smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N=C(N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)NCC(=O)NCC(=O)O	4546695	QAYUGHWUEAJNPD-GFCCVEGCSA-N	392.416	-1.635	0	50	GAAA	
CS(=O)(=O)NCC(=O)N[C@H]1C[C@H](C(=O)NCCc2cscn2)C[C@@H]1O	1940197451	RFGOIHNJHYFMNQ-DLOVCJGASA-N	390.487	-1.393	0	50	GAAA	
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	4098356	HLXRWTJXGMHOFN-XJSNKYLASA-N	388.369	-1.943	0	50	GAAA	biogenic,in-vitro
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	253623387	JNNGEAWILNVFFD-IAKOUTBKSA-N	376.358	-2.239	0	50	GAAA	biogenic,in-vitro
CC12CN3CC(c4ccccc4)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C2=O	245240807	TWMLWLLOSIGKEL-KVFIDSKNSA-N	392.452	-2.093	0	50	GAAA	
CS(=O)(=O)N1CCc2nc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cn2CC1	1940197202	YQFMMWFAPVFJGZ-SNVBAGLBSA-N	376.460	-1.382	0	50	GAAA	
CC1(C)C[C@H](NC(=O)C2(C(N)=O)CC2)CN(C(=O)Cn2ccc(O)nc2=O)C1	1875345791	JCZYBGLTPBQYRZ-NSHDSACASA-N	391.428	-1.042	0	50	GAAA	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H]2C[C@@H]1[C@@H](C(=O)OC)C(=O)[C@H]2C(=O)OC	247861112	WDJPGFUUMDSJGV-JNQCMMGLSA-N	384.337	-1.069	0	50	GAAA	
C[C@@H]1C[C@H](C(=O)N[C@@](C)(CO)CNC(=O)C2(C)CS(=O)(=O)C2)CN1C	2325878463	QNGKOHPYLYESEJ-BFQNTYOBSA-N	375.491	-1.255	0	50	GAAA	
CC(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)c2N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16980242	ZGVQACKXOOWCLS-LIBKGXAOSA-N	384.345	-1.112	0	50	GAAA	biogenic
COc1cc2ccc(=O)oc2c(OC)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	28538811	IKUQEFGEUOOPGY-FMKPUTLISA-N	384.337	-1.011	0	50	GAAA	
O=C(CN1CCN(c2ncccn2)CC1)N[C@@H]1C[C@H](C(=O)NCCO)C[C@H]1O	2356155727	KZCHHCSSYDKOFE-RRFJBIMHSA-N	392.460	-2.037	0	50	GAAA	
COCC(=O)N[C@H]1CS(=O)(=O)[C@H]2CN(C(=O)Cn3nc(C)cc3C)C[C@@H]12	1857694521	QSNRHUFMXFDDRF-IHRRRGAJSA-N	384.458	-1.113	0	50	GAAA	
O=C1c2ccccc2C(=O)N1[C@H]1CO[C@H](CN2C[C@H](O)[C@H](O)[C@H](O)C2)OC1	1875345050	UHQBCORYVUFKAH-SEYSACQMSA-N	378.381	-1.578	0	50	GAAA	
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	257437831	HPWWQPXTUDMRBI-WQZGJDTDSA-N	390.341	-3.347	0	50	GAAA	endogenous,in-man
CCOC(=O)N1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	851785	WXOQPWHVQUSXBX-UHFFFAOYSA-N	378.389	-1.266	0	50	GAAA	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]2C(CO)=CC[C@H]12	253527838	IBFYXTRXDNAPMM-PEDZVSCCSA-N	388.369	-2.229	0	50	GAAA	
O=S(=O)(O)C[C@@H](O)COc1ccc(OC[C@@H](O)CS(=O)(=O)O)cc1	25664516	ONIDOSJACJFBTP-AOOOYVTPSA-N	386.400	-1.058	0	50	GAAA	
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	253527841	IBFYXTRXDNAPMM-YWEDNGDASA-N	388.369	-2.229	0	50	GAAA	
Cn1cncc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	4533597	GRVNJOGSEQKVQW-AVGNSLFASA-N	376.417	-1.798	0	50	GAAA	
CC(=O)N1CCN(C(=O)CN2CCN(c3cnn(C)c3)S2(=O)=O)[C@@H]2C[C@H]21	2325878632	WNQQDTAPUKRNIA-ZIAGYGMSSA-N	382.446	-1.382	0	50	GAAA	
Cn1nc(C(=O)N2CCOC[C@H]2CC(=O)NCCN2CCOC2=O)ccc1=O	72429222	MZUFOKODUJZROK-GFCCVEGCSA-N	393.400	-1.420	0	50	GAAA	
O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	96220819	NSJDMSBFUJXXCX-SDBHATRESA-N	396.404	-3.155	0	50	GAAA	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]2C(CO)=CC[C@H]12	1857524399	IBFYXTRXDNAPMM-PVJUANGGSA-N	388.369	-2.229	0	50	GAAA	
N=c1nc(O)c2nc(N3CCOCC3)n([C@@H]3C[C@H](O)[C@H](O)[C@@H](CO)O3)c2[nH]1	1857526177	VIFHCFKYPWGZSW-DKIAZLNASA-N	382.377	-2.217	0	50	GAAA	
O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1	5700393	FEXFJABKENSQMM-UHFFFAOYSA-N	380.357	-1.654	0	50	GAAA	in-vitro
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	105151542	LWMWZNOCSCPBCH-LTFXXXRZSA-N	393.569	-1.204	0	50	GAAA	
CS(=O)(=O)N1CC(C(=O)N2CC[C@@H]3[C@@H](NC(=O)[C@@H]4CCCCNC4=O)[C@@H]32)C1	1875322014	FPMVOEPAMJQLGY-AAVRWANBSA-N	398.485	-1.490	0	50	GAAA	
O=C1[C@H]2C3C=CC([C@H]2C(=O)N1c1nn[nH]n1)[C@H]1C(=O)N(c2nnn[nH]2)C(=O)[C@@H]31	2479009	LVALNQVJUBZYLU-JTWBLDFWSA-N	382.300	-2.560	0	50	GAAA	
CCn1ccnc1CN1C[C@@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@@]2(CO)C1	1772804476	PPOCLPQMSGLBPO-FZKQIMNGSA-N	390.444	-1.293	0	50	GAAA	
CS[C@H](C(=O)NCC1(O)CN(C(=O)Cn2ncc(O)nc2=O)C1)C(C)(C)C	1875345732	HMHDTDWAFHGCRO-GFCCVEGCSA-N	399.473	-1.189	0	50	GAAA	
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	13827710	IBFYXTRXDNAPMM-VDNSNXDHSA-N	388.369	-2.229	0	50	GAAA	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]2C(CO)=CC[C@H]12	101640666	IBFYXTRXDNAPMM-QBQHGPEYSA-N	388.369	-2.229	0	50	GAAA	
CNC(=O)c1noc(CN2CCN(C(=O)COC)[C@H]3CS(=O)(=O)C[C@H]32)n1	247838238	MURGNCBWGUKCNU-ZJUUUORDSA-N	387.418	-2.115	0	50	GAAA	
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccc(OCC(N)=O)c2)C[C@H]1O	1704347624	FOUZBRJAVGXWQW-GXTWGEPZSA-N	385.442	-1.125	0	50	GAAA	
CC[C@H]1[C@@H](C(=O)N2CCOCC2)C[C@H]2CN(C(=O)Cn3cnnn3)CC(=O)N21	1857714255	XGDPWKJRXUPJDJ-IHRRRGAJSA-N	391.432	-1.630	0	50	GAAA	
O=C(O)CN1CCOCCOCCN(CC(=O)O)CCOCCOCC1	3896111	NCKZZTXKSYMGTD-UHFFFAOYSA-N	378.422	-1.160	0	50	GAAA	
O=C(c1c[nH]c(=O)cn1)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21	77469784	LHYGZDKRUXNXJR-NWDGAFQWSA-N	376.398	-1.312	0	50	GAAA	
CN1CCN(Cc2nnc(C3CCN(C(=O)Cn4ncnn4)CC3)n2C)CC1	96163582	GJHHKALMJJMPRS-UHFFFAOYSA-N	388.480	-1.045	0	50	GAAA	
N=c1nn[nH]n1CC(=O)N1C[C@@H]2CN(Cc3nc4ccccc4[nH]3)C[C@]2(CO)C1	1772806882	GPZQKZLCBLRINE-KPZWWZAWSA-N	397.443	-1.085	0	50	GAAA	
CC(C)CN1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@H]1CCO	952973869	OZQSHRIOQZRXGI-ZDUSSCGKSA-N	388.490	-1.203	0	50	GAAA	
N=c1nc(O)c2nc(N3CCOCC3)n([C@@H]3C[C@H](O)[C@@H](O)[C@H](CO)O3)c2[nH]1	1857526178	VIFHCFKYPWGZSW-FTYOSLGDSA-N	382.377	-2.217	0	50	GAAA	
O=C(CN1C(=O)CNC1=O)N[C@H]1C[C@H]2COc3ccccc3S(=O)(=O)N2C1	1857671410	WGXLFOMTJFWFKU-QWRGUYRKSA-N	394.409	-1.121	0	50	GAAA	
Nc1ncnc2c1nc(I)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	22009446	CYOIMLAHGVOKIG-UUOKFMHZSA-N	393.141	-1.375	0	50	GAAA	
CCn1ccnc1CN1C[C@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@]2(CO)C1	1772804478	PPOCLPQMSGLBPO-UGSOOPFHSA-N	390.444	-1.293	0	50	GAAA	
C[C@H](CN(C)C(=O)CS(=O)(=O)N(C)C)NC(=O)[C@@H](C)NS(C)(=O)=O	1875322312	PDSQNCCATIKOGO-NXEZZACHSA-N	386.496	-2.221	0	50	GAAA	
C[C@@H](CO)n1cc([C@H]2CN(C(=O)c3cn(CCO)c(=O)nc3O)CCO2)nn1	1875358231	NVFFEWBPMFRSIF-GXFFZTMASA-N	394.388	-1.700	0	50	GAAA	
COC(=O)C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16134127	JBEJFKUHVMAFRY-TWJQMWNJSA-N	388.304	-1.000	0	50	GAAA	
CN(C)C(=O)N1CCN(C(=O)c2ccc(=O)n(C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21	216707336	VGGLMZFOEQGEHQ-NEPJUHHUSA-N	383.430	-1.615	0	50	GAAA	
CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1	2356143552	MMDMZBAYRGPVKW-WCQYABFASA-N	391.471	-1.030	0	50	GAAA	
Cn1cc(S(=O)(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)c(=O)n(C)c1=O	1857735527	QVOWGXOTVCBJLD-ABAIWWIYSA-N	384.414	-1.804	0	50	GAAA	
NC(=O)c1nc(CN2C[C@H]3[C@@H](C2)OC(=O)N3CCCN2CCOCC2)no1	71747963	GLAQCWZVVOXZTG-NWDGAFQWSA-N	380.405	-1.104	0	50	GAAA	
Cn1c(=O)c2c(nc(N3CCOCC3)n2CCN2CCOCC2)n(C)c1=O	20513247	HTCFMMZFMSGNEZ-UHFFFAOYSA-N	378.433	-1.398	0	50	GAAA	
O=C(Cc1cc[nH]n1)N[C@@H]1CC[C@H](C(=O)N2CCS(=O)(=O)CC2)C[C@H]1O	2100539441	ITFUTPCAFJSYPU-IACUBPJLSA-N	384.458	-1.145	0	50	GAAA	
COCCc1noc(CN2CCN(C(=O)COC)[C@H]3CS(=O)(=O)C[C@H]32)n1	247808687	BFIFRQHNWJXEGN-NEPJUHHUSA-N	388.446	-1.285	0	50	GAAA	
COC(=O)c1cc(=N)[nH]c(N2CCN(S(=O)(=O)N3CCOCC3)CC2)n1	1857671517	UTFUMUQZTJLUED-UHFFFAOYSA-N	386.434	-1.625	0	50	GAAA	
O=C(Cn1nnnc1CN1CCOCC1)N[C@H]1COC[C@@H]1N1CCOCC1	95511397	AZTPYKDYWVMPQV-KBPBESRZSA-N	381.437	-2.279	0	50	GAAA	
O=C(Cn1ccc(O)nc1=O)N[C@@H]1C[C@H](C(=O)NCCN2CCCC2)C[C@H]1O	2100556864	SZYRATGJYKRGBK-BFHYXJOUSA-N	393.444	-1.583	0	50	GAAA	
NC(=O)[C@H]1CN(C(=O)C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)CCO1	2325819969	WSYGSYFEDNDQHO-CQSZACIVSA-N	392.387	-1.177	0	50	GAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	4217451	LMXOHSDXUQEUSF-YECHIGJVSA-N	381.393	-2.063	0	50	GAAA	in-man,metabolite
CC(=O)N1CCN(C(=O)CN2C[C@@H](O)[C@H](N(C)CC(=O)OC(C)(C)C)C2)CC1	225844056	QWIVGYCBTZNRBR-HZPDHXFCSA-N	398.504	-1.004	0	50	GAAA	
Cc1nonc1C(=O)NCC(=O)N[C@H]1COC[C@H]1CS(=O)(=O)N(C)C	1704308761	JQMYQSNXYUZDNF-UWVGGRQHSA-N	375.407	-1.870	0	50	GAAA	
COCCc1noc(CN2CCN(C(=O)COC)[C@@H]3CS(=O)(=O)C[C@@H]32)n1	95519744	BFIFRQHNWJXEGN-NWDGAFQWSA-N	388.446	-1.285	0	50	GAAA	
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@@H](n1cnc3c(O)nc(O)nc31)[C@@H]2OC(C)=O	253529578	KIADEQNQSFCQGC-WPYQSKQHSA-N	394.296	-1.076	0	50	GAAA	
O=C(O)CCN1CCN(CC(=O)N2CCOCC2)[C@H]2CS(=O)(=O)C[C@H]21	91289527	UKQVLNCXIWLHEF-OLZOCXBDSA-N	375.447	-1.897	0	50	GAAA	
CN(C)CC(=O)N1CCN(C(=O)C(=O)c2ccco2)[C@H]2CS(=O)(=O)C[C@H]21	82087482	HPGPBMBAGZPLPG-NEPJUHHUSA-N	383.426	-1.140	0	50	GAAA	
C[C@H]1CN(C(=O)CN(Cc2cn(C)c(=O)n(C)c2=O)[C@H]2CCNC2)C[C@@H](C)O1	328603938	HNSGSYZZRKZEHE-LZWOXQAQSA-N	393.488	-1.116	0	50	GAAA	
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	3978795	JNNGEAWILNVFFD-CDJYTOATSA-N	376.358	-2.239	0	50	GAAA	biogenic,in-vitro
O=C(CCn1ccc(O)nc1=O)N[C@@H]1C[C@H](C(=O)N2CCOCC2)C[C@H]1O	2100482313	QCFJYFQFOSLEAL-YNEHKIRRSA-N	380.401	-1.547	0	50	GAAA	
Cn1c(=O)c2c(ncn2CCN2CC[C@@]3(CO)CCCN[C@@H]3C2)n(C)c1=O	1704297812	XLPSOUPURGFVMG-FZKQIMNGSA-N	376.461	-1.130	0	50	GAAA	
COCCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)Cc2cnc(O)n(C)c2=O)C1	253535814	SBVFPAVPQLSNAK-KLPPZKSPSA-N	392.416	-1.179	0	50	GAAA	
CN(C)C(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@H]2CS(=O)(=O)C[C@H]21	77521946	NMESTXVGHUAEJU-QWHCGFSZSA-N	382.442	-1.010	0	50	GAAA	
O=C(O[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC(=O)c2cccnc2)[C@@H](O)[C@H]1O)c1cccnc1	252427595	NCZNDBZLAYJFKO-ZMLDCZPUSA-N	390.348	-1.315	0	50	GAAA	
COCc1nnc(NC(=O)CN2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)s1	1529091835	RGRIDVSBVSAKNX-UWVGGRQHSA-N	393.491	-1.193	0	50	GAAA	
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)c1ccccc1)C(N)=O	15721778	UFUKQTFINZBSBS-PUYPPJJSSA-N	393.400	-2.873	0	50	GAAA	
Cn1c(O)nc2ccc(S(=O)(=O)N3C[C@H]4COC[C@@H](C3)C(=O)N4)cc2c1=O	1875247667	NWLJUJUVPJZHGT-ZJUUUORDSA-N	394.409	-1.225	0	50	GAAA	
O=[N+]([O-])Oc1ccc(N[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O[N+](=O)[O-])c1	15635954	QPLLWYSSAMZFCU-IYKVGLELSA-N	377.262	-1.961	0	50	GAAA	
C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)O	15721478	HZHXMUPSBUKRBW-FXQIFTODSA-N	390.349	-3.157	0	50	GAAA	
CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCN[C@H](C(=O)O)C2)cc1	71416268	FRHUCILITUBEEV-LBPRGKRZSA-N	392.459	-1.048	0	50	GAAA	
CCCCS(=O)(=O)N1CCN(C(=O)CN(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21	82148539	WEGZPZLTXRIMSS-OLZOCXBDSA-N	381.520	-1.012	0	50	GAAA	
CCn1c([C@H]2CCCN(C(=O)Cc3c[nH]c(=O)n(C)c3=O)C2)nn(C)c1=O	67756227	CMUFIZXAZPPGJP-NSHDSACASA-N	376.417	-1.063	0	50	GAAA	
CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)Cn3ccc(O)nc3=O)C[C@H]2CO1	1857693535	AXFJFEGPQRTZCK-AGIUHOORSA-N	379.417	-1.615	0	50	GAAA	
O=[N+]([O-])Oc1ccc(N[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)c(O[N+](=O)[O-])c1	247335674	QPLLWYSSAMZFCU-CSYMLDBXSA-N	377.262	-1.961	0	50	GAAA	
CNC(=O)c1noc(CN2CCN(C(=O)COC)[C@@H]3CS(=O)(=O)C[C@@H]32)n1	97594915	MURGNCBWGUKCNU-VHSXEESVSA-N	387.418	-2.115	0	50	GAAA	
Nc1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)n1	14960508	FTDHDKPUHBLBTL-BBVRLYRLSA-N	387.178	-1.300	0	50	GAAA	biogenic
Cn1nnnc1SCCNC(=O)[C@H]1CNC[C@@H](C(=O)N2CCOCC2)C1	96167208	QZLSJCCLRMRWSH-NEPJUHHUSA-N	383.478	-1.497	0	50	GAAA	
CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cnc(N2CCOCC2)nc1	1704358193	FCCHNJRJKFZTJH-UONOGXRCSA-N	399.473	-1.051	0	50	GAAA	
COC(=O)c1cnc(C(=O)N[C@@H]2C[C@H](C(=O)N3CCOCC3)C[C@H]2O)cn1	2356134093	XQRZMYONVUTCCO-MISXGVKJSA-N	378.385	-1.009	0	50	GAAA	
O=S(=O)(N1CCOCC1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1	1070425	RILHUJZMHXRJAN-UHFFFAOYSA-N	398.507	-1.852	0	50	GAAA	
CN1C(=O)C[C@H](C(=O)O)C12CCN(C(=O)c1cc(=O)n(C)c(=O)n1C)CC2	95388695	YKNWBJCVQDGCOA-SNVBAGLBSA-N	378.385	-1.378	0	50	GAAA	
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	64633924	DRHGSSXSNNHAAL-AYCFALIESA-N	383.350	-5.253	0	50	GAAA	in-vitro
Cn1ccnc1[C@]1(CNC(=O)c2ccc(-c3nn[nH]n3)cn2)NC(=O)NC1=O	1775985566	WCSUQOWZKRJBPH-HNNXBMFYSA-N	382.344	-1.540	0	50	GAAA	
Cc1nsnc1C(=O)N1C[C@H]2CN(C(=O)CCn3cnnn3)C[C@@]2(CO)C1	1772708017	BLTNVDYMSOTOFW-ABAIWWIYSA-N	392.445	-1.184	0	50	GAAA	
O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O	12494556	VKGZCEJTCKHMRL-VWJPMABRSA-N	383.317	-2.222	0	50	GAAA	endogenous,in-man
Cn1c(=O)c2cc(S(=O)(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)ccc2n(C)c1=O	1857680347	LDLQPKCCHKIHGY-JOYOIKCWSA-N	378.410	-1.254	0	50	GAAA	
CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)Cc3cc(O)nnc3O)C[C@H]2CO1	1857720723	GYMBVGVCUPYUMH-AGIUHOORSA-N	379.417	-1.134	0	50	GAAA	
CN1C=N[C@H]2[C@@H]1C(=O)N(CCn1c(=O)c3c(ncn3C)n(C)c1=O)C(=O)N2C	19727756	ZQYJZIQYJJRSMA-MWLCHTKSSA-N	388.388	-2.004	0	50	GAAA	
Cn1c(N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)O)nc2c1c(=O)[nH]c(=O)n2C	95380510	CDYFNCMXFHJQIJ-MRVPVSSYSA-N	376.373	-1.480	0	50	GAAA	
O=C(c1cc(-n2cnnn2)n[nH]1)N1CCCN(S(=O)(=O)N2CCCC2)CC1	1857680724	SZSCVBCLKHEYGN-UHFFFAOYSA-N	395.449	-1.126	0	50	GAAA	
NC(=O)c1noc(CN2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1	77504846	IKURFIOWZIXHJL-VHSXEESVSA-N	379.402	-1.554	0	50	GAAA	
CN1[C@H]2O[C@@H](C3O[C@@H]4[C@@H](O3)N(C)S(=O)(=O)N4C)O[C@H]2N(C)S1(=O)=O	245236145	QEGUSJJJVJHYON-BGJNVIQHSA-N	386.408	-2.719	0	50	GAAA	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21	77471875	UYTSMQLQHYKJPP-OLZOCXBDSA-N	382.442	-1.744	0	50	GAAA	
NC(=O)Cc1nc(-c2cn3c(n2)CCNCC3)n([C@H]2CCS(=O)(=O)C2)n1	1875242129	OJPLQJBCGJMRRO-JTQLQIEISA-N	379.446	-1.325	0	50	GAAA	
CC(C)CN1CCN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)[C@H]2CS(=O)(=O)C[C@H]21	72410908	PLTORWQOHQBKKE-OLZOCXBDSA-N	384.458	-1.429	0	50	GAAA	
Cc1cccc(-n2nc(C)n(CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)c2=O)c1	222518664	WYMSUQGJXKLCRP-KBPBESRZSA-N	380.426	-1.075	0	50	GAAA	
N=c1nn[nH]n1CC(=O)N1C[C@@H]2CN(Cc3nc4ccccc4[nH]3)C[C@@]2(CO)C1	1772806892	GPZQKZLCBLRINE-SGTLLEGYSA-N	397.443	-1.085	0	50	GAAA	
Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCNC[C@H]1C(=O)N1CCOCC1	72131977	HPQCXVKCOLTFAO-HNNXBMFYSA-N	377.445	-1.021	0	50	GAAA	
CCn1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)n1	77486206	GLXQUVBXORPJJB-NWDGAFQWSA-N	376.460	-1.214	0	50	GAAA	
CCn1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NS(=O)(=O)N(C)C)n1	1775978226	CZKCIJRWVHAJSW-GHMZBOCLSA-N	379.464	-1.806	0	50	GAAA	
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	8829464	IBFYXTRXDNAPMM-XKADAGQYSA-N	388.369	-2.229	0	50	GAAA	biogenic,in-vitro
O=C(N[C@@H]1C[C@H](C(=O)N2CCN(CCO)CC2)C[C@H]1O)c1cncc(O)c1	2356145550	PRGAWSLYRONZHF-APHBMKBZSA-N	378.429	-1.207	0	50	GAAA	
NC(=O)CN1CCOCCOCCN(CC(N)=O)CCOCCOCC1	4566320	AXUHNKFJBCTBFC-UHFFFAOYSA-N	376.454	-2.359	0	50	GAAA	
CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)CN2CSCC2=O)CCO1	262976238	SQEWOFUWLHYERV-SNVBAGLBSA-N	395.459	-1.907	0	50	GAAA	
O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1cn2c(n1)CCN(c1cnccn1)CC2	2100534511	LSGQPNNJVMMZOS-CHWSQXEVSA-N	392.441	-1.377	0	50	GAAA	
COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H]1C[C@@H](O)CN1)CC2	95508676	SNPHYMNQTGOLHS-OCCSQVGLSA-N	377.445	-1.019	0	50	GAAA	
COC(=O)[C@@H](CO)NC(=O)c1cn2c(n1)CCN(Cc1cnn(C)c1)CC2	2100473750	YHLNLOJJKARMOL-CQSZACIVSA-N	376.417	-1.061	0	50	GAAA	
Cc1cccc(-n2nc(C)n(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c2=O)c1	77564520	WYMSUQGJXKLCRP-ZIAGYGMSSA-N	380.426	-1.075	0	50	GAAA	
OCCN1CCN(c2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC1	239165221	NSJDMSBFUJXXCX-JDTTZNEISA-N	396.404	-2.742	0	50	GAAA	biogenic
COCCn1nnc([C@@H]2CN(C(=O)c3cc(=O)n(C)c(=O)n3C)CCO2)n1	1857710263	OCVMCGPWVJZOMN-NSHDSACASA-N	379.377	-2.069	0	50	GAAA	
NC(=O)c1nc(CN2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)no1	77472136	JFZDXOHPKQDRLC-VHSXEESVSA-N	379.402	-1.554	0	50	GAAA	
CNC(=O)c1noc(CN2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n1	95512125	SZPRANGQCUIBPZ-VHSXEESVSA-N	386.434	-1.606	0	50	GAAA	
CC(=O)N[C@H]1C[C@@H](O)[C@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@H]1C(=O)O	1857790286	WCDDVEOXEIYWFB-KPUCMKJNSA-N	381.334	-4.132	0	50	GAAA	
COC(=O)C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	12379847	JBEJFKUHVMAFRY-ZKCLLBTKSA-N	388.304	-1.000	0	50	GAAA	
Cc1nsnc1C(=O)N1C[C@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CO)C1	1772708018	BLTNVDYMSOTOFW-IAQYHMDHSA-N	392.445	-1.184	0	50	GAAA	
CC(=O)N1CCN(C(=O)CN2C[C@H](N(C)CC(=O)OC(C)(C)C)[C@H](O)C2)CC1	225844076	QWIVGYCBTZNRBR-JKSUJKDBSA-N	398.504	-1.004	0	50	GAAA	
CNC(=O)c1noc(CN2CCN(C(=O)N(C)C)[C@H]3CS(=O)(=O)C[C@H]32)n1	1073262347	SZPRANGQCUIBPZ-ZJUUUORDSA-N	386.434	-1.606	0	50	GAAA	
Cc1nc[nH]c1CN1CCN(C(=O)C2(C(N)=O)CC2)[C@H]2CS(=O)(=O)C[C@H]21	77516853	KDCUKRNIZVNZND-OLZOCXBDSA-N	381.458	-1.207	0	50	GAAA	
CN(C)C(=O)CN1CCN(C(=O)Cc2cnccn2)[C@H]2CS(=O)(=O)C[C@H]21	77390430	GJQZQBZUUYVWPW-KGLIPLIRSA-N	381.458	-1.583	0	50	GAAA	
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	35942939	ZVXWFPTVHBWJOU-YYFGDFGFSA-N	390.341	-3.347	0	50	GAAA	biogenic,in-vitro
NCCCNC(=O)COc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1775953387	RPNDRMMTYGQIFT-NSHDSACASA-N	388.380	-1.068	0	50	GAAA	
CS(=O)(=O)N(CC(=O)O)C[C@H]1CN(C(=O)CN2CCCC2=O)CCO1	328607937	XPPFAVZXFVSGQH-LLVKDONJSA-N	377.419	-1.818	0	50	GAAA	
CN1CCc2nc(O)c(CNC(=O)N3CCN4[C@H](CNS4(=O)=O)C3)cc2C1	1875321733	SWOJWGGXNUXNAK-CYBMUJFWSA-N	396.473	-1.181	0	50	GAAA	
O=C(CCn1cnnn1)N1CC[C@]2(C1)CN(C(=O)c1cncc(=O)[nH]1)CCO2	1857683213	GBRSDWSHKJKSMP-INIZCTEOSA-N	388.388	-1.710	0	50	GAAA	
Cc1nn(C)cc1NC(=O)CN1C[C@@H]2CN(S(C)(=O)=O)C[C@]2(C(=O)O)C1	96138944	NPPQICKGZYXGQE-IAQYHMDHSA-N	385.446	-1.055	0	50	GAAA	
COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)Cn1nnnc1N)CC2	95513219	WJLRPGYCUSSMRP-UHFFFAOYSA-N	389.420	-1.473	0	50	GAAA	
CN(C)C(=O)NCC(=O)N1CCN(CCC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21	92028641	MSQDKWIOZPSVAY-MNOVXSKESA-N	376.435	-1.958	0	50	GAAA	
CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)CN2CCCC2=O)CCO1	328607938	XPPFAVZXFVSGQH-NSHDSACASA-N	377.419	-1.818	0	50	GAAA	
O=[N+]([O-])Oc1ccc(N[C@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O)c(O[N+](=O)[O-])c1	247335685	QPLLWYSSAMZFCU-WTPMCQDGSA-N	377.262	-1.961	0	50	GAAA	
CCn1nccc1C(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21	77340756	NDTBSRVNXSOHNX-KGLIPLIRSA-N	383.474	-1.085	0	50	GAAA	
COCC(=O)N1C[C@@H]2CN(Cc3nc4c(cnn4C)c(=O)[nH]3)C[C@]2(C(=O)O)C1	96162980	OTSHMZORYQDCNV-BTDLBPIBSA-N	390.400	-1.352	0	50	GAAA	
C[C@H]1[C@H](N)[C@@H](O)[C@H]2CN(Cc3ccn4ncnc4c3)C[C@@H]2[C@H]1C(=O)NCCO	2356141935	WUQNRDUYQOSGIK-PLABTITMSA-N	388.472	-1.160	0	50	GAAA	
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CCC(=O)Nc2nncs2)C[C@@H]1O	1875242158	KUCMWIVIQLRZKE-UWVGGRQHSA-N	391.475	-1.033	0	50	GAAA	
COCC(=O)N1CCN(Cc2nc3ncccn3n2)[C@H]2CS(=O)(=O)C[C@H]21	97797619	WYZMJBZRQMTBSN-NWDGAFQWSA-N	380.430	-1.420	0	50	GAAA	
NCCCNC(=O)COc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1775953386	RPNDRMMTYGQIFT-LLVKDONJSA-N	388.380	-1.068	0	50	GAAA	
O=C(c1cnc[nH]c1=O)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21	77425878	KUTKKURXAWSKGO-NWDGAFQWSA-N	376.398	-1.312	0	50	GAAA	
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	36519535	YSIFYNVXJOGADM-KDYWOABDSA-N	392.357	-3.124	0	50	GAAA	biogenic,in-vitro
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)CN1CCN(C)C(=O)C1)C2	329891885	IMXBFOKQMZOQET-UHFFFAOYSA-N	379.421	-2.751	0	50	GAAA	
O=C1CN(C(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)CCn3ccccc3=O)C2)CCN1	2356162380	ISBKYKLHHJTCLI-BFHYXJOUSA-N	376.413	-1.548	0	50	GAAA	
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	100958508	LWMWZNOCSCPBCH-VMXHOPILSA-N	393.569	-1.204	0	50	GAAA	
O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1)c1ccccc1	17198099	WZKJANWNNBJHRS-JGLBJEFFSA-N	387.352	-1.017	0	50	GAAA	in-vitro
C[C@H](CCN1CCN2C(=O)C(=O)NC[C@H]2C1)N1CCN2C(=O)C(=O)NC[C@@H]2C1	330298844	LWNLHADTMIQYIR-HZSPNIEDSA-N	392.460	-2.950	0	50	GAAA	
COC(=O)[C@H](CO)NC(=O)c1cn2c(n1)CCN(Cc1cnn(C)c1)CC2	2100473749	YHLNLOJJKARMOL-AWEZNQCLSA-N	376.417	-1.061	0	50	GAAA	
CCCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc2n(n1)CCNC2=O	1772814639	KXNKADZJSFDGLJ-WDEREUQCSA-N	383.430	-1.562	0	50	GAAA	
CN1CCN(S(=O)(=O)N2CCO[C@@]3(CCN(C(=O)c4cn[nH]c4)C3)C2)CC1	1857689965	QRFYSUGHHJMQMY-MRXNPFEDSA-N	398.489	-1.181	0	50	GAAA	
CN(C)C(=O)N1CCN(C(=O)Cn2ccccc2=O)[C@@H]2CS(=O)(=O)C[C@@H]21	213222019	UPFUFSJEGTUTSS-OLZOCXBDSA-N	382.442	-1.160	0	50	GAAA	
N=c1nn[nH]n1CC(=O)N1C[C@H]2CN(Cc3nc4ccccc4[nH]3)C[C@]2(CO)C1	1772806890	GPZQKZLCBLRINE-KZULUSFZSA-N	397.443	-1.085	0	50	GAAA	
CCOCC(=O)N1C[C@@H]2CN(C(=O)CCCS(N)(=O)=O)C[C@]2(CO)C1	1772813711	PPOUTFCWFGJXPM-SWLSCSKDSA-N	377.463	-1.629	0	50	GAAA	
COC(=O)[C@H]1[C@H]2C(=O)[C@H]3[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]3C(=O)[C@H]2[C@H]1C(=O)OC	5813225	ABROGWXICUPYEM-VZXVHDRGSA-N	396.348	-1.213	0	50	GAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@H]1O	33821012	ZJUKTBDSGOFHSH-ACZGGHATSA-N	384.418	-1.437	0	50	GAAA	biogenic
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](Oc2ccccc2)(C(=O)O)C[C@H]1O	247914948	FLOVUNWVDMMYKY-FWIYDHSISA-N	385.369	-1.785	0	50	GAAA	
COc1cc2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33831993	IKUQEFGEUOOPGY-QSDFBURQSA-N	384.337	-1.011	0	50	GAAA	biogenic,in-vitro
CC1CCN(c2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CC1	253597954	MLZAFEOJTFYGSN-RTOGKPCTSA-N	380.405	-1.038	0	50	GAAA	
Cn1nnnc1SCC(=O)N1CCOC[C@@H]1CC(=O)N1CCC(O)CC1	72462800	CPXLSJYZVSAJHG-NSHDSACASA-N	384.462	-1.097	0	50	GAAA	
CNCCN1C(=O)CC[C@H]2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)CC[C@H]21	77440792	QMSSQIVSKKGDQI-UONOGXRCSA-N	377.445	-1.096	0	50	GAAA	
CN1C(=O)N(CCn2c(=O)c3c(ncn3C)n(C)c2=O)C(=O)[C@H]2[C@H]1N=CN2C	19727754	ZQYJZIQYJJRSMA-KOLCDFICSA-N	388.388	-2.004	0	50	GAAA	
O=C([C@@H]1CCc2ncnn2C1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	1857734628	XJOUQZHLPJHPRK-CYBMUJFWSA-N	384.462	-1.438	0	50	GAAA	
Cc1cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1CCO	20683711	CJNSCDOLWRJJQJ-UHFFFAOYSA-N	376.417	-1.218	0	50	GAAA	
CCC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2CC[C@]2(NC(=O)CS(=O)(=O)NC)C1	1857529641	VZTVETDDGZXGIH-ZENOOKHLSA-N	388.490	-1.052	0	50	GAAA	
O=S(=O)(N1CCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	1069855	YFZKAIMBFHXJCI-UHFFFAOYSA-N	382.508	-1.088	0	50	GAAA	
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)O[C@@](Oc2ccccc2)(C(=O)O)C[C@H]1O	247914958	FLOVUNWVDMMYKY-XHOLNKINSA-N	385.369	-1.785	0	50	GAAA	
NC(=O)CN1CCN(c2ncnc3c2ncn3C[C@@H](O)[C@H]2CCCO2)CC1=O	888097749	OAOLSZYWHJDPDS-VXGBXAGGSA-N	389.416	-1.500	0	50	GAAA	
CNS(=O)(=O)NCC(=O)N1CCc2nnc(N3CCCOCC3)cc2C1	952890559	CSOAZLSMLJLACJ-UHFFFAOYSA-N	384.462	-1.358	0	50	GAAA	
CCC[C@H](NC(C)=O)C(=O)N1C[C@@H]2CC[C@]2(NC(=O)CS(=O)(=O)NC)C1	1857529640	VZTVETDDGZXGIH-XEZPLFJOSA-N	388.490	-1.052	0	50	GAAA	
CO[C@@H]1CC[C@H](C(=O)N2CC3(CNC(=O)N3)C2)C[C@H]1N=c1[nH][nH]c(=N)s1	2356146036	OOZXWTZQEPHSPB-IVZWLZJFSA-N	381.462	-1.138	0	50	GAAA	
Cc1nc[nH]c1CN1CCN(S(=O)(=O)N(C)C)[C@H]2CS(=O)(=O)C[C@H]21	77389363	UCZQWMYLWMZGOZ-OLZOCXBDSA-N	377.492	-1.192	0	50	GAAA	
CCOP(=O)(OCC)c1ncoc1N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	238900234	IDGDOXODKGEKBE-BJDJZHNGSA-N	398.349	-1.562	0	50	GAAA	
N=c1nc(O)c2nc(N3CCOCC3)n([C@@H]3C[C@H](O)[C@@H](O)[C@@H](CO)O3)c2[nH]1	1857526180	VIFHCFKYPWGZSW-QCBRBAQYSA-N	382.377	-2.217	0	50	GAAA	
O=C(c1c[nH]c(=O)cn1)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21	1565525512	LHYGZDKRUXNXJR-NEPJUHHUSA-N	376.398	-1.312	0	50	GAAA	
N=c1nn[nH]n1CC(=O)N1C[C@H]2CN(Cc3nc4ccccc4[nH]3)C[C@@]2(CO)C1	1772806894	GPZQKZLCBLRINE-XIKOKIGWSA-N	397.443	-1.085	0	50	GAAA	
CS(=O)(=O)N1CC(C(=O)N2CC[C@@H]3[C@@H](NC(=O)[C@H]4CCCCNC4=O)[C@@H]32)C1	1875322015	FPMVOEPAMJQLGY-XJFOESAGSA-N	398.485	-1.490	0	50	GAAA	
O=C(O)CCN1CCN(C(=O)CN2CCOC2=O)[C@H]2CS(=O)(=O)C[C@H]21	91563255	RXABJDSETKBUII-MNOVXSKESA-N	375.403	-1.777	0	50	GAAA	
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	238738039	XJOPDXRZTFGTIW-PKUPRILXSA-N	376.358	-2.238	0	50	GAAA	biogenic
CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cccc(-n3cnnc3)n2)C[C@@H]1O	1615737236	CBWXGMPHKNWCIO-YPMHNXCESA-N	380.430	-1.013	0	50	GAAA	
CN=c1ncc(C(=O)N[C@@H]2C[C@H](C(=O)N(C)Cc3nncn3C)C[C@H]2O)c[nH]1	2100557345	QPZKSYCTYKRNGN-CYZMBNFOSA-N	388.432	-1.403	0	50	GAAA	
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	169615789	RITGLGZGMSTJIQ-KKOKHZNYSA-N	378.286	-1.118	0	50	GAAA	
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	13479082	IBFYXTRXDNAPMM-GXBLFYABSA-N	388.369	-2.229	0	50	GAAA	
O=c1[nH]nc(CCNc2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)[nH]1	247952049	TVUAZZFWFMNASI-ZJUUUORDSA-N	380.434	-1.882	0	50	GAAA	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(N)=O	71774819	IFEVEAFBRRTUJT-GJZGRUSLSA-N	391.472	-1.195	0	50	GAAA	
Cc1nncn1CCN1C[C@H]2CN(C(=O)CN3CCOCC3)C[C@]2(CO)C1	1772808376	OMTVCLSQFNTZPP-WMZOPIPTSA-N	378.477	-1.329	0	50	GAAA	
NC(=O)CN1CCN(c2ncnc3c2ncn3C[C@H](O)[C@@H]2CCCO2)CC1=O	888097748	OAOLSZYWHJDPDS-RYUDHWBXSA-N	389.416	-1.500	0	50	GAAA	
O=C(NCNC(=O)N[C@H]1C(=O)NC(=O)N1CO)N[C@@H]1C(=O)NC(=O)N1CO	4245708	ZCTXEAQXZGPWFG-SYDPRGILSA-N	388.297	-4.802	0	50	GAAA	biogenic,in-man
O=C(Cc1c[nH]c(=O)[nH]c1=O)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21	77440291	PQZZFXRVSRNDQT-OLZOCXBDSA-N	382.442	-1.675	0	50	GAAA	
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	2069263	YSBXBRVNFWEUCH-OEZTXHKMSA-N	390.348	-1.046	0	50	GAAA	
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	245236148	QEGUSJJJVJHYON-WCTZXXKLSA-N	386.408	-2.719	0	50	GAAA	
CN1CCc2nc(O)c(CNC(=O)N3CCN4[C@@H](CNS4(=O)=O)C3)cc2C1	1875321734	SWOJWGGXNUXNAK-ZDUSSCGKSA-N	396.473	-1.181	0	50	GAAA	
NC(=O)c1noc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1	95510529	JFRGADDIYFAAPT-WDEREUQCSA-N	383.430	-1.222	0	50	GAAA	
Cc1cn(CC(=O)N[C@@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C2)c(=O)nc1O	1857737954	LATWNXUZCRSGQP-RDBSUJKOSA-N	393.444	-1.306	0	50	GAAA	
Cn1c(C(=O)N2CCC3(CC2)NCC(C)(C)CNC3=O)cc(=O)n(C)c1=O	1772812803	PMLVTQGLZRDANM-UHFFFAOYSA-N	377.445	-1.196	0	50	GAAA	
Cn1c(C(=O)N2CCC([C@H](O)CN3CCOCC3)CC2)cc(=O)n(C)c1=O	1857733454	LJOINLGAZMPMOI-OAHLLOKOSA-N	380.445	-1.371	0	50	GAAA	
NCC(=O)N1CCOCCOCCN(C(=O)CN)CCOCCOCC1	4936615	JITVAMRWDROXRZ-UHFFFAOYSA-N	376.454	-2.359	0	50	GAAA	
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	973119	GWZWJYSFWAOCJZ-MNXVOIDGSA-N	388.304	-1.000	0	50	GAAA	
O=S(=O)(O)C[C@H](O)COc1ccc(OC[C@@H](O)CS(=O)(=O)O)cc1	25664522	ONIDOSJACJFBTP-NXEZZACHSA-N	386.400	-1.058	0	50	GAAA	
Cn1c(=O)oc2cc(S(=O)(=O)N3C[C@H]4[C@H](N)CS(=O)(=O)[C@H]4C3)ccc21	1857741635	KGJFBAPOXRMYLR-CWSCBRNRSA-N	387.439	-1.124	0	50	GAAA	
Cn1ccn2ncc(C(=O)N3C[C@H]4[C@H](NC(=O)CO)CS(=O)(=O)[C@H]4C3)c12	1857705403	GCKVXARJDTWWSY-TUAOUCFPSA-N	381.414	-1.981	0	50	GAAA	
Cn1c(=O)c2cc(S(=O)(=O)N3CCOC[C@@H](C(=O)O)C3)ccc2n(C)c1=O	1800413054	AHXPBIJKEOSIRH-JTQLQIEISA-N	397.409	-1.041	0	50	GAAA	
Cn1cnc(S(=O)(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1	72425040	SFYGWCUDFZMKRJ-NEPJUHHUSA-N	388.471	-1.171	0	50	GAAA	
O=C(CN1C[C@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CO)C1)N1CCOCC1	1772818889	MUZZGCMVQOJEOE-YOEHRIQHSA-N	393.448	-2.325	0	50	GAAA	
NS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCCO)cc1	223262380	BXYSUTTVGJARFW-CHWSQXEVSA-N	380.444	-1.221	0	50	GAAA	
CN1[C@H]2OC([C@H]3O[C@H]4[C@@H](O3)N(C)S(=O)(=O)N4C)O[C@@H]2N(C)S1(=O)=O	245236146	QEGUSJJJVJHYON-OIOLOSQHSA-N	386.408	-2.719	0	50	GAAA	
COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@H]2C[C@@H]1[C@H](C(=O)OC)C(=O)[C@@H]2C(=O)OC	247861113	WDJPGFUUMDSJGV-LSGFFFPISA-N	384.337	-1.069	0	50	GAAA	
C[C@@H](CCN1CCN(S(C)(=O)=O)CC1)N1CCN(S(C)(=O)=O)CC1	408385128	IPINIPHAQCBPMD-AWEZNQCLSA-N	382.552	-1.081	0	50	GAAA	
Cc1ncn(CC(=O)N2CCN(CC(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	77380148	LNLAOJSNJPMSTO-CABCVRRESA-N	397.501	-1.102	0	50	GAAA	
CCOP(=O)(OCC)c1ncoc1N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	238900237	IDGDOXODKGEKBE-WHOHXGKFSA-N	398.349	-1.562	0	50	GAAA	
CC12CN3CC(c4ccccc4)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C2=O	245240808	TWMLWLLOSIGKEL-QZHYXAJKSA-N	392.452	-2.093	0	50	GAAA	
CN1CCNC(=O)C[C@H]2CNC[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O	952856530	JTHCPBMUIGQOMS-SWLSCSKDSA-N	385.428	-1.160	0	50	GAAA	
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	101412302	GWZWJYSFWAOCJZ-FMSGJZPZSA-N	388.304	-1.000	0	50	GAAA	
CCCC12CN3CC(CCC)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C2=O	245296667	NVVUTFHBWBIRLZ-ZUZOFAQZSA-N	386.489	-1.465	0	50	GAAA	biogenic
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	1772820167	YSIFYNVXJOGADM-QTHNGWOYSA-N	392.357	-3.124	0	50	GAAA	
O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13306048	NSJDMSBFUJXXCX-ADGXKJENSA-N	396.404	-3.155	0	50	GAAA	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]2C(CO)=CC[C@@H]12	13827713	IBFYXTRXDNAPMM-WQKUTUPLSA-N	388.369	-2.229	0	50	GAAA	in-vitro
Cn1c(N2CCC3(CC2)NC(=O)C[C@H]3C(=O)O)nc2c1c(=O)[nH]c(=O)n2C	95380509	CDYFNCMXFHJQIJ-QMMMGPOBSA-N	376.373	-1.480	0	50	GAAA	
CC(C)CN1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@H]1CCO	952973823	OZQSHRIOQZRXGI-CYBMUJFWSA-N	388.490	-1.203	0	50	GAAA	
Cc1nncn1CCN1C[C@@H]2CN(C(=O)CN3CCOCC3)C[C@]2(CO)C1	1772808373	OMTVCLSQFNTZPP-AEFFLSMTSA-N	378.477	-1.329	0	50	GAAA	
CN(C)S(=O)(=O)C[C@H]1CN(c2cc(N3CCOCC3)nc(N)n2)C[C@@H]1O	1616126564	OCRDCEWWILEACN-NEPJUHHUSA-N	386.478	-1.416	0	50	GAAA	
Cn1c(C(=O)N2CCC3(CC2)CN(CC(=O)O)C(=O)O3)cc(=O)n(C)c1=O	77387248	HOZZUJIFDHBJPL-UHFFFAOYSA-N	380.357	-1.404	0	50	GAAA	
O=C(Cn1nc2ccccc2n1)N[C@H]1C[C@H](C(=O)NCCOCCO)C[C@@H]1O	1940196142	NCICZLOUXWFEAS-RCBQFDQVSA-N	391.428	-1.188	0	50	GAAA	
C[C@H]1CN(S(=O)(=O)N2CCOCC2)CCN1S(=O)(=O)N1CCOCC1	2886452	INUYHHZXZAEKOY-ZDUSSCGKSA-N	398.507	-1.854	0	50	GAAA	
CN(C)CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)Cn1nc2ccccc2n1	1772817573	DWASZKPMXXXSDO-KGLIPLIRSA-N	394.457	-1.609	0	50	GAAA	
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	247921887	HMQPEDMEOBLSQB-XBVKHGHNSA-N	383.350	-5.253	0	50	GAAA	
C[C@@H]1CN(C(=O)CN(Cc2cn(C)c(=O)n(C)c2=O)[C@H]2CCNC2)C[C@@H](C)O1	328603934	HNSGSYZZRKZEHE-FMKPAKJESA-N	393.488	-1.116	0	50	GAAA	
Cn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C	1090002	DHOOHIKQTUGDOW-UHFFFAOYSA-N	386.372	-2.119	0	50	GAAA	biogenic,in-vitro
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C(=O)N(c5nnn[nH]5)C(=O)[C@H]34)[C@H]2C(=O)N1c1nnn[nH]1	261361408	LVALNQVJUBZYLU-CBUHOJLWSA-N	382.300	-2.560	0	50	GAAA	
CN(C)C(=O)CN1C[C@H]2[C@H](NC(=O)Cn3ccccc3=O)CS(=O)(=O)[C@H]2C1	1857691883	ZWWFWXTUMYNPGK-MJBXVCDLSA-N	396.469	-1.850	0	50	GAAA	
CN(C(=O)CN1CC(=O)NC1=O)C1CC(NC(=O)[C@@H]2CCN(C3CC3)C2=O)C1	2325878488	RHSBZFKVMMWKSM-GDKBPFBDSA-N	391.428	-1.345	0	50	GAAA	
CN(C)S(=O)(=O)NC[C@@]1(O)CCCN(C(=O)CCn2cnnn2)CC1	72476452	SMZIVOXGQUITBP-CYBMUJFWSA-N	375.455	-1.797	0	50	GAAA	
COCC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)[C@H]2CS(=O)(=O)C[C@H]21	95513025	DCMUOOBXGAPDDB-NEPJUHHUSA-N	392.459	-1.935	0	50	GAAA	
CS(=O)(=O)N1CCO[C@H](CNC(=O)Cc2ccc(-n3cnnn3)cc2)C1	97772673	UCMSSUWZHTUTDH-CQSZACIVSA-N	380.430	-1.019	0	50	GAAA	
CN1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	33836977	HDCQGHNJHFUBMS-QYVSTXNMSA-N	381.393	-2.935	0	50	GAAA	biogenic
CN(C)S(=O)(=O)N1CCN(C(=O)c2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21	77303106	IWFFVBXEVIHCSK-OLZOCXBDSA-N	388.471	-1.189	0	50	GAAA	
O=C(Cn1cc(Br)c(=O)[nH]c1=O)NCCN1CCCS1(=O)=O	147799093	FGMNVSUXXPCZRP-UHFFFAOYSA-N	395.235	-1.549	0	50	GAAA	
O=C(Cn1cccn1)N[C@@H]1C[C@H](C(=O)NC2CCS(=O)(=O)CC2)C[C@H]1O	2100555169	MRRVHMOVMSNLCL-IACUBPJLSA-N	384.458	-1.168	0	50	GAAA	
CCCC12CN3CC(CCC)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C2=O	245296666	NVVUTFHBWBIRLZ-WRGRCVMGSA-N	386.489	-1.465	0	50	GAAA	biogenic
C[C@H](CCN1CCN2C(=O)C(=O)NC[C@H]2C1)N1CCN2C(=O)C(=O)NC[C@H]2C1	330298847	LWNLHADTMIQYIR-RDBSUJKOSA-N	392.460	-2.950	0	50	GAAA	
N=c1nc(O)c2nc(N3CCOCC3)n([C@@H]3C[C@H](O)[C@H](O)[C@H](CO)O3)c2[nH]1	1857526179	VIFHCFKYPWGZSW-KBIXCLLPSA-N	382.377	-2.217	0	50	GAAA	
O=C(O)CNC(=O)CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2325894076	UTVIIUOAWNAVEP-JTQLQIEISA-N	388.336	-1.300	0	50	GAAA	
C[C@@H]1C[C@H](C(=O)N[C@](C)(CO)CNC(=O)C2(C)CS(=O)(=O)C2)CN1C	2325878464	QNGKOHPYLYESEJ-WQGACYEGSA-N	375.491	-1.255	0	50	GAAA	
COCCn1c(CN2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C	20266511	NODWLWNCQWTAEJ-UHFFFAOYSA-N	380.449	-1.810	0	50	GAAA	
CN(C)CC(=O)N1CCOC2(CCN(C(=O)CNS(C)(=O)=O)CC2)C1	823676246	DGTCIFVDCQXNHT-UHFFFAOYSA-N	376.479	-1.683	0	50	GAAA	
COCC(=O)N1CCN(Cc2cc(=O)n3[nH]cnc3n2)[C@@H]2CS(=O)(=O)C[C@@H]21	1073286295	LTCGDVBHVOHDQX-NEPJUHHUSA-N	396.429	-2.126	0	50	GAAA	
COC(=O)c1cc2n(n1)CCN(C(=O)[C@@H]1[C@H]3CNC[C@@H]3[C@H](O)[C@@H](O)[C@@H]1C)C2	2356156898	VYPHZGQLHOMYOY-CRMUEAILSA-N	378.429	-1.165	0	50	GAAA	
NC(=O)C1CCN(c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)CC1	77487316	LWAOIZGNOZJLJD-QWHCGFSZSA-N	380.474	-1.247	0	50	GAAA	
CN1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1	12657772	HDCQGHNJHFUBMS-SQFXPHBZSA-N	381.393	-2.935	0	50	GAAA	biogenic
CCOCC(=O)N1C[C@H]2CN(C(=O)CCCS(N)(=O)=O)C[C@@]2(CO)C1	1772813709	PPOUTFCWFGJXPM-DOMZBBRYSA-N	377.463	-1.629	0	50	GAAA	
NCCCCCCNc1nc2c(=O)nc[nH]c2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	200727210	LLZUUOCTFORBDZ-SDBHATRESA-N	382.421	-1.338	0	50	GAAA	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CNCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	215968917	SEQUYHNFILCATB-PBIAKFPISA-N	388.414	-6.963	0	50	GAAA	
Cc1noc([C@@H]2CC[C@H](CNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)O2)n1	275393467	ZSVUCXXHJWDAAU-ZJUUUORDSA-N	385.402	-1.026	0	50	GAAA	
CO[C@H]1C[C@@H](C(=O)N(C)CCO)CC[C@@H]1NC(=O)c1cc2n(n1)CCNC2=O	1857684024	WEVAWKVVALWQPJ-HUBLWGQQSA-N	393.444	-1.009	0	50	GAAA	
O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	3861663	DEFVIWRASFVYLL-UHFFFAOYSA-N	380.350	-2.038	0	50	GAAA	biogenic,in-man
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)O[C@@](Oc2ccccc2)(C(=O)O)C[C@H]1O	247914953	FLOVUNWVDMMYKY-RURKYGKJSA-N	385.369	-1.785	0	50	GAAA	
C[C@H]1CN(C[C@@H]2CN(C(=O)c3cc(=O)n(C)c(=O)n3C)C[C@@H]2CO)C[C@@H](C)O1	91624891	TXWZIJFIZJRPOX-LXTVHRRPSA-N	394.472	-1.126	0	50	GAAA	
COc1nnc(CN2CCN(CC(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)s1	77426506	VBDODFGZRAKMMB-WDEREUQCSA-N	389.503	-1.082	0	50	GAAA	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3nn(C)cc3C(=O)O)CC2)cn1	20614930	UNWFLWWFPJYZJU-UHFFFAOYSA-N	382.402	-1.002	0	50	GAAA	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C2CC1[C@H](C(=O)OC)C(=O)[C@@H]2C(=O)OC	4477906	WDJPGFUUMDSJGV-NRGJUXMRSA-N	384.337	-1.069	0	50	GAAA	
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	253617639	AMBQHHVBBHTQBF-RUVLLXDTSA-N	390.385	-2.151	0	50	GAAA	
COCCN1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]2CS(=O)(=O)C[C@H]21	91326260	AXLVMUYCOWDTFO-NEPJUHHUSA-N	378.476	-1.462	0	50	GAAA	
COCC(=O)N1CCN(CC(=O)Nc2ccn(C)n2)[C@H]2CS(=O)(=O)C[C@H]21	95509916	RABRMFFYAQWPHL-NWDGAFQWSA-N	385.446	-1.685	0	50	GAAA	
CN(C)S(=O)(=O)C[C@@H]1CN(c2cncc(C(=O)N3CCOCC3)n2)C[C@H]1O	1857737874	HMODISSLZVOEKE-GXTWGEPZSA-N	399.473	-1.363	0	50	GAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O	45789230	ZJUKTBDSGOFHSH-XSTWQCECSA-N	384.418	-1.437	0	50	GAAA	in-vitro
Cn1ccnc1CN1C[C@H]2[C@H](NC(=O)CN3CCOC3=O)CS(=O)(=O)[C@H]2C1	1857682954	MYFHHSIBQIODRJ-XQQFMLRXSA-N	397.457	-1.414	0	50	GAAA	
Cn1cc(S(=O)(=O)N2CCc3nc(C4CC4)nn3CC2)c(=O)n(C)c1=O	2356143524	LNTMEUVORIAOKX-UHFFFAOYSA-N	380.430	-1.200	0	50	GAAA	
COCCN1CCN(Cc2cc(=O)n3ncnc3[nH]2)[C@H]2CS(=O)(=O)C[C@H]21	102529989	IBUYRQMZNQSHLS-OLZOCXBDSA-N	382.446	-1.653	0	50	GAAA	
C[C@H](O)C(=O)N1CCc2nc(C(=O)NCCN3CCN(C)C3=O)cn2CC1	1875251530	RMJUSZWREMKINA-LBPRGKRZSA-N	378.433	-1.254	0	50	GAAA	
Cc1nnnn1CCC(=O)N[C@@H]1C[C@H](C(=O)N2CCCN(C)CC2)C[C@H]1O	2356163107	XVIBIPPBMILFPS-RRFJBIMHSA-N	379.465	-1.209	0	50	GAAA	
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	31156303	XBGJTRDIWPEIMG-AYDWLWLASA-N	390.385	-2.007	0	50	GAAA	biogenic,in-vitro
NC(=O)CN1C[C@H]2[C@H](NC(=O)COCc3ccccc3)CS(=O)(=O)[C@H]2C1	1857705015	OJZXENFAPYOHQC-ZNMIVQPWSA-N	381.454	-1.098	0	50	GAAA	
CN(C)S(=O)(=O)N1CCc2nc(C(=O)N3C[C@@H](O)[C@H](F)C3)cn2CC1	1875249491	WFUJGJFKOAZPAQ-ZYHUDNBSSA-N	375.426	-1.298	0	50	GAAA	
O=C(NCc1nnnn1-c1ccccc1)N1CCN[C@H]2CS(=O)(=O)C[C@H]21	584902383	OMMUGUSTVWFLML-QWHCGFSZSA-N	377.430	-1.057	0	50	GAAA	
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	38299084	GWZWJYSFWAOCJZ-SFTQSGBHSA-N	388.304	-1.000	0	50	GAAA	
COCC(=O)N1CCN(C(=O)C(=O)c2cccn2C)[C@H]2CS(=O)(=O)C[C@H]21	97301416	IQYSQYQCUPRMPK-OLZOCXBDSA-N	383.426	-1.309	0	50	GAAA	
O=C(NCNC(=O)N[C@@H]1C(=O)NC(=O)N1CO)N[C@@H]1C(=O)NC(=O)N1CO	4213546	ZCTXEAQXZGPWFG-WHFBIAKZSA-N	388.297	-4.802	0	50	GAAA	biogenic,in-man
Cn1cnnc1CCNc1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1	1073388114	HZVHTAACHHFDLU-NEPJUHHUSA-N	378.462	-1.165	0	50	GAAA	
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	1857787721	JNNGEAWILNVFFD-VMHBAWDQSA-N	376.358	-2.239	0	50	GAAA	
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	13549364	DRHGSSXSNNHAAL-ZPXFZQJSSA-N	383.350	-5.253	0	50	GAAA	in-vitro
CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H]1CNC(=O)N1)CC2	91364631	QEJQBGGJTWLCDT-NSHDSACASA-N	382.446	-1.274	0	50	GAAA	
O=C(O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@H]34)[C@H]2C1=O	241081896	YSBXBRVNFWEUCH-RAJIDBTKSA-N	390.348	-1.046	0	50	GAAA	
CN(C)C(=O)CN1CCN(C(=O)[C@H]2OCC(=O)N[C@@H]2c2cccnc2)CC1	1529172505	IUUBCXHRGNPECQ-SJORKVTESA-N	375.429	-1.130	0	50	GAAA	
CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H]1CNC(=O)N1)CC2	91364632	QEJQBGGJTWLCDT-LLVKDONJSA-N	382.446	-1.274	0	50	GAAA	
CNc1ncc(C(=O)N2CCN(CCC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1	91943250	NSEMXYRLQVLBOI-NEPJUHHUSA-N	383.430	-1.084	0	50	GAAA	
CSCC(=O)N1C[C@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@@]2(CN(C)C)C1	1772711986	JARNPUAIQGHESR-PXAZEXFGSA-N	397.501	-1.250	0	50	GAAA	
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	4228284	KFEUJDWYNGMDBV-LODBTCKLSA-N	383.350	-5.253	0	50	GAAA	endogenous,in-man
CC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C2=O	239432827	WOPHSSJTAPPKNL-ZUZOFAQZSA-N	386.489	-1.753	0	50	GAAA	biogenic
O=C(O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)[C@H]1C(=O)N(CCC(=O)O)C(=O)[C@H]31	241081897	YSBXBRVNFWEUCH-SBHZQBLSSA-N	390.348	-1.046	0	50	GAAA	
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	245219542	PVTHJAPFENJVNC-DZAYQSBBSA-N	379.366	-4.328	0	50	GAAA	
O=C(Cc1ccc2c(c1)OCO2)N[C@H]1CS(=O)(=O)C[C@H]1NC(CO)CO	1772805948	RUGMATJXQAWGRR-OLZOCXBDSA-N	386.426	-1.818	0	50	GAAA	
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	13407266	AMBQHHVBBHTQBF-SEOYNZOCSA-N	390.385	-2.151	0	50	GAAA	biogenic,in-vitro
O=C(CCCN1CCOCC1)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21	95361858	BUIUMIYDVHHATD-CABCVRRESA-N	375.491	-1.599	0	50	GAAA	
COCCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CN(C)Cc1ccncc1	1772814577	IHYXOJDNHRGQFS-HUUCEWRRSA-N	398.485	-1.052	0	50	GAAA	
O=C(CCc1cc2n(n1)CCCN(CC(=O)N1CCOCC1)C2)NCCO	82134233	DYJLCOFGIOCBGS-UHFFFAOYSA-N	379.461	-1.011	0	50	GAAA	
CC(=O)N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O	13545968	DAQAKHDKYAWHCG-RWTHQLGUSA-N	376.431	-1.282	0	50	GAAA	biogenic,in-vitro
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	100958515	LWMWZNOCSCPBCH-VPAKFMSCSA-N	393.569	-1.204	0	50	GAAA	
CC(=O)NCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc2c(c1)OCO2	1775984314	NYXMHGLYEVGYCH-VXGBXAGGSA-N	397.409	-1.437	0	50	GAAA	
CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@@H]2CNC[C@@H]2CC1=O	1704322421	KUXXOARRVUJIKB-SWLSCSKDSA-N	385.428	-1.160	0	50	GAAA	
O=C(c1n[nH]c(-n2cnnc2)n1)N1CCCN(S(=O)(=O)N2CCCC2)CC1	2356156957	YDHWTWOXTSHOOS-UHFFFAOYSA-N	395.449	-1.126	0	50	GAAA	
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	245219544	PVTHJAPFENJVNC-SAZMFFSESA-N	379.366	-4.328	0	50	GAAA	
O=C([C@H]1CCc2ncnn2C1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1	1857740739	XNKOQWXRUVGKDT-AWEZNQCLSA-N	398.489	-1.048	0	50	GAAA	
CO[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2[C@H](C(=O)O)O[C@@H](C)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	35565015	XJKJWTWGDGIQRH-UIEUJBRTSA-N	382.318	-3.488	0	50	GAAA	
NC(=O)c1ncn(CC(=O)NCCc2nc3ncc(Br)cn3n2)n1	1875344384	IUOZPHGAQJHVLC-UHFFFAOYSA-N	394.193	-1.064	0	50	GAAA	
CNS(=O)(=O)CCNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)c2cccn2C)C1	1875247851	QVSIOPSYKPGIFY-OUCADQQQSA-N	386.474	-1.050	0	50	GAAA	
NC(=O)CO[C@H]1CCOC[C@H]1NC(=O)CN1CCN(c2ncccn2)CC1	222529401	PMZSMFRGYHOKRP-KGLIPLIRSA-N	378.433	-1.626	0	50	GAAA	
C/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO	13520082	VYRAJOITMBSQSE-MTQUCLQASA-N	381.389	-1.851	0	50	GAAA	in-vitro
CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1	13818943	LZPZPHGJDAGEJZ-AKAIJSEGSA-N	390.360	-2.435	0	50	GAAA	biogenic,fda
Cc1nn(C)cc1NC(=O)CN1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)O)C1	248038641	NPPQICKGZYXGQE-NHYWBVRUSA-N	385.446	-1.055	0	50	GAAA	
CC(CO)(CO)Cn1cnc2c(N3CCC[C@]4(C3)NC(=O)NC4=O)ncnc21	1875269189	LSFKXLJQAFIBNY-QGZVFWFLSA-N	389.416	-1.004	0	50	GAAA	
Cn1c(=O)c2cc(S(=O)(=O)N3C[C@H]4COC[C@@]4(CO)C3)ccc2n(C)c1=O	2356161400	UNPCZYVSNBYJTA-GTNSWQLSSA-N	395.437	-1.133	0	50	GAAA	
CCOP(=O)(OCC)c1ncoc1N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	238900235	IDGDOXODKGEKBE-FIQHERPVSA-N	398.349	-1.562	0	50	GAAA	
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	6032117	XBGJTRDIWPEIMG-DUMNYRKASA-N	390.385	-2.007	0	50	GAAA	biogenic,in-vitro
S=C(NCCN1CCOCC1)NNC(=S)NCCN1CCOCC1	19856896	RBYOUMVXUFYCNV-UHFFFAOYSA-N	376.552	-1.506	0	50	GAAA	
O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	101101046	NSJDMSBFUJXXCX-CKRXIKOQSA-N	396.404	-3.155	0	50	GAAA	biogenic
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2C[C@H]1[C@@H](C(=O)OC)C(=O)[C@@H]2C(=O)OC	247861110	WDJPGFUUMDSJGV-FKUYFSDWSA-N	384.337	-1.069	0	50	GAAA	
COC(=O)NCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21	77556200	YZVUKKWSMKENDD-MNOVXSKESA-N	376.435	-2.260	0	50	GAAA	
C[C@H]1CN(C(=O)CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)C[C@@H](C)O1	95382947	YSSLHOQTXYMQBF-BARDWOONSA-N	375.491	-1.602	0	50	GAAA	
CN1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CC1	169692033	HDCQGHNJHFUBMS-ZRPKBAQZSA-N	381.393	-2.935	0	50	GAAA	biogenic
NC(=O)CN1CCN(c2ncnc3c2ncn3C[C@H](O)[C@H]2CCCO2)CC1=O	888097747	OAOLSZYWHJDPDS-NWDGAFQWSA-N	389.416	-1.500	0	50	GAAA	
CN1C(=O)C[C@@H](C(=O)O)C12CCN(C(=O)c1cc(=O)n(C)c(=O)n1C)CC2	95388694	YKNWBJCVQDGCOA-JTQLQIEISA-N	378.385	-1.378	0	50	GAAA	
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	253617638	AMBQHHVBBHTQBF-PFGDIFRVSA-N	390.385	-2.151	0	50	GAAA	
CC(=O)NCc1cc2n(n1)CCN(S(=O)(=O)[C@@H]1CCS(=O)(=O)C1)C2	426578572	KCTGBUJYIIRMFE-CYBMUJFWSA-N	376.460	-1.148	0	50	GAAA	
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	1857524398	IBFYXTRXDNAPMM-OHZJWDJVSA-N	388.369	-2.229	0	50	GAAA	
CN1CCN(C(=O)c2cnc(N3CCOCC3)nc2)[C@H]2CS(=O)(=O)C[C@H]21	77287478	GWNUEMVOLDECMD-KGLIPLIRSA-N	381.458	-1.134	0	50	GAAA	
CCCn1ncc(C(=O)N2CC(CCO)(NC(=O)Cn3cnnn3)C2)c1C	1875324509	BFWAUSCSNWVVEM-UHFFFAOYSA-N	376.421	-1.019	0	50	GAAA	
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	3978792	AMBQHHVBBHTQBF-UOUCRYGSSA-N	390.385	-2.151	0	50	GAAA	biogenic,in-vitro
CS(=O)(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)CN2CSCC2=O)CCO1	262976236	SQEWOFUWLHYERV-JTQLQIEISA-N	395.459	-1.907	0	50	GAAA	
O=c1[nH]nc(CCNc2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)[nH]1	97773080	TVUAZZFWFMNASI-VHSXEESVSA-N	380.434	-1.882	0	50	GAAA	
CN1[C@H]2O[C@H]([C@@H]3O[C@H]4[C@@H](O3)N(C)S(=O)(=O)N4C)O[C@H]2N(C)S1(=O)=O	245236147	QEGUSJJJVJHYON-VNQPEFDQSA-N	386.408	-2.719	0	50	GAAA	
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	13545957	KFEUJDWYNGMDBV-RCBHQUQDSA-N	383.350	-5.253	0	50	GAAA	in-vivo
CC(=O)N1CCN(C(=O)CN2CCN(c3cnn(C)c3)S2(=O)=O)[C@H]2C[C@@H]21	2325878629	WNQQDTAPUKRNIA-KBPBESRZSA-N	382.446	-1.382	0	50	GAAA	
Cn1ccnc1C(=O)N[C@@H]1C[C@@H](C(=O)N2CC3(CNC(=O)N3)C2)CC[C@H]1O	2356146901	ZMHKHINTZVWRJK-QJPTWQEYSA-N	376.417	-1.427	0	50	GAAA	
Cc1nonc1C(=O)NCC(=O)N[C@@H]1COC[C@H]1CS(=O)(=O)N(C)C	1704325204	JQMYQSNXYUZDNF-VHSXEESVSA-N	375.407	-1.870	0	50	GAAA	
O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]4C(=O)N(c5nnn[nH]5)C(=O)[C@@H]43)[C@H]2C(=O)N1c1nn[nH]n1	4006841	LVALNQVJUBZYLU-PPOMMRCSSA-N	382.300	-2.560	0	50	GAAA	
COc1ccc(CCNC(=O)Cn2c(=O)n(C)c(=O)n(C)c2=O)cc1OC	1432531	FSJJAFBLSOQFPC-UHFFFAOYSA-N	378.385	-1.378	0	50	GAAA	
CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCN[C@@H](C(=O)O)C2)cc1	71416269	FRHUCILITUBEEV-GFCCVEGCSA-N	392.459	-1.048	0	50	GAAA	
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N[C@H]1CO[C@@H]2[C@@H](O)CO[C@H]12	2100537796	WOYNZZSDMNJQKA-UOVKNHIHSA-N	382.394	-1.136	0	50	GAAA	
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	253623386	JNNGEAWILNVFFD-GKRBGOOXSA-N	376.358	-2.239	0	50	GAAA	biogenic,in-vitro
CCN(C(=O)CN1CCNC(=O)[C@H]1CC(=O)OC)[C@H]1CCS(=O)(=O)C1	248237086	DZWIBDPGZSJIAB-NWDGAFQWSA-N	375.447	-1.615	0	50	GAAA	
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	1857524397	IBFYXTRXDNAPMM-GUSCWBJKSA-N	388.369	-2.229	0	50	GAAA	
Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCNC[C@@H]1C(=O)N1CCOCC1	72131976	HPQCXVKCOLTFAO-OAHLLOKOSA-N	377.445	-1.021	0	50	GAAA	
Cc1ccc2cc1OCCNC(=O)CNCCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857711052	YRZCMKPLBDSLIT-WBMJQRKESA-N	378.429	-1.311	0	50	GAAA	
Cn1c(=O)c2cc(S(=O)(=O)N3CCC(O)(CO)CC3)ccc2n(C)c1=O	67850935	BULBCZVCLYBPJA-UHFFFAOYSA-N	383.426	-1.255	0	50	GAAA	
COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H]1CNC(=O)N1)CC2	91713113	BLTVMWFZZCAAAY-LBPRGKRZSA-N	376.417	-1.060	0	50	GAAA	
COCC(=O)N1CCN(Cc2cc(=O)n3ncnc3[nH]2)[C@H]2CS(=O)(=O)C[C@H]21	102362445	LTCGDVBHVOHDQX-NWDGAFQWSA-N	396.429	-2.126	0	50	GAAA	
O=C(Cn1cnnn1)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21	77456858	RMWXDAPSUWFLOY-KGLIPLIRSA-N	377.430	-1.422	0	50	GAAA	
COCC(=O)N1CCN(CC(=O)Nc2cnn(C)c2)[C@H]2CS(=O)(=O)C[C@H]21	97773034	LSXDWHSSLNNXNW-QWHCGFSZSA-N	385.446	-1.685	0	50	GAAA	
CCn1ccc(C(=O)N[C@H]2C[C@H](C(=O)N3CCN(CCO)CC3)C[C@@H]2O)n1	1875243488	IYFNOXWJKWQHEH-BPUTZDHNSA-N	379.461	-1.091	0	50	GAAA	
CN1CCNC(=O)C[C@@H]2CNC[C@@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O	1615693128	JTHCPBMUIGQOMS-DOMZBBRYSA-N	385.428	-1.160	0	50	GAAA	
CO[C@@H]1CC[C@H](C(=O)N2CCS(=O)(=O)CC2)C[C@H]1NC(=O)c1cnn[nH]1	2356154677	FWPYUUMXUGKTBQ-DMDPSCGWSA-N	385.446	-1.025	0	50	GAAA	
Nc1nnc(SCC(=O)N2CCCN(C(=O)Cn3cnnn3)CC2)s1	1772704625	DACYDXWEBAKNDP-UHFFFAOYSA-N	383.463	-1.040	0	50	GAAA	
Cc1cc(=O)cc(C(=O)N2CCN(C(=O)CN(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)o1	82114470	QMEWHCHHSXCYSY-KGLIPLIRSA-N	397.453	-1.040	0	50	GAAA	
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	242548432	LLFCSUYBSLLXPO-GCLULJIHSA-N	381.381	-1.112	0	50	GAAA	
CNC(=O)CN1C[C@@H]2COC[C@]2(C(=O)NCc2nnnn2-c2ccccc2)C1	1857694989	OJIRZGHKIBMGQB-FZKQIMNGSA-N	385.428	-1.027	0	50	GAAA	
CN1[C@H]2O[C@H]3O[C@H]4[C@@H](O[C@H]3O[C@@H]2N(C)S1(=O)=O)N(C)S(=O)(=O)N4C	239432941	WYGDRTHBFXGXAZ-JFFSLAIJSA-N	386.408	-2.719	0	50	GAAA	
N[C@@H]1CS(=O)(=O)[C@H]2CN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C[C@@H]12	1857713609	SDKSOKMKWFNZGZ-CWSCBRNRSA-N	387.439	-1.238	0	50	GAAA	
CN1[C@H]2OC3O[C@H]4[C@@H](OC3O[C@H]2N(C)S1(=O)=O)N(C)S(=O)(=O)N4C	239432943	WYGDRTHBFXGXAZ-QGPWORDESA-N	386.408	-2.719	0	50	GAAA	
CN1CCN(c2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC1	239309005	HDCQGHNJHFUBMS-ISCDUZKHSA-N	381.393	-2.523	0	50	GAAA	biogenic
Cn1ncnc1CCNc1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1	1073338003	NYNWLWRAMDJZOO-NEPJUHHUSA-N	378.462	-1.165	0	50	GAAA	
CN(C)C(=O)C[C@H]1CN2C[C@H](NC(=O)c3cc(-n4cnnn4)n[nH]3)C[C@H]2CO1	1857710096	HHVJLGTXRHPLNM-WOPDTQHZSA-N	389.420	-1.565	0	50	GAAA	
CN(C)CCN1CC2(CCN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)CC2)OC1=O	77427839	IVPRRWJVHDPXRP-UHFFFAOYSA-N	379.417	-1.019	0	50	GAAA	
CS(=O)(=O)N1CCO[C@@H](CNC(=O)Cc2ccc(-n3cnnn3)cc2)C1	97772674	UCMSSUWZHTUTDH-AWEZNQCLSA-N	380.430	-1.019	0	50	GAAA	
Cn1c(=O)c2cc(S(=O)(=O)N3[C@H]4CC[C@H]3C(=O)NC4)cnc2n(C)c1=O	2325819119	SOUPRPSMCNAESS-KWQFWETISA-N	379.398	-1.716	0	50	GAAA	
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cnc(N3CCOCC3)nc2)C[C@H]1O	1529133078	ABHKWOPSTCLOMO-UONOGXRCSA-N	399.473	-1.363	0	50	GAAA	
COC(=O)C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	12379846	JBEJFKUHVMAFRY-RSXIPKFTSA-N	388.304	-1.000	0	50	GAAA	
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccccc2)(C(=O)O)C[C@H]1O	5273675	FLOVUNWVDMMYKY-SDMOBSHPSA-N	385.369	-1.785	0	50	GAAA	
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2nn(C)c3c2CC(=O)CC3)C[C@@H]1O	1529152783	XUKKGVXPSCIOIG-HZMBPMFUSA-N	384.458	-1.198	0	50	GAAA	
CCOCC(=O)N1C[C@@H]2CN(C(=O)CCCS(N)(=O)=O)C[C@@]2(CO)C1	1772813712	PPOUTFCWFGJXPM-WFASDCNBSA-N	377.463	-1.629	0	50	GAAA	
C[C@H](CNC(=O)[C@@H]1CC[C@H](Cn2cnc3c(N)ncnc32)O1)S(N)(=O)=O	1857533146	ACKLSRIYQUZCPM-BBBLOLIVSA-N	383.434	-1.251	0	50	GAAA	
C[C@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	3870222	VDYDCVUWILIYQF-FXQIFTODSA-N	379.391	-2.495	0	50	GAAA	biogenic,in-vitro
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	253613936	USJPBCYUZSGJII-ZUQAIFENSA-N	397.377	-4.599	0	50	GAAA	
Cn1c(C(=O)N2CCC([C@@H](O)CN3CCOCC3)CC2)cc(=O)n(C)c1=O	1857733453	LJOINLGAZMPMOI-HNNXBMFYSA-N	380.445	-1.371	0	50	GAAA	
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	242548433	LLFCSUYBSLLXPO-HXFFDIRSSA-N	381.381	-1.112	0	50	GAAA	
O=C(O[C@H]1[C@H](O)[C@H](O)[C@@H](OC(=O)c2cccnc2)[C@H](O)[C@H]1O)c1cccnc1	252427593	NCZNDBZLAYJFKO-FWXGHANASA-N	390.348	-1.315	0	50	GAAA	
C1CN2CCN1CN1CCN(CC1)CN1CCN(CC1)CN1CCN(CC1)C2	43157595	PIERQWFELIIRRN-UHFFFAOYSA-N	392.596	-1.700	0	50	GAAA	
CN(C)C(=O)CN1CCN(S(=O)(=O)CC[C@@H]2CCS(=O)(=O)C2)CC1	1857690556	NEGOMSRADVGBIS-ZDUSSCGKSA-N	381.520	-1.153	0	50	GAAA	
CC(C)[C@@H]1CN2C[C@H](NS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)C[C@H]2CO1	1857710783	PJVJAUHHPRTGAF-AGIUHOORSA-N	386.474	-1.140	0	50	GAAA	
CN(C)CC(=O)N1CCN(CC(=O)N2CCCCC2)[C@H]2CS(=O)(=O)C[C@H]21	82106884	ISFOQKDBDAHFHG-LSDHHAIUSA-N	386.518	-1.130	0	50	GAAA	
CC(=O)N1CCN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CC1	216481452	QGPRIOMWYWGVQX-KGLIPLIRSA-N	380.474	-1.280	0	50	GAAA	
Cc1cc2[nH]cc(C(=O)N[C@@H]3COC[C@H]3CS(=O)(=O)N(C)C)c(=O)n2n1	1704337646	CFPRWSNIKBIMOJ-CMPLNLGQSA-N	383.430	-1.033	0	50	GAAA	
O=C(CN1C[C@@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CO)C1)N1CCOCC1	1772818881	MUZZGCMVQOJEOE-PBHICJAKSA-N	393.448	-2.325	0	50	GAAA	
C[C@@H]1CN(C(=O)CN(Cc2cn(C)c(=O)n(C)c2=O)[C@@H]2CCNC2)C[C@@H](C)O1	328603936	HNSGSYZZRKZEHE-IIAWOOMASA-N	393.488	-1.116	0	50	GAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O	12501055	ZJUKTBDSGOFHSH-HSOHWKKZSA-N	384.418	-1.437	0	50	GAAA	biogenic
Cn1ncnc1CCNc1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1	97797715	NYNWLWRAMDJZOO-NWDGAFQWSA-N	378.462	-1.165	0	50	GAAA	
Cc1nnc(SCC(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)o1	95354866	NOPMCPBDOCQBNL-MNOVXSKESA-N	376.460	-1.228	0	50	GAAA	
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	1500993212	HMQPEDMEOBLSQB-UTFMKMDASA-N	383.350	-5.253	0	50	GAAA	
CN(CCO)CC(=O)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21	72476690	LUOKAHZSXNTYIY-CVEARBPZSA-N	382.486	-1.185	0	50	GAAA	
Cn1cnc(S(=O)(=O)N2CCN(c3ncccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1	95502846	PBWXLLXWWAQZNQ-NEPJUHHUSA-N	398.470	-1.113	0	50	GAAA	
COCC(=O)N1CCN(Cc2nc3ncccn3n2)[C@@H]2CS(=O)(=O)C[C@@H]21	1073336482	WYZMJBZRQMTBSN-NEPJUHHUSA-N	380.430	-1.420	0	50	GAAA	
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	3882101	IBFYXTRXDNAPMM-BVTMAQQCSA-N	388.369	-2.229	0	50	GAAA	biogenic,in-vitro
CN(C[C@H](O)COC(CN1CCOCC1)CN1CCOCC1)S(=O)(=O)O	22205865	QMLNZBDTBAHOJN-AWEZNQCLSA-N	397.494	-1.869	0	50	GAAA	
Cc1cc(C)n(CC(=O)N[C@H]2C[C@H](C(=O)N3CCOCC3)C[C@@H]2O)c(=O)n1	2100547371	HWUILDSVVOIAMA-KKUMJFAQSA-N	378.429	-1.025	0	50	GAAA	
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	6031801	JNNGEAWILNVFFD-OZFVSFPVSA-N	376.358	-2.239	0	50	GAAA	biogenic,in-vitro
Cc1ncc(S(C)(=O)=O)c(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1	1857715934	OLYXBKHJFHYTGO-WDEREUQCSA-N	378.476	-1.123	0	50	GAAA	
Cn1c(=O)c2cc(S(=O)(=O)N3CCOC[C@H](C(=O)O)C3)ccc2n(C)c1=O	1800413059	AHXPBIJKEOSIRH-SNVBAGLBSA-N	397.409	-1.041	0	50	GAAA	
CN1C=N[C@H]2[C@H]1C(=O)N(CCn1c(=O)c3c(ncn3C)n(C)c1=O)C(=O)N2C	19727760	ZQYJZIQYJJRSMA-GXSJLCMTSA-N	388.388	-2.004	0	50	GAAA	
Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCN2CCOCC2)n(C)c1=O	20332534	FMNIBPJRQMTRRS-UHFFFAOYSA-N	392.460	-1.402	0	50	GAAA	
CN1CCN([C@H]2CCN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)C[C@H]2CCCO)CC1	95503189	UFZPWEAFWRNCCE-ZBFHGGJFSA-N	393.488	-1.157	0	50	GAAA	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O	1532516	ZJUKTBDSGOFHSH-XQUTYLFXSA-N	384.418	-1.437	0	50	GAAA	in-vitro
C[C@H]1CN(Cc2nnnn2CC(=O)N2CC(N3CCOCC3)C2)C[C@@H](C)O1	95498787	WOXPBXZXOLZSCC-OKILXGFUSA-N	379.465	-1.175	0	50	GAAA	
C[C@H]1CN(C(=O)CN(Cc2cn(C)c(=O)n(C)c2=O)[C@@H]2CCNC2)C[C@@H](C)O1	328603937	HNSGSYZZRKZEHE-IJEWVQPXSA-N	393.488	-1.116	0	50	GAAA	
CSCC(=O)N1C[C@@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@@]2(CN(C)C)C1	1772711988	JARNPUAIQGHESR-SJCJKPOMSA-N	397.501	-1.250	0	50	GAAA	
Cc1ncc(C(=O)N2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c(=O)[nH]1	72481268	ASFYJAJDMQYBBW-OLZOCXBDSA-N	380.426	-1.062	0	50	GAAA	
Cn1nccc1N1CCC[C@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1=O	328610392	HPYXZHOPWBWSLQ-JTQLQIEISA-N	396.429	-1.709	0	50	GAAA	
COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@H]1CNC(=O)N1)CC2	91713114	BLTVMWFZZCAAAY-GFCCVEGCSA-N	376.417	-1.060	0	50	GAAA	
NC(=O)c1noc(CN2CCN(c3ncccn3)[C@H]3CS(=O)(=O)C[C@H]32)n1	1565528228	IKURFIOWZIXHJL-ZJUUUORDSA-N	379.402	-1.554	0	50	GAAA	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O	45789233	ZJUKTBDSGOFHSH-NVKGOPFYSA-N	384.418	-1.437	0	50	GAAA	in-vitro
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	253613934	USJPBCYUZSGJII-QXZQVSQWSA-N	397.377	-4.599	0	50	GAAA	
CN1[C@@H]2OC3O[C@@H]4[C@@H](OC3O[C@H]2N(C)S1(=O)=O)N(C)S(=O)(=O)N4C	239432942	WYGDRTHBFXGXAZ-OUUZFZCISA-N	386.408	-2.719	0	50	GAAA	
COCC(=O)N1C[C@H]2[C@H](NC(=O)CCCn3cncn3)CS(=O)(=O)[C@H]2C1	1857685521	LTELFHUFLTUIQK-XQQFMLRXSA-N	385.446	-1.555	0	50	GAAA	
CN(C)C(=O)c1ccc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)nn1	1857677005	VDMZCMWXPJVQOZ-UHFFFAOYSA-N	384.462	-1.123	0	50	GAAA	
CO[C@@H]1CS(=O)(=O)[C@H]2CN(S(=O)(=O)c3cn(C)c(=O)nc3O)C[C@@H]12	1464092569	LSKBWEUWBFIPMT-YIZRAAEISA-N	379.416	-2.082	0	50	GAAA	
NC(=O)[C@@H]1CN(C(=O)C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)CCO1	2325819968	WSYGSYFEDNDQHO-AWEZNQCLSA-N	392.387	-1.177	0	50	GAAA	
COCCN1CCN(C(=O)Cn2c(C)cc(C)nc2=O)[C@H]2CS(=O)(=O)C[C@H]21	95510981	KNSBSMUMIPSTMS-CABCVRRESA-N	398.485	-1.184	0	50	GAAA	
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(CO)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95559088	LTXNSYGCFNCQRW-DKCIEBLWSA-N	376.358	-3.222	0	50	GAAA	biogenic,in-vitro
CN1[C@H]2O[C@H]3O[C@@H]4[C@@H](O[C@H]3O[C@H]2N(C)S1(=O)=O)N(C)S(=O)(=O)N4C	239432940	WYGDRTHBFXGXAZ-DHRMIASJSA-N	386.408	-2.719	0	50	GAAA	
CC(=O)N[C@@H]1[C@H]2CCN(C(=O)CN3CCN(c4cnn(C)c4)S3(=O)=O)[C@H]21	2325878735	ZXYNULLJUIQPJO-BPLDGKMQSA-N	382.446	-1.478	0	50	GAAA	
CN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)NC(CO)(CO)CO)CO2	71750040	RYMVGWIHXHLHHW-CYBMUJFWSA-N	381.429	-1.192	0	50	GAAA	
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	253617641	AMBQHHVBBHTQBF-SESPWBGXSA-N	390.385	-2.151	0	50	GAAA	
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	253613933	USJPBCYUZSGJII-FLLDEYGJSA-N	397.377	-4.599	0	50	GAAA	
COCC(=O)N1CCN(CC(=O)Nc2ccn(C)n2)[C@@H]2CS(=O)(=O)C[C@@H]21	1565512821	RABRMFFYAQWPHL-NEPJUHHUSA-N	385.446	-1.685	0	50	GAAA	
O=C([C@H]1CCc2ncnn2C1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	1857734629	XJOUQZHLPJHPRK-ZDUSSCGKSA-N	384.462	-1.438	0	50	GAAA	
N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)NCC(=O)NCC(=O)O	4546689	QAYUGHWUEAJNPD-LBPRGKRZSA-N	392.416	-1.635	0	50	GAAA	
N=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(O)n1	8216241	FTDHDKPUHBLBTL-SHYZEUOFSA-N	387.178	-1.057	0	50	GAAA	endogenous,in-man
CC(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)c2N)[C@H](OC(C)=O)[C@H]1OC(C)=O	101358719	ZGVQACKXOOWCLS-BTABJRDXSA-N	384.345	-1.112	0	50	GAAA	
COCCn1nnc([C@H]2CN(C(=O)c3cc(=O)n(C)c(=O)n3C)CCO2)n1	1857710262	OCVMCGPWVJZOMN-LLVKDONJSA-N	379.377	-2.069	0	50	GAAA	
O=C(OC1[C@@H](O)[C@@H](O)C(OC(=O)c2cccnc2)[C@H](O)[C@@H]1O)c1cccnc1	16030210	NCZNDBZLAYJFKO-DJWVEFBQSA-N	390.348	-1.315	0	50	GAAA	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]2C(CO)=CC[C@H]12	238785795	IBFYXTRXDNAPMM-FZEIBHLUSA-N	388.369	-2.229	0	50	GAAA	
CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCN(C(=O)CN3CCCC3)CC2)C1=O	2325713843	QBTOLAKSJAGAAM-GOSISDBHSA-N	394.476	-1.022	0	50	GAAA	
CN(C)CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)CC1=O	65489132	WYGBNPVAGLSVGR-ZDUSSCGKSA-N	375.495	-1.653	0	50	GAAA	
COCC(=O)N1CCN(CC(=O)Nc2cnn(C)c2)[C@@H]2CS(=O)(=O)C[C@@H]21	1565529180	LSXDWHSSLNNXNW-OLZOCXBDSA-N	385.446	-1.685	0	50	GAAA	
Cn1cncc1CN(CCO)C(=O)[C@H]1[C@@H]2CC[C@@]3(CN(CCN)C(=O)[C@@H]13)O2	1704313661	MBWNQKIBBXZPPG-AFIMGQEJSA-N	377.445	-1.294	0	50	GAAA	
CC(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)c2N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	22048980	ZGVQACKXOOWCLS-NFOTXUCKSA-N	384.345	-1.112	0	50	GAAA	biogenic
COC(=O)[C@H]1[C@H]2C(=O)[C@H]3[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]3C(=O)[C@@H]2[C@H]1C(=O)OC	5813222	ABROGWXICUPYEM-ZXEOIRBCSA-N	396.348	-1.213	0	50	GAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O	4228232	ZJUKTBDSGOFHSH-WFMPWKQPSA-N	384.418	-1.437	0	50	GAAA	endogenous,world
CC[C@@H]1OCC[C@H]1C(=O)N1CCN(C(=O)CNS(C)(=O)=O)C[C@H](O)C1	2325878696	YQISVDBQEZYLCL-XQQFMLRXSA-N	377.463	-1.618	0	50	GAAA	
NC(=O)c1nc(CN2CCN(c3ncccn3)[C@H]3CS(=O)(=O)C[C@H]32)no1	1565526508	JFZDXOHPKQDRLC-ZJUUUORDSA-N	379.402	-1.554	0	50	GAAA	
CN(C)C(=O)NCC(=O)N[C@@H]1C[C@@H](C(=O)NCCc2ncc[nH]2)CC[C@H]1O	2100556465	AMHHUOJMIIQZSY-YNEHKIRRSA-N	380.449	-1.015	0	50	GAAA	
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	253527839	IBFYXTRXDNAPMM-QGCDZIMUSA-N	388.369	-2.229	0	50	GAAA	
C[C@H](CCN1CCN(S(C)(=O)=O)CC1)N1CCN(S(C)(=O)=O)CC1	408385131	IPINIPHAQCBPMD-CQSZACIVSA-N	382.552	-1.081	0	50	GAAA	
Cn1ccnc1C(=O)N[C@@H]1C[C@H](C(=O)NC2CCS(=O)(=O)CC2)C[C@H]1O	2100483022	MUNVTUGNESLTGK-CYZMBNFOSA-N	384.458	-1.017	0	50	GAAA	
COC(=O)c1c(S(=O)(=O)NCCN2CCCS2(=O)=O)c(C)nn1C	2325820202	GBXHHOMCCVHEAB-UHFFFAOYSA-N	380.448	-1.171	0	50	GAAA	
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	13827716	IBFYXTRXDNAPMM-GAENFNLHSA-N	388.369	-2.229	0	50	GAAA	in-vitro
Cc1cn(CC(=O)N2CCCN(C(=O)CN3CCOC3=O)CC2)c(=O)nc1O	1529090499	JBCVCVNEMTUSSX-UHFFFAOYSA-N	393.400	-1.230	0	50	GAAA	
O=C(N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)N1CCCC1)c1cscn1	1775980037	RKPURXHBQOMSQS-GHMZBOCLSA-N	394.500	-1.031	0	50	GAAA	
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	13537961	PAOSLUFSNSSXRZ-YYAHPEQVSA-N	384.334	-4.825	0	50	GAAA	in-vitro
Cn1cc([C@]2(CNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CCCO2)cn1	1875345993	PABAXGYEGLGESG-OAHLLOKOSA-N	383.430	-1.198	0	50	GAAA	
OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1	4783486	XGXKWMBOZAECME-UHFFFAOYSA-N	390.441	-3.755	0	50	GAAA	
COCc1noc(CNC(=O)[C@@H]2C[C@@H](O)[C@H](NC(=O)CN3CCOCC3)C2)n1	2100542851	JBRPXZLSYUUHQE-YNEHKIRRSA-N	397.432	-1.580	0	50	GAAA	
Cn1cnnc1SCC(=O)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21	95363060	JRPQPSAYDUUDNJ-MNOVXSKESA-N	375.476	-1.791	0	50	GAAA	
Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5163085	MGEBVSZZNFOIRB-UUOKFMHZSA-N	393.141	-1.375	0	50	GAAA	in-vitro
COC(=O)[C@H]1[C@H]2C(=O)[C@@H]3[C@H](C(=O)[C@H]2[C@H]1C(=O)OC)[C@H](C(=O)OC)[C@@H]3C(=O)OC	247806878	ABROGWXICUPYEM-UTYLILFRSA-N	396.348	-1.213	0	50	GAAA	
CNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CN(S(C)(=O)=O)CCO2)cc1	1506405191	IVMGYXWCAYVVEY-LBPRGKRZSA-N	391.471	-1.015	0	50	GAAA	
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	253623385	JNNGEAWILNVFFD-FOOURLSDSA-N	376.358	-2.239	0	50	GAAA	biogenic,in-vitro
NS(=O)(=O)c1ccc(NC(=O)C(=O)NCC2(S(N)(=O)=O)CCC2)cc1	1875321603	OECGNUPRFNKTDP-UHFFFAOYSA-N	390.443	-1.400	0	50	GAAA	
CN1C=N[C@@H]2[C@H]1C(=O)N(CCn1c(=O)c3c(ncn3C)n(C)c1=O)C(=O)N2C	19727758	ZQYJZIQYJJRSMA-ONGXEEELSA-N	388.388	-2.004	0	50	GAAA	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3c(C(=O)O)cnn3C)CC2)cn1	20602674	QCYHSLVRNBFGKD-UHFFFAOYSA-N	382.402	-1.002	0	50	GAAA	
COCC(=O)N1CC[C@H](NC(=O)c2cc(-n3cnnn3)ccc2O)[C@@H](O)C1	1565516908	DCMQBECJVWSIFE-JSGCOSHPSA-N	376.373	-1.294	0	50	GAAA	
COc1cccc(S(=O)(=O)CCN(CCO)[C@H]2CS(=O)(=O)C[C@H]2O)c1	252477182	JSBHCQKTYFGYFX-LSDHHAIUSA-N	393.483	-1.079	0	50	GAAA	
CCc1noc(C)c1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)N(C)C	1772818233	APKDYVPWMJDKGZ-GHMZBOCLSA-N	394.475	-1.163	0	50	GAAA	
O=S(=O)(O)C[C@@H](O)COc1ccc(OC[C@H](O)CS(=O)(=O)O)cc1	25664527	ONIDOSJACJFBTP-UWVGGRQHSA-N	386.400	-1.058	0	50	GAAA	
CS[C@@H](C(=O)NCC1(O)CN(C(=O)Cn2ncc(O)nc2=O)C1)C(C)(C)C	1875345733	HMHDTDWAFHGCRO-LBPRGKRZSA-N	399.473	-1.189	0	50	GAAA	
COCC(=O)N1CCN(C(=O)c2ccn3cnnc3c2)[C@H]2CS(=O)(=O)C[C@H]21	97528870	LSGGHEHSGMSGII-OLZOCXBDSA-N	393.425	-1.174	0	50	GAAA	
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	1857524396	IBFYXTRXDNAPMM-FFDIVYBYSA-N	388.369	-2.229	0	50	GAAA	
CCNC(=O)[C@@H]1C[C@H](NC(=O)CN2C(=O)CNC2=O)CN1Cc1ncc[nH]1	96167006	ZJHYPMFGYUWLTJ-QWRGUYRKSA-N	377.405	-1.843	0	50	GAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O	33821013	ZJUKTBDSGOFHSH-GQJVVVIPSA-N	384.418	-1.437	0	50	GAAA	biogenic,in-vitro
OCCOCCN(CCO)c1ncnc2c1ncn2C1CC(CO)(CO)C1	888097661	MDOYRYVGBLCHSF-UHFFFAOYSA-N	381.433	-1.060	0	50	GAAA	
O=C(Cn1cnnn1)N1CCc2nc(C(=O)N3C[C@@H](O)[C@H](F)C3)cn2CC1	1875251633	PFVLGVZJFQHOFR-ZYHUDNBSSA-N	378.368	-1.891	0	50	GAAA	
Cc1c(C(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)cnc2ccnn12	95385040	QLJGMBHJFYMBJD-KGLIPLIRSA-N	379.442	-1.047	0	50	GAAA	
CC(C)C12CN3CC(C(C)C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C2=O	239432826	WOPHSSJTAPPKNL-WRGRCVMGSA-N	386.489	-1.753	0	50	GAAA	biogenic
CC(C)[C@@H]1CN2C[C@@H](NS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)C[C@H]2CO1	1857731809	PJVJAUHHPRTGAF-AVGNSLFASA-N	386.474	-1.140	0	50	GAAA	
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)N3CCOCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1	71766855	AJFNOZWHVDTKIH-HJQYOEGKSA-N	393.289	-2.395	0	50	GAAA	in-vitro
CCN1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@H]1c1ncc[nH]1	328618364	DRFYOKIULMDHNQ-LLVKDONJSA-N	382.446	-1.125	0	50	GAAA	
O=C(CCn1cnnc1)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21	77440211	XOXXHEMYICSHNJ-QWHCGFSZSA-N	377.430	-1.027	0	50	GAAA	
O=C(N[C@@H]1C[C@H](C(=O)N2CCS(=O)(=O)CC2)C[C@H]1O)c1ccnc(O)c1	2100545384	RUQVWFYUKSHCKO-YNEHKIRRSA-N	383.426	-1.087	0	50	GAAA	
C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O	3966198	HGHOBRRUMWJWCU-FXQIFTODSA-N	390.349	-3.157	0	50	GAAA	investigational
CN(C[C@@H](O)COC(CN1CCOCC1)CN1CCOCC1)S(=O)(=O)O	22205863	QMLNZBDTBAHOJN-CQSZACIVSA-N	397.494	-1.869	0	50	GAAA	
CNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CN(S(C)(=O)=O)CCO2)cc1	1506405174	IVMGYXWCAYVVEY-GFCCVEGCSA-N	391.471	-1.015	0	50	GAAA	
COCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1	92097437	LNBDXDLEGUZNTP-KGLIPLIRSA-N	382.461	-1.267	0	50	GAAA	
NC(=O)c1noc(CN2CCN(C(=O)C3CCC3)[C@H]3CS(=O)(=O)C[C@H]32)n1	1565513151	JFRGADDIYFAAPT-MNOVXSKESA-N	383.430	-1.222	0	50	GAAA	
CC1(C)C[C@@H](NC(=O)C2(C(N)=O)CC2)CN(C(=O)Cn2ccc(O)nc2=O)C1	1875345790	JCZYBGLTPBQYRZ-LLVKDONJSA-N	391.428	-1.042	0	50	GAAA	
CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cnc(N3CCOCC3)nc2)C[C@@H]1O	1616073485	ABHKWOPSTCLOMO-KGLIPLIRSA-N	399.473	-1.363	0	50	GAAA	
O=C(N[C@@H]1CN(C(=O)COC2CC=CC2)C[C@H]1O)c1nnn2c1C(=O)NCC2	2325839140	KFPBCMSXRFQAEZ-VXGBXAGGSA-N	390.400	-1.942	0	50	GAAA	
NC(=O)CN1CCN(c2ncnc3c2ncn3C[C@@H](O)[C@@H]2CCCO2)CC1=O	888097746	OAOLSZYWHJDPDS-NEPJUHHUSA-N	389.416	-1.500	0	50	GAAA	
O=C([C@@H]1CCc2ncnn2C1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1	1857740740	XNKOQWXRUVGKDT-CQSZACIVSA-N	398.489	-1.048	0	50	GAAA	
C[C@H](NS(C)(=O)=O)C(=O)N[C@H](C)CN(C)C(=O)CS(=O)(=O)N(C)C	1875322315	PDSQNCCATIKOGO-ZJUUUORDSA-N	386.496	-2.221	0	50	GAAA	
Cc1nncn1CCN1C[C@H]2CN(C(=O)CN3CCOCC3)C[C@@]2(CO)C1	1772808374	OMTVCLSQFNTZPP-FUHWJXTLSA-N	378.477	-1.329	0	50	GAAA	
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	4098344	HPWWQPXTUDMRBI-NJPMDSMTSA-N	390.341	-3.347	0	50	GAAA	biogenic,in-vitro
O=C(CCn1cnnn1)N1CC[C@@]2(C1)CN(C(=O)c1cncc(=O)[nH]1)CCO2	1857683417	GBRSDWSHKJKSMP-MRXNPFEDSA-N	388.388	-1.710	0	50	GAAA	
C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO	12956064	VYRAJOITMBSQSE-HNVSNYHQSA-N	381.389	-1.851	0	50	GAAA	in-vitro
CN=c1ncc(C(=O)N[C@@H]2C[C@H](C(=O)NCCc3cnn(C)c3)C[C@H]2O)c[nH]1	2100545091	PPQKWWJEPQMWSG-NWANDNLSSA-N	387.444	-1.098	0	50	GAAA	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(N)(=O)=O)cc2)n(C)c1=O	6079758	TYMMYRXZAZTECB-UHFFFAOYSA-N	392.397	-1.280	0	50	GAAA	biogenic
Cc1nsnc1C(=O)N1C[C@@H]2CN(C(=O)CCn3cnnn3)C[C@]2(CO)C1	1772708020	BLTNVDYMSOTOFW-XHDPSFHLSA-N	392.445	-1.184	0	50	GAAA	
CC(=O)N1CCN(c2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)CC1	77456592	QGPRIOMWYWGVQX-UONOGXRCSA-N	380.474	-1.280	0	50	GAAA	
Nc1n[nH]c(CCNc2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)n1	1073372472	PSWKOFBDTDUOBH-ZJUUUORDSA-N	379.450	-1.593	0	50	GAAA	
O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)Cn3cnnn3)C[C@@H]12)c1ccccc1	1857695002	OUCVRLBEDMWQDK-MJBXVCDLSA-N	390.425	-1.273	0	50	GAAA	
C[C@@H](CN(C)C(=O)CS(=O)(=O)N(C)C)NC(=O)[C@@H](C)NS(C)(=O)=O	1875322314	PDSQNCCATIKOGO-VHSXEESVSA-N	386.496	-2.221	0	50	GAAA	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)[C@H]1C[C@H](OC)CN1S(C)(=O)=O	408273875	GXPTYIRMZXAQFB-GRYCIOLGSA-N	383.492	-1.425	0	50	GAAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1nnn[nH]1)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(c3nnn[nH]3)C(=O)[C@@H]12	261361409	LVALNQVJUBZYLU-LXTFHKNLSA-N	382.300	-2.560	0	50	GAAA	
CSCC(=O)N1C[C@@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@]2(CN(C)C)C1	1772711991	JARNPUAIQGHESR-YVEFUNNKSA-N	397.501	-1.250	0	50	GAAA	
CC(CO)(CO)Cn1cnc2c(N3CCC[C@@]4(C3)NC(=O)NC4=O)ncnc21	1875269188	LSFKXLJQAFIBNY-KRWDZBQOSA-N	389.416	-1.004	0	50	GAAA	
C[C@@H](CO)n1cc([C@@H]2CN(C(=O)c3cn(CCO)c(=O)nc3O)CCO2)nn1	1875358230	NVFFEWBPMFRSIF-GWCFXTLKSA-N	394.388	-1.700	0	50	GAAA	
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	8829462	IBFYXTRXDNAPMM-DAPHITLVSA-N	388.369	-2.229	0	50	GAAA	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	247921882	HMQPEDMEOBLSQB-CRRXIBEYSA-N	383.350	-5.253	0	50	GAAA	
Cn1cnnc1CCNc1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1	97307854	HZVHTAACHHFDLU-NWDGAFQWSA-N	378.462	-1.165	0	50	GAAA	
O=[N+]([O-])Oc1ccc(N[C@@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)c(O[N+](=O)[O-])c1	229402727	QPLLWYSSAMZFCU-YBXAARCKSA-N	377.262	-1.961	0	50	GAAA	
COC(=O)[C@H]1[C@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]2[C@H]1C(=O)OC)[C@H](C(=O)OC)[C@@H]3C(=O)OC	230114683	ABROGWXICUPYEM-PXEZKRLASA-N	396.348	-1.213	0	50	GAAA	
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	1857787719	JNNGEAWILNVFFD-JQXQHFKSSA-N	376.358	-2.239	0	50	GAAA	
CC12CN3CC(c4ccccc4)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C2=O	245240806	TWMLWLLOSIGKEL-DAYSFENBSA-N	392.452	-2.093	0	50	GAAA	
Cc1nncn1CCN1C[C@@H]2CN(C(=O)CN3CCOCC3)C[C@@]2(CO)C1	1772808375	OMTVCLSQFNTZPP-SJLPKXTDSA-N	378.477	-1.329	0	50	GAAA	
COCCOCC(=O)N1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21	77425749	FGOUHALTJFCBLV-OLZOCXBDSA-N	377.463	-1.953	0	50	GAAA	
C[C@H](CCN1CCN2C(=O)C(=O)NC[C@@H]2C1)N1CCN2C(=O)C(=O)NC[C@@H]2C1	330298846	LWNLHADTMIQYIR-MGPQQGTHSA-N	392.460	-2.950	0	50	GAAA	
Cn1nnnc1SCC(=O)N1CCOC[C@H]1CC(=O)N1CCC(O)CC1	72462801	CPXLSJYZVSAJHG-LLVKDONJSA-N	384.462	-1.097	0	50	GAAA	
CCn1cc(CC(=O)NCC2(O)CCN(C(=O)[C@H](COC)OC)CC2)nn1	1775990229	FBRHGGDYSCVPDH-AWEZNQCLSA-N	383.449	-1.028	0	50	GAAA	
CN1CCn2nc(C(=O)N3C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C3)cc2C1=O	1857720469	VZXAZKKZIBNEKY-GXFFZTMASA-N	385.446	-1.707	0	50	GAAA	
COC(=O)C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	229167948	JBEJFKUHVMAFRY-HVTMNAMFSA-N	388.304	-1.000	0	50	GAAA	
CC(=O)NCCCC(=O)N[C@]1(C)CCOC2(CCN(C(=O)CN)CC2)[C@H]1O	1704304466	FECCGHBBVAMCIK-DLBZAZTESA-N	384.477	-1.121	0	50	GAAA	
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	253617640	AMBQHHVBBHTQBF-SCRQTLQRSA-N	390.385	-2.151	0	50	GAAA	
Cn1cc([C@@]2(CNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CCCO2)cn1	1875345992	PABAXGYEGLGESG-HNNXBMFYSA-N	383.430	-1.198	0	50	GAAA	
O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O	8215630	PQGCEDQWHSBAJP-TXICZTDVSA-N	390.067	-2.231	0	50	GAAA	endogenous,world
O=C(NCc1nnnn1-c1ccccc1)N1CCN[C@@H]2CS(=O)(=O)C[C@@H]21	1565529796	OMMUGUSTVWFLML-OLZOCXBDSA-N	377.430	-1.057	0	50	GAAA	
CN1CCC[C@@]2(C(=O)NCCCc3nn[nH]n3)CCN(S(C)(=O)=O)C[C@H]12	1857688755	ZHSNRFUEXZMXOO-SWLSCSKDSA-N	385.494	-1.006	0	50	GAAA	
O=C(O)CCN1CCN(C(=O)CN2CCOCC2)[C@H]2CS(=O)(=O)C[C@H]21	91320083	SHZXVKJGCDRVDQ-OLZOCXBDSA-N	375.447	-1.897	0	50	GAAA	
Cn1ncnc1CCNC(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)CN2CCCC2=O)C1	2100547027	AGJJYXOBEWLHOW-BFHYXJOUSA-N	392.460	-1.258	0	50	GAAA	
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	245219543	PVTHJAPFENJVNC-PRKWSNOFSA-N	379.366	-4.328	0	50	GAAA	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CNCCNC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	215968963	SEQUYHNFILCATB-SSMUZJHLSA-N	388.414	-6.963	0	50	GAAA	
CN(C)C(=O)CN1C[C@H]2[C@H](NC(=O)CCCn3cncn3)CS(=O)(=O)[C@H]2C1	1857685272	GIOMAUCFDAGYPQ-MJBXVCDLSA-N	398.489	-1.640	0	50	GAAA	
CN=c1[nH]c(C(=O)N[C@@H]2C[C@H](C(=O)NCCn3ccnn3)C[C@H]2O)cs1	2100556709	QAAUFFFFPUGWKX-HOSYDEDBSA-N	379.446	-1.116	0	50	GAAA	
Cc1nsnc1C(=O)N1C[C@@H]2CN(C(=O)CCn3cnnn3)C[C@@]2(CO)C1	1772708019	BLTNVDYMSOTOFW-NHYWBVRUSA-N	392.445	-1.184	0	50	GAAA	
CCOCC(=O)N1C[C@H]2CN(C(=O)CCCS(N)(=O)=O)C[C@]2(CO)C1	1772813710	PPOUTFCWFGJXPM-IUODEOHRSA-N	377.463	-1.629	0	50	GAAA	
O=C(O[C@H]1[C@@H](O)[C@H](O)[C@@H](OC(=O)c2cccnc2)[C@H](O)[C@@H]1O)c1cccnc1	252427594	NCZNDBZLAYJFKO-WGGGBPLMSA-N	390.348	-1.315	0	50	GAAA	
C[C@@H](CN(C)C(=O)CS(=O)(=O)N(C)C)NC(=O)[C@H](C)NS(C)(=O)=O	1875322313	PDSQNCCATIKOGO-UWVGGRQHSA-N	386.496	-2.221	0	50	GAAA	
COCCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2cc(=O)n(C)c(=O)n2C)C1	244715989	LGJIDINITPGCNM-PHIMTYICSA-N	392.416	-1.510	0	50	GAAA	
CO[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@H]2[C@H](C(=O)O)O[C@@H](C)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	35565016	XJKJWTWGDGIQRH-WMYRWBCZSA-N	382.318	-3.488	0	50	GAAA	
CCOCCn1c(CN2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C	22920647	ZWZLYAUOJKINPQ-UHFFFAOYSA-N	394.476	-1.420	0	50	GAAA	
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	257437830	HPWWQPXTUDMRBI-VGAJYDQOSA-N	390.341	-3.347	0	50	GAAA	endogenous,in-man
C[C@H]1[C@H](N)[C@@H](O)[C@H]2CN(Cc3cnc(=N)[nH]c3)C[C@@H]2[C@H]1C(=O)N1CCOCC1	2356146265	YTTIVMPGLRLGIF-BIDUZSLOSA-N	390.488	-1.250	0	50	GAAA	
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	100042889	PVTHJAPFENJVNC-MHRBZPPQSA-N	379.366	-4.328	0	50	GAAA	biogenic,in-vitro
O=C(N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)C1CC1)c1n[nH]c2c1CCC2	1775982447	LNYRUXSJSYMMEQ-VXGBXAGGSA-N	388.471	-1.124	0	50	GAAA	
NCCOCCOCCNCCN1CCN(CCOCCOCCN)CC1	1776006997	JCAVAOHGTZKRGA-UHFFFAOYSA-N	391.557	-1.823	0	50	GAAA	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CNCCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	101356848	SEQUYHNFILCATB-QLOYHPGWSA-N	388.414	-6.963	0	50	GAAA	
O=C(N[C@@H]1CS(=O)(=O)[C@H]2CN(CC(=O)N3CCOCC3)C[C@@H]12)c1ccoc1	1857682158	QSVRHSSLUKKZRL-ZNMIVQPWSA-N	397.453	-1.034	0	50	GAAA	
O=C(NCNC(=O)N[C@H]1C(=O)NC(=O)N1CO)N[C@H]1C(=O)NC(=O)N1CO	4245710	ZCTXEAQXZGPWFG-RFZPGFLSSA-N	388.297	-4.802	0	50	GAAA	biogenic,in-man
CCN1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@H]1c1ncc[nH]1	328618365	DRFYOKIULMDHNQ-NSHDSACASA-N	382.446	-1.125	0	50	GAAA	
CN(C(=O)CN1CC(=O)NC1=O)C1CC(NC(=O)[C@H]2CCN(C3CC3)C2=O)C1	2325878489	RHSBZFKVMMWKSM-KGPNIALWSA-N	391.428	-1.345	0	50	GAAA	
NS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCOC[C@@H]2OCCO)cc1	1565528159	BXYSUTTVGJARFW-STQMWFEESA-N	380.444	-1.221	0	50	GAAA	
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	253623384	JNNGEAWILNVFFD-DFDMOHFASA-N	376.358	-2.239	0	50	GAAA	biogenic,in-vitro
CN1C(=O)NCC12CN(C(=O)c1cn3c(n1)CCN(C(=O)c1cnn[nH]1)CC3)C2	1875245972	VHELDYJMLHWUKC-UHFFFAOYSA-N	399.415	-1.451	0	50	GAAA	
O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)C(=O)O)CC(=O)O	5908834	XNQSZVXFWBSAIZ-UHFFFAOYSA-N	379.322	-2.091	0	50	GAAA	
CN(C)CC(=O)N1CCN(CC(=O)N2CCCCC2)[C@@H]2CS(=O)(=O)C[C@@H]21	212466200	ISFOQKDBDAHFHG-CABCVRRESA-N	386.518	-1.130	0	50	GAAA	
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	245219545	PVTHJAPFENJVNC-XCWMFXGYSA-N	379.366	-4.328	0	50	GAAA	
CCN(C(=O)CN1CCNC(=O)[C@H]1CC(=O)OC)[C@@H]1CCS(=O)(=O)C1	226456439	DZWIBDPGZSJIAB-VXGBXAGGSA-N	375.447	-1.615	0	50	GAAA	
CN(C)C[C@@H]1OCCN(C(=O)c2cc(=O)n(C)c(=O)n2C)[C@H]1c1cnn(C)c1	1857721386	MJIUEKHOVSSQFO-HOCLYGCPSA-N	390.444	-1.039	0	50	GAAA	
Nc1nc2c(c(C(=O)N3CCN(CCO)[C@@H]4CS(=O)(=O)C[C@@H]43)n1)CCCC2	95387773	ONRVSWFJLNKUPP-KGLIPLIRSA-N	395.485	-1.147	0	50	GAAA	
O=C(Cn1ncnn1)N[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccccc3)C[C@@H]12	1857684425	NLIVUTSZWYMQHI-MJBXVCDLSA-N	390.425	-1.273	0	50	GAAA	
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	1857787720	JNNGEAWILNVFFD-MYNKGITDSA-N	376.358	-2.239	0	50	GAAA	
Cc1nc2c(c(=O)n1C)CN(C(=O)[C@]13COC[C@H]1CN(CC(=O)N(C)C)C3)C2	1857685266	GGPYFUPBHWJUOT-BFUOFWGJSA-N	389.456	-1.032	0	50	GAAA	
C[C@H](CCN1CCN2C(=O)C(=O)NC[C@@H]2C1)N1CCN2C(=O)C(=O)NC[C@H]2C1	330298845	LWNLHADTMIQYIR-MCIONIFRSA-N	392.460	-2.950	0	50	GAAA	
CS(=O)(=O)N1CCc2nc(C(=O)N[C@H]3CCS(=O)(=O)C3)cn2CC1	1940197201	YQFMMWFAPVFJGZ-JTQLQIEISA-N	376.460	-1.382	0	50	GAAA	
CN(C)C(=O)N1CCN(C(=O)Cn2ccccc2=O)[C@H]2CS(=O)(=O)C[C@H]21	77408468	UPFUFSJEGTUTSS-QWHCGFSZSA-N	382.442	-1.160	0	50	GAAA	
CSCC(=O)N1C[C@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@]2(CN(C)C)C1	1772711989	JARNPUAIQGHESR-SJKOYZFVSA-N	397.501	-1.250	0	50	GAAA	
O=C(CN1C[C@@H]2CN(C(=O)CCn3cnnn3)C[C@@]2(CO)C1)N1CCOCC1	1772818886	MUZZGCMVQOJEOE-RHSMWYFYSA-N	393.448	-2.325	0	50	GAAA	
Nc1nc(CCNc2nccc(N3CCN[C@H]4CS(=O)(=O)C[C@H]43)n2)n[nH]1	97413363	PSWKOFBDTDUOBH-VHSXEESVSA-N	379.450	-1.593	0	50	GAAA	
Cn1ccnc1[C@@]1(CNC(=O)c2ccc(-c3nn[nH]n3)cn2)NC(=O)NC1=O	1775985567	WCSUQOWZKRJBPH-OAHLLOKOSA-N	382.344	-1.540	0	50	GAAA	
C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O	146352197	HGHOBRRUMWJWCU-RNJXMRFFSA-N	390.349	-3.157	0	50	GAAA	
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	242548435	LLFCSUYBSLLXPO-VCYNTGIHSA-N	381.381	-1.112	0	50	GAAA	
Cc1cc2[nH]cc(C(=O)N[C@H]3COC[C@H]3CS(=O)(=O)N(C)C)c(=O)n2n1	1704330442	CFPRWSNIKBIMOJ-JQWIXIFHSA-N	383.430	-1.033	0	50	GAAA	
CN(C)C(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NC(CO)(CO)CO)CO2	71750039	RYMVGWIHXHLHHW-ZDUSSCGKSA-N	381.429	-1.192	0	50	GAAA	
CN(C)S(=O)(=O)NC[C@]1(O)CCCN(C(=O)CCn2cnnn2)CC1	72476451	SMZIVOXGQUITBP-ZDUSSCGKSA-N	375.455	-1.797	0	50	GAAA	
Cc1cc(C)n(CCC(=O)N2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)c(=O)n1	2100543175	NVMUMEJTZFWYLK-KBPBESRZSA-N	386.474	-1.039	0	50	GAAA	
CN1CCN(C(=O)c2ccc(-n3cnnn3)cc2O)[C@H]2CS(=O)(=O)C[C@H]21	72433798	ZHPXAHDMFGEHBH-OLZOCXBDSA-N	378.414	-1.079	0	50	GAAA	
CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cnc(N3CCOCC3)nc2)C[C@@H]1O	1529145878	PFJJCXFWMXXGDR-GJZGRUSLSA-N	385.490	-1.003	0	50	GAAA	
CN1C[C@H]2C[C@@H](N(C)S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)C[C@H]2CC1=O	2356157714	NRFOSTWOMONYML-TUAOUCFPSA-N	384.458	-1.039	0	50	GAAA	
CC[C@]1(C)NC(=O)N(NC(=O)CN2CCN(C(=O)CN3CCCC3)CC2)C1=O	2325713844	QBTOLAKSJAGAAM-SFHVURJKSA-N	394.476	-1.022	0	50	GAAA	
CCn1c(C2CCN(C(=O)Cc3c[nH]c(=O)n(C)c3=O)CC2)nn(C)c1=O	67934678	YZZLIJMAHGRTBG-UHFFFAOYSA-N	376.417	-1.063	0	50	GAAA	
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	242548434	LLFCSUYBSLLXPO-UYPQQMAGSA-N	381.381	-1.112	0	50	GAAA	
CCn1cc(CC(=O)NCC2(O)CCN(C(=O)[C@@H](COC)OC)CC2)nn1	1775990230	FBRHGGDYSCVPDH-CQSZACIVSA-N	383.449	-1.028	0	50	GAAA	
O=C(O)CNC(=O)CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2325894077	UTVIIUOAWNAVEP-SNVBAGLBSA-N	388.336	-1.300	0	50	GAAA	
CC(=O)N1CCC(N[C@@H]2CC[C@@H]2NC(=O)Cc2c[nH]c(=O)n(C)c2=O)CC1	72428479	BMKVQZNTOXGUAR-CABCVRRESA-N	377.445	-1.136	0	50	GAAA	
Cn1cc(S(=O)(=O)N2CCN3[C@@H](C4CC4)COC[C@H]3C2)c(=O)n(C)c1=O	1857711914	IJHCQQTWWZWLLJ-CHWSQXEVSA-N	384.458	-1.432	0	50	GAAA	
O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1)c1ccccc1	1625228	WZKJANWNNBJHRS-HNNUMXFLSA-N	387.352	-1.017	0	50	GAAA	in-vitro
C[C@@H](CNC(=O)[C@@H]1CC[C@H](Cn2cnc3c(N)ncnc32)O1)S(N)(=O)=O	1857533145	ACKLSRIYQUZCPM-AEJSXWLSSA-N	383.434	-1.251	0	50	GAAA	
CC(C)NC(=O)N1C[C@H]2[C@H](NC(=O)CN3CCOC3=O)CS(=O)(=O)[C@H]2C1	1857706976	DQANKZXZTLPFQO-TUAOUCFPSA-N	388.446	-1.230	0	50	GAAA	
CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@@H](n1cnc3c(O)nc(O)nc31)[C@H]2OC(C)=O	253529577	KIADEQNQSFCQGC-STDGDXHASA-N	394.296	-1.076	0	50	GAAA	
CC(=O)N1CCN(C(=O)CN2CCN(c3cnn(C)c3)S2(=O)=O)[C@H]2C[C@H]21	2325878630	WNQQDTAPUKRNIA-KGLIPLIRSA-N	382.446	-1.382	0	50	GAAA	
O=C(CCn1cnnc1)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21	216339259	XOXXHEMYICSHNJ-OLZOCXBDSA-N	377.430	-1.027	0	50	GAAA	
CCOP(=O)(OCC)c1ncoc1N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	238900236	IDGDOXODKGEKBE-USZNOCQGSA-N	398.349	-1.562	0	50	GAAA	
O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1)c1ccccc1	44699093	WZKJANWNNBJHRS-DFANHVJVSA-N	387.352	-1.017	0	50	GAAA	in-vitro
COc1cccc(S(=O)(=O)CCN(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	252477181	JSBHCQKTYFGYFX-HUUCEWRRSA-N	393.483	-1.079	0	50	GAAA	
Cn1nccc1N1CCC[C@@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1=O	328610393	HPYXZHOPWBWSLQ-SNVBAGLBSA-N	396.429	-1.709	0	50	GAAA	
CN(C)S(=O)(=O)C[C@@H]1CN(c2nc3c(c(O)nc(=O)n3C)n2C)C[C@H]1O	1704333674	CSSJARSWRWSBPM-DTWKUNHWSA-N	386.434	-1.939	0	50	GAAA	
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]2O)[C@H]1NC(C)=O	25724613	JPIHIQIYWZWIPU-NNPCJPQPSA-N	397.377	-4.599	0	50	GAAA	
CC(=O)N[C@@H](CSC(=O)[C@@]1([C@@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)C(=O)O	33650239	DAQAKHDKYAWHCG-AFGIITKNSA-N	376.431	-1.282	0	50	GAAA	in-vitro
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	253613935	USJPBCYUZSGJII-SCLNLKILSA-N	397.377	-4.599	0	50	GAAA	
O=C(CN1C[C@H]2CN(C(=O)CCn3cnnn3)C[C@@]2(CO)C1)N1CCOCC1	1772818888	MUZZGCMVQOJEOE-WMLDXEAASA-N	393.448	-2.325	0	50	GAAA	
CCn1ccnc1CN1C[C@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@@]2(CO)C1	1772804477	PPOCLPQMSGLBPO-SCLBCKFNSA-N	390.444	-1.293	0	50	GAAA	
CN(C)C(=O)N1CCN(C(=O)c2cccn(C)c2=O)[C@@H]2CS(=O)(=O)C[C@@H]21	222170487	NMESTXVGHUAEJU-OLZOCXBDSA-N	382.442	-1.010	0	50	GAAA	
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	19419017	QPCDCPDFJACHGM-UHFFFAOYSA-N	393.349	-2.685	0	50	GAAA	biogenic,fda
N=c1nc(N2CCC([C@H](O)CN3CCN(CCO)CC3)CC2)c2nc[nH]c2[nH]1	1857708423	TVAOCCYIKJDIDS-CQSZACIVSA-N	390.492	-1.047	0	50	GAAA	
CC1CCN(c2nc3c(O)nc(N)nc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)CC1	253597953	MLZAFEOJTFYGSN-JMLLCIOISA-N	380.405	-1.038	0	50	GAAA	
COCC(=O)N1CC[C@@H](NC(=O)c2cc(-n3cnnn3)ccc2O)[C@H](O)C1	299773544	DCMQBECJVWSIFE-TZMCWYRMSA-N	376.373	-1.294	0	50	GAAA	
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	4097368	HMQPEDMEOBLSQB-UFLFEMAHSA-N	383.350	-5.253	0	50	GAAA	in-vitro
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	13473522	XVTFTCNRRAQHEQ-KQYNXXCUSA-N	393.318	-1.141	0	50	GAAA	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	66331886	HLXRWTJXGMHOFN-WICRNQGZSA-N	388.369	-1.943	0	50	GAAA	biogenic
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	257437828	HPWWQPXTUDMRBI-SDYVWEAKSA-N	390.341	-3.347	0	50	GAAA	endogenous,in-man
C[C@@H]1CN(S(=O)(=O)N2CCOCC2)CCN1S(=O)(=O)N1CCOCC1	13152816	INUYHHZXZAEKOY-CYBMUJFWSA-N	398.507	-1.854	0	50	GAAA	
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	105151538	LWMWZNOCSCPBCH-QXCZDIPSSA-N	393.569	-1.204	0	50	GAAA	
CN1CCn2nc(C(=O)N[C@@H]3CC[C@H](C(=O)N(C)CCO)C[C@H]3O)cc2C1=O	1940196180	QBCZCDAQHXNHRD-YWPYICTPSA-N	393.444	-1.321	0	50	GAAA	
CN(C)S(=O)(=O)C[C@@H]1CN(c2cc(N3CCOCC3)nc(N)n2)C[C@H]1O	1529173645	OCRDCEWWILEACN-NWDGAFQWSA-N	386.478	-1.416	0	50	GAAA	
O=C(CCc1nnc(O)nc1O)N1CCC[C@@H]1Cn1cc(C2(O)COC2)nn1	1875358138	KUZHFZLRTPNIRO-SNVBAGLBSA-N	391.388	-1.284	0	50	GAAA	
O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)c1ccccc1	4293804	WZKJANWNNBJHRS-UBEDBUPSSA-N	387.352	-1.017	0	50	GAAA	in-vitro
CN1CCN(S(=O)(=O)N2CCO[C@]3(CCN(C(=O)c4cn[nH]c4)C3)C2)CC1	1857689964	QRFYSUGHHJMQMY-INIZCTEOSA-N	398.489	-1.181	0	50	GAAA	
CC(=O)N1CCN(C(=O)CN2CCN(c3cnn(C)c3)S2(=O)=O)[C@@H]2C[C@@H]21	2325878631	WNQQDTAPUKRNIA-UONOGXRCSA-N	382.446	-1.382	0	50	GAAA	
O=C(O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(CCC(=O)O)C(=O)[C@@H]12	241081895	YSBXBRVNFWEUCH-JAMHXJHLSA-N	390.348	-1.046	0	50	GAAA	
Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)n1	13435042	FTDHDKPUHBLBTL-HAFWLYHUSA-N	387.178	-1.300	0	50	GAAA	biogenic
CN(C)C(=O)N1CCN(C(=O)c2ccc(=O)n(C)n2)[C@H]2CS(=O)(=O)C[C@H]21	77471380	VGGLMZFOEQGEHQ-NWDGAFQWSA-N	383.430	-1.615	0	50	GAAA	
CCn1c([C@@H]2CCCN(C(=O)Cc3c[nH]c(=O)n(C)c3=O)C2)nn(C)c1=O	67756224	CMUFIZXAZPPGJP-LLVKDONJSA-N	376.417	-1.063	0	50	GAAA	
CC(=O)N1CCN(c2ncccc2CNC(=O)Cn2ccc(=O)[nH]c2=O)CC1	67783945	AFAOMTBCNAIVSD-UHFFFAOYSA-N	386.412	-1.084	0	50	GAAA	
N=c1nc(N2CCC([C@@H](O)CN3CCN(CCO)CC3)CC2)c2nc[nH]c2[nH]1	1857708422	TVAOCCYIKJDIDS-AWEZNQCLSA-N	390.492	-1.047	0	50	GAAA	
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	1857787718	JNNGEAWILNVFFD-FLIBATNWSA-N	376.358	-2.239	0	50	GAAA	
Cc1cc(=O)n(CC(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)nc1C	95384899	UNOQVXVYBYCTIS-KGLIPLIRSA-N	384.458	-1.838	0	50	GAAA	
CCn1ccnc1CN1C[C@@H]2CN(C(=O)CN3C(=O)CNC3=O)C[C@]2(CO)C1	1772804474	PPOCLPQMSGLBPO-ACJLOTCBSA-N	390.444	-1.293	0	50	GAAA	
Cc1nonc1C(=O)NCC(=O)N1C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C1	1615733740	PITPJRUQFSTLII-ZJUUUORDSA-N	375.407	-2.181	0	50	GAAA	
CC(=O)OC[C@@H]1O[C@H](n2cnc(C(N)=O)c2N)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101358721	ZGVQACKXOOWCLS-OXUWNYNTSA-N	384.345	-1.112	0	50	GAAA	
Cc1cc2[nH]cc(C(=O)N3C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C3)c(=O)n2n1	1529110298	LPCRWMKJCXCGCJ-JQWIXIFHSA-N	383.430	-1.345	0	50	GAAA	
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccc(-n3cnnc3)n2)C[C@H]1O	1529198532	CBWXGMPHKNWCIO-WCQYABFASA-N	380.430	-1.013	0	50	GAAA	
Cn1c(C(=O)N2CCc3c(ncnc3N3CCOCC3)C2)cc(=O)n(C)c1=O	77523142	JOWKYLOWAGMIEO-UHFFFAOYSA-N	386.412	-1.091	0	50	GAAA	
Cn1nc(C(=O)N2CCOC[C@@H]2CC(=O)NCCN2CCOC2=O)ccc1=O	72429221	MZUFOKODUJZROK-LBPRGKRZSA-N	393.400	-1.420	0	50	GAAA	
CN(C)C(=O)CN1CCN(S(=O)(=O)CC[C@H]2CCS(=O)(=O)C2)CC1	1857690555	NEGOMSRADVGBIS-CYBMUJFWSA-N	381.520	-1.153	0	50	GAAA	
CC[C@@H]1OCC[C@H]1C(=O)N1CCN(C(=O)CNS(C)(=O)=O)C[C@@H](O)C1	2325878695	YQISVDBQEZYLCL-UPJWGTAASA-N	377.463	-1.618	0	50	GAAA	
CCn1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)n1	247504682	GLXQUVBXORPJJB-NEPJUHHUSA-N	376.460	-1.214	0	50	GAAA	
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	257437829	HPWWQPXTUDMRBI-VEHMSLMJSA-N	390.341	-3.347	0	50	GAAA	endogenous,in-man
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@H]1C[C@H](OC)CN1S(C)(=O)=O	408273879	GXPTYIRMZXAQFB-SDDRHHMPSA-N	383.492	-1.425	0	50	GAAA	
CC(=O)N[C@@H]1C[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](C(=O)O)O[C@@H](O)[C@H](O)[C@H]1O	4216500	WCDDVEOXEIYWFB-VXORFPGASA-N	381.334	-4.132	0	50	GAAA	in-man
CC(=O)NCc1cc2n(n1)CCN(S(=O)(=O)[C@H]1CCS(=O)(=O)C1)C2	426578573	KCTGBUJYIIRMFE-ZDUSSCGKSA-N	376.460	-1.148	0	50	GAAA	
CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(C(=O)Cn1cnnn1)CC2	91526186	ZRHFNXRMLBRRRY-UHFFFAOYSA-N	380.434	-1.268	0	50	GAAA	
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	13142997	GWZWJYSFWAOCJZ-OPDFLTKYSA-N	388.304	-1.000	0	50	GAAA	
Cc1nonc1C(=O)NCC(=O)N1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1	1529178787	PITPJRUQFSTLII-VHSXEESVSA-N	375.407	-2.181	0	50	GAAA	
CN(C)CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)CC1=O	65489128	WYGBNPVAGLSVGR-CYBMUJFWSA-N	375.495	-1.653	0	50	GAAA	
NC(=O)Cc1nc(-c2cn3c(n2)CCNCC3)n([C@@H]2CCS(=O)(=O)C2)n1	1875242131	OJPLQJBCGJMRRO-SNVBAGLBSA-N	379.446	-1.325	0	50	GAAA	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CNCCNC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	215968865	SEQUYHNFILCATB-OBIQJWNBSA-N	388.414	-6.963	0	50	GAAA	
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	44960071	HMQPEDMEOBLSQB-PXICRCKNSA-N	383.350	-5.253	0	50	GAAA