C(=O)CCCCN)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586588	UTVDFYMTEDHCEE-LZLYRXPVSA-N	389.493	-1.314	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@H](n1cnc3c(=O)[nH]c(O)nc31)[C@H]2OC(C)=O	36644226	KIADEQNQSFCQGC-VQAIZDJRSA-N	394.296	-1.489	0	40	GAAB	
Oc1nnc(SC[C@@H](O)[C@@H](O)CSc2nnc(O)nc2O)c(O)n1	334160985	QCQRWKIWTYJRLR-ZXZARUISSA-N	376.376	-1.515	0	40	GAAB	
Cc1cc(O)nc(=O)n1C[C@H]1OC[C@@H](NC(=O)c2ccn(C)n2)[C@H](O)[C@@H]1O	2037977781	GNOQMJPXGJCPKE-MHDGFBEUSA-N	379.373	-2.090	0	40	GAAB	
COC(=O)c1cc(=O)n2cnc3c(ncn3[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2c1	5492918	KWIHOMDLMLPIHT-AETLKFDBSA-N	376.325	-1.558	0	40	GAAB	
O=C1NC(=S)NC(=O)C1C(c1ccncc1)C1C(=O)NC(=S)NC1=O	9311144	FQJMJBUXMWKBRK-UHFFFAOYSA-N	377.407	-1.541	0	40	GAAB	
C[C@@H](O)CN(CCN(C[C@@H](C)O)C[C@@H](C)O)CCN(C[C@@H](C)O)C[C@@H](C)O	22576472	LWMWZNOCSCPBCH-FVVUREQNSA-N	393.569	-1.204	0	40	GAAB	
N[C@@H]1N=CN[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@H]2O[Sn]O[C@H]21	263606617	RBSLPHLABCKFJJ-ZEMGGPLVSA-N	387.972	-3.023	0	40	GAAB	
O=C1C=CC(=O)N1[C@@H](O)COCCOCCOC[C@H](O)N1C(=O)C=CC1=O	59277603	LBKIRPYJPFQROC-HOTGVXAUSA-N	384.341	-2.477	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@H](n1cnc3nc(O)[nH]c(=O)c31)[C@@H]2OC(C)=O	36644248	ZECWZCNFRIDGKJ-UNLLLRGISA-N	394.296	-1.489	0	40	GAAB	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](n2ncc(=O)[nH]c2=O)[C@H]1OC(C)=O	5385816	BCNBZVDVTAVRER-KOXBNBCLSA-N	385.329	-1.356	0	40	GAAB	
CC(=O)N[C@]1(O)[C@H](O)O[C@H](CO[C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)[C@H](O)[C@H]1O	1570006139	QHNVYQVNGPNWRK-CFVKKQISSA-N	383.350	-4.904	0	40	GAAB	
Nc1nnc2[nH]c(=O)c(C3(c4nn5c(N)nnc5[nH]c4=O)CCCC3=O)nn12	25585640	DAJKOXDMASJMEF-UHFFFAOYSA-N	384.320	-2.858	0	40	GAAB	
O=c1[nH]nc(Sc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	226929756	VDVPCPQPPNLUPC-WKQLFWEXSA-N	395.357	-2.639	0	40	GAAB	
Cn1c(=O)c2ccc(C(=O)NCCN3CCS(=O)(=O)CC3)nc2n(C)c1=O	69979763	XBUWMPGALFPBET-UHFFFAOYSA-N	395.441	-1.908	0	40	GAAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc(N)nc(N)n2)C1=O	8883135	VRORHMVAKGJGJA-OAHLLOKOSA-N	381.360	-1.021	0	40	GAAB	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)Nc1ccc(CO)cc1	575629398	VPXFRPRRAXTBSH-KWBADKCTSA-N	379.417	-1.671	0	40	GAAB	
O=c1[nH]c(=O)c2nc(OCc3ccccc3)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	4775789	VEPFANMEAWRAIX-LIBKGXAOSA-N	390.352	-1.397	0	40	GAAB	
Cn1c(=O)c2c(ncn2CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)n(C)c1=O	9253595	PXZACJLHSBGFBJ-LBPRGKRZSA-N	398.379	-1.287	0	40	GAAB	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C2=O	19331354	WOPHSSJTAPPKNL-BZTCOXBISA-N	386.489	-1.753	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O)[C@@H](C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O	1569985093	RBZCOGPYQXYJGM-TVPRIHSRSA-N	381.378	-4.590	0	40	GAAB	
CCOC(=O)[C@H]1CN(CCCN2C[C@@H](C(=O)OCC)C(=O)C2=O)C(=O)C1=O	17314091	IFWPNTJAGXCKEW-PHIMTYICSA-N	382.369	-1.442	0	40	GAAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCN[C@@H]1CS(=O)(=O)C[C@@H]1O	575426370	SBRWRKKPWPUDHG-NEPJUHHUSA-N	392.455	-1.281	0	40	GAAB	
CCN1C(=O)CO[C@H](C(=O)N(C)CC(=O)N2CCNCC2)[C@H]1c1cnn(C)c1	662401192	PLFZXLJZIOJTHS-SJORKVTESA-N	392.460	-1.401	0	40	GAAB	
O=C(O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@@H]12	2060993656	ZVXWFPTVHBWJOU-OZJIEVTCSA-N	390.341	-3.347	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@@H]2C	103214651	AMBQHHVBBHTQBF-XATADCHISA-N	390.385	-2.151	0	40	GAAB	
NC(=O)CC[C@H](N)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1	643551330	BFHVSTSLJOZRFV-YAYDYNKSSA-N	391.465	-2.558	0	40	GAAB	
Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2F)c(=O)n(C)c1=O	6886729	XVZGDYSYLMZGLQ-UHFFFAOYSA-N	392.343	-1.039	0	40	GAAB	
COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)c(OC)c1	253476014	JOUTXQPHNOCSOW-RUCLQGLUSA-N	385.369	-1.196	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@@H](n1cnc3nc(O)nc(O)c31)[C@@H]2OC(C)=O	253529603	ZECWZCNFRIDGKJ-WPYQSKQHSA-N	394.296	-1.076	0	40	GAAB	
CCCCCCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257371380	PSYNCYUUTFEJHA-OSZOVTTPSA-N	396.433	-2.154	0	40	GAAB	biogenic,in-vitro
CC1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1	5222733	MLZAFEOJTFYGSN-WQURNTSKSA-N	380.405	-1.450	0	40	GAAB	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	33821422	KGSIOYQZUFTKHO-QKSPDUFNSA-N	383.350	-5.253	0	40	GAAB	in-vitro
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]1CC[C@]2(C)O	34166788	XBGJTRDIWPEIMG-SCHFUKFYSA-N	390.385	-2.007	0	40	GAAB	biogenic,in-vitro
COC(=O)c1cc(=O)n2cnc3c(ncn3[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2c1	5492915	KWIHOMDLMLPIHT-FWHFQCOYSA-N	376.325	-1.558	0	40	GAAB	
O=C(CN1CCN(C(=O)[C@@H]2CC[C@H](C3CC3)N2)CC1)N[C@@H]1CCS(=O)(=O)C1	653121182	OQNQGQUUVGFZEI-OAGGEKHMSA-N	398.529	-1.036	0	40	GAAB	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC1=C[C@@H]2OC(=O)C=C(C)[C@@H]2C=C1	32594425	LLFCSUYBSLLXPO-XAKAWXPZSA-N	381.381	-1.112	0	40	GAAB	
CC(=O)N1CCN([C@@H]2[C@@H](O)[C@H](NCc3ccc(CO)o3)[C@H]3CO[C@@H]2O3)CC1	12483124	PGMXIGXEZVZDLI-HSFUPAIVSA-N	381.429	-1.121	0	40	GAAB	biogenic,in-vitro
CN(C)C(=O)CN1C[C@@]23CN(Cc4cnn(C)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3	96146110	SJISJNYSNHNNFI-YCPHGPKFSA-N	383.474	-1.134	0	40	GAAB	
COCC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc3nc(O)nc(O)c3c2)C[C@H]1O	257327620	XCBIMDPUNIBVFL-VXGBXAGGSA-N	398.397	-1.463	0	40	GAAB	
COc1ccc(OC)c(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@H]2O)c1	575424746	WQNNITLGHRBOGJ-NWDGAFQWSA-N	394.471	-1.270	0	40	GAAB	
NCCn1cc(C(=O)N2CCOC[C@@]3(Cc4c(N)nc(N)nc4O3)C2)nn1	257218128	DBYZPMXNKQJLAX-OAHLLOKOSA-N	375.393	-1.963	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	77269617	DRHGSSXSNNHAAL-ZSWBBPPYSA-N	383.350	-5.253	0	40	GAAB	in-vitro
C[C@@H](C(=O)O)[C@@H](Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C(=O)O	5492928	HWVUUTNORPSCNF-HTJWUNGVSA-N	397.344	-1.976	0	40	GAAB	
C[C@@H]1[C@H](O)C[C@H]2C(C(=O)O)=CO[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]12	1529054541	JNNGEAWILNVFFD-YKTRAYCHSA-N	376.358	-2.239	0	40	GAAB	
Cc1noc(CC(=O)N2C[C@H]3O[C@@H](C2)[C@H]2[C@H]3CN(CCN(C)C)S2(=O)=O)n1	2055745726	WYPITKWEVSUWKZ-RSUWNVLCSA-N	399.473	-1.278	0	40	GAAB	
CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)c3n2)c1	11617063	LZPZPHGJDAGEJZ-QIPHIMSASA-N	390.360	-2.435	0	40	GAAB	biogenic,in-vitro
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Br)c(=O)[nH]1	5544903	KJDPOGUTOZJGGF-NUPWSADLSA-N	382.167	-2.247	0	40	GAAB	
CC1(C)O[C@@H]2O[C@H](C(=O)NCC(=O)NCC(=O)O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	245232179	QCBKOFMARPFBBC-LARJDALCSA-N	388.373	-1.300	0	40	GAAB	
CN(C(=O)CCN)[C@H]1CC[C@@](O)(Cn2cnc3c(N)nc(N)nc32)[C@H](O)C1	257266517	MDIJZHAVSZVVLW-YNHOBRIKSA-N	378.437	-1.558	0	40	GAAB	
CC(=O)O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O	4536630	RITGLGZGMSTJIQ-USZNOCQGSA-N	378.286	-1.118	0	40	GAAB	
CCCN(C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)[C@H]1CCS(=O)(=O)C1	9468454	NORCYKZLMXZMDE-NSHDSACASA-N	397.457	-1.141	0	40	GAAB	
CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	9600414	BYAGQGXFCOAQMH-ZDUSSCGKSA-N	387.414	-1.087	0	40	GAAB	
O=C(CCN1C(=O)c2ccccc2C1=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	12318243	MMHRYLAHFJNLDZ-LOYJVZSRSA-N	380.353	-2.411	0	40	GAAB	biogenic
CC(C)C[C@@H](NC(=O)[C@]1(O)C[C@H](NC(=O)c2ccco2)[C@@H](O)[C@H](O)C1)C(N)=O	3840171	HURAOGASBFGRBW-MNXLVCHVSA-N	397.428	-1.359	0	40	GAAB	biogenic,in-vitro
NC(=O)C(Sc1nc2ccccc2nc1SC(C(N)=O)C(N)=O)C(N)=O	16545179	CHUGHJVDGLDDKT-UHFFFAOYSA-N	394.438	-1.508	0	40	GAAB	
C/C(=C\C(=O)OCC(=O)N1CCOCC1)C(=O)OCC(=O)N1CCOCC1	6509015	ULVVVCZHACKULL-JLHYYAGUSA-N	384.385	-1.263	0	40	GAAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)NCC(=O)N[C@@H]1CCS(=O)(=O)C1	13681520	MQJKWTGUPQDHLT-SNVBAGLBSA-N	378.410	-1.115	0	40	GAAB	
CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)c3n2)c1	90697750	LZPZPHGJDAGEJZ-IEQSHNCZSA-N	390.360	-2.435	0	40	GAAB	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC2CCNCC2)[C@@H](O)[C@H]1O	257293238	QORMXDVXCHKGRB-MEQWQQMJSA-N	377.405	-1.857	0	40	GAAB	
O=C(NC[C@]1(CO)COCCN1Cc1ccccc1)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1	619943012	WLIGBZNIPCZZJT-MLYOOKFZSA-N	392.452	-1.221	0	40	GAAB	
C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OCCN(C)C1=O	643560394	QAPHOJWBBNSCTF-GMXABZIVSA-N	393.396	-1.024	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H](C)[C@@H](O)C[C@@H]12	36377990	AMBQHHVBBHTQBF-RDWPWBIASA-N	390.385	-2.151	0	40	GAAB	
Cn1cnc(C(=O)N[C@@H]2CO[C@H](Cn3cc(F)c(O)nc3=O)[C@@H](O)[C@H]2O)c1	1615120587	SVNNIJLBXAMAPZ-WISYIIOYSA-N	383.336	-2.259	0	40	GAAB	
O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1)c1cccs1	20464788	ZOUXJRNHOXALNV-UVLXDEKHSA-N	378.472	-1.152	0	40	GAAB	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4425887	GWZWJYSFWAOCJZ-OWTLIXCDSA-N	388.304	-1.000	0	40	GAAB	
COc1c2c(c(Cn3c(=O)n(C)c(=O)n(C)c3=O)c(OC)c1OC)C(=O)OC2	15083736	BIOBGNDLGMWTOG-UHFFFAOYSA-N	393.352	-1.010	0	40	GAAB	
Nc1cc(N2CCCCC2)nc(N)[n+]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	95868195	LROBBFGRUDJFDG-BYNIDDHOSA-O	386.385	-3.155	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	4082213	HLXRWTJXGMHOFN-IRPCNDQZSA-N	388.369	-1.943	0	40	GAAB	biogenic
CC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)NCC(=O)O)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1	6232624	QCBKOFMARPFBBC-SKENRDBWSA-N	388.373	-1.300	0	40	GAAB	
CS(=O)(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1	20465616	GWLJGVQJVVVCID-BFJAYTPKSA-N	386.474	-1.758	0	40	GAAB	biogenic,in-vitro
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@H]2C	1076447879	AMBQHHVBBHTQBF-AWECLUJZSA-N	390.385	-2.151	0	40	GAAB	
CC(C)C[C@H]1NC(=O)[C@@H]2C[C@@H](n3nnc(C(N)=O)c3C(N)=O)CCN2C1=O	4221767	VBSRNLHDKLRWAG-AEJSXWLSSA-N	377.405	-1.448	0	40	GAAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	136891067	HMQPEDMEOBLSQB-WVWRKQJWSA-N	383.350	-5.253	0	40	GAAB	
CN(C)C(=O)Cn1c(=O)n(-c2ccc3c(c2)OCO3)c(=O)n1CC(=O)N(C)C	36646352	JGIVOVZVBWFMJD-UHFFFAOYSA-N	391.384	-1.294	0	40	GAAB	
CN(C)S(=O)(=O)N1CCO[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]21	96248730	GFLVGMRROYOMLX-MNOVXSKESA-N	379.464	-1.700	0	40	GAAB	
Cc1ccc(C(=O)N[C@@H]2CO[C@H](Cn3ccc(O)nc3=O)[C@@H](O)[C@H]2O)nc1	1615121253	NSWYMIZFSTVZTQ-RJZRQDKASA-N	376.369	-1.428	0	40	GAAB	
CCCC12CN3CC(CCC)(CN(C1)C3[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2=O	19323234	NVVUTFHBWBIRLZ-JGZDFAKSSA-N	386.489	-1.465	0	40	GAAB	
NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O	1777699034	PWQRUNDIQJPUCM-UHFFFAOYSA-N	382.377	-4.275	0	40	GAAB	
CC(=O)N[C@@H]1[C@@H](OCCN2C(=O)c3ccccc3C2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O	5017110	MDZVGYXIHPWDNV-YPIIOCQESA-N	394.380	-1.757	0	40	GAAB	
CC[C@]1(C)NC(=O)N(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1=O	9672205	SUHAYKDRTHPMQP-HNNXBMFYSA-N	377.361	-1.815	0	40	GAAB	
C[C@H](O)CN(CCN(C[C@@H](C)O)C[C@@H](C)O)CCN(C[C@@H](C)O)C[C@@H](C)O	22576466	LWMWZNOCSCPBCH-UURKPOQGSA-N	393.569	-1.204	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1OC1=C[C@@H]2OC(=O)C=C(C)[C@H]2C=C1	35052808	LLFCSUYBSLLXPO-VERAILODSA-N	381.381	-1.112	0	40	GAAB	
CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)c3n2)c1	65748602	LZPZPHGJDAGEJZ-DXPNZXDVSA-N	390.360	-2.435	0	40	GAAB	biogenic,in-vitro
CC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C2=O	19331365	WOPHSSJTAPPKNL-CETAUKEDSA-N	386.489	-1.753	0	40	GAAB	biogenic
O=NN(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	5812410	SRNPMGDQUWLAEO-ZAPJKBGESA-N	395.368	-1.052	0	40	GAAB	
O=NN(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)[C@H](Cc1c[nH]c2ccccc12)C(=O)O	5812417	SRNPMGDQUWLAEO-IETPZCKNSA-N	395.368	-1.052	0	40	GAAB	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3OC[C@H](O)[C@H](O)[C@H](O)CO)C2=O	19325245	NVAVFLCLCWQIOH-ZUZVPBGZSA-N	386.489	-1.140	0	40	GAAB	
Cn1c(=O)c2c(ncn2CC(=O)NCCCc2cnc3ncnn3c2)n(C)c1=O	245053508	OXMZOUQSXBVLRR-UHFFFAOYSA-N	397.399	-1.380	0	40	GAAB	
CCCCCCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257371382	PSYNCYUUTFEJHA-VXEUKIBRSA-N	396.433	-2.154	0	40	GAAB	biogenic,in-vitro
Cc1cncc(C(=O)N[C@@H]2CO[C@H](Cn3c(C)cc(O)nc3=O)[C@@H](O)[C@H]2O)c1	1615117669	HIHBMOUZLJYKLQ-LUYZLQTOSA-N	390.396	-1.120	0	40	GAAB	
C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC=O	1529302	CSKKDSFETGLMSB-DAPNGDDTSA-N	388.369	-1.777	0	40	GAAB	biogenic,in-vitro
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@H](N)CCC(=O)O)[C@H]1O	4830518	BISOTIWDXUTHGX-IQSYXSGOSA-N	395.376	-2.664	0	40	GAAB	
N=C1N[C@@H](COC(N)=O)[C@@H]2N=C(N)N[C@@]23N1C[C@@H](OS(=O)(=O)O)C3(O)O	31351552	ARSXTTJGWGCRRR-PGRQXVTRSA-N	395.354	-4.844	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]1O[C@H](n1cnc3nc[nH]c(=O)c31)[C@@H]2OC(C)=O	30835828	LQPLXQGQINRMSB-YBRCUDMCSA-N	378.297	-1.194	0	40	GAAB	
CN(C)C(=O)COC1CN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)C1	79048757	NQKREMQBXGYSDH-UHFFFAOYSA-N	382.398	-1.306	0	40	GAAB	
CCOC(=O)C(=O)N1CCN([C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)CC1	97002251	HBTJNBBJLSXNRN-STQMWFEESA-N	389.474	-1.272	0	40	GAAB	
O=C(O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H]1C=C[C@@]2(O)CO	71404494	HPWWQPXTUDMRBI-MPGRKRGHSA-N	390.341	-3.347	0	40	GAAB	in-man
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@@H]2C	103214646	AMBQHHVBBHTQBF-JXJJGCLCSA-N	390.385	-2.151	0	40	GAAB	biogenic,in-vitro
C[C@@]1(O)C[C@@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2061001074	YSIFYNVXJOGADM-NEUGIHNWSA-N	392.357	-3.124	0	40	GAAB	
COCCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O	8624588	NLGZKEHUTNREDI-LQKXBSAESA-N	388.442	-1.393	0	40	GAAB	biogenic,in-vitro
O=C(NCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1	8684067	XZOQJDFLUBIKCE-JTQLQIEISA-N	377.444	-1.290	0	40	GAAB	
CS(=O)(=O)N1CC[C@@H](CS(=O)(=O)N2CCN([C@H]3CCNC3)CC2)C1	631937968	PRNJZNVZRRICJD-KGLIPLIRSA-N	380.536	-1.423	0	40	GAAB	
Nc1ncnc2c1ncn2C[C@H]1OC[C@@H](NC(=O)c2cscn2)[C@H](O)[C@@H]1O	2037978066	VGQOLDHBTUEQOJ-NXNXALQLSA-N	391.413	-1.216	0	40	GAAB	
CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)NCCN2CCOCC2)[C@H](O)[C@@H]1O	20504099	XDUZMCMPCPRWDP-LQKXBSAESA-N	388.465	-1.978	0	40	GAAB	biogenic,in-vitro
CC(C)Cn1c(N)c(C(=O)CN2CCC[C@@H](S(N)(=O)=O)C2)c(=O)[nH]c1=O	95405682	YNJVEZUWZJNLEZ-SNVBAGLBSA-N	387.462	-1.290	0	40	GAAB	
O=C(NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1	143107792	YCZPXRQPDCXTIO-KXUCPTDWSA-N	391.406	-1.864	0	40	GAAB	
CS(=O)(=O)N1CCN(C(=O)CCC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	20717339	KZPOUUFVRUWYQK-LLVKDONJSA-N	381.476	-1.826	0	40	GAAB	
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC	31156650	MLOMRDQPPYHSAX-QSDFBURQSA-N	384.337	-1.011	0	40	GAAB	biogenic,in-vitro
Cc1n[nH]c(=S)n(NC(=O)/C=C/C(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O	101681681	MPCNLNRGIHYRBT-ONEGZZNKSA-N	396.414	-1.071	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](Oc2n[nH]c(=O)c3c(N)cccc23)O[C@@H](CO)[C@@H](O)[C@@H]1O	15022263	YLCXXNRWYKEOPP-YMXDLSOXSA-N	380.357	-2.172	0	40	GAAB	
COc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575425941	JMQCDOYAULJZOG-NEPJUHHUSA-N	379.412	-1.072	0	40	GAAB	
Cc1nc(C(=O)NC[C@H]2OC[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)co1	2037977916	XOBSHYATKUBPJS-VCDKRKBESA-N	389.372	-1.203	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@H](n1cnc3nc[nH]c(=O)c31)[C@H]2OC(C)=O	36644236	LQPLXQGQINRMSB-VITBEWHZSA-N	378.297	-1.194	0	40	GAAB	
C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	35131379	JVTMTFMMMHAPCR-MRVWCRGKSA-N	392.460	-1.106	0	40	GAAB	biogenic
CN(C)CC(=O)N1CCN(C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1	69950373	JBKBIJCISZCYPY-UHFFFAOYSA-N	391.432	-2.334	0	40	GAAB	
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Br)c(=O)n1C	5760555	VRAGVWXGEVYCGU-BCROTXFESA-N	396.194	-2.237	0	40	GAAB	
N[C@@H]1N=CN[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H]2O[Sn]O[C@H]21	263606618	RBSLPHLABCKFJJ-ZOAHJRIGSA-N	387.972	-3.023	0	40	GAAB	
CCC[C@H](O)[C@H](O)/C=C/C1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@H](O)[C@@H]1O	1772591367	VQWGPODDCMJNCY-CQXMBEHGSA-N	388.457	-1.252	0	40	GAAB	
COc1ccc(OC)c(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	575420568	CVCXRODLTXHENJ-NEPJUHHUSA-N	395.455	-1.155	0	40	GAAB	
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c(=O)[nH]c1=O	38496188	PLVDDNNLEWFJNQ-JXOAFFINSA-N	384.126	-1.593	0	40	GAAB	
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21	66331858	JNNGEAWILNVFFD-ZKKGAOTMSA-N	376.358	-2.239	0	40	GAAB	biogenic,in-vitro
CC(C)OC[C@H](O)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	4721740	KKNDIJWBRLPSFF-GFCCVEGCSA-N	380.449	-1.039	0	40	GAAB	
S=C1NCCOCCNC(=S)NCCOCCOCCOCCN1	8855155	RHQGMBHPBDHWGY-UHFFFAOYSA-N	380.536	-1.005	0	40	GAAB	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2572100	SIKRQBHORYFZFT-RMIALFOJSA-N	394.428	-1.139	0	40	GAAB	in-vitro
CS(=O)(=O)N1CCC(C(=O)NCCn2c(=O)[nH]c3ncccc3c2=O)CC1	225795265	HYIYAAVKCQAVQV-UHFFFAOYSA-N	395.441	-1.127	0	40	GAAB	
C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	28538287	VLCHQFXSBHIBRV-NJPMDSMTSA-N	376.358	-2.095	0	40	GAAB	biogenic,in-vitro
Nc1nc2c(nc(OCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	82145126	RNSGUQLXDMZREX-JDTTZNEISA-N	389.368	-1.108	0	40	GAAB	in-vitro
CC(=O)NC[C@@]1(O)COCCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C1	257283493	OYORDDMWHMGLEC-KRWDZBQOSA-N	377.401	-1.006	0	40	GAAB	
O=C(NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)[C@H]1CCCNC1	205933852	YCZPXRQPDCXTIO-LPEHRKFASA-N	391.406	-1.864	0	40	GAAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCC(F)(F)F)n(C)c1=O	6371051	BJSGJFYFNRYPPL-UHFFFAOYSA-N	377.279	-1.345	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(CO)=CC[C@@H]12	59585773	IBFYXTRXDNAPMM-WBBDDUJZSA-N	388.369	-2.229	0	40	GAAB	biogenic,in-vitro
COc1ccc(C(=O)N[C@@H]2C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]2O)cc1	3838797	BQPLHKYKKYADGA-IIAWOOMASA-N	377.397	-1.163	0	40	GAAB	biogenic,in-vitro
CS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@]3(CCSC3)C2=O)CC1	28073963	GKBPSLASACFVLJ-ZDUSSCGKSA-N	376.460	-1.482	0	40	GAAB	
CCOC(=O)C(=O)N1CCN([C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)CC1	97002255	HBTJNBBJLSXNRN-OLZOCXBDSA-N	389.474	-1.272	0	40	GAAB	
Nc1nc(S)c2ncn([C@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2n1	5743118	BPZXYEUJBFHASJ-HFXAWCPLSA-N	379.291	-1.574	0	40	GAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O	38192471	LMXOHSDXUQEUSF-SMKPNTNISA-N	381.393	-2.063	0	40	GAAB	
COCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC(N)=O)c(=O)n2C	12231877	WHKPZSAMKOKVAD-UHFFFAOYSA-N	375.389	-1.169	0	40	GAAB	
CN1CCN(C[C@@]2(O)CCCN(C(=O)CN3CCN(CCO)CC3)CC2)CC1	257242465	ICRKANZTUTWDSP-HXUWFJFHSA-N	397.564	-1.413	0	40	GAAB	
O=C(O)CCN1C(=O)[C@H]2C3C=CC([C@@H]2C1=O)[C@H]1C(=O)N(CCC(=O)O)C(=O)[C@H]31	4012800	YSBXBRVNFWEUCH-HBUPXYLZSA-N	390.348	-1.046	0	40	GAAB	
COc1ccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@H]2O)c(OC)c1	575426577	WKIJJMXPRXJOQB-NWDGAFQWSA-N	394.471	-1.189	0	40	GAAB	
CCOC(=O)C(=O)N1CCN([C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)CC1	97002249	HBTJNBBJLSXNRN-CHWSQXEVSA-N	389.474	-1.272	0	40	GAAB	
CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5224441	GWZWJYSFWAOCJZ-HKUMRIAESA-N	388.304	-1.000	0	40	GAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2NC(=O)C(F)(F)F)c(=O)[nH]1	169748268	DWVVZCNIKDWTEY-DXTOWSMRSA-N	378.267	-2.001	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	3882100	IBFYXTRXDNAPMM-FDAPFYAOSA-N	388.369	-2.229	0	40	GAAB	
NC(=O)[C@@H]1CN(C(=O)CCN2C(=O)COCC2=O)CCN1Cc1ccccc1	257230808	GEALZSFZKZVQIJ-HNNXBMFYSA-N	388.424	-1.040	0	40	GAAB	
O=C(CCn1ccc(=O)[nH]c1=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1	96124272	ZIPXFCJWUOWZPC-UHFFFAOYSA-N	397.399	-1.354	0	40	GAAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21	253475995	FBKUHPAPHARZHG-JXUBOQSCSA-N	397.500	-1.746	0	40	GAAB	
CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9600352	LXWZZSFCZOFYML-ZDUSSCGKSA-N	385.398	-1.333	0	40	GAAB	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@H]2C(=O)[C@H]3[C@H](C(=O)OC)[C@H](C(=O)OC)[C@@H]3C(=O)[C@H]12	5813226	ABROGWXICUPYEM-ALURDMBKSA-N	396.348	-1.213	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]1CC[C@@]2(C)O	31156311	XBGJTRDIWPEIMG-KYMQPQHFSA-N	390.385	-2.007	0	40	GAAB	biogenic,in-vitro
CO[C@@H]1CN(C(=O)c2ccnnc2)C[C@@H](O)[C@H](O)CCCOC[C@@H](O)[C@H]1O	2037972675	YGFNQTGJTNCUGK-OXGONZEZSA-N	385.417	-1.812	0	40	GAAB	
Cn1c(N)c(C(c2ccccc2)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O	4018784	PYHIELQPCATJBF-UHFFFAOYSA-N	398.423	-1.174	0	40	GAAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	225701292	FBKUHPAPHARZHG-IMSYWVGJSA-N	397.500	-1.746	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]1C[C@H](O)[C@@H]2C	4268368	AMBQHHVBBHTQBF-ZWTYCWAMSA-N	390.385	-2.151	0	40	GAAB	biogenic,in-vitro
CC(C)[C@H](NC(=O)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N12)C(=O)O	257303179	SGCQGQPJLNSSAR-XJCZFWRVSA-N	378.403	-3.061	0	40	GAAB	
CCN(C(=O)CN1CCNC(=O)[C@@H]1CC(=O)OC)[C@H]1CCS(=O)(=O)C1	21576752	DZWIBDPGZSJIAB-RYUDHWBXSA-N	375.447	-1.615	0	40	GAAB	
Nc1ncnc2ncn(C[C@H]3OC[C@@H](NC(=O)c4cscn4)[C@H](O)[C@@H]3O)c12	2037978083	XJXQBTOUQOMTLJ-NXNXALQLSA-N	391.413	-1.216	0	40	GAAB	
C[C@@H](NC(=O)[C@]1(O)C[C@H](NC(=O)NC2CCCCC2)[C@@H](O)[C@H](O)C1)C(N)=O	3838738	PAZLVYJYBDDTHF-OYUDGZIASA-N	386.449	-1.776	0	40	GAAB	biogenic,in-vitro
Cc1nc(O)nc(O)c1/C=C\C(=O)N[C@H](CO)C[S@@](=O)C[S@](C)=O	104187566	ZIMCIWWBWLSQCN-ORGDAMOCSA-N	377.444	-1.229	0	40	GAAB	
CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	15328686	HVXAFPGBOSGDEW-SNVBAGLBSA-N	379.460	-1.328	0	40	GAAB	
Cn1cc(I)c(=O)n(CC(=O)N2CCNC(=O)C2)c1=O	93905172	YWRIQEHSCPWBLO-UHFFFAOYSA-N	392.153	-1.890	0	40	GAAB	
CN(CC(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1)S(C)(=O)=O	225597525	JZWQIAUHAJQOKT-UHFFFAOYSA-N	393.491	-1.466	0	40	GAAB	
CC[C@H](C)CO[C@H]1O[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	514287955	QGZWEFZSPCYRKL-IPFMOZHVSA-N	382.406	-2.688	0	40	GAAB	biogenic,in-vitro
CC(=O)N[C@@H]1[C@H](Oc2n[nH]c(=O)c3c(N)cccc23)O[C@@H](CO)[C@H](O)[C@@H]1O	15022261	YLCXXNRWYKEOPP-JAZUZQGESA-N	380.357	-2.172	0	40	GAAB	
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(Br)c(=O)n1C	5760558	VRAGVWXGEVYCGU-BDYQZXKHSA-N	396.194	-2.237	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@H](n1cnc3nc[nH]c(=O)c31)[C@@H]2OC(C)=O	36644237	LQPLXQGQINRMSB-TUYISWAISA-N	378.297	-1.194	0	40	GAAB	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O	95868321	DLGJWSVWTWEWBJ-PTIWMSMWSA-N	379.318	-4.007	0	40	GAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](NC(=O)[C@H](N)CCC(=O)O)[C@@H]1O	4830521	BISOTIWDXUTHGX-ZFDYCRIMSA-N	395.376	-2.664	0	40	GAAB	
CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1	9600413	BYAGQGXFCOAQMH-CYBMUJFWSA-N	387.414	-1.087	0	40	GAAB	
Cn1cnc2c1c(=O)n(CC(=O)NCCc1nnc3ccccn13)c(=O)n2C	11545991	CANZGANGWMQPJB-UHFFFAOYSA-N	382.384	-1.165	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1CC[C@]2(C)O	105153547	XBGJTRDIWPEIMG-WDAXRBQVSA-N	390.385	-2.007	0	40	GAAB	biogenic,in-vitro
Nc1nc(=O)c2ncn(COCCOCn3cnc4c(=O)nc(N)[nH]c43)c2[nH]1	206174961	QPOMYCBJDYQVEA-UHFFFAOYSA-N	388.348	-1.635	0	40	GAAB	in-vitro
O=S1(=O)CCCS(=O)(=O)C1CC1S(=O)(=O)CCCS1(=O)=O	4963792	VCAKSRAHIFJXFJ-UHFFFAOYSA-N	380.487	-1.505	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](OCCN2C(=O)c3ccccc3C2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O	5017106	MDZVGYXIHPWDNV-AIANZEFSSA-N	394.380	-1.757	0	40	GAAB	
CC(=O)N1CCN(C[C@@]2(O)CCCN(C(=O)CNS(C)(=O)=O)CC2)CC1	257259335	KXVVUHLZBWENBI-MRXNPFEDSA-N	390.506	-1.557	0	40	GAAB	
N=C(N)NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)NCC(=O)O	95871167	UQGBFLOYPRKSRP-LBPRGKRZSA-N	392.416	-1.635	0	40	GAAB	
CC(=O)OC[C@@H]1OC[C@](OC(C)=O)(N2C=N[C@@H]3C(=O)NC=N[C@@H]32)[C@@H]1OC(C)=O	245240260	OZQYDSPHYVRXFI-ZHMBSYLPSA-N	396.356	-1.664	0	40	GAAB	
C[C@@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	21992897	JNNGEAWILNVFFD-YUNZMENISA-N	376.358	-2.239	0	40	GAAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NC(=O)c2ccccc2)n(C)c1=O	12823896	WMZLAOQHIRKDEQ-UHFFFAOYSA-N	399.363	-1.067	0	40	GAAB	
COCCn1nc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)ccc1=O	49590044	FJUXOMXKRMIMLV-ZDUSSCGKSA-N	384.458	-1.165	0	40	GAAB	
N[C@@H]1N=CN[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H]2O[Sn]O[C@@H]21	263606616	RBSLPHLABCKFJJ-QQOMQZSASA-N	387.972	-3.023	0	40	GAAB	
CC(=O)N[C@]1(O)[C@H](O)O[C@H](CO[C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)[C@@H](O)[C@H]1O	1570006157	QHNVYQVNGPNWRK-VAUGZGFMSA-N	383.350	-4.904	0	40	GAAB	
CN(C)c1nc(O[C@H]2[C@H]([C@H](O)CO)O[C@@H]3OC(C)(C)O[C@@H]23)nc(N(C)C)n1	5648771	AWLCDOOEMDONLZ-WTPMCQDGSA-N	385.421	-1.019	0	40	GAAB	
CCOC(=O)[C@@H]1CN(CCCN2C[C@@H](C(=O)OCC)C(=O)C2=O)C(=O)C1=O	4722989	IFWPNTJAGXCKEW-GHMZBOCLSA-N	382.369	-1.442	0	40	GAAB	
OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3ncccn3)CC2)[C@@H]1O	20465090	YAVBUBMVKXFRPI-VSZNYVQBSA-N	393.488	-1.144	0	40	GAAB	biogenic,in-vitro
COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c(OC)c1	216303494	JOUTXQPHNOCSOW-LBKYZSNHSA-N	385.369	-1.196	0	40	GAAB	
CC12CN3CC(c4ccccc4)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O	19327385	TWMLWLLOSIGKEL-OGZZYFCNSA-N	392.452	-2.093	0	40	GAAB	
NC(=O)c1ccc2ccn(C[C@@]3(O)CN(C(=O)COCC(=O)O)C[C@@H]3O)c2n1	257224407	FBSBPVFDIBHHHW-YVEFUNNKSA-N	392.368	-1.829	0	40	GAAB	
O=C1NC[C@H]2CN(S(=O)(=O)c3ccc4c(c3)C(=O)NCC4)CCN2C1=O	79111870	YFIICVKOHCWOLW-NSHDSACASA-N	378.410	-1.696	0	40	GAAB	
NCCCC[C@@H](N)C(=O)N[C@H]1[C@H](O)[C@@H](n2cnc3c(N)ncnc32)O[C@H]1CO	4824654	GDNSTKKYGPZUAC-QDFKUBBDSA-N	394.436	-2.400	0	40	GAAB	
C[C@H]1CCN(S(=O)(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)C1	95465722	KCGJLOZVHXDNKM-AWEZNQCLSA-N	395.551	-1.317	0	40	GAAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CC[C@H](N3C(=O)COC3=O)C2)n(C)c1=O	225702273	BAPFACILCHUEJN-VIFPVBQESA-N	390.356	-1.987	0	40	GAAB	
CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1	9600504	IMNFGLQRCMTIFP-NSHDSACASA-N	390.487	-1.111	0	40	GAAB	
Cn1c(=O)c2nc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)[nH]c2n(C)c1=O	1554502530	ILIIKKBGEZACLG-SSDOTTSWSA-N	387.443	-1.644	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]1C[C@@H](O)[C@@H]2C	4268364	AMBQHHVBBHTQBF-ZBCSOUIKSA-N	390.385	-2.151	0	40	GAAB	biogenic,in-vitro
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	25027780	AJSSCBTWIURNFJ-NSHDSACASA-N	389.368	-1.864	0	40	GAAB	
C[C@@H](NC(=O)[C@H]1N2C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2SC1(C)C)C(N)=O	257265365	LYJNEDITEJCLSC-ASLVIVTRSA-N	377.419	-3.518	0	40	GAAB	
CN1C(=O)[C@H](NC(=O)C(=O)NC[C@@H](O)CN2CCOCC2)c2ccccc21	44901655	PJDGGXXDRNMEGV-IUODEOHRSA-N	376.413	-1.370	0	40	GAAB	
COC(=O)C1CCN(S(=O)(=O)N2CCOC[C@@H]2CNS(C)(=O)=O)CC1	599505910	COTJDNVQCOIWQW-LBPRGKRZSA-N	399.491	-1.634	0	40	GAAB	
CCCn1c(N)c(C(=O)CN2CCC[C@@H](NS(C)(=O)=O)C2)c(=O)[nH]c1=O	32916289	UZMJGPYKRHPTFG-SNVBAGLBSA-N	387.462	-1.275	0	40	GAAB	
O=C(N[C@@H]1CO[C@H](Cn2cc(F)c(O)nc2=O)[C@@H](O)[C@H]1O)c1ccnc(O)c1	1615119936	RBCLXLMPCINTGU-VCDKRKBESA-N	396.331	-1.892	0	40	GAAB	
Cc1nc(C(=O)N[C@@H]2CO[C@H](Cn3c(C)cc(O)nc3=O)[C@@H](O)[C@H]2O)co1	1615121946	WZIOEUNGXDMGRF-QIRAZROLSA-N	380.357	-1.527	0	40	GAAB	
Nc1nc(I)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	2379143	MGEBVSZZNFOIRB-GIMIYPNGSA-N	393.141	-1.375	0	40	GAAB	
O=C(CN1CCN(C(=O)[C@@H]2CC[C@@H](C3CC3)N2)CC1)N[C@H]1CCS(=O)(=O)C1	653121179	OQNQGQUUVGFZEI-JYJNAYRXSA-N	398.529	-1.036	0	40	GAAB	
O=C(NCNC(=O)N[C@@]1(CO)NC(=O)NC1=O)N[C@@]1(CO)NC(=O)NC1=O	1772490920	GAZOQRUEIUBTNF-QWRGUYRKSA-N	388.297	-5.402	0	40	GAAB	
COc1cc(C[C@H](N)C(=O)O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	575346547	VHVGMWZZADCFSJ-CLCXIOAUSA-N	387.341	-2.079	0	40	GAAB	in-vitro
O=C(C[C@@H](NCCCN1CCOCC1)C(=O)O)NCCCN1CCOCC1	16778882	QNHQWDWZAWKDMP-MRXNPFEDSA-N	386.493	-1.020	0	40	GAAB	
CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccccc2)CC1	20465140	PDVDYSPOHZOMMH-LTIDMASMSA-N	385.486	-1.299	0	40	GAAB	biogenic,in-vitro
CC(=O)N[C@@H]1[C@H](OCCN2C(=O)c3ccccc3C2=O)O[C@H](CO)[C@H](O)[C@@H]1O	245241653	MDZVGYXIHPWDNV-SUKQMUEJSA-N	394.380	-1.757	0	40	GAAB	
OCc1nnn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1CO	1072417	IINXSQKRNAISOE-UHFFFAOYSA-N	378.393	-1.890	0	40	GAAB	
O=C(O)CCN1C(=O)[C@@H]2C3C=CC([C@H]2C1=O)[C@H]1C(=O)N(CCC(=O)O)C(=O)[C@H]31	4012797	YSBXBRVNFWEUCH-RAMBHLAJSA-N	390.348	-1.046	0	40	GAAB	
CCN1C(=O)C(=O)N(CC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)C1=O	11392801	VIGQQYVHKIAIOV-UHFFFAOYSA-N	379.373	-1.221	0	40	GAAB	
COC(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c(OC)c1	62725174	JOUTXQPHNOCSOW-GHYKFQNRSA-N	385.369	-1.196	0	40	GAAB	
CC(=O)N1CCN(C[C@]2(O)CCCN(C(=O)CNS(C)(=O)=O)CC2)CC1	257259334	KXVVUHLZBWENBI-INIZCTEOSA-N	390.506	-1.557	0	40	GAAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1C(N)=O	27338037	NQSIEYAYPKTMHZ-UHFFFAOYSA-N	385.446	-1.118	0	40	GAAB	
Cc1ccc(C(=O)N[C@@H]2CO[C@H](Cn3ccc(O)nc3=O)[C@@H](O)[C@H]2O)cn1	1615117746	CBIVSRZBEXIFME-RJZRQDKASA-N	376.369	-1.428	0	40	GAAB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)CNC(=O)OCc2ccccc2)[C@@H]1O	4900922	IDQIBTHJGXCMII-BPKBQXTESA-N	384.385	-1.517	0	40	GAAB	
O=CN1CCN(c2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1	17208752	ZVKIXNVZKYYSCC-GCDPNZCJSA-N	380.361	-2.991	0	40	GAAB	
Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)N3CCOCC3)n(C)c2n(C)c1=O	33114974	WXKITURDVYUIMS-UHFFFAOYSA-N	399.429	-2.007	0	40	GAAB	
Cc1cn2nc(C(=O)NC[C@]3(c4nccn4C)NC(=O)NC3=O)cc2c(=O)[nH]1	1616035217	RLCMHHPIGOBHLK-MRXNPFEDSA-N	384.356	-1.471	0	40	GAAB	
Cn1cncc1C(=O)N[C@@H]1CO[C@H](Cn2cc(F)c(O)nc2=O)[C@@H](O)[C@H]1O	1615121287	UQNXMIFPHPCLIV-KXGXSXBTSA-N	383.336	-2.259	0	40	GAAB	
C[C@H](C(=O)O)[C@@H](Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C(=O)O	5492927	HWVUUTNORPSCNF-QXOTZUAISA-N	397.344	-1.976	0	40	GAAB	
NCCCC[C@@H](N)C(=O)N[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	4824650	GDNSTKKYGPZUAC-RLHKTWEUSA-N	394.436	-2.400	0	40	GAAB	
O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3COC3)C2)C1=O	225395025	RREGSFHGKUDQFE-CABCVRRESA-N	392.456	-1.744	0	40	GAAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	38393773	KGSIOYQZUFTKHO-ICIGWGHZSA-N	383.350	-5.253	0	40	GAAB	in-vitro
CC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)NCC(=O)O)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1	6232649	QCBKOFMARPFBBC-KSFQGOMNSA-N	388.373	-1.300	0	40	GAAB	
Cn1c(N)c(C(=O)COC(=O)c2ccc(OCC(N)=O)cc2)c(=O)n(C)c1=O	18820800	JTHGRJKCKKPAQY-UHFFFAOYSA-N	390.352	-1.430	0	40	GAAB	
O=C(Cc1ccc(-n2cnnn2)cc1)NCC(=O)N[C@H]1CCS(=O)(=O)C1	53013422	WZYDMGWRTDBNFE-LBPRGKRZSA-N	378.414	-1.376	0	40	GAAB	
CCCC12CN3CC(CCC)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O	19323229	NVVUTFHBWBIRLZ-SMSOKTROSA-N	386.489	-1.465	0	40	GAAB	biogenic
CC(=O)N[C@H]1[C@@H](OC2=C[C@@H]3OC(=O)C=C(C)[C@@H]3C=C2)O[C@H](CO)[C@H](O)[C@@H]1O	32594422	LLFCSUYBSLLXPO-OYXXGHGKSA-N	381.381	-1.112	0	40	GAAB	
CN(C)CCn1nnnc1SC[C@@H]1CS[C@@H]2[C@H](N)C(=O)N2[C@@H]1C(=O)O	584578789	ZPVMFSAZTVIFLR-QCBRBAQYSA-N	387.491	-1.361	0	40	GAAB	
O=C(N[C@H]1CCS(=O)(=O)C1)OCCOC(=O)N[C@@H]1CCS(=O)(=O)C1	13301099	PXXCTNDLYZCAFC-AOOOYVTPSA-N	384.432	-1.187	0	40	GAAB	
CC1(C)O[C@@H]2O[C@H](C(=O)NCC(=O)NCC(=O)O)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1	13451894	QCBKOFMARPFBBC-FGPLHTHASA-N	388.373	-1.300	0	40	GAAB	
O=S1(=O)CCOCCOCCS(=O)(=O)NCCOCCOCCN1	12363427	UEXZYFFMPLFIAI-UHFFFAOYSA-N	390.480	-2.095	0	40	GAAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCO)cc1	4338592	SUPSVHDQJWZXQR-AWEZNQCLSA-N	385.442	-1.043	0	40	GAAB	
NCCCCCCNc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	103133647	LLZUUOCTFORBDZ-CKRXIKOQSA-N	382.421	-1.338	0	40	GAAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	225701378	FBKUHPAPHARZHG-XFWSIPNHSA-N	397.500	-1.746	0	40	GAAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCCN2CCOCC2)C1	585291342	NVBXMSGMNGQLLK-SJORKVTESA-N	385.486	-1.295	0	40	GAAB	
CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2cccs2)CC1	20465137	SRLSEYJDTFMBOK-PAPYEOQZSA-N	391.515	-1.237	0	40	GAAB	biogenic,in-vitro
CCC(=O)N[C@@H]1CO[C@H](Cn2cnc3c(=O)n(C)c(=O)n(C)c32)[C@@H](O)[C@H]1O	1615120032	JNGYXGPFDVMEQY-MNUQUWEESA-N	381.389	-2.551	0	40	GAAB	
C[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	8723613	MJPKJWNUGXVTOL-VIFPVBQESA-N	396.381	-1.246	0	40	GAAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC3(CC1)NC(=O)NC3=O)c(=O)n2C	12559243	OIRKFWRKPGWLHY-UHFFFAOYSA-N	389.372	-2.366	0	40	GAAB	
CCn1cc(C(=O)NCC(=O)NC[C@H](O)CO)c(=O)c2cc3c(cc21)OCO3	9305316	HOBLOHTURIALKQ-JTQLQIEISA-N	391.380	-1.051	0	40	GAAB	
CN1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1	5224212	HDCQGHNJHFUBMS-OJPPFWEXSA-N	381.393	-2.935	0	40	GAAB	
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(Br)c(=O)n1C	5760557	VRAGVWXGEVYCGU-DPWWFHJDSA-N	396.194	-2.237	0	40	GAAB	
N[C@@H](O)COCCOCCOCCOCCOCCOCCOCCO	145657423	YBEHUBYEUMMBEN-INIZCTEOSA-N	385.454	-1.628	0	40	GAAB	
CNCC(=O)N1CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC1	643586034	QVCPIVIDLGIZJY-BQFCYCMXSA-N	389.493	-1.180	0	40	GAAB	
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3[nH]c(=O)c(=O)[nH]c3c1)c(=O)n2C	10192038	ZHVLURHJWAGLLM-UHFFFAOYSA-N	397.351	-1.398	0	40	GAAB	
COC(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c(OC)c1	62725172	JOUTXQPHNOCSOW-JBXGNFEISA-N	385.369	-1.196	0	40	GAAB	
Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	22061438	MGEBVSZZNFOIRB-GFRUICAKSA-N	393.141	-1.375	0	40	GAAB	in-vitro
Nc1nc2c(nc(NCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16029704	NFPWPUKNJIRZPK-ADGXKJENSA-N	388.384	-1.075	0	40	GAAB	biogenic
O=C(O)C[C@H]1O/C(=C\CO)[C@H](C(=O)O)N1C(=O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21	77285948	WDFKSRMFLRKPLO-BJBUEPEESA-N	398.324	-2.191	0	40	GAAB	in-vitro
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)[C@@H](O)C[C@@H]12	4268365	AMBQHHVBBHTQBF-FUVABLKESA-N	390.385	-2.151	0	40	GAAB	biogenic,in-vitro
O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	20111426	NSJDMSBFUJXXCX-OXUWNYNTSA-N	396.404	-3.155	0	40	GAAB	
CS(=O)(=O)CC[C@@H]1NC(=O)N(CN2CCN(c3ncccn3)CC2)C1=O	12979395	OTBJKBSAVYPZMT-LBPRGKRZSA-N	382.446	-1.089	0	40	GAAB	
CCN(CC)C(=O)N1CCN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1	36383414	CZWMJWBVXUGQOB-UHFFFAOYSA-N	380.449	-1.072	0	40	GAAB	
CC(=O)OC[C@@H]1OC[C@](OC(C)=O)(N2C=N[C@@H]3C(=O)NC=N[C@H]32)[C@@H]1OC(C)=O	245240258	OZQYDSPHYVRXFI-JHZZJYKESA-N	396.356	-1.664	0	40	GAAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O	575426174	NTVDPIDAVAWQHR-VXGBXAGGSA-N	393.439	-1.166	0	40	GAAB	
C[C@H](OC(=O)Cn1ncn(C)c1=O)C(=O)N1CCN(c2ncccn2)CC1	95466547	NLFOTYOTSMMDHQ-LBPRGKRZSA-N	375.389	-1.348	0	40	GAAB	
CC(=O)N1CCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1	585291291	NBLKQUNMIUZXCW-SJORKVTESA-N	383.470	-1.053	0	40	GAAB	
CO[C@@H]1CN(C(=O)c2cnccn2)C[C@@H](O)[C@H](O)CCCOC[C@@H](O)[C@H]1O	2037972678	YTASJKGCMUEJAO-OXGONZEZSA-N	385.417	-1.812	0	40	GAAB	
CC(=O)OC[C@@H]1O[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	65748741	PAOSLUFSNSSXRZ-HDPDYAQISA-N	384.334	-4.825	0	40	GAAB	
COCC(=O)NC[C@]1(O)COCCN(C(=O)CCc2c(C)nc(N)nc2C)C1	257337029	YRBKTVVYAURSQB-GOSISDBHSA-N	395.460	-1.039	0	40	GAAB	
Cn1ccnc1[C@]1(CNC(=O)c2ccc(S(N)(=O)=O)cn2)NC(=O)NC1=O	1616034909	DSMHKXNPLNVSHX-AWEZNQCLSA-N	393.385	-2.073	0	40	GAAB	
CS(=O)(=O)N1CCN(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1	28071800	CFXTXHBHIGBELE-UHFFFAOYSA-N	386.430	-1.176	0	40	GAAB	
C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O	263620913	PVTHJAPFENJVNC-YFTLYUFHSA-N	379.366	-4.328	0	40	GAAB	
COC(=O)Cn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C	9243063	JZGOPEOXGHPFFU-UHFFFAOYSA-N	392.416	-1.696	0	40	GAAB	
Cn1ccc(C(=O)N[C@@H]2CO[C@H](Cn3cnc4c(O)ncnc43)[C@@H](O)[C@H]2O)n1	1615123296	SXBWBIADJQGBPZ-VCDKRKBESA-N	389.372	-1.815	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1C(=O)C[C@H]2C	1531589	HLXRWTJXGMHOFN-LJYPSOQWSA-N	388.369	-1.943	0	40	GAAB	
Cn1cnc(S(=O)(=O)N2CCO[C@@]3(COCCN(S(C)(=O)=O)C3)C2)c1	2055812537	SZUUJTRQMPFDDL-CYBMUJFWSA-N	394.475	-1.528	0	40	GAAB	
Oc1nnc(SC[C@@H](O)[C@H](O)CSc2nnc(O)nc2O)c(O)n1	334160984	QCQRWKIWTYJRLR-QWWZWVQMSA-N	376.376	-1.515	0	40	GAAB	
COc1ccc(S(=O)(=O)N2CCN(c3nn(C)c(=O)n(C)c3=O)CC2)cc1	9959931	ZWKAIAXOSYWHBR-UHFFFAOYSA-N	395.441	-1.002	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1OC1=C[C@H]2OC(=O)C=C(C)[C@H]2C=C1	35052810	LLFCSUYBSLLXPO-PIJGTTDRSA-N	381.381	-1.112	0	40	GAAB	
COc1ccc(OC)c(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	575420574	CVCXRODLTXHENJ-RYUDHWBXSA-N	395.455	-1.155	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]1O[C@H](n1cnc3c(=O)nc(O)[nH]c31)[C@@H]2OC(C)=O	30835802	KIADEQNQSFCQGC-LGMRYKSHSA-N	394.296	-1.489	0	40	GAAB	
CC(=O)OC[C@@H]1OC[C@](OC(C)=O)(N2C=N[C@@H]3C(=O)NC=N[C@@H]32)[C@H]1OC(C)=O	226348846	OZQYDSPHYVRXFI-GRYWWWGRSA-N	396.356	-1.664	0	40	GAAB	
NC(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2	9689794	YAYVYONVVVQESJ-ONGXEEELSA-N	386.382	-1.390	0	40	GAAB	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)CNC(=O)c1ccc2c(c1)OCO2	591089807	KPZXEMPOBAJWMY-GFCCVEGCSA-N	390.396	-1.002	0	40	GAAB	
CCCC12CN3CC(CCC)(CN(C1)C3[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O	19323231	NVVUTFHBWBIRLZ-DHEWMHCZSA-N	386.489	-1.465	0	40	GAAB	
O=C(O)CC[C@@H](NC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O	58123326	WDGMFAPGDZPKQH-HTQZYQBOSA-N	376.318	-1.365	0	40	GAAB	
Cn1cc(C(=O)N2CC3(C2)CS(=O)(=O)[C@@H](CN2CCOCC2)CO3)cn1	2332242963	PCHIXNIXHDPYDZ-AWEZNQCLSA-N	384.458	-1.240	0	40	GAAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)cc1C(N)=O	12906880	OFVHACYAFJLYKC-UHFFFAOYSA-N	393.425	-1.041	0	40	GAAB	
O=C(NCCCCCCNC(=O)N[C@@H](CO)C(=O)O)N[C@@H](CO)C(=O)O	16136309	WUBSWIDHCRRNAC-UWVGGRQHSA-N	378.382	-1.964	0	40	GAAB	
COC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1	61991204	JNXSIMBACYZUEN-COPLHBTASA-N	394.428	-1.439	0	40	GAAB	biogenic
Nc1nc2c(nc(NCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	8740161	NFPWPUKNJIRZPK-SDBHATRESA-N	388.384	-1.075	0	40	GAAB	biogenic
CN1[C@H]2OC(C3O[C@@H]4[C@@H](O3)N(C)S(=O)(=O)N4C)O[C@H]2N(C)S1(=O)=O	18206312	QEGUSJJJVJHYON-FWKRNZJQSA-N	386.408	-2.719	0	40	GAAB	
Cn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)CCN)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O	585284464	FSPHTYVJJNJQJN-WVQJBOLRSA-N	394.432	-2.332	0	40	GAAB	
CC(=O)OC[C@H]1O[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	65748740	PAOSLUFSNSSXRZ-CPILJXNNSA-N	384.334	-4.825	0	40	GAAB	
COc1cccc(S(=O)(=O)CCN(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	95442027	JSBHCQKTYFGYFX-GJZGRUSLSA-N	393.483	-1.079	0	40	GAAB	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)C2=O	101998280	WOPHSSJTAPPKNL-CHSTZMOXSA-N	386.489	-1.753	0	40	GAAB	
O=NN(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)[C@H](Cc1c[nH]c2ccccc12)C(=O)O	5812414	SRNPMGDQUWLAEO-DRXUAVOGSA-N	395.368	-1.052	0	40	GAAB	
CC(=O)NC[C@]1(O)COCCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C1	257283494	OYORDDMWHMGLEC-QGZVFWFLSA-N	377.401	-1.006	0	40	GAAB	
COCC(=O)N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@@H](O)[C@H]1O	1615118158	LDVJUHZUSKYXGP-WAZAZEMKSA-N	379.369	-1.646	0	40	GAAB	
CCCC12CN3CC(CCC)(CN(C1)C3[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2=O	19323236	NVVUTFHBWBIRLZ-GGYGEDTJSA-N	386.489	-1.465	0	40	GAAB	
O=C1NC[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)C(=O)NCC4)CCN2C1=O	79111869	YFIICVKOHCWOLW-LLVKDONJSA-N	378.410	-1.696	0	40	GAAB	
COc1ccc(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575425942	JMQCDOYAULJZOG-NWDGAFQWSA-N	379.412	-1.072	0	40	GAAB	
CC(C)CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	8965840	WXPZZWNEOKULCJ-LLVKDONJSA-N	393.487	-1.082	0	40	GAAB	
Cn1c(N)c(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(=O)n(C)c1=O	9452063	KMUYTNRCSBYQSX-UHFFFAOYSA-N	399.363	-1.129	0	40	GAAB	
Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)NCCCN3CCOCC3)cnc21	71794503	DJGMEQUAIFIHTI-UHFFFAOYSA-N	383.430	-1.378	0	40	GAAB	
O=C(Cc1cccs1)N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O	1615121678	ONQBDIRSOVAIBC-HKCMKHECSA-N	381.410	-1.142	0	40	GAAB	
Cc1cn([C@H]2CN(C(=O)CC[C@@H](N)C(=O)O)C[C@H](O)C[C@]2(C)O)c(O)nc1=O	257240091	HRZVJZXWQPZDOD-RHPZDQPFSA-N	398.416	-1.665	0	40	GAAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCN)[C@@H]1CS(=O)(=O)C[C@@H]1O	575426163	NRVWTERJUQXGED-NEPJUHHUSA-N	392.455	-1.199	0	40	GAAB	
CN1C(=O)[C@H](NC(=O)C(=O)NC[C@H](O)CN2CCOCC2)c2ccccc21	44901652	PJDGGXXDRNMEGV-SWLSCSKDSA-N	376.413	-1.370	0	40	GAAB	
CC(=O)OC[C@@H]1OC[C@](OC(C)=O)(N2C=N[C@@H]3C(=O)NC=N[C@H]32)[C@H]1OC(C)=O	226348841	OZQYDSPHYVRXFI-SMSYFYOWSA-N	396.356	-1.664	0	40	GAAB	
CN1C=C(C(N)=O)[C@@H]2C[C@H](O)[C@@](NC(=O)CS(N)(=O)=O)(C(=O)O)[C@@H]2C1	3934003	VZRFZUPFQKSXPV-VPFIQFBESA-N	376.391	-3.474	0	40	GAAB	biogenic
Nc1nc(I)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	26504975	MGEBVSZZNFOIRB-FULWYAMNSA-N	393.141	-1.375	0	40	GAAB	
NC(=O)CCNC(=O)C1=C[C@@H](NS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1	4221816	YOEXNBZIKHLVCN-GIPNMCIBSA-N	389.455	-1.562	0	40	GAAB	biogenic,in-vitro
CCC[C@H](O)[C@H](O)/C=C/C1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@@H](O)[C@H]1O	1772591370	VQWGPODDCMJNCY-XIKSUMAXSA-N	388.457	-1.252	0	40	GAAB	
O=C(O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H]1C=C[C@]2(O)CO	71404493	HPWWQPXTUDMRBI-MSLSQPKDSA-N	390.341	-3.347	0	40	GAAB	in-man
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCNC2=O)C1=O	9477771	JHNGVQOGUPUEKJ-MRXNPFEDSA-N	384.356	-1.019	0	40	GAAB	
C[C@H](O)CN(CCN(CCN(C[C@@H](C)O)C[C@@H](C)O)C[C@@H](C)O)C[C@@H](C)O	22576485	LWMWZNOCSCPBCH-NNIGNNQHSA-N	393.569	-1.204	0	40	GAAB	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)c1ccc2c(c1)OCO2	591089808	KPZXEMPOBAJWMY-LBPRGKRZSA-N	390.396	-1.002	0	40	GAAB	
COc1cc(C[C@H](N)C(=O)O)ccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	1569995247	VHVGMWZZADCFSJ-ZGCSLHBESA-N	387.341	-2.079	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](OCCN2C(=O)c3ccccc3C2=O)O[C@H](CO)[C@@H](O)[C@@H]1O	245241652	MDZVGYXIHPWDNV-KQVLKZGSSA-N	394.380	-1.757	0	40	GAAB	
CCS[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2c(S)ncnc21	5004631	KXAKPQRPMXMMAK-ABDJVACUSA-N	376.460	-1.197	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@H]2C	253389203	AMBQHHVBBHTQBF-KQCYYMTHSA-N	390.385	-2.151	0	40	GAAB	biogenic,in-vitro
O=S(=O)(N1CCOCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	28051416	CUMAYYQTVLFUPN-UHFFFAOYSA-N	384.480	-2.242	0	40	GAAB	
Cc1cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1CCN1CCOCC1	22615636	NTQYRAXCLZSNBJ-UHFFFAOYSA-N	389.416	-1.725	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)C(=O)C[C@@H]12	67912740	LPOVXLVQNSEZGE-LIDGZUEPSA-N	388.369	-1.943	0	40	GAAB	biogenic,in-vitro
N[C@@H](CC(=O)O)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1	643586368	OGZJNIHRLLQNNR-PGKPSXLWSA-N	378.422	-2.349	0	40	GAAB	
NC(=O)C[C@H](NC(=O)c1cccc(C(=O)N[C@H](CC(N)=O)C(=O)O)c1)C(=O)O	18058559	SHDQOPYXHHIBLD-AOOOYVTPSA-N	394.340	-2.197	0	40	GAAB	
CC(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C)CCCN	299754535	GUZSAGHLIHKDIF-ZYHUDNBSSA-N	387.437	-2.168	0	40	GAAB	
CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1cncn1C	2332242165	MQVQAIFIRPLERN-YDHLFZDLSA-N	398.489	-1.741	0	40	GAAB	
C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)CO)C[C@@H](C)O1	20533397	NNOKNVFDDHLUBH-GRYCIOLGSA-N	381.433	-1.604	0	40	GAAB	
O=C(O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@H]1C=C[C@]2(O)CO	71404492	HPWWQPXTUDMRBI-YBODVURXSA-N	390.341	-3.347	0	40	GAAB	in-man
CC(=O)N[C@@H]1[C@@H](OCCN2C(=O)c3ccccc3C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	5017102	MDZVGYXIHPWDNV-GLRLOKQVSA-N	394.380	-1.757	0	40	GAAB	
C[C]1C(=O)N[C@](C(=O)SC[C@H](NC(C)=O)C(=O)O)([C@@H](O)C(C)C)[C@H]1O	1560407457	BKVHCQSBRAYBAV-USXUVBGUSA-N	375.423	-1.324	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)[C@H](O)C[C@@H]12	4268363	AMBQHHVBBHTQBF-RQPFVBNVSA-N	390.385	-2.151	0	40	GAAB	biogenic,in-vitro
Cn1c(=O)c2cc(C(=O)N3CCC4(CC3)NC(=O)NC4=O)cnc2n(C)c1=O	12774264	ANMAVKOMUBWXDF-UHFFFAOYSA-N	386.368	-1.554	0	40	GAAB	
Cn1c(=O)c2[nH]c(SCC(=O)NCCCN3CCOCC3)nc2n(C)c1=O	16363702	QVQXDLIFJYUQTD-UHFFFAOYSA-N	396.473	-1.109	0	40	GAAB	
CC(C)(COC[C@@H](O)CN1CCNCC1)COC[C@@H](O)CN1CCNCC1	1857524237	JXVXHCIRKFBUPC-ROUUACIJSA-N	388.553	-1.422	0	40	GAAB	
NC(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2	9689792	YAYVYONVVVQESJ-KOLCDFICSA-N	386.382	-1.390	0	40	GAAB	
CO[C@@H]1CN(C(=O)c2cccnc2)C[C@@H](O)[C@H](O)CCCOC[C@@H](O)[C@H]1O	2037972630	KREHDMUKKWBNIM-WRQOLXDDSA-N	384.429	-1.207	0	40	GAAB	
CN1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)CC1	17139032	HDCQGHNJHFUBMS-OEINEHKASA-N	381.393	-2.935	0	40	GAAB	
Cn1cc(C(=O)N[C@@H]2CO[C@H](Cn3cc(F)c(O)nc3=O)[C@@H](O)[C@H]2O)cn1	1615122611	YWLSQFZNFBFOOO-WISYIIOYSA-N	383.336	-2.259	0	40	GAAB	
COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)NCCOC)[C@@H](O)[C@H]2O1	225516476	SSLXDPKAXRHQBB-PRSHDEELSA-N	375.422	-1.630	0	40	GAAB	biogenic,in-vitro
CN(C)c1nc(O[C@@H]2[C@H]([C@H](O)CO)O[C@@H]3OC(C)(C)O[C@@H]32)nc(N(C)C)n1	5648764	AWLCDOOEMDONLZ-IYKVGLELSA-N	385.421	-1.019	0	40	GAAB	
Cc1noc(CC(=O)N2C[C@@H]3O[C@H](C2)[C@H]2CN(CCN(C)C)S(=O)(=O)[C@H]32)n1	2055745724	WYPITKWEVSUWKZ-FOCJUVANSA-N	399.473	-1.278	0	40	GAAB	
COC(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)c(OC)c1	62725170	JOUTXQPHNOCSOW-CLBVLKOUSA-N	385.369	-1.196	0	40	GAAB	
O=C(Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)c1ccccc1	4534264	WZKJANWNNBJHRS-OBOQGBEESA-N	387.352	-1.017	0	40	GAAB	
CN(C(=O)CCCN)[C@H]1CC[C@@](O)(Cn2cnc3c(N)nc(N)nc32)[C@H](O)C1	257270365	MTXGNANYSRLWRC-WVQJBOLRSA-N	392.464	-1.168	0	40	GAAB	
CC(=O)OC[C@H]1OC[C@@](OC(C)=O)(N2C=N[C@H]3C(=O)NC=N[C@@H]32)[C@H]1OC(C)=O	35618515	OZQYDSPHYVRXFI-SSZWKKLZSA-N	396.356	-1.664	0	40	GAAB	
Nc1nc(I)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4758488	FJCGPOOOYFDJCM-FULWYAMNSA-N	393.141	-1.375	0	40	GAAB	
COc1ccc(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@H]2O)c(OC)c1	575426122	MZBRDMDMKVJSFY-VXGBXAGGSA-N	394.471	-1.270	0	40	GAAB	
NC(=O)C[C@@H]1NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC1=O	643559786	AJZGVXZNCCCJAM-QWRGUYRKSA-N	392.368	-1.872	0	40	GAAB	
CCOCCn1c(N2CCN(CC(=O)OC)CC2)nc2c1c(=O)[nH]c(=O)n2C	36370494	KXMBJVRQYQGBAQ-UHFFFAOYSA-N	394.432	-1.245	0	40	GAAB	
N[C@H](O)COCCOCCOCCOCCOCCOCCOCCO	145657646	YBEHUBYEUMMBEN-MRXNPFEDSA-N	385.454	-1.628	0	40	GAAB	
CCS[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2c(S)ncnc21	5004634	KXAKPQRPMXMMAK-BUXRITGLSA-N	376.460	-1.197	0	40	GAAB	
Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)N3CCCC3)n(C)c2n(C)c1=O	33274158	UWEGNECUJLYNQW-UHFFFAOYSA-N	383.430	-1.243	0	40	GAAB	
CS(=O)(=O)NC[C@H]1OC[C@@H](NCc2ccc(S(C)(=O)=O)cc2)[C@@H]1O	77264554	DOEFYKBDWYGMRN-MCIONIFRSA-N	378.472	-1.143	0	40	GAAB	biogenic,in-vitro
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	225701345	FBKUHPAPHARZHG-DOLQZWNJSA-N	397.500	-1.746	0	40	GAAB	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3OC[C@H](O)[C@@H](O)[C@H](O)CO)C2=O	19325251	NVAVFLCLCWQIOH-UHNHRENHSA-N	386.489	-1.140	0	40	GAAB	
CC[C@H](C)CO[C@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	514287957	QGZWEFZSPCYRKL-VHVPTRPQSA-N	382.406	-2.688	0	40	GAAB	biogenic,in-vitro
O=C(O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12	2060993653	ZVXWFPTVHBWJOU-BNDSQWMCSA-N	390.341	-3.347	0	40	GAAB	
CS(=O)(=O)NCCNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	12853698	HLVLFYSOPRRJCB-UHFFFAOYSA-N	391.471	-1.014	0	40	GAAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCO)[C@H]1CS(=O)(=O)C[C@@H]1O	575426173	NTVDPIDAVAWQHR-RYUDHWBXSA-N	393.439	-1.166	0	40	GAAB	
CC(=O)N[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H](CO[C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)O[C@H]1O	1570006153	QHNVYQVNGPNWRK-GWKUTFLUSA-N	383.350	-4.904	0	40	GAAB	
CC/C=C/[C@H](O)[C@H](N)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O	2061000109	LKFBUTTYLGSAGQ-AHOWHVDRSA-N	387.407	-2.716	0	40	GAAB	
O=C(O)c1cc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O	65356748	FYKJWPNWCJGLBP-DKQGBHPVSA-N	382.277	-1.238	0	40	GAAB	
COCC(=O)NC[C@]1(O)COCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1	257311729	UKTYDLKIROSVEU-CQSZACIVSA-N	376.435	-1.459	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@H](n1cnc3nc[nH]c(=O)c31)[C@H]2OC(C)=O	36644238	LQPLXQGQINRMSB-SEKJGCFDSA-N	378.297	-1.194	0	40	GAAB	
Nc1ncnc2c1ncn2C[C@H]1OC[C@@H](NC(=O)c2cnccn2)[C@H](O)[C@@H]1O	2037978065	UVVUAGSJJWSWNF-VCDKRKBESA-N	386.372	-1.882	0	40	GAAB	
Nc1nc2c(nc(OCc3ccccc3)n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	12318043	RNSGUQLXDMZREX-NYMYIZQJSA-N	389.368	-1.108	0	40	GAAB	
CC(=O)[C@H]1C(=O)C(=O)N(c2ccccc2N2C(=O)C(=O)[C@H](C(C)=O)C2=O)C1=O	102945086	QAQOETFTTKOZPD-RYUDHWBXSA-N	384.300	-1.018	0	40	GAAB	
COc1cccc(S(=O)(=O)CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	95442026	JSBHCQKTYFGYFX-CABCVRRESA-N	393.483	-1.079	0	40	GAAB	
Cn1ccnc1CN1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1	643913365	SPSRTGHOYDPNAM-JOCBIADPSA-N	387.477	-1.117	0	40	GAAB	
N[C@@H]1N=CN[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@H]2O[Sn]O[C@@H]21	263606615	RBSLPHLABCKFJJ-HJNIAWSESA-N	387.972	-3.023	0	40	GAAB	
C[C@H](NC=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O	4544775	MGTWSAMSPAJZLQ-CIUDSAMLSA-N	390.349	-3.852	0	40	GAAB	
O=C(O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12	2060993654	ZVXWFPTVHBWJOU-LKERZCBCSA-N	390.341	-3.347	0	40	GAAB	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O	19323200	WOPHSSJTAPPKNL-SMSOKTROSA-N	386.489	-1.753	0	40	GAAB	biogenic
COC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1	61991205	JNXSIMBACYZUEN-MJVIPROJSA-N	394.428	-1.439	0	40	GAAB	biogenic
O=C(N[C@@H]1CO[C@H](Cn2cc(Cl)c(O)nc2=O)[C@@H](O)[C@H]1O)c1ccccn1	1615116553	BZAWSBANGNUIPZ-FVCCEPFGSA-N	396.787	-1.084	0	40	GAAB	
O=c1[nH]c(=O)c2nc(OCc3ccccc3)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	4775790	VEPFANMEAWRAIX-XDYICZGBSA-N	390.352	-1.397	0	40	GAAB	
CN1[C@H]2OC(C3O[C@@H]4[C@@H](O3)N(C)S(=O)(=O)N4C)O[C@@H]2N(C)S1(=O)=O	18097818	QEGUSJJJVJHYON-ODANAHCNSA-N	386.408	-2.719	0	40	GAAB	
CCOCCn1c(N2CCN(CC(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952930	PZLUGHBIXQNZFW-UHFFFAOYSA-N	379.421	-1.933	0	40	GAAB	
O=C(N[C@@H]1CO[C@H](Cn2cc(F)c(O)nc2=O)[C@@H](O)[C@H]1O)C1CCOCC1	1615118795	NGDYZPIEAKIXBN-FVCCEPFGSA-N	387.364	-1.880	0	40	GAAB	
CN(C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1	4328821	NSUVABIAWPJUNC-CQSZACIVSA-N	384.458	-1.172	0	40	GAAB	
COC(=O)c1cc(=O)n2cnc3c(ncn3[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2c1	5492919	KWIHOMDLMLPIHT-BYDSVVRCSA-N	376.325	-1.558	0	40	GAAB	
O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O	143107401	YCZPXRQPDCXTIO-UTLUCORTSA-N	391.406	-1.864	0	40	GAAB	
COc1ccc(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@@H]2O)c(OC)c1	575426119	MZBRDMDMKVJSFY-NEPJUHHUSA-N	394.471	-1.270	0	40	GAAB	
OCCN1CN(c2nc(N3CN(CCO)C3)nc(N3CN(CCO)C3)n2)C1	31870777	YNKOUMYYWLUZJS-UHFFFAOYSA-N	381.441	-3.041	0	40	GAAB	
CC(=O)N[C@H]1[C@H](Oc2n[nH]c(=O)c3c(N)cccc23)O[C@H](CO)[C@@H](O)[C@@H]1O	36532712	YLCXXNRWYKEOPP-CSTFGSAOSA-N	380.357	-2.172	0	40	GAAB	in-vitro
Cc1nc(C(=O)N[C@@H]2CO[C@H](Cn3cc(F)c(O)nc3=O)[C@@H](O)[C@H]2O)co1	1615121400	VWADEARVLKVDOZ-KXGXSXBTSA-N	384.320	-1.696	0	40	GAAB	
Cn1ccnc1[C@]1(CNC(=O)c2ccc(-n3ccnc3)nn2)NC(=O)NC1=O	1616035163	NLLRAXUBGMPJTM-INIZCTEOSA-N	381.356	-1.140	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)[C@H](O)C[C@@H]12	2061000058	AMBQHHVBBHTQBF-QTHBYOOASA-N	390.385	-2.151	0	40	GAAB	
Cn1c(N)c(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(=O)n(C)c1=O	12903200	KANWDNTZPBTZGG-UHFFFAOYSA-N	399.363	-1.160	0	40	GAAB	
COCC(=O)NC[C@]1(O)COCCN(C(=O)Cc2c(C)nc(N)nc2C)C1	257294368	QTUKJMJNJGIMSF-QGZVFWFLSA-N	381.433	-1.429	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](Oc2n[nH]c(=O)c3c(N)cccc23)O[C@H](CO)[C@@H](O)[C@@H]1O	15022257	YLCXXNRWYKEOPP-NDPRJGJWSA-N	380.357	-2.172	0	40	GAAB	
COc1ccc(OC)c(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@@H]2O)c1	575424747	WQNNITLGHRBOGJ-RYUDHWBXSA-N	394.471	-1.270	0	40	GAAB	
CC(=O)OC[C@@H]1OC[C@@](OC(C)=O)(N2C=N[C@H]3C(=O)NC=N[C@@H]32)[C@@H]1OC(C)=O	24718520	OZQYDSPHYVRXFI-YTBGYOSVSA-N	396.356	-1.664	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O)[C@@H](C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O	1569985094	RBZCOGPYQXYJGM-WYPHHQQQSA-N	381.378	-4.590	0	40	GAAB	
Cc1c(C(=O)N[C@@H]2CO[C@H](Cn3c(C)cc(O)nc3=O)[C@@H](O)[C@H]2O)cnn1C	1615117162	FZOAWHAVUBPIEW-RJZRQDKASA-N	393.400	-1.782	0	40	GAAB	
Cn1c(-c2ccccn2)nn(CCNC(=O)CCn2ccc(=O)[nH]c2=O)c1=O	90591014	HDYOCPWSCDUYRM-UHFFFAOYSA-N	385.384	-1.300	0	40	GAAB	
CC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4425889	GWZWJYSFWAOCJZ-ZJQBRPOHSA-N	388.304	-1.000	0	40	GAAB	
Cn1c(=O)c(C(=O)COC(=O)Cn2cnnn2)c(N)n(Cc2ccccc2)c1=O	20973867	XCZFDIRETNDDHI-UHFFFAOYSA-N	399.367	-1.410	0	40	GAAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCN[C@H]1CS(=O)(=O)C[C@H]1O	575426371	SBRWRKKPWPUDHG-NWDGAFQWSA-N	392.455	-1.281	0	40	GAAB	
CC(C)OC[C@@H](O)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	4721743	KKNDIJWBRLPSFF-LBPRGKRZSA-N	380.449	-1.039	0	40	GAAB	
O=C(c1ccnnc1)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1	643913164	IHEMCMFDTUEWOP-QBPKDAKJSA-N	399.444	-1.421	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H]1O	1569985095	RBZCOGPYQXYJGM-ZDAVKABWSA-N	381.378	-4.590	0	40	GAAB	
O=C(NC/C=C\c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O)C(F)(F)F	33864886	DMXZSDJKAIYXMV-BMFRVBCKSA-N	395.290	-2.160	0	40	GAAB	
CS(=O)(=O)N1CC[C@H](CS(=O)(=O)N2CCN([C@@H]3CCNC3)CC2)C1	631937969	PRNJZNVZRRICJD-UONOGXRCSA-N	380.536	-1.423	0	40	GAAB	
Nc1nc(I)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49014899	MGEBVSZZNFOIRB-BDXYJKHTSA-N	393.141	-1.375	0	40	GAAB	
CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1	4328822	NSUVABIAWPJUNC-AWEZNQCLSA-N	384.458	-1.172	0	40	GAAB	
NC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	13510327	MRCGMQJYYMLELE-UHFFFAOYSA-N	393.429	-1.336	0	40	GAAB	
CCCCCCO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257371379	PSYNCYUUTFEJHA-GUKVNQQESA-N	396.433	-2.154	0	40	GAAB	biogenic,in-vitro
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	4429549	ZPBQWDUYRAETEB-HPCHECBXSA-N	376.387	-2.277	0	40	GAAB	
CC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4425894	GWZWJYSFWAOCJZ-KZVDOYCCSA-N	388.304	-1.000	0	40	GAAB	
O=C(NC/C=C\c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)C(F)(F)F	141124786	MBPYSSRDTGXWJD-FFSVANTISA-N	379.291	-1.131	0	40	GAAB	
Cn1cc(S(=O)(=O)N2CCN(c3ccc4nnnn4n3)CC2)cc1C(N)=O	12884862	QBEKTJLENAVHBR-UHFFFAOYSA-N	391.417	-1.532	0	40	GAAB	
CC1(C)O[C@@H]2O[C@H](C(=O)NCC(=O)NCC(=O)O)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1	245232177	QCBKOFMARPFBBC-DIACKHNESA-N	388.373	-1.300	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@@H]2C	1857777743	AMBQHHVBBHTQBF-OSHZQHRKSA-N	390.385	-2.151	0	40	GAAB	
CC(=O)NCCC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cc(F)cn1)CO2	2332243134	LPNPEOSCOGVDMT-ZDUSSCGKSA-N	388.421	-1.057	0	40	GAAB	
Cn1c(=O)c2c(ncn2CCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O	1090003	XFHJZTCQWZHTFE-UHFFFAOYSA-N	386.372	-2.119	0	40	GAAB	biogenic
Cc1ccc(C(=O)N[C@@H]2CO[C@H](Cn3cc(C)c(O)nc3=O)[C@@H](O)[C@H]2O)nc1	1615122340	YCIXSHMZYNJYKR-APIJFGDWSA-N	390.396	-1.120	0	40	GAAB	
CNC(=O)c1cnn(-c2nc(N)c3ncn(C4=C(O)[C@H](O)[C@@H](CO)O4)c3n2)c1	1560410748	MIVWPINVPIUZDH-VXNVDRBHSA-N	388.344	-1.610	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@@H]12	8681846	HLXRWTJXGMHOFN-YNXZXBSNSA-N	388.369	-1.943	0	40	GAAB	
COc1ccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@@H]2O)c(OC)c1	575426576	WKIJJMXPRXJOQB-NEPJUHHUSA-N	394.471	-1.189	0	40	GAAB	
COC(=O)CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CC(=O)OC)c(=O)n1C	96306519	JEIZSCIKCWRLLB-VIFPVBQESA-N	392.372	-1.000	0	40	GAAB	
CN1C(=O)[C@@H](NC(=O)C(=O)NC[C@H](O)CN2CCOCC2)c2ccccc21	101681532	PJDGGXXDRNMEGV-WFASDCNBSA-N	376.413	-1.370	0	40	GAAB	
Cn1c(=O)c2nc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)[nH]c2n(C)c1=O	1554502533	ILIIKKBGEZACLG-ZETCQYMHSA-N	387.443	-1.644	0	40	GAAB	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3OC[C@H](O)[C@H](O)[C@@H](O)CO)C2=O	19333013	NVAVFLCLCWQIOH-MXSMQOJTSA-N	386.489	-1.140	0	40	GAAB	
CCCn1c(N)c(C(=O)CN2CCC[C@H](NS(C)(=O)=O)C2)c(=O)[nH]c1=O	32916290	UZMJGPYKRHPTFG-JTQLQIEISA-N	387.462	-1.275	0	40	GAAB	
CC1=C[C@H](O)[C@H](O)[C@@]2(C)[C@H]1C[C@@H]1OC(=O)[C@@H](O)[C@H]3[C@H](C)[C@@H](O)[C@]4(O)OC[C@]13[C@@H]24	59364491	YJIBLZYQKYKXFP-JAMGTAKKSA-N	396.436	-1.071	0	40	GAAB	
O=C(CCN1C(=O)c2ccccc2C1=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	504156326	MMHRYLAHFJNLDZ-RRSBLJIESA-N	380.353	-2.411	0	40	GAAB	biogenic
CC(C)Cn1c(N)c(C(=O)CN2CCC[C@H](S(N)(=O)=O)C2)c(=O)[nH]c1=O	95405681	YNJVEZUWZJNLEZ-JTQLQIEISA-N	387.462	-1.290	0	40	GAAB	
COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCN(C)CC3)C2)C1=O	225387519	MXITZKXWGDCPEM-KGLIPLIRSA-N	380.445	-1.888	0	40	GAAB	biogenic,in-vitro
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@H]1C[C@H](O)[C@@H]2C	36377991	AMBQHHVBBHTQBF-LDSCCJLBSA-N	390.385	-2.151	0	40	GAAB	
NCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O	38580927	KENHRXLWWBDXBT-IOSLPCCCSA-N	387.293	-1.447	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)O[C@@H](CO)[C@@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O	253611388	IXWNIYCPCRHGAE-IKKGPBDOSA-N	383.350	-5.253	0	40	GAAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H](CO)C1=O	643560143	MFDSCUSDZUEHJN-RYUDHWBXSA-N	379.369	-1.412	0	40	GAAB	
O=C(O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@H]1C=C[C@@]2(O)CO	8618616	HPWWQPXTUDMRBI-ZCLPKISCSA-N	390.341	-3.347	0	40	GAAB	in-man
NCCn1cc(C(=O)N2CCOC[C@]3(Cc4c(N)nc(N)nc4O3)C2)nn1	257218127	DBYZPMXNKQJLAX-HNNXBMFYSA-N	375.393	-1.963	0	40	GAAB	
Nc1ncnc2ncn(C[C@H]3OC[C@@H](NC(=O)c4cnccn4)[C@H](O)[C@@H]3O)c12	2037978050	PJEZBDQCPZZDAW-VCDKRKBESA-N	386.372	-1.882	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	87528044	ACKXCNXSQYSCQN-CXIHMHBJSA-N	383.350	-5.253	0	40	GAAB	in-vitro
COCC(=O)N[C@@H]1CO[C@H](Cn2cnc3c(=O)n(C)c(=O)n(C)c32)[C@@H](O)[C@H]1O	1615123755	VCQYZWYVOFRZBO-MNUQUWEESA-N	397.388	-3.315	0	40	GAAB	
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(=O)[nH]c(=O)[nH]1	2638175	UYFJQRJUSNTKDR-UHFFFAOYSA-N	376.325	-1.202	0	40	GAAB	
Cc1nc(C(=O)N[C@@H]2CO[C@H](Cn3ccc(O)nc3=O)[C@@H](O)[C@H]2O)c(C)s1	1615117861	DAIFFYQIWAEGFH-XYHOJCAOSA-N	396.425	-1.059	0	40	GAAB	
Cc1nnc2sc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nn2c1=O	27788836	QRNBAAWCMFPFCY-UHFFFAOYSA-N	395.426	-1.191	0	40	GAAB	
N=c1[nH]nc2nc(C3(c4nc5n[nH]c(=N)n5[nH]c4=O)CCCC3=O)c(=O)[nH]n12	8655808	KDGSBKAVZPTOMF-UHFFFAOYSA-N	384.320	-3.197	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12	13814981	HLXRWTJXGMHOFN-XPJZIMGLSA-N	388.369	-1.943	0	40	GAAB	
Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	27435623	MGEBVSZZNFOIRB-FTWQFJAYSA-N	393.141	-1.375	0	40	GAAB	in-vitro
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@H](n1cnc3nc[nH]c(=O)c31)[C@@H]2OC(C)=O	36644235	LQPLXQGQINRMSB-JVWRJRKNSA-N	378.297	-1.194	0	40	GAAB	
O=C(O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(CO)=C[C@H](O)[C@@H]12	137606485	ZVXWFPTVHBWJOU-RCISICSDSA-N	390.341	-3.347	0	40	GAAB	
N=C(N)NCCCCCCC(=O)N[C@H](O)C(=O)NCCCCNCCCN	3775146	IDINUJSAMVOPCM-MRXNPFEDSA-N	387.529	-1.311	0	40	GAAB	biogenic,investigational
C[C@@H]1O[C@@H](OC2[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@@H](N)C[C@H]1NC(=N)C(=O)O	8582189	PVTHJAPFENJVNC-KERLUFOJSA-N	379.366	-4.328	0	40	GAAB	in-vitro
COC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1	16037033	JNXSIMBACYZUEN-WDMOLILDSA-N	394.428	-1.439	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)C(=O)C[C@H]12	137972545	LPOVXLVQNSEZGE-UHHUUYMLSA-N	388.369	-1.943	0	40	GAAB	biogenic,in-vitro
CN1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NS(C)(=O)=O)CN32)CC1	15708590	GKXRPWCDTWETFO-MJBXVCDLSA-N	387.506	-1.969	0	40	GAAB	biogenic,in-vitro
CN1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1	5224204	HDCQGHNJHFUBMS-YTDXRRJTSA-N	381.393	-2.935	0	40	GAAB	
CCCCCCO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	257371381	PSYNCYUUTFEJHA-SLUPQNCBSA-N	396.433	-2.154	0	40	GAAB	biogenic,in-vitro
CS(=O)(=O)N1CC[C@@H](CS(=O)(=O)N2CCN([C@@H]3CCNC3)CC2)C1	631937970	PRNJZNVZRRICJD-ZIAGYGMSSA-N	380.536	-1.423	0	40	GAAB	
CCOC(=O)[C@H]1CN(CCCN2C[C@H](C(=O)OCC)C(=O)C2=O)C(=O)C1=O	4722988	IFWPNTJAGXCKEW-QWRGUYRKSA-N	382.369	-1.442	0	40	GAAB	
O=C1CCCC(=O)N1CCS(=O)(=O)N1CCN(S(=O)(=O)C2CC2)CC1	44457645	ZZTGLSRYLHOJEC-UHFFFAOYSA-N	393.487	-1.035	0	40	GAAB	
O=C1NC(=S)NC(=O)C1C(c1cccnc1)C1C(=O)NC(=S)NC1=O	223812019	FYHWCBKQMDQWSL-UHFFFAOYSA-N	377.407	-1.541	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@H](C)[C@H](O)C[C@@H]12	669679169	AMBQHHVBBHTQBF-PFZKLEETSA-N	390.385	-2.151	0	40	GAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)CNC(=O)OCc2ccccc2)[C@@H]1O	4900921	IDQIBTHJGXCMII-AMMHQNNLSA-N	384.385	-1.517	0	40	GAAB	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	13519094	ACKXCNXSQYSCQN-RIZIMNAESA-N	383.350	-5.253	0	40	GAAB	in-vitro
COCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCOCC3)O[C@@H]2[C@@H]1O	225511773	KKCYLYIWNQWYCA-HGYYMRRCSA-N	387.433	-1.533	0	40	GAAB	biogenic,in-vitro
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21	253475996	FBKUHPAPHARZHG-KYXWUPHJSA-N	397.500	-1.746	0	40	GAAB	
CC(C)(COC[C@@H](O)CN1CCNCC1)COC[C@H](O)CN1CCNCC1	1857524235	JXVXHCIRKFBUPC-HDICACEKSA-N	388.553	-1.422	0	40	GAAB	
O=C(CN1CCN(C(=O)[C@@H]2CC[C@H](C3CC3)N2)CC1)N[C@H]1CCS(=O)(=O)C1	653121186	OQNQGQUUVGFZEI-XHSDSOJGSA-N	398.529	-1.036	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	4097097	HMQPEDMEOBLSQB-RCBHQUQDSA-N	383.350	-5.253	0	40	GAAB	endogenous,in-man
CCC[C@H](O)[C@H](O)/C=C/C1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@@H](O)[C@@H]1O	1772591369	VQWGPODDCMJNCY-CVDUMSSMSA-N	388.457	-1.252	0	40	GAAB	
CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4425892	GWZWJYSFWAOCJZ-NRWUCQMLSA-N	388.304	-1.000	0	40	GAAB	
O=C(O)CCN1C(=O)[C@H]2C3C=CC([C@H]2C1=O)[C@H]1C(=O)N(CCC(=O)O)C(=O)[C@H]31	8435030	YSBXBRVNFWEUCH-HHMWQAMYSA-N	390.348	-1.046	0	40	GAAB	
CCS[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2c(S)ncnc21	5004632	KXAKPQRPMXMMAK-RRDYINPDSA-N	376.460	-1.197	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](OCCN2C(=O)c3ccccc3C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	5017098	MDZVGYXIHPWDNV-KIBLCYBISA-N	394.380	-1.757	0	40	GAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O	13509104	ZJUKTBDSGOFHSH-KWGHVAAJSA-N	384.418	-1.437	0	40	GAAB	in-vitro
COc1cc(/C=C\C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	13517971	KKLWTTVTWMTNBP-GMNAELBISA-N	386.353	-1.020	0	40	GAAB	biogenic,in-vitro
COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1	20465595	HJCDHDCGTMVKQC-IDCJVQTKSA-N	380.445	-1.545	0	40	GAAB	biogenic,in-vitro
Cn1cc(S(=O)(=O)N2CCCN(C(=O)CN3C(=O)CCC3=O)CC2)cn1	217967866	DJKXAXGQOWHVSW-UHFFFAOYSA-N	383.430	-1.208	0	40	GAAB	
Cc1cncc(C(=O)N[C@@H]2CO[C@H](Cn3cc(F)c(O)nc3=O)[C@@H](O)[C@H]2O)c1	1615116690	CSBJGAAMEPQXTD-YIYPIFLZSA-N	394.359	-1.289	0	40	GAAB	
Cn1cc(S(=O)(=O)N2CCC[C@H]2C(=O)NCC(F)(F)F)c(=O)n(C)c1=O	46812576	QNJUCXPRLUZOTJ-QMMMGPOBSA-N	398.363	-1.084	0	40	GAAB	
CCOC(=O)N1CCN(CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	16336140	VHUCJQMPIZJGGD-NSHDSACASA-N	376.435	-1.227	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1O[C@H](n1cnc3c(=O)nc(O)[nH]c31)[C@@H]2OC(C)=O	30835808	KIADEQNQSFCQGC-YYLDOJIMSA-N	394.296	-1.489	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1OC1=C[C@@H]2OC(=O)C=C(C)[C@@H]2C=C1	35052812	LLFCSUYBSLLXPO-YKDSCLPVSA-N	381.381	-1.112	0	40	GAAB	
COc1ccc(OC)c(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	575420227	ASACHNVRMIKZFA-RYUDHWBXSA-N	394.471	-1.189	0	40	GAAB	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](n2ncc(=O)[nH]c2=O)O[C@@H](C)[C@H]1OC(C)=O	5385820	BCNBZVDVTAVRER-LSGQWTDKSA-N	385.329	-1.356	0	40	GAAB	
C[C@@]1(O)C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2061001075	YSIFYNVXJOGADM-WDGRXQCGSA-N	392.357	-3.124	0	40	GAAB	
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Br)c(=O)n1C	5760556	VRAGVWXGEVYCGU-HPBSYMDFSA-N	396.194	-2.237	0	40	GAAB	
O=CN1CCN(c2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC1	253579591	ZVKIXNVZKYYSCC-JMLLCIOISA-N	380.361	-2.578	0	40	GAAB	
CC(=O)c1c(NNS(=O)(=O)c2nn(C)c(=O)n(C)c2=O)oc(C)cc1=O	27526319	FMPQFIMQZJJJTR-UHFFFAOYSA-N	385.358	-1.751	0	40	GAAB	
CN1CCC(NC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1	257299025	ROJYDYHGBJZLCS-MEQWQQMJSA-N	377.405	-1.762	0	40	GAAB	
CO[C@@H]1[C@@H](C(=O)O)O[C@@H](OC[C@H](O)COC(=O)c2ccccc2)[C@H](O)[C@H]1O	2332242476	WABXCHSXDQQJGL-SGDAGTBVSA-N	386.353	-1.233	0	40	GAAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cc1C(N)=O	32854700	NMKMTGZEVMZQLB-UHFFFAOYSA-N	382.406	-2.356	0	40	GAAB	
CO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	95871175	UXYSKKBVNODRDW-PYFPYXHFSA-N	397.377	-4.599	0	40	GAAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	4429551	ZPBQWDUYRAETEB-QNSTZXKLSA-N	376.387	-2.277	0	40	GAAB	
O=C(N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1)N1CCOCC1	1549161864	OMMHVSSONIOCAZ-ARFHVFGLSA-N	396.448	-1.720	0	40	GAAB	
C[C@@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	8723614	MJPKJWNUGXVTOL-SECBINFHSA-N	396.381	-1.246	0	40	GAAB	
COc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@H](O)[C@@H]2O)cc1	8643751	DZRBZBBUIZQNAR-CIRFHOKZSA-N	395.456	-1.018	0	40	GAAB	biogenic,in-vitro
Nc1nc2c(nc(OCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	12318041	RNSGUQLXDMZREX-ADGXKJENSA-N	389.368	-1.108	0	40	GAAB	in-vitro
NC(=O)CC[C@H](N)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C1	643551677	BFHVSTSLJOZRFV-QZPUYBJASA-N	391.465	-2.558	0	40	GAAB	
Cc1cc(O)nc(=O)n1C[C@H]1OC[C@@H](NC(=O)c2cn(C)cn2)[C@H](O)[C@@H]1O	2037977919	XTOHBRMVDUMTJB-MHDGFBEUSA-N	379.373	-2.090	0	40	GAAB	
CC1=C2C[C@H]3OC(=O)[C@H](O)[C@@]4(O)[C@@H](C)[C@@H](O)[C@H](O)[C@H]([C@@]34C)[C@@]2(C)[C@H](O)[C@@H](O)C1	67912695	KHGBORGCCDJDRD-QYKOQMDBSA-N	398.452	-1.150	0	40	GAAB	biogenic,in-vitro
NC(=S)c1ncn([C@H]2O[C@@H](COC=O)[C@@H](OC=O)[C@@H]2OC=O)c1NC=O	4772065	DQTIIYOPXVPKDM-DTITTZBUSA-N	386.342	-1.761	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	35363827	HLXRWTJXGMHOFN-OAVQORNBSA-N	388.369	-1.943	0	40	GAAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCO)[C@H]1CS(=O)(=O)C[C@H]1O	575426172	NTVDPIDAVAWQHR-NWDGAFQWSA-N	393.439	-1.166	0	40	GAAB	
CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)[C@H]2CCCN2)[C@@H](O)[C@H](O)C1)C(N)=O	3839692	LKEXMGWXGLWPAK-KJWHEZOQSA-N	382.461	-1.709	0	40	GAAB	biogenic,in-vitro
Cn1c(N)c(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(=O)n(C)c1=O	9127972	MDZBYVTVXPQZPY-UHFFFAOYSA-N	377.357	-1.418	0	40	GAAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCN)[C@H]1CS(=O)(=O)C[C@H]1O	575426164	NRVWTERJUQXGED-NWDGAFQWSA-N	392.455	-1.199	0	40	GAAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)OCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	32871458	CQFQDMFCEORSGM-JTQLQIEISA-N	387.414	-1.507	0	40	GAAB	
COc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575425944	JMQCDOYAULJZOG-VXGBXAGGSA-N	379.412	-1.072	0	40	GAAB	
COc1ccc(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)c(OC)c1	575426138	NERDWBFMMVMNGL-NEPJUHHUSA-N	395.455	-1.155	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)O[C@@H](CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	253611386	IXWNIYCPCRHGAE-DONGTEHSSA-N	383.350	-5.253	0	40	GAAB	
COCCNC(=O)CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1	409004183	WVVIDMFXYNJEFF-UHFFFAOYSA-N	380.401	-1.092	0	40	GAAB	
O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	19142457	NSJDMSBFUJXXCX-XDYICZGBSA-N	396.404	-3.155	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC1=C[C@@H]2OC(=O)C=C(C)[C@@H]2C=C1	32594424	LLFCSUYBSLLXPO-DTAIDODQSA-N	381.381	-1.112	0	40	GAAB	
COCC(=O)NC[C@@]1(O)COCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1	257311728	UKTYDLKIROSVEU-AWEZNQCLSA-N	376.435	-1.459	0	40	GAAB	
Cn1nnnc1SCC(=O)N1CCN(C(=O)CSc2nnnn2C)CC1	12750550	ZHFVWPHGKKQEDL-UHFFFAOYSA-N	398.478	-1.711	0	40	GAAB	
Cc1cn(C[C@H]2OC[C@@H](NC(=O)c3cscn3)[C@H](O)[C@@H]2O)c(=O)nc1O	2037976890	DKFKJGILWOIEAJ-KXGXSXBTSA-N	382.398	-1.367	0	40	GAAB	
Cc1cc(O)nc(=O)n1C[C@H]1OC[C@@H](NC(=O)C2CCOCC2)[C@H](O)[C@@H]1O	2037977820	LUOWRWMNLWWAJV-RJZRQDKASA-N	383.401	-1.711	0	40	GAAB	
Cn1[nH]cnc1=NS(=O)(=O)c1cccc(S(=O)(=O)N[C@@H]2CC[C@H]2O)c1	582856834	GUGLWCZUGXKIMD-VXGBXAGGSA-N	387.443	-1.161	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1CC[C@@]2(C)O	31156298	XBGJTRDIWPEIMG-LILWOFCXSA-N	390.385	-2.007	0	40	GAAB	biogenic,in-vitro
COCCNC(=O)CNC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O	22697129	UTEIOKGURDPJFT-UHFFFAOYSA-N	381.433	-1.274	0	40	GAAB	
CC1=C[C@H](O)[C@H](O)[C@@]2(C)[C@H]1C[C@@H]1OC(=O)[C@@H](O)[C@@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]13[C@@H]24	59364493	YJIBLZYQKYKXFP-YICKPICHSA-N	396.436	-1.071	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C(=O)C[C@H]2C	33830310	HLXRWTJXGMHOFN-GSVAQQCBSA-N	388.369	-1.943	0	40	GAAB	biogenic,in-vitro
NCCCC[C@@H](N)C(=O)N[C@@H]1[C@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	4824652	GDNSTKKYGPZUAC-GQNZOVQCSA-N	394.436	-2.400	0	40	GAAB	
CC1(C)O[C@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@H]2C(=O)NCC(=O)NCC(=O)O	6232683	QCBKOFMARPFBBC-ROEYZRMQSA-N	388.373	-1.300	0	40	GAAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)N2CCNC2=O)C1=O	9477769	JHNGVQOGUPUEKJ-INIZCTEOSA-N	384.356	-1.019	0	40	GAAB	
COc1ccc(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575425943	JMQCDOYAULJZOG-RYUDHWBXSA-N	379.412	-1.072	0	40	GAAB	
Nc1nc(I)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4758486	FJCGPOOOYFDJCM-HAVMAKPUSA-N	393.141	-1.375	0	40	GAAB	
CC(=O)N[C@@H]1C(O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O	5125105	KQAGNQWUZPAEIG-IVBPRVRPSA-N	388.373	-1.835	0	40	GAAB	
O=C(N[C@H]1CCS(=O)(=O)C1)OCCOC(=O)N[C@H]1CCS(=O)(=O)C1	6073481	PXXCTNDLYZCAFC-UWVGGRQHSA-N	384.432	-1.187	0	40	GAAB	
Nc1nc(S)c2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2n1	5743119	BPZXYEUJBFHASJ-FULWYAMNSA-N	379.291	-1.574	0	40	GAAB	in-vitro
O=C(C[C@@H]1C[C@H]2O[C@H](CNC(=O)N3CCOCC3)[C@@H](O)[C@H]2O1)N1CCOCC1	225514726	NWMVUOGNPJWYIH-SZVRAQGESA-N	399.444	-1.437	0	40	GAAB	biogenic,in-vitro
O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	5567551	KIZITXJYDFCILU-ZAPJKBGESA-N	382.369	-1.740	0	40	GAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	13650200	LMXOHSDXUQEUSF-RZBSXSLJSA-N	381.393	-2.063	0	40	GAAB	biogenic
O=C(NC[C@@]1(CO)COCCN1Cc1ccccc1)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1	619943013	WLIGBZNIPCZZJT-SOAMZJECSA-N	392.452	-1.221	0	40	GAAB	
C[C@@]1(O)C[C@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2061001073	YSIFYNVXJOGADM-ASKOFSLLSA-N	392.357	-3.124	0	40	GAAB	
CC(=O)[C@@H]1C(=O)C(=O)N(c2ccccc2N2C(=O)C(=O)[C@@H](C(C)=O)C2=O)C1=O	102945080	QAQOETFTTKOZPD-VXGBXAGGSA-N	384.300	-1.018	0	40	GAAB	
O=CN1CCN(c2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CC1	253579592	ZVKIXNVZKYYSCC-RTOGKPCTSA-N	380.361	-2.578	0	40	GAAB	
CC[C@H](C)CO[C@H]1O[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	514287956	QGZWEFZSPCYRKL-SLGPLINNSA-N	382.406	-2.688	0	40	GAAB	biogenic,in-vitro
N=c1nc(N2CCCCC2)cc(N)n1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	100055650	WJHSTCUDHNONOO-BYNIDDHOSA-N	385.377	-2.744	0	40	GAAB	
Cc1ccc(C(=O)N[C@@H]2CO[C@H](Cn3cc(C)c(O)nc3=O)[C@@H](O)[C@H]2O)cn1	1615119844	PPYOMWSVBUMZHA-APIJFGDWSA-N	390.396	-1.120	0	40	GAAB	
CC[C@H](C)CO[C@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	514287958	QGZWEFZSPCYRKL-ZAQJHTMOSA-N	382.406	-2.688	0	40	GAAB	biogenic,in-vitro
Cn1nc(C(=O)N2CCN(S(C)(=O)=O)CC2)c2c1CCS(=O)(=O)C2	41070535	MQNGFLFVBVLTGT-UHFFFAOYSA-N	376.460	-1.392	0	40	GAAB	
Cn1cc(S(=O)(=O)NCc2ccc(N3CCOCC3)nc2)c(=O)n(C)c1=O	12887967	XQIOVMBLIVZDNW-UHFFFAOYSA-N	395.441	-1.206	0	40	GAAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCO)[C@@H]1CS(=O)(=O)C[C@@H]1O	575426171	NTVDPIDAVAWQHR-NEPJUHHUSA-N	393.439	-1.166	0	40	GAAB	
CN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](CO)C1=O	643560646	YEJNNQGLWLDSKJ-STQMWFEESA-N	393.396	-1.022	0	40	GAAB	
O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	5567554	KIZITXJYDFCILU-GHYKFQNRSA-N	382.369	-1.740	0	40	GAAB	
Cc1noc(CC(=O)N2C[C@H]3O[C@@H](C2)[C@H]2[C@@H]3CN(CCN(C)C)S2(=O)=O)n1	2055745725	WYPITKWEVSUWKZ-NFFDBFGFSA-N	399.473	-1.278	0	40	GAAB	
Cn1c(N)c(C(=O)CN2CCCC[C@H]2CNS(C)(=O)=O)c(=O)n(C)c1=O	40072419	YHKIUMRTIKJCKL-JTQLQIEISA-N	387.462	-1.747	0	40	GAAB	
Nc1nc2c(nc(OCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	82145128	RNSGUQLXDMZREX-CKRXIKOQSA-N	389.368	-1.108	0	40	GAAB	in-vitro
COc1ccc(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)c(OC)c1	575426140	NERDWBFMMVMNGL-RYUDHWBXSA-N	395.455	-1.155	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12	5015109	HLXRWTJXGMHOFN-WBIPWSQESA-N	388.369	-1.943	0	40	GAAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)NCC(=O)N[C@H]1CCS(=O)(=O)C1	9050916	MQJKWTGUPQDHLT-JTQLQIEISA-N	378.410	-1.115	0	40	GAAB	
CC1(C)NC(=O)N(C[C@@H](O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1=O	71282925	UDNNOADCVNBNNQ-STQMWFEESA-N	388.490	-1.518	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	13407262	AMBQHHVBBHTQBF-BAGRVBBYSA-N	390.385	-2.151	0	40	GAAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	25027784	AJSSCBTWIURNFJ-LLVKDONJSA-N	389.368	-1.864	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@@H](n1cnc3nc(O)nc(O)c31)[C@H]2OC(C)=O	253529602	ZECWZCNFRIDGKJ-STDGDXHASA-N	394.296	-1.076	0	40	GAAB	
Cn1c(O)nc(N2CCN(C(=O)Cn3cnc4ncccc4c3=O)CC2)cc1=O	1775967102	FRSSHGWQIXRKAT-UHFFFAOYSA-N	397.395	-1.060	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	35363826	HLXRWTJXGMHOFN-XQMANAPWSA-N	388.369	-1.943	0	40	GAAB	
Cn1c(NC(=O)C2CN(c3cc(-n4cncn4)ncn3)C2)cc(=O)n(C)c1=O	575610640	WOBCLJVAWSMKPQ-UHFFFAOYSA-N	383.372	-1.470	0	40	GAAB	
Cc1cn([C@@H]2CN(C(=O)CCN3C(=O)CCNC3=O)C[C@H]2O)c(O)nc1=O	257270766	MVOXXAGOYOXKAS-GHMZBOCLSA-N	379.373	-1.666	0	40	GAAB	
Cc1cn([C@@H]2CN(C(=O)C3CCN(CCC(N)=O)CC3)C[C@H]2O)c(O)nc1=O	257260264	LCBNIZXXJJCJFO-ZIAGYGMSSA-N	393.444	-1.411	0	40	GAAB	
C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O	263620912	PVTHJAPFENJVNC-DNFIBPRYSA-N	379.366	-4.328	0	40	GAAB	
Nc1ncnc2c1nc(I)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	167857829	CYOIMLAHGVOKIG-GFRUICAKSA-N	393.141	-1.375	0	40	GAAB	
COc1ccc(OC)c(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@H]2O)c1	575420226	ASACHNVRMIKZFA-NWDGAFQWSA-N	394.471	-1.189	0	40	GAAB	
Nc1nc(SCC(=O)N2CCN(C(=O)CSc3n[nH]c(N)n3)CC2)n[nH]1	10715882	OOAMNKZRUAOTBB-UHFFFAOYSA-N	398.478	-1.358	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O	44127228	HMQPEDMEOBLSQB-JEVOTIQKSA-N	383.350	-5.253	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@@H]1C(=O)C[C@H]2C	5015108	HLXRWTJXGMHOFN-DZVAWPIVSA-N	388.369	-1.943	0	40	GAAB	
CC(=O)[C@H]1C(=O)C(=O)N(c2ccccc2N2C(=O)C(=O)[C@@H](C(C)=O)C2=O)C1=O	102945083	QAQOETFTTKOZPD-TXEJJXNPSA-N	384.300	-1.018	0	40	GAAB	
O=c1[nH]c(=O)c2nc(OCc3ccccc3)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	4775788	VEPFANMEAWRAIX-AYIJCJCZSA-N	390.352	-1.397	0	40	GAAB	
O=C1C=CC(=O)N1CCOCCOCCOCCOCCN1C(=O)C=CC1=O	5372881	PFLADQMTADPVBA-UHFFFAOYSA-N	396.396	-1.097	0	40	GAAB	
CNC(=O)[C@@H]1CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CCN1C	257248284	JCYJNJWIPMFPCH-LBPRGKRZSA-N	380.426	-1.280	0	40	GAAB	
Cn1ccc(C(=O)N[C@@H]2CO[C@H](Cn3cc(F)c(O)nc3=O)[C@@H](O)[C@H]2O)n1	1615118740	MYFOFDLVWDVPHO-WISYIIOYSA-N	383.336	-2.259	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	4097367	HMQPEDMEOBLSQB-IQKNWYLPSA-N	383.350	-5.253	0	40	GAAB	in-vitro
O=NN(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	5812416	SRNPMGDQUWLAEO-GHYKFQNRSA-N	395.368	-1.052	0	40	GAAB	
O=C1CN(S(=O)(=O)c2ccc(C(=O)NN3CC(=O)NC3=O)cc2)CCN1	24862410	DCHQRKLWURCNGL-UHFFFAOYSA-N	381.370	-1.996	0	40	GAAB	
CCC[C@@H](N)C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(C)=O)CC1	643586602	WBJYDDOQFLRXQX-YYIAUSFCSA-N	389.493	-1.316	0	40	GAAB	
O=c1[nH]c(=O)c2nc(OCc3ccccc3)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	4775787	VEPFANMEAWRAIX-NFOTXUCKSA-N	390.352	-1.397	0	40	GAAB	
CC(=O)N1C2C3N(C(C)=O)[C@H]4[C@@H](N3C(C)=O)N(C=O)[C@H]([C@H]1N4C=O)N2C(C)=O	103662972	SQDRIYSMLYEMBN-KJKRZNOVSA-N	392.372	-2.692	0	40	GAAB	
COCCn1c(N)c(C(=O)CN2CCN(C(=O)C3CC3)CC2)c(=O)[nH]c1=O	12747245	WDAVTGNGJPDOFE-UHFFFAOYSA-N	379.417	-1.498	0	40	GAAB	
Cn1ccnc1[C@@]1(CNC(=O)c2ccc(-n3ccnc3)nn2)NC(=O)NC1=O	1616035164	NLLRAXUBGMPJTM-MRXNPFEDSA-N	381.356	-1.140	0	40	GAAB	
COCCn1nc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)ccc1=O	49590042	FJUXOMXKRMIMLV-CYBMUJFWSA-N	384.458	-1.165	0	40	GAAB	
O=C(O)C1(C(=O)O)CNCCNCC(C(=O)O)(C(=O)O)CNCCNC1	222617387	FMJZZXWQPVXQRR-UHFFFAOYSA-N	376.366	-3.330	0	40	GAAB	
CN(C)CCN1C[C@]23CN(C(=O)c4ccc(O)nn4)C[C@@H](C[C@@H]2S1(=O)=O)O3	1565548046	QFOWXKJARUUTFZ-PVXIVEMSSA-N	397.457	-1.259	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H](C)C(=O)C[C@@H]12	67912737	LPOVXLVQNSEZGE-OLHXVJHTSA-N	388.369	-1.943	0	40	GAAB	biogenic,in-vitro
CNC(=O)[C@H]1CN(C(=O)CN2C(=O)COCC2=O)CCN1Cc1ccccc1	257281591	OQALDHYXIJAOCN-OAHLLOKOSA-N	388.424	-1.169	0	40	GAAB	
N=C(N)NCCCCCCC(=O)N[C@@H](O)C(=O)NCCCCNCCCN	4215557	IDINUJSAMVOPCM-INIZCTEOSA-N	387.529	-1.311	0	40	GAAB	biogenic,investigational
CC(=O)N[C@@H]1[C@H](Oc2n[nH]c(=O)c3c(N)cccc23)O[C@H](CO)[C@H](O)[C@@H]1O	15022253	YLCXXNRWYKEOPP-IXHMRHTESA-N	380.357	-2.172	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	77269582	KFEUJDWYNGMDBV-GHUCQWMPSA-N	383.350	-5.253	0	40	GAAB	in-vitro
O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1	3109386	WIHXKVWCZJZGTF-UHFFFAOYSA-N	384.308	-1.056	0	40	GAAB	
CNCc1cn(C[C@H]2O[C@@H](CC(=O)N3CCC[C@@H]3COC)[C@H](O)[C@@H]2O)nn1	8643715	KSCPMIIGYRWNIG-SSOQLKFYSA-N	383.449	-1.486	0	40	GAAB	biogenic,in-vitro
COc1ccc(C(=O)N[C@@H]2C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1	3838766	CFHNETUMNFRUHO-SEWBAHNZSA-N	377.397	-1.165	0	40	GAAB	biogenic,in-vitro
Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCN[C@@H]1CS(=O)(=O)C[C@H]1O	575426373	SBRWRKKPWPUDHG-VXGBXAGGSA-N	392.455	-1.281	0	40	GAAB	
Cc1cccnc1C(=O)N[C@@H]1CO[C@H](Cn2c(C)cc(O)nc2=O)[C@@H](O)[C@H]1O	1615117189	GJGHMIWZXLIXIN-AVRGHOLYSA-N	390.396	-1.120	0	40	GAAB	
Cc1cn([C@H]2CN(C(=O)CC[C@H](N)C(=O)O)C[C@H](O)C[C@]2(C)O)c(O)nc1=O	257240090	HRZVJZXWQPZDOD-QLQJRFMMSA-N	398.416	-1.665	0	40	GAAB	
Cc1cn(C[C@H]2OC[C@@H](NC(=O)Cc3cccnc3)[C@H](O)[C@@H]2O)c(=O)nc1O	2037977004	ZZIWVVBHDLVJOR-LUYZLQTOSA-N	390.396	-1.500	0	40	GAAB	
Nc1nc2c(nc(OCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	43771724	RNSGUQLXDMZREX-SDBHATRESA-N	389.368	-1.108	0	40	GAAB	in-vitro
Cn1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCC(F)(F)F)c(=O)n(C)c1=O	46812574	QNJUCXPRLUZOTJ-MRVPVSSYSA-N	398.363	-1.084	0	40	GAAB	
COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)c(OC)c1	253476012	JOUTXQPHNOCSOW-LFYQSXPISA-N	385.369	-1.196	0	40	GAAB	
C[C@@]1(O)C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2061001076	YSIFYNVXJOGADM-XSHGXQNPSA-N	392.357	-3.124	0	40	GAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)CNC(=O)OCc2ccccc2)[C@H]1O	4900917	IDQIBTHJGXCMII-LNNMMNKASA-N	384.385	-1.517	0	40	GAAB	
CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	9600351	LXWZZSFCZOFYML-CYBMUJFWSA-N	385.398	-1.333	0	40	GAAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)N3CCCCC3)CC2)c(=O)n(C)c1=O	25147717	ZFDYWSBPDDBAGJ-UHFFFAOYSA-N	399.473	-1.004	0	40	GAAB	
O=P(O)(O)C(CNCC(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O	20502776	BTMAVFGOWRQDNT-UHFFFAOYSA-N	393.055	-2.061	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@H](n1cnc3c(=O)[nH]c(O)nc31)[C@@H]2OC(C)=O	36644223	KIADEQNQSFCQGC-UNLLLRGISA-N	394.296	-1.489	0	40	GAAB	
CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O	5274107	KDZIGQIDPXKMBA-AUTRQRHGSA-N	390.393	-3.003	0	40	GAAB	
C[C@@H](OC(=O)/C=C/C(=O)O[C@H](C)C(=O)N1CCNC1=O)C(=O)N1CCNC1=O	9494482	XPMWSUIIPKAYME-HIHHVFROSA-N	396.356	-1.490	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1O[C@H](n1cnc3nc[nH]c(=O)c31)[C@@H]2OC(C)=O	30835832	LQPLXQGQINRMSB-FDKVEUBTSA-N	378.297	-1.194	0	40	GAAB	
O=C(O)CC[C@H](NC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	58123315	WDGMFAPGDZPKQH-YUMQZZPRSA-N	376.318	-1.365	0	40	GAAB	
Cn1c(N)c(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(=O)n(C)c1=O	3232805	GBGTXBWWAMEDLU-UHFFFAOYSA-N	378.366	-1.306	0	40	GAAB	
O=C(c1cnccn1)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1	643913253	NIYYRXLAHRTPJD-QBPKDAKJSA-N	399.444	-1.421	0	40	GAAB	
Cc1noc(CC(=O)N2C[C@H]3O[C@@H](C2)[C@@H]2[C@H]3CN(CCN(C)C)S2(=O)=O)n1	2055745727	WYPITKWEVSUWKZ-ZWUHOBOKSA-N	399.473	-1.278	0	40	GAAB	
CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	15328687	HVXAFPGBOSGDEW-JTQLQIEISA-N	379.460	-1.328	0	40	GAAB	
CC(=O)O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O	101060389	RITGLGZGMSTJIQ-BKUVIOGVSA-N	378.286	-1.118	0	40	GAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O	38192472	LMXOHSDXUQEUSF-QAOIKSKESA-N	381.393	-2.063	0	40	GAAB	
CC(C)N1C[C@H](C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1=O	19656210	KROGPJVUWYPQBC-CQSZACIVSA-N	388.490	-1.036	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	12871773	HLXRWTJXGMHOFN-UHDJWRQDSA-N	388.369	-1.943	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	12871780	HLXRWTJXGMHOFN-OVKRQJQISA-N	388.369	-1.943	0	40	GAAB	biogenic
CO[C@H]1CN(C(C)=O)CCCN(C(=O)CN)CCCCOC[C@H](O)[C@@H]1O	643586042	RUFCYYVGRQSLNE-ZOBUZTSGSA-N	375.466	-1.441	0	40	GAAB	
C[C@@]1(O)C[C@H](O)CN(C(=O)CCCN)C[C@H]1n1cnc2c(N)nc(N)nc21	257313482	USROJCIKSZALNK-YNHOBRIKSA-N	378.437	-1.385	0	40	GAAB	
O=C(Cc1ccc(-n2cnnn2)cc1)NCC(=O)N[C@@H]1CCS(=O)(=O)C1	53013421	WZYDMGWRTDBNFE-GFCCVEGCSA-N	378.414	-1.376	0	40	GAAB	
O=C1NC(=O)C(C2(C3C(=O)NC(=O)NC3=O)C(=O)Nc3ccccc32)C(=O)N1	8648169	JYHVZAPSPIKLTL-UHFFFAOYSA-N	385.292	-2.159	0	40	GAAB	
CCS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2c(S)ncnc21	5004633	KXAKPQRPMXMMAK-OXBUZNFYSA-N	376.460	-1.197	0	40	GAAB	
Nc1nc(S)c2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	5743117	BPZXYEUJBFHASJ-HAVMAKPUSA-N	379.291	-1.574	0	40	GAAB	in-vitro
Cn1c(=O)c2c(ncn2CC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)n(C)c1=O	9968961	VZHIIKCKOQVEHT-NSHDSACASA-N	395.441	-1.388	0	40	GAAB	
Nc1nc2c(nc(OCc3ccccc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4916541	RNSGUQLXDMZREX-LIBKGXAOSA-N	389.368	-1.108	0	40	GAAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc(N)nc(N)n2)C1=O	8883134	VRORHMVAKGJGJA-HNNXBMFYSA-N	381.360	-1.021	0	40	GAAB	
CC/C=C\CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	238760108	BNFFXQFOYCHESC-GHABTAJESA-N	394.417	-2.376	0	40	GAAB	biogenic,in-vitro
O=C(O)COC(=O)COC(=O)CCCCC(=O)OCC(=O)OCC(=O)O	201756989	CFQSCLPMSMNKLP-UHFFFAOYSA-N	378.286	-1.111	0	40	GAAB	
CCn1cc(C(=O)N[C@@H]2CO[C@H](Cn3c(C)cc(O)nc3=O)[C@@H](O)[C@H]2O)cn1	1615116630	CINIHPHUYIVHJA-RJZRQDKASA-N	393.400	-1.607	0	40	GAAB	
CCC[C@H](O)[C@H](O)/C=C/C1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@H](O)[C@H]1O	1772591361	VQWGPODDCMJNCY-BHEDTKKQSA-N	388.457	-1.252	0	40	GAAB	
NC(=O)C[C@@H](NC(=O)c1cccc(C(=O)N[C@H](CC(N)=O)C(=O)O)c1)C(=O)O	16386285	SHDQOPYXHHIBLD-NXEZZACHSA-N	394.340	-2.197	0	40	GAAB	
CC(=O)N[C@H]1C(O)[C@H](NC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O	5125104	KQAGNQWUZPAEIG-UCOZEVKMSA-N	388.373	-1.835	0	40	GAAB	
CCOC(=O)N1CCN(C(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)CC1	679467	OQLQFPIQAGMWPB-UHFFFAOYSA-N	378.389	-1.266	0	40	GAAB	
CSCC[C@H](N)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C1	643551721	FZRLZNGZERNAPY-AALSBFMBSA-N	394.534	-1.070	0	40	GAAB	
COc1ccc(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@H]2O)c(OC)c1	575426120	MZBRDMDMKVJSFY-NWDGAFQWSA-N	394.471	-1.270	0	40	GAAB	
Cn1ccnc1CN[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1	1549161613	NINZJZKYQFFHGY-ZMSDIMECSA-N	377.449	-1.238	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@@H]12	5015106	HLXRWTJXGMHOFN-HXZFJMNLSA-N	388.369	-1.943	0	40	GAAB	
CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ncc[nH]1	2332242066	CEDOCUHYONLQNH-AVGNSLFASA-N	384.462	-1.751	0	40	GAAB	
COCCNC(=O)CN(C)CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21	22011627	HEWKOMJDCBBZIN-UHFFFAOYSA-N	384.458	-1.083	0	40	GAAB	
Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCO)cc1	4338590	SUPSVHDQJWZXQR-CQSZACIVSA-N	385.442	-1.043	0	40	GAAB	
Cn1cc(S(=O)(=O)N2CCNC(=O)[C@H]2c2ccccc2)c(=O)n(C)c1=O	58209604	LIGHHVXYBKTBIQ-CYBMUJFWSA-N	378.410	-1.054	0	40	GAAB	
N=C(N)NCC[C@H](NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)O	5832493	LGYYAQNLSUMOQN-JTQLQIEISA-N	384.393	-1.241	0	40	GAAB	
CN(C)CCn1nnnc1SC[C@@H]1CS[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O	584578791	ZPVMFSAZTVIFLR-YSSBGUOXSA-N	387.491	-1.361	0	40	GAAB	
CN(C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1	9600503	IMNFGLQRCMTIFP-LLVKDONJSA-N	390.487	-1.111	0	40	GAAB	
CC(=O)OC[C@H]1O[C@@H](C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4204375	HCTJYUJESYMOGS-MBJXGIAVSA-N	375.330	-1.403	0	40	GAAB	
CNC(=O)[C@@H]1CN(C(=O)CN2C(=O)COCC2=O)CCN1Cc1ccccc1	257281590	OQALDHYXIJAOCN-HNNXBMFYSA-N	388.424	-1.169	0	40	GAAB	
S=C1NCCOCCOCCNC(=S)NCCOCCOCCN1	4257078	KYRYJWOVVIXRDK-UHFFFAOYSA-N	380.536	-1.005	0	40	GAAB	
Cn1c(=O)c2c(nc(CN3CCC(C(N)=O)CC3)n2CC(N)=O)n(C)c1=O	9187787	IABGQPMMPNFQMB-UHFFFAOYSA-N	377.405	-2.384	0	40	GAAB	
O=CN1CCN(c2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	253579590	ZVKIXNVZKYYSCC-IDTAVKCVSA-N	380.361	-2.578	0	40	GAAB	
Nc1nc2c(nc(OCc3ccccc3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4916543	RNSGUQLXDMZREX-XDYICZGBSA-N	389.368	-1.108	0	40	GAAB	
CC(=O)N[C@H]1[C@H](OC2=C[C@H]3OC(=O)C=C(C)[C@@H]3C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	34554787	LLFCSUYBSLLXPO-XQVVMAFLSA-N	381.381	-1.112	0	40	GAAB	biogenic
CC(=O)O[C@@H]1[C@H]2OC(=O)[C@H](OC(C)=O)[C@@H]2O[C@@H]1n1cnc2c(=O)[nH]c(=O)[nH]c21	105729533	KIADEQNQSFCQGC-LQHUWPKJSA-N	394.296	-1.901	0	40	GAAB	
Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)cn1	225599252	CURMLEPAGYRQHV-UHFFFAOYSA-N	393.491	-1.307	0	40	GAAB	
Cn1cnc(S(=O)(=O)N2CCO[C@]3(COCCN(S(C)(=O)=O)C3)C2)c1	2055812538	SZUUJTRQMPFDDL-ZDUSSCGKSA-N	394.475	-1.528	0	40	GAAB	
CS(=O)(=O)CCC(=O)N1CCO[C@]2(COCCN(S(C)(=O)=O)C2)C1	2055814197	LBROYACVJYKUMO-CYBMUJFWSA-N	384.476	-1.690	0	40	GAAB	
Nc1nc(S)c2ncn([C@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	5743116	BPZXYEUJBFHASJ-PXMDKTAGSA-N	379.291	-1.574	0	40	GAAB	
NC(=O)C[C@H](NC(=O)c1ccc(C(=O)N[C@H](CC(N)=O)C(=O)O)cc1)C(=O)O	16400940	FJSZWTDKNDSOBT-AOOOYVTPSA-N	394.340	-2.197	0	40	GAAB	
Nc1nc(I)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	40455052	MGEBVSZZNFOIRB-PXMDKTAGSA-N	393.141	-1.375	0	40	GAAB	
CC(=O)N1C2C3N(C(C)=O)[C@@H]4[C@@H](N3C(C)=O)N(C=O)[C@H]([C@H]1N4C=O)N2C(C)=O	103662966	SQDRIYSMLYEMBN-DJWVEFBQSA-N	392.372	-2.692	0	40	GAAB	
NC(=O)[C@@H](N)CCC(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C1	643551736	JCHOYTUTNUCPFG-QZPUYBJASA-N	391.465	-2.558	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1CC[C@@]2(C)O	31156306	XBGJTRDIWPEIMG-GDHAGNFOSA-N	390.385	-2.007	0	40	GAAB	biogenic,in-vitro
CC(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O	4200817	AGLWADPKQDJDAW-IRCOFANPSA-N	377.419	-3.052	0	40	GAAB	biogenic,in-vitro
NC(=O)COc1ccc(S(=O)(=O)NCCOCCN2C(=O)CCC2=O)cc1	575619715	MLWUOFVGXSPMCI-UHFFFAOYSA-N	399.425	-1.005	0	40	GAAB	
CS(=O)(=O)C(c1nc2nnc(N)n2nc1O)c1nc2nnc(N)n2nc1O	16942985	GQHAKSSNKAFSKO-UHFFFAOYSA-N	394.337	-2.938	0	40	GAAB	
C[C@@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)CO)C[C@@H](C)O1	20533398	NNOKNVFDDHLUBH-UTUOFQBUSA-N	381.433	-1.604	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@@H]2C	13407270	AMBQHHVBBHTQBF-RPRUFVBVSA-N	390.385	-2.151	0	40	GAAB	
CCC[C@](C)(COC(N)=O)COC(=O)N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	77302159	JJNJNGDGGZSOLF-PHMFMRBISA-N	394.377	-1.494	0	40	GAAB	in-vitro
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@H]1C[C@@H](O)[C@@H]2C	8681473	AMBQHHVBBHTQBF-XGVQIJEXSA-N	390.385	-2.151	0	40	GAAB	
Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(CC(=O)N2CCOCC2)c1=O	23141065	VBFUSFROBUPFLP-UHFFFAOYSA-N	387.462	-1.420	0	40	GAAB	
NCCCC(=O)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1	643551519	NBFJDUGVBOSIEX-MUIFIZLQSA-N	378.466	-1.785	0	40	GAAB	
C[C@@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1	22195387	JOLCBRIWNYDETJ-NSHDSACASA-N	399.473	-1.943	0	40	GAAB	
CCCn1c(N)c(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(=O)[nH]c1=O	22784658	GPOFFJKQGIWASA-UHFFFAOYSA-N	392.460	-1.392	0	40	GAAB	
CC1=C[C@H](O)[C@H](O)[C@@]2(C)[C@H]1C[C@@H]1OC(=O)[C@@H](O)[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]13[C@@H]24	59364489	YJIBLZYQKYKXFP-BUNSZYBOSA-N	396.436	-1.071	0	40	GAAB	
CC(=O)[C@@H](O)[C@H]1O[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O	87492654	XIDZOJLMCZAHNF-FWXGHANASA-N	390.341	-3.427	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O	95868320	DLGJWSVWTWEWBJ-GVRSJKECSA-N	379.318	-4.007	0	40	GAAB	
Cn1ccnc1C(=O)N[C@@H]1CO[C@H](Cn2cc(F)c(O)nc2=O)[C@@H](O)[C@H]1O	1615117124	FQWKPXQLBOVDBE-CHWFTXMASA-N	383.336	-2.259	0	40	GAAB	
CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(C(C)=O)c(=O)n1C	5759902	UNXWOPQHKJTFCJ-OFCVBJENSA-N	375.403	-2.083	0	40	GAAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O	6529798	KLZRBKCURHEAGF-UHFFFAOYSA-N	382.398	-1.176	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	4104827	AMBQHHVBBHTQBF-DHCJNOIJSA-N	390.385	-2.151	0	40	GAAB	biogenic,in-vitro
C[C@H]1[C@H]2[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C(=O)O)[C@@H]2C[C@H]1O	2061000100	JNNGEAWILNVFFD-OECMBKDGSA-N	376.358	-2.239	0	40	GAAB	
Cn1cc(C(=O)N[C@@H]2CO[C@H](Cn3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cn1	1615123325	TXCCQMAULFLLJB-VCDKRKBESA-N	388.388	-1.939	0	40	GAAB	
O=C(CCCN1C(=O)c2ccccc2C1=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	4027688	BFGRGLLJTIQZQG-GQBZBPDPSA-N	394.380	-2.021	0	40	GAAB	biogenic
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@H](n1cnc3nc(O)[nH]c(=O)c31)[C@H]2OC(C)=O	36644251	ZECWZCNFRIDGKJ-VQAIZDJRSA-N	394.296	-1.489	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C(=O)C[C@@H]12	67912734	LPOVXLVQNSEZGE-IGCTVWQBSA-N	388.369	-1.943	0	40	GAAB	biogenic,in-vitro
CN(C)c1nc(CNC(=O)CN2C(=O)CCC2=O)nc(N2CCOCC2)n1	575605759	FCPZLHKWEPSWOL-UHFFFAOYSA-N	377.405	-1.461	0	40	GAAB	
COc1nc(O)c(Br)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)n1	8652676	KJDPOGUTOZJGGF-AVIDFEGHSA-N	382.167	-1.835	0	40	GAAB	
COCCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C	6174405	RUEQPHSTCIZZGF-UHFFFAOYSA-N	378.433	-1.223	0	40	GAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	95871174	USJPBCYUZSGJII-BLQWJJLMSA-N	397.377	-4.599	0	40	GAAB	
OCCN1CCOCCOCCOCCN(CCO)CCOCCOCC1	4955672	CGSNOSZWDYWUAQ-UHFFFAOYSA-N	394.509	-1.328	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1OC1=C[C@H]2OC(=O)C=C(C)[C@@H]2C=C1	35052814	LLFCSUYBSLLXPO-JMTSRPSESA-N	381.381	-1.112	0	40	GAAB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)CNC(=O)OCc2ccccc2)[C@H]1O	4900918	IDQIBTHJGXCMII-CWCFIDOXSA-N	384.385	-1.517	0	40	GAAB	
O=C(NC/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)C(F)(F)F	43771849	MBPYSSRDTGXWJD-HFVMFMDWSA-N	379.291	-1.131	0	40	GAAB	in-vitro
CC(=O)O[C@H](C(=O)O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O	59605873	RITGLGZGMSTJIQ-IWDIQUIJSA-N	378.286	-1.118	0	40	GAAB	
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H](CO)CC[C@H]12	85643885	XJOPDXRZTFGTIW-FDXZEBRRSA-N	376.358	-2.238	0	40	GAAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	77269622	DRHGSSXSNNHAAL-GYGCLDJXSA-N	383.350	-5.253	0	40	GAAB	in-vitro
CC1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1	5222711	MLZAFEOJTFYGSN-CYFJXOGMSA-N	380.405	-1.450	0	40	GAAB	
O=C([C@@H]1CCCN1)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1	643551560	SQSLKTPMNHAYGX-MZBWOGCUSA-N	390.477	-1.772	0	40	GAAB	
CN(C)c1nc(O[C@@H]2[C@H]([C@H](O)CO)O[C@@H]3OC(C)(C)O[C@H]32)nc(N(C)C)n1	5648768	AWLCDOOEMDONLZ-CSYMLDBXSA-N	385.421	-1.019	0	40	GAAB	
COc1ccc(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@@H]2O)c(OC)c1	575426121	MZBRDMDMKVJSFY-RYUDHWBXSA-N	394.471	-1.270	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@H]2C	245238745	AMBQHHVBBHTQBF-FVJKNHLISA-N	390.385	-2.151	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@H](n1cnc3c(=O)[nH]c(O)nc31)[C@@H]2OC(C)=O	36644225	KIADEQNQSFCQGC-DUYQIWHPSA-N	394.296	-1.489	0	40	GAAB	
O=C(Cc1ccncc1)N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O	1615124473	XLSRYVMGPJRUFO-AVRGHOLYSA-N	376.369	-1.808	0	40	GAAB	
Cn1c(=O)c2c(ncn2CC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)n(C)c1=O	9968960	VZHIIKCKOQVEHT-LLVKDONJSA-N	395.441	-1.388	0	40	GAAB	
CC(=O)O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O	4536628	RITGLGZGMSTJIQ-BJDJZHNGSA-N	378.286	-1.118	0	40	GAAB	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](n2ncc(=O)[nH]c2=O)O[C@H](C)[C@H]1OC(C)=O	5385819	BCNBZVDVTAVRER-OAIQDXLASA-N	385.329	-1.356	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12	13814978	HLXRWTJXGMHOFN-UDHWGNCTSA-N	388.369	-1.943	0	40	GAAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CC[C@@H](N3C(=O)COC3=O)C2)n(C)c1=O	225702289	BAPFACILCHUEJN-SECBINFHSA-N	390.356	-1.987	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@H]2C	245238746	AMBQHHVBBHTQBF-OTPPTWKFSA-N	390.385	-2.151	0	40	GAAB	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OCCN1C(=O)c2ccccc2C1=O	245241654	MDZVGYXIHPWDNV-ZFHCCXERSA-N	394.380	-1.757	0	40	GAAB	
CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1C1CCOCC1	2332242057	AOJAFBOEFNZYEB-QEJZJMRPSA-N	388.490	-1.496	0	40	GAAB	
CO[C@@H]1[C@@H](C(=O)O)O[C@@H](OC[C@@H](O)COC(=O)c2ccccc2)[C@H](O)[C@H]1O	2332242477	WABXCHSXDQQJGL-WFGKFZIPSA-N	386.353	-1.233	0	40	GAAB	
Oc1nnc(SC[C@H](O)[C@@H](O)CSc2nnc(O)nc2O)c(O)n1	334160983	QCQRWKIWTYJRLR-IMJSIDKUSA-N	376.376	-1.515	0	40	GAAB	
CO[C@H]1CN(C(C)=O)CCCN(C(=O)CCN)CCCCOC[C@H](O)[C@@H]1O	643585915	BUUGOCIZVPDAHF-BQFCYCMXSA-N	389.493	-1.050	0	40	GAAB	
CC(=O)O[C@H]1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](n3cnc4nc[nH]c(=O)c43)O[C@@H]12	222021716	LQPLXQGQINRMSB-GIBVNIFISA-N	378.297	-1.194	0	40	GAAB	
O=C(N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1)C1CCOCC1	1549161935	RACHTBHRAAGORG-GVDBMIGSSA-N	395.460	-1.219	0	40	GAAB	
CC(C)(COC[C@H](O)CN1CCNCC1)COC[C@H](O)CN1CCNCC1	1857524236	JXVXHCIRKFBUPC-QZTJIDSGSA-N	388.553	-1.422	0	40	GAAB	
CN1CCN(C[C@]2(O)CCCN(C(=O)CN3CCN(CCO)CC3)CC2)CC1	257242464	ICRKANZTUTWDSP-FQEVSTJZSA-N	397.564	-1.413	0	40	GAAB	
Cc1nn(C)cc1C(=O)N[C@@H]1CO[C@H](Cn2cc(F)c(O)nc2=O)[C@@H](O)[C@H]1O	1615118701	MNJPJYGHRXLXFX-FVCCEPFGSA-N	397.363	-1.951	0	40	GAAB	
CC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C)CCCN	299754534	GUZSAGHLIHKDIF-PWSUYJOCSA-N	387.437	-2.168	0	40	GAAB	
O=C(Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1)c1ccccc1	4534266	WZKJANWNNBJHRS-HMECCHRJSA-N	387.352	-1.017	0	40	GAAB	
COCC(=O)NC[C@@]1(O)COCCN(C(=O)Cc2c(C)nc(N)nc2C)C1	257294367	QTUKJMJNJGIMSF-KRWDZBQOSA-N	381.433	-1.429	0	40	GAAB	
CN(CC(=O)NC1CC1)C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1	23252074	CAOWRVJYSIBFIM-UHFFFAOYSA-N	381.477	-1.800	0	40	GAAB	
O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O	14414258	VKGZCEJTCKHMRL-UQXCDVRISA-N	383.317	-2.222	0	40	GAAB	biogenic
CC(=O)OC[C@H]1OC[C@@](OC(C)=O)(N2C=N[C@H]3C(=O)NC=N[C@@H]32)[C@@H]1OC(C)=O	24718523	OZQYDSPHYVRXFI-PAURTPPISA-N	396.356	-1.664	0	40	GAAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCN[C@H]1CS(=O)(=O)C[C@@H]1O	575426372	SBRWRKKPWPUDHG-RYUDHWBXSA-N	392.455	-1.281	0	40	GAAB	
COCCn1c(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc2c(=O)n(C)c(=O)n(C)c21	11835563	XTWQHTIANMRJJL-SNVBAGLBSA-N	398.441	-1.398	0	40	GAAB	
CCC[C@@](C)(COC(N)=O)COC(=O)N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	77302158	JJNJNGDGGZSOLF-LRZAEFKCSA-N	394.377	-1.494	0	40	GAAB	in-vitro
COc1ccc(OC)c(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@H]2O)c1	575424748	WQNNITLGHRBOGJ-VXGBXAGGSA-N	394.471	-1.270	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@H](n1cnc3c(=O)[nH]c(O)nc31)[C@H]2OC(C)=O	36644224	KIADEQNQSFCQGC-GUQUVYQDSA-N	394.296	-1.489	0	40	GAAB	
COC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1	5275163	JNXSIMBACYZUEN-MISXGVKJSA-N	394.428	-1.439	0	40	GAAB	
CN(C(=O)CC[C@H](N)C(N)=O)[C@H]1CC[C@@](O)(Cn2ccc(O)nc2=O)[C@H](O)C1	257278443	OCHUQKLBOBXTNP-KVFJLYFUSA-N	397.432	-2.355	0	40	GAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@H](N)CCC(=O)O)[C@@H]1O	4830520	BISOTIWDXUTHGX-ATUQFCLDSA-N	395.376	-2.664	0	40	GAAB	
C[C@H](OC(=O)/C=C/C(=O)O[C@H](C)C(=O)N1CCNC1=O)C(=O)N1CCNC1=O	12620714	XPMWSUIIPKAYME-LDYOUVJNSA-N	396.356	-1.490	0	40	GAAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	225701317	FBKUHPAPHARZHG-KATARQTJSA-N	397.500	-1.746	0	40	GAAB	
O=C(N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O)c1ncccc1O	1615117991	DNAACVSPWFNDRI-UMGHXEBTSA-N	378.341	-2.031	0	40	GAAB	
COC(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)c(OC)c1	62725175	JOUTXQPHNOCSOW-XGYYKPKNSA-N	385.369	-1.196	0	40	GAAB	
COc1cc(/C=C/C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4095955	KKLWTTVTWMTNBP-KYXYLJOWSA-N	386.353	-1.020	0	40	GAAB	biogenic,in-vitro
CCCN(C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)[C@@H]1CCS(=O)(=O)C1	9468452	NORCYKZLMXZMDE-LLVKDONJSA-N	397.457	-1.141	0	40	GAAB	
Cn1c(=O)c2c(ncn2[C@H]2CN(C(=O)CCN)C[C@H](O)C[C@]2(C)O)n(C)c1=O	585284448	FSPHTYVJJNJQJN-RLFDGXBXSA-N	394.432	-2.332	0	40	GAAB	
O=C(O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12	59586804	ZVXWFPTVHBWJOU-SVPUSWPGSA-N	390.341	-3.347	0	40	GAAB	biogenic,in-vitro
O=C(NCCO)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1	12140275	XZOQJDFLUBIKCE-SNVBAGLBSA-N	377.444	-1.290	0	40	GAAB	
O=C(CN1CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)CC1)NC1CC1	62580119	DGQFRGPDXSKVBW-UHFFFAOYSA-N	379.504	-1.210	0	40	GAAB	
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O	83260792	ACKXCNXSQYSCQN-FWEIWLOMSA-N	383.350	-5.253	0	40	GAAB	
Cc1cn(C[C@H]2OC[C@@H](NC(=O)c3cccnc3)[C@H](O)[C@@H]2O)c(=O)nc1O	2037976891	DTUZLPLZVPBGBU-YIYPIFLZSA-N	376.369	-1.428	0	40	GAAB	
Cc1ncccc1C(=O)N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O	1615120673	MAALVVWRIPXIIH-RJZRQDKASA-N	376.369	-1.428	0	40	GAAB	
Cn1c(=O)c2c(ncn2CCC(=O)Nc2nc(CC(N)=O)cs2)n(C)c1=O	10376457	ONZGDIZBFHTUCN-UHFFFAOYSA-N	391.413	-1.053	0	40	GAAB	
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)NCCn1c(=O)oc2cccnc21	72343066	FUFGYYQTWPDPEE-UHFFFAOYSA-N	385.340	-1.457	0	40	GAAB	
O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	19142461	NSJDMSBFUJXXCX-LIBKGXAOSA-N	396.404	-3.155	0	40	GAAB	
O=C(CCN1C(=O)c2ccccc2C1=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	504156324	MMHRYLAHFJNLDZ-IMQBETSWSA-N	380.353	-2.411	0	40	GAAB	biogenic
CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C(C)=O)c(=O)n1C	5759906	UNXWOPQHKJTFCJ-DLOONRPBSA-N	375.403	-2.083	0	40	GAAB	
CC1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	8740170	MLZAFEOJTFYGSN-IDTAVKCVSA-N	380.405	-1.450	0	40	GAAB	biogenic
Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2CC(N)=O)n(C)c1=O	20331695	JEORNRXCKDKAIK-UHFFFAOYSA-N	379.421	-2.971	0	40	GAAB	
Cc1cc(C)n2nc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc2n1	2662585	IGFVSFOGNFOOPD-UHFFFAOYSA-N	387.356	-1.240	0	40	GAAB	
Cc1nnc2sc(SCC(=O)Nc3cc(=O)n(C)c(=O)n3C)nn2c1=O	9808618	UKAADFRGENEUOV-UHFFFAOYSA-N	395.426	-1.017	0	40	GAAB	
NCCCCCCNc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13424993	LLZUUOCTFORBDZ-ADGXKJENSA-N	382.421	-1.338	0	40	GAAB	
C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)CCN(C[C@@H](C)O)C[C@@H](C)O	22576478	LWMWZNOCSCPBCH-NTZUZEMLSA-N	393.569	-1.204	0	40	GAAB	
Cn1c(=O)c2ncn([C@@H]3CN(C(=O)CCCC(=O)O)C[C@H]3O)c2n(C)c1=O	257326812	WYSFKVXIEPGPPT-NXEZZACHSA-N	379.373	-1.567	0	40	GAAB	
CCCC12CN3CC(CCC)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C2=O	19331384	NVVUTFHBWBIRLZ-CETAUKEDSA-N	386.489	-1.465	0	40	GAAB	biogenic
COCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1	31809166	LNRCBDPGLAMSRS-LLVKDONJSA-N	388.446	-1.075	0	40	GAAB	
O=C(C[C@H](NCCCN1CCOCC1)C(=O)O)NCCCN1CCOCC1	16778884	QNHQWDWZAWKDMP-INIZCTEOSA-N	386.493	-1.020	0	40	GAAB	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	43505242	KFEUJDWYNGMDBV-DNXXAFDGSA-N	383.350	-5.253	0	40	GAAB	in-vivo
CN1C(=O)[C@@H](NC(=O)C(=O)NC[C@@H](O)CN2CCOCC2)c2ccccc21	101681538	PJDGGXXDRNMEGV-DOMZBBRYSA-N	376.413	-1.370	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)O[C@@H](CO)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	253611387	IXWNIYCPCRHGAE-FMXPAELKSA-N	383.350	-5.253	0	40	GAAB	
C[C@@H](NC(=O)C1=C[C@@H](NS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)C1)C(N)=O	4221777	CDVBDLJZBASUJT-UGKPPGOTSA-N	389.455	-1.563	0	40	GAAB	biogenic,in-vitro
Nc1nc2c(nc(OCc3ccccc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	4916531	RNSGUQLXDMZREX-NFOTXUCKSA-N	389.368	-1.108	0	40	GAAB	
CC1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1	5222723	MLZAFEOJTFYGSN-ZMZKGCHWSA-N	380.405	-1.450	0	40	GAAB	
Cn1c(=O)c2c(ncn2CCC(=O)N2CCN(c3cnccn3)CC2)n(C)c1=O	11545576	SDFXFNRGZDOPCQ-UHFFFAOYSA-N	398.427	-1.037	0	40	GAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](NC(=O)[C@H](N)CCC(=O)O)[C@H]1O	4830519	BISOTIWDXUTHGX-UQCUPIGKSA-N	395.376	-2.664	0	40	GAAB	
Cn1cc(CC(=O)N[C@@H]2[C@H]3C[C@H]2N(C(=O)CCn2cc[nH]c(=O)c2=O)C3)cn1	1615611740	QAUGVHDGZQNGBG-WOSRLPQWSA-N	386.412	-1.382	0	40	GAAB	
C[C@H](OC(=O)/C=C/C(=O)O[C@@H](C)C(=O)N1CCNC1=O)C(=O)N1CCNC1=O	9494470	XPMWSUIIPKAYME-OHINUGQQSA-N	396.356	-1.490	0	40	GAAB	
CC(=O)N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O	225498617	ZBTNSISQNMLJPX-NGFQHRJXSA-N	387.462	-2.245	0	40	GAAB	biogenic,in-vitro
CS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@@]3(CCSC3)C2=O)CC1	28073958	GKBPSLASACFVLJ-CYBMUJFWSA-N	376.460	-1.482	0	40	GAAB	
CC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)NCC(=O)O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	6232666	QCBKOFMARPFBBC-OJROKELRSA-N	388.373	-1.300	0	40	GAAB	
COC(=O)COC(=O)[C@@H]1[C@H](C(N)=O)N(CC(=O)OC)CCN1CC(=O)OC	22859168	SVZUSFFHJJEQOI-OLZOCXBDSA-N	389.361	-3.111	0	40	GAAB	
COCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCC4)[C@@H]3C(=O)N2C1	3839326	XOFWLOCFWCHGFF-XPCVCDNBSA-N	378.429	-1.382	0	40	GAAB	biogenic,in-vitro
CCNC(=O)NC(=O)[C@H](C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9963691	DDDXROMSDKYGJM-QMMMGPOBSA-N	380.361	-1.789	0	40	GAAB	
CC(=O)N[C@@H]1[C@@H](OC2=C[C@@H]3OC(=O)C=C(C)[C@@H]3C=C2)O[C@H](CO)[C@H](O)[C@@H]1O	32594423	LLFCSUYBSLLXPO-HYFQUOKESA-N	381.381	-1.112	0	40	GAAB	
Cn1c(=O)c2c(ncn2CC(=O)NCCn2c(=O)oc3cccnc32)n(C)c1=O	72343072	DMIJOMQCTXIPFP-UHFFFAOYSA-N	399.367	-1.447	0	40	GAAB	
C[C@@H]1CCN(S(=O)(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)C1	95465721	KCGJLOZVHXDNKM-CQSZACIVSA-N	395.551	-1.317	0	40	GAAB	
NC(=O)C[C@H](NC(=O)c1cccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1)C(=O)O	16386282	SHDQOPYXHHIBLD-UWVGGRQHSA-N	394.340	-2.197	0	40	GAAB	
CC1=C2C[C@H]3OC(=O)[C@H](O)[C@@]4(O)[C@@H](C)[C@@H](O)[C@H](O)[C@@H]([C@@]34C)[C@@]2(C)[C@H](O)[C@@H](O)C1	67912696	KHGBORGCCDJDRD-UTVYUYPLSA-N	398.452	-1.150	0	40	GAAB	biogenic,in-vitro
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1C=C[C@]2(O)CO	113799804	HPWWQPXTUDMRBI-NHUUMOAXSA-N	390.341	-3.347	0	40	GAAB	
CS(=O)(=O)N1CCN(C(=O)CCC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	20717343	KZPOUUFVRUWYQK-NSHDSACASA-N	381.476	-1.826	0	40	GAAB	
CC(=O)OC[C@@H]1O[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	65748739	PAOSLUFSNSSXRZ-USYNLRDCSA-N	384.334	-4.825	0	40	GAAB	
Cc1cc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1	3294648	NDNBFBKIJBDZKO-UHFFFAOYSA-N	376.329	-1.088	0	40	GAAB	
CNC(=O)c1cnn(-c2nc(N)c3ncn([C@H]4O[C@@H](CO)[C@H](O)[C@@H]4O)c3n2)c1	3598383	LZPZPHGJDAGEJZ-XPXLTNGVSA-N	390.360	-2.435	0	40	GAAB	
CC1(C)NC(=O)N(C[C@H](O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1=O	71282924	UDNNOADCVNBNNQ-QWHCGFSZSA-N	388.490	-1.518	0	40	GAAB	
CN(C)C(=O)CN1[C@@H]2CN(C(=O)N3CCOCC3)C[C@@H]2OCCS1(=O)=O	1534645885	PLRMHCCHNYDZCI-OLZOCXBDSA-N	390.462	-1.758	0	40	GAAB	
O=C(NCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	4338598	LROYWEFBUSQFJS-ZDUSSCGKSA-N	389.405	-1.213	0	40	GAAB	
COc1ccc(OC)c(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	575420575	CVCXRODLTXHENJ-VXGBXAGGSA-N	395.455	-1.155	0	40	GAAB	
Cc1cc(O)nc(=O)n1C[C@H]1OC[C@@H](NC(=O)c2cncn2C)[C@H](O)[C@@H]1O	2037977861	QUBLHGIDYQMRKV-QIRAZROLSA-N	379.373	-2.090	0	40	GAAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	4429548	ZPBQWDUYRAETEB-ZSLBOAEBSA-N	376.387	-2.277	0	40	GAAB	
Cn1c(=O)c2[nH]c(CCc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)nc2n(C)c1=O	8612354	AZDQOGJHRRZXFQ-UHFFFAOYSA-N	386.372	-1.981	0	40	GAAB	
Cc1cccnc1C(=O)N[C@@H]1CO[C@H](Cn2cc(F)c(O)nc2=O)[C@@H](O)[C@H]1O	1615117905	JQAHQIQLSQNDGZ-MHDGFBEUSA-N	394.359	-1.289	0	40	GAAB	
CC(=O)O[C@@H](CO)C(NC(=O)N1C(=O)C=CC1=O)NC(=O)N1C(=O)C=CC1=O	1703873	JIMJYEGKQLUQQY-QMMMGPOBSA-N	394.296	-2.494	0	40	GAAB	
Cn1c(=O)c2[nH]c(N3CCN(C(=O)CN4CCCC4)CC3)nc2n(C)c1=O	4741471	VXOXBIXHIPNFPB-UHFFFAOYSA-N	375.433	-1.295	0	40	GAAB	
Cc1cn2nc(C(=O)NC[C@@]3(c4nccn4C)NC(=O)NC3=O)cc2c(=O)[nH]1	1616035216	RLCMHHPIGOBHLK-INIZCTEOSA-N	384.356	-1.471	0	40	GAAB	
CC(=O)N[C@H](C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)SN=O	38722777	QNMMQEFPNFRVFP-NGJUZXDCSA-N	381.407	-2.400	0	40	GAAB	in-vitro
O=C(O)CC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)O	15721965	AJCRQOHDLCBHFA-SRVKXCTJSA-N	381.389	-1.377	0	40	GAAB	
CC1(C)NC(=O)N(C[C@@H](O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1=O	71282923	UDNNOADCVNBNNQ-OLZOCXBDSA-N	388.490	-1.518	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	105376865	HLXRWTJXGMHOFN-ZQLSWLFWSA-N	388.369	-1.943	0	40	GAAB	biogenic
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	4104826	AMBQHHVBBHTQBF-UAXZZBSASA-N	390.385	-2.151	0	40	GAAB	biogenic,in-vitro
CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	38308095	HZJDMJJGLSPWNV-YZIZBFEWSA-N	384.378	-3.963	0	40	GAAB	
Cc1ccc(C(=O)N[C@@H]2CO[C@H](Cn3cc(F)c(=N)nc3O)[C@@H](O)[C@H]2O)nc1	1615121532	OIDIFFFPKADCJP-YIYPIFLZSA-N	393.375	-1.170	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(OC)=CC[C@H]12	21992874	OLWNFQDHCGPALB-JNJWYLLMSA-N	388.369	-1.618	0	40	GAAB	
CNC(=O)C1(N=c2ccn(C)[nH]2)CCN(S(=O)(=O)c2cn(C)cn2)CC1	2055746406	YBLDFGAIPHTNSK-UHFFFAOYSA-N	381.462	-1.043	0	40	GAAB	
CN1CCC(N[C@@H]2[C@@H](O)CO[C@@H]2Cn2cc(CN3CCOCC3)nn2)CC1	1549160272	CISIEUTTWKJAAC-RCCFBDPRSA-N	380.493	-1.078	0	40	GAAB	
CN1[C@H]2OC3O[C@@H]4[C@@H](OC3O[C@H]2N(C)S1(=O)=O)N(C)S(=O)(=O)N4C	18255490	WYGDRTHBFXGXAZ-RMJMHHOKSA-N	386.408	-2.719	0	40	GAAB	
CONS(=O)(=O)c1ccc(C(=O)NCCN2CCS(=O)(=O)CC2)cc1	69508167	CGPURECGOKBXDB-UHFFFAOYSA-N	391.471	-1.014	0	40	GAAB	
C[C@@H](OC(=O)Cn1ncn(C)c1=O)C(=O)N1CCN(c2ncccn2)CC1	95466548	NLFOTYOTSMMDHQ-GFCCVEGCSA-N	375.389	-1.348	0	40	GAAB	
Cc1cc(NC(=O)CN2CCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)no1	36408808	QJUHAURNLKADSE-UHFFFAOYSA-N	376.373	-1.384	0	40	GAAB	
NCCCC[C@@H](N)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C1	643586582	SRHOJQHFXPKINB-ZHCJQAHYSA-N	391.509	-1.695	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1CC[C@]2(C)O	105153542	XBGJTRDIWPEIMG-JTZTUSFRSA-N	390.385	-2.007	0	40	GAAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	59065580	HMQPEDMEOBLSQB-ZUQMCDMZSA-N	383.350	-5.253	0	40	GAAB	in-vitro
CS(=O)(=O)CC[C@H]1NC(=O)N(CN2CCN(c3ncccn3)CC2)C1=O	12979397	OTBJKBSAVYPZMT-GFCCVEGCSA-N	382.446	-1.089	0	40	GAAB	
CCOC(=O)C(=O)N1CCN([C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)CC1	97002247	HBTJNBBJLSXNRN-QWHCGFSZSA-N	389.474	-1.272	0	40	GAAB	
Nc1ncnc2c1nc(I)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	167857731	CYOIMLAHGVOKIG-FJFJXFQQSA-N	393.141	-1.375	0	40	GAAB	
Nc1ncnc2c1ncn2C[C@H]1OC[C@@H](NC(=O)c2cccnc2)[C@H](O)[C@@H]1O	2037978062	RWJBKVUXIGDAMP-MHDGFBEUSA-N	385.384	-1.277	0	40	GAAB	
CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)c2cnccn2)[C@@H](O)[C@H](O)C1)C(N)=O	3840062	AVKVOAKRJPZSFS-QHSBEEBCSA-N	391.428	-1.357	0	40	GAAB	biogenic,in-vitro
O=P(O)(O)OC[C@H]1O[C@@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O	13515641	PQGCEDQWHSBAJP-AIHAYLRMSA-N	390.067	-2.231	0	40	GAAB	in-vitro
Cc1cn(C[C@H]2OC[C@@H](NC(=O)c3ccccn3)[C@H](O)[C@@H]2O)c(=O)nc1O	2037976881	AWLHBYMXLHVDJL-YIYPIFLZSA-N	376.369	-1.428	0	40	GAAB	
CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccccn1	2332242275	YGLZZFZFIKHFQX-JYJNAYRXSA-N	395.485	-1.079	0	40	GAAB	
Cn1c(N)c(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(=O)n(C)c1=O	22786921	CVYFHDQRPGBPGM-UHFFFAOYSA-N	378.433	-2.255	0	40	GAAB	
COCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1	31809169	LNRCBDPGLAMSRS-NSHDSACASA-N	388.446	-1.075	0	40	GAAB	
O=C(O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@@H]12	2060993655	ZVXWFPTVHBWJOU-LTYSOAORSA-N	390.341	-3.347	0	40	GAAB	
O=c1[nH]nc(Sc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	6447031	VDVPCPQPPNLUPC-JZLPGKTESA-N	395.357	-2.639	0	40	GAAB	
C1CNCCNCC(C2CNCCNCCCNCCNC2)CNCCNC1	22442907	KQMSYFWGOQIZPD-UHFFFAOYSA-N	398.644	-2.257	0	40	GAAB	biogenic
CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)[C@H](N)C(C)C)[C@@H](O)[C@H](O)C1)C(N)=O	3838850	JCOIECPDIUOPGC-KJWHEZOQSA-N	384.477	-1.477	0	40	GAAB	biogenic,in-vitro
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	4082212	HLXRWTJXGMHOFN-AYBLCJJHSA-N	388.369	-1.943	0	40	GAAB	
CC[C@]1(C)NC(=O)N(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)C1=O	22931028	ADMRRDPLCCTZAM-KRWDZBQOSA-N	380.449	-1.366	0	40	GAAB	
CNC(=O)[C@H]1CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CCN1C	257248283	JCYJNJWIPMFPCH-GFCCVEGCSA-N	380.426	-1.280	0	40	GAAB	
O=C(NC/C=C/c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O)C(F)(F)F	43771812	DMXZSDJKAIYXMV-TVIFIVJDSA-N	395.290	-2.160	0	40	GAAB	in-vitro
C[C@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1	22195384	JOLCBRIWNYDETJ-LLVKDONJSA-N	399.473	-1.943	0	40	GAAB	
CC1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1	5222700	MLZAFEOJTFYGSN-AGSIJNCFSA-N	380.405	-1.450	0	40	GAAB	
CC(C)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1=O	19656208	KROGPJVUWYPQBC-AWEZNQCLSA-N	388.490	-1.036	0	40	GAAB	
Cn1c(N)c(C(=O)CN2CCCC[C@@H]2CNS(C)(=O)=O)c(=O)n(C)c1=O	40072418	YHKIUMRTIKJCKL-SNVBAGLBSA-N	387.462	-1.747	0	40	GAAB	
O=C(NCNC(=O)N[C@]1(CO)NC(=O)NC1=O)N[C@@]1(CO)NC(=O)NC1=O	1772490919	GAZOQRUEIUBTNF-PHIMTYICSA-N	388.297	-5.402	0	40	GAAB	
CC(=O)Cn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C	5668558	GIJJGBHFMKUNQU-UHFFFAOYSA-N	376.417	-1.280	0	40	GAAB	
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@H](n1cnc3nc(O)[nH]c(=O)c31)[C@H]2OC(C)=O	36644249	ZECWZCNFRIDGKJ-GUQUVYQDSA-N	394.296	-1.489	0	40	GAAB	
Nc1ncnc2c1nc(I)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	167857942	CYOIMLAHGVOKIG-FTWQFJAYSA-N	393.141	-1.375	0	40	GAAB	
COC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c(OC)c1	216303542	JOUTXQPHNOCSOW-NMNMXBMNSA-N	385.369	-1.196	0	40	GAAB	
CS(=O)(=O)CCC(=O)N1CCO[C@@]2(COCCN(S(C)(=O)=O)C2)C1	2055814198	LBROYACVJYKUMO-ZDUSSCGKSA-N	384.476	-1.690	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@@H]2C	1076447881	AMBQHHVBBHTQBF-NRCBENQYSA-N	390.385	-2.151	0	40	GAAB	
Cc1ccn(CCC(=O)N[C@@H]2CO[C@H](Cn3ccc(O)nc3=O)[C@@H](O)[C@H]2O)n1	1615120504	LHCRLTKWIMGXRX-AVRGHOLYSA-N	393.400	-1.850	0	40	GAAB	
Cn1c(N)c(C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)c(=O)n(C)c1=O	3306586	GJGFCRVZSJOIBO-UHFFFAOYSA-N	399.367	-1.254	0	40	GAAB	
CC(=O)OCCn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C	9144926	JLJGKLGEGBSCMS-UHFFFAOYSA-N	378.389	-1.345	0	40	GAAB	
Cn1c(N)c(C(c2ccc(F)cc2)c2c(N)n(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O	40154804	XAHNSJWZEUQPEN-UHFFFAOYSA-N	388.359	-1.056	0	40	GAAB	
O=C([C@H]1CCCN1)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C1	643586581	SQSLKTPMNHAYGX-ZHCJQAHYSA-N	390.477	-1.772	0	40	GAAB	
NC(=O)C[C@@H](NC(=O)c1ccc(C(=O)N[C@H](CC(N)=O)C(=O)O)cc1)C(=O)O	16400937	FJSZWTDKNDSOBT-NXEZZACHSA-N	394.340	-2.197	0	40	GAAB	
Cc1cn([C@H]2CN(C(=O)[C@@H](N)CCC(=O)O)C[C@H](O)C[C@]2(C)O)c(O)nc1=O	257306588	SUYOMEVZIQYZMM-QLQJRFMMSA-N	398.416	-1.665	0	40	GAAB	
Cc1cnc(C(=O)N[C@@H]2CO[C@H](Cn3cc(C)c(O)nc3=O)[C@@H](O)[C@H]2O)cn1	1615116583	CAQGSHFHCHWSKF-YIYPIFLZSA-N	391.384	-1.725	0	40	GAAB	
CC(=O)OC[C@H]1O[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	65748736	PAOSLUFSNSSXRZ-BLQXBRPPSA-N	384.334	-4.825	0	40	GAAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCN)[C@@H]1CS(=O)(=O)C[C@H]1O	575426166	NRVWTERJUQXGED-VXGBXAGGSA-N	392.455	-1.199	0	40	GAAB	
COc1ccc(OC)c(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@H]2O)c1	575420573	CVCXRODLTXHENJ-NWDGAFQWSA-N	395.455	-1.155	0	40	GAAB	
CC(=O)O[C@H]1[C@H](C)O[C@@H](n2ncc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5385817	BCNBZVDVTAVRER-SCSNWIRCSA-N	385.329	-1.356	0	40	GAAB	
CC(=O)N[C@H]1[C@H](OC2=C[C@@H]3OC(=O)C=C(C)[C@H]3C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	34554784	LLFCSUYBSLLXPO-PXVZDVJCSA-N	381.381	-1.112	0	40	GAAB	biogenic
C[C@@H](C(=O)O)[C@H](Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C(=O)O	5492925	HWVUUTNORPSCNF-GDPMAWPOSA-N	397.344	-1.976	0	40	GAAB	
Cn1nc(N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(=O)n(C)c1=O	12751539	NQMAGOSDNGSPIL-CQSZACIVSA-N	387.396	-1.032	0	40	GAAB	
CC(C)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	72320090	IJPILWLAYQFNOD-UQSUZELCSA-N	382.406	-2.688	0	40	GAAB	biogenic,in-vitro
CC(=O)N1CCN(C(=O)[C@@H]2CS[C@@H]3[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N23)CC1	257316231	VERWBAUHTIBGLG-ANYOLZDRSA-N	389.430	-3.596	0	40	GAAB	
CC(=O)O[C@@H](C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O	15249300	RITGLGZGMSTJIQ-DDHJBXDOSA-N	378.286	-1.118	0	40	GAAB	
CC(=O)N1CCC(N2C[C@H](O)[C@@H](n3cnc4c(=O)n(C)c(=O)n(C)c43)C2)CC1	1615158228	QUGRYHIMNZQJEP-KBPBESRZSA-N	390.444	-1.338	0	40	GAAB	
O=C(CCc1cccnc1)N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O	2037977962	AKEFUUUPDBQFIJ-UTJXIGIESA-N	390.396	-1.418	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H](C)[C@H](O)C[C@@H]12	8681472	AMBQHHVBBHTQBF-ULXCGVIGSA-N	390.385	-2.151	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@H]2C	1857777741	AMBQHHVBBHTQBF-FGBXKQKESA-N	390.385	-2.151	0	40	GAAB	
CN1CCN(C(=O)C(Sc2nnnn2C)C(=O)N2CCN(C)CC2)CC1	16363625	MUQVWSGCODYZFL-UHFFFAOYSA-N	382.494	-1.781	0	40	GAAB	
O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(=O)c2cccnc2)[C@H](O)[C@@H]1O)c1cccnc1	100741432	NCZNDBZLAYJFKO-YZXKGSGOSA-N	390.348	-1.315	0	40	GAAB	biogenic
O=C(O)[C@@H](Cc1c[nH]c2ccc(O)cc12)NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	5567555	KIZITXJYDFCILU-IETPZCKNSA-N	382.369	-1.740	0	40	GAAB	
CC(=O)N[C@H]1C(O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O	1583310	KQAGNQWUZPAEIG-QEPWDTGDSA-N	388.373	-1.835	0	40	GAAB	
COC(=O)c1cc(=O)n2cnc3c(ncn3[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2c1	5492917	KWIHOMDLMLPIHT-XRFFLINXSA-N	376.325	-1.558	0	40	GAAB	
COC(=O)COC(=O)[C@H](Cc1ccc(OCC(=O)CO)cc1)NC(=O)CO	2060999711	KZUCSDFDNXEVIY-AWEZNQCLSA-N	383.353	-1.637	0	40	GAAB	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3OC[C@H](O)[C@@H](O)[C@@H](O)CO)C2=O	19333009	NVAVFLCLCWQIOH-ZFKIUBEUSA-N	386.489	-1.140	0	40	GAAB	
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	83260785	HMQPEDMEOBLSQB-KLFHFLAHSA-N	383.350	-5.253	0	40	GAAB	
CCn1cc(C(=O)N[C@@H]2CO[C@H](Cn3cc(F)c(O)nc3=O)[C@@H](O)[C@H]2O)cn1	1615119970	RJVNQLMSBZUDJQ-FVCCEPFGSA-N	397.363	-1.776	0	40	GAAB	
CCOC(=O)c1nc(C)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N	9329394	RDJJBRIQZVUQQY-PNHWDRBUSA-N	381.278	-1.321	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	75759782	IXWNIYCPCRHGAE-SKCQRRSXSA-N	383.350	-5.253	0	40	GAAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9963689	DDDXROMSDKYGJM-MRVPVSSYSA-N	380.361	-1.789	0	40	GAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@@H](N)C(=O)O)[C@H](O)[C@@H]1O	13509082	ZJUKTBDSGOFHSH-NPLZWRLCSA-N	384.418	-1.437	0	40	GAAB	in-vivo
O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	33907379	NSJDMSBFUJXXCX-AYIJCJCZSA-N	396.404	-3.155	0	40	GAAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21	12175622	FBKUHPAPHARZHG-JLIMGVALSA-N	397.500	-1.746	0	40	GAAB	
Cn1nc(N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(=O)n(C)c1=O	12751537	NQMAGOSDNGSPIL-AWEZNQCLSA-N	387.396	-1.032	0	40	GAAB	
C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O	100045947	PVTHJAPFENJVNC-AIPKCJGJSA-N	379.366	-4.328	0	40	GAAB	in-vitro
O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1)c1ccc(F)cc1	20464839	QJYBNOAFZDNXPE-FXUDXRNXSA-N	390.433	-1.075	0	40	GAAB	biogenic,in-vitro
C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)CO)C[C@H](C)O1	35855315	NNOKNVFDDHLUBH-SRVKXCTJSA-N	381.433	-1.604	0	40	GAAB	
O=C1C=CC(=O)N1[C@H](O)COCCOCCOC[C@@H](O)N1C(=O)C=CC1=O	59277605	LBKIRPYJPFQROC-HZPDHXFCSA-N	384.341	-2.477	0	40	GAAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@H](OCC(N)=O)CO[C@H]23)cc1	4222756	PEBSWEXWCCMWCF-SJXGUFTOSA-N	399.425	-1.040	0	40	GAAB	biogenic,in-vitro
Cc1cc(CN2CCN(CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)no1	95939058	SYPSDFRJJYDVCW-UHFFFAOYSA-N	376.417	-1.037	0	40	GAAB	
NS(=O)(=O)c1cnn(CC(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1	58343127	QNESKSIABVBVHD-UHFFFAOYSA-N	393.385	-1.545	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H](O)[C@H]1O	75759785	IXWNIYCPCRHGAE-UHTOKHITSA-N	383.350	-5.253	0	40	GAAB	
NC(=S)c1ncn([C@H]2O[C@@H](COC=O)[C@@H](OC=O)[C@H]2OC=O)c1NC=O	4772063	DQTIIYOPXVPKDM-YTDXRRJTSA-N	386.342	-1.761	0	40	GAAB	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O	16051768	DLGJWSVWTWEWBJ-MUODBDBBSA-N	379.318	-4.007	0	40	GAAB	in-vitro
CC(=O)N[C@H]1[C@H](OC2=C[C@@H]3OC(=O)C=C(C)[C@@H]3C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	34554786	LLFCSUYBSLLXPO-OZJCWWBWSA-N	381.381	-1.112	0	40	GAAB	biogenic
CC(=O)[C@@H](O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O	22116279	NNFMEMRUKASWCU-YWCGQCRUSA-N	394.340	-2.393	0	40	GAAB	
C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)CO)C[C@@H](C)O1	12531517	NNOKNVFDDHLUBH-TUAOUCFPSA-N	381.433	-1.604	0	40	GAAB	
Cc1nc(O)nc(O)c1/C=C\C(=O)N[C@@H](CO)C[S@@](=O)C[S@](C)=O	104187562	ZIMCIWWBWLSQCN-YBHVISBUSA-N	377.444	-1.229	0	40	GAAB	
COCC(=O)NC[C@@]1(O)COCCN(C(=O)CCc2c(C)nc(N)nc2C)C1	257337030	YRBKTVVYAURSQB-SFHVURJKSA-N	395.460	-1.039	0	40	GAAB	
O=C(O)[C@@H](Cc1c[nH]c2ccc(O)cc12)NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	5567552	KIZITXJYDFCILU-DRXUAVOGSA-N	382.369	-1.740	0	40	GAAB	
Nc1nc(I)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	21984764	FJCGPOOOYFDJCM-UUOKFMHZSA-N	393.141	-1.375	0	40	GAAB	
CC(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)CCCN	299754532	GUZSAGHLIHKDIF-CMPLNLGQSA-N	387.437	-2.168	0	40	GAAB	
O=S(=O)(c1cccc(-n2cnnn2)c1)N(CCO)CCN1CCOCC1	95461816	JYPDPTCSXROLLQ-UHFFFAOYSA-N	382.446	-1.023	0	40	GAAB	
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(I)c(N)nc1=O	43771797	JQWRBXTVVLSBBM-JXOAFFINSA-N	383.142	-1.304	0	40	GAAB	
C[C@H](C(=O)O)[C@H](Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C(=O)O	5492924	HWVUUTNORPSCNF-GYFUMCAFSA-N	397.344	-1.976	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@@H]2C	1857777744	AMBQHHVBBHTQBF-XWFPRFCVSA-N	390.385	-2.151	0	40	GAAB	
NC(=O)C[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1)C(=O)O	16400934	FJSZWTDKNDSOBT-UWVGGRQHSA-N	394.340	-2.197	0	40	GAAB	
Cn1cnc(CN2CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C2)c1	643913409	VZMDVURUJPDPST-BRSBDYLESA-N	387.477	-1.117	0	40	GAAB	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2=O	19323203	WOPHSSJTAPPKNL-DHEWMHCZSA-N	386.489	-1.753	0	40	GAAB	
COCCN1C(=O)C(=O)N(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O	12770160	DFWOAIGNTFTKEA-UHFFFAOYSA-N	384.370	-1.290	0	40	GAAB	
CO[C@@H]1CN(C(=O)c2nccs2)C[C@@H](O)[C@H](O)CCCOC[C@@H](O)[C@H]1O	2037972673	XSPIKFGBBFTJRT-DHGKCCLASA-N	390.458	-1.146	0	40	GAAB	
Nc1nc(I)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4758485	FJCGPOOOYFDJCM-PXMDKTAGSA-N	393.141	-1.375	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)O[C@@H](CO)[C@@H]2O)O[C@@H](CO)[C@H](O)[C@@H]1O	253611389	IXWNIYCPCRHGAE-IQAMJHPYSA-N	383.350	-5.253	0	40	GAAB	
COCCNC(=O)C(=O)NCc1cccc(CNC(=O)C(=O)NCCOC)c1	4492287	CSKXMSOSTOBYBR-UHFFFAOYSA-N	394.428	-1.556	0	40	GAAB	
CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(N)=O)CC1	20354965	VECITADPHDANHG-UHFFFAOYSA-N	393.404	-1.817	0	40	GAAB	
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O	1569985092	RBZCOGPYQXYJGM-PKKZUSDSSA-N	381.378	-4.590	0	40	GAAB	
NC(=S)c1ncn([C@@H]2O[C@@H](COC=O)[C@@H](OC=O)[C@H]2OC=O)c1NC=O	4772064	DQTIIYOPXVPKDM-OJPPFWEXSA-N	386.342	-1.761	0	40	GAAB	
Cn1cnc(S(=O)(=O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)c1	238854857	JVGKEVZVWJHPKL-UHFFFAOYSA-N	393.491	-1.307	0	40	GAAB	
Cn1cc(S(=O)(=O)N2CCNC(=O)[C@@H]2c2ccccc2)c(=O)n(C)c1=O	58209603	LIGHHVXYBKTBIQ-ZDUSSCGKSA-N	378.410	-1.054	0	40	GAAB	
CC(=O)N1CCN(C(=O)[C@H](N)C(C)C)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586553	PUXGKCNJAOUODA-YLFCFFPRSA-N	389.493	-1.460	0	40	GAAB	
CCOC(=O)N1CCN(C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1	12556779	CLTLNMJRSGXPCG-UHFFFAOYSA-N	378.389	-1.266	0	40	GAAB	
COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)c(OC)c1	253476011	JOUTXQPHNOCSOW-JLHDYFKBSA-N	385.369	-1.196	0	40	GAAB	
Nc1ncnc2ncn(C[C@H]3OC[C@@H](NC(=O)c4cccnc4)[C@H](O)[C@@H]3O)c12	2037977987	DTWXYMIVQGEPRV-MHDGFBEUSA-N	385.384	-1.277	0	40	GAAB	
O=S1(=O)N[C@@H]2CC[C@H]3NS(=O)(=O)N[C@H]4CC[C@@H](N1)N4S(=O)(=O)N23	17124436	XBPOYRLUVFMFID-DKXJUACHSA-N	388.453	-3.398	0	40	GAAB	in-vitro
COc1ccc(OC)c(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	575420228	ASACHNVRMIKZFA-VXGBXAGGSA-N	394.471	-1.189	0	40	GAAB	
O=C(NCCO)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	4338596	LROYWEFBUSQFJS-CYBMUJFWSA-N	389.405	-1.213	0	40	GAAB	
Cn1c(=O)c2c(ncn2CCS(=O)(=O)NCc2ccccn2)n(C)c1=O	10237170	GISNUEQBBGACLL-UHFFFAOYSA-N	378.414	-1.052	0	40	GAAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCN1C(=O)c2ccccc2C1=O	245241651	MDZVGYXIHPWDNV-FQRJBHLQSA-N	394.380	-1.757	0	40	GAAB	
Cc1ccnn1CCC(=O)N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O	1615122216	QEVLYIPKWMVSGZ-AVRGHOLYSA-N	393.400	-1.850	0	40	GAAB	
O=C(Nc1c[nH]c(=O)[nH]c1=O)c1c[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1=O	77099878	MLLOTBLCBAJCOJ-UHFFFAOYSA-N	399.319	-1.058	0	40	GAAB	
O=C(NCNC(=O)N[C@]1(CO)NC(=O)NC1=O)N[C@]1(CO)NC(=O)NC1=O	1772490918	GAZOQRUEIUBTNF-GHMZBOCLSA-N	388.297	-5.402	0	40	GAAB	
CS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3ccnc3)n2)CC1	36705751	SYOQPENVFRMRLX-UHFFFAOYSA-N	394.461	-1.025	0	40	GAAB	
NCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O	258837131	RBEGYXPOAFZZEU-WVYBCTLKSA-N	385.366	-5.414	0	40	GAAB	
Cn1ccc(C(=O)NC[C@H]2OC[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1	2037977877	SRWWZIZVGQXHOH-VCDKRKBESA-N	388.388	-1.766	0	40	GAAB	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C2=O	101998278	WOPHSSJTAPPKNL-PRMOIXRASA-N	386.489	-1.753	0	40	GAAB	
CC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)CCCN	299754533	GUZSAGHLIHKDIF-JQWIXIFHSA-N	387.437	-2.168	0	40	GAAB	
O=C(CCN1CCOCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	19655163	SPUUWIMBMKOEQJ-UHFFFAOYSA-N	376.479	-1.570	0	40	GAAB	
O=C(N[C@@H]1CO[C@H](Cn2cnc3c(O)ncnc32)[C@@H](O)[C@H]1O)c1cncs1	1615123830	VSTKENDQXAUVCD-VZJNWSLWSA-N	392.397	-1.092	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1C(=O)C[C@H]2C	77257457	HLXRWTJXGMHOFN-IDEWDWLNSA-N	388.369	-1.943	0	40	GAAB	biogenic,in-vitro
CS(=O)(=O)N1CC[C@H](CS(=O)(=O)N2CCN([C@H]3CCNC3)CC2)C1	631937967	PRNJZNVZRRICJD-KBPBESRZSA-N	380.536	-1.423	0	40	GAAB	
O=c1[nH]nc(Sc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	226929741	VDVPCPQPPNLUPC-FNTXIUPBSA-N	395.357	-2.639	0	40	GAAB	
C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)O	96023830	PNMNSRMFRJNZFD-IPEIANHJSA-N	390.341	-1.835	0	40	GAAB	biogenic
COCCNC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1	1549160716	HFUBWKRWIQBZQV-RRFJBIMHSA-N	384.437	-1.816	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(=O)[C@@H]2C	253389902	LPOVXLVQNSEZGE-FZSFNHNKSA-N	388.369	-1.943	0	40	GAAB	biogenic,in-vitro
CCOC(=O)N1CCN(CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	16336138	VHUCJQMPIZJGGD-LLVKDONJSA-N	376.435	-1.227	0	40	GAAB	
COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(=O)N3CCOCC3)[C@@H](O)[C@H]2O1	225516275	MNEDMUMOCMFSGZ-HGYYMRRCSA-N	387.433	-1.533	0	40	GAAB	biogenic,in-vitro
CCOC(=O)C1=C(CN2CCN(C(=O)CN3CCOCC3)CC2)NC(=O)NC1	21421590	STTIQAQNQAVMSN-UHFFFAOYSA-N	395.460	-1.407	0	40	GAAB	
Cn1c(=O)c2c(ncn2CC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)n(C)c1=O	9253593	PXZACJLHSBGFBJ-GFCCVEGCSA-N	398.379	-1.287	0	40	GAAB	
N[C@@H](CC(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1)C(=O)O	643551592	XSLLGOBZLABFAP-PGKPSXLWSA-N	378.422	-2.349	0	40	GAAB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)C[S@@](=O)C[S@](C)=O	5410767	ZIMCIWWBWLSQCN-SYQUJAFLSA-N	377.444	-2.053	0	40	GAAB	in-vitro
COc1ccc(OC)c(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	575420225	ASACHNVRMIKZFA-NEPJUHHUSA-N	394.471	-1.189	0	40	GAAB	
CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccncc1	2332242064	BUGIFBQHYOWVDB-JYJNAYRXSA-N	395.485	-1.079	0	40	GAAB	
O=C(Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)c1ccccc1	4534263	WZKJANWNNBJHRS-YVYGNJPRSA-N	387.352	-1.017	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	77257455	HLXRWTJXGMHOFN-AXUVWIDPSA-N	388.369	-1.943	0	40	GAAB	biogenic,in-vitro
COC(=O)C1=CO[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	217476866	HLXRWTJXGMHOFN-BAWMKVEZSA-N	388.369	-1.943	0	40	GAAB	
O=C(NCCc1ccccc1)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N12	257269096	MOOHJCVWLCRKNA-SGPHYXEKSA-N	382.438	-1.927	0	40	GAAB	
CC(=O)O[C@H]1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](n3cnc4c(=O)[nH]c(=O)[nH]c43)O[C@@H]12	105729527	KIADEQNQSFCQGC-ACDNLYMZSA-N	394.296	-1.901	0	40	GAAB	
COc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)NCCN(C)C)[C@@H](O)[C@@H]2O)cc1	8643323	DZRBZBBUIZQNAR-BURFUSLBSA-N	395.456	-1.018	0	40	GAAB	biogenic,in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(Nc1ccc(S(N)(=O)=O)cc1)n2CC(=O)O	17144406	FXUHLZZGDAPOGF-UHFFFAOYSA-N	394.369	-1.101	0	40	GAAB	
O=C(O)CNC(=O)CNc1nc(Cl)nc(NCC(=O)NCC(=O)O)n1	1585609	RTPHGVWCNAXWQW-UHFFFAOYSA-N	375.729	-2.250	0	40	GAAB	
CN(C)c1nc(O[C@H]2[C@H]([C@H](O)CO)O[C@@H]3OC(C)(C)O[C@H]23)nc(N(C)C)n1	5648769	AWLCDOOEMDONLZ-YBXAARCKSA-N	385.421	-1.019	0	40	GAAB	
CCN(C(=O)CN1CCNC(=O)[C@@H]1CC(=O)OC)[C@@H]1CCS(=O)(=O)C1	21576748	DZWIBDPGZSJIAB-NEPJUHHUSA-N	375.447	-1.615	0	40	GAAB	
CO[C@@H]1CN(C(=O)c2ccccn2)C[C@@H](O)[C@H](O)CCCOC[C@@H](O)[C@H]1O	2037972641	ODNCCDUAJQQWNQ-WRQOLXDDSA-N	384.429	-1.207	0	40	GAAB	
O=c1[nH]nc(Sc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	6447033	VDVPCPQPPNLUPC-UZOXGPSZSA-N	395.357	-2.639	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	39945957	AMBQHHVBBHTQBF-HBNMMBHZSA-N	390.385	-2.151	0	40	GAAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O	4095629	DLGJWSVWTWEWBJ-FRYALVSHSA-N	379.318	-4.007	0	40	GAAB	in-vitro
Cc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]2O)cc1	3840203	COCJMXAJNGDANK-OJIVJNGMSA-N	394.428	-1.277	0	40	GAAB	biogenic,in-vitro
Cn1cc(S(=O)(=O)N2CCN(Cc3nc(N)nc(N)n3)CC2)cc1C(N)=O	12933747	ZEVKRIBKZBLRCJ-UHFFFAOYSA-N	395.449	-2.020	0	40	GAAB	
Nc1cc(C(=O)NC(CO)(CO)CO)cc(C(=O)NC(CO)(CO)CO)c1	28294215	JMHWMNHYMFRONM-UHFFFAOYSA-N	387.389	-3.840	0	40	GAAB	
Cn1cnnc1S(=O)(=O)C1CN(C(=O)C2CCN(S(C)(=O)=O)CC2)C1	252479581	BHYVSNYYHMSJAA-UHFFFAOYSA-N	391.475	-1.529	0	40	GAAB	
Nc1nc(I)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	26504979	MGEBVSZZNFOIRB-HFXAWCPLSA-N	393.141	-1.375	0	40	GAAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCCN2CCS(=O)(=O)CC2)o1	40154536	YKZYXVKOZMWPOD-UHFFFAOYSA-N	379.460	-1.010	0	40	GAAB	
COc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1	9409565	LIYLOQRWMGXCHR-UHFFFAOYSA-N	396.425	-1.313	0	40	GAAB	
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O	67912320	CZSKYBTXDJQXNC-ZFQONWCHSA-N	386.309	-1.609	0	40	GAAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	77269609	IXWNIYCPCRHGAE-ICIGWGHZSA-N	383.350	-5.253	0	40	GAAB	in-vitro
CC1=C[C@H](O)[C@H](O)[C@@]2(C)[C@H]1C[C@@H]1OC(=O)[C@@H](O)[C@@H]3[C@H](C)[C@@H](O)[C@]4(O)OC[C@]13[C@@H]24	59364495	YJIBLZYQKYKXFP-UPUDGWHUSA-N	396.436	-1.071	0	40	GAAB	
COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c(OC)c1	253476013	JOUTXQPHNOCSOW-OWVAZHOYSA-N	385.369	-1.196	0	40	GAAB	
NC(=O)[C@H]1CN(C(=O)CCN2C(=O)COCC2=O)CCN1Cc1ccccc1	257230809	GEALZSFZKZVQIJ-OAHLLOKOSA-N	388.424	-1.040	0	40	GAAB	
CC(=O)N1CCN(C(=O)[C@H]2CCCN2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1	643586572	RHIWPZMEIRNVHT-YYIAUSFCSA-N	387.477	-1.691	0	40	GAAB	
CN(C)CCn1nnnc1SC[C@@H]1CS[C@@H]2[C@@H](N)C(=O)N2[C@H]1C(=O)O	584578790	ZPVMFSAZTVIFLR-WYOJIJJFSA-N	387.491	-1.361	0	40	GAAB	
COc1ccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@@H]2O)c(OC)c1	575426578	WKIJJMXPRXJOQB-RYUDHWBXSA-N	394.471	-1.189	0	40	GAAB	
Cn1c(N)c(C(=O)CSc2nnc(C(F)(F)F)n2N)c(=O)n(C)c1=O	3361908	QPWILWQKXPPZIE-UHFFFAOYSA-N	379.324	-1.035	0	40	GAAB	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O	75761008	HMQPEDMEOBLSQB-WMJPNYPXSA-N	383.350	-5.253	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](C)CC(=O)[C@@H]12	2061001004	HLXRWTJXGMHOFN-IFFJOQERSA-N	388.369	-1.943	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@H](C)CC(=O)[C@@H]12	5015104	HLXRWTJXGMHOFN-ONLWXPMSSA-N	388.369	-1.943	0	40	GAAB	
COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1S(C)(=O)=O	5397965	RDBVEFMQSIIMGK-DGCLKSJQSA-N	398.441	-1.155	0	40	GAAB	biogenic,in-vitro
COCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1	9600508	XVJZCPKWLYPICL-JTQLQIEISA-N	377.444	-1.026	0	40	GAAB	
CC(=O)O[C@H](C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O	4536637	RITGLGZGMSTJIQ-WYUUTHIRSA-N	378.286	-1.118	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]1C[C@H](O)[C@H]2C	28538317	AMBQHHVBBHTQBF-DIQZWRSRSA-N	390.385	-2.151	0	40	GAAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@H](OC2=C[C@H]3OC(=O)C=C(C)[C@H]3C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	34554785	LLFCSUYBSLLXPO-JKFGDULNSA-N	381.381	-1.112	0	40	GAAB	biogenic
CC1(C)O[C@@H]2O[C@H](C(=O)NCC(=O)NCC(=O)O)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1	245232178	QCBKOFMARPFBBC-JLDUMIBSSA-N	388.373	-1.300	0	40	GAAB	
COc1ccc(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@H]2O)c(OC)c1	575426139	NERDWBFMMVMNGL-NWDGAFQWSA-N	395.455	-1.155	0	40	GAAB	
O=C(O)CC[C@H](NC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O	58123320	WDGMFAPGDZPKQH-OCAPTIKFSA-N	376.318	-1.365	0	40	GAAB	
Nc1ncnc2ncn(C[C@H]3OC[C@@H](NC(=O)c4ccccn4)[C@H](O)[C@@H]3O)c12	2037978085	XTWVNRUPSVZCNP-MHDGFBEUSA-N	385.384	-1.277	0	40	GAAB	
COCCN1C[C@]2(COCC1=O)CN(C(=O)c1ncn(C)n1)C[C@H]2N(C)C	1565547648	VJXCSUSLLRNKKF-CXAGYDPISA-N	380.449	-1.307	0	40	GAAB	
CCOC(=O)N1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1	10188018	YKMAUXXDEIRLGA-UHFFFAOYSA-N	378.389	-1.114	0	40	GAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCC(C(=O)O)CC2)[C@@H](O)[C@H]1O	257235362	GXNAKJZCPCRQBU-BQVMBELUSA-N	392.372	-1.649	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@@H]2C	1076447880	AMBQHHVBBHTQBF-KVEGZOECSA-N	390.385	-2.151	0	40	GAAB	
CCN(CC)S(=O)(=O)N1CCN(CC(=O)NC(=O)NCCOC)CC1	35306302	PBJRPTJMFNFAEL-UHFFFAOYSA-N	379.483	-1.337	0	40	GAAB	
CC(=O)N[C@@H](C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)SN=O	38722774	QNMMQEFPNFRVFP-BNVVCWPGSA-N	381.407	-2.400	0	40	GAAB	in-vitro
COC(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c(OC)c1	216303449	JOUTXQPHNOCSOW-KSXIZUIISA-N	385.369	-1.196	0	40	GAAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ncccn3)CC2)n(C)c1=O	10021765	SCSHSWCILIDREE-UHFFFAOYSA-N	384.400	-1.428	0	40	GAAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	4429550	ZPBQWDUYRAETEB-MRTXSQPYSA-N	376.387	-2.277	0	40	GAAB	
COc1nc(O)c(Br)c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)n1	17175376	KJDPOGUTOZJGGF-IRPHGTLLSA-N	382.167	-1.835	0	40	GAAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	34595620	ZGVQACKXOOWCLS-SDBHATRESA-N	384.345	-1.112	0	40	GAAB	in-vitro
Cn1ccnc1[C@@]1(CNC(=O)c2ccc(S(N)(=O)=O)cn2)NC(=O)NC1=O	1616034910	DSMHKXNPLNVSHX-CQSZACIVSA-N	393.385	-2.073	0	40	GAAB	
CCn1cc(C(=O)NCC(=O)NC[C@@H](O)CO)c(=O)c2cc3c(cc21)OCO3	9305317	HOBLOHTURIALKQ-SNVBAGLBSA-N	391.380	-1.051	0	40	GAAB	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2=O	19323209	WOPHSSJTAPPKNL-GGYGEDTJSA-N	386.489	-1.753	0	40	GAAB	
CC(=O)O[C@@H]1[C@H]2OC(=O)[C@H](OC(C)=O)[C@@H]2O[C@@H]1n1cnc2nc[nH]c(=O)c21	222021658	LQPLXQGQINRMSB-QDWKJQELSA-N	378.297	-1.194	0	40	GAAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	32871456	CQFQDMFCEORSGM-SNVBAGLBSA-N	387.414	-1.507	0	40	GAAB	
CN1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1	5224227	HDCQGHNJHFUBMS-ZLGIUQBVSA-N	381.393	-2.935	0	40	GAAB	
CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C(C)=O)c(=O)n1C	5759905	UNXWOPQHKJTFCJ-DVPNCHETSA-N	375.403	-2.083	0	40	GAAB	
CC1(C)NC(=O)N(C[C@H](O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1=O	71282922	UDNNOADCVNBNNQ-CHWSQXEVSA-N	388.490	-1.518	0	40	GAAB	
N[C@@H](CC(=O)O)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C1	643586535	OGZJNIHRLLQNNR-CWFCOSEVSA-N	378.422	-2.349	0	40	GAAB	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2=O	19323206	WOPHSSJTAPPKNL-JGZDFAKSSA-N	386.489	-1.753	0	40	GAAB	
O=S1(=O)N[C@@H]2CC[C@H]3NS(=O)(=O)N[C@@H]4CC[C@@H](N1)N4S(=O)(=O)N23	5662930	XBPOYRLUVFMFID-XAMCCFCMSA-N	388.453	-3.398	0	40	GAAB	in-vitro
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@H](n1cnc3nc(O)[nH]c(=O)c31)[C@@H]2OC(C)=O	36644250	ZECWZCNFRIDGKJ-DUYQIWHPSA-N	394.296	-1.489	0	40	GAAB	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2C(=O)[C@H]3[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]3C(=O)[C@H]12	5813223	ABROGWXICUPYEM-YGUHCRNKSA-N	396.348	-1.213	0	40	GAAB	
O=C(Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1)c1ccccc1	4534265	WZKJANWNNBJHRS-QMABLASFSA-N	387.352	-1.017	0	40	GAAB	
CN(C(=O)CC[C@@H](N)C(=O)O)[C@H]1CC[C@@](O)(Cn2ccc(O)nc2=O)[C@H](O)C1	257325875	WUUUWURGOPOMHV-SHFDMQKMSA-N	398.416	-1.756	0	40	GAAB	
CN(C)CCn1nnnc1SC[C@@H]1CS[C@@H]2[C@@H](N)C(=O)N2[C@@H]1C(=O)O	584578788	ZPVMFSAZTVIFLR-FTYOSLGDSA-N	387.491	-1.361	0	40	GAAB	
Nc1nc(I)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4758487	FJCGPOOOYFDJCM-HFXAWCPLSA-N	393.141	-1.375	0	40	GAAB	
Cn1c(N)c(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(=O)n(C)c1=O	12140306	IKDCEGQDZFLDSP-UHFFFAOYSA-N	397.413	-1.594	0	40	GAAB	
Cn1c(=O)c2c(ncn2CC(=O)NCCN2C(=O)CSC2=O)n(C)c1=O	9635279	YEDVCLYKRQWOFJ-UHFFFAOYSA-N	380.386	-1.755	0	40	GAAB	
COc1ccc(OC)c(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	575424745	WQNNITLGHRBOGJ-NEPJUHHUSA-N	394.471	-1.270	0	40	GAAB	
CS(=O)(=O)N1CCN(C(=O)NCCOCCN2C(=O)CCC2=O)C1=O	575618662	DZPJPUORVGLNDO-UHFFFAOYSA-N	376.391	-1.441	0	40	GAAB	
Cc1cc(O)nc(=O)n1C[C@H]1OC[C@@H](NC(=O)c2cncs2)[C@H](O)[C@@H]1O	2037977779	FYYNPXHIDVNLDH-MNUQUWEESA-N	382.398	-1.367	0	40	GAAB	
O=S1(=O)N[C@@H]2CC[C@@H]3NS(=O)(=O)N[C@H]4CC[C@@H](N1)N4S(=O)(=O)N23	5662931	XBPOYRLUVFMFID-KVFPUHGPSA-N	388.453	-3.398	0	40	GAAB	in-vitro
Nc1ncnc2c([C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)n[nH]c12	32138281	IRJBTFARPMCXJX-ZIPCMVOOSA-N	384.418	-1.368	0	40	GAAB	
Cc1cc(O)nc(=O)n1C[C@H]1OC[C@@H](NC(=O)c2nccn2C)[C@H](O)[C@@H]1O	2037977884	UVNQCTWTNOGTGW-VCDKRKBESA-N	379.373	-2.090	0	40	GAAB	
NCCCC[C@@H](N)C(=O)N[C@H]1[C@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1CO	4824655	GDNSTKKYGPZUAC-LVVRZYSXSA-N	394.436	-2.400	0	40	GAAB	
COC(=O)C1CCN(S(=O)(=O)N2CCOC[C@H]2CNS(C)(=O)=O)CC1	599505909	COTJDNVQCOIWQW-GFCCVEGCSA-N	399.491	-1.634	0	40	GAAB	
COCCNC(=O)C1(N=c2ccn(C)[nH]2)CCN(S(=O)(=O)N(C)C)CC1	2055745972	WKJRKMBSGGMGAI-UHFFFAOYSA-N	388.494	-1.343	0	40	GAAB	
CO[C@@H]1CN(C(=O)c2cscn2)C[C@@H](O)[C@H](O)CCCOC[C@@H](O)[C@H]1O	2037972647	PHUBAAIKFSFTBJ-KJWHEZOQSA-N	390.458	-1.146	0	40	GAAB	
COC(=O)CCN(C)S(=O)(=O)N1CCN(C[C@H]2CCCS2(=O)=O)CC1	1213405630	UAQNMCNLMOQECW-CYBMUJFWSA-N	397.519	-1.079	0	40	GAAB	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)CC(=O)[C@@H]12	33830308	HLXRWTJXGMHOFN-JCODQTAESA-N	388.369	-1.943	0	40	GAAB	biogenic,in-vitro
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(Br)c(=O)[nH]1	5544901	KJDPOGUTOZJGGF-DALOQIEPSA-N	382.167	-2.247	0	40	GAAB	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	33913775	HMQPEDMEOBLSQB-MDCRHDATSA-N	383.350	-5.253	0	40	GAAB	in-vitro
Cc1c(C)n2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1CCOCCO	10233648	ZXOPKGJBCFPUGP-UHFFFAOYSA-N	378.389	-1.740	0	40	GAAB	
COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNS(C)(=O)=O)[C@@H](O)[C@H]2O)cc1	8643431	RYSIQHLDIJHMFT-LQKXBSAESA-N	388.442	-1.260	0	40	GAAB	biogenic,in-vitro
CC(=O)O[C@H](CO)C(NC(=O)N1C(=O)C=CC1=O)NC(=O)N1C(=O)C=CC1=O	8649746	JIMJYEGKQLUQQY-MRVPVSSYSA-N	394.296	-2.494	0	40	GAAB	
CN1[C@H]2OC3O[C@@H]4[C@@H](OC3O[C@@H]2N(C)S1(=O)=O)N(C)S(=O)(=O)N4C	6878845	WYGDRTHBFXGXAZ-XKTNFCBFSA-N	386.408	-2.719	0	40	GAAB	
CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1	9672139	LZJMICOHEHWPFG-SNVBAGLBSA-N	383.430	-1.531	0	40	GAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCN1CCOCC1	20354979	FDVJZGPOPSGJJE-UHFFFAOYSA-N	378.433	-1.412	0	40	GAAB	
CC(=O)N1C2C3N(C(C)=O)[C@H]4[C@H](N3C(C)=O)N(C=O)[C@H]([C@H]1N4C=O)N2C(C)=O	103662978	SQDRIYSMLYEMBN-WDIQJBNESA-N	392.372	-2.692	0	40	GAAB	
Nc1nc(I)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	40455056	MGEBVSZZNFOIRB-HAVMAKPUSA-N	393.141	-1.375	0	40	GAAB	
CC(=O)[C@H](O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O	22116283	NNFMEMRUKASWCU-WUFOEMFESA-N	394.340	-2.393	0	40	GAAB	
Nc1nc(N)nc(SCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)n1	36383585	GANVQDTZIZYXEW-UHFFFAOYSA-N	380.478	-1.105	0	40	GAAB	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	77269604	IXWNIYCPCRHGAE-QKSPDUFNSA-N	383.350	-5.253	0	40	GAAB	in-vitro
NC(=S)c1ncn([C@@H]2O[C@@H](COC=O)[C@@H](OC=O)[C@@H]2OC=O)c1NC=O	4772066	DQTIIYOPXVPKDM-ZLGIUQBVSA-N	386.342	-1.761	0	40	GAAB	
NC(=O)NCCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	2133503	RVUBUJKUMMZDGJ-NSHDSACASA-N	377.357	-1.292	0	40	GAAB	biogenic
COC(=O)CCN(C)S(=O)(=O)N1CCN(C[C@@H]2CCCS2(=O)=O)CC1	1213405631	UAQNMCNLMOQECW-ZDUSSCGKSA-N	397.519	-1.079	0	40	GAAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(c3ncccn3)CC1)c(=O)n2C	15308224	XMGNREWGRKJQMS-UHFFFAOYSA-N	384.400	-1.428	0	40	GAAB	
Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2CCCO)n(C)c1=O	19360989	WGIMDILNMVKPNG-UHFFFAOYSA-N	380.449	-2.074	0	40	GAAB	
Nc1cc(N2CCCCC2)nc(N)[n+]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	77311413	LROBBFGRUDJFDG-HNRZYHPDSA-O	386.385	-3.155	0	40	GAAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N(CCN)[C@H]1CS(=O)(=O)C[C@@H]1O	575426165	NRVWTERJUQXGED-RYUDHWBXSA-N	392.455	-1.199	0	40	GAAB	
CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1	9672140	LZJMICOHEHWPFG-JTQLQIEISA-N	383.430	-1.531	0	40	GAAB	
CC(=O)OC[C@@H]1OC[C@@](OC(C)=O)(N2C=N[C@H]3C(=O)NC=N[C@@H]32)[C@H]1OC(C)=O	35618517	OZQYDSPHYVRXFI-QKDZRIPBSA-N	396.356	-1.664	0	40	GAAB	
CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	22531429	JUZRLUMAUIYRPS-CYBMUJFWSA-N	392.437	-1.054	0	40	GAAB	
CC(C)n1ccc(C(=O)N[C@@H]2CO[C@H](Cn3ccc(O)nc3=O)[C@@H](O)[C@H]2O)n1	1615122314	QWLJGKDQCLMDCJ-RJZRQDKASA-N	393.400	-1.355	0	40	GAAB	
C[C@H](NC(=O)[C@H]1N2C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2SC1(C)C)C(=O)O	257246329	ITPOIRYQDZPYQJ-GHJZCPMDSA-N	378.403	-2.918	0	40	GAAB	
CNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	22531424	JUZRLUMAUIYRPS-ZDUSSCGKSA-N	392.437	-1.054	0	40	GAAB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H](O)[C@H]2C	1076447882	AMBQHHVBBHTQBF-RAXPTZDKSA-N	390.385	-2.151	0	40	GAAB	
CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)C1=O	22931025	ADMRRDPLCCTZAM-QGZVFWFLSA-N	380.449	-1.366	0	40	GAAB	
CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1cccnc1	2332242246	VKKFKZWSLHNZHH-JYJNAYRXSA-N	395.485	-1.079	0	40	GAAB