smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H]1CN(CCCNC(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C[C@@H](C)O1	27506499	MYKJROMTZHDOSO-KDURUIRLSA-N	463.604	0.480	30	40	JCEB	
C=CCOC[C@H](O)Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56966680	VZIIVEMIFBCQOY-GOSISDBHSA-N	454.531	0.309	30	40	JCEB	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@H]12	4533483	FMTDIUIBLCQGJB-GQERHEIWSA-N	464.858	0.265	30	40	JCEB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	5029666	HNHPFZJATYETFS-KKKDIUQISA-N	497.478	0.927	30	40	JCEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](CO)[C@@H](O)[C@@H]1O	252448914	VTBNNXOVYKQMGP-MOBPWBCLSA-N	469.494	0.206	30	40	JCEB	
N#CC1(NC(=O)CN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)CCCCCC1	12774683	DUUUFWGHIMVJDR-UHFFFAOYSA-N	490.630	0.957	30	40	JCEB	
C[C@@H]1C[C@]2(O)[C@H](Sc3ncc(C[C@@H](C(=O)O)[N+](C)(C)C)[nH]3)c3cccc(O)c3[C@@]2(O)C(=O)O1	1772591426	WQJOMLJWQAVXSA-OOJIXPFNSA-O	478.547	0.918	30	40	JCEB	
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	255977580	HVFLCNVBZFFHBT-SUMWQHHRSA-O	481.580	0.055	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	13783865	DYKFCLLONBREIL-NZSJYHRGSA-N	457.483	0.187	30	40	JCEB	
Nc1nc(O)c2nc(N/N=C/c3ccc(Cl)cc3Cl)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	257346801	QJCCTNWLCPVYAP-ORVVPLSJSA-N	470.273	0.478	30	40	JCEB	
CC(=O)O[C@H](COS(=O)(=O)c1ccc(C)cc1)Cn1cnc2c1c(=O)n(C)c(=O)n2C	1648507	XHCUUWPXSJJYDV-AWEZNQCLSA-N	450.473	0.079	30	40	JCEB	
NS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3)cc2)c1	12507982	KKIBQTUFVDJULQ-UHFFFAOYSA-N	458.543	0.605	30	40	JCEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4565722	DYNSMQWMUMIXJH-JAZQRGJZSA-N	474.484	0.867	30	40	JCEB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNS(=O)(=O)c1ccccc1C#N	9127315	UCEVCZRXDRTNLR-UHFFFAOYSA-N	494.551	0.505	30	40	JCEB	
N=C1C=CC2=CC(S(=O)(=O)O)=CC(=O)C2=C1NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)O	136705467	YPVBTJALNXLVJW-UHFFFAOYSA-N	468.425	0.882	30	40	JCEB	in-vitro
CC1=C(NC(=O)/C(=N/NC(=S)NN)C2C(=O)CC(C)(C)CC2=O)C(=O)c2ccccc2C1=O	102921292	CWLIICXMNVNPFN-YZSQISJMSA-N	469.523	0.724	30	40	JCEB	
CCCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	32913687	LQJKXZSZWHGEKI-SFHVURJKSA-N	468.601	0.843	30	40	JCEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	230106917	IWDKJDOUWOTZPS-BWRCHTGTSA-N	452.500	0.847	30	40	JCEB	biogenic,in-vitro
C[C@@H]1CN(CCCNC(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C[C@@H](C)O1	27506494	MYKJROMTZHDOSO-RTBURBONSA-N	463.604	0.480	30	40	JCEB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cccc(C#N)c3)[C@@H]2SC1	9944312	ADRAGNHMOARJJD-WBMJQRKESA-N	457.497	0.226	30	40	JCEB	
CCOC(=O)C/C(N)=N\Nc1cc(N/N=C(/N)CC(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-]	16682246	GBGMRXBWWSCKHQ-UHFFFAOYSA-N	454.400	0.778	30	40	JCEB	
CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	72319783	PQJQFLNBMSCUSH-SBAJWEJLSA-N	487.509	0.114	30	40	JCEB	investigational
C=CCNC(=O)CN1CCN(c2nc(N3CCN(CC(=O)NCC=C)CC3)c3ccccc3n2)CC1	62613341	OSDCFRNZHSUTOZ-UHFFFAOYSA-N	492.628	0.478	30	40	JCEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COC(C)C)c1ccc([N+](=O)[O-])cc1	9144903	ZYNJRGMSYHBVKT-GIEPYWIESA-N	459.463	0.954	30	40	JCEB	
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@@]21O[C@@H]2C=C(C(=O)OC)C[C@H](O)[C@H]2OC1=O	1772591838	RMUNHLRRMGZDJJ-HFLIFJRFSA-N	488.489	0.773	30	40	JCEB	
Nc1nc2c(nc(N/N=C/c3ccc(Cl)cc3Cl)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16384863	QJCCTNWLCPVYAP-JTKWWINWSA-N	470.273	0.066	30	40	JCEB	
C=C[C@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)C[C@H](O)[C@H](O)[C@@]3(C)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1	73276329	FCXXKIPOXPDQAP-SCZFLYNHSA-N	482.614	0.880	30	40	JCEB	
O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ncccn2)CC1	71328681	AYCSCEZICRTNBJ-ROUUACIJSA-N	472.596	0.857	30	40	JCEB	
CS(=O)(=O)OC[C@@H](NC(=O)c1ccccc1)[C@@H](COS(C)(=O)=O)NC(=O)c1ccccc1	104051087	KCXORIFQELEYCE-QZTJIDSGSA-N	484.552	0.536	30	40	JCEB	
CC(C)C[C](CC(=O)NO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)NCCN	1560407660	ZZUJPCXXNDQVDS-JTSKRJEESA-N	498.604	0.963	30	40	JCEB	
CCOc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC(N)=O	409200913	KINMCMLCAHEVDF-OYKKKHCWSA-N	486.533	0.254	30	40	JCEB	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO	252463734	XTMCUUVQSGQNSI-AWWXRRJMSA-N	452.500	0.845	30	40	JCEB	biogenic,in-vitro
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12	44019566	CYDMQBQPVICBEU-OZNIMKERSA-N	478.885	0.439	30	40	JCEB	
CS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@H]1OS(C)(=O)=O	73241964	HFBCERYJWAHIRX-IIAWOOMASA-N	487.512	0.104	30	40	JCEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])N1CCOCC1	409404491	DDIPHSAZZXTQRM-KODHJQJWSA-N	454.439	0.973	30	40	JCEB	
CCN1C(=O)C(=NNc2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N(CC)C1=S	9090394	MHAOPGJEBZXEDH-UHFFFAOYSA-N	453.546	0.471	30	40	JCEB	
COc1cc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c1OC)C1(C=CC(=O)C=C1)CC2	1772591501	ZNYJULPLNNZXNK-VRICWTJBSA-N	476.478	0.332	30	40	JCEB	
C=CCOC[C@@H](O)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	9849212	VAUFGUFGCMLJQT-KRWDZBQOSA-N	470.530	0.322	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1	35335126	LFTZJEQERNMHLS-UHFFFAOYSA-N	474.543	0.150	30	40	JCEB	
O=c1c2cc3c(=O)n(CC#CCN4CCCCC4)c(=O)c3cc2c(=O)n1CC#CCN1CCCCC1	1582351	OTOKHVNJWQHYIV-UHFFFAOYSA-N	486.572	0.891	30	40	JCEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2C#N)C1	9373604	LFXYBUBPOGYXBB-NSHDSACASA-N	470.511	0.674	30	40	JCEB	
Cc1cccc(OC[C@@H](O)Cn2c(N/N=C3\C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)c1	9110694	JJIOCJVEEROLFP-AWEZNQCLSA-N	489.492	0.940	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	18272309	DYKFCLLONBREIL-XDZLDNBXSA-N	457.483	0.187	30	40	JCEB	in-vitro
NOC(=O)C1=C/C(=C(/c2ccc(O)c(OC=O)c2)c2ccc(O)c(C(=O)ON)c2)C=CC1=O	12358769	VTURGAIJGJRIAD-UDWIEESQSA-N	452.375	0.948	30	40	JCEB	
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O	15215583	VJQANBSDAGCDJE-UHFFFAOYSA-N	460.528	0.660	30	40	JCEB	biogenic,in-vitro
NC(=O)c1nn(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(=O)c2ccccc12	36442633	LZSZELQOINSFPP-UHFFFAOYSA-N	468.495	0.605	30	40	JCEB	
NNC(=S)N/N=C(\C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O	104291198	PXVGUYQJPBPWHI-UCQKPKSFSA-N	471.415	0.832	30	40	JCEB	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	256498697	GMFLGNRCCFYOKL-TVXGHITOSA-N	496.641	0.969	30	40	JCEB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)CCC#N	36185857	KESMLNKHAUZUCT-BONVTDFDSA-N	452.316	0.936	30	40	JCEB	
N=C(N/N=C\c1ccccc1S(=O)(=O)O)C(=N)N/N=C\c1ccccc1S(=O)(=O)O	104369804	SBGISQMXXJZQDG-QJUDHZBZSA-N	452.474	0.682	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1	13164566	AAHQCKGBSFHVNO-HXUWFJFHSA-N	494.639	0.823	30	40	JCEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	30664222	AOQLZOKRXLOBNL-CALCHBBNSA-N	466.560	0.834	30	40	JCEB	
C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)C[C@H](O)[C@H](O)[C@@]3(C)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1	73276325	FCXXKIPOXPDQAP-IVGPHXPSSA-N	482.614	0.880	30	40	JCEB	
COC(=O)C(=O)[C@@H](/C(=N\N)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2nc1O	104291101	MNQWXMRVTCNVEM-SBLYMHHDSA-N	495.408	0.122	30	40	JCEB	
COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NOC(C)=O)cc1	8497636	VDQXTADBUUQYPM-PFAUGDHASA-N	469.443	0.662	30	40	JCEB	
O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	102592248	GIGOBDSHHQSVGT-IRXDYDNUSA-N	490.538	0.814	30	40	JCEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@@H](CO)[C@@H](O)[C@H]1O	10271817	VTBNNXOVYKQMGP-XLTPBOILSA-N	469.494	0.206	30	40	JCEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H]2C(=[N+]([O-])O)c3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]1[C@H]2[N+](=O)[O-]	104157286	QFKBWNKLBCTXAF-BQSGVUBFSA-N	482.314	0.338	30	40	JCEB	
COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(CCO)CC2)SC1=S	11614286	LNBIJOFIPOVGSR-ATVHPVEESA-N	477.612	0.527	30	40	JCEB	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	35271420	XTMCUUVQSGQNSI-ZSJURYQCSA-N	452.500	0.845	30	40	JCEB	biogenic,in-vitro
Nc1nc2c(nc(N/N=C/c3ccc(Cl)cc3Cl)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	33777570	QJCCTNWLCPVYAP-ZLFYPZKNSA-N	470.273	0.066	30	40	JCEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@@H]12	71789581	CYDMQBQPVICBEU-CTFYGIHUSA-N	478.885	0.439	30	40	JCEB	
COCCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)N1CCOCC1	102963136	HQHQCVZNKXUIOY-LJXPKCHNSA-N	465.478	0.519	30	40	JCEB	
O=C(/C=C/c1ccc(Cl)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	37246189	BPVXATHZOJEZKG-HADDEJOESA-N	452.843	0.826	30	40	JCEB	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@@H]12	256418753	GUXHBMASAHGULD-KLYILOHOSA-N	464.858	0.108	30	40	JCEB	investigational
C=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21	38139468	LBRPLJCNRZUXLS-KWQYIHGVSA-N	498.532	0.473	30	40	JCEB	biogenic,in-vitro
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	9515012	MNGBYAFNEPAHLK-OAHLLOKOSA-N	487.563	0.518	30	40	JCEB	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	4019699	GUXHBMASAHGULD-SEYHBJAFSA-N	464.858	0.108	30	40	JCEB	in-vitro
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	5029668	HNHPFZJATYETFS-XQPJFTJZSA-N	497.478	0.927	30	40	JCEB	
C#CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	11616927	OGSBUKJUDHAQEA-GOEBONIOSA-N	477.481	0.982	30	40	JCEB	biogenic
CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2038953461	DYNSMQWMUMIXJH-RMMWZPCPSA-N	474.484	0.867	30	40	JCEB	biogenic
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@@]21O[C@@H]2C=C(C(=O)OC)C[C@@H](O)[C@H]2OC1=O	1772591840	RMUNHLRRMGZDJJ-YOPUOCQFSA-N	488.489	0.773	30	40	JCEB	
N=C(N/N=C\c1ccccc1S(=O)(=O)O)C(=N)N/N=C/c1ccccc1S(=O)(=O)O	8616773	SBGISQMXXJZQDG-KFSYKRRRSA-N	452.474	0.682	30	40	JCEB	
CC(=O)[C@@]1(N)CC(O[C@H]2C[C@H](O)[C@H](O)CO2)=C2[C](O)C3=C(C(=O)c4ccccc4C3=O)C(O)=C2C1	1560411622	SYLPWTXNGJVFJA-AKQBKLFXSA-N	482.465	0.912	30	40	JCEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1NC(=O)c1ccccc1	245333818	AWKOFTKVHGUFBN-QFCZJPRCSA-N	451.497	0.592	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc4c(c3)OCO4)CO[C@H]12	4259797	QEOUMULETQFFBR-IQGAEYHTSA-N	498.477	0.752	30	40	JCEB	biogenic,in-vitro
N#Cc1cc(C#N)c(OCCOCCOCCOCCOc2nc(N)c(C#N)cc2C#N)nc1N	19909915	OHSHVEAIGVLAFH-UHFFFAOYSA-N	478.469	0.635	30	40	JCEB	
C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cccc(S(N)(=O)=O)c1	62620958	XLAMKFSQAUKZKE-OAHLLOKOSA-N	477.568	0.983	30	40	JCEB	
COc1cc(/C=C/C(=O)c2nc3ccccc3[nH]2)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	85879442	LBAAVQLOIVHFGE-WLVIPINRSA-N	456.451	0.646	30	40	JCEB	biogenic
Cn1c(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C#N)c(=O)n(C)c1=O	24973749	DWOKNKHBGRHXPG-UHFFFAOYSA-N	457.434	0.485	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	71273786	DYKFCLLONBREIL-LKAKZKOMSA-N	457.483	0.187	30	40	JCEB	biogenic
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	100302624	DHPRQBPJLMKORJ-XRNKAMNCSA-N	478.885	0.282	30	40	JCEB	in-vitro
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C=O	15721756	PRNODNHSQAVLBN-BZSNNMDCSA-N	460.531	0.673	30	40	JCEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1[C@@H]2N1C(=O)/C=C/c1ccccc1	104106041	DFQFROVJJLBFHV-UGOAGZNHSA-N	464.478	0.301	30	40	JCEB	
N#CCCN(C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1ccc2c(c1)OCCO2	9284633	ACZAWMIJAXFSEH-UHFFFAOYSA-N	464.434	0.951	30	40	JCEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H]3CS(=O)(=O)C[C@H]3O)C[C@H]1C)C2=O	604405498	OWQSLDZMSKHTBF-OALYRESLSA-N	471.915	0.911	30	40	JCEB	biogenic
C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	60298588	SEPIRJBAIBYOSG-ISFNZQQKSA-N	476.869	0.059	30	40	JCEB	in-vitro
CC1(C)O[C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H](OCc3ccccc3)[C@@H]2O1	309738120	REPCZRIZHPZZRA-HRCADAONSA-N	466.530	0.771	30	40	JCEB	
CCN(C)c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	1570003486	NZYQBUHFIHFYPU-ZFQLPUROSA-N	471.510	0.577	30	40	JCEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@H]12	36384910	CYDMQBQPVICBEU-MJFPMWIQSA-N	478.885	0.439	30	40	JCEB	
O=C(CCCCCNC(=O)CCN1C(=O)C=CC1=O)NCCCCCC(=O)ON1C(=O)CCC1=O	168720685	BIKSMXURUVXRPH-UHFFFAOYSA-N	492.529	0.262	30	40	JCEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc1OC	13232357	ONWKVRZKCQSZOK-DKNGMTOASA-N	460.491	0.672	30	40	JCEB	
CCN(CC)c1ccc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	16678484	OPPVWZPOSXWQON-QPLSIJSKSA-N	457.491	0.023	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)/C(=C(\N)O)C(=O)[C@@]3(O)C(=O)C1=C2O	104691374	CUJCFMVUUMIFDR-PQUFTOPASA-N	457.483	0.030	30	40	JCEB	
CN(C)N=C1c2cc(S(=O)(=O)NN(C)C)ccc2-c2ccc(S(=O)(=O)NN(C)C)cc21	26919849	VAEVHHHAGZUMPB-UHFFFAOYSA-N	466.589	0.491	30	40	JCEB	
COCNS(=O)(=O)c1ccc2c(c1)C(=NN(C)C)c1cc(S(=O)(=O)NCOC)ccc1-2	40143039	DOCUADNLYVSFTK-UHFFFAOYSA-N	468.557	0.745	30	40	JCEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	100154659	HXQPOLZJTXJIJS-XRNKAMNCSA-N	478.885	0.282	30	40	JCEB	
COC(=O)C(=O)[C@H](/C(=N\N)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2nc1O	104291095	MNQWXMRVTCNVEM-DLRQYPSYSA-N	495.408	0.122	30	40	JCEB	
COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2ccc(NC=O)cc2C(=O)N(C)C)n1	2540057	YBVUPWOFPHADCB-UHFFFAOYSA-N	452.449	0.479	30	40	JCEB	
C=C[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	28541553	LBRPLJCNRZUXLS-LSSNBHIKSA-N	498.532	0.473	30	40	JCEB	biogenic,in-vitro
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1OC	13232355	ONWKVRZKCQSZOK-BMZJSHLCSA-N	460.491	0.672	30	40	JCEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100875591	WLZICEQWWZEWKI-VZCXRCSSSA-N	478.577	0.975	30	40	JCEB	
CC#CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3c(n1)CCCC3)c(=O)n2C	299754517	CHQXGMKTGTXVKQ-KRWDZBQOSA-N	476.585	0.873	30	40	JCEB	
COC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O	17125198	LJMCDFPVUNBDPZ-OAHLLOKOSA-N	483.437	0.315	30	40	JCEB	
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O	59228065	UVGHPGOONBRLCX-KSMMKXTCSA-N	454.549	0.996	30	40	JCEB	in-vitro
C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1[C@H]1CCS(=O)(=O)C1	8898965	RBSSBUANEXXGMS-JTQLQIEISA-N	466.545	0.108	30	40	JCEB	
C[C@@H]1CC(=O)C2=C3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)[C@H](O)[C@@H]3OC(=O)[C@H]4CCCN4[C@@]23C1	1772591890	UANOCECAKHMKHF-UZIHVYQYSA-N	455.463	0.152	30	40	JCEB	
O=C(N=C1S[C@H]2CS(=O)(=O)C[C@@H]2S1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2S1	16137504	PWBBKVBBONXHET-DKXJUACHSA-N	472.638	0.043	30	40	JCEB	
C=C[C@]1(C)C[C@@H](OC(=O)C(=C)[C@@H](O)COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	35271411	XTMCUUVQSGQNSI-GCIBVHORSA-N	452.500	0.845	30	40	JCEB	biogenic,in-vitro
CN(CCC#N)C(=O)COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br	23076995	SVEQMVCUKTVRPA-HNNXBMFYSA-N	488.360	0.897	30	40	JCEB	
C=CC1=C(C(=O)O)N2C([O])=C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@H]2SC1	1560411822	GLUVFEWYTBCZIW-CQSZACIVSA-N	452.450	0.160	30	40	JCEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc([N+](=O)[O-])c1O	35979740	CNRWNQOVMIYVRG-UDWIEESQSA-N	460.451	0.613	30	40	JCEB	
Nn1cnnc1N/N=C/c1cc(I)cc(I)c1O	408719906	HHUIMQIGRZIPLW-QLKAYGNNSA-N	470.012	1.353	30	40	JCEB	
CC(=O)NC(CCCCN)=C(O)N=C(Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O	2356096520	MIYREYZQSUIZRE-KRWDZBQOSA-N	451.549	0.268	30	40	JCEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)c1	16558853	VYXHMGKWLUUAOR-UHFFFAOYSA-N	451.464	0.850	30	40	JCEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1[C@@H]2N1C(=O)/C=C\c1ccccc1	104106036	DFQFROVJJLBFHV-VOKSKUDASA-N	464.478	0.301	30	40	JCEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c1=O	19318053	HDONTGPBGQEHPZ-HXUWFJFHSA-N	456.499	0.828	30	40	JCEB	
O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35310659	HUDMZEPLEOJAAM-UHFFFAOYSA-N	461.525	0.834	30	40	JCEB	
CC(C)(O)[C@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	72320160	NXKBQUXBPMOHPK-HEXGKTCKSA-N	496.641	0.825	30	40	JCEB	biogenic,in-vitro
CC(=O)O[C@@H](COS(=O)(=O)c1ccc(C)cc1)Cn1cnc2c1c(=O)n(C)c(=O)n2C	6017568	XHCUUWPXSJJYDV-CQSZACIVSA-N	450.473	0.079	30	40	JCEB	
O=C(c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ncccn2)CC1	67335335	SJIFEYAYZRJACF-IRXDYDNUSA-N	458.569	0.929	30	40	JCEB	
C=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O	4201075	XQXIHGCQUZYRLG-NSHGMRRFSA-N	486.598	0.498	30	40	JCEB	biogenic,in-vitro
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O	4574555	FFTVPQUHLQBXQZ-WTIUCFQTSA-N	457.483	0.030	30	40	JCEB	biogenic
O=C(Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCCN1CCOCC1	20354762	BQAGRIUUMGXBNU-MSOLQXFVSA-N	452.602	0.557	30	40	JCEB	
O=C(O)CC/C(=N/Nc1cc(N/N=C(\CCC(=O)O)C(=O)O)c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	16383097	YLAJWADJOSKHQO-ZZDPWUPLSA-N	484.334	0.938	30	40	JCEB	
CS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(S(C)(=O)=O)c1	16311124	JLSBTWMIKZZVQE-UHFFFAOYSA-N	483.593	0.876	30	40	JCEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1N	14239079	VMWGMFCIAJZURE-UHFFFAOYSA-N	467.577	0.793	30	40	JCEB	
COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)cc(Br)c1O	9281341	BAPFPISIDAZNIT-CNHKJKLMSA-N	453.253	0.338	30	40	JCEB	
COC(=O)/C(=N/N)[C@@H](C(=O)/C(O)=N/c1nnc(S)[nH]1)c1nc2ccc([N+](=O)[O-])cc2nc1O	16958024	GWMLBUHUEAPILG-JQGWCTGNSA-N	475.403	0.079	30	40	JCEB	
Cc1c(C#N)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)n(C[C@H]2CCCO2)c1C	22801145	LKOKQMCOVVPOLG-RBUKOAKNSA-N	463.604	0.899	30	40	JCEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(CCc4cccs4)C3=O)CC2)cc1	23873316	FLIKRNGHCKEAIL-UHFFFAOYSA-N	487.563	0.917	30	40	JCEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	72320377	IWDKJDOUWOTZPS-NKXHRUQDSA-N	452.500	0.847	30	40	JCEB	biogenic,in-vitro
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C[C@H](OP(=O)(O)O)[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	79231171	KMGPWQADWXLYBW-MRNWTJKGSA-N	458.444	0.869	30	40	JCEB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N\Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O	5543380	FENOOCYBEBBYIR-LMXYYGFRSA-N	476.442	0.679	30	40	JCEB	
C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S	8858009	SVAJLMPTYSKUQK-XFNCEPBJSA-N	499.574	0.950	30	40	JCEB	
CSc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)[nH]1	5545614	BHIGAJQJWPZXJF-VJOPXJPKSA-N	498.514	0.737	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	19800832	DYKFCLLONBREIL-VODOJQOBSA-N	457.483	0.187	30	40	JCEB	biogenic,in-vitro
O=S1(=O)OCCOS(=O)(=O)C1(I)I	73403254	JXIXQNNDQGQZIF-UHFFFAOYSA-N	454.001	0.174	30	40	JCEB	
O=S(=O)(O)c1cc(O)c(/N=N\C2S(=O)(=O)OCCOS2(=O)=O)c2ccccc12	73408586	SFGXHBZZOUUGLQ-PFONDFGASA-N	452.444	0.866	30	40	JCEB	
CC1=C(C2=C(C)[C@H](C(C)C)C3=C(C(=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)C2=C([C@H]1C(C)C)[C@H](O)[C@@H](O)C2=O	254010572	LFMNTVHGZGHXGV-WVJHRMRESA-N	474.550	0.115	30	40	JCEB	
C=C(C)Cn1c(N2CCN(CC(=O)OCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	36370474	PEULMEMTVHEHAN-UHFFFAOYSA-N	452.515	0.865	30	40	JCEB	
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	3871924	HVFLCNVBZFFHBT-FKULVZFESA-O	481.580	0.055	30	40	JCEB	in-man
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	5029669	HNHPFZJATYETFS-RVDAZCDBSA-N	497.478	0.927	30	40	JCEB	
C[C@@H]1CC(=O)C2=C3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)[C@H](O)[C@@H]3OC(=O)[C@@H]4CCCN4[C@]23C1	1772591889	UANOCECAKHMKHF-SOJHXDRXSA-N	455.463	0.152	30	40	JCEB	
CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	39945494	DYNSMQWMUMIXJH-OBKDMQGPSA-N	474.484	0.867	30	40	JCEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@@H]1C(=C)CO	252505054	IWDKJDOUWOTZPS-DICCZVITSA-N	452.500	0.847	30	40	JCEB	biogenic,in-vitro
COCCNS(=O)(=O)c1ccc2c(c1)C(=NN(C)C)c1cc(S(=O)(=O)NCCOC)ccc1-2	2716157	GUZPLKMEWJQJEK-UHFFFAOYSA-N	496.611	0.830	30	40	JCEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c1=O)CCC2	9873068	CZKDPYRMXUABIK-UHFFFAOYSA-N	493.545	0.514	30	40	JCEB	
C=C[C@@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)C[C@H](O)[C@H](O)[C@@]3(C)CO[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C1	73409951	OGWGSXSVNPTIPG-NCKMEOMUSA-N	496.597	0.972	30	40	JCEB	
C[C@H]1CN(CCCNC(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C[C@H](C)O1	27506510	MYKJROMTZHDOSO-OALUTQOASA-N	463.604	0.480	30	40	JCEB	
COC(=O)/C(=N\O)[C@@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)O	16957752	KMFZEIBLKQAYCS-MIXBIVSBSA-N	450.809	0.195	30	40	JCEB	
O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2S1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2S1	254745645	PWBBKVBBONXHET-WCTZXXKLSA-N	472.638	0.043	30	40	JCEB	
CCN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	79203870	NZYQBUHFIHFYPU-BWMUKZHYSA-N	471.510	0.577	30	40	JCEB	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1	8035460	HVFLCNVBZFFHBT-MXIUEBNSSA-O	481.580	0.055	30	40	JCEB	in-vitro
O=C[C@@H]1O[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O[C@@H](O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O	584577841	ZFTDWXNWWOYVDC-BTAYRQPMSA-N	456.488	0.851	30	40	JCEB	
Cn1cnc2c1c(=O)n(CCCN1CCN(c3oc(-c4ccco4)nc3C#N)CC1)c(=O)n2C	23186714	VLFROYBVSLGRAU-UHFFFAOYSA-N	464.486	0.766	30	40	JCEB	
O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCNCC3)ccc1-2)N1CCNCC1	3109785	SPRBADQGWHOWHL-UHFFFAOYSA-N	491.595	0.081	30	40	JCEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	38290606	DYNSMQWMUMIXJH-OUUBHVDSSA-N	474.484	0.867	30	40	JCEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)n2C[C@@H](O)CO	8744162	UVBNXCPWGFXOJA-VXJWBWTESA-N	463.838	0.362	30	40	JCEB	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	16605477	CYDMQBQPVICBEU-RKCTXISMSA-N	478.885	0.439	30	40	JCEB	in-vitro
COCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc(C#N)c1=O	13001905	GHSYDYUHZGYBLT-KRWDZBQOSA-N	491.497	0.419	30	40	JCEB	
O=C(c1ccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ncccn2)CC1	67335342	SJIFEYAYZRJACF-DLBZAZTESA-N	458.569	0.929	30	40	JCEB	
CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)C1=O	9544258	JUGJJYBITXYALR-UHFFFAOYSA-N	493.542	0.750	30	40	JCEB	
Cc1cc(=O)[nH]c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C#N	9594117	XWIDSYKRTKDPOK-UHFFFAOYSA-N	452.496	0.791	30	40	JCEB	
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](Cc2cccs2)C(N)=O)N(C(=O)CSC)C1	4200852	YWJZNRKFVMFYLP-QEJZJMRPSA-N	453.590	0.078	30	40	JCEB	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@@H](/N=C/c2ccccc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	68602991	HKXIPGPOUUKMAQ-ZVZZHQCNSA-N	451.428	0.894	30	40	JCEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)O	4118829	IJASXUNXTOAFEM-LPYMAVHISA-N	473.490	0.463	30	40	JCEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c1=O	23297435	DQPQKFNDRBNUFB-INIZCTEOSA-N	462.528	0.205	30	40	JCEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)cc1	24185918	UOPIUCRTTYAHML-UHFFFAOYSA-N	467.507	0.485	30	40	JCEB	
Nc1ncnc2c1nc(N/N=C/c1ccc(Br)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740497	NURMOILNLGAJAV-AAJUCBQPSA-N	464.280	0.229	30	40	JCEB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N\Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O	5543384	FENOOCYBEBBYIR-KKMMTYAHSA-N	476.442	0.679	30	40	JCEB	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@H]12	198711525	GUXHBMASAHGULD-YZUGRECPSA-N	464.858	0.108	30	40	JCEB	investigational
COc1cccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccccc4C#N)CO[C@H]23)c1	4270647	ZQDNRMLVMPDIDK-RAUXBKROSA-N	468.495	0.906	30	40	JCEB	biogenic,in-vitro
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	19800833	DYKFCLLONBREIL-PYOFKWECSA-N	457.483	0.187	30	40	JCEB	biogenic,in-vitro
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@H](CCc3ccccc3)C2=O)CC1	25046693	CLHMSVWSQSKUBF-HXUWFJFHSA-N	495.561	0.944	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)CC1	25046685	CLHMSVWSQSKUBF-FQEVSTJZSA-N	495.561	0.944	30	40	JCEB	
Cn1c(=O)c2c(nc(N/N=C/c3cc4c(cc3Br)OCO4)n2CCO)n(C)c1=O	9428371	FNJNRECXPVRMIX-FBCYGCLPSA-N	465.264	0.363	30	40	JCEB	
O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ncccn2)CC1	71328683	AYCSCEZICRTNBJ-ZWKOTPCHSA-N	472.596	0.857	30	40	JCEB	
COC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O	31959644	LJMCDFPVUNBDPZ-HNNXBMFYSA-N	483.437	0.315	30	40	JCEB	
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@@]21O[C@@H]2C=C(C(=O)OC)C[C@H](O)[C@@H]2OC1=O	1772591837	RMUNHLRRMGZDJJ-AFVNCUPBSA-N	488.489	0.773	30	40	JCEB	
COC(=O)/C(=N/N)[C@H](C(=O)/C(O)=N/c1nnc(S)[nH]1)c1nc2ccc([N+](=O)[O-])cc2nc1O	17214706	GWMLBUHUEAPILG-UFPOMJRJSA-N	475.403	0.079	30	40	JCEB	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@@H](O)COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	35271417	XTMCUUVQSGQNSI-HNPOOPQVSA-N	452.500	0.845	30	40	JCEB	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	245239299	HKXIPGPOUUKMAQ-SOBYRRLISA-N	451.428	0.894	30	40	JCEB	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12	44019569	CYDMQBQPVICBEU-VAJFKEFZSA-N	478.885	0.439	30	40	JCEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H]2C(=[N+]([O-])O)c3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]1[C@H]2[N+](=O)[O-]	104157299	QFKBWNKLBCTXAF-HEQLZXTPSA-N	482.314	0.338	30	40	JCEB	
C=CCn1c(SCC(=O)N(CC)CC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	10093090	KZBZMVABTJAUSY-OAHLLOKOSA-N	478.596	0.826	30	40	JCEB	
O=C(O)CCNC(=O)C[C@H]1S/C(=N/N=C2/C(=O)Nc3ccc(Br)cc32)NC1=O	16805903	FNVXDBUOEAXOMX-SNVBAGLBSA-N	468.289	0.674	30	40	JCEB	
C#CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	11616926	OGSBUKJUDHAQEA-GDBMZVCRSA-N	477.481	0.982	30	40	JCEB	biogenic
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	21871940	QICVRXOTRQFQID-UHFFFAOYSA-N	477.568	0.485	30	40	JCEB	
CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@H](CS(=O)(=O)O)[C@@H]2[C@H](OC(=O)Cc2ccc(O)cc2)C1	1616185013	VFGMQJPLRWLTQM-VXSALJMSSA-N	492.502	0.730	30	40	JCEB	biogenic,in-vitro
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1	13164567	AAHQCKGBSFHVNO-FQEVSTJZSA-N	494.639	0.823	30	40	JCEB	
O=C[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O[C@H](O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O	256015460	ZFTDWXNWWOYVDC-MOZCNIMESA-N	456.488	0.851	30	40	JCEB	
C=C[C@]1(C)C[C@@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	35271413	XTMCUUVQSGQNSI-HASNUOKBSA-N	452.500	0.845	30	40	JCEB	biogenic,in-vitro
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@H]12	44830179	CYDMQBQPVICBEU-RCFGLVNLSA-N	478.885	0.439	30	40	JCEB	biogenic
O=C[C@@H]1O[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O[C@H](O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O	584577842	ZFTDWXNWWOYVDC-FIPWIQNRSA-N	456.488	0.851	30	40	JCEB	
C=CCOC[C@@H](O)Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56966679	VZIIVEMIFBCQOY-SFHVURJKSA-N	454.531	0.309	30	40	JCEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C[C@@H](OP(=O)(O)O)[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	79231173	KMGPWQADWXLYBW-XBUJOCLDSA-N	458.444	0.869	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)/C(=C(\N)O)C(=O)[C@]3(O)C(=O)C1=C2O	138649904	CUJCFMVUUMIFDR-IZWUPQEZSA-N	457.483	0.030	30	40	JCEB	
O=C(c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ncccn2)CC1	9860403	IAOMDCLODOGQPW-SJORKVTESA-N	458.569	0.929	30	40	JCEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCC(=O)Nc2cc(C)ccc2OC)c1	16558654	DPZSYYWMYNWGBX-UHFFFAOYSA-N	473.507	0.827	30	40	JCEB	
CO[C@H]1[C@@H](C=[N+]([O-])[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)O[C@H]2OC(C)(C)O[C@@H]21	104207406	QUHLWOGFEFRZHY-HMUWIBJLSA-N	459.492	0.855	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	3343094	JOIPPPCKDIUYFD-UHFFFAOYSA-N	474.451	0.499	30	40	JCEB	
COc1cc2c(C#N)c(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nc(N)c2c(N)n1	23409041	OKWZNFXXWNLAEC-UHFFFAOYSA-N	497.537	0.957	30	40	JCEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1	10026355	PCMHMLXOXCZPTL-UHFFFAOYSA-N	483.593	0.611	30	40	JCEB	
COCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc(C#N)c1=O	13001903	GHSYDYUHZGYBLT-QGZVFWFLSA-N	491.497	0.419	30	40	JCEB	
O=C(c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ncccn2)CC1	9860406	IAOMDCLODOGQPW-DLBZAZTESA-N	458.569	0.929	30	40	JCEB	
Cc1nnc(-c2ccc(OCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)cc2)nn1	2049614514	CYLFEFAGRGLQHN-UHFFFAOYSA-N	489.485	0.668	30	40	JCEB	
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	21999743	HVFLCNVBZFFHBT-WXMQHNKTSA-O	481.580	0.055	30	40	JCEB	in-man
N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)CC1	23804976	VLPKVLAMBNRUCC-UHFFFAOYSA-N	491.595	0.468	30	40	JCEB	
CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@@H](CO)[C@@H](O)[C@H]1O	10271815	VTBNNXOVYKQMGP-IDCPQYIOSA-N	469.494	0.206	30	40	JCEB	
C[C@@H]1C[C@]2(O)[C@H](Sc3ncc(C[C@H](C(=O)O)[N+](C)(C)C)[nH]3)c3cccc(O)c3[C@@]2(O)C(=O)O1	1772591421	WQJOMLJWQAVXSA-HFUCHZISSA-O	478.547	0.918	30	40	JCEB	
N#Cc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)CC2)cc1	24832151	RWJPWMZOYUWLDP-UHFFFAOYSA-N	467.551	0.637	30	40	JCEB	
C=C[C@@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)C[C@H](O)[C@H](O)[C@@]3(C)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1	73276318	FCXXKIPOXPDQAP-ZJNKKJKGSA-N	482.614	0.880	30	40	JCEB	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21	105155456	LBRPLJCNRZUXLS-KBKSEZMZSA-N	498.532	0.473	30	40	JCEB	biogenic,in-vitro
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@@H]12	2168248	CYDMQBQPVICBEU-OZWUOJCZSA-N	478.885	0.439	30	40	JCEB	
CC(=O)c1cccc(NC(=O)/C(=N\NC(=S)NN)[C@@H]2C(=O)Nc3ccccc3[S@@]2=O)c1	17216042	WVYWHZLYGILTDO-LPOIBSRKSA-N	458.525	0.650	30	40	JCEB	
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@H]12	255977796	HXPZLYXFFSKHJA-OBCFKVNKSA-N	464.858	0.108	30	40	JCEB	
Cc1c(C#N)c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n(C[C@H]2CCCO2)c1C	22801139	LKOKQMCOVVPOLG-RTBURBONSA-N	463.604	0.899	30	40	JCEB	
COCCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)NCCOC	100572893	STQJBAYKROBKRZ-HSMGORCGSA-N	467.494	0.813	30	40	JCEB	
O=C(/C=C/c1ccc(Cl)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	35405088	BPVXATHZOJEZKG-FIQPYODISA-N	452.843	0.826	30	40	JCEB	
COC(=O)/C(=N\O)[C@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)O	17211554	KMFZEIBLKQAYCS-XDFUXBNQSA-N	450.809	0.195	30	40	JCEB	
COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(=O)O)c1OC	9310222	VKBYRYCARASYFC-LPYMAVHISA-N	473.490	0.706	30	40	JCEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2)c1=O	31751583	ILXRHOIBLDPRJE-LJQANCHMSA-N	497.508	0.424	30	40	JCEB	
NC(=O)C[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	12883395	VVBVAEWBKUGQOY-LHMSQDLFSA-N	454.391	0.855	30	40	JCEB	biogenic
N#Cc1c(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n[nH]c1N	9715144	QRVUVXMVLAUNMF-UHFFFAOYSA-N	474.543	0.784	30	40	JCEB	
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3C[C@H]12	4552238	FZYOHMSABALXDR-FUWXVYQXSA-N	460.870	0.326	30	40	JCEB	
CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	245239297	HKXIPGPOUUKMAQ-ASQJLTSKSA-N	451.428	0.894	30	40	JCEB	
COc1ccc(OCCS(=O)(=O)[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O)cc1	104181734	KVYCFKPRCCKGDX-OAHLLOKOSA-N	460.548	0.200	30	40	JCEB	
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@@H]12	255977795	HXPZLYXFFSKHJA-HEOLAMTRSA-N	464.858	0.108	30	40	JCEB	
Nc1nc2c(nc(N/N=C/c3ccc(Cl)cc3Cl)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	33777568	QJCCTNWLCPVYAP-VPFDMNRUSA-N	470.273	0.066	30	40	JCEB	
CCOC(=O)c1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1[N+](=O)[O-]	100335649	MDWAUGBOVGJDHG-UHFFFAOYSA-N	454.479	0.530	30	40	JCEB	
C=CCOC[C@H](O)Cn1c(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)nc2c1c(=O)n(C)c(=O)n2C	10386426	VWQGRKDEJMHHJU-IGLGXECQSA-N	473.446	0.610	30	40	JCEB	
C=CCOc1c(OC)cccc1C(C1C(=O)N(C)C(=O)N(C)C1=O)C1C(=O)N(C)C(=O)N(C)C1=O	8925778	WVARXZNIQNNNHL-UHFFFAOYSA-N	486.481	0.677	30	40	JCEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1=O	24965602	KBTCVLKQKBYGAY-UHFFFAOYSA-N	471.948	0.150	30	40	JCEB	
N#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c1	575421430	ICJPHFIVCFZUSA-QWRGUYRKSA-N	460.748	0.489	30	40	JCEB	
Cc1c(C#N)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)n(C[C@@H]2CCCO2)c1C	22801133	LKOKQMCOVVPOLG-OALUTQOASA-N	463.604	0.899	30	40	JCEB	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCO)cc1	585672485	OPGOVMSKPDWRRQ-UHFFFAOYSA-N	480.576	0.792	30	40	JCEB	
CC1=C(C2=C(C)[C@H](C(C)C)C3=C(C(=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)C2=C([C@H]1C(C)C)[C@H](O)[C@H](O)C2=O	8681782	LFMNTVHGZGHXGV-CQIZUBSZSA-N	474.550	0.115	30	40	JCEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@H]1NC(=O)c1ccccc1	245333821	AWKOFTKVHGUFBN-XLIFZOOWSA-N	451.497	0.592	30	40	JCEB	
CC(C)(O)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	72320159	NXKBQUXBPMOHPK-MLXSIWSOSA-N	496.641	0.825	30	40	JCEB	biogenic,in-vitro
COc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C	5811676	ZEZPEGRFFYKSBS-DLQWRZRRSA-N	496.473	0.034	30	40	JCEB	
N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccc(F)cc1	33738745	PAWLQBSTIWUKKT-XITLWQRKSA-N	479.537	0.385	30	40	JCEB	
CS(=O)(=O)OC[C@@H](NC(=O)c1ccccc1)[C@H](COS(C)(=O)=O)NC(=O)c1ccccc1	104051082	KCXORIFQELEYCE-HDICACEKSA-N	484.552	0.536	30	40	JCEB	
Cc1ccc(OC[C@@H](O)Cn2c(N/N=C3\C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1	9110771	JKRKSUIAHAAKQL-AWEZNQCLSA-N	489.492	0.940	30	40	JCEB	
COc1cc(/C=N\Nc2nnc3c(=O)[nH]c(O)nc3n2)cc(I)c1O	31939389	HWHASBQJQNZQGJ-TVPGTPATSA-N	455.172	0.579	30	40	JCEB	
O=C(c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ncccn2)CC1	67335333	SJIFEYAYZRJACF-SJORKVTESA-N	458.569	0.929	30	40	JCEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	30664225	AOQLZOKRXLOBNL-IRXDYDNUSA-N	466.560	0.834	30	40	JCEB	
Nc1nc2c(nc(N/N=C/c3ccc(Cl)cc3Cl)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16384860	QJCCTNWLCPVYAP-KQGMUBKPSA-N	470.273	0.066	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O	9302287	FFTVPQUHLQBXQZ-LKAKZKOMSA-N	457.483	0.030	30	40	JCEB	biogenic
COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COC(C)C)ccc1O	9849175	MLHCLWKAFRKURT-DKNGMTOASA-N	460.491	0.380	30	40	JCEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])N1CCOCC1	409407140	LCZGKXNLMUJYJP-HZVDNRATSA-N	454.439	0.973	30	40	JCEB	
C/C(O)=N\c1ccc(NC(=O)C[C@H]2C(O)=NCCN2C(=O)CN2CCN(CCO)CC2)cc1	22933511	ZUQBBAXMJSMDML-IBGZPJMESA-N	460.535	0.400	30	40	JCEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@@H]1NC(=O)c1ccccc1	33921377	AWKOFTKVHGUFBN-VDRZXAFZSA-N	451.497	0.592	30	40	JCEB	
NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2/C=C2\S/C(=N/CC(=O)O)NC2=O)cc1	16779088	FGZRFWTYCVEPDL-SXGWCWSVSA-N	490.519	0.996	30	40	JCEB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1	2691610	BAUJGOMRSMPCSN-QZTJIDSGSA-N	494.620	0.796	30	40	JCEB	
COc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(/C)C(C)=O)c(=O)n1C	104277278	ZEZPEGRFFYKSBS-HEJLASRESA-N	496.473	0.034	30	40	JCEB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	5029663	HNHPFZJATYETFS-MERXZDIISA-N	497.478	0.927	30	40	JCEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1SCCO	32124825	LDXQYKOSHIIGPG-STZFKDTASA-N	490.546	0.983	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@H]1C[C@@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	19868839	DYKFCLLONBREIL-OLQLPNTFSA-N	457.483	0.187	30	40	JCEB	in-vitro
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1	9230258	HVFLCNVBZFFHBT-VEHGQVBJSA-O	481.580	0.055	30	40	JCEB	
CC(C)[C@H](NC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)N[C@H](C(=O)O)C(C)C)cc1)C(=O)O	20503717	GIRZSOICQMUWHA-GJZGRUSLSA-N	472.520	0.897	30	40	JCEB	
Nc1nc2c(nc(N/N=C/c3ccc(Cl)cc3Cl)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16384857	QJCCTNWLCPVYAP-TZAGHHAKSA-N	470.273	0.066	30	40	JCEB	
COc1cc(/C=N/NC(N)=S)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	4195831	WKXRPXJVBXDTPU-LPYMAVHISA-N	474.547	0.513	30	40	JCEB	
COc1ccc(C=NN2CN([C@H](CC(N)=O)C(=O)O)P(Nc3ncccn3)NC2=N)cc1OC	301054450	OUXRYEGHFLCGKY-BCTWOLBCSA-N	489.433	0.595	30	40	JCEB	
COCCn1c(N/N=C/c2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	8818018	AFXRCIZOTYRZNO-UFWORHAWSA-N	467.280	0.992	30	40	JCEB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O	38811551	FENOOCYBEBBYIR-KBJBKKHLSA-N	476.442	0.679	30	40	JCEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1	23731003	MDFCTJXAWXFSRE-UHFFFAOYSA-N	474.543	0.150	30	40	JCEB	
NCCO/N=C(\CCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(F)(F)F)cc1	77287191	BFHCANBAKJDDQR-PCTIKJEGSA-N	480.436	0.464	30	40	JCEB	in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c1=O	9125087	KSJSLGRDVAJVAR-UHFFFAOYSA-N	483.934	0.086	30	40	JCEB	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	70691790	WSBAGDDNVWTLOM-HIHWNOAMSA-N	496.641	0.825	30	40	JCEB	biogenic
CO[C@H]1[C@@H](C=[N+]([O-])[C@@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@H]2[C@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21	104207412	QUHLWOGFEFRZHY-HJVNFEKPSA-N	459.492	0.855	30	40	JCEB	
N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OC[C@H](O)CO)cc1	34271593	NTRKMGDUWYBLMS-GFCCVEGCSA-N	451.915	0.094	30	40	JCEB	in-vitro
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	36384990	BUEDBKQUZSMMTP-HXUWFJFHSA-N	494.639	0.823	30	40	JCEB	
O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCCN1CCOCC1	20354763	BQAGRIUUMGXBNU-ROUUACIJSA-N	452.602	0.557	30	40	JCEB	
CO[C@H]1[C@@H](C=[N+]([O-])[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)O[C@H]2OC(C)(C)O[C@@H]21	104207402	QUHLWOGFEFRZHY-ULUNUWKISA-N	459.492	0.855	30	40	JCEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)c1=O	19318022	YVLPNTCZSZPNGO-GOSISDBHSA-N	456.499	0.925	30	40	JCEB	
O=C(Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ncccn2)CC1	71328680	AYCSCEZICRTNBJ-MSOLQXFVSA-N	472.596	0.857	30	40	JCEB	
CN(C)S(=O)(=O)c1ccc2c(c1)C(=NNC(N)=S)c1cc(S(=O)(=O)N(C)C)ccc1-2	2690016	WVKGHWURLOSGNO-UHFFFAOYSA-N	467.598	0.753	30	40	JCEB	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	256498681	GMFLGNRCCFYOKL-FEDMBBMBSA-N	496.641	0.969	30	40	JCEB	
Nc1ncnc2c1nc(N/N=C/c1ccc(Br)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	8818417	NURMOILNLGAJAV-AMJCTQNPSA-N	464.280	0.229	30	40	JCEB	biogenic
C=C1[C@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)CCC[C@]43C)(C2)[C@H]1O	100357009	TWSDOHLZVPXATD-ALLHWGCHSA-N	496.597	0.384	30	40	JCEB	
COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COC(C)C)ccc1O	9849174	MLHCLWKAFRKURT-BMZJSHLCSA-N	460.491	0.380	30	40	JCEB	
C=CCOC[C@@H](O)Cn1c(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)nc2c1c(=O)n(C)c(=O)n2C	10386423	VWQGRKDEJMHHJU-SZLQNZIFSA-N	473.446	0.610	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2cccc(-n3cnnn3)c2)CC1	14164287	YOZWWVOCMVEJEM-UHFFFAOYSA-N	453.484	0.446	30	40	JCEB	
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2I)[C@H](OC(C)=O)[C@@H]1OC(C)=O	77301291	ZCKJMOSDZVYMCR-RGCMKSIDSA-N	477.211	0.683	30	40	JCEB	in-vitro
CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@H]2C(=NO)[C@H]3[C@@H](C(=O)OCC)[C@@H](C(=O)OCC)[C@@H]3C(=NO)[C@H]12	37250100	GUAKCDNDHNZMAY-XHJURHDUSA-N	482.486	0.870	30	40	JCEB	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@H]12	198557874	DHPRQBPJLMKORJ-RCFGLVNLSA-N	478.885	0.282	30	40	JCEB	in-vitro
CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@H](CS(=O)(=O)O)[C@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1	1616185014	VFGMQJPLRWLTQM-ZANMGGFASA-N	492.502	0.730	30	40	JCEB	biogenic,in-vitro
C=C1[C@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CCC[C@]43C)(C2)[C@H]1O	245240812	TWSDOHLZVPXATD-FFDQVQJZSA-N	496.597	0.384	30	40	JCEB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CC1	14850071	KPWOVUIIIBHLKH-UHFFFAOYSA-N	465.557	0.387	30	40	JCEB	
C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13130590	CMCMKPKFOTVXHA-MRXNPFEDSA-N	489.536	0.961	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1	9581870	AAZMQIJNADPBSE-UHFFFAOYSA-N	459.528	0.646	30	40	JCEB	
COC(=O)[C@@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	16030502	KZEZYORMOMYIGZ-CVEARBPZSA-N	466.495	0.471	30	40	JCEB	biogenic
CC(=O)c1cccc(NC(=O)/C(=N/NC(=S)NN)[C@@H]2C(=O)Nc3ccccc3[S@@]2=O)c1	104297088	WVYWHZLYGILTDO-TZIBCEGNSA-N	458.525	0.650	30	40	JCEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	247823582	DYNSMQWMUMIXJH-UJMXGEILSA-N	474.484	0.867	30	40	JCEB	biogenic
C=CCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	9233090	QOLPBFNYCIQHLN-FXFXYLOPSA-N	491.504	0.896	30	40	JCEB	
CON=C(C(=O)NC1=C([O])N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	1560407501	IUZHWBYLCVXECQ-CQSZACIVSA-N	454.466	0.082	30	40	JCEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4565725	DYNSMQWMUMIXJH-SWBPCFCJSA-N	474.484	0.867	30	40	JCEB	
CC(C)(O)[C@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	72320161	NXKBQUXBPMOHPK-ZHMUISTKSA-N	496.641	0.825	30	40	JCEB	biogenic,in-vitro
N#Cc1cccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c1	575421428	ICJPHFIVCFZUSA-GHMZBOCLSA-N	460.748	0.489	30	40	JCEB	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	70691791	WSBAGDDNVWTLOM-HPQCUXLYSA-N	496.641	0.825	30	40	JCEB	biogenic
N#Cc1ccc(S(=O)(=O)N2CCN(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)CC2)cc1	23763599	CTGSZPDABZKTTD-UHFFFAOYSA-N	491.595	0.468	30	40	JCEB	
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1	8582322	HVFLCNVBZFFHBT-OOVFOTKISA-O	481.580	0.055	30	40	JCEB	
C=C[C@]1(C)C[C@@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	72320376	IWDKJDOUWOTZPS-UQDWVQMYSA-N	452.500	0.847	30	40	JCEB	biogenic,in-vitro
CC1(C)O[C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H](OCc3ccccc3)[C@@H]2O1	309738114	REPCZRIZHPZZRA-ARFHVFGLSA-N	466.530	0.771	30	40	JCEB	
Cc1c(C#N)c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n(C[C@@H]2CCCO2)c1C	22801128	LKOKQMCOVVPOLG-MOPGFXCFSA-N	463.604	0.899	30	40	JCEB	
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1	255977579	HVFLCNVBZFFHBT-GUYCJALGSA-O	481.580	0.055	30	40	JCEB	
CS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1OS(C)(=O)=O	73241967	HFBCERYJWAHIRX-SQWLQELKSA-N	487.512	0.104	30	40	JCEB	
CC1(C)O[C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H](OCc3ccccc3)[C@H]2O1	309738123	REPCZRIZHPZZRA-OWCLPIDISA-N	466.530	0.771	30	40	JCEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1=O	22068822	PBZLHZCRGZRHJD-UHFFFAOYSA-N	453.499	0.421	30	40	JCEB	
CS(=O)(=O)OC[C@H](NC(=O)c1ccccc1)[C@H](COS(C)(=O)=O)NC(=O)c1ccccc1	104051091	KCXORIFQELEYCE-ROUUACIJSA-N	484.552	0.536	30	40	JCEB	
COc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C	5811677	ZEZPEGRFFYKSBS-VYNCQSJSSA-N	496.473	0.034	30	40	JCEB	
O=C(CCOCCOCCOCCON1C(=O)c2ccccc2C1=O)ON1C(=O)CCC1=O	1777699075	OWAQXTSIBSTPOX-UHFFFAOYSA-N	464.427	0.261	30	40	JCEB	
CCN1C(=O)C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N(CC)C1=S	3180262	WCUFMOFZIBCFJS-UHFFFAOYSA-N	453.546	0.471	30	40	JCEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](CO)[C@@H](O)[C@H]1O	252448915	VTBNNXOVYKQMGP-MZHZMMKMSA-N	469.494	0.206	30	40	JCEB	
O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	102592244	GIGOBDSHHQSVGT-CALCHBBNSA-N	490.538	0.814	30	40	JCEB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cccc(C#N)c3)[C@@H]2SC1	9944314	ADRAGNHMOARJJD-LRDDRELGSA-N	457.497	0.226	30	40	JCEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\Nc2ncnc3[nH]cnc23)cc1	104376134	VIOLWSFVSWPFLO-KSEXSDGBSA-N	497.559	0.558	30	40	JCEB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)CCC#N	36185858	KESMLNKHAUZUCT-BMIGLBTASA-N	452.316	0.936	30	40	JCEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	100154662	HXQPOLZJTXJIJS-XTCZOSOJSA-N	478.885	0.282	30	40	JCEB	
C=CCn1c(C2CC2)nn(CN2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1=S	14282829	SRIZSBNWAYGDJB-UHFFFAOYSA-N	465.605	0.879	30	40	JCEB	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@@H]12	90424177	CYDMQBQPVICBEU-YGICBHAUSA-N	478.885	0.439	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1	39969245	GCFRPOAKQSOZHW-UHFFFAOYSA-N	471.451	0.907	30	40	JCEB	
Nc1ncnc2c1nc(N/N=C/c1ccc(Br)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740494	NURMOILNLGAJAV-ZHEUILPTSA-N	464.280	0.229	30	40	JCEB	
C=C[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38139466	LBRPLJCNRZUXLS-GZPCYJPDSA-N	498.532	0.473	30	40	JCEB	biogenic,in-vitro
Nc1ncnc2c1nc(N/N=C/c1ccc(Br)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	10004134	NURMOILNLGAJAV-LWCXZCPUSA-N	464.280	0.229	30	40	JCEB	
C=CCOC[C@H](O)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	9849177	NYXCQMPAXXQIOY-GOSISDBHSA-N	484.557	0.332	30	40	JCEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2C#N)C1	9373603	LFXYBUBPOGYXBB-LLVKDONJSA-N	470.511	0.674	30	40	JCEB	
Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	10054604	URYQIDJAHZIWFD-UHFFFAOYSA-N	495.565	0.782	30	40	JCEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1=O	22284756	MLNDGCPGHMRGHB-UHFFFAOYSA-N	471.539	0.665	30	40	JCEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@H]1NC(=O)c1ccccc1	245333816	AWKOFTKVHGUFBN-GQUPQBGVSA-N	451.497	0.592	30	40	JCEB	
C=C1[C@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)CCC[C@]43C)(C2)[C@H]1O	245240814	TWSDOHLZVPXATD-XBBYFQOSSA-N	496.597	0.384	30	40	JCEB	
C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)C[C@H](O)[C@H](O)[C@@]3(C)CO[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C1	73409955	OGWGSXSVNPTIPG-BNXYGETISA-N	496.597	0.972	30	40	JCEB	
O=C(O)CSC1=C(SCC(=O)O)C(=O)C(SCC(=O)O)=C(SCC(=O)O)C1=O	8417358	UHYAMQHNYHIPBZ-UHFFFAOYSA-N	468.508	0.833	30	40	JCEB	
O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2	9296496	PVMIORQRBRXPHZ-RGVLZGJSSA-N	458.435	0.628	30	40	JCEB	
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@@]21O[C@@H]2CC(C(=O)OC)=C[C@H](O)[C@H]2OC1=O	1772591893	UERHKENXDNOUAG-HFLIFJRFSA-N	488.489	0.773	30	40	JCEB	
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@@]21O[C@@H]2CC(C(=O)OC)=C[C@H](O)[C@@H]2OC1=O	1772591892	UERHKENXDNOUAG-AFVNCUPBSA-N	488.489	0.773	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)CC1	18039291	DJMFBCOLXLPIQI-UHFFFAOYSA-N	467.507	0.485	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1	13015318	GWEZMXDRLZJLML-UHFFFAOYSA-N	456.480	0.550	30	40	JCEB	
COC(=O)/C=C(/c1ccc([N+](=O)[O-])cc1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O	104394364	ZUDSBOJGEWZBBZ-QINSGFPZSA-N	466.490	0.363	30	40	JCEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO	252505055	IWDKJDOUWOTZPS-FVVJKTRYSA-N	452.500	0.847	30	40	JCEB	biogenic,in-vitro
C=C1[C@H](O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3	68568690	TWSDOHLZVPXATD-QITIODQYSA-N	496.597	0.384	30	40	JCEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Cl)=C/c1ccc([N+](=O)[O-])cc1)n2C[C@H](O)CO	2317272	UVBNXCPWGFXOJA-AAQSAXBBSA-N	463.838	0.362	30	40	JCEB	
CCOC(=O)CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCC(=O)OCC	8399509	ITFIMZSQTPYEAS-UHFFFAOYSA-N	460.274	0.886	30	40	JCEB	
C=CCn1c(SCC(=O)N(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)nc2ccsc2c1=O	12642339	HFBRASQWCYQTPD-ZDUSSCGKSA-N	484.625	0.888	30	40	JCEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	30664228	AOQLZOKRXLOBNL-IAGOWNOFSA-N	466.560	0.834	30	40	JCEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](CO)[C@H](O)[C@H]1O	252448913	VTBNNXOVYKQMGP-IVBBIFGESA-N	469.494	0.206	30	40	JCEB	
N#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)c1	575421429	ICJPHFIVCFZUSA-MNOVXSKESA-N	460.748	0.489	30	40	JCEB	
COc1c(/C=C/C(=O)c2c(O)n(C)c(=O)n(C)c2=O)c(CCN(C)C(C)=O)cc2c1OCO2	12877384	CSTHFKXEPRMPQL-VOTSOKGWSA-N	459.455	0.444	30	40	JCEB	biogenic
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COC(C)C)c1ccc([N+](=O)[O-])cc1	9144902	ZYNJRGMSYHBVKT-AQXNZCSYSA-N	459.463	0.954	30	40	JCEB	
C=CCOC[C@@H](O)Cn1c(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	9849182	JQIOUZVLHUZJPR-OHHQFBAHSA-N	471.474	0.742	30	40	JCEB	
C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]12	78832372	RNIADBXQDMCFEN-BMWPDRKBSA-N	476.869	0.059	30	40	JCEB	
C=CCn1c(SCC(=O)N(CC)CC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccsc2c1=O	12642324	HFBRASQWCYQTPD-CYBMUJFWSA-N	484.625	0.888	30	40	JCEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H]2C(=[N+]([O-])O)c3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]1[C@H]2[N+](=O)[O-]	104157295	QFKBWNKLBCTXAF-UZWIWUQPSA-N	482.314	0.338	30	40	JCEB	
COC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C	136885685	KZEZYORMOMYIGZ-HZPDHXFCSA-N	466.495	0.471	30	40	JCEB	
COc1ccc(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1S(N)(=O)=O	19611779	MRMOQVHGNOCZFY-FSJBWODESA-N	479.467	0.994	30	40	JCEB	
O=C[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O[C@H](O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O	256015459	ZFTDWXNWWOYVDC-DKGXUQLFSA-N	456.488	0.851	30	40	JCEB	
CS(=O)(=O)OC[C@@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1OS(C)(=O)=O	73241968	HFBCERYJWAHIRX-OFQRWUPVSA-N	487.512	0.104	30	40	JCEB	
CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2ccccc2C#N)c(=O)[nH]c1=O	13006035	YPSIOTOSNCWSHB-UHFFFAOYSA-N	473.486	0.392	30	40	JCEB	
CN1C(=O)C(C(c2ccc(C#N)cc2)C2C(=O)N(C)C(=S)N(C)C2=O)C(=O)N(C)C1=S	9944291	CHPOTKFRPBAZGZ-UHFFFAOYSA-N	457.537	0.305	30	40	JCEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)CC2)cc1	36384991	BUEDBKQUZSMMTP-FQEVSTJZSA-N	494.639	0.823	30	40	JCEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12	43769566	CYDMQBQPVICBEU-UJJIFHMVSA-N	478.885	0.439	30	40	JCEB	biogenic
Cn1c(=O)c2c(nc(N/N=C3/C(=O)Nc4ccccc43)n2C[C@H](O)COc2ccccc2)n(C)c1=O	9292734	KYPAFFAYRRXPMV-AWEZNQCLSA-N	489.492	0.642	30	40	JCEB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)CCC#N	36185860	KESMLNKHAUZUCT-MEBBXXQBSA-N	452.316	0.936	30	40	JCEB	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	105426721	XTMCUUVQSGQNSI-LXTOUSOVSA-N	452.500	0.845	30	40	JCEB	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@@H](/N=C/c2ccccc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	68602985	HKXIPGPOUUKMAQ-ATVGJJIXSA-N	451.428	0.894	30	40	JCEB	
C/C(=N/NC(N)=S)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	4046038	SJRJXKOCFMVACP-WGARJPEWSA-N	457.564	0.846	30	40	JCEB	
C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)C[C@H](O)[C@H](O)[C@@]3(C)CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1	73276322	FCXXKIPOXPDQAP-GLVXMYJPSA-N	482.614	0.880	30	40	JCEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	8969970	QOLPBFNYCIQHLN-QIPRVMPFSA-N	491.504	0.896	30	40	JCEB	
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12	137643649	HXPZLYXFFSKHJA-PCTQSLDASA-N	464.858	0.108	30	40	JCEB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	9515010	MNGBYAFNEPAHLK-HNNXBMFYSA-N	487.563	0.518	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	19800831	DYKFCLLONBREIL-DCCRXGOGSA-N	457.483	0.187	30	40	JCEB	biogenic,in-vitro
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	36372473	DYKFCLLONBREIL-WTIUCFQTSA-N	457.483	0.187	30	40	JCEB	biogenic,in-vitro
Cc1cccc(OC[C@H](O)Cn2c(N/N=C3\C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)c1	9110693	JJIOCJVEEROLFP-CQSZACIVSA-N	489.492	0.940	30	40	JCEB	
COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCCc2ccc(OC)c(OC)c2)n(-c2ccccc2)c1=O	12273829	DECZYPHDFFVWFF-HSVWJNBRSA-N	493.541	0.903	30	40	JCEB	
COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NN=C1C(=O)NC(=S)NC1=O	9508650	DWTHQDARFLIKJH-UHFFFAOYSA-N	463.497	0.803	30	40	JCEB	
COc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(/C)C(C)=O)c(=O)n1C	104277283	ZEZPEGRFFYKSBS-LOAPTHRGSA-N	496.473	0.034	30	40	JCEB	
C=CCOC[C@H](O)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	9849213	VAUFGUFGCMLJQT-QGZVFWFLSA-N	470.530	0.322	30	40	JCEB	
C[C@@H]1CC(=O)C2=C3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)[C@H](O)[C@@H]3OC(=O)[C@@H]4CCCN4[C@@]23C1	1772591891	UANOCECAKHMKHF-VBNQGVMGSA-N	455.463	0.152	30	40	JCEB	
C[C@@H]1CC(=O)C2=C3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)[C@H](O)[C@@H]3OC(=O)[C@H]4CCCN4[C@]23C1	1772591888	UANOCECAKHMKHF-BZCRLQMUSA-N	455.463	0.152	30	40	JCEB	
CSc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)[nH]1	5545612	BHIGAJQJWPZXJF-YCIAMONTSA-N	498.514	0.737	30	40	JCEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)c1ccc(Cl)cc1	101254433	IEODXZXRDPARKL-XCPNYQNWSA-N	472.885	0.555	30	40	JCEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@@H]1NC(=O)c1ccccc1	33921376	AWKOFTKVHGUFBN-WVXKDWSHSA-N	451.497	0.592	30	40	JCEB	
C/C(CN1C(=O)c2ccccc2S1(=O)=O)=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	57407606	PRRKQRRCYCBDTC-VCHYOVAHSA-N	453.458	0.875	30	40	JCEB	
Cc1ccc(S(=O)(=O)/N=C(\O)C2(Br)S(=O)(=O)OCCOS2(=O)=O)cc1	1633785	HNOGECDIDSCQNM-UHFFFAOYSA-N	478.320	0.395	30	40	JCEB	
CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@@H]2C(=NO)[C@H]3[C@H](C(=O)OCC)[C@H](C(=O)OCC)[C@@H]3C(=NO)[C@H]12	37250107	GUAKCDNDHNZMAY-CJVQPZESSA-N	482.486	0.870	30	40	JCEB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O/N=C1/C(=O)N(Cc2ccccc2)c2ccc(C)cc21	10271814	VTBNNXOVYKQMGP-NSORREAQSA-N	469.494	0.206	30	40	JCEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1=O	10855354	WHIHAWZQQBZCGH-UHFFFAOYSA-N	485.566	0.313	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCN(CC(=O)NC3CC3)CC2)CC1	35362799	XAGSDGBJFWMZGM-UHFFFAOYSA-N	459.572	0.382	30	40	JCEB	
Oc1ccccc1/C=N/NC(=S)NN1CCN(NC(=S)N/N=C/c2ccccc2O)CC1	8618731	GQDKWLJNCQALOS-JFMUQQRKSA-N	472.600	0.842	30	40	JCEB	
Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)n(C[C@@H]2CCCO2)c1C	22805552	BKHPVTZNCKGJCK-FQEVSTJZSA-N	472.590	0.571	30	40	JCEB	
O=C(Cc1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ncccn2)CC1	71328682	AYCSCEZICRTNBJ-QZTJIDSGSA-N	472.596	0.857	30	40	JCEB	
O=C(/C=C\c1ccc(Cl)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	37246188	BPVXATHZOJEZKG-LYSHIOJGSA-N	452.843	0.826	30	40	JCEB	
C=CCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1[C@H]1CCS(=O)(=O)C1	8937677	OLANHRAQUSKWNI-AWEZNQCLSA-N	481.600	0.646	30	40	JCEB	
CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	245239298	HKXIPGPOUUKMAQ-GOXMPPCLSA-N	451.428	0.894	30	40	JCEB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1cccc(C#N)c1	3450939	LIADCRCCFFNTHM-UHFFFAOYSA-N	467.481	0.797	30	40	JCEB	
O=C1Nc2ccccc2/C1=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CCO)CC1	59489826	ZOKKRVNAMRDBAL-UHFFFAOYSA-N	474.499	0.662	30	40	JCEB	
CN(C)[C]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12	1560411619	RMSMJQIIBNFYRM-XNTZJVAYSA-N	456.475	0.350	30	40	JCEB	
CC(=O)c1cccc(NC(=O)/C(=N/NC(=S)NN)[C@H]2C(=O)Nc3ccccc3[S@@]2=O)c1	104297092	WVYWHZLYGILTDO-VNBNTKISSA-N	458.525	0.650	30	40	JCEB	
O=C[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O[C@H](O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@H]2[C@H]1O	256015461	ZFTDWXNWWOYVDC-UKOICJDOSA-N	456.488	0.851	30	40	JCEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1=O	19318055	HDONTGPBGQEHPZ-FQEVSTJZSA-N	456.499	0.828	30	40	JCEB	
C=CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	8628650	BZCNWOSOHAOTMX-OAHLLOKOSA-N	480.485	0.825	30	40	JCEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	39945493	DYNSMQWMUMIXJH-PXTPFGJHSA-N	474.484	0.867	30	40	JCEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1	12909630	JJJAQLUPPKGHQP-QGZVFWFLSA-N	468.601	0.995	30	40	JCEB	
COCCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)N1CCOCC1	102547924	AIVCFYHYYCCKDF-MQIZRQQTSA-N	479.505	0.910	30	40	JCEB	
C=CCOC[C@@H](O)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	9849176	NYXCQMPAXXQIOY-SFHVURJKSA-N	484.557	0.332	30	40	JCEB	
C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@@]23OC(=O)C(COC)=C13	31162787	HOMCMRVLJZABGH-IRUQYQAUSA-N	496.509	0.646	30	40	JCEB	biogenic,in-vitro
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS	71254563	GTRZIOCTKZBYHK-UHFFFAOYSA-N	488.640	0.712	30	40	JCEB	
CC1=C(C2=C(C)[C@@H](C(C)C)C3=C(C(=O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)C2=C([C@H]1C(C)C)[C@@H](O)[C@@H](O)C2=O	254010566	LFMNTVHGZGHXGV-IJBHLDIKSA-N	474.550	0.115	30	40	JCEB	
COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)n(-c2ccccc2)c1=O	9076100	DECZYPHDFFVWFF-KJLWTOSRSA-N	493.541	0.903	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2C[C@@H]2CCCO2)CC1	9512727	HYGMYXCAXDHOHB-INIZCTEOSA-N	477.572	0.349	30	40	JCEB	
COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	20111298	KZEZYORMOMYIGZ-HOTGVXAUSA-N	466.495	0.471	30	40	JCEB	biogenic
CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@H]12	137644074	HXPZLYXFFSKHJA-LLGWDFPLSA-N	464.858	0.108	30	40	JCEB	
C=C[C@@]1(C)C[C@@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	72320378	IWDKJDOUWOTZPS-KEOCFXJBSA-N	452.500	0.847	30	40	JCEB	biogenic,in-vitro
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12	198711495	GUXHBMASAHGULD-KXPGYZOPSA-N	464.858	0.108	30	40	JCEB	investigational
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@@]21O[C@@H]2CC(C(=O)OC)=C[C@@H](O)[C@@H]2OC1=O	1772591894	UERHKENXDNOUAG-XBTXEVHFSA-N	488.489	0.773	30	40	JCEB	
NNC(=S)N/N=C(/C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O	18203457	PXVGUYQJPBPWHI-OEAKJJBVSA-N	471.415	0.832	30	40	JCEB	
COCc1cc(C)n(CC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)c(=O)c1C#N	9096067	BNTFLKZMXZNDGP-UHFFFAOYSA-N	473.555	0.895	30	40	JCEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1CCN([C@H]2CCS(=O)(=O)C2)CC1	12909634	JJJAQLUPPKGHQP-KRWDZBQOSA-N	468.601	0.995	30	40	JCEB	
C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1[C@@H]1CCS(=O)(=O)C1	8898960	RBSSBUANEXXGMS-SNVBAGLBSA-N	466.545	0.108	30	40	JCEB	
C=C1[C@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CCC[C@]43C)(C2)[C@H]1O	245240813	TWSDOHLZVPXATD-GXIJNHGHSA-N	496.597	0.384	30	40	JCEB	
CN(C)/C=N/S(=O)(=O)c1ccc(NC(=O)CSc2nnc(NS(C)(=O)=O)s2)cc1	8857455	ZBLFGLBGMQXCQY-OQLLNIDSSA-N	478.603	0.919	30	40	JCEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)c1=O	19318020	YVLPNTCZSZPNGO-SFHVURJKSA-N	456.499	0.925	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)/C(=C(\N)O)C(=O)[C@@]3(O)C(=O)C1=C2O	100409820	CUJCFMVUUMIFDR-NNQQPRJISA-N	457.483	0.030	30	40	JCEB	in-vitro
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@@H]1C(=C)CO	252463735	XTMCUUVQSGQNSI-SQIVEWABSA-N	452.500	0.845	30	40	JCEB	biogenic,in-vitro
NC(=O)C[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	9059083	VVBVAEWBKUGQOY-WPZPTPNYSA-N	454.391	0.855	30	40	JCEB	biogenic
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2C(=[N+]([O-])O)c3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H]1[C@H]2[N+](=O)[O-]	104157291	QFKBWNKLBCTXAF-JYYRZZBQSA-N	482.314	0.338	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O	6507058	FFTVPQUHLQBXQZ-PYOFKWECSA-N	457.483	0.030	30	40	JCEB	biogenic
N=C(N/N=C\c1ccc(O)c(S(=O)(=O)O)c1)C(=N)N/N=C\c1ccc(O)c(S(=O)(=O)O)c1	104369789	MINBCDKYDQCJNX-DWVBSFERSA-N	484.472	0.093	30	40	JCEB	
O=C(Cc1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCCN1CCOCC1	20354764	BQAGRIUUMGXBNU-QZTJIDSGSA-N	452.602	0.557	30	40	JCEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](CO)[C@H](O)[C@@H]1O	252448916	VTBNNXOVYKQMGP-WGRRRPEISA-N	469.494	0.206	30	40	JCEB	
CCOc1ccc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1S(=O)(=O)N1CCCC1	9951196	YXMURAOWBQJELN-UHFFFAOYSA-N	487.538	0.650	30	40	JCEB	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C	256498690	GMFLGNRCCFYOKL-OMUXFKOFSA-N	496.641	0.969	30	40	JCEB	
COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C	20111300	KZEZYORMOMYIGZ-JKSUJKDBSA-N	466.495	0.471	30	40	JCEB	biogenic
N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1C#N	23408623	APGTUKGWPCFMBF-UHFFFAOYSA-N	465.495	0.755	30	40	JCEB	
C/C(=N\Nc1nnc(C)n1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	13549170	DNFOAOXSWQUPJX-RWPZCVJISA-N	494.564	0.738	30	40	JCEB	
N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1C#N	25500142	MXHHFVWXKUEZPR-UHFFFAOYSA-N	452.456	0.892	30	40	JCEB	
CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	1560410726	JOSKEPJFBFDTPN-FVLHQSPCSA-N	486.501	0.277	30	40	JCEB	
C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cccc(S(N)(=O)=O)c1	62620954	XLAMKFSQAUKZKE-HNNXBMFYSA-N	477.568	0.983	30	40	JCEB	
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@H]12	4552236	FZYOHMSABALXDR-AGZKDWQHSA-N	460.870	0.326	30	40	JCEB	
C#CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	48303381	VUGREIBEJBESSI-UHFFFAOYSA-N	477.564	0.970	30	40	JCEB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1	2691612	BAUJGOMRSMPCSN-MSOLQXFVSA-N	494.620	0.796	30	40	JCEB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	14227585	RQPLGFXIYSAGBI-UHFFFAOYSA-N	464.525	0.361	30	40	JCEB	
O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	17969704	GIGOBDSHHQSVGT-IAGOWNOFSA-N	490.538	0.814	30	40	JCEB	
COc1ccc(-n2c(=O)/c(=C/c3cccs3)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)cc1	101651364	LAYYDXLVQMYGOC-XITLWQRKSA-N	496.614	0.921	30	40	JCEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1[C@@H]2N1C(=O)c1ccc(Cl)cc1	101254430	IEODXZXRDPARKL-UBORUMCTSA-N	472.885	0.555	30	40	JCEB	
COCCn1c(=O)/c(=C\c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)N1CCOCC1	16035709	HQHQCVZNKXUIOY-ZOUWJBNWSA-N	465.478	0.519	30	40	JCEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)c1=O)CCC2	14197310	KJAFMQPENQQDTM-UHFFFAOYSA-N	495.920	0.153	30	40	JCEB	
CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CCNC=C2C(=O)N(C)C(=O)N(C)C2=O)CC1	101728924	HMLZZVRTHJMYLK-UHFFFAOYSA-N	465.510	0.481	30	40	JCEB	
NC(=S)N/N=C1/C(=O)N(CCCCN2C(=O)/C(=N/NC(N)=S)c3ccccc32)c2ccccc21	100704296	BZYMTNYZGNVFES-RPCRKUJJSA-N	494.606	0.935	30	40	JCEB	
CS(=O)(=O)OC[C@@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@H]1OS(C)(=O)=O	1611092	HFBCERYJWAHIRX-IJEWVQPXSA-N	487.512	0.104	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)/C(=C(\N)O)C(=O)[C@@]3(O)C(=O)C1=C2O	255967965	CUJCFMVUUMIFDR-IZDGXVOGSA-N	457.483	0.030	30	40	JCEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4565724	DYNSMQWMUMIXJH-VYJAJWGXSA-N	474.484	0.867	30	40	JCEB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCCCCC(=O)ON1C(=O)CCC1=O	72400473	UVGHPGOONBRLCX-CKFHNAJUSA-N	454.549	0.996	30	40	JCEB	in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)c1=O	23297432	DQPQKFNDRBNUFB-MRXNPFEDSA-N	462.528	0.205	30	40	JCEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	6134581	AMVMSFFLTIWERT-UHFFFAOYSA-N	482.522	0.441	30	40	JCEB	
COc1cccc(NC(=O)CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	23038431	DTJBPKWFBPPJEZ-UHFFFAOYSA-N	485.566	0.970	30	40	JCEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c1	10025441	FGYLZPXIDYCOMU-UHFFFAOYSA-N	483.593	0.611	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(=O)/C(=C(\N)O)C(=O)[C@@]3(O)C(=O)C1=C2O	100409824	CUJCFMVUUMIFDR-WYYBVBQMSA-N	457.483	0.030	30	40	JCEB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cccc(C#N)c3)[C@H]2SC1	9944311	ADRAGNHMOARJJD-MLGOLLRUSA-N	457.497	0.226	30	40	JCEB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	9508788	WPJQJOAGGGDHPS-UHFFFAOYSA-N	462.553	0.955	30	40	JCEB	
COC(=O)/C(=N/O)[C@@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)O	5810019	KMFZEIBLKQAYCS-CLBHNAFJSA-N	450.809	0.195	30	40	JCEB	
COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(I)c1O	59488837	YPUNCERJTRLUHC-CNHKJKLMSA-N	484.254	0.736	30	40	JCEB	
CC(=O)c1cccc(NC(=O)/C(=N\NC(=S)NN)[C@H]2C(=O)Nc3ccccc3[S@@]2=O)c1	17216045	WVYWHZLYGILTDO-FIUFZYLSSA-N	458.525	0.650	30	40	JCEB	
Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(=O)c(C#N)c1C	19355025	XOVMHVUJWSGQDC-UHFFFAOYSA-N	487.538	0.426	30	40	JCEB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c2)CC1	9464006	WCGVBADZHXTGGT-NRFANRHFSA-N	464.544	0.751	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	19800830	DYKFCLLONBREIL-BJEQLJQGSA-N	457.483	0.187	30	40	JCEB	biogenic,in-vitro
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1	3871925	HVFLCNVBZFFHBT-WISACFTLSA-O	481.580	0.055	30	40	JCEB	in-man
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409407221	LUYMDPMKELYJJA-HZVDNRATSA-N	484.465	0.982	30	40	JCEB	
Cc1cc(=O)[nH]c(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C#N	12585918	QCQCVEANHHTSGG-UHFFFAOYSA-N	462.553	0.984	30	40	JCEB	
C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]12	199169700	RNIADBXQDMCFEN-DZZAAQMJSA-N	476.869	0.059	30	40	JCEB	
COC(=O)C(=O)[C@@H](/C(=N/N)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2nc1O	16957686	MNQWXMRVTCNVEM-XLDIVHTASA-N	495.408	0.122	30	40	JCEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12	14768423	CYDMQBQPVICBEU-CMYLWPPDSA-N	478.885	0.439	30	40	JCEB	biogenic
C/C(O)=N\c1ccc(NC(=O)C[C@@H]2C(O)=NCCN2C(=O)CN2CCN(CCO)CC2)cc1	22933514	ZUQBBAXMJSMDML-LJQANCHMSA-N	460.535	0.400	30	40	JCEB	
N=C(N)N/N=C1\C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1	5809188	GKYVNWFZOQVJKK-QIHSLCJDSA-N	454.359	0.470	30	40	JCEB	
N#Cc1cc(C#N)c(SCC(=O)NCCNC(=O)CSc2nc(N)c(C#N)cc2C#N)nc1N	19316289	AFXMBWVLKUSADH-UHFFFAOYSA-N	492.550	0.245	30	40	JCEB	
C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S	8858008	SVAJLMPTYSKUQK-ADVGAGMGSA-N	499.574	0.950	30	40	JCEB	
CN(C)[C@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@H]12	100374605	WKZUQOQLOHMCQC-DUFPUARSSA-N	478.885	0.282	30	40	JCEB	
O=C(c1cccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ncccn2)CC1	9860405	IAOMDCLODOGQPW-IAGOWNOFSA-N	458.569	0.929	30	40	JCEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1	30664627	XEEXGVPNMPGOMD-IRXDYDNUSA-N	486.616	0.263	30	40	JCEB	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12	199209020	DHPRQBPJLMKORJ-CMYLWPPDSA-N	478.885	0.282	30	40	JCEB	in-vitro
C=C[C@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	230106919	IWDKJDOUWOTZPS-HIUBKSDPSA-N	452.500	0.847	30	40	JCEB	biogenic,in-vitro
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1	4767845	BAUJGOMRSMPCSN-ROUUACIJSA-N	494.620	0.796	30	40	JCEB	
C=CCOC[C@H](O)Cn1c(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	9849183	JQIOUZVLHUZJPR-DXRSZSRVSA-N	471.474	0.742	30	40	JCEB	
CCOC(=O)/C=C1/SCC(=O)N1CCOC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	97998937	LBJZLQHMLKMMOV-CXUHLZMHSA-N	453.498	0.360	30	40	JCEB	
C=CCN1C(=O)c2ccc(C(=O)N(CCOC)c3c(N)n(CCCC)c(=O)[nH]c3=O)cc2C1=O	14624417	FWCQUJBVPPYVQD-UHFFFAOYSA-N	469.498	0.994	30	40	JCEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1OC(C)=O	59418298	XTRQJAPPYOOWTD-OEAKJJBVSA-N	487.517	0.933	30	40	JCEB	
COCCn1c(=O)[nH]c2cc(C(=O)NCCNc3ccc([N+](=O)[O-])cc3C#N)ccc2c1=O	4766625	HZHUDMWLMSIHSM-UHFFFAOYSA-N	452.427	0.958	30	40	JCEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)cc1	26080670	MFUQEFBXKMKMKX-UHFFFAOYSA-N	477.564	0.549	30	40	JCEB	
N#Cc1ccc(CN2CCCN(CC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)CC2)cc1	21405635	XJMMFTRAHUDHKY-JOCHJYFZSA-N	459.616	0.397	30	40	JCEB	
Nc1ncnc2c1nc(N/N=C/c1ccc(Br)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740493	NURMOILNLGAJAV-VZBWILMLSA-N	464.280	0.229	30	40	JCEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1	58310625	AIWACQODRWQPHP-UHFFFAOYSA-N	465.535	0.793	30	40	JCEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12	31391953	GFSLIMZISCAANG-AXVXPIMKSA-N	478.885	0.568	30	40	JCEB	biogenic,in-vitro
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	35024403	CYDMQBQPVICBEU-NRDGTNLYSA-N	478.885	0.439	30	40	JCEB	
Cc1ccc(OC[C@H](O)Cn2c(N/N=C3\C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1	9110770	JKRKSUIAHAAKQL-CQSZACIVSA-N	489.492	0.940	30	40	JCEB	
O=C(O)CCNC(=O)C[C@@H]1S/C(=N/N=C2/C(=O)Nc3ccc(Br)cc32)NC1=O	16805901	FNVXDBUOEAXOMX-JTQLQIEISA-N	468.289	0.674	30	40	JCEB	
COc1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)CC(N)=O)cc1	9070201	HSEZZMYMNDZPIK-OJQMSQGESA-O	453.479	0.986	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	26955544	DYKFCLLONBREIL-AIWOOYGZSA-N	457.483	0.187	30	40	JCEB	
C=CCn1c(SCC(=O)N(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	10093095	KZBZMVABTJAUSY-HNNXBMFYSA-N	478.596	0.826	30	40	JCEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NCCc2ccc3c(c2)OCCO3)cc1	18073679	BWRMTFAQRYKURF-UHFFFAOYSA-N	458.496	0.083	30	40	JCEB	
C[C@@H]1C[C@]2(O)[C@H](Sc3ncc(C[C@H](C(=O)O)[N+](C)(C)C)[nH]3)c3cccc(O)c3[C@]2(O)C(=O)O1	1772591427	WQJOMLJWQAVXSA-POILXBNDSA-O	478.547	0.918	30	40	JCEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)NCCO)CC3)nc(-c3ccco3)c2CO1	20649863	AGUBOFAVZDASIM-UHFFFAOYSA-N	453.499	0.822	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)C(=O)N(Cc3cccs3)C2=O)CC1	15282932	ZPMBCUIAOYXBFI-UHFFFAOYSA-N	473.536	0.875	30	40	JCEB	
C=C1[C@H](O)[C@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3	100357014	TWSDOHLZVPXATD-YUXWEUSOSA-N	496.597	0.384	30	40	JCEB	
N#Cc1ccc(C(=O)NC(=S)Nc2c(C(N)=O)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1	13149211	RMQVAJRVDSCKKZ-UHFFFAOYSA-N	469.508	0.617	30	40	JCEB	
CC1=C(NC(=O)/C(=N\NC(=S)NN)C2C(=O)CC(C)(C)CC2=O)C(=O)c2ccccc2C1=O	104291964	CWLIICXMNVNPFN-ONUIUJJFSA-N	469.523	0.724	30	40	JCEB	
CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	110219230	HKXIPGPOUUKMAQ-GJIDDTEDSA-N	451.428	0.894	30	40	JCEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCOCC1	409403748	BDPJPQRLDZARKO-WZBLMQSHSA-N	454.439	0.973	30	40	JCEB	
Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)n(C[C@H]2CCCO2)c1C	22805561	BKHPVTZNCKGJCK-HXUWFJFHSA-N	472.590	0.571	30	40	JCEB	
COC(=O)C(=O)[C@H](/C(=N/N)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2nc1O	17211270	MNQWXMRVTCNVEM-KNFMEHAVSA-N	495.408	0.122	30	40	JCEB	
Nc1nc(O)c2nc(N/N=C/c3ccc(Cl)cc3Cl)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	257346802	QJCCTNWLCPVYAP-PDAPJSKLSA-N	470.273	0.478	30	40	JCEB	
C/C(=N/Nc1nncn1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	6014652	IKGJGIGNVBFGAX-MBTHVWNTSA-N	480.537	0.430	30	40	JCEB	
C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13130592	CMCMKPKFOTVXHA-INIZCTEOSA-N	489.536	0.961	30	40	JCEB	
O=C[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O[C@H](O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O	256015462	ZFTDWXNWWOYVDC-VCKAPRDESA-N	456.488	0.851	30	40	JCEB	
Nc1nc(O)c2nc(N/N=C/c3ccc(Cl)cc3Cl)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	257346800	QJCCTNWLCPVYAP-NIMUYYHBSA-N	470.273	0.478	30	40	JCEB	
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O	76945052	UVGHPGOONBRLCX-IQUTYRLHSA-N	454.549	0.996	30	40	JCEB	in-vitro
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)n(C)c1=O	30679184	AXDMIVUVTWHTEY-UHFFFAOYSA-N	487.542	0.323	30	40	JCEB	
COCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCOCC1	33603092	FCKDFMMXYWOCBD-QTDJHMCFSA-N	465.478	0.519	30	40	JCEB	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@@H]12	256411188	DHPRQBPJLMKORJ-CTFYGIHUSA-N	478.885	0.282	30	40	JCEB	in-vitro
CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@H](CS(=O)(=O)O)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1	1616185012	VFGMQJPLRWLTQM-PVUPTQESSA-N	492.502	0.730	30	40	JCEB	biogenic,in-vitro
CN1/C(=C\C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C(C)(C)c2ccccc21	32876690	GSSRJHJVPUCNKL-YVLHZVERSA-N	451.483	0.858	30	40	JCEB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](/C=N/Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O	38811552	FENOOCYBEBBYIR-UBRHYFDESA-N	476.442	0.679	30	40	JCEB	
Nc1ncnc2c1nc(N/N=C/c1ccc(Br)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740495	NURMOILNLGAJAV-IGXVVOMFSA-N	464.280	0.229	30	40	JCEB	
C=C1[C@H]2CC[C@@]3(O)[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@H]4CC[C@@]3(C2)[C@H]1O	68568688	TWSDOHLZVPXATD-HRQWDQNWSA-N	496.597	0.384	30	40	JCEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1	14075712	AOTFISGXCIRGKH-UHFFFAOYSA-N	466.541	0.350	30	40	JCEB	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([S+]=C3CN/C(=C(/O)N=c4cc(C(=O)O)cc[cH-]4)C3)[C@H](C)[C@H]12	1560411854	YUJAPZIWFOZWMJ-PKEMILLDSA-N	473.507	0.134	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1	12978427	NGAMVANOFMEAEL-UHFFFAOYSA-N	483.462	0.596	30	40	JCEB	
C=C1[C@H]2CC[C@]3(O)[C@@](CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)CCC[C@]43C)(C2)[C@H]1O	245240811	TWSDOHLZVPXATD-AKKYLFGTSA-N	496.597	0.384	30	40	JCEB	
O=C(Cc1ccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCCN1CCOCC1	20354765	BQAGRIUUMGXBNU-ZWKOTPCHSA-N	452.602	0.557	30	40	JCEB	
C=CCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1[C@@H]1CCS(=O)(=O)C1	8937672	OLANHRAQUSKWNI-CQSZACIVSA-N	481.600	0.646	30	40	JCEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC2=C(C(=O)OCC)[C@H](c3ccc(OC)cc3)NC(=O)N2)c1=O	31751587	ILXRHOIBLDPRJE-IBGZPJMESA-N	497.508	0.424	30	40	JCEB	
O=S(=O)(O)c1cc(O)c(/N=N/C2S(=O)(=O)OCCOS2(=O)=O)c2ccccc12	104317028	SFGXHBZZOUUGLQ-CCEZHUSRSA-N	452.444	0.866	30	40	JCEB	
Cn1c(=O)c2ccccc2n2c(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nnc12	19532456	MNJADCRRLXNVSE-UHFFFAOYSA-N	463.523	0.959	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	36372474	DYKFCLLONBREIL-OBPQCYFVSA-N	457.483	0.187	30	40	JCEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1=O	14069779	JJDARMXNHWITBG-UHFFFAOYSA-N	489.554	0.357	30	40	JCEB	
CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@H](CS(=O)(=O)O)[C@H]2[C@H](OC(=O)Cc2ccc(O)cc2)C1	1616185011	VFGMQJPLRWLTQM-FLMGFQNISA-N	492.502	0.730	30	40	JCEB	biogenic,in-vitro
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@@]21O[C@@H]2C=C(C(=O)OC)C[C@@H](O)[C@@H]2OC1=O	1772591839	RMUNHLRRMGZDJJ-XBTXEVHFSA-N	488.489	0.773	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCO4)CO[C@H]12	4270588	XACAUWHHEZAYJQ-IQGAEYHTSA-N	482.478	0.626	30	40	JCEB	biogenic,in-vitro
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2C[C@H]2CCCO2)CC1	9512728	HYGMYXCAXDHOHB-MRXNPFEDSA-N	477.572	0.349	30	40	JCEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1	30664623	XEEXGVPNMPGOMD-CALCHBBNSA-N	486.616	0.263	30	40	JCEB	
C#CCOCCOCCOCCOCCOCCC(=O)NCc1ccc(-c2nnc(C)nn2)cc1	1857791785	OHZFOEAHYKQSRL-UHFFFAOYSA-N	487.557	0.965	30	40	JCEB	
CC(=O)OC[C@@H]1O[C@@H](/N=C/c2ccccc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	68603003	HKXIPGPOUUKMAQ-SYUSFDALSA-N	451.428	0.894	30	40	JCEB	
CC(C)(O)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	72320158	NXKBQUXBPMOHPK-OOOQHQTOSA-N	496.641	0.825	30	40	JCEB	biogenic,in-vitro
C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@]23OC(=O)C(COC)=C13	31162783	HOMCMRVLJZABGH-BCCBLGIKSA-N	496.509	0.646	30	40	JCEB	biogenic,in-vitro
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O	1542984447	HWLRFSSDXOQYHP-UHFFFAOYSA-N	480.551	0.244	30	40	JCEB	
COCCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCOCC1	13138485	AIVCFYHYYCCKDF-KLGIMIIGSA-N	479.505	0.910	30	40	JCEB	
COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)NCCOC	17722610	STQJBAYKROBKRZ-QOUINGLLSA-N	467.494	0.813	30	40	JCEB	
CCN(C)c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	1570003485	NZYQBUHFIHFYPU-BPOOWQOMSA-N	471.510	0.577	30	40	JCEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)cc1	12592376	YFCBJLHIRCMOBC-UHFFFAOYSA-N	473.536	0.875	30	40	JCEB	
Oc1ccccc1/C=N\NC(=S)NN1CCN(NC(=S)N/N=C/c2ccccc2O)CC1	8618729	GQDKWLJNCQALOS-VOKWCDJLSA-N	472.600	0.842	30	40	JCEB	
N=C(N)N/N=C1/C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1	104274212	GKYVNWFZOQVJKK-MDUHSQENSA-N	454.359	0.470	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	13038105	DYJWXANFDDVWQL-UHFFFAOYSA-N	463.541	0.151	30	40	JCEB	
CCN(C(=O)CN(C)S(=O)(=O)c1ccccc1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	22990884	UNAOATKQWHQDET-UHFFFAOYSA-N	496.549	0.712	30	40	JCEB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)n(C)c1=O	9120682	RHQHJUGYLJYRMR-UHFFFAOYSA-N	470.511	0.818	30	40	JCEB	
C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	521205741	RNIADBXQDMCFEN-MLIDHKFDSA-N	476.869	0.059	30	40	JCEB	
Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)NCCNS(=O)(=O)c2ccccc2)cc1	13739670	GNAFDVTWNRXNCB-UHFFFAOYSA-N	480.612	0.983	30	40	JCEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)o1	409127163	CXMKMGXTAVUIND-WJDWOHSUSA-N	482.540	0.850	30	40	JCEB	
CCOc1cccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1OCC(=O)O	409218285	ZXKBTSBPYKSJDB-UCQKPKSFSA-N	487.517	0.853	30	40	JCEB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cccc(C#N)c3)[C@H]2SC1	9944313	ADRAGNHMOARJJD-BLLLJJGKSA-N	457.497	0.226	30	40	JCEB	
CO[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	39945495	DYNSMQWMUMIXJH-YHDCXSKOSA-N	474.484	0.867	30	40	JCEB	
Cn1c(=O)c2c(nc(N/N=C3/C(=O)Nc4ccccc43)n2C[C@@H](O)COc2ccccc2)n(C)c1=O	9292735	KYPAFFAYRRXPMV-CQSZACIVSA-N	489.492	0.642	30	40	JCEB	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@H]12	13719774	FMTDIUIBLCQGJB-MRQGMUDQSA-N	464.858	0.265	30	40	JCEB	
COC(=O)/C=C(\c1ccc([N+](=O)[O-])cc1)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O	104394360	ZUDSBOJGEWZBBZ-NTCAYCPXSA-N	466.490	0.363	30	40	JCEB	
CNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NC)cc1[N+](=O)[O-])C2=NO	6878878	YBILDTHFAQJWBV-UHFFFAOYSA-N	471.429	0.526	30	40	JCEB	
C=CCn1c(SCC(=O)N2CCNC2=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	8965873	BHQXYGZGFRUELT-UHFFFAOYSA-N	492.583	0.796	30	40	JCEB	
CCOc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc(Br)c1O	9310651	IFKNESWFOSBEPB-AWQFTUOYSA-N	481.307	0.739	30	40	JCEB	
C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)C[C@H](O)[C@H](O)[C@@]3(C)CO[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C1	73409958	OGWGSXSVNPTIPG-KHZRVUQHSA-N	496.597	0.972	30	40	JCEB	
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC	1542984464	XGOVJULPEVDQAD-UHFFFAOYSA-N	466.568	0.415	30	40	JCEB	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12	13719765	FMTDIUIBLCQGJB-JHONEGPHSA-N	464.858	0.265	30	40	JCEB	
CS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(S(C)(=O)=O)c1	12561250	MVOVZYKSJJWWDJ-UHFFFAOYSA-N	483.593	0.876	30	40	JCEB	
O=c1[nH]cnc2c1nc(N/N=C/c1c(O)ccc3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	16525799	MUMPZMXJWHYAFO-PKIFEXMUSA-N	452.427	0.036	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O	4019704	FFTVPQUHLQBXQZ-KVUCHLLUSA-N	457.483	0.030	30	40	JCEB	investigational
O=C(/C=C\c1ccc(Cl)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4565928	BPVXATHZOJEZKG-XCXKGFMISA-N	452.843	0.826	30	40	JCEB	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([S+]=C3CN/C(=C(\O)N=c4cc(C(=O)O)cc[cH-]4)C3)[C@H](C)[C@H]12	1560411855	YUJAPZIWFOZWMJ-SWPQYXHMSA-N	473.507	0.134	30	40	JCEB	
C[C@@H]1C[C@]2(O)[C@H](Sc3ncc(C[C@@H](C(=O)O)[N+](C)(C)C)[nH]3)c3cccc(O)c3[C@]2(O)C(=O)O1	1772591428	WQJOMLJWQAVXSA-USPKONHLSA-O	478.547	0.918	30	40	JCEB	
COCCn1c(N/N=C\c2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	36640497	AFXRCIZOTYRZNO-UWVJOHFNSA-N	467.280	0.992	30	40	JCEB	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12	198557834	DHPRQBPJLMKORJ-UJJIFHMVSA-N	478.885	0.282	30	40	JCEB	in-vitro
COCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)N1CCOCC1	102963141	FCKDFMMXYWOCBD-HSMGORCGSA-N	465.478	0.519	30	40	JCEB	
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)N(C(=O)C2CC2)C1	3838900	PGCYPVKRUPMNCD-DBVUQKKJSA-N	466.542	0.545	30	40	JCEB	biogenic,in-vitro
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O	9211800	FFTVPQUHLQBXQZ-KLURGKLGSA-N	457.483	0.030	30	40	JCEB	biogenic
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1NC(=O)c1ccccc1	33921378	AWKOFTKVHGUFBN-TWHPPBISSA-N	451.497	0.592	30	40	JCEB	
CCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	32913686	LQJKXZSZWHGEKI-GOSISDBHSA-N	468.601	0.843	30	40	JCEB	
C/C(=N\Nc1nncn1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	13549175	IKGJGIGNVBFGAX-RWPZCVJISA-N	480.537	0.430	30	40	JCEB	
COc1ccc(C=NN2CN([C@H](C)C(=O)O)P(N(CCO)CCO)NC2=N)cc1OC	301054423	JTAMQRCOGMZAPN-BWFPZVSSSA-N	456.440	0.124	30	40	JCEB	
N#Cc1cccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)c1	575421431	ICJPHFIVCFZUSA-WDEREUQCSA-N	460.748	0.489	30	40	JCEB	
C/C(=N\NC(N)=S)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	13881978	SJRJXKOCFMVACP-VULFUBBASA-N	457.564	0.846	30	40	JCEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1	16557340	BCZQVCQFJCSZOU-UHFFFAOYSA-N	479.536	0.644	30	40	JCEB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)CCC#N	36185859	KESMLNKHAUZUCT-ZUZCIYMTSA-N	452.316	0.936	30	40	JCEB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O/N=C1/C(=O)N(Cc2ccccc2)c2ccc(C)cc21	10271816	VTBNNXOVYKQMGP-WQTSUVTLSA-N	469.494	0.206	30	40	JCEB	
N=C(N/N=C\c1ccc(O)c(S(=O)(=O)O)c1)C(=N)N/N=C/c1ccc(O)c(S(=O)(=O)O)c1	104369795	MINBCDKYDQCJNX-NORIJPHCSA-N	484.472	0.093	30	40	JCEB	
O=C(N=C1S[C@H]2CS(=O)(=O)C[C@H]2S1)C(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2S1	16137506	PWBBKVBBONXHET-XUTVFYLZSA-N	472.638	0.043	30	40	JCEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1NC(=O)c1ccccc1	33921379	AWKOFTKVHGUFBN-WXRGLTTHSA-N	451.497	0.592	30	40	JCEB	
COC(=O)/C(=N/O)[C@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)O	5810021	KMFZEIBLKQAYCS-QBFYAJDLSA-N	450.809	0.195	30	40	JCEB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(/N=C3/N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1	4767847	BAUJGOMRSMPCSN-ZWKOTPCHSA-N	494.620	0.796	30	40	JCEB	
O=C(c1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ncccn2)CC1	67335339	SJIFEYAYZRJACF-IAGOWNOFSA-N	458.569	0.929	30	40	JCEB	
O=C(c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ncccn2)CC1	9860404	IAOMDCLODOGQPW-IRXDYDNUSA-N	458.569	0.929	30	40	JCEB	
Oc1ccccc1/C=N\NC(=S)NN1CCN(NC(=S)N/N=C\c2ccccc2O)CC1	104062973	GQDKWLJNCQALOS-JZTLMNBPSA-N	472.600	0.842	30	40	JCEB	
COc1ccc(OCCS(=O)(=O)[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O)cc1	104181729	KVYCFKPRCCKGDX-HNNXBMFYSA-N	460.548	0.200	30	40	JCEB	
C=C1CC[C@H]2[C@@](C)(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)CC[C@]2(C)[C@H]1/C=C/C1=CCOC1=O	1077996732	MWGVWTQBNFFGTG-GZWUQVLJSA-N	494.581	0.592	30	40	JCEB	biogenic
O=C(N=C1S[C@H]2CS(=O)(=O)C[C@H]2S1)C(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2S1	16137508	PWBBKVBBONXHET-KVFPUHGPSA-N	472.638	0.043	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)/C(=C(\N)O)C(=O)[C@]3(O)C(=O)C1=C2O	111342134	CUJCFMVUUMIFDR-YWBNVVQVSA-N	457.483	0.030	30	40	JCEB	
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	8582321	HVFLCNVBZFFHBT-UZDKNEDPSA-O	481.580	0.055	30	40	JCEB	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	29240863	DYKFCLLONBREIL-KLURGKLGSA-N	457.483	0.187	30	40	JCEB	biogenic
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]21	253389439	LBRPLJCNRZUXLS-FHFWGDFVSA-N	498.532	0.473	30	40	JCEB	biogenic,in-vitro
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4565726	DYNSMQWMUMIXJH-LJDSDSDDSA-N	474.484	0.867	30	40	JCEB	
COc1ccc(-n2c(=O)/c(=C\c3ccccn3)s/c2=C(/C#N)C(=O)N2CCN(C)CC2)cc1	9492722	LFBDKTRMRHUIJR-VIJRKPPOSA-N	461.547	0.580	30	40	JCEB	
C=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]21	38139467	LBRPLJCNRZUXLS-YHRKPKMRSA-N	498.532	0.473	30	40	JCEB	biogenic,in-vitro
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cc1	30664620	XEEXGVPNMPGOMD-IAGOWNOFSA-N	486.616	0.263	30	40	JCEB	
N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OC[C@@H](O)CO)cc1	34663723	NTRKMGDUWYBLMS-LBPRGKRZSA-N	451.915	0.094	30	40	JCEB	in-vitro
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@@]21O[C@@H]2CC(C(=O)OC)=C[C@@H](O)[C@H]2OC1=O	1772591895	UERHKENXDNOUAG-YOPUOCQFSA-N	488.489	0.773	30	40	JCEB	
COCCN(C(=O)COC(=O)C1(C#N)CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9884311	NSUCLYMFHQKDTH-UHFFFAOYSA-N	469.498	0.774	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)C(=O)N(CCc3cccs3)C2=O)CC1	23873439	KZSOZURHRINMAH-UHFFFAOYSA-N	487.563	0.917	30	40	JCEB	
CC1=C(C2=C(C)[C@@H](C(C)C)C3=C(C(=O)[C@@H](O)[C@H]3O)[C@H]2O)[C@@H](O)C2=C([C@H]1C(C)C)[C@@H](O)[C@@H](O)C2=O	8681780	LFMNTVHGZGHXGV-HWVDMPGDSA-N	474.550	0.115	30	40	JCEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1	9534980	HZXUQDPMQQGTTA-UHFFFAOYSA-N	459.528	0.646	30	40	JCEB	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C#N)c1nc2ccccc2[nH]c1=O	1630199	OYEVJXYVCCCANN-OAHLLOKOSA-N	463.362	0.736	30	40	JCEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)CCn2nnc3ccccc32)CC1	10508122	INPCGODALYEREM-UHFFFAOYSA-N	460.541	0.639	30	40	JCEB	
C=C1[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C=C(C)[C@H](CC[C@@H]12)C3	100162045	AISCXTKACWUWCA-ARPZRHNGSA-N	480.598	0.632	30	40	JCEB	biogenic,in-vitro
C=C[C@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)C[C@H](O)[C@H](O)[C@@]3(C)CO[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C1	73409961	OGWGSXSVNPTIPG-JXRATPNLSA-N	496.597	0.972	30	40	JCEB	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)COC(C)=O)[C@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	252463736	XTMCUUVQSGQNSI-UCAXJUIRSA-N	452.500	0.845	30	40	JCEB	biogenic,in-vitro
COc1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)CC(N)=O)cc1	9070210	HSEZZMYMNDZPIK-ZAFBDEJNSA-O	453.479	0.986	30	40	JCEB	
CC(=O)OC[C@H]1O[C@@H](/N=C/c2ccccc2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	68602995	HKXIPGPOUUKMAQ-TWXAMSDYSA-N	451.428	0.894	30	40	JCEB	
C=CCNC(=O)CN1CCN(CC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1	22929983	HBQDJJFVFGRIEP-UHFFFAOYSA-N	489.642	0.670	30	40	JCEB	
CN(C)[C@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12	100374611	WKZUQOQLOHMCQC-SNTACKCTSA-N	478.885	0.282	30	40	JCEB	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C	256498686	GMFLGNRCCFYOKL-NWGBKZQLSA-N	496.641	0.969	30	40	JCEB	
CN(CCC#N)C(=O)COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c1ccccc1Br	23076993	SVEQMVCUKTVRPA-OAHLLOKOSA-N	488.360	0.897	30	40	JCEB	
C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(NS(C)(=O)=O)cc1	13389021	DOGDBCVIGLHCJT-BUVRLJJBSA-N	476.563	0.752	30	40	JCEB	
C=C[C@@]1(C)C[C@H](OC(=O)/C(=C\COC(C)=O)CO)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	14781618	IWDKJDOUWOTZPS-WYJJGLPGSA-N	452.500	0.847	30	40	JCEB	biogenic,in-vitro
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1C2CC3CC(C2)CC1C3	38256409	ZLSDDXOZWMSRNZ-BFLAJNRSSA-N	482.629	0.810	30	40	JCEB	in-vitro
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c2)CC1	9464003	WCGVBADZHXTGGT-OAQYLSRUSA-N	464.544	0.751	30	40	JCEB	
CO[C@H]1[C@@H](C=[N+]([O-])[C@H]2[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)O[C@H]2OC(C)(C)O[C@@H]21	104207418	QUHLWOGFEFRZHY-WKVLRDEYSA-N	459.492	0.855	30	40	JCEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2C1=O	9701701	ZWTRCKLAZOIPGZ-UHFFFAOYSA-N	471.491	0.632	30	40	JCEB	
CC(C)Cn1c(N)c(C(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c(=O)n(C)c1=O	11345592	ZURGPALJYYBFHT-RMKNXTFCSA-N	488.463	0.868	30	40	JCEB	
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1	255977578	HVFLCNVBZFFHBT-DYVFJYSZSA-O	481.580	0.055	30	40	JCEB	
CC1(C)O[C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H](OCc3ccccc3)[C@H]2O1	309738117	REPCZRIZHPZZRA-BZUAXINKSA-N	466.530	0.771	30	40	JCEB	
C=CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	1727586	BZCNWOSOHAOTMX-HNNXBMFYSA-N	480.485	0.825	30	40	JCEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12	8681708	CYDMQBQPVICBEU-HLGPQYHHSA-N	478.885	0.439	30	40	JCEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC#N	9296504	WQBHSMPUTYAZPT-HZHRSRAPSA-N	454.491	0.902	30	40	JCEB	
CON(C)Cc1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	101687451	PQJQFLNBMSCUSH-JLCMPAFXSA-N	487.509	0.114	30	40	JCEB	
CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)c2ccccc21	59489852	IELOFTOPIIGMRW-ATJXCDBQSA-N	488.526	0.686	30	40	JCEB