smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Nc1ncnc2c1nc(N/N=C/c1cccnc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740536	YAVGDTPEUHQIRH-CYLRPVONSA-N	386.372	-1.139	30	40	GAEB	
C/C=C/C#CC#C[C@H](O)[C@H](/C=C\CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238766464	MMMUDYVKKPDZHS-YPMKRCMGSA-N	396.436	-1.556	30	40	GAEB	
CO[C@@]12[C@H](COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12	102933960	YIFIDWHAVPVPSD-CJUKMMNNSA-N	378.385	-2.028	30	40	GAEB	
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)O)[C@@H]1CC(=O)O	253500905	RGTONEMDTVVDMY-MQIBRIRNSA-N	390.341	-1.979	30	40	GAEB	biogenic,in-vitro
C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253500902	RGTONEMDTVVDMY-BSVMSBSBSA-N	390.341	-1.979	30	40	GAEB	biogenic,in-vitro
C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	33821030	MEFKEPWMEQBLKI-BJEIQGMUSA-O	399.453	-1.922	30	40	GAEB	in-vitro
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@@H]3[C@@H](O)[C@H](O)[C@H](C)[C@]4(O)[C@@H](O)C(=O)O[C@H](C[C@H]12)[C@]34C	67912690	NWNMAVFXIRDAPM-YLTBIINWSA-N	396.436	-1.086	30	40	GAEB	biogenic,in-vitro
Cc1cn([C@@H]2C[C@@H](OS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	229779111	JPBRYDQRCOMYRY-BBBLOLIVSA-N	398.415	-1.546	30	40	GAEB	
Cc1cn([C@H]2C[C@@H](OS(C)(=O)=O)[C@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	3158351	JPBRYDQRCOMYRY-KXUCPTDWSA-N	398.415	-1.546	30	40	GAEB	
C/C=C/C#CC#C[C@H](O)[C@H](/C=C/CCCO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	238735934	MMMUDYVKKPDZHS-DAQICLNUSA-N	396.436	-1.556	30	40	GAEB	
Nc1ncnc2c1nc(N/N=C/c1ccncc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740483	BGGOEVFRBBEHQW-CYLRPVONSA-N	386.372	-1.139	30	40	GAEB	
CN1C(=O)C(=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)C(=O)N(C)C1=O	9849194	ZCBSXPROWQSDJC-UHFFFAOYSA-N	392.332	-2.766	30	40	GAEB	
C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	36442226	BUKBJIBZOCTYLQ-UQTFRHSQSA-N	380.390	-2.768	30	40	GAEB	biogenic,in-vitro
COc1cc([C@H]2O[C@@H]2CO)cc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2061001058	WNRIBPSKHRJWFY-ZWPRLHKDSA-N	388.369	-1.685	30	40	GAEB	
Nc1ncnc2c1nc(N/N=C/c1ccncc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740486	BGGOEVFRBBEHQW-GXZWPDTESA-N	386.372	-1.139	30	40	GAEB	
COc1cc([C@@H]2O[C@H]2CO)cc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2061001055	WNRIBPSKHRJWFY-CRXHAFLHSA-N	388.369	-1.685	30	40	GAEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@]2(C)CCS(=O)(=O)C2)c1=O	32736554	YMZODXNQBOWOEA-MRXNPFEDSA-N	398.441	-1.763	30	40	GAEB	
NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	39830285	ISXJHXGYMJKXOI-GUBZILKMSA-N	378.451	-1.709	30	40	GAEB	
NC(=O)CN1C(=O)/C(=N/NC(=S)N[C@@H]2CCS(=O)(=O)C2)c2ccccc21	27025150	BBWVZLQGYFTTOV-ZCCYDXSNSA-N	395.466	-1.126	30	40	GAEB	
Cc1cn([C@@H]2C[C@@H](OS(C)(=O)=O)[C@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	2557680	JPBRYDQRCOMYRY-UTLUCORTSA-N	398.415	-1.546	30	40	GAEB	biogenic
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1=O	32736555	YMZODXNQBOWOEA-INIZCTEOSA-N	398.441	-1.763	30	40	GAEB	
CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C)O	3928259	PWFIBKCXTPLSHX-IFFSRLJSSA-N	378.451	-2.549	30	40	GAEB	
C(=N\N=C(N/N=C\[C@@H]1CNCCN1)N/N=C/[C@@H]1CNCCN1)\[C@@H]1CNCCN1	104063513	LEGQAFLDMAKIBJ-SGLZYRKBSA-N	392.516	-3.837	30	40	GAEB	
Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO[N+](=O)[O-])cc1	5339331	GQGNZQNLZPJQEL-LPWJVIDDSA-N	381.359	-1.648	30	40	GAEB	
C=C[C@@H]1[C@H](CC=O)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	6379175	CSKKDSFETGLMSB-IHWFKXIESA-N	388.369	-1.777	30	40	GAEB	biogenic,in-vitro
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(C)c3ccc(C)cc32)O[C@@H](CO)[C@@H](O)[C@H]1O	4393743	XWCLRUMCRQWTIO-YEJMZBNSSA-N	393.396	-1.364	30	40	GAEB	
C/C=C/C#CC#C[C@@H](O)[C@@H](/C=C/CCCO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257484559	MMMUDYVKKPDZHS-NDINETNQSA-N	396.436	-1.556	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@@H]2C(C(N)=O)C(N)=O)cc1	3107201	CKDBFQDMJZEJFT-WDEREUQCSA-N	390.439	-1.300	30	40	GAEB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O/N=C1/C(=O)N(C)c2ccc(C)cc21	4393739	XWCLRUMCRQWTIO-PLUYXYPQSA-N	393.396	-1.364	30	40	GAEB	
C=CCC[C@]1(O)[C@@H](O)[C@H](CO)O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O	5541583	ZTCFWFSSFJXJPS-SIRNATKTSA-N	396.389	-4.059	30	40	GAEB	
C[C@@H]1O[C@@H]1C(=O)[C@]1(O)[C@H](C)[C@H](O)[C@]23O[C@]2([C@@H](O)c2c(O)cccc2C3=O)[C@@H]1O	4758228	ZGZVMKCZHDIFQA-COZYDYMJSA-N	392.360	-1.411	30	40	GAEB	biogenic,in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c1=O	12851674	PNWZCKQJOLZKHC-LLVKDONJSA-N	384.414	-2.153	30	40	GAEB	
C[C@@H]1O[C@@H]1C(=O)[C@]1(O)[C@@H](C)[C@@H](O)[C@]23O[C@]2([C@@H](O)c2c(O)cccc2C3=O)[C@@H]1O	4758231	ZGZVMKCZHDIFQA-GQMMAMQPSA-N	392.360	-1.411	30	40	GAEB	in-vitro
O=CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	90669676	IHPMAAAGTGKFQD-UHFFFAOYSA-N	377.350	-2.570	30	40	GAEB	
COc1cc([C@H]2O[C@H]2CO)cc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2061001057	WNRIBPSKHRJWFY-PEUAALGKSA-N	388.369	-1.685	30	40	GAEB	
C[C@]1(NC(=O)CC[N+](C)(C)CCC#N)CS(=O)(=O)C[C@@H]1S(=O)(=O)O	2239970	HRIQLBYVUXKAIQ-AAEUAGOBSA-O	382.484	-1.074	30	40	GAEB	
CS(=O)(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(=S)nc(N)[nH]c21	4972627	QRVIFGVNXFGIDA-CMEPRQAFSA-N	377.404	-1.334	30	40	GAEB	
COc1ccc(S(=O)(=O)N=C2NCN(C(C)(CO)CO)CN2)cc1OC	40386991	AODGZRVYVFCTIK-UHFFFAOYSA-N	388.446	-1.098	30	40	GAEB	
CCN1C(=O)/C(=N/O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)c2ccccc21	4393735	MKDWSUUPJKORDH-PLUYXYPQSA-N	393.396	-1.283	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)cc1	103026823	PELFVTNUPTXPNF-ZGKBOVNRSA-N	398.393	-1.130	30	40	GAEB	
Nc1ncnc2c1nc(N/N=C/c1cccnc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740538	YAVGDTPEUHQIRH-PILNKDGWSA-N	386.372	-1.139	30	40	GAEB	
CCN1C(=O)/C(=N/O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)c2ccccc21	252448893	MKDWSUUPJKORDH-RCXOSXRQSA-N	393.396	-1.283	30	40	GAEB	
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)O)[C@@H]1CC(=O)O	34235760	RGTONEMDTVVDMY-RINGQIIMSA-N	390.341	-1.979	30	40	GAEB	biogenic,in-vitro
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	4530893	VRVOBJIFEIPKTI-DKBOKBLXSA-N	375.399	-1.146	30	40	GAEB	
C=C[C@H]1[C@H](CC(=O)O)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34235759	RGTONEMDTVVDMY-DPALZUJISA-N	390.341	-1.979	30	40	GAEB	biogenic,in-vitro
C=CCOC[C@@H](O)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	4317987	RVBAWNBVOSCRAL-LBPRGKRZSA-N	378.433	-1.261	30	40	GAEB	
COc1cc([C@@H]2O[C@@H]2CO)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257607769	WNRIBPSKHRJWFY-SIOJJCKYSA-N	388.369	-1.685	30	40	GAEB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)O[C@H]2CS(=O)(=O)C[C@@H]2C(C(N)=O)C(N)=O)cc1	3107200	CKDBFQDMJZEJFT-QWRGUYRKSA-N	390.439	-1.300	30	40	GAEB	
C=C[C@H]1[C@H](CC(=O)O)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253500907	RGTONEMDTVVDMY-VLROJPKHSA-N	390.341	-1.979	30	40	GAEB	biogenic,in-vitro
CS(=O)(=O)O[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(=S)nc(N)[nH]c21	4972628	QRVIFGVNXFGIDA-DEGSGYPDSA-N	377.404	-1.334	30	40	GAEB	
C=C[C@H]1[C@H](CC=O)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	6379177	CSKKDSFETGLMSB-YEASIVRPSA-N	388.369	-1.777	30	40	GAEB	biogenic,in-vitro
C/C=C/C#CC#C[C@H](O)[C@H](/C=C\CCCO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	256079946	MMMUDYVKKPDZHS-YNCUUJBWSA-N	396.436	-1.556	30	40	GAEB	
C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)O)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34235758	RGTONEMDTVVDMY-AGPLSWPBSA-N	390.341	-1.979	30	40	GAEB	biogenic,in-vitro
Cn1c(=O)c2c(ncn2CCn2c(=O)c(C#N)cn(C3CC3)c2=O)n(C)c1=O	42156967	NHJZFVAMWCUZIC-UHFFFAOYSA-N	383.368	-1.336	30	40	GAEB	
Nc1ncnc2c1nc(N/N=C/c1ccncc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	8837121	BGGOEVFRBBEHQW-BXVYHQHUSA-N	386.372	-1.139	30	40	GAEB	biogenic
COc1cc([C@H]2O[C@H]2CO)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257607766	WNRIBPSKHRJWFY-HDGVANAFSA-N	388.369	-1.685	30	40	GAEB	biogenic,in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(CC2=C(C(=O)OCC)CNC(=O)N2)c1=O	31751604	FZMXBGSWMWMKET-UHFFFAOYSA-N	391.384	-1.326	30	40	GAEB	
C[S@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	33821031	MEFKEPWMEQBLKI-IUQSPPAYSA-O	399.453	-1.922	30	40	GAEB	
NC(N)=NCC[C@@H](NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)O	32068921	LGYYAQNLSUMOQN-SNVBAGLBSA-N	384.393	-1.450	30	40	GAEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(C)c3ccc(C)cc32)O[C@H](CO)[C@@H](O)[C@@H]1O	252448920	XWCLRUMCRQWTIO-CDJGRBBFSA-N	393.396	-1.364	30	40	GAEB	
CO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	104148581	RNDIQRDPULGKSW-FNCVBFRFSA-N	398.433	-1.977	30	40	GAEB	
Nc1ncnc2c1nc(N/N=C/c1cccnc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	9316563	YAVGDTPEUHQIRH-BXVYHQHUSA-N	386.372	-1.139	30	40	GAEB	biogenic
C#CCOCCOCCOCCOCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257808860	QZJHREOKMZFHTH-KSWRQPAISA-N	394.417	-2.498	30	40	GAEB	in-vitro
C/C=C\C#CC#C[C@H](O)[C@H](/C=C\CCCO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	256079944	MMMUDYVKKPDZHS-HVADVMLZSA-N	396.436	-1.556	30	40	GAEB	
C/C=C\C#CC#C[C@H](O)[C@H](/C=C/CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238766485	MMMUDYVKKPDZHS-SWURJAFDSA-N	396.436	-1.556	30	40	GAEB	
CCN(C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)[C@@H]1CCS(=O)(=O)C1	6649064	UPOJDLGBRODNAC-LLVKDONJSA-N	380.426	-1.137	30	40	GAEB	
Nc1ncnc2c1nc(N/N=C/c1ccncc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740484	BGGOEVFRBBEHQW-JJFUXDJFSA-N	386.372	-1.139	30	40	GAEB	
C#CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H]1O	12603685	XFKQMJPVMOXFAE-HDEZJCGLSA-N	382.438	-1.098	30	40	GAEB	biogenic,in-vitro
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	253532128	CSKKDSFETGLMSB-FKALSJCCSA-N	388.369	-1.777	30	40	GAEB	biogenic,in-vitro
Cc1cn([C@@H]2C[C@H](OS(C)(=O)=O)[C@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	43693088	JPBRYDQRCOMYRY-GUBZILKMSA-N	398.415	-1.546	30	40	GAEB	biogenic
C=CCC[C@@]1(O)[C@H](O)[C@H](CO)O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O	5541581	ZTCFWFSSFJXJPS-RJERUIPTSA-N	396.389	-4.059	30	40	GAEB	
C(=N\N=C(N/N=C\[C@@H]1CNCCN1)N/N=C\[C@@H]1CNCCN1)\[C@@H]1CNCCN1	104063507	LEGQAFLDMAKIBJ-AFTJMQJZSA-N	392.516	-3.837	30	40	GAEB	
CCN1C(=O)/C(=N/O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c2ccccc21	252448894	MKDWSUUPJKORDH-WPXXXRGSSA-N	393.396	-1.283	30	40	GAEB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	4530892	VRVOBJIFEIPKTI-AIUMHDJVSA-N	375.399	-1.146	30	40	GAEB	
Cc1cn([C@H]2C[C@H](OS(C)(=O)=O)[C@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	43693090	JPBRYDQRCOMYRY-LPEHRKFASA-N	398.415	-1.546	30	40	GAEB	
CCOC(=O)[C@@H](C(=O)c1ccccc1)N(N/C(N)=N/[N+](=O)[O-])/C(N)=N/[N+](=O)[O-]	15134746	BBUKKANCLNNBTF-SECBINFHSA-N	396.320	-1.380	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)cc1	31702802	PELFVTNUPTXPNF-NMFUWQPSSA-N	398.393	-1.130	30	40	GAEB	biogenic
Nc1ncnc2c1nc(N/N=C/c1ccncc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740485	BGGOEVFRBBEHQW-PILNKDGWSA-N	386.372	-1.139	30	40	GAEB	
CN(CCCn1cc(C#N)c(=O)[nH]c1=O)CCCn1cc(C#N)c(=O)[nH]c1=O	8431352	KQTVQHNOTRPZLX-UHFFFAOYSA-N	385.384	-1.458	30	40	GAEB	
C[S@+](CC[C@@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	71755544	MEFKEPWMEQBLKI-FTZJQXGFSA-O	399.453	-1.922	30	40	GAEB	
COc1cc([C@@H]2O[C@H]2CO)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257607768	WNRIBPSKHRJWFY-PDNFSXIVSA-N	388.369	-1.685	30	40	GAEB	biogenic,in-vitro
C=CCOC[C@@H](O)Cn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	4317902	HUCKLMMCRCPENC-LBPRGKRZSA-N	379.417	-1.166	30	40	GAEB	
NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](N)CCC(=O)O)C(=O)O	39805205	ISXJHXGYMJKXOI-UTLUCORTSA-N	378.451	-1.709	30	40	GAEB	
NCCCC[C@H](NC(=O)[C@@H](CS)NC(=O)[C@H](N)CCC(=O)O)C(=O)O	39805196	ISXJHXGYMJKXOI-KXUCPTDWSA-N	378.451	-1.709	30	40	GAEB	
C/C=C/C#CC#C[C@@H](O)[C@H](/C=C\CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1857787546	MMMUDYVKKPDZHS-APQIWZHGSA-N	396.436	-1.556	30	40	GAEB	
C=CCOC[C@H](O)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	4317988	RVBAWNBVOSCRAL-GFCCVEGCSA-N	378.433	-1.261	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H](CO)[C@H]2O)cc1	1783006	PELFVTNUPTXPNF-ATGSNQNLSA-N	398.393	-1.130	30	40	GAEB	
CC(C)CCn1c(NN=C2C(=O)NC(=O)NC2=O)nc2c1c(=O)[nH]c(=O)n2C	2413742	HBVSEXPCXIQVHE-UHFFFAOYSA-N	390.360	-1.397	30	40	GAEB	
CCCCn1c(NN=C2C(=O)NC(=O)NC2=O)nc2c1c(=O)[nH]c(=O)n2C	10272097	VYWGMRPTLOWETL-UHFFFAOYSA-N	376.333	-1.643	30	40	GAEB	
CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(C)c3ccc(C)cc32)O[C@@H](CO)[C@@H](O)[C@H]1O	4393740	XWCLRUMCRQWTIO-UYGXLZJASA-N	393.396	-1.364	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](n3ccc(=O)[nH]c3=O)O[C@H](CO)[C@H]2O)cc1	11582503	PELFVTNUPTXPNF-NGFQHRJXSA-N	398.393	-1.130	30	40	GAEB	biogenic
CCN1C(=O)/C(=N/O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c2ccccc21	4393737	MKDWSUUPJKORDH-POPONIGBSA-N	393.396	-1.283	30	40	GAEB	
C[C@@]1(NC(=O)CC[N+](C)(C)CCC#N)CS(=O)(=O)C[C@@H]1S(=O)(=O)O	2239969	HRIQLBYVUXKAIQ-WCQYABFASA-O	382.484	-1.074	30	40	GAEB	
C/C=C/C#CC#C[C@@H](O)[C@@H](/C=C\CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1857787549	MMMUDYVKKPDZHS-YPMZLMGDSA-N	396.436	-1.556	30	40	GAEB	
C[C@@H]1O[C@@H]1C(=O)[C@]1(O)[C@@H](C)[C@H](O)[C@]23O[C@]2([C@@H](O)c2c(O)cccc2C3=O)[C@@H]1O	4758229	ZGZVMKCZHDIFQA-IHFVPNQDSA-N	392.360	-1.411	30	40	GAEB	in-vitro
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2n2ccc(=O)[nH]c2=O)cc1	6142300	PELFVTNUPTXPNF-MHEUCROKSA-N	398.393	-1.130	30	40	GAEB	
C#CCOCCOCCOCCOCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257808861	QZJHREOKMZFHTH-ZOFXXKQRSA-N	394.417	-2.498	30	40	GAEB	in-vitro
C[C@@]1(NC(=O)CC[N+](C)(C)CCC#N)CS(=O)(=O)C[C@H]1S(=O)(=O)O	5493838	HRIQLBYVUXKAIQ-DGCLKSJQSA-O	382.484	-1.074	30	40	GAEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(C)c3ccc(C)cc32)O[C@H](CO)[C@@H](O)[C@H]1O	230068553	XWCLRUMCRQWTIO-JPHBGLORSA-N	393.396	-1.364	30	40	GAEB	
C[S@@+](CC[C@@H](N)C(=O)O)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	71755557	MEFKEPWMEQBLKI-UXULMIPFSA-O	399.453	-1.922	30	40	GAEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(C)c3ccc(C)cc32)O[C@H](CO)[C@H](O)[C@@H]1O	252448919	XWCLRUMCRQWTIO-AOJOWFKKSA-N	393.396	-1.364	30	40	GAEB	
C=C[C@H]1[C@H](CC=O)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253532129	CSKKDSFETGLMSB-OQCRBYMASA-N	388.369	-1.777	30	40	GAEB	biogenic,in-vitro
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(C)c3ccc(C)cc32)O[C@H](CO)[C@H](O)[C@H]1O	252448921	XWCLRUMCRQWTIO-CPRINZEXSA-N	393.396	-1.364	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)cc1	34187218	PELFVTNUPTXPNF-UQOMUDLDSA-N	398.393	-1.130	30	40	GAEB	
CCN(C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)[C@H]1CCS(=O)(=O)C1	6649069	UPOJDLGBRODNAC-NSHDSACASA-N	380.426	-1.137	30	40	GAEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=NN=C2C(=O)NC(=O)NC2=O)cc1	408721813	ZITKQMADZZMASF-UHFFFAOYSA-N	396.327	-1.262	30	40	GAEB	
CO[C@@]12[C@H](COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C	104125224	VBSMCTFXCWYCQY-XMJITDGZSA-N	392.412	-1.686	30	40	GAEB	
CS(=O)(=O)O[C@H]1[C@@H](n2cnc3c(=S)nc(N)[nH]c32)O[C@@H](CO)[C@H]1O	4972625	QRVIFGVNXFGIDA-WDHZHIADSA-N	377.404	-1.334	30	40	GAEB	
CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	104148579	RNDIQRDPULGKSW-BGZDPUMWSA-N	398.433	-1.977	30	40	GAEB	
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]1/N=C(\N)C(=O)O	210450713	PVTHJAPFENJVNC-YUYJBMQVSA-N	379.366	-4.538	30	40	GAEB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN=C1C(=O)NC(=O)NC1=O)n2C[C@@H](O)CO	25758775	SYVUIEPRFCAFLD-SCSAIBSYSA-N	394.304	-4.090	30	40	GAEB	
C=CCNC(=O)CN1CCN(CC(=O)N2CCN(S(C)(=O)=O)CC2)CC1	22932190	UNTIUOGGWXVXST-UHFFFAOYSA-N	387.506	-1.990	30	40	GAEB	
NCCCC[C@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	255979596	ISXJHXGYMJKXOI-LPEHRKFASA-N	378.451	-1.709	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H](CO)[C@H]2O)cc1	6142299	PELFVTNUPTXPNF-MYPMTAMASA-N	398.393	-1.130	30	40	GAEB	biogenic
COc1ccc(/C=C2\NC(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)=NC2=O)cc1	8665852	SOIJVVDWZTZYGW-TYTQFEDRSA-N	394.384	-2.467	30	40	GAEB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O/N=C1/C(=O)N(C)c2ccc(C)cc21	4393741	XWCLRUMCRQWTIO-POPONIGBSA-N	393.396	-1.364	30	40	GAEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2C[C@@H](O)CO	8926346	DABHDCMLUPPBQR-MRVPVSSYSA-N	399.367	-1.455	30	40	GAEB	
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	6379180	CSKKDSFETGLMSB-QNXVOQSCSA-N	388.369	-1.777	30	40	GAEB	biogenic,in-vitro
C[C@@H]1O[C@@H]1C(=O)[C@]1(O)[C@H](C)[C@@H](O)[C@]23O[C@]2([C@@H](O)c2c(O)cccc2C3=O)[C@@H]1O	4758230	ZGZVMKCZHDIFQA-LIPXBDSASA-N	392.360	-1.411	30	40	GAEB	in-vitro
CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	104148584	RNDIQRDPULGKSW-HXFLIBJXSA-N	398.433	-1.977	30	40	GAEB	
CS(=O)(=O)OC(OS(C)(=O)=O)(OS(C)(=O)=O)OS(C)(=O)=O	104181945	GJSXGBDUXRTHIY-UHFFFAOYSA-N	392.407	-2.498	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)cc1	170591422	PELFVTNUPTXPNF-REBRKWNGSA-N	398.393	-1.130	30	40	GAEB	
C/C=C\C#CC#C[C@H](O)[C@H](/C=C\CCCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238753415	MMMUDYVKKPDZHS-HCHHYRDHSA-N	396.436	-1.556	30	40	GAEB	
CO[C@@]12[C@H](COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1[C@@H]2N1C	104125220	VBSMCTFXCWYCQY-BEOXCUBYSA-N	392.412	-1.686	30	40	GAEB	
COc1ccc(/C=C2\N=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)NC2=O)cc1	8665854	SOIJVVDWZTZYGW-KJVNUQCZSA-N	394.384	-2.467	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)cc1	170591424	PELFVTNUPTXPNF-CYUUQNCZSA-N	398.393	-1.130	30	40	GAEB	
CCN1C(=O)/C(=N/O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)c2ccccc21	252448891	MKDWSUUPJKORDH-AOJOWFKKSA-N	393.396	-1.283	30	40	GAEB	
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	67912688	NWNMAVFXIRDAPM-WDCJLDQYSA-N	396.436	-1.086	30	40	GAEB	biogenic,in-vitro
CCN1C(=O)/C(=N/O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c2ccccc21	4393738	MKDWSUUPJKORDH-YEJMZBNSSA-N	393.396	-1.283	30	40	GAEB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	4530890	VRVOBJIFEIPKTI-PFFFPCNUSA-N	375.399	-1.146	30	40	GAEB	
CO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	104148587	RNDIQRDPULGKSW-LURQLKTLSA-N	398.433	-1.977	30	40	GAEB	
C/C=C/C#CC#C[C@H](O)[C@H](/C=C\CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1857787548	MMMUDYVKKPDZHS-SPIOXQADSA-N	396.436	-1.556	30	40	GAEB	
Cn1c(=O)c2c(ncn2CC(=O)NCCCc2n[nH]c(N)c2C#N)n(C)c1=O	9367371	OSXJFLBGISUWPP-UHFFFAOYSA-N	385.388	-1.640	30	40	GAEB	
Cn1/c(=N\C(=N)NC(=N)N)n(/C(N)=N/C(=N)N)/c(=N\C(=N)NC(=N)N)n1C	16363555	PJRBZFRFAGJDFN-NFXRTZMGSA-N	379.397	-5.142	30	40	GAEB	
C/C=C\C#CC#C[C@H](O)[C@H](/C=C/CCCO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	256079945	MMMUDYVKKPDZHS-WKWKEBMBSA-N	396.436	-1.556	30	40	GAEB	
NNC(=S)N/N=C(/C(=O)Nc1cccc(O)c1)C1C(=O)NC(=S)NC1=O	16958163	KMTCPUMSBRMKTM-UFWORHAWSA-N	395.426	-1.828	30	40	GAEB	
CCN1C(=O)/C(=N/O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)c2ccccc21	4393736	MKDWSUUPJKORDH-UYGXLZJASA-N	393.396	-1.283	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@H]2CS(=O)(=O)C[C@H]2C(C(N)=O)C(N)=O)cc1	16310704	CKDBFQDMJZEJFT-MNOVXSKESA-N	390.439	-1.300	30	40	GAEB	
COc1ccc(/C=C2/N=C(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)NC2=O)cc1	8665853	SOIJVVDWZTZYGW-DAGUUKAYSA-N	394.384	-2.467	30	40	GAEB	
CS(=O)(=O)OCCC(=O)N1CCN(C(=O)CCOS(C)(=O)=O)CC1	1679422	NUKCGLDCWQXYOQ-UHFFFAOYSA-N	386.448	-1.610	30	40	GAEB	in-man
O=C(NCCC(=O)ON1C(=O)CCC1=O)NCCC(=O)ON1C(=O)CCC1=O	1083805661	JMEPPJWZENCLMQ-UHFFFAOYSA-N	398.328	-1.720	30	40	GAEB	
Nc1ncnc2c1nc(N/N=C/c1cccnc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740537	YAVGDTPEUHQIRH-JJFUXDJFSA-N	386.372	-1.139	30	40	GAEB	
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	67912692	NWNMAVFXIRDAPM-NRWGFOQVSA-N	396.436	-1.086	30	40	GAEB	biogenic,in-vitro
COc1cc([C@H]2O[C@@H]2CO)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257607767	WNRIBPSKHRJWFY-IHULIHCHSA-N	388.369	-1.685	30	40	GAEB	biogenic,in-vitro
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	6379183	CSKKDSFETGLMSB-DDOYBKBBSA-N	388.369	-1.777	30	40	GAEB	biogenic,in-vitro
C(=N\NC(=N/N=C/[C@@H]1CNCCN1)N/N=C/[C@@H]1CNCCN1)\[C@@H]1CNCCN1	104063520	LEGQAFLDMAKIBJ-OMJHKZBMSA-N	392.516	-3.837	30	40	GAEB	
Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[N+](=O)[O-])cc1	5339334	GQGNZQNLZPJQEL-FDYHWXHSSA-N	381.359	-1.648	30	40	GAEB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	4530891	VRVOBJIFEIPKTI-IHWVXMPCSA-N	375.399	-1.146	30	40	GAEB	
NNC(=S)N/N=C(\C(=O)Nc1cccc(O)c1)C1C(=O)NC(=S)NC1=O	102299854	KMTCPUMSBRMKTM-UWVJOHFNSA-N	395.426	-1.828	30	40	GAEB	
CCN1C(=O)/C(=N/O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)c2ccccc21	252448892	MKDWSUUPJKORDH-CPRINZEXSA-N	393.396	-1.283	30	40	GAEB	
Cc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[N+](=O)[O-])cc1	1757527	GQGNZQNLZPJQEL-YVECIDJPSA-N	381.359	-1.648	30	40	GAEB	
COc1ccc(/C=C2/N=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)NC2=O)cc1	8665855	SOIJVVDWZTZYGW-OLOCOIOWSA-N	394.384	-2.467	30	40	GAEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCO)C3=O)N1C[C@H]1N[C@@H]12	104106008	FKRFAVGLLNPZNK-FAXBJEIRSA-N	378.385	-2.028	30	40	GAEB	
N#CCc1c(C#N)c(N)nc(N2CCN(c3n[nH]c(=O)[nH]c3=O)CC2)c1C#N	25387097	MDQBZIXSVWYJLA-UHFFFAOYSA-N	378.356	-1.429	30	40	GAEB	
CO[C@@]12[C@H](COC(=O)NCCO)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1N[C@@H]12	102933958	YIFIDWHAVPVPSD-FAXBJEIRSA-N	378.385	-2.028	30	40	GAEB	
Nc1ncnc2c1nc(N/N=C/c1cccnc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740539	YAVGDTPEUHQIRH-GXZWPDTESA-N	386.372	-1.139	30	40	GAEB	
CCOC(=O)[C@H](C(=O)c1ccccc1)N(N/C(N)=N/[N+](=O)[O-])/C(N)=N/[N+](=O)[O-]	15134744	BBUKKANCLNNBTF-VIFPVBQESA-N	396.320	-1.380	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](CO)O[C@@H]2n2ccc(=O)[nH]c2=O)cc1	2034076	PELFVTNUPTXPNF-MXAVVETBSA-N	398.393	-1.130	30	40	GAEB	
COc1cc([C@@H]2O[C@@H]2CO)cc(OC)c1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2061001056	WNRIBPSKHRJWFY-LGRQALQYSA-N	388.369	-1.685	30	40	GAEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2C[C@H](O)CO	8926345	DABHDCMLUPPBQR-QMMMGPOBSA-N	399.367	-1.455	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@H]2C(C(N)=O)C(N)=O)cc1	3107199	CKDBFQDMJZEJFT-GHMZBOCLSA-N	390.439	-1.300	30	40	GAEB	
CS(=O)(=O)O[C@@H]1[C@@H](n2cnc3c(=S)nc(N)[nH]c32)O[C@@H](CO)[C@H]1O	4972626	QRVIFGVNXFGIDA-HUEBKHCJSA-N	377.404	-1.334	30	40	GAEB	
C/C(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	12494159	DLGJWSVWTWEWBJ-XBLGEMDASA-N	379.318	-3.166	30	40	GAEB	endogenous,world
Cn1c(N2CCN(CC(=O)N3CCOCC3)CC2)c(C#N)c(=O)n(C)c1=O	22195253	XDKSYPPUXYEKDH-UHFFFAOYSA-N	376.417	-2.064	30	40	GAEB	
CC(C)n1c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)nc2c1c(=O)[nH]c(=O)n2C	9849202	VZMZVPCEQJTGNF-UHFFFAOYSA-N	390.360	-1.178	30	40	GAEB	
Cc1cn([C@@H]2C[C@H](OS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	229779121	JPBRYDQRCOMYRY-AEJSXWLSSA-N	398.415	-1.546	30	40	GAEB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN=C1C(=O)NC(=O)NC1=O)n2C[C@H](O)CO	2520866	SYVUIEPRFCAFLD-BYPYZUCNSA-N	394.304	-4.090	30	40	GAEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H](O)[C@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)cc1	170591423	PELFVTNUPTXPNF-PMOUVXMZSA-N	398.393	-1.130	30	40	GAEB	
NC(=O)CN1C(=O)/C(=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)c2ccccc21	27025156	BBWVZLQGYFTTOV-QNYFLLKRSA-N	395.466	-1.126	30	40	GAEB	
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)O)[C@@H]1CC(=O)O	253500904	RGTONEMDTVVDMY-HJEWQYQDSA-N	390.341	-1.979	30	40	GAEB	biogenic,in-vitro
C/C=C/C#CC#C[C@@H](O)[C@H](/C=C/CCCO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257484558	MMMUDYVKKPDZHS-LKIDFDOQSA-N	396.436	-1.556	30	40	GAEB	
C=CCOC[C@H](O)Cn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	4317903	HUCKLMMCRCPENC-GFCCVEGCSA-N	379.417	-1.166	30	40	GAEB	
CC(C)Cn1c(NN=C2C(=O)NC(=O)NC2=O)nc2c1c(=O)[nH]c(=O)n2C	9292742	RMNUENYMZFKPAH-UHFFFAOYSA-N	376.333	-1.787	30	40	GAEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCO)C3=O)N1C[C@@H]1N[C@@H]12	101254234	FKRFAVGLLNPZNK-CJUKMMNNSA-N	378.385	-2.028	30	40	GAEB	
C=CCC[C@]1(O)[C@H](O)[C@H](CO)O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O	5541580	ZTCFWFSSFJXJPS-VIPJRQCNSA-N	396.389	-4.059	30	40	GAEB	
CC(CO)(CO)N1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1	40387438	ZQWCBQISGAVALH-UHFFFAOYSA-N	386.459	-1.111	30	40	GAEB	
C/C=C/C#CC#C[C@H](O)[C@@H](/C=C/CCCO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257484557	MMMUDYVKKPDZHS-BSWKNVLNSA-N	396.436	-1.556	30	40	GAEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H]2CCS(=O)(=O)C2)c1=O	12851676	PNWZCKQJOLZKHC-NSHDSACASA-N	384.414	-2.153	30	40	GAEB	
C/C=C/C#CC#C[C@H](O)[C@@H](/C=C\CCCO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1857787547	MMMUDYVKKPDZHS-IQDAVAMZSA-N	396.436	-1.556	30	40	GAEB	
C=CCC[C@@]1(O)[C@@H](O)[C@H](CO)O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H]1O	5541584	ZTCFWFSSFJXJPS-YKXUXYNFSA-N	396.389	-4.059	30	40	GAEB	
Cc1cn([C@H]2C[C@H](OS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	79125017	JPBRYDQRCOMYRY-IVZWLZJFSA-N	398.415	-1.546	30	40	GAEB	in-vitro
C[C@]1(NC(=O)CC[N+](C)(C)CCC#N)CS(=O)(=O)C[C@H]1S(=O)(=O)O	5493837	HRIQLBYVUXKAIQ-YPMHNXCESA-O	382.484	-1.074	30	40	GAEB	
C=C[C@@H]1[C@H](CC=O)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	253532130	CSKKDSFETGLMSB-ZCYGGNQWSA-N	388.369	-1.777	30	40	GAEB	biogenic,in-vitro
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)O)[C@@H]1CC(=O)O	34235761	RGTONEMDTVVDMY-MKIJJKRGSA-N	390.341	-1.979	30	40	GAEB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[N+](=O)[O-])cc1	5339329	GQGNZQNLZPJQEL-XQHKEYJVSA-N	381.359	-1.648	30	40	GAEB	
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]1/N=C(/N)C(=O)O	255995623	PVTHJAPFENJVNC-XCTLFEBXSA-N	379.366	-4.538	30	40	GAEB