smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)c2ccco2)CC1	2435092	KDUZEXVLJDHQGM-AWEZNQCLSA-N	405.414	1.965	30	40	HDEB	
CC(=O)CC(C)(C)NC(=O)CCN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	40161608	CSOJTSJDXQZMBR-UHFFFAOYSA-N	420.535	1.129	30	40	HDEB	
N#CCCN(C(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(F)cc1	97569680	YBMYTFXQULCJDZ-IRXDYDNUSA-N	413.405	1.567	30	40	HDEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccco2)N1C	5853890	LNTKHUDHTPXILC-AQHOWVFXSA-N	405.366	1.983	30	40	HDEB	
O=C(CNC(=O)c1cccs1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36389646	LCQWFLXBEOBOAU-UHFFFAOYSA-N	406.489	1.587	30	40	HDEB	
CCN1C(=O)C(=NNc2ccc(S(=O)(=O)N(CC)CC)cc2)C(=O)N(CC)C1=O	103464443	LWSQMWAMSOVAJL-UHFFFAOYSA-N	423.495	1.316	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5322620	HICATRTYXXTLFH-BFESSNOMSA-N	400.453	1.288	30	40	HDEB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C#N)cc1	6211887	GPESQTRPTDDXPL-AWEZNQCLSA-N	401.444	1.797	30	40	HDEB	
C=CCN1C(=O)c2ccc(C(=O)NCc3ccc(N4CCOCC4)nc3)cc2C1=O	11113483	PEDYRPFBYZIYLM-UHFFFAOYSA-N	406.442	1.630	30	40	HDEB	
Cc1cc(C)c(-n2nnn([C@H]3C/C(=N/NC(N)=S)[C@@H]4OC[C@H]3O4)c2=S)c(C)c1	12445129	CXYFULPYEICJMC-BECCWXCSSA-N	419.536	1.599	30	40	HDEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nncn3-c3ccccc3)CC2)o1	31529152	RRSFHJXWAHUNEX-UHFFFAOYSA-N	409.475	1.876	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	101308557	OOKPZKSDHRRHNT-PFGJVDIUSA-N	408.423	1.953	30	40	HDEB	
COc1cc(OC)c(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310215	UIVMBJFYABENGT-UCFYQWANSA-N	404.897	1.979	30	40	HDEB	
CN1CCN(CC#CCOC2CCN(C(=O)c3cc(C(C)(C)C)n[nH]3)CC2)CC1	1889139505	GCJXMAGOOQWMSA-UHFFFAOYSA-N	401.555	1.579	30	40	HDEB	
C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1C1CCCCC1	3363482	NVNOXHAYAAYFJH-UHFFFAOYSA-N	418.523	1.466	30	40	HDEB	
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1=S	5540412	OOIZQMMAUYMGCV-MZBWOGCUSA-N	408.863	1.382	30	40	HDEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NC[C@@H]1CCCO1	12421129	UKUWBPUGXONTJZ-HNNXBMFYSA-N	418.475	1.825	30	40	HDEB	
COCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	409209113	GCAASPLISWERCD-WJDWOHSUSA-N	419.459	1.787	30	40	HDEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(N)=O	9632348	CBAQMMQWUVHUHF-DJKKODMXSA-N	422.419	1.088	30	40	HDEB	
Cc1c(I)cn(Cc2cc(=O)n3ccsc3n2)c(=O)c1C#N	565450993	TZJWYWBBZYRQNP-UHFFFAOYSA-N	424.223	1.751	30	40	HDEB	
COc1cccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	5240663	PWFODRFQFCSELM-DOEIWPLQSA-N	410.517	1.471	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	5245501	PISDFKBJTJLVJV-APQWFKGBSA-N	410.517	1.711	30	40	HDEB	
C=C(C)Cn1c(N2CCN(Cc3cc(C)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C	4316480	OSJCWEXQMVDTCJ-UHFFFAOYSA-N	422.533	1.938	30	40	HDEB	
N#Cc1c2n(c(=O)n(CC(=O)N[C@H](c3ccccc3)c3cccs3)c1=O)CCC2	7018896	BAGYXBFEQICCTQ-LJQANCHMSA-N	406.467	1.795	30	40	HDEB	
C=CCn1c(O)c([C@@H]2c3ccccc3Oc3nc(O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	9356207	MKXDXZABKLPPMM-ZDUSSCGKSA-N	422.397	1.162	30	40	HDEB	
CCN1CCN(c2c(/C=C3\SC(=S)N(C)C3=O)c(C)c(C#N)c(=O)n2C)CC1	12903064	CWTZHDBIWLPWRK-GDNBJRDFSA-N	417.560	1.538	30	40	HDEB	
O=S1(=O)CC[C@@H](/N=C(\O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1	13038756	AYCHANSEKNBHOM-CYBMUJFWSA-N	406.430	1.366	30	40	HDEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1	22820572	VLFHWRZEZAGPPI-SFHVURJKSA-N	418.501	1.641	30	40	HDEB	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	36384059	IYTTZZBHYOUFHY-SFHVURJKSA-N	418.563	1.865	30	40	HDEB	
O=C(C[C@@H]1NC(N/N=C/c2ccccc2O)=NC1=O)Nc1ccccc1OC(F)F	71286615	LJADDZLRYFONOE-LKYUAURQSA-N	417.372	1.800	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C	605695451	YGJGUDWTWGIYMD-PDMQQMMRSA-N	418.461	1.997	30	40	HDEB	in-vitro
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	1570003251	RECKMAHULSZFNQ-QPOWZDAFSA-N	418.486	1.099	30	40	HDEB	
Cn1c(=O)c2c(nc(N3CCCCC3)n2CCC/N=C2\CCCCCN2)n(C)c1=O	2867382	FLDYSOWEOUEJAI-UHFFFAOYSA-N	415.542	1.376	30	40	HDEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(C#N)cc1	6049540	IAKMHRFJFBDQFR-UHFFFAOYSA-N	415.471	1.905	30	40	HDEB	
N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)[C@H]2CCNC(=O)C2)CC1	95453425	PBNZVJZVGOICED-HOCLYGCPSA-N	405.296	1.684	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]([C@@H]3COC(=S)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4933588	UVSKQGNPXXIGDE-ZQNQSHIBSA-N	416.473	1.646	30	40	HDEB	
COc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N1CCCC1	13691576	OEQFXNOPRRBCLX-UHFFFAOYSA-N	419.507	1.980	30	40	HDEB	
COc1ccc(OCCN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	25562287	HXHYFKPZKFGXPA-UHFFFAOYSA-N	401.488	1.952	30	40	HDEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C	32776457	IHUHMYZXXMNEBL-DCGLDWPTSA-N	413.569	1.327	30	40	HDEB	
C=CCN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21	36034682	IINZGVRPGZAYQZ-TYZOXTDXSA-N	401.466	1.860	30	40	HDEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c1c(=O)n(C)c(=O)n2C	4936813	KSNXWMLATLJTHN-UHFFFAOYSA-N	415.475	1.359	30	40	HDEB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(F)c3C#N)CC2)o1	40153640	WFNHJRBPDDTPNQ-UHFFFAOYSA-N	407.423	1.978	30	40	HDEB	
[N-]=[N+]=Nc1c(F)c(F)c(C(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)c(F)c1F	307761609	IJMJNQHWYOPOQM-UWTATZPHSA-N	412.233	1.272	30	40	HDEB	
Cc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)nn12	1888914278	WKMGRSIPQPUKEI-IYBDPMFKSA-N	409.475	1.061	30	40	HDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)COc2cccc3ccccc23)c1=O	31584781	YLVCXJKGDNEWIO-QGZVFWFLSA-N	409.442	1.137	30	40	HDEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1	48324558	IPKXSWHFTGXUTK-UHFFFAOYSA-N	404.430	1.482	30	40	HDEB	
C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCCn2ccnc2)c1=N	100848215	VDSCFNXWLKASOX-UHFFFAOYSA-N	417.473	1.640	30	40	HDEB	
COC(=O)CN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)NC1=S	409215766	ASHUJKRDRDTENE-XFFZJAGNSA-N	410.249	1.582	30	40	HDEB	
N#Cc1cc2c(nc1N1C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C1)CCOC2	1166023713	XKVKMWGGDJNVPF-HDICACEKSA-N	410.499	1.783	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9124723	DOEPLKHAOBWGLS-NERIXLHVSA-N	410.473	1.355	30	40	HDEB	
CNC(=O)/C(C#N)=c1/s/c(=C/c2ccc(OC)c(OC)c2)c(=O)n1-c1ccccc1	13770926	YXWINLBJXJMFOS-HXGVYNGWSA-N	421.478	1.165	30	40	HDEB	
C=CCN(CC=C)C(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Br	21463948	OZUONQMZFAPTJJ-UHFFFAOYSA-N	417.281	1.454	30	40	HDEB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1cc(C#N)ccc1F	22132302	IAPGYXBVYBFXPW-UHFFFAOYSA-N	402.378	1.854	30	40	HDEB	
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@]2(C)[C@@]12CO2	100798744	PNKLMTPXERFKEN-GBNMUDHCSA-N	424.490	1.122	30	40	HDEB	
CN(C)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	105349799	MNDLUCWEZFUGBC-IZYPFPKKSA-N	409.533	1.533	30	40	HDEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O	409360448	PQUZOSKRPUOIMJ-UHFFFAOYSA-N	402.794	1.510	30	40	HDEB	
Cc1ccn(-c2ccc(N3CCN(c4nc5c(cc4C#N)COCC5)CC3)nn2)n1	1889186479	MBMAENPALCRKAR-UHFFFAOYSA-N	402.462	1.637	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	5206212	OOKPZKSDHRRHNT-MLXUZTMQSA-N	408.423	1.953	30	40	HDEB	
CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1	8926036	ARZXEJNEMADIMX-LXGFNABISA-N	424.413	1.332	30	40	HDEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	20567845	MKTKZSHBGDEOCD-UHFFFAOYSA-N	416.503	1.854	30	40	HDEB	
C=CCNC(=O)/C(C#N)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1CC=C	97993618	YOQLCTQXPIZKHC-SRDSUALGSA-N	417.437	1.502	30	40	HDEB	
COc1ccc(CN2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318367	MOCAGCLXZQXHKP-RUIRWZRLSA-N	412.489	1.157	30	40	HDEB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)N=c1ccn(-c2ccc(C#N)cc2Cl)[nH]1	541161868	BLQSSTPIPOSSER-UHFFFAOYSA-N	421.852	1.637	30	40	HDEB	
C=CCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cc(C)ccc1C	4554324	OOUPRSHDVNAPRJ-QGZVFWFLSA-N	407.536	1.655	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	6658566	ZTSBKYPYOTZJOB-ZJVHTTKQSA-N	404.416	1.431	30	40	HDEB	
COc1cc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(OC)cc1Br	14171915	QBVCDBWTVYJPBL-UHFFFAOYSA-N	406.236	1.656	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101249255	JJCBBYLBKQSFNG-FXDIGPMBSA-N	424.500	1.746	30	40	HDEB	
CCOc1cc(/C=N/NC(N)=S)cc(I)c1OC(C)=O	408756978	YTYOXQUEJKKINF-GIDUJCDVSA-N	407.233	1.782	30	40	HDEB	
C=C1C(=O)[C@@]23[C@@H]4C[C@H]5[C@](CCC[C@@]5(C)C=O)(C(=O)O4)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O	100359367	AZDIEKBIJWOFML-CHMORLIBSA-N	402.443	1.361	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	101309503	ZTSBKYPYOTZJOB-ZJJJRPFJSA-N	404.416	1.431	30	40	HDEB	
Cc1c(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)c(=O)n(-c2ccccc2)n1C	2327886	IRZYNKXRAUFEJC-UHFFFAOYSA-N	424.420	1.668	30	40	HDEB	
C[C@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1ccc(C#N)cc1	5971475	IIYZNMSHMBESPU-LBPRGKRZSA-N	407.473	1.859	30	40	HDEB	
Fc1cccc(Cl)c1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	8451775	HFSCULGRAOKAPA-CIAFOILYSA-N	421.864	1.783	30	40	HDEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317278	NPYNBYHBAPTNEN-VPRNNGAHSA-N	418.880	1.043	30	40	HDEB	
C=CCN1C(=O)NC(=O)/C(=C(\C)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	20324507	PCIUQNHZBASMES-WISAJEAXSA-N	410.430	1.380	30	40	HDEB	
CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCc4ccccc4O3)CC2)CC1	1889139324	CECGNTVEVHYIKJ-HSZRJFAPSA-N	411.546	1.639	30	40	HDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc([N+](=O)[O-])cc1	4291662	DDFYWVDNCSECRR-HNNXBMFYSA-N	412.402	1.553	30	40	HDEB	
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@]2(C)[C@]12CO2	100798743	PNKLMTPXERFKEN-MTKOXVPZSA-N	424.490	1.122	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299074	ZPDDKTAKLGEGJV-CGDQWCRFSA-N	402.881	1.806	30	40	HDEB	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@@H](O)[C@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	104135533	COBQTOZVOKAIHU-RGQADSQVSA-N	418.442	1.231	30	40	HDEB	
Cc1cccc[n+]1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	6784409	DZOSBULNPSHZNR-UHFFFAOYSA-O	410.903	1.596	30	40	HDEB	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)Cn1cnc(C#N)n1	14143392	KTMMFSXOBCWAKT-UHFFFAOYSA-N	402.480	1.742	30	40	HDEB	
COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)c1	19904613	COLABTZCDBUMIO-IBGZPJMESA-N	404.463	1.711	30	40	HDEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCc3ccccc3)CN2)cc1OC	40387037	ZDROBPCTICXLII-UHFFFAOYSA-N	404.492	1.401	30	40	HDEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2ccccn2)cc1	102584953	SCZNUAJCCFDMJO-WOOAAIBNSA-N	412.442	1.911	30	40	HDEB	
Cc1cc(N2CCOCC2)nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)n1	2079513338	QZYZQYBRNIILOU-UHFFFAOYSA-N	405.506	1.704	30	40	HDEB	
C=CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1	4554271	DGMXOMXQXDAZEV-HNNXBMFYSA-N	413.927	1.692	30	40	HDEB	
COc1ccc(C)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	5489642	IRLJJDBCLKVADP-CAJFYDCNSA-N	412.489	1.470	30	40	HDEB	
CCS[C@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@H]1/N=C(\C)S	5598939	YJKFHLWIRBGTBA-RBGFHDKUSA-N	407.510	1.608	30	40	HDEB	
COC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1	12910463	HGTKFDVRPOCNMA-UHFFFAOYSA-N	419.503	1.371	30	40	HDEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	254483898	UXZCDTDGPVVXFM-RLIWKYGXSA-N	420.502	1.323	30	40	HDEB	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	6202662	YWQOKOBRSAAKTG-FVCOPRDSSA-N	408.447	1.696	30	40	HDEB	
Cc1ccc(C)c(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312914	SFQRIJHTGIFSRZ-WTIFFKHKSA-N	412.489	1.006	30	40	HDEB	
Cc1sc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c(C#N)c1C	409210586	JSCKEIMOOYVVNU-UHFFFAOYSA-N	406.537	1.928	30	40	HDEB	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	1560411679	QDWPRWZTIDZISC-LWFCVUDRSA-N	409.499	1.683	30	40	HDEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1	8972397	XUFWMEODXAXOIJ-QGZVFWFLSA-N	415.398	1.653	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	33633175	QGXSKKOWDFZPIV-IUWFMVPISA-N	420.458	1.762	30	40	HDEB	
O=C(N[C@H]1CS(=O)(=O)C[C@@H]1O)c1ccc(-n2ccnc2)c(C#Cc2ccccc2)c1	72342946	OMPPLZRSNUIYMH-FPOVZHCZSA-N	421.478	1.160	30	40	HDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c(C)n1	102742901	CLLCIRNLWCRLED-NHFXJNLRSA-N	422.485	1.847	30	40	HDEB	
Cc1cccc(/N=C(/Cc2nc3c(=O)n(C)c(=O)n(C)c3[nH]c2=O)c2ccccc2)c1	1616031675	PYTOAGVVDFNOKV-ULJHMMPZSA-N	415.453	1.992	30	40	HDEB	
O=[N+]([O-])c1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1SCCO	32124907	NHTURDKOULSNSZ-KEBDBYFISA-N	422.442	1.891	30	40	HDEB	
N#CCCN(CCN1C(=O)c2ccccc2C1=O)CCN1C(=O)c2ccccc2C1=O	68604711	RPWIIJVWBBHVHM-UHFFFAOYSA-N	416.437	1.794	30	40	HDEB	biogenic
COc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313378	XQGWVCXBGDYSHD-RUIRWZRLSA-N	412.489	1.552	30	40	HDEB	
COc1ccc(C)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	5489646	IRLJJDBCLKVADP-RECGACTCSA-N	412.489	1.470	30	40	HDEB	
COc1ccc(-n2c(=O)[nH]c(O)c(/C=N/c3cc([N+](=O)[O-])ccc3OC)c2=O)cc1	101649370	BTGOFSUBPSHWBW-KEBDBYFISA-N	412.358	1.907	30	40	HDEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)Cn4cnc5ccccc5c4=O)C[C@@H]3C2)nc1	1888918220	AMBDYROYPPHQJH-IRXDYDNUSA-N	400.442	1.258	30	40	HDEB	
C=CCn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(C)c(C)n23)n(C)c1=O	4912358	GKIQBQOQYVRNNV-UHFFFAOYSA-N	409.446	1.959	30	40	HDEB	
C=CCn1c(SCC(=O)NC(=O)NCCOC)nc2cc(Cl)ccc2c1=O	8706993	TUYXPPJSDOXEAB-UHFFFAOYSA-N	410.883	1.800	30	40	HDEB	
COc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	13133711	GMGAXSWVJGOHPV-UHFFFAOYSA-N	421.500	1.262	30	40	HDEB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	23436991	ZBQJQMJXZAZVIT-GAJHUEQPSA-N	423.517	1.703	30	40	HDEB	
C=CCn1c(=O)/c(=C/c2sccc2C)s/c1=C(\C#N)C(=O)NCc1ccco1	33538182	QTNGWXFTAJAXDT-SCYXUETKSA-N	411.508	1.878	30	40	HDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C	100431290	UFUJVDBLKWSXDI-HUIKVJECSA-N	423.513	1.554	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)[C@H]1CCCO1	105351022	ATHUUOXJPZQFNT-JGPPNWPKSA-N	402.444	1.745	30	40	HDEB	
COCCn1cnc2c(N3C[C@H]4CN(C(=O)c5ccc(C#N)cc5)C[C@@H]4C3)ncnc21	1888922113	HTEWHINMPUXZON-ROUUACIJSA-N	417.473	1.553	30	40	HDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)c(C)n1	13690760	GOPVWALXKBCTAK-IBGZPJMESA-N	423.473	1.399	30	40	HDEB	
CC(C)CN(CC(=O)N[C@@](C)(C#N)C1CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	48304136	PVNBTHNIXSHOOG-FQEVSTJZSA-N	404.515	1.046	30	40	HDEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)O)C(=O)[C@@]12C	103025719	CCXDRVRDUNLDLW-PBAKHKOTSA-N	415.398	1.633	30	40	HDEB	biogenic
CNC(=O)[C@H](C)NC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1	604403860	ARTHRGRJHFKZCT-ARNPGYACSA-N	422.865	1.888	30	40	HDEB	biogenic
CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1	4285156	YKQPDNDGZWYORT-YDZHTSKRSA-N	417.473	1.984	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N(C)CC(=O)Nc2ccc(OC)cc2)c1	12909246	IDRHAWGQMUFGAS-UHFFFAOYSA-N	415.471	1.317	30	40	HDEB	
Cc1nnc2ccc(N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)nn12	1889119434	GRFNLCYDUUJDHC-UHFFFAOYSA-N	411.554	1.448	30	40	HDEB	
C=CCN(Cc1ccc(OC)cc1)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	55891073	ZVQCWWWZTOVGIJ-MRXNPFEDSA-N	419.503	1.375	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)[C@H](OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	77256957	LQQVURUBFJKELJ-JHLDMZJNSA-N	422.474	1.605	30	40	HDEB	biogenic,in-vitro
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N	100644208	HGJRFQWNUYRVCA-BPUTZDHNSA-N	402.366	1.722	30	40	HDEB	
CCOC(=O)C[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	100767958	HCECXNKBMVAQIW-HNWHQBHDSA-N	413.538	1.632	30	40	HDEB	
O=C(NCc1ccccn1)c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	6738971	DQQXNQFSNCBGJB-CVEARBPZSA-N	402.501	1.501	30	40	HDEB	
C#CCn1cc(CN2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)c2ccccc21	12117791	HDUJMUVRHFQXRE-UHFFFAOYSA-N	403.486	1.753	30	40	HDEB	
COC(=O)[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409346439	NZDRBALKRJMVAW-NSHDSACASA-N	412.358	1.833	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5205771	URKQCMABCFNQNR-NFPAXOPASA-N	414.480	1.678	30	40	HDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(Cl)c(Cl)c2)c1=O	7015766	OZARDTDHARNBOD-UHFFFAOYSA-N	411.245	1.489	30	40	HDEB	
COc1cc(C#N)ccc1OCC(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	12894398	MVTGWPIEHZXURQ-HZPDHXFCSA-N	408.476	1.140	30	40	HDEB	
C#CC[C@H](NC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1)C(N)=O	95441683	XHLCCRSMLZBLSE-KRWDZBQOSA-N	400.456	1.678	30	40	HDEB	
CC(/C=C\C(O)=C1\C(=O)CNC1=O)=C\[C@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@H]3O[C@]32C)[C@H]1C	104082671	URGUBECARCAPRI-ONQJPWNYSA-N	417.458	1.513	30	40	HDEB	
Cn1ccnc1C(=O)NC[C@@H]1CC2(CCN(Cc3ccc(OCC#N)cc3)CC2)O1	306139849	UCEWPESQVCBIKI-IBGZPJMESA-N	409.490	1.876	30	40	HDEB	
N#Cc1ccc(N2C[C@@H]3CN(C(=O)Cn4cnc5ccccc5c4=O)C[C@H]3C2)nc1	1888918219	AMBDYROYPPHQJH-IAGOWNOFSA-N	400.442	1.258	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	5490209	ZPDDKTAKLGEGJV-GXWWUJSJSA-N	402.881	1.806	30	40	HDEB	
C[C@]1(NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CCS(=O)(=O)C1	72343169	XXIRCBOFRFTEON-QFIPXVFZSA-N	420.494	1.974	30	40	HDEB	
NC(=O)COc1ccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	409214846	YNMRYNWXADIPST-XKZIYDEJSA-N	410.482	1.382	30	40	HDEB	
CC(=O)O/N=C(\c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1	8690726	YGJWIABZGUHXEO-HMMYKYKNSA-N	409.790	1.260	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	9235862	XDTGBRSBDMCCIP-CSYCWZJQSA-N	418.443	1.821	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)[C@H](OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@H]12	255897359	LQQVURUBFJKELJ-VSEGIKEQSA-N	422.474	1.605	30	40	HDEB	biogenic,in-vitro
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccco1	9357062	FEBYMJKWOQIJSK-INIZCTEOSA-N	402.359	1.775	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)n(C[C@@H]2CCCO2)c1C	9549159	NLEYUGVOVFFDAB-CVEARBPZSA-N	408.524	1.213	30	40	HDEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(-c4cccnc4)o3)CC2)o1	31529333	UCAXUJOUMVYSIH-UHFFFAOYSA-N	411.447	1.741	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	95483917	QSBDSJZPUKEHMQ-PQONFGHASA-N	404.897	1.596	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1	102737650	QLNTXUSIZMACOQ-SELCWUDQSA-N	414.462	1.764	30	40	HDEB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1	8157138	NBOIQCGHZGTMFI-JBVUFVISSA-N	407.492	1.483	30	40	HDEB	
CO/N=C(\C(=O)NN1CC(=O)S[C@@H]1c1ccco1)c1csc(NC(C)=O)c1	12364326	XRGNWWQJDIZTHM-BAACNHRGSA-N	408.461	1.955	30	40	HDEB	
Cc1ccccc1NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	13005882	FRTDMOFRQIMSOC-AWEZNQCLSA-N	401.444	1.715	30	40	HDEB	
CC(=O)OC[C@@H](O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118926551	TYKFSLOWQCQNQJ-AAZVSSJSSA-N	404.503	1.920	30	40	HDEB	
N#Cc1nc2c(-c3nc4ccccc4c(=O)[nH]3)c(N)n(C[C@H]3CCCO3)c2nc1C#N	1806016	WVJDQFDHKCWSGB-LLVKDONJSA-N	412.413	1.839	30	40	HDEB	
CS(=O)(=O)OC[C@H]1CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	2274717	QIMASXGTWQEFGS-BXUZGUMPSA-N	408.263	1.830	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1	23702340	ZFXLCIBEYNMMKK-UHFFFAOYSA-N	416.503	1.141	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	96458309	GZVCXLPGRKDZGE-VVMFYBRISA-N	419.322	1.697	30	40	HDEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccccn2)cc1	102584960	SCZNUAJCCFDMJO-LFVOPCPISA-N	412.442	1.911	30	40	HDEB	
Cn1c(=O)c2c(ncn2CC(=O)N(CCC#N)c2cccc(Cl)c2)n(C)c1=O	5117880	YJUYTYYXXBHDMO-UHFFFAOYSA-N	400.826	1.034	30	40	HDEB	
N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1	12030003	BOPVMZRKXHOAMI-QGZVFWFLSA-N	404.469	1.771	30	40	HDEB	
CCn1cc(S(=O)(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)cnc2OC)cn1	299738084	FBCLBOUNRRUOJP-UHFFFAOYSA-N	408.289	1.407	30	40	HDEB	
COc1ccccc1N1CCN(C(=O)COCC(=O)Nc2ccc(C#N)cc2)CC1	4676368	RSRWJRQAYJOJPE-UHFFFAOYSA-N	408.458	1.871	30	40	HDEB	
COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1OC	102869363	XGERFTWHEJUYTQ-GHNGSUTGSA-N	417.414	1.727	30	40	HDEB	
C[C@@H]1C[C@@]2(O)[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	118923400	JIXAKIBJVLZNKU-SIUWEIOMSA-N	410.482	1.091	30	40	HDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@@H]2c2ccccc2F)cc1	25179859	WFZVFDLYSHVPBA-LJQANCHMSA-N	414.433	1.995	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@@H](c3ccccc3OCC)NC(=O)N2)CC1	67287915	LZBISGAISXGVMG-HXUWFJFHSA-N	414.506	1.670	30	40	HDEB	
C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl	575424553	BFFBCVGLZBRAHE-HNNXBMFYSA-N	407.897	1.792	30	40	HDEB	
NC(=S)N/N=C/c1cc(Br)cc(I)c1O	113862350	DPRCSPIRKRRPNF-KGVSQERTSA-N	400.039	1.926	30	40	HDEB	
COc1ccc(/C=N/NC(N)=S)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	408896986	PLSYPMSLUKDKBO-RQZCQDPDSA-N	410.433	1.538	30	40	HDEB	
N#Cc1cccc(NC(=O)N2CCN3C(=O)OC4(CCN(C(=O)C5CC5)CC4)[C@@H]3C2)c1	1549162867	XDRGKRHTIJOBMW-SFHVURJKSA-N	423.473	1.998	30	40	HDEB	
N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc12	19961489	FSXYFJHBFDZGJF-IAGOWNOFSA-N	401.426	1.983	30	40	HDEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)OC(C)C)c(OC)c2)C1=O	408601276	JNPOAKZTAHXFFJ-NTEUORMPSA-N	402.403	1.673	30	40	HDEB	
N#Cc1c2n(c(=O)n(CC(=O)N3N=C(c4ccco4)C[C@H]3c3ccco3)c1=O)CCC2	9336726	IQVHANYHWDBHPI-INIZCTEOSA-N	419.397	1.392	30	40	HDEB	
N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)cc1	12031521	YTZGJXOFIVEXGR-OAHLLOKOSA-N	422.459	1.910	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ncccn3)CC2)n(C[C@H]2CCCO2)c1C	36385116	ZILANCBBWKUMCQ-GOSISDBHSA-N	423.521	1.706	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	102752807	HOEKDGIMSQHFRO-WOOAAIBNSA-N	410.474	1.780	30	40	HDEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cc(C)on2)nnc1[C@@H]1CCS(=O)(=O)C1	23175150	GQQHBRONAMDWPN-VXGBXAGGSA-N	411.509	1.782	30	40	HDEB	
COCCNC(=O)c1ccc(Cl)c(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	6918155	BQDOKYRYLXVRIN-OLZOCXBDSA-N	403.913	1.206	30	40	HDEB	
CC(C)n1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	9192873	VOZIYROZYAIKLJ-CNHKJKLMSA-N	421.255	1.918	30	40	HDEB	
CCOC(=O)c1cnc(SCC(=O)OCC(=O)NC2(C#N)CCCCC2)nc1N	9633680	OFRABUKUXXIQNC-UHFFFAOYSA-N	421.479	1.213	30	40	HDEB	
COCCNC(=O)CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1	22190160	UWFICZREPANFJJ-UHFFFAOYSA-N	415.469	1.738	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315349	SXFLGAJDTFDFCV-MQINBFPNSA-N	414.480	1.330	30	40	HDEB	
C=CCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccncc1	6907737	HIDOWCVEOAHFJJ-AWEZNQCLSA-N	407.521	1.264	30	40	HDEB	
N#CCCN(C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O)c1ccc(F)cc1	8037088	YVRAQFORVIXXNS-UHFFFAOYSA-N	416.409	1.480	30	40	HDEB	
C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1	13512379	AUKIVXOKIJIXPI-UHFFFAOYSA-N	405.252	1.809	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@H](c2cccnc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102552294	XTIFYROYULNBNF-GROYHEBESA-N	413.386	1.420	30	40	HDEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O	108849304	RSGJDGCYCMORSW-LVXYXVKQSA-N	420.510	1.721	30	40	HDEB	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@@H](O)[C@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	5341518	COBQTOZVOKAIHU-WSBAINFUSA-N	418.442	1.231	30	40	HDEB	
COC(=O)C[C@H]1C(=O)NCCN1c1c2c(c(C#N)c3nc4ccccc4n13)CCC2	5248354	FDZBEHPOSSTXKE-SFHVURJKSA-N	403.442	1.716	30	40	HDEB	
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCOCC1	9262946	PTTFDRAHQPTXBT-UHFFFAOYSA-N	419.482	1.735	30	40	HDEB	
Cc1cc(C)nc(N/C(=N/C(=S)NC[C@H]2CCCO2)NCCc2c[nH]cn2)n1	18054433	UNJLGHATDSOMRQ-OAHLLOKOSA-N	402.528	1.470	30	40	HDEB	
CC(C)CN(CC(=O)N[C@](C)(C#N)C1CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	48304138	PVNBTHNIXSHOOG-HXUWFJFHSA-N	404.515	1.046	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	77256952	LQQVURUBFJKELJ-MQYGGCQFSA-N	422.474	1.605	30	40	HDEB	biogenic,in-vitro
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc(Cl)c1OCC(=O)O	4545763	DEKOZJHYEARQFI-SFQSVEOBSA-N	404.806	1.953	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2C[C@H](O)c1ccccc1	33930328	ZSYHQTHMSXFWOB-BFTVFPACSA-N	404.430	1.603	30	40	HDEB	
C#Cc1cccc(NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2OC)c1	40040657	SNPXPCFQNHFNRF-SFHVURJKSA-N	414.483	1.848	30	40	HDEB	
C#CCNC(=O)[C@H](C)N1CCC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C1	95443373	QXVTVLMMXNQKGM-KSZLIROESA-N	420.554	1.352	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3ccnc3)cc2)CC1	36391369	MYWNXVRHVLJDLN-UHFFFAOYSA-N	421.482	1.891	30	40	HDEB	
C=CCOC(=O)c1c(C)n(S(C)(=O)=O)c2cc(OC)c(NS(C)(=O)=O)cc12	6142924	ZGXFUANVQGCVCQ-UHFFFAOYSA-N	416.477	1.480	30	40	HDEB	
COC(=O)CSc1[nH]c(/N=C(/Nc2ccccc2)SC)c(C(N)=O)c1C(N)=O	16189847	WRBHGCKSAWTDRF-UHFFFAOYSA-N	421.504	1.940	30	40	HDEB	
COC(=O)c1ccc(/C=c2/sc(=C(C#N)C#N)n(-c3ccc(F)cc3)c2=O)cc1	2648023	BCJSRJWVSMOYKK-VCHYOVAHSA-N	405.410	1.851	30	40	HDEB	
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1	4316522	IWLNYSRLKFHGFS-UHFFFAOYSA-N	412.469	1.309	30	40	HDEB	
COC(=O)[C@]1(CC(=O)C(c2ccccc2)c2ccccc2)NC(=S)NC(=O)[C@@H]1C#N	5567202	CNVBNMXZQUMWIL-KSFYIVLOSA-N	421.478	1.834	30	40	HDEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1	6187389	WMDCPZPPEKGZNW-LFVOPCPISA-N	409.442	1.836	30	40	HDEB	
N#C/C(C(=O)N1CCCC1)=c1/s/c(=C/c2ccccn2)c(=O)n1-c1ccccc1	6191058	XWZDKEWFZIYTCD-DWKLJOBNSA-N	402.479	1.419	30	40	HDEB	
N#Cc1cccnc1NCCNC(=O)[C@@]1(NC(=O)OCc2ccccc2)CCOC1	96003746	RWIHBACDJJYLGL-OAQYLSRUSA-N	409.446	1.567	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	5307494	YXXXZIUCEFYEBK-ZSPRGJAKSA-N	402.881	1.806	30	40	HDEB	
Cc1cc(C)nc(N/C(=N/C(=S)NC[C@@H]2CCCO2)NCCc2c[nH]cn2)n1	18172776	UNJLGHATDSOMRQ-HNNXBMFYSA-N	402.528	1.470	30	40	HDEB	
CNC(=O)c1nnn(/N=C\c2ccc(OC)cc2)c1OCC(=O)c1ccc(OC)cc1	33337983	LZGXAFBXWQWHLU-FMCGGJTJSA-N	423.429	1.799	30	40	HDEB	
C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1	575424440	AHGUKLAQMNPDBA-QGZVFWFLSA-N	416.521	1.408	30	40	HDEB	
NS(=O)(=O)c1ccc(NC(=S)N/C=C2/C(=O)Nc3ccccc3C2=O)cc1	104300941	YTEDHMTXASSNEL-UKTHLTGXSA-N	402.457	1.339	30	40	HDEB	
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]2C1	1888879622	LQXFYECTHRPBBG-ULQDDVLXSA-N	422.514	1.450	30	40	HDEB	
COC(=O)/C=C1\SC(/C(=N\Nc2ccccc2OC)C(=O)N2CCCC2)=NC1=O	1410324	UYCMWWMBGLSELB-KRTAVAKFSA-N	416.459	1.814	30	40	HDEB	
O=C1/C(=N\NC(=S)NCc2ccccc2)c2ccccc2N1CN1CCOCC1	22078305	FNOWVXQECCCRRU-NMWGTECJSA-N	409.515	1.691	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	245229920	IMPKGEDPKCNLJL-HVRFAWQISA-N	415.534	1.687	30	40	HDEB	
CO[C@H]1OC[C@@H](N)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4887658	SXHOGQAHZPCOBU-MLYOOKFZSA-N	421.471	1.625	30	40	HDEB	
COc1ccccc1/C(N)=N/OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	8986469	QXMOMWOJOYPZHP-ZDUSSCGKSA-N	411.414	1.683	30	40	HDEB	
Nn1cnnc1N/N=C/c1cc(Br)cc(I)c1O	16383224	JYLFDZHLOXEPNI-QLKAYGNNSA-N	423.012	1.511	30	40	HDEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccnc1	20229426	QTBXNPYIEKDFCG-LJQANCHMSA-N	409.442	1.993	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	105348615	NUCJUNLGIPQTEI-IZYPFPKKSA-N	408.501	1.670	30	40	HDEB	
C=CC[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC	5713920	KMTAWRUJHTUACP-STQMWFEESA-N	400.472	1.845	30	40	HDEB	
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)N1CCCS	8741089	JEBMRUPFUNFZPZ-RDTXWAMCSA-N	404.448	1.504	30	40	HDEB	
C#CCOc1nc2c(c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)n1C	12436871	BBQRYFRSDSQGEL-UHFFFAOYSA-N	403.236	1.257	30	40	HDEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCCN1CCN(c2ncccn2)CC1	32334107	JVWKQKQQDYXPSE-UHFFFAOYSA-N	419.489	1.983	30	40	HDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(N(C)C)cc1	4193789	AKPYJSDHLCSJHM-QGZVFWFLSA-N	410.474	1.711	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)[C@@H]1CCCO1	9447539	DSVUHVPGLNEDBD-ZPDCLGIMSA-N	424.500	1.238	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)c1	12990580	ICLPGQTYWHIXAO-LBPRGKRZSA-N	421.862	1.831	30	40	HDEB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@@H](CNC(=O)C1(C#N)CCCC1)OC2	1614940821	OIDDHYSXAHHRQW-KRWDZBQOSA-N	421.501	1.992	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	9450390	NPYNBYHBAPTNEN-GXWWUJSJSA-N	418.880	1.043	30	40	HDEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C(N)=O)cc4)c(C)c(C)n23)n(C)c1=O	72233890	IDYCPUILJHQBKL-UHFFFAOYSA-N	406.446	1.430	30	40	HDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H](CO)Cc2ccc(F)cc2)cc1	72311516	JOBUEDCEBQPMEE-INIZCTEOSA-N	404.463	1.318	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	13557334	SXFLGAJDTFDFCV-SGOHWPKCSA-N	414.480	1.330	30	40	HDEB	
N#Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1Cl	102395121	HWTLFLXVEGZQHP-OKILXGFUSA-N	403.822	1.869	30	40	HDEB	
N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1	206605864	HPKMIUOVRHSFKQ-UHFFFAOYSA-N	415.475	1.314	30	40	HDEB	
COc1ccc(-c2cc(C)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(=S)c2C#N)cc1	5955352	NTZABGIKZBEEJL-VHPHOLNESA-N	418.471	1.046	30	40	HDEB	
O=C(Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NC[C@H]1CCCO1	67341993	CYMCPQSLNSDKJU-OAGGEKHMSA-N	409.533	1.014	30	40	HDEB	
N#Cc1nccnc1N1CCC(CNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1	206603426	CFIIJNSCGYJHOF-QGZVFWFLSA-N	404.474	1.734	30	40	HDEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	9450527	ZEJOZMGFQYMJCG-FPYSRQLISA-N	414.306	1.964	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314156	URKQCMABCFNQNR-OFGXNVERSA-N	414.480	1.678	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccccn2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102559004	XRXOCKPTTVOCLB-GROYHEBESA-N	413.386	1.420	30	40	HDEB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1	7158119	AAJCTZWBUDIHFQ-UHFFFAOYSA-N	415.471	1.763	30	40	HDEB	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]1(C)CCC[C@@](C)(COCO)[C@H]1C[C@H]3O	68602308	YCOBYROHVHKCIM-PIPDGMKBSA-N	422.518	1.584	30	40	HDEB	
Cc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310652	VCJZMHGFNOJMDH-WTIFFKHKSA-N	412.489	1.006	30	40	HDEB	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	3872622	OHCQJHSOBUTRHG-CIJPKENRSA-N	410.507	1.520	30	40	HDEB	
C=CCNc1nnc(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)s1	5784581	MIPTYKYBOQNDKC-LBPRGKRZSA-N	404.583	1.900	30	40	HDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)cc1	13010662	NOMNSKUNNUHPFK-INIZCTEOSA-N	400.456	1.510	30	40	HDEB	
COc1ccc(S(=O)(=O)N(N=C(C)C)[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575426670	XZVCLZDKWMMICZ-ZDUSSCGKSA-N	417.509	1.227	30	40	HDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(C)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213	4581247	ORBWXJYKYKQBOZ-LADGPHEKSA-N	421.449	1.683	30	40	HDEB	
C=CCNC(=S)N1CCN([C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)O)CC1	6855806	PGKZCIFJAKPCRS-HNNXBMFYSA-N	410.927	1.800	30	40	HDEB	
Cc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310659	VCJZMHGFNOJMDH-RUIRWZRLSA-N	412.489	1.006	30	40	HDEB	
COc1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1[N+](=O)[O-]	13940881	MLWWPNWLURXPAS-WOJGMQOQSA-N	404.404	1.381	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2c(NC[C@@H](C)O)nc3ccccn3c2=O)SC1=S	16735871	MZLAWANMCHFUGO-NASPGAHYSA-N	402.501	1.874	30	40	HDEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@@H]3C[C@H]12	22792266	DCMSSKJGUVGMJI-QBRBXANFSA-N	406.567	1.927	30	40	HDEB	
COc1ccc(-c2csc(C3=C(N)N(CCS(=O)(=O)N(C)C)CC3=O)n2)cc1	604419614	IFBVEAMWEUPLTB-UHFFFAOYSA-N	422.532	1.222	30	40	HDEB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N[C@](C)(C#N)C2CC2)cc1	14084692	LKNBCZFZEHLIGE-JBVUFVISSA-N	405.476	1.237	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	33633173	QGXSKKOWDFZPIV-IBOVZRNCSA-N	420.458	1.762	30	40	HDEB	
CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3OCCc4ccccc43)CC2)CC1	1889139336	KZRGKXCMFAVRLR-QHCPKHFHSA-N	411.546	1.559	30	40	HDEB	
Cn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	4812054	RSJMMVQXSLKXJP-WSDLNYQXSA-N	404.430	1.634	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	5270633	QSBDSJZPUKEHMQ-XMPKOVAPSA-N	404.897	1.596	30	40	HDEB	
Cc1sc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(C#N)c1C	6300152	NYYCQYWTAPKUFY-UHFFFAOYSA-N	418.504	1.252	30	40	HDEB	
CCn1cc(C#N)c(=O)n(CC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)c1=O	10855724	ZQCQCYSHEMBGIX-UHFFFAOYSA-N	424.457	1.258	30	40	HDEB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	226087963	KAJWWUINEQYNON-UHFFFAOYSA-N	403.460	1.695	30	40	HDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(C)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213	3624811	ORBWXJYKYKQBOZ-VWNXMTODSA-N	421.449	1.683	30	40	HDEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@@]12C(=O)N(C(C)=O)c1ccccc12	10339245	FITXKDFAFATMKQ-KPWVOAKYSA-N	410.426	1.834	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C\c3ccncc3)n2Cc2ccc(F)cc2)n(C)c1=O	33437475	RCZQYUNGSOELFP-KSEXSDGBSA-N	407.409	1.462	30	40	HDEB	
CCOc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309011	LCRQZKQYKCZSEU-WTIFFKHKSA-N	412.489	1.552	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(OC)c2)C(=O)NC1=S	408903011	NNOUPXCXNGDXRG-UKTHLTGXSA-N	404.444	1.450	30	40	HDEB	
CCCCCCn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C	4312676	IYXUOCCGDCOAGK-RGVLZGJSSA-N	400.439	1.861	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccn1)c1ccc([N+](=O)[O-])cc1	9360575	IZTXPBMUDSNTKC-QGZVFWFLSA-N	413.386	1.577	30	40	HDEB	
CCn1nnc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc21	16000081	JFLSNHCSTXGFJW-UHFFFAOYSA-N	424.486	1.470	30	40	HDEB	
CCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C	4033988	WRJGTYQBFQVWME-GIJQJNRQSA-N	405.256	1.662	30	40	HDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O	10803088	XKXITWMMXCQOSH-NRFANRHFSA-N	407.430	1.294	30	40	HDEB	
COc1ccccc1CN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1	19959160	XPLJRNSELBCIQL-UHFFFAOYSA-N	417.491	1.308	30	40	HDEB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)C2(C#N)CCOCC2)c(=O)[nH]c1=O	95394307	AUPCOXVXFXGOJE-UHFFFAOYSA-N	415.450	1.365	30	40	HDEB	
N#CC1(NC(=O)CN2CCN([C@H]3CCCN(c4ccccc4)C3=O)CC2)CCCC1	95999737	XUQFQUWWVQCDFN-FQEVSTJZSA-N	409.534	1.752	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	245230701	XANIKYZLQSODCB-KYGACCNGSA-N	413.518	1.441	30	40	HDEB	
CN1CCN(c2ncc3c(n2)[C@]2(CCN(C(=O)c4ccc(C#N)cc4)C2)COC3)CC1	306129645	IIWSLTHWBMYISE-QHCPKHFHSA-N	418.501	1.414	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	5397318	BGFZWJUQGDMKOI-VLCBPTRESA-N	416.908	1.802	30	40	HDEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1CCOCC1	9442046	MOUVZQIMRZVLKI-YDZHTSKRSA-N	423.425	1.563	30	40	HDEB	
COc1cc(OC)c(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1Br	9319235	QMDSPBQCRSRRAN-OHUUDMDPSA-N	416.253	1.863	30	40	HDEB	
C=CC[C@H](NC(C)=O)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	40128312	FHMSNVXZBNRWJZ-ZDUSSCGKSA-N	424.460	1.903	30	40	HDEB	
COc1cc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)ccc1O	869144	QEMWMBCBKAGCNR-OAHLLOKOSA-N	403.394	1.953	30	40	HDEB	
COCCNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1	13629958	AXGQXPRLDLDXRI-UHFFFAOYSA-N	423.473	1.113	30	40	HDEB	
COC(=O)c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)cc1	408720850	FTCNJQRKAVRDNW-NHDPSOOVSA-N	418.417	1.837	30	40	HDEB	
C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12	4199281	KICILADMDAUTLF-HYARGMPZSA-N	408.466	1.472	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	9235872	XDTGBRSBDMCCIP-FNLIHQSHSA-N	418.443	1.821	30	40	HDEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCc3cccs3)CN2)cc1	19330251	PQZMZLDJMWJRFC-UHFFFAOYSA-N	407.521	1.404	30	40	HDEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1	22094858	LVYKGXUDJZXORJ-UHFFFAOYSA-N	421.563	1.916	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	100937610	ISHJBMAYGMMJFR-NMYYYKRWSA-N	420.871	1.945	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315724	MPKGIKMGKTVAEM-DLUYNBLVSA-N	424.422	1.833	30	40	HDEB	
C=CCNC(=S)N1CCN([C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)O)CC1	6855808	PGKZCIFJAKPCRS-OAHLLOKOSA-N	410.927	1.800	30	40	HDEB	
COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N[C@@H](C#N)C(N)=O)c2n1	13644922	SAMPGNJMAFWIIA-LBPRGKRZSA-N	400.345	1.450	30	40	HDEB	
N#Cc1cc([N+](=O)[O-])cnc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	32806308	FNFZTTSKRIORCO-UHFFFAOYSA-N	413.459	1.861	30	40	HDEB	
COC(=O)CCCC[C@H]1SC[C@@H](NC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	4977161	NWNDHJXWNGVMQZ-BFYDXBDKSA-N	415.533	1.979	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	9580964	KOPHUUDIYQRMQH-DDVQTAGUSA-N	419.322	1.697	30	40	HDEB	
O=S(=O)(/N=C1/C=C2N(CCO)CCO[C@]2(O)c2ccccc21)c1ccc(F)cc1	16676070	XBSIFSAFRVJCRF-AFHODHPKSA-N	418.446	1.371	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	65734036	UXZCDTDGPVVXFM-APRQOCPKSA-N	420.502	1.323	30	40	HDEB	biogenic,in-vitro
CCOC(=O)C[N+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	100767964	HCECXNKBMVAQIW-AKWTXTGYSA-N	413.538	1.632	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	101308546	OOKPZKSDHRRHNT-DLUYNBLVSA-N	408.423	1.953	30	40	HDEB	
CC(C)(C)N/N=C(/C(=O)Nc1nc(=S)[nH][nH]1)[C@H]1C(=O)Nc2ccccc2[S@@]1=O	104291858	OXMMNWQZXAMBFO-ZEEQFJESSA-N	421.508	1.278	30	40	HDEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@H](C(=C)C(=O)O)[C@H](O)[C@@H]1C(=C)CO	252463552	CBLZOHGNZALBTH-QKYKLOINSA-N	422.474	1.786	30	40	HDEB	biogenic,in-vitro
N#Cc1ccc(NC(=O)N2CCN3C(=O)OC4(CCN(C(=O)C5CC5)CC4)[C@@H]3C2)cc1	1549160531	GIQYROIZOLUJPA-SFHVURJKSA-N	423.473	1.998	30	40	HDEB	
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	5956134	RXCLXNSXZYZMNY-SXXASDTRSA-N	418.471	1.200	30	40	HDEB	
O=C(Cn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35436222	FSAAHURBXZFZQN-UHFFFAOYSA-N	414.443	1.704	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	100937436	NZDGXLZOCFCUAQ-TXXBVZAJSA-N	416.908	1.802	30	40	HDEB	
CCOC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409404934	FJYCVXNREOZBBO-DSIZOQBWSA-N	413.386	1.678	30	40	HDEB	
CN(CC(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)c1ccc(C#N)cc1	12981525	DWPSPHLXJMVLMC-UHFFFAOYSA-N	401.444	1.979	30	40	HDEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1	20461527	LUQAWHKARJFDHW-SFHVURJKSA-N	415.471	1.768	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)cc1	32772495	KDXAWOKGVICEHB-UHFFFAOYSA-N	423.454	1.755	30	40	HDEB	
N#Cc1cccc(C(=O)N2CC3(C2)CN(CC2CC2)[C@@H](C(=O)N2CCCCO2)CO3)c1	575402567	CLKOHMPDGQOKQG-HXUWFJFHSA-N	424.501	1.418	30	40	HDEB	
C=CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1	2652349	AAAMCLGPFAETMZ-UHFFFAOYSA-N	418.471	1.979	30	40	HDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12	3420360	XHQAVMOIVQXKSH-DIFFPNOSSA-N	409.489	1.876	30	40	HDEB	
O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1	72370085	UCUPHCYLXVHMEH-GDWCLCACSA-N	404.364	1.746	30	40	HDEB	
CN1CCc2c(C#N)c(SCCN3CCOCC3)nc(N3CCOCC3)c2C1	20648658	GVKLLQCVZAADPU-UHFFFAOYSA-N	403.552	1.202	30	40	HDEB	
N#Cc1c(CCCNC(=O)c2ccc(C(N)=O)cc2)nn(-c2ccc(F)cc2)c1N	25161975	HLPVJBIBAZPUGQ-UHFFFAOYSA-N	406.421	1.927	30	40	HDEB	
CC(=O)C1=C(O)[C@@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O	40163495	IRCLZBUBOWPFCH-KFVPTDEHSA-N	411.410	1.265	30	40	HDEB	
CCOC(=O)C[N@@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	252460644	HCECXNKBMVAQIW-GHQRZLFVSA-N	413.538	1.632	30	40	HDEB	biogenic
C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(F)cc1	59500249	LLFYKOUKASJPLV-ZVHZXABRSA-N	401.446	1.520	30	40	HDEB	
N#Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	6526650	OALAQLLTBCSERZ-UHFFFAOYSA-N	401.444	1.597	30	40	HDEB	
C=CCn1c(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)nc2ccccc2c1=O	8282301	VYSZZYXOHVRRGT-SFHVURJKSA-N	407.517	1.368	30	40	HDEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(C(=O)OCC)cc2)n(C)c1=O	6804477	XFAOHJLHDYJGPX-UHFFFAOYSA-N	409.446	1.801	30	40	HDEB	
C=CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1	9508307	CJZAANMGIGFIJS-UHFFFAOYSA-N	424.504	1.152	30	40	HDEB	
C#CC[C@@H](NC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1)C(N)=O	95441684	XHLCCRSMLZBLSE-QGZVFWFLSA-N	400.456	1.678	30	40	HDEB	
Cc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318124	ZDMBMAQWDXCZAD-RUIRWZRLSA-N	412.489	1.006	30	40	HDEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)N2CCN(C)CC2)S1(=O)=O	217031287	JTQCVVQOMHMDHG-UHFFFAOYSA-N	421.519	1.545	30	40	HDEB	
Cc1nn(C/C(N)=N/OC(=O)c2nn(C)cc2Br)c(C)c1[N+](=O)[O-]	36612104	IHSGVMCFALMLMZ-UHFFFAOYSA-N	400.193	1.033	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	102747323	ALZLJKPIUUDION-GHNGSUTGSA-N	411.462	1.175	30	40	HDEB	
CC1=C[C@H](O)[C@@H]2C=CCC[C@@H]3O[C@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@H]13	1534676449	ZVOOXIHXOLLLNG-MPXQFNROSA-N	403.519	1.898	30	40	HDEB	
COCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc12	2249587	HVXOUDWPBDFRBZ-BHGWPJFGSA-N	420.429	1.836	30	40	HDEB	
CCS[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@H]1/N=C(\C)S	5424409	YJKFHLWIRBGTBA-OWYFMNJBSA-N	407.510	1.608	30	40	HDEB	
N#Cc1c(CCCNC(=O)CSc2nnnn2C2CC2)nn(-c2ccccc2)c1N	33023583	SBEUJJYEQGBKLK-UHFFFAOYSA-N	423.506	1.489	30	40	HDEB	
N#CCCN1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1	36360709	QENPIGMCCUZDRA-IBGZPJMESA-N	402.426	1.912	30	40	HDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@H]2c2ccc(O)cc2)cc1	3766485	GWEIBPFKTCZAIE-IBGZPJMESA-N	412.442	1.561	30	40	HDEB	
Cc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	5204085	JZZVYCZPXDJGGC-VHLXVWNNSA-N	400.453	1.600	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	17027678	LXFLCLLTFCKKFB-NVYDRDRZSA-N	408.423	1.953	30	40	HDEB	
N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1	12030005	BOPVMZRKXHOAMI-KRWDZBQOSA-N	404.469	1.771	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(F)c3)NC(=O)N2)CC1	67287285	RUNOYUHBKJLBAG-LJQANCHMSA-N	402.470	1.800	30	40	HDEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	9015283	LJYAXIZTLILOLM-INIZCTEOSA-N	417.399	1.731	30	40	HDEB	
C=CCNC(=O)[C@H](C)OC(=O)[C@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2	32776205	AXMHTFZFWXITQJ-UCOGDWOESA-N	404.507	1.399	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	95483916	QSBDSJZPUKEHMQ-OIHRWXRTSA-N	404.897	1.596	30	40	HDEB	
CCOC(=O)C[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]1C[C@@H]([C@H]3[C@@H]5O)[C@@H](CC)[C@H]2O	103712876	HCECXNKBMVAQIW-MSYAWNARSA-N	413.538	1.632	30	40	HDEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1O[C@@H](C)C(=O)O	409407232	LWXILWUFYQTANN-KMNSEVKQSA-N	414.414	1.697	30	40	HDEB	
COC(=O)[C@@H]1[C@@H](C)[C@]1(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	6588572	LBINTKZVSNAFLM-AZOIQLNYSA-N	405.476	1.749	30	40	HDEB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)COc1ccccc1C#N	8284766	DLQARDOXKDSDKU-UHFFFAOYSA-N	408.458	1.871	30	40	HDEB	
Cc1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	9580950	ZDMBMAQWDXCZAD-LKXWOGMASA-N	412.489	1.006	30	40	HDEB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O	12980133	HEFGIYWEVDUIGE-KSFYIVLOSA-N	423.425	1.688	30	40	HDEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	4199280	JZESKBNIHCCPEI-HYARGMPZSA-N	422.493	1.781	30	40	HDEB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1C#N	11906431	LMFVBHCUVBDAKL-UHFFFAOYSA-N	421.456	1.434	30	40	HDEB	
Cc1ccc(C)c(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312920	SFQRIJHTGIFSRZ-RUIRWZRLSA-N	412.489	1.006	30	40	HDEB	
C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC	575426098	MNRMODQFXGNOFN-KRWDZBQOSA-N	416.521	1.408	30	40	HDEB	
N#Cc1cc2c(nc1N1C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C1)CCOC2	1888888429	ALBXPYLUZWUIKP-BGYRXZFFSA-N	424.526	1.924	30	40	HDEB	
COC(=O)c1ccc(C(=O)OC)c(/N=N/c2c(C)c(C#N)c(=O)n(CCO)c2O)c1	101114784	KQDXPWPLZWBAHC-QURGRASLSA-N	414.374	1.715	30	40	HDEB	
O=C1/C(=C\c2ccc(N3CCOCC3)s2)N(CCO)S(=O)(=O)c2ccccc21	12391972	QZVHEXJGZVHUSN-DTQAZKPQSA-N	420.512	1.805	30	40	HDEB	
O=C(NC[N+]12CCO[B-]1(c1ccc(Br)cc1)OCC2)c1ccccc1O	195792740	KJDLHCXWKRUPJD-UHFFFAOYSA-N	419.084	1.565	30	40	HDEB	
Cc1nnc2ccc(N3C[C@@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)nn12	1888914277	WKMGRSIPQPUKEI-HZPDHXFCSA-N	409.475	1.061	30	40	HDEB	
CC(/C=C\C(O)=C1\C(=O)CNC1=O)=C/[C@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@H]3O[C@]32C)[C@H]1C	104082676	URGUBECARCAPRI-GUWXNRATSA-N	417.458	1.513	30	40	HDEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccco2)N1C	104302305	LNTKHUDHTPXILC-HCBQRHTKSA-N	405.366	1.983	30	40	HDEB	
CS(=O)(=O)OC[C@H]1CO[C@](Cn2ccnn2)(c2ccc(Cl)cc2Cl)O1	4350025	OUZQOCFQMIHQSR-RISCZKNCSA-N	408.263	1.830	30	40	HDEB	
COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	100937512	PRWSMYRCUIFQAY-NIQMNWOISA-N	412.489	1.552	30	40	HDEB	
C[C@H]1C[C@@H](C)CN(C(=O)C[N+]23CC[N+](CC(=O)N4C[C@H](C)C[C@@H](C)C4)(CC2)CC3)C1	18193164	DSJCKQWXSCOIOJ-SMYYOOTLSA-N	420.642	1.656	30	40	HDEB	
Cc1cc(N2CCC[C@@H](N3CCN(C(=O)c4ccccc4C#N)CC3)C2=O)n(C)n1	96002474	NDULREXZLIHLPJ-LJQANCHMSA-N	406.490	1.554	30	40	HDEB	
CC(=O)ON=c1[nH]c2nonc2[nH]c1=Nc1ccc(I)cc1	408732026	OFQMOONUJHWFHH-UHFFFAOYSA-N	412.147	1.095	30	40	HDEB	
N#CCCN(CCC#N)C(=O)CSc1nnc(-c2cccs2)n1CCC(N)=O	12765513	URYUGFKPSYYDKY-UHFFFAOYSA-N	417.520	1.630	30	40	HDEB	
C#CCN1C(=O)[C@]2(N[C@H](C)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c2ccccc21	19858113	KYKKMVPIPARHBG-AJQRVKNESA-N	415.449	1.668	30	40	HDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c(C)n1	102738053	RBYSAQXZORBJSI-LFVOPCPISA-N	423.473	1.242	30	40	HDEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccccc2O)cc1)N1CCOCC1	3261207	QXNFQUBBUFSMBF-CPNJWEJPSA-N	420.516	1.734	30	40	HDEB	
CC(=O)Nc1c(O)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c1=O	20309894	NLCZZUHCGRZTDP-UHFFFAOYSA-N	419.488	1.977	30	40	HDEB	
C[C@@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)C1CC1	34879025	MVKUDXFDPGGOBE-INIZCTEOSA-N	416.956	1.516	30	40	HDEB	
NC(=O)C[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)C(=O)O	13554598	MIOXQAJKXLSRJO-QVYJARAXSA-N	416.411	1.188	30	40	HDEB	
COc1ccccc1CN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1	40387451	PKJJBEYAXLKAFU-UHFFFAOYSA-N	418.504	1.355	30	40	HDEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1C(C#N)(C#N)C2(C#N)C#N	245253841	HGJRFQWNUYRVCA-FVQBIDKESA-N	402.366	1.722	30	40	HDEB	
C=CCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12	2305261	KAZMPUPRRWQFPQ-UHFFFAOYSA-N	422.470	1.719	30	40	HDEB	
C=CCNc1nc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)cs1	14202304	XPHDLKLQQIWUDE-UHFFFAOYSA-N	410.402	1.931	30	40	HDEB	
COc1cc(/C=N/n2cnc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	21361741	CMZDHAFTCKHAFW-ZMOGYAJESA-N	422.441	1.525	30	40	HDEB	
CCN(Cc1ccc(C#N)cc1F)C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	48235108	ROSVGLNFDVOTDT-HZPDHXFCSA-N	407.467	1.081	30	40	HDEB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)CCC#N	72314807	ZISHXNMWHYQFDV-UHFFFAOYSA-N	424.523	1.279	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	575399425	RECKMAHULSZFNQ-JACZHYLASA-N	418.486	1.099	30	40	HDEB	in-vitro
COCCNC(=O)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)C2(C#N)CCCC2)C1	1565555441	AQWWZYSXUFRQFL-HXUWFJFHSA-N	414.510	1.293	30	40	HDEB	
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1	4316540	YEURRRNGTHYCMQ-UHFFFAOYSA-N	408.506	1.364	30	40	HDEB	
COCCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8132829	YVBVQKGHLYNYFQ-UHFFFAOYSA-N	419.441	1.332	30	40	HDEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	9579729	JHNDVJPXASKRQW-AMHNQIPVSA-N	414.306	1.964	30	40	HDEB	
C=CCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)c(C)c1	4554289	KKMABZPWPRUYQD-OAHLLOKOSA-N	411.499	1.486	30	40	HDEB	
C=C(C)Cn1c(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	25761962	HQNNTDCECIIYHQ-CIAFOILYSA-N	411.422	1.754	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	65734037	UXZCDTDGPVVXFM-JACZHYLASA-N	420.502	1.323	30	40	HDEB	in-vitro
N#Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	6838398	CBDXNZRYHLUBFD-UHFFFAOYSA-N	401.444	1.597	30	40	HDEB	
CC1CCC2(CC1)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N)C2=O	10055431	POLRZFJKNQNBEY-GJGORFQUSA-N	412.446	1.929	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCNCCO)[C@H]1c1cccnc1)c1ccc(Cl)cc1	25179960	LIZQBQSHPYTAQN-KRWDZBQOSA-N	401.850	1.895	30	40	HDEB	
CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	575424620	URHDTVWQEAZHAB-KRWDZBQOSA-N	413.565	1.468	30	40	HDEB	
COc1nc(N/N=C/c2cc(Br)ccc2O)nc(N2CCOCC2)n1	4491374	UFUOJADAACVKGX-RQZCQDPDSA-N	409.244	1.631	30	40	HDEB	
CCCN(C(=O)C[n+]1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	6787857	WRXHNZITKJEBFS-UHFFFAOYSA-O	408.482	1.206	30	40	HDEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccccc1O	9443159	WTBUBTSILPOODB-LDADJPATSA-N	406.420	1.767	30	40	HDEB	
N#Cc1cccnc1N1CCN(C[C@@H](CC(=O)NCc2ccccc2)C(=O)O)CC1	71279677	RCHAPXSZXTUEHV-LJQANCHMSA-N	407.474	1.483	30	40	HDEB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	19337211	KEVYWVINQMQAHC-IBGZPJMESA-N	406.467	1.584	30	40	HDEB	
Cc1cc(C)cc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309342	SXKLQZUXKGQUFP-AUVQNDJMSA-N	412.489	1.006	30	40	HDEB	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	144827766	OHCQJHSOBUTRHG-SYQPCMRISA-N	410.507	1.520	30	40	HDEB	
COC(=O)/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(C)cc2)n(-c2ccccc2)c1=O	12492317	LPCXBOCRSDTEEJ-LLPMHIJWSA-N	419.462	1.474	30	40	HDEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(C)C2=O)cc1OC	409192632	FPJUCOZFOLCTIQ-YRNVUSSQSA-N	412.183	1.834	30	40	HDEB	
CCN1CCN(C2=C(Cl)C(=O)C(N3CCN(CC)CC3)=C(Cl)C2=O)CC1	1004358	FDGTZKCTUSEFEA-UHFFFAOYSA-N	401.338	1.314	30	40	HDEB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)/N=C3/NCCS3)n2C)cc1	9263946	PWUAXJOVNRXLDZ-UHFFFAOYSA-N	420.520	1.065	30	40	HDEB	
COC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@@H]1OS(C)(=O)=O	13402003	NWNDHJXWNGVMQZ-ZOBUZTSGSA-N	415.533	1.979	30	40	HDEB	
COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@@H](C#N)C(N)=O)c3n2)cc1	13644939	PKBOSGQCPXDILH-ZDUSSCGKSA-N	418.335	1.531	30	40	HDEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCc3ccccc3)CN2)cc1	19330292	FMYPTBPTZAWMPJ-UHFFFAOYSA-N	401.492	1.342	30	40	HDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1	102736078	IFSSZULOEMUMHL-SELCWUDQSA-N	414.462	1.384	30	40	HDEB	
Clc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	4199283	TWNODFWSESWAJD-DEDYPNTBSA-N	403.874	1.644	30	40	HDEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O	9057050	KDVULXDLSRONME-LZYBPNLTSA-N	410.364	1.838	30	40	HDEB	
C=CCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21	9427410	FBUXAVNQDAOKHL-ICFTUWFRSA-N	420.537	1.978	30	40	HDEB	
COc1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1OC	12844681	JOCMVBDQIIDZMC-QFIPXVFZSA-N	422.441	1.659	30	40	HDEB	
N#Cc1cccc(C(=O)N2CC3(C2)[C@@H](COCc2cccnc2)CCS3(=O)=O)c1	306144657	ZLEYQVKNTLAEBG-LJQANCHMSA-N	411.483	1.799	30	40	HDEB	
COc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5201220	XQGWVCXBGDYSHD-NERIXLHVSA-N	412.489	1.552	30	40	HDEB	
Cc1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCN(C)CC2)cc1	22582700	BFJFAXRZARKPFJ-OAQYLSRUSA-N	405.502	1.910	30	40	HDEB	
C#Cc1cccc(NC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2OC)c1	40040658	SNPXPCFQNHFNRF-GOSISDBHSA-N	414.483	1.848	30	40	HDEB	
C[C@H]1CCC[C@@H](N2CNC(=NS(=O)(=O)c3cccc4nsnc34)NC2)[C@@H]1C	40387430	IOIXYWHCFWSVCR-OUCADQQQSA-N	408.553	1.971	30	40	HDEB	
COCCNC(=O)c1nnc2n1CC1(CC2)CCN(Cc2ccc(C#N)cc2)CC1	306140336	UQIJVUVOYPCHBV-UHFFFAOYSA-N	408.506	1.755	30	40	HDEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c1	9388421	BOAMVZCMZVMZBL-UHFFFAOYSA-N	400.435	1.424	30	40	HDEB	
C[C@@H](NC(=O)c1ccco1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12936910	RGQXTQBLPIJBNJ-GFCCVEGCSA-N	404.448	1.507	30	40	HDEB	
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@H]32)C(O)=NC1=S	33821856	LTTDPBPLIGUJHN-HNAYVOBHSA-N	415.475	1.527	30	40	HDEB	
N#Cc1cc2c(nc1N1CCN(c3ccc(N4CCOCC4)nn3)CC1)CCCC2	1888881798	CMPLISYBMBCCCJ-UHFFFAOYSA-N	405.506	1.785	30	40	HDEB	
CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)[C@H]1CCS(=O)(=O)C1	8692042	AHASJIZTACJIMC-HNNXBMFYSA-N	424.478	1.826	30	40	HDEB	
Cc1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n([C@@H]2CCS(=O)(=O)C2)n1	48354387	XKUJGKRLDYERKL-CQSZACIVSA-N	417.491	1.299	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	101308553	OOKPZKSDHRRHNT-ZNCPXNJHSA-N	408.423	1.953	30	40	HDEB	
O=C1Oc2ccccc2C(=O)/C1=C\NCCn1ccc2c(cnc3ccnn32)c1=O	1547200866	MDEDKSDCEVGZLG-RVDMUPIBSA-N	401.382	1.320	30	40	HDEB	
COc1cccc(CN2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	5323307	OGQINTPIGCDVSF-LKXWOGMASA-N	412.489	1.157	30	40	HDEB	
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1	56139984	XXKFTGPTPFCFHK-CYBMUJFWSA-N	402.494	1.017	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	105349811	ZXMDQAFMTFVMSB-IZYPFPKKSA-N	408.501	1.670	30	40	HDEB	
O=C1NC(=O)C(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)C(=O)N1	409081126	JVNLBJMVOYPLMX-ZVBGSRNCSA-N	414.443	1.834	30	40	HDEB	
C[C@@H]1CN(S(=O)(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)C[C@@H](C)O1	32810016	DZWFOXRHNQOSNG-HUUCEWRRSA-N	418.523	1.202	30	40	HDEB	
O=C(Cn1ncc2ccccc21)NCC#CCNC(=O)Cn1ncc2ccccc21	96011763	ZCSFFBNLXOWZEU-UHFFFAOYSA-N	400.442	1.322	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3OC)NC(=O)N2)CC1	67287615	AURKVOJREAABBD-HXUWFJFHSA-N	414.506	1.670	30	40	HDEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc3c(c1)OCO3)C1=C(N2)c2ccccc2C1=O	3641061	WYIMAOMISTUFTB-INIZCTEOSA-N	415.405	1.978	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccncc1	13731204	KXHJZPKCLYRLLJ-IBGZPJMESA-N	408.458	1.777	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	15894456	SBUZTPLJWLNWOQ-OKBFYLISSA-N	410.517	1.471	30	40	HDEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1n[nH]c(=O)c2ccccc12	35351440	RJHDGPMROHJZGT-UHFFFAOYSA-N	411.443	1.646	30	40	HDEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	9450523	ZEJOZMGFQYMJCG-QPEQGOCJSA-N	414.306	1.964	30	40	HDEB	
COc1ccc([C@H](CNC[C@@H](O)COc2ccc(C#N)cc2)N2CCOCC2)cc1	22935197	CGYNPLWBORHCIW-OFNKIYASSA-N	411.502	1.970	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=NO[C@H](c4ccccc4)C3)CC2)cc1	40156186	OJFUZECKSHUNBL-FQEVSTJZSA-N	424.482	1.909	30	40	HDEB	
O=C1Oc2ccccc2C(=O)/C1=C/NCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	1547205991	RAOYZWGLXJTYRV-JQTQDLHQSA-N	419.437	1.069	30	40	HDEB	
N#CCCN(C(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(F)cc1	12920163	YBMYTFXQULCJDZ-CALCHBBNSA-N	413.405	1.567	30	40	HDEB	
O=C(C[C@H]1NC(N/N=C/c2ccccc2O)=NC1=O)Nc1ccccc1OC(F)F	71286613	LJADDZLRYFONOE-HKXVIOCSSA-N	417.372	1.800	30	40	HDEB	
CN(C)C[C@@H]1[C@H](C(=O)NCCOc2ccc(C(=O)NO)cc2)O[C@H]2CCCC[C@@H]21	521205740	CVOZWGSZHNFOMH-YDZRNGNQSA-N	405.495	1.436	30	40	HDEB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	5263506	HFTVKUQLZSJXLT-HXUWFJFHSA-N	412.446	1.567	30	40	HDEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	14240011	GVPLRRAHYCASPW-IAGOWNOFSA-N	422.551	1.603	30	40	HDEB	
COc1cc(Br)c(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1OC	33499112	SNLYWTGNJQVMDG-OHUUDMDPSA-N	416.253	1.863	30	40	HDEB	
C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccccc3OCC)c(=O)c21	49006587	BGCSSRXXHHLFJB-UHFFFAOYSA-N	400.460	1.905	30	40	HDEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	102367069	MEGYNXUYGPDVKB-ZIAGYGMSSA-N	414.374	1.123	30	40	HDEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	222815981	QKIQRWGFHMXVDW-ZDUSSCGKSA-N	401.916	1.251	30	40	HDEB	
C=CCOC[C@H](O)Cn1c(N/N=C(\C)c2ccccc2)nc2c1c(O)nc(=O)n2C	585158427	FYZHYHRHDROHRH-LJGKHRNASA-N	412.450	1.235	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O	4312649	YGRGTYADOFNRLQ-FOKLQQMPSA-N	407.409	1.462	30	40	HDEB	
O=C1[C@@H]2[C@@H](C(=O)N1CC(=O)N1CCS/C1=N\CCc1ccccc1)[C@H]1C=C[C@H]2C1	102865959	RCKSFFQLHFBSNY-NTTRJGFCSA-N	409.511	1.968	30	40	HDEB	
Cc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2O)n1N	408720572	VDMQMOMQHDZLHQ-LZWSPWQCSA-N	406.038	1.683	30	40	HDEB	
O=C(CCCCCCC(=O)C[N+]12CCC(CC1)[C@@H](O)C2)C[N+]12CCC(CC1)[C@H](O)C2	18285766	IMLPTDBPLZWUKB-LYXVACNNSA-N	422.610	1.668	30	40	HDEB	
Cc1cc(N2CCC[C@@H](N3CCN(C(=O)c4ccc(C#N)cc4)CC3)C2=O)n(C)n1	96002442	YNWDDUHPIDAFNC-LJQANCHMSA-N	406.490	1.554	30	40	HDEB	
C=CCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1	3522124	ZWPSGRBQNARSDM-OAHLLOKOSA-N	406.533	1.869	30	40	HDEB	
COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC2CCCC2)ccc1OCC#N	6083680	DRALTZGFWJOUNH-VQHVLOKHSA-N	401.419	1.922	30	40	HDEB	
N#Cc1c2n(c(=O)n(CC(=O)N3N=C(c4ccco4)C[C@@H]3c3ccco3)c1=O)CCC2	9336727	IQVHANYHWDBHPI-MRXNPFEDSA-N	419.397	1.392	30	40	HDEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)NC)c1	10008815	RFDDAYATXGDESK-UHFFFAOYSA-N	403.460	1.771	30	40	HDEB	
CC(=O)Nc1cc(C)c(S(=O)(=O)N2CCOC[C@H]2C#N)cc1Br	95460026	CHMBFKOUSFSPIA-LLVKDONJSA-N	402.270	1.629	30	40	HDEB	
C=CCN1C(=O)C[C@H](c2ccccc2)C12CCN(C(=O)CCS(C)(=O)=O)CC2	585113194	VGIRGAZWABRUCF-GOSISDBHSA-N	404.532	1.984	30	40	HDEB	
Cc1cc(C(=O)C[n+]2ccccc2)c(CN2C(=O)c3ccccc3C2=O)c(=O)n1C	1729718	WZZAAJGYWZMEAT-UHFFFAOYSA-N	402.430	1.660	30	40	HDEB	
CCOC(=O)c1cccnc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	58014490	FQXSFAPZWXTUPQ-UHFFFAOYSA-N	400.460	1.641	30	40	HDEB	
O=C(C[C@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccc2c(c1)OCO2	72402049	RMNWRHNBLLTRRO-SCDDIDHTSA-N	413.821	1.875	30	40	HDEB	
CN1CCN(CC#CCOC2CCN(C(=O)c3noc4c3CCCC4)CC2)CC1	1888849671	GPDJDTVCCFIWDB-UHFFFAOYSA-N	400.523	1.425	30	40	HDEB	
COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1	6837940	NICAYIZOFMUOGR-UHFFFAOYSA-N	417.443	1.683	30	40	HDEB	
CCOC(=O)NC(=O)/C(=C/Nc1ccc(I)cn1)C(C)=O	100219582	NKSKZUDKZMSIDG-JXMROGBWSA-N	403.176	1.844	30	40	HDEB	
CCOC(=O)CN1C(C(C)=O)=C(OC(=O)c2ccco2)c2ccccc2S1(=O)=O	13628357	QMIUFEQPEIQQBA-UHFFFAOYSA-N	419.411	1.962	30	40	HDEB	
Cc1cc(N2CCC[C@H](N3CCN(C(=O)c4ccc(C#N)cc4)CC3)C2=O)n(C)n1	96002441	YNWDDUHPIDAFNC-IBGZPJMESA-N	406.490	1.554	30	40	HDEB	
O=C1C(=C2N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)C(=O)c2ccccc21	100507129	BFMFFUUIJDKFMW-ZQIUZPCESA-N	402.362	1.182	30	40	HDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	102346721	FQFIYXMZKBXVSF-GHMZBOCLSA-N	419.459	1.597	30	40	HDEB	
CCn1c(SCC(=O)N[C@](C)(C#N)C2CC2)nc2cc(S(N)(=O)=O)ccc21	5083828	PNMBEMPNUUJGDP-QGZVFWFLSA-N	407.521	1.604	30	40	HDEB	
CC(C)c1nc(N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1CCC2	6758166	PQCGVNFGOKYTJN-QGZVFWFLSA-N	411.550	1.983	30	40	HDEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4cc(OC)c(O)c(OC)c4)c(=O)[nH]c3c2c1	9167633	BHOHZFPKTPAQCA-ZVBGSRNCSA-N	410.386	1.785	30	40	HDEB	biogenic
COC(=O)OC[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OS(=O)(=O)c1ccc(C)cc1	584577859	GWIBCLYQHGMNAQ-XGUBFFRZSA-N	402.421	1.728	30	40	HDEB	
N#CCCN(CCC#N)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	3310559	RPOGADPBIJTHEZ-UHFFFAOYSA-N	410.883	1.630	30	40	HDEB	
COc1cc(OC)c(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	5323182	UIVMBJFYABENGT-KPXLXTNDSA-N	404.897	1.979	30	40	HDEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(OC)c1	7735148	SGDGTFZNGVVNGZ-MDXMJXSVSA-N	408.524	1.528	30	40	HDEB	
CCOC(=O)CC(=O)/C(CC(=O)OCC)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	15109353	CYFGXJOITYQGDL-PDGQHHTCSA-N	410.339	1.746	30	40	HDEB	
NS(=O)(=O)c1ccc(CC/N=C(\O)CN2CCN(c3ccc(F)cc3)CC2)cc1	57440377	ZOAGGLIMMIZXNL-UHFFFAOYSA-N	420.510	1.794	30	40	HDEB	
COc1ccc(S(=O)(=O)N(N=C(C)C)[C@H]2CCS(=O)(=O)C2)cc1N[C@H](C)O	575426103	MOIPJIDVJFBVKZ-STQMWFEESA-N	419.525	1.019	30	40	HDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccccc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213	3624645	KELKDMZGUBJROI-GMAHTHKFSA-N	407.422	1.374	30	40	HDEB	
NCc1nnn(Cc2ccccc2)c1/N=C/Nc1c(CN)nnn1Cc1ccccc1	5395581	JNBXHPZLCJVKET-UHFFFAOYSA-N	416.493	1.656	30	40	HDEB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC2(C#N)CCCC2)C(C)C)cc1	9691211	QQQTXBKQFNUQSY-SFHVURJKSA-N	421.519	1.794	30	40	HDEB	
Cc1oc(NC(=O)[C@@H](C)N2CCC(N[C@@H]3CCS(=O)(=O)C3)CC2)c(C#N)c1C	95962955	LDFQLHHTUPUWNV-CZUORRHYSA-N	408.524	1.336	30	40	HDEB	
COc1ccc([C@@H]2/C(=C(\C)O)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	101152648	OZQQBGGVKZDDPX-GDLUXTLDSA-N	404.463	1.711	30	40	HDEB	
COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1OC	6997846	ZMJZYCMWKWTECA-KGENOOAVSA-N	413.482	1.772	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccc(F)cc2F)CC1	32745409	HSYYUSZALWVRTQ-UHFFFAOYSA-N	421.425	1.748	30	40	HDEB	
C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO	254080637	WXURHACBFYSXBI-RMMPCPTDSA-N	410.457	1.844	30	40	HDEB	
CCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC(=O)N1CCOCC1	409211444	JGJQOMUKAURWDH-VXLYETTFSA-N	423.516	1.517	30	40	HDEB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1	11007992	STWXCSBBHLIMNP-UHFFFAOYSA-N	414.487	1.679	30	40	HDEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c21	72335374	VPPKGJZXLTXJHT-UHFFFAOYSA-N	412.446	1.804	30	40	HDEB	
COC1(OC)N=C(N)[C@@]2(C#N)[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@]12C#N	100223838	ZAOBHYPQBJKYOM-VSKRKVRLSA-N	413.437	1.822	30	40	HDEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(OC)cc4OC)c(C)c(C)n23)n(C)c1=O	4250828	YKYXCXFTNBIYOE-UHFFFAOYSA-N	409.446	1.959	30	40	HDEB	
O=C(O)COc1ccccc1[C@@H]1C2=C(Nc3[nH]c(=O)[nH]c(=O)c31)c1ccccc1C2=O	18201114	UEQCDDUJVGNLSI-OAHLLOKOSA-N	417.377	1.692	30	40	HDEB	
CCOC(=O)COc1cc(N(C)C)ccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409404134	CKEAFKOCCVSSDB-WZBLMQSHSA-N	411.458	1.836	30	40	HDEB	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCn2c(nnc2C(F)F)C1	1634401597	GQENLPYIVLWHNU-UHFFFAOYSA-N	424.433	1.077	30	40	HDEB	
N#CCCN(C(=O)COC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1	2659263	JEVOXDWRXIASRF-UHFFFAOYSA-N	415.471	1.845	30	40	HDEB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C#N)cc1	7014936	VHHKMKKQYRVBKU-UHFFFAOYSA-N	401.444	1.840	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	36619649	LENHWHUZTOUBSE-SFHVURJKSA-N	411.414	1.755	30	40	HDEB	
Cc1cc(NC(=O)CN2CCN(CC(=O)Nc3sc(C)c(C)c3C#N)CC2)no1	72312043	MZHVKWQOXGZNLJ-UHFFFAOYSA-N	416.507	1.728	30	40	HDEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CO)C(=O)O)ccc3C2=O)c1	4088879	MQAZBFQBSCFAJI-PKXKBNNOSA-N	413.382	1.252	30	40	HDEB	biogenic
Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2CCc2ccccc2)n(C)c1=O	4135783	GQWJRPVJXMPYTQ-OEAKJJBVSA-N	403.446	1.517	30	40	HDEB	
CN1CCN(C(=O)[C@@H]2CCc3ccccc3N2S(=O)(=O)c2cccc(C#N)c2)CC1	36396956	HXIAVTKCHWIVBZ-NRFANRHFSA-N	424.526	1.842	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3cccc(F)c3)NC(=O)N2)CC1	67287286	RUNOYUHBKJLBAG-IBGZPJMESA-N	402.470	1.800	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccnc1)c1cccc([N+](=O)[O-])c1	9358805	YUMYCNNOBAPYPF-KRWDZBQOSA-N	413.386	1.577	30	40	HDEB	
C=CCN(C(=O)Cn1cnnn1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	9590841	OSGPYUUDARNUHZ-UHFFFAOYSA-N	404.477	1.419	30	40	HDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c(C)n1	13690759	GOPVWALXKBCTAK-LJQANCHMSA-N	423.473	1.399	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3cccc(OC)c3)NC(=O)N2)CC1	67287135	WAQPLRVTRGYYJR-FQEVSTJZSA-N	414.506	1.670	30	40	HDEB	
CN(C)C1(CNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)Cc2ccccc2C1	72295403	VJLQLAHWQANZBE-UHFFFAOYSA-N	411.527	1.688	30	40	HDEB	
NS(=O)(=O)c1ccc(NC(=S)N/C=C2/C(=O)Oc3ccccc3C2=O)cc1	104301056	CBRHWWORGKTSGK-UKTHLTGXSA-N	403.441	1.306	30	40	HDEB	
C=CCSc1nnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)s1	223205557	XJCVZWMTKKKYNZ-UHFFFAOYSA-N	410.502	1.990	30	40	HDEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OCC(N)=O	409404813	MFKQSJAIGCPZER-HZVDNRATSA-N	423.469	1.819	30	40	HDEB	
CC(=O)N1CCN(c2ccc(NC(=O)CSc3ncc(C#N)c(N)n3)cc2)CC1	7462108	SAPGSXQARIDQGO-UHFFFAOYSA-N	411.491	1.330	30	40	HDEB	
N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc2ccccc12	19961477	FSXYFJHBFDZGJF-IRXDYDNUSA-N	401.426	1.983	30	40	HDEB	
N#Cc1cccnc1N1CCN(C[C@H](CC(=O)Nc2cccc(O)c2)C(=O)O)CC1	71284738	FBYKDULKDBPDQC-INIZCTEOSA-N	409.446	1.510	30	40	HDEB	
C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CCN2CCCCC2)n(C)c1=O	10336541	YXMLBCHIMGNQRQ-MRXNPFEDSA-N	413.526	1.716	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)Cc2ccccc2C)c1	16559763	UJBYYEXELKLMFE-UHFFFAOYSA-N	414.483	1.722	30	40	HDEB	
COc1ccc(-c2csc(NC(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)n2)cc1	3441635	KODVUJYLIVCTOO-UHFFFAOYSA-N	423.454	1.599	30	40	HDEB	
CCOC(=O)c1[nH]c2cc3c(cc2c1/N=C(\O)CN1CCN(CCO)CC1)OCO3	19371760	FWAAAQPKIKEMDI-UHFFFAOYSA-N	418.450	1.271	30	40	HDEB	
COc1cc(C#N)ccc1OC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1	23077694	HDEADIIAFFHGHE-UHFFFAOYSA-N	415.471	1.722	30	40	HDEB	
COc1cc(Cl)cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1O	95481872	DJWBCGFVAKTLNQ-VXLYETTFSA-N	409.851	1.832	30	40	HDEB	
CC(C)(C)OC(=O)N[C@H](CCC/N=C(/N)NC(=O)OCc1ccccc1)C(=O)O	6882754	FTDCZFJSCZHUMM-CQSZACIVSA-N	408.455	1.986	30	40	HDEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)c1	9360154	PCWMSMAEYYWGER-GOSISDBHSA-N	417.414	1.884	30	40	HDEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@]12C(=O)N(C(C)=O)c1ccccc12	10339244	FITXKDFAFATMKQ-SAHAZLINSA-N	410.426	1.834	30	40	HDEB	
N#Cc1nc(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)oc1N1CCOCC1	26841717	IQHXSPOPTGJIMU-ZWSXMNCCSA-N	406.489	1.763	30	40	HDEB	
C#CCN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)c2ccccc21	103012448	KYKKMVPIPARHBG-GKUGODBBSA-N	415.449	1.668	30	40	HDEB	
COc1cc(OC)c(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	5323186	UIVMBJFYABENGT-GBXRSTFDSA-N	404.897	1.979	30	40	HDEB	
C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1	12810912	WZMARSBXCUVSQC-QWHCGFSZSA-N	419.434	1.935	30	40	HDEB	
CN1CC[C@@H](O/N=C(/N)c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)C1=O	79013808	VXRLNUUHNPWRIM-GOSISDBHSA-N	412.469	1.415	30	40	HDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)c(C)n1	102738049	RBYSAQXZORBJSI-WOOAAIBNSA-N	423.473	1.242	30	40	HDEB	
CN(C)CCCC(=O)N1CCOC[C@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	306135002	OEGVTVXPEAFMNA-RXVVDRJESA-N	401.511	1.484	30	40	HDEB	
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@@H]3C[C@H]12	22792178	DCMSSKJGUVGMJI-IIDPUWFRSA-N	406.567	1.927	30	40	HDEB	
CC(C)N(C(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(C)C	34887438	FKDBPFOMHMNJLE-KRWDZBQOSA-N	406.552	1.898	30	40	HDEB	
Nc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/C(=O)c3ccc(Cl)cc3)N2)cc1	98085938	CMIHMFZQSPJDLA-ZROIWOOFSA-N	404.835	1.453	30	40	HDEB	
N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1	7967602	XMPHMIZLNPADIS-UHFFFAOYSA-N	403.435	1.609	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)C3CC3)CC2)n(C[C@@H]2CCCO2)c1C	35307776	CVUHRQASQRUYMI-SFHVURJKSA-N	413.522	1.648	30	40	HDEB	
CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(C#N)cc2)c2c(n(C)c(=O)n(C)c2=O)N1	4291701	QYBMQPZBGFDNEK-QGZVFWFLSA-N	408.458	1.986	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]([C@@H]3COC(=S)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4933584	UVSKQGNPXXIGDE-AHDPXTMNSA-N	416.473	1.646	30	40	HDEB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(CCC#N)CC1)cn2CC(=O)O	36365209	NJLFGJGJLDDIFV-LJQANCHMSA-N	400.435	1.391	30	40	HDEB	
Cn1nc(C(C)(C)C)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O	53133590	UZRMOLNYPUSZJV-NRFANRHFSA-N	408.462	1.995	30	40	HDEB	
C=CCNC1=S=CC([C@]2(C)C[C@]3(C[C@@H](COCCC(C)C)OC3=O)C(=O)O2)=N1	101833005	AMIFYYUDXBDLBX-GKCIPKSASA-N	408.520	1.910	30	40	HDEB	
CCCCN1C(=O)/C(=N\NC(=S)NCCCN2CCOCC2)c2ccccc21	8286902	XJCBWGGRZQBMOE-PYCFMQQDSA-N	403.552	1.724	30	40	HDEB	
C=CCN1CCC[C@]2(CC1)CN(C(=O)CN1C(=O)CNC1=O)Cc1ccccc1O2	12365592	LYFJMOURDODFIG-QFIPXVFZSA-N	412.490	1.370	30	40	HDEB	
N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1	12751718	VQLLJJXAFQBJQK-INIZCTEOSA-N	419.484	1.276	30	40	HDEB	
CN(C[C@H]1COc2ccccc2O1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	12978403	QDNKNRPRFVLBGU-INIZCTEOSA-N	415.471	1.477	30	40	HDEB	
COc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	5201218	XQGWVCXBGDYSHD-IKZORZIJSA-N	412.489	1.552	30	40	HDEB	
CCOC(=O)C1=C(CSCC(=O)OCc2ccc(C#N)cc2)NC(=O)N[C@H]1C	6551021	XKJJNWDYGWEBSZ-LBPRGKRZSA-N	403.460	1.853	30	40	HDEB	
N#Cc1ccnc(N2CCN(CC(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)c1	24765924	LDEAFERRRYRRIN-UHFFFAOYSA-N	404.474	1.606	30	40	HDEB	
Cc1nnc(N2CCN(CC(=O)Nc3ccc(C(=O)N(C)C)cc3)CC2)c(C#N)c1C	58178432	HHXGQMQVTQQJCZ-UHFFFAOYSA-N	421.505	1.428	30	40	HDEB	
O=C(CCS(=O)(=O)c1ccccc1)NCC#CCOc1ccc2c(c1)OCO2	90730883	ULWXJYRVRIXZPS-UHFFFAOYSA-N	401.440	1.778	30	40	HDEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)[C@@H]1CCCO1	101343215	AGQLBYKLDDMWLY-FRPFYXIHSA-N	424.500	1.191	30	40	HDEB	
CC(=C/[C@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@H]3O[C@]32C)[C@H]1C)/C=C/C(O)=C1/C(=O)CNC1=O	104082687	URGUBECARCAPRI-NWRNQGAQSA-N	417.458	1.513	30	40	HDEB	
CCOc1ccc(N2C(=O)C(=O)C(C#N)(c3nc4ccccc4o3)C(=O)C2=O)cc1	1614108	NWXPQCVYNZUGKT-UHFFFAOYSA-N	403.350	1.699	30	40	HDEB	
CCn1c(SCC(=O)N[C@@](C)(C#N)C2CC2)nc2cc(S(N)(=O)=O)ccc21	5083812	PNMBEMPNUUJGDP-KRWDZBQOSA-N	407.521	1.604	30	40	HDEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@@H](C)O)CC2)c(C#N)c2c1CCCC2	13654112	QFQQXWYCWMZVTK-OAHLLOKOSA-N	413.522	1.101	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1	19933286	SXSVKWCZLVPUNA-GOSISDBHSA-N	400.406	1.692	30	40	HDEB	
Cn1nc(C(C)(C)C)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O	53133596	UZRMOLNYPUSZJV-OAQYLSRUSA-N	408.462	1.995	30	40	HDEB	
C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(O)c(OC)cc4[C@]2(O)C3=O)O1	253402418	OHUSUAWIKSGUEJ-XWFZLUIHSA-N	412.394	1.477	30	40	HDEB	biogenic,in-vitro
NC(=O)c1ccccc1NC(=O)C(=O)[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	17216092	PABIZHZGHAGZJJ-HNNXBMFYSA-N	424.329	1.163	30	40	HDEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	19371180	FDYHAZMPBGFPFV-MTJSOVHGSA-N	424.453	1.847	30	40	HDEB	
CCCn1c(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc2c(C)nn(C)c2c1=O	28557091	OUSNKAHJOLTGNM-UHFFFAOYSA-N	419.489	1.683	30	40	HDEB	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC	56139993	QWOSMLVDTFRLIS-AWEZNQCLSA-N	402.494	1.017	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2Cc1ccc(Cl)cc1	5184033	ZPIYXXUVCBVWSU-LSHDLFTRSA-N	409.837	1.966	30	40	HDEB	
C=CCNC(=O)CN(CC(=O)NCC=C)S(=O)(=O)c1cccc(C(F)(F)F)c1	24833558	POIFIQSGPREOCS-UHFFFAOYSA-N	419.425	1.301	30	40	HDEB	
C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21	100875516	LREPOMVLVHHBIS-ZPHPHTNESA-N	416.440	1.633	30	40	HDEB	
CCOC(=O)C[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	103712870	HCECXNKBMVAQIW-WBWWCCNPSA-N	413.538	1.632	30	40	HDEB	
O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=N\O	104273861	LCRPGGGOVDLFLM-ZDKYXOAUSA-N	413.302	1.461	30	40	HDEB	
C=CCCCCN(C)C(=O)C1=C(C(=O)N[C@]2(C(=O)OCC)C[C]2C=C)C[C@H](O)C1	1560406238	VMNOSIZWJHWOFI-KSFYIVLOSA-N	403.499	1.835	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)c[nH]3)CC2)cc1	24185908	GQOYYKUYRIVVCY-UHFFFAOYSA-N	423.292	1.796	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@@H](c3cccc(Cl)c3)NC(=O)N2)CC1	67285592	KJVQDCXUFPCPEK-GOSISDBHSA-N	404.898	1.925	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)[C@H]1CCCO1	105347814	HZMYNJNOVVCOKQ-APAWZOLFSA-N	410.473	1.196	30	40	HDEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C1/C(=O)Nc2ccccc21	4868752	WWTYTZDDSCEONA-UHFFFAOYSA-N	417.516	1.888	30	40	HDEB	
C=CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1ncn(CC(C)=O)c1C(=O)OCC	8695032	SPNGEFKMFTYERJ-XNUGRCSBSA-N	420.447	1.455	30	40	HDEB	
CS(=O)(=O)N1CCN(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	20347436	ZXCFCJMJVUTHFF-INIZCTEOSA-N	415.515	1.374	30	40	HDEB	
COc1cc(/C=N\n2nnnc2N)cc(I)c1OC(C)C	33727778	LUJRXPGIFDLGSO-UUASQNMZSA-N	402.196	1.538	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300877	QNFYXRRFLQICJI-VPRNNGAHSA-N	402.881	1.806	30	40	HDEB	
CC1(C)CC(=O)C(C(=O)C(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)C1	102980242	YEOQJIQIIMGULX-UHFFFAOYSA-N	401.802	1.776	30	40	HDEB	
COCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	409212195	PZQRYZPSWIPMAR-GDNBJRDFSA-N	405.432	1.396	30	40	HDEB	
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N1C[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1	1888879623	LQXFYECTHRPBBG-ZACQAIPSSA-N	422.514	1.450	30	40	HDEB	
COC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OS(=O)(=O)c1ccc(C)cc1	2565972	GWIBCLYQHGMNAQ-GBJTYRQASA-N	402.421	1.728	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	5307831	NZDGXLZOCFCUAQ-VLCBPTRESA-N	416.908	1.802	30	40	HDEB	
N#Cc1cccc(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)c1	12031517	JSDIITHXLKBVID-HNNXBMFYSA-N	422.459	1.910	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101304021	BGFZWJUQGDMKOI-USHDUVECSA-N	416.908	1.802	30	40	HDEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)NCC3CCOCC3)C2)c1	585095144	FBBIPRRNABQTGH-HXUWFJFHSA-N	407.474	1.885	30	40	HDEB	
C=C(C)Cn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	4387156	IVGPUNWNHJPXDJ-UHFFFAOYSA-N	414.897	1.979	30	40	HDEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)O	4545762	DEKOZJHYEARQFI-FAUVLKDUSA-N	404.806	1.953	30	40	HDEB	
CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)/N=C1/NCCS1	9263993	NSEWEJHDDNLXLW-UHFFFAOYSA-N	422.511	1.929	30	40	HDEB	
COc1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1OC	12844687	JOCMVBDQIIDZMC-JOCHJYFZSA-N	422.441	1.659	30	40	HDEB	
C=CCNC(=O)c1ccccc1NC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1	32770937	RHGBNMGJFDUSSC-SFHVURJKSA-N	409.421	1.800	30	40	HDEB	
C[C@]12C[C@H](C3=CC(=O)OC3)C[C@]1(O)C[C@@H]1CC[C@@]3(O)C[C@H](O)CC[C@]3(C=O)[C@H]1C2	101246062	IQNBKMSBJXGCDH-XZOJJNDRSA-N	404.503	1.898	30	40	HDEB	
C#CCOc1c(/C=N/n2c(S)nnc(C)c2=O)cc(Br)cc1OC	408810346	KIBWTNPZXUBFDF-CAOOACKPSA-N	409.265	1.901	30	40	HDEB	
CO[C@H]1OC[C@H](N)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	1713469	SXHOGQAHZPCOBU-XFKSJGNHSA-N	421.471	1.625	30	40	HDEB	
CC(C)NC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1	13655108	LKPYNTQZQIZTJF-UHFFFAOYSA-N	407.474	1.875	30	40	HDEB	
CCNS(=O)(=O)c1ccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)cc1	98086775	MNNZDAYOMXWPEM-UHFFFAOYSA-N	416.488	1.436	30	40	HDEB	
Cc1ccc(S(=O)(=O)N2CCN(c3ncc([N+](=O)[O-])cc3C#N)CC2)cc1C	32806241	MVKMITBWALEQII-UHFFFAOYSA-N	401.448	1.989	30	40	HDEB	
COc1ccc(S(=O)(=O)N=C2NCN([C@@H]3CCC[C@@H](C)[C@H]3C)CN2)cc1OC	40387007	PDAOFRLXBRXLOD-IIAWOOMASA-N	410.540	1.983	30	40	HDEB	
COCc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccccc1	40391231	VWMBOWMYUZCZBJ-AWEZNQCLSA-N	411.443	1.808	30	40	HDEB	
COc1ccc(B2OB(c3ccc(OC)cc3)OB(c3ccc(OC)cc3)O2)cc1	169806803	SQKUBUQVFDXGDI-UHFFFAOYSA-N	401.829	1.262	30	40	HDEB	
C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(O)c(OC)cc4[C@@]2(O)C3=O)O1	253402393	OHUSUAWIKSGUEJ-BPXKWBHBSA-N	412.394	1.477	30	40	HDEB	biogenic,in-vitro
Cc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	5204089	JZZVYCZPXDJGGC-YHCMSDNUSA-N	400.453	1.600	30	40	HDEB	
Cn1c(=O)c2c(nc(NN=Cc3cccc(O)c3)n2Cc2ccc(F)cc2)n(C)c1=O	5358512	OUOHZOLDXIOCFG-UHFFFAOYSA-N	422.420	1.773	30	40	HDEB	
N#CCCn1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)c(-c2ccc(F)cc2)n1	3188553	UNDGZFRSFULLAY-SLSPDHCBSA-N	414.422	1.999	30	40	HDEB	
C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1	13016096	WNGDTNYYNUBNDH-STQMWFEESA-N	419.434	1.935	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5245513	NUCJUNLGIPQTEI-CRHDHISDSA-N	408.501	1.670	30	40	HDEB	
C[C@@H]1C[C@@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	7443949	WYQRJPIPSGORJS-IAGOWNOFSA-N	404.536	1.369	30	40	HDEB	
N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1	24442511	HWPPTRAQFWEQIY-UHFFFAOYSA-N	400.460	1.625	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1cccnc1)c1ccc(Cl)cc1	25179969	LIZQBQSHPYTAQN-QGZVFWFLSA-N	401.850	1.895	30	40	HDEB	
N#CCSc1ccccc1NC(=O)COc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	12824458	TUSXGJZZSKWIBT-UHFFFAOYSA-N	422.444	1.875	30	40	HDEB	
COc1ccc(S(=O)(=O)/N=C(\N)NCCc2ccc(OC)c(OC)c2)cc1F	22625509	DLOUHNMEMCASRG-UHFFFAOYSA-N	411.455	1.687	30	40	HDEB	
COc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	33385135	CDWNIZAKPKFQGO-QRVIBDJDSA-N	418.457	1.937	30	40	HDEB	
COc1cc(OC)c(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310219	UIVMBJFYABENGT-IBATUISDSA-N	404.897	1.979	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315353	SXFLGAJDTFDFCV-OTSFIGDKSA-N	414.480	1.330	30	40	HDEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCC(=O)OC	6537322	BFIIXYBCYAXVCR-NTEUORMPSA-N	418.471	1.622	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	6658802	KSSVIMBTFJSSEH-NIKAPWSESA-N	409.489	1.214	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1	16557342	STYFQIDUXYTESJ-UHFFFAOYSA-N	416.411	1.122	30	40	HDEB	
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=N\O	8655325	LCRPGGGOVDLFLM-ISNHLSKGSA-N	413.302	1.461	30	40	HDEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CCN2C(=O)CCC2=O)nc1C	12735415	CQRCDCWPIRLIQT-UHFFFAOYSA-N	406.493	1.662	30	40	HDEB	
O=S(=O)(N=C1NCN(C[C@@H]2CCCO2)CN1)c1ccc(Br)cc1	22607980	TYHZCDKHHFUGBN-LBPRGKRZSA-N	403.302	1.083	30	40	HDEB	
COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(F)cc3)NC2)cc1OC	30874908	HEJHQYFLCXYSKN-UHFFFAOYSA-N	422.482	1.540	30	40	HDEB	
CN1CCO[C@@H]1C(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118926235	VKHXYZXJOXQKDP-LECRPTMNSA-N	415.530	1.853	30	40	HDEB	
CCOC(=O)Cn1cc([Si](C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c(Cl)c1=O	169811400	AAZCANHRUYLPFR-UHFFFAOYSA-N	413.783	1.909	30	40	HDEB	
COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccc(OC(F)F)c(OC)c2)c1=O	3362255	GAANHYIMGTZMCV-SXGWCWSVSA-N	421.425	1.583	30	40	HDEB	
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1	4942605	OREHXHLYUMHRGO-UHFFFAOYSA-N	408.506	1.478	30	40	HDEB	
Fc1cncnc1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1	1889130314	HHJWBDDMTXZKSJ-UHFFFAOYSA-N	410.497	1.822	30	40	HDEB	
COc1cc(-c2[nH]c(=O)[nH]c(=O)c2C#N)c(Br)c(Br)c1O	32099480	PKFKFOCRQPQSJA-UHFFFAOYSA-N	417.013	1.841	30	40	HDEB	
COC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@]12C(=O)Nc1ccc(Br)cc12	850192	ILGQMSUHUHAAML-KRWDZBQOSA-N	407.220	1.876	30	40	HDEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc(OC)c1O	4487887	KRZCZXMTWADUDL-AWEZNQCLSA-N	413.430	1.987	30	40	HDEB	
O=S1(=O)CC[C@H](/N=C(\O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)C1	13878639	KOUQJMHHZIZHFR-NSHDSACASA-N	419.488	1.757	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)NC[C@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)cc1	108366883	WAFBMCVBZHAHSL-OALUTQOASA-N	410.499	1.435	30	40	HDEB	
N#Cc1cc2c(nc1N1CCC(Cn3nc(-n4cncn4)ccc3=O)CC1)CCCC2	585500825	QAVZCMGWZKZXFI-UHFFFAOYSA-N	416.489	1.886	30	40	HDEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(Cc3ccc(C)cc3)CN2)cc1	19330777	FSCVJFRVHZLQLH-UHFFFAOYSA-N	401.492	1.608	30	40	HDEB	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	3872621	OHCQJHSOBUTRHG-LGIRNHOVSA-N	410.507	1.520	30	40	HDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cc(Br)ccc2OC)c1=O	7291226	RKMHODFFEZXYMV-UHFFFAOYSA-N	408.252	1.363	30	40	HDEB	
O=[N+]([O-])c1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(O)c([N+](=O)[O-])c1	408729942	LKHSJQYCVHWEEH-WSVATBPTSA-N	407.318	1.420	30	40	HDEB	
CCNS(=O)(=O)c1ccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1	98086785	OZJGHOAEGJZJOJ-UHFFFAOYSA-N	416.488	1.883	30	40	HDEB	
COC1(OC)N=C(N)[C@@]2(C#N)[C@@]1(C#N)[C@]21C(=O)N(Cc2ccccc2)c2ccccc21	103195442	ZAOBHYPQBJKYOM-FDFHNCONSA-N	413.437	1.822	30	40	HDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)NCC(=O)O)ccc3C2=O)cc1OC	4085444	DKXDBNXGENCYHP-LSCVHKIXSA-N	413.382	1.900	30	40	HDEB	biogenic
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cnc3sccn3c2=O)CC1	32818162	UDXLTTLXBZCIBU-UHFFFAOYSA-N	422.426	1.838	30	40	HDEB	
COc1cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC	1461797	XGVAJMHMKWYICR-UDWIEESQSA-N	419.459	1.490	30	40	HDEB	
CSCC[C@@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O	3874338	RJWLAIMXRBDUMH-YESZJQIVSA-N	401.573	1.505	30	40	HDEB	
COc1ccccc1CN1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	13556879	NRDJKVXKBQPVOZ-RECGACTCSA-N	412.489	1.157	30	40	HDEB	
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(C#N)c1	23078873	WPMSWPKTKKWVAN-ZDUSSCGKSA-N	412.427	1.279	30	40	HDEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCOc3ccccc3OC)CN2)cc1	40387168	LJBBPYCMVIFQIM-UHFFFAOYSA-N	420.491	1.237	30	40	HDEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)[C@@H]1CCCO1	101343213	AGQLBYKLDDMWLY-WGOGITNUSA-N	424.500	1.191	30	40	HDEB	
Cc1cncc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)n1	1889131824	WRIHEHOWSROUOA-UHFFFAOYSA-N	406.534	1.991	30	40	HDEB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	5263504	HFTVKUQLZSJXLT-FQEVSTJZSA-N	412.446	1.567	30	40	HDEB	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	6202687	YWQOKOBRSAAKTG-QQKCOMIHSA-N	408.447	1.696	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	9383201	ISHJBMAYGMMJFR-ZJVHTTKQSA-N	420.871	1.945	30	40	HDEB	
O=c1cc(/N=C/c2coc3cc(I)ccc3c2=O)[nH]c(=O)[nH]1	100419277	MNCVNAQRPAQDGP-FZSIALSZSA-N	409.139	1.525	30	40	HDEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1	104308446	TUSWBCJKDVETGI-XLNRJJMWSA-N	418.475	1.851	30	40	HDEB	
CC(C)CN(C(=O)COc1ccc(C#N)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	6507212	NVFLPEJRUZMRFH-UHFFFAOYSA-N	413.478	1.714	30	40	HDEB	
CCOc1cc(/C=N/N2CCOCC2)cc(Br)c1OCC(=O)N(C)C	6684013	GLXWBOWCEDGXMB-YBFXNURJSA-N	414.300	1.981	30	40	HDEB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)n(C)c1=O	12583009	IXYVCKDXEVUPKS-UHFFFAOYSA-N	421.442	1.068	30	40	HDEB	
C#CCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccccc1	44135917	RJGNAIXOLZMPNL-UHFFFAOYSA-N	416.492	1.108	30	40	HDEB	in-vitro
COCCn1cnc2c(N3C[C@H]4CN(Cc5ccc(C#N)cc5)C[C@@H]4C3)ncnc21	1888918046	FAXWJWWBPIIGMO-RTBURBONSA-N	403.490	1.913	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	101312282	KOPHUUDIYQRMQH-UWLOGMJLSA-N	419.322	1.697	30	40	HDEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCC(=O)OC	655862	WLFHPCGGOKOSDR-UHFFFAOYSA-N	418.471	1.574	30	40	HDEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CN	20611485	XEXJOPLDBYLHLY-OSKMNGBNSA-N	419.518	1.291	30	40	HDEB	biogenic
N#CC(C#N)=c1s/c(=C\c2ccccc2F)c(=O)n1-c1ccc2c(c1)OCCO2	32853997	ZWUUIHMQXAONRW-OCKHKDLRSA-N	405.410	1.836	30	40	HDEB	
NC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409409006	SMZXMAONYNQVAD-FCIDVOKBSA-N	418.793	1.253	30	40	HDEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cccc(O)c1	9139960	CWEFSMITXWAZQU-LDADJPATSA-N	406.420	1.767	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314158	URKQCMABCFNQNR-JOUJLLDFSA-N	414.480	1.678	30	40	HDEB	
N#Cc1cc2c(nc1N1C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C1)CCOC2	1166023714	XKVKMWGGDJNVPF-QZTJIDSGSA-N	410.499	1.783	30	40	HDEB	
O=C1C(=C2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)C(=O)c2ccccc21	100507123	BFMFFUUIJDKFMW-VBQJREDUSA-N	402.362	1.182	30	40	HDEB	
CN(Cc1ccsc1)C(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	19353009	WOQCXSQADFZACK-UHFFFAOYSA-N	421.500	1.755	30	40	HDEB	
CC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCCC1)C(=O)ON1C(=O)CCC1=O	71788029	POQHBMPIRUFKST-ZDUSSCGKSA-N	412.439	1.753	30	40	HDEB	in-vitro
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12	958317937	LQQVURUBFJKELJ-YNDNJQNWSA-N	422.474	1.605	30	40	HDEB	biogenic,in-vitro
COc1ccc(CN2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	5245497	PISDFKBJTJLVJV-PCXBOJNVSA-N	410.517	1.711	30	40	HDEB	
N#Cc1ccccc1NC(=O)CCn1cc(S(=O)(=O)N2CCCC2)ccc1=O	32871119	KFOCOTVJZGBUCO-UHFFFAOYSA-N	400.460	1.533	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1	102747714	BMEDSSZKFPFCGQ-HVESIFNPSA-N	416.503	1.842	30	40	HDEB	
C=CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)c(C)c1	4554290	KKMABZPWPRUYQD-HNNXBMFYSA-N	411.499	1.486	30	40	HDEB	
CN(C)S(=O)(=O)c1ccc(CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)o1	47313397	UWABFPBEPJEXMF-SFHVURJKSA-N	402.432	1.369	30	40	HDEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NCCCO)cs3)n2)C1	585293755	LUFAMOQSVZEJRN-ZDUSSCGKSA-N	401.496	1.492	30	40	HDEB	
COc1ccc(-c2cc(C)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(=S)c2C#N)cc1	5955355	NTZABGIKZBEEJL-UURKPOQGSA-N	418.471	1.046	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32634185	YOZRMGRDQGMCFF-GXWWUJSJSA-N	418.880	1.043	30	40	HDEB	
CCOC(=O)Cc1csc(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)n1	12758665	STKBLUNMUOEPAD-UHFFFAOYSA-N	422.488	1.693	30	40	HDEB	
CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	12863442	YHPAQIFJDOPEIK-UHFFFAOYSA-N	423.517	1.703	30	40	HDEB	
C=CCNC(=O)[C@H](C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2	21620472	AXMHTFZFWXITQJ-LNBHZHSHSA-N	404.507	1.399	30	40	HDEB	
COC(=O)c1sccc1S(=O)(=O)NCC1CCN(c2nccnc2C#N)CC1	206605992	GJIHAKAKXCNPEI-UHFFFAOYSA-N	421.504	1.391	30	40	HDEB	
Cc1nn(CC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)c(=O)c(C#N)c1C	7384942	GCRQCVNRKASIMB-OAHLLOKOSA-N	402.476	1.393	30	40	HDEB	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1ccco1	7523155	KNGHAHXDHMDQKB-UHFFFAOYSA-N	402.476	1.116	30	40	HDEB	
COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1S(=O)(=O)N(C)C	13729549	MMWVQZVVJQNAJX-UHFFFAOYSA-N	407.496	1.836	30	40	HDEB	
C[C@]1(NC(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CCS(=O)(=O)C1	19461350	GACRFSNDBKHDJC-QFIPXVFZSA-N	420.494	1.974	30	40	HDEB	
C[C@]12C[C@H](C3=CC(=O)OC3)C[C@]1(O)C[C@@H]1CC[C@@]3(O)C[C@H](O)CC[C@@]3(C=O)[C@H]1C2	101246066	IQNBKMSBJXGCDH-PXCKSUDQSA-N	404.503	1.898	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	245230538	UFUJVDBLKWSXDI-HLSAHWISSA-N	423.513	1.554	30	40	HDEB	
CCOc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	408766456	QXBRZYBZGLWZPP-VCHYOVAHSA-N	424.460	1.928	30	40	HDEB	
N#CCc1c(C#N)c(N)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C#N	3281643	VTIKWXOLAKOJPF-UHFFFAOYSA-N	401.430	1.524	30	40	HDEB	
C=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1	8300083	WRDMYYQXNDGPIV-FZMZJTMJSA-N	407.268	1.860	30	40	HDEB	biogenic,in-vitro
Cn1c(N/N=C/c2ccncc2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C	8559869	XHKUKGWWCFPZEB-FOKLQQMPSA-N	407.409	1.462	30	40	HDEB	
CC1(C)CC(=O)C(=CNCCN2CCN([C@H]3OC(=O)c4ccccc43)CC2)C(=O)C1	100428196	KMUKKCYQRFEQAI-NRFANRHFSA-N	411.502	1.905	30	40	HDEB	
Cc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314619	DDMGFABUZHKHOD-OTSFIGDKSA-N	414.480	1.990	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317266	YXXXZIUCEFYEBK-CQXJFRPQSA-N	402.881	1.806	30	40	HDEB	
C#CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21	5295486	CUVXFSQGLNDRBT-HSZRJFAPSA-N	406.438	1.921	30	40	HDEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1	13149409	LFGXNWMCCCPHDV-NNWMPZTLSA-N	414.483	1.540	30	40	HDEB	
N#Cc1ccc(COC(=O)c2ccc3c(=O)[nH]c(CN4CCOCC4)nc3c2)cc1	25777866	PNFTWGKPPWZICS-UHFFFAOYSA-N	404.426	1.984	30	40	HDEB	
C=CCN1C(=O)c2ccc(C(=O)N(CCC(N)=O)c3ccccc3OC)cc2C1=O	69388316	KBTYDDNYGGPZEI-UHFFFAOYSA-N	407.426	1.999	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](O)CO[C@@H]2OC(=O)c2ccccc2)cc1	4887317	JWCJKRUQCZVNRO-VUHPKUFZSA-N	408.428	1.004	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccn1)c1cccc([N+](=O)[O-])c1	6188451	MKBSYENCPVOBRZ-QGZVFWFLSA-N	413.386	1.577	30	40	HDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1	13691748	TVLSUAWMPFQDHZ-GOSISDBHSA-N	414.462	1.540	30	40	HDEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@H]1CCS(=O)(=O)C1	19585875	SBKLQJUBGQPABI-FQEVSTJZSA-N	420.494	1.926	30	40	HDEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNCCO)cc1	19923267	NWULDYQFOOGARG-IBGZPJMESA-N	424.453	1.633	30	40	HDEB	
N#Cc1ccc(N2C[C@@H]3CN(C(=O)[C@H]4CC(=O)N(c5ccccc5)C4)C[C@H]3C2)nc1	1888890803	KARIDQVLWVAWDH-IPMKNSEASA-N	401.470	1.901	30	40	HDEB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC#N	15009119	HLRVLOAIHGRHKV-LFIBNONCSA-N	417.443	1.493	30	40	HDEB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC#N)c(=O)n3c2c1	45943590	HMNLOSYSAMRFEP-CQSZACIVSA-N	410.478	1.909	30	40	HDEB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C#N)cc1	11906425	GYSXRBIBUARIMW-UHFFFAOYSA-N	405.457	1.734	30	40	HDEB	
O=C1Cc2cc(S(=O)(=O)N3CCN(/C(O)=N/c4ccccc4F)CC3)ccc2N1	82055878	ZUHQWXGTACLCQP-UHFFFAOYSA-N	418.450	1.872	30	40	HDEB	
CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409407158	LJSSAOJJMBCBEO-GNTOHDJUSA-N	413.386	1.678	30	40	HDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cc(Cl)c3c(c2)OCCCO3)c1=O	7502214	FZBYUDXWCCBKBI-UHFFFAOYSA-N	405.838	1.407	30	40	HDEB	
N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)c1	12029999	JKVRYQRPMUXWOR-KRWDZBQOSA-N	404.469	1.771	30	40	HDEB	
O=C1/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)c2ncncc21	32117129	JTBZXDOMFMNHCN-CXUHLZMHSA-N	402.410	1.753	30	40	HDEB	
COc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccccc1C#N	36627025	HBINIXIDNKDKQQ-UHFFFAOYSA-N	421.456	1.434	30	40	HDEB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nnc(C)c(C)c3C#N)CC2)o1	40153642	SHYBNOBLPZUPIU-UHFFFAOYSA-N	419.463	1.246	30	40	HDEB	
NS(=O)(=O)c1ccc(/N=C/C(Cl)=C\Nc2ccc(S(N)(=O)=O)cc2)cc1	104318619	SAYWXISTOHVFED-CQTMHWHQSA-N	414.896	1.876	30	40	HDEB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118915358	ODJLBQGVINUMMR-IXVYMMOLSA-N	404.503	1.898	30	40	HDEB	biogenic
CC(=O)Nc1cccc(-n2nnnc2SCc2cc(O)n3ncc(C#N)c3n2)c1	32931653	IWALVVNLAKCMRJ-UHFFFAOYSA-N	407.419	1.533	30	40	HDEB	
COc1ccc(S(=O)(=O)N(N=C(C)C)[C@@H]2CCS(=O)(=O)C2)cc1N[C@H](C)O	575426102	MOIPJIDVJFBVKZ-QWHCGFSZSA-N	419.525	1.019	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1	13733359	WSOGCAFBOFCWMT-GOSISDBHSA-N	411.462	1.332	30	40	HDEB	
COc1ccc(OC)c(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1	59514423	AADGNPMITIMUKE-KGENOOAVSA-N	413.482	1.772	30	40	HDEB	
Cc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314609	JZZVYCZPXDJGGC-ZZJCVSNXSA-N	400.453	1.600	30	40	HDEB	
C=CCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	624717	GCCYDDSBAZSGKS-UHFFFAOYSA-N	400.460	1.455	30	40	HDEB	
CC(=O)/N=C1\N=C(O)/C(=C/c2ccc(/C=C3/C(=O)N=C(/N=C(/C)O)N3C)cc2)N1C	31852765	TXNIBZOTXQRZDN-VULZFCBJSA-N	408.418	1.977	30	40	HDEB	
CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(O)nc2ccccc2c1=O	409353737	QOANIQLSSUGDLM-UHFFFAOYSA-N	410.430	1.992	30	40	HDEB	
C=CCn1c(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952538	NGURRYLTDUVYLU-UHFFFAOYSA-N	414.897	1.585	30	40	HDEB	
C#CCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2	97133733	YHJVEHHJBQJOOW-XIRDDKMYSA-N	404.488	1.529	30	40	HDEB	
CCOc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309013	LCRQZKQYKCZSEU-RUIRWZRLSA-N	412.489	1.552	30	40	HDEB	
COc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313375	XQGWVCXBGDYSHD-NIQMNWOISA-N	412.489	1.552	30	40	HDEB	
N#CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O	409208622	DDXVCSXQVINQGI-FBKCMUNRSA-N	401.444	1.920	30	40	HDEB	
N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1	4135537	VFJCPKHWSMYUGL-HKOYGPOVSA-N	410.459	1.924	30	40	HDEB	
C#CC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	195999705	WYIXOCNBZIKWBD-UHFFFAOYSA-M	419.068	1.830	30	40	HDEB	
C=CCNc1nnc(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)s1	5784577	MIPTYKYBOQNDKC-GFCCVEGCSA-N	404.583	1.900	30	40	HDEB	
C=CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945423	ZYPPTWZOMCLTDG-GOSISDBHSA-N	400.454	1.700	30	40	HDEB	
C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1	56945698	IEVLEKFTOXLRJR-SFHVURJKSA-N	400.454	1.700	30	40	HDEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCC(=O)OCC	59139889	PBDMWHJLUGZXSY-UHFFFAOYSA-N	402.472	1.956	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN2CC[C@H](S(N)(=O)=O)C2)n(Cc2ccccc2)c1C	84051679	JRYNJHGIFKVCHS-KRWDZBQOSA-N	415.519	1.326	30	40	HDEB	
COc1cc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])cc(OC)c1OC	100254703	ZFLODGGQURYOIA-JSGCOSHPSA-N	406.395	1.512	30	40	HDEB	
C=CCn1c(N2CCN(Cc3cc(C)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C	4316460	RAGQZLGROCFPBU-UHFFFAOYSA-N	408.506	1.548	30	40	HDEB	
COC(=O)C[C@@H]1C(=O)NCCN1c1c2c(c(C#N)c3nc4ccccc4n13)CCC2	5248353	FDZBEHPOSSTXKE-GOSISDBHSA-N	403.442	1.716	30	40	HDEB	
O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	7003247	FPFTVHZYNZULNA-UHFFFAOYSA-N	417.443	1.658	30	40	HDEB	
N#CC1(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCCC1	34855051	PPHVMYFUWPAOJA-UHFFFAOYSA-N	416.956	1.660	30	40	HDEB	
C=CCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3cc(C)ccc3nc21	100627485	HHCGUQYSLIDTEZ-UHFFFAOYSA-N	400.442	1.948	30	40	HDEB	
C=C(C)Cn1c(N/N=C(\C)c2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C	96306379	ZVPVDXGXJWXSMU-CIAFOILYSA-N	411.422	1.754	30	40	HDEB	
C=CCN1C(=O)/C(=C\N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C(=O)N=C1S	102575583	DLIDSTZNVVYSBJ-QBOMHBFWSA-N	412.471	1.566	30	40	HDEB	
CC(C)(C)OC(=O)N[C@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C	196107734	ZZGDWIAZPUAPHR-LLVKDONJSA-N	400.428	1.609	30	40	HDEB	
Cc1cc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)nc(N2CCOCC2)n1	2079513339	RVFZCGLOOUQHNS-UHFFFAOYSA-N	405.506	1.704	30	40	HDEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)n1	6653909	VDDGJPGLFIVSKD-CQSZACIVSA-N	407.473	1.540	30	40	HDEB	
COC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)sc2c1CCCC2	12935871	HFNOSYBCEKILKI-UHFFFAOYSA-N	416.415	1.994	30	40	HDEB	
Cc1cc(C)n2nc(CCCNC(=O)c3cccnc3-n3cncn3)c(C#N)c2n1	48288395	LFMHMRREUHLMTF-UHFFFAOYSA-N	401.434	1.556	30	40	HDEB	
C=CCN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@@H]32)c2ccccc21	103010104	IINZGVRPGZAYQZ-JSAFQYNZSA-N	401.466	1.860	30	40	HDEB	
O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)N/C(O)=N/Cc1ccccc1	3279439	GZMBWAVMSCGPDA-UHFFFAOYSA-N	420.425	1.730	30	40	HDEB	
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccc(Cl)cc2Cl)CC1=O	5429115	ZBRQFRZXAZZWBA-NSHDSACASA-N	412.229	1.132	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1	102752961	RVXGKJCNZMJRHB-GHNGSUTGSA-N	411.462	1.175	30	40	HDEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2	4291650	YKYDJLAXCCLYGD-HNNXBMFYSA-N	409.442	1.983	30	40	HDEB	
C=CCN(CC=C)C(=O)COC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12	39566543	UQAYEBGVBOMCOR-UHFFFAOYSA-N	421.500	1.656	30	40	HDEB	
CCOC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	2134143	REQKGKIXYHKQCJ-PXLXIMEGSA-N	402.436	1.749	30	40	HDEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)c2ccco2)CC1	2435093	KDUZEXVLJDHQGM-CQSZACIVSA-N	405.414	1.965	30	40	HDEB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(Br)cc1OCC#N	2772351	XUUFRNPVWDQARL-UHFFFAOYSA-N	408.208	1.794	30	40	HDEB	
CO[C@H]1OC[C@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4919063	LGUTVFONGATMMZ-XFKSJGNHSA-N	422.455	1.658	30	40	HDEB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)/N=C2\NCCS2)CC1	6625791	LDEHRXRKHUTNOR-UHFFFAOYSA-N	411.505	1.093	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	5516503	QNFYXRRFLQICJI-ZSPRGJAKSA-N	402.881	1.806	30	40	HDEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1	102697055	HZJACASCSXONKA-NHFXJNLRSA-N	423.469	1.844	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S	1302359	FKRGPBXSPACHGO-OWBHPGMISA-N	414.512	1.918	30	40	HDEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1	217791900	AZWUGAXVPONFPC-OAHLLOKOSA-N	404.430	1.518	30	40	HDEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)cc1	12421013	OMCRSEKNJAFLHN-UHFFFAOYSA-N	405.480	1.208	30	40	HDEB	
CCn1c(N2CCOCC2)c(/C=C2\SC(=S)N(C)C2=O)c(C)c(C#N)c1=O	13816425	KGBNWQNJYAJNNC-ZROIWOOFSA-N	404.517	1.716	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	13557338	SXFLGAJDTFDFCV-BAEHRGANSA-N	414.480	1.330	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	101309508	XDTGBRSBDMCCIP-IEFMBFDVSA-N	418.443	1.821	30	40	HDEB	
CCOC(=O)C[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]1C[C@H]([C@H]3[C@@H]5O)[C@@H](CC)[C@H]2O	103712867	HCECXNKBMVAQIW-AMIQBOCISA-N	413.538	1.632	30	40	HDEB	
N#Cc1ccc(N2C[C@@H]3CN(C(=O)[C@@H]4CC(=O)N(c5ccccc5)C4)C[C@H]3C2)nc1	1888890802	KARIDQVLWVAWDH-GUDVDZBRSA-N	401.470	1.901	30	40	HDEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCc2ccc(S(C)(=O)=O)cc2)cc1	72297203	AMJSARWBMDSOBL-UHFFFAOYSA-N	422.528	1.527	30	40	HDEB	
CCN(CC)CCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc(C#N)c(C#N)nc21	1907167	DLULUMRGKLZBIL-UHFFFAOYSA-N	423.502	1.931	30	40	HDEB	
O=C(Nc1nc[nH]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1nc[nH]n1	2952323	IDSPGMBKDHODQG-UHFFFAOYSA-N	422.196	1.041	30	40	HDEB	
C=CCn1c(C)cc(C(=O)COn2nnc3ccc(S(=O)(=O)N(C)C)cc32)c1C	3352991	PJXAEBSBVIEABI-UHFFFAOYSA-N	417.491	1.597	30	40	HDEB	
C[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12936916	RGQXTQBLPIJBNJ-LBPRGKRZSA-N	404.448	1.507	30	40	HDEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(N)=O	409350913	UVFZRHNJKMTVDE-UHFFFAOYSA-N	402.794	1.510	30	40	HDEB	
C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)O)ccc1Cl	575424557	BFFBCVGLZBRAHE-OAHLLOKOSA-N	407.897	1.792	30	40	HDEB	
CCS(=O)(=O)N1CCc2cc(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)ccc21	7385282	ZXQMIPAESKVKLP-UHFFFAOYSA-N	400.460	1.327	30	40	HDEB	
COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(C)cc3)NC2)cc1OC	19959106	WUUTWMCOGPOXOT-UHFFFAOYSA-N	404.492	1.667	30	40	HDEB	
COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCOCC2)cc1	23107425	CYXXYKUVBQBOGY-HXUWFJFHSA-N	408.458	1.695	30	40	HDEB	
Cc1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n([C@H]2CCS(=O)(=O)C2)n1	48354388	XKUJGKRLDYERKL-AWEZNQCLSA-N	417.491	1.299	30	40	HDEB	
N#Cc1nc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)oc1N1CCOCC1	5151440	IQHXSPOPTGJIMU-LFTLCWSBSA-N	406.489	1.763	30	40	HDEB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1	9492319	BETODDNEJDMIAL-UHFFFAOYSA-N	421.500	1.262	30	40	HDEB	
NC(=S)N/N=C/c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	217038718	KTBFCWDYYZADFH-FRKPEAEDSA-N	417.310	1.688	30	40	HDEB	
COc1ccc(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)cc1C(=O)O	226857095	YZTNOERNFXKRRK-UHFFFAOYSA-N	405.384	1.395	30	40	HDEB	
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC	408598233	YHGWILODXZXKNG-IZZDOVSWSA-N	411.208	2.000	30	40	HDEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	19904616	IGYYKKFDFAGRHP-IBGZPJMESA-N	404.463	1.711	30	40	HDEB	
N#Cc1cc2c(nc1N1CCC(Cn3nc(-n4cncn4)ccc3=O)CC1)CCC2	585500695	NKWDQOUUJPEDTE-UHFFFAOYSA-N	402.462	1.496	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	5377724	NPMISSOGPDLTON-VLCBPTRESA-N	400.453	1.682	30	40	HDEB	
CCNS(=O)(=O)c1ccc(C)c(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)c1	32950509	QOAXLBZNCSALQO-AUUYWEPGSA-N	409.508	1.893	30	40	HDEB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	12978401	QDNKNRPRFVLBGU-MRXNPFEDSA-N	415.471	1.477	30	40	HDEB	
Cc1ccccc1NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	13005881	FRTDMOFRQIMSOC-CQSZACIVSA-N	401.444	1.715	30	40	HDEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1CCN([C@H](C(N)=O)c2ccccc2)CC1	25056975	RTMTVBKEHBYMMK-FQEVSTJZSA-N	411.893	1.994	30	40	HDEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)O)C(=O)[C@@]12C	103032100	IQMXQTINOPSJMU-BNCSFYMNSA-N	401.371	1.243	30	40	HDEB	biogenic
COC(=O)c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)cc1	408721810	ZGPYOVKMOZCTDD-FBHDLOMBSA-N	407.365	1.972	30	40	HDEB	
C=CCn1c(SCC(=O)NC(=O)NC)nnc1-c1cc(OC)c(OC)c(OC)c1	1036584	NZSBDTJSODXCFN-UHFFFAOYSA-N	421.479	1.705	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]([C@@H]3COC(=S)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4933586	UVSKQGNPXXIGDE-JARUQAPTSA-N	416.473	1.646	30	40	HDEB	
CCOC(=O)c1cccc(N/N=C2/C(=O)N(CCO)N=C2c2ccc(OC)cc2)c1	12346178	KAQLVULHSKDGSY-FCDQGJHFSA-N	410.430	1.879	30	40	HDEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccccc2C(=O)O)C1=O	13943647	UOTNOYWHXJTBRC-ZHZULCJRSA-N	412.387	1.551	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	5516040	FRHIXSCNKRWPKW-VHLXVWNNSA-N	400.453	1.682	30	40	HDEB	
Cn1nnnc1SCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9612943	ZRTIUGXIRPJBLT-UHFFFAOYSA-N	423.524	1.192	30	40	HDEB	
C=C(C)Cn1c(N2CCN(Cc3ccc(F)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952561	RTMHNESMPFGLRT-UHFFFAOYSA-N	412.469	1.461	30	40	HDEB	
CN(C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5304343	MNDLUCWEZFUGBC-CRHDHISDSA-N	409.533	1.533	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	5832028	FGHHYGLRTWXEOP-HFJOGUJNSA-N	420.458	1.762	30	40	HDEB	
C[C@H](C(=O)/C=C1/N(C)c2ccccc2C1(C)C)n1cnc2c1c(=O)n(C)c(=O)n2C	11301579	DHSPHFKVPCZFPY-VVBXCHJUSA-N	407.474	1.875	30	40	HDEB	
C=CCNC(=O)NC(=O)CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1	22839992	DTJHNBRRFRECRJ-UHFFFAOYSA-N	418.885	1.519	30	40	HDEB	
COc1cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)ccc1OC(C)=O	1461801	RARNPXZLAFLABS-UDWIEESQSA-N	417.443	1.398	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1	8851868	XKMTWRKGDPQXAV-UHFFFAOYSA-N	421.482	1.891	30	40	HDEB	
C=CCn1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C	34388887	HLJRNZJWNGIJIF-GRSHGNNSSA-N	417.267	1.828	30	40	HDEB	
N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)n1	585293395	GRPDBUSXFSYFHS-INIZCTEOSA-N	413.507	1.934	30	40	HDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	102346719	FQFIYXMZKBXVSF-PHIMTYICSA-N	419.459	1.597	30	40	HDEB	
COc1ccc(-n2c(=O)[nH]c(O)c(/C=N/c3ccc(N4CCOCC4)cc3)c2=O)cc1	102549687	VJBRKVJZLFBHCJ-OEAKJJBVSA-N	422.441	1.827	30	40	HDEB	
COc1cc(C=NN2CN([C@H](C)C(=O)O)B(NCCC(C)C)NC2=N)cc(OC)c1	263612843	YPBRESXTTNGIIR-CQSZACIVSA-N	418.307	1.231	30	40	HDEB	
COc1ccccc1OCC(=O)NN1CC(=O)C(c2nc3ccccc3s2)=C1N	3236161	IRZDXUGVTHSWBU-UHFFFAOYSA-N	410.455	1.927	30	40	HDEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COC(C)C)c1ccccc1	4032329	SUVXKOCYELDGFO-LUILSVGHSA-N	414.466	1.045	30	40	HDEB	
COC(=O)C(C(=O)CSc1nnnn1-c1ccc(O)cc1)=C1Nc2ccccc2N1	8825332	IXSUFQZALHUTPU-UHFFFAOYSA-N	424.442	1.951	30	40	HDEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	13129392	MEGYNXUYGPDVKB-KBPBESRZSA-N	414.374	1.123	30	40	HDEB	
CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3cccs3)CC2=O)CC1	100424896	QCMIHOSDAYSZBP-UHFFFAOYSA-N	420.604	1.749	30	40	HDEB	
N#Cc1c2n(c(=O)n(CC(=O)N[C@@H](c3ccccc3)c3cccs3)c1=O)CCC2	7018892	BAGYXBFEQICCTQ-IBGZPJMESA-N	406.467	1.795	30	40	HDEB	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O	7779256	LBQMFUOZARDUKM-HNNXBMFYSA-N	413.430	1.488	30	40	HDEB	
C=CCN1C(=O)c2ccc(C(=O)N3C[C@H](C(=O)NC)Oc4ccccc43)cc2C1=O	7826814	SAQDPSCUPJVLMX-GOSISDBHSA-N	405.410	1.622	30	40	HDEB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2c(C)nn(CCC#N)c2C)cc1	13012743	HHPGYVKAHTXCEY-UHFFFAOYSA-N	417.535	1.749	30	40	HDEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(N)=O	409407524	UICLYFMSWCAEIZ-MWDDYTRKSA-N	417.849	1.744	30	40	HDEB	
COc1ccccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	4486157	NGLWBPGZSCMPHT-RECGACTCSA-N	412.489	1.552	30	40	HDEB	
C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)OCC(=O)NCCC#N)C1=O	5776466	LMNBTKQGYUGHLZ-NRFANRHFSA-N	408.414	1.180	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)N3CCc4ccccc43)CC2)cc1	12775712	QAXSJTBPBJJWCE-UHFFFAOYSA-N	424.526	1.844	30	40	HDEB	
N#Cc1ccc(CN2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1	32736360	CFZRDRVAJGKBMV-UHFFFAOYSA-N	423.517	1.847	30	40	HDEB	
C=CCN1CCN(C(=O)c2nn(-c3ccc(F)c(F)c3)c(OCC)cc2=O)CC1	67350216	AEGLMIOFONFZBU-UHFFFAOYSA-N	404.417	1.853	30	40	HDEB	
COc1cccc(CN2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	5323300	OGQINTPIGCDVSF-IKZORZIJSA-N	412.489	1.157	30	40	HDEB	
COc1ccc(/C=N/[C@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1	12174579	HACFRBFDVVSBHH-NTQSYZAISA-N	413.710	1.766	30	40	HDEB	
CO/N=C\[C@H]1C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O	12950158	CGZLQFKQGSZWHI-SLYXBFKMSA-N	407.736	1.493	30	40	HDEB	
CN1CC[C@H](O/N=C(/N)c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)C1=O	79013807	VXRLNUUHNPWRIM-SFHVURJKSA-N	412.469	1.415	30	40	HDEB	
Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1/N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1	6739175	RRDUZXUGLRBRPZ-IMJJTQAJSA-N	409.533	1.393	30	40	HDEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCNCCO)cc1	22145200	HOPMBEQISUMHQC-IBGZPJMESA-N	414.433	1.995	30	40	HDEB	
C=CCN1/C(=N\C(=O)Cc2ccc(OC)c(OC)c2)S[C@H]2CS(=O)(=O)C[C@@H]21	101225049	HFLKWFOKJKCMQY-PAXQJZSFSA-N	410.517	1.529	30	40	HDEB	
C=CCNC1=S=CC([C@]2(C)C[C@@]3(C[C@H](COCCC(C)C)OC3=O)C(=O)O2)=N1	101833000	AMIFYYUDXBDLBX-VOBQZIQPSA-N	408.520	1.910	30	40	HDEB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@H](C#N)c2nc3ccccc3c(=O)[nH]2)n1	3216633	VSBGRPJQCWDUQK-VIFPVBQESA-N	403.807	1.260	30	40	HDEB	
N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1	12030864	UMQLNELTRYEIRI-QGZVFWFLSA-N	404.469	1.771	30	40	HDEB	
COc1ccc([N+](=O)[O-])cc1/C=N/N(CCO)C1=NS(=O)(=O)c2ccccc21	16226493	JGXUDSFXBIRRBW-WOJGMQOQSA-N	404.404	1.381	30	40	HDEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@](C)(CC)C2=O)nc2ccccc2c1=O	18419979	ORBCUAPYZKGVFN-LJQANCHMSA-N	415.475	1.426	30	40	HDEB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	23436996	ZBQJQMJXZAZVIT-HXOBKFHXSA-N	423.517	1.703	30	40	HDEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(OC(F)F)cc2)c1	40050572	JVELHKLMALOIHY-UHFFFAOYSA-N	405.357	1.767	30	40	HDEB	
CCc1nn2c(=O)cc(CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)nc2s1	12947209	ADYCOHATVCAQAM-LJQANCHMSA-N	408.443	1.552	30	40	HDEB	
N#Cc1c(SCC(=O)NCc2ccc3c(c2)OCO3)sc2c(O)nc(=O)[nH]c12	13568736	REBRHODPVLNWQV-UHFFFAOYSA-N	416.440	1.699	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1cccc(O)c1)c1ccc(F)cc1	19933465	PDGSXNRFHYEIHS-GOSISDBHSA-N	400.406	1.692	30	40	HDEB	
Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NCc3cccc(C#N)c3)[C@@H]2O)cc1	77264819	YEURVEOCJWWXHP-AQNXPRMDSA-N	401.488	1.063	30	40	HDEB	biogenic,in-vitro
Cc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314616	DDMGFABUZHKHOD-JOUJLLDFSA-N	414.480	1.990	30	40	HDEB	
C/C(Cl)=C\Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	5248677	XPWCVNPKXNPAAT-XNXZNTANSA-N	402.842	1.728	30	40	HDEB	
C=CCn1c2cc(C)sc2c2cnn(CC(=O)N3CCC(C(N)=O)CC3)c(=O)c21	12156921	SGTIVMIURDBDPG-UHFFFAOYSA-N	413.503	1.631	30	40	HDEB	
COc1ccc(/C=N/n2cncn2)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217351095	FCNNSAUPYIKLLZ-IFWCCSFUSA-N	404.474	1.950	30	40	HDEB	
CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N/N=C3/CN4CCC3CC4)c2)CC1	15277168	DTSYBKBXXLCFGP-JZJYNLBNSA-N	422.511	1.170	30	40	HDEB	
CS(=O)(=O)c1ccc(O[C@H]2COCCN(C(=O)c3ccc(C#N)cc3)C2)cc1	96269030	NSCHPRGTZOISIN-GOSISDBHSA-N	400.456	1.882	30	40	HDEB	biogenic,in-vitro
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(OCC(=O)O)cc1	4487895	SXPLRLCLXHLMEQ-HNNXBMFYSA-N	411.414	1.727	30	40	HDEB	
C#CCn1cc(CN(C)S(=O)(=O)C2CN(C(=O)c3cccc(Cl)c3)C2)cn1	96005506	CQNUHAMRLTVKHQ-UHFFFAOYSA-N	406.895	1.456	30	40	HDEB	
CO/N=C\[C@@H]1C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O	12950153	CGZLQFKQGSZWHI-QMLLSZESSA-N	407.736	1.493	30	40	HDEB	
CN(C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O)C1(C#N)CCCCC1	14202261	GBIJFBLUXODXBH-HXUWFJFHSA-N	412.446	1.867	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccc(Cl)cc2)n(C)c1=O	8996433	NCUXQXWDOISFNS-FOKLQQMPSA-N	423.864	1.976	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1	13690586	YFHJEQCVUFXTLA-GOSISDBHSA-N	414.462	1.920	30	40	HDEB	
CN(C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)S(=O)(=O)c1cccc(C#N)c1	95356505	VVYYPCBNJUDWOO-IYBDPMFKSA-N	403.460	1.271	30	40	HDEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCC2CN(C(=O)OC(C)(C)C)C2)cc1	95447647	BKTTXQSGQQVENT-UHFFFAOYSA-N	409.508	1.748	30	40	HDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c(C)n1	102747539	MFPRPHKWIPSGBG-WOOAAIBNSA-N	423.473	1.242	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	5377036	ZWXWUBFLSCXHKZ-VHLXVWNNSA-N	400.453	1.682	30	40	HDEB	
C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1[C@H]1CCS(=O)(=O)C1	24509080	XNISIBSDWLMLNC-LBPRGKRZSA-N	418.504	1.221	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306018	FRHIXSCNKRWPKW-UZXCTNKVSA-N	400.453	1.682	30	40	HDEB	
C[C@@H]1OC2(C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(F)c(C#N)c2)CN(C)C1=O	1889036831	VNFGEQYKXCYBQR-DURMYVLRSA-N	407.467	1.629	30	40	HDEB	
C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C	10386073	NEVQJKSHKRDADI-AWEZNQCLSA-N	416.503	1.840	30	40	HDEB	
COc1ccc(/C=N/NC(N)=S)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	12364424	BOZBDDFZXABGJJ-VXLYETTFSA-N	422.488	1.588	30	40	HDEB	
C#CCCN1CCN(Cc2c(C)n(CC(=O)N3CCOCC3)c3ccccc23)CC1	19581887	QOHGCUBKJRNJPG-UHFFFAOYSA-N	408.546	1.949	30	40	HDEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1	103298633	ALCKHDJHCMJYML-PYCFMQQDSA-N	412.475	1.883	30	40	HDEB	
C=CCN(CC(=O)Nc1ccccc1S(C)(=O)=O)S(=O)(=O)c1cccs1	12925225	KJFVICUTLBFAOH-UHFFFAOYSA-N	414.530	1.967	30	40	HDEB	
CN(C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)S(=O)(=O)c1cccc(C#N)c1	51763694	VVYYPCBNJUDWOO-HOTGVXAUSA-N	403.460	1.271	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	5270636	QSBDSJZPUKEHMQ-CPQALAHRSA-N	404.897	1.596	30	40	HDEB	
CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2cc(S(N)(=O)=O)ccc21	6977052	OKZDNYOPEGTKLW-QGZVFWFLSA-N	409.537	1.850	30	40	HDEB	
Cc1ccc(S(=O)(=O)/N=C(\O)N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	16310149	DFZOJSZWZWPGIB-CVEARBPZSA-N	409.420	1.190	30	40	HDEB	
CC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C#N)C1	4281171	YNBMNYHLVNPSQJ-UHFFFAOYSA-N	408.439	1.759	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	5397302	BGFZWJUQGDMKOI-BFESSNOMSA-N	416.908	1.802	30	40	HDEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	9914995	JYRITUXBRZAZIA-UHFFFAOYSA-N	407.883	1.363	30	40	HDEB	
COc1cc(OC)c(C2=CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)c(OC)c1	22195666	KKZPJEVEHJAOOL-UHFFFAOYSA-N	412.446	1.275	30	40	HDEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O	4249499	HUUBFDRBTNWABB-ZDUSSCGKSA-N	411.462	1.888	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	59528235	HOYYRILTTRZHTJ-JZYPGELDSA-N	400.471	1.904	30	40	HDEB	in-vitro
CCCn1c(N)c(C(=O)CN(C)C/C(O)=N/c2ccccc2CC)c(=O)[nH]c1=O	82055737	HELLLILMSLKOCW-UHFFFAOYSA-N	401.467	1.494	30	40	HDEB	
Cc1cc(C)cc(-n2nnn([C@@H]3C/C(=N/NC(N)=S)[C@H]4OC[C@H]3O4)c2=S)c1	105261009	FFLINNROFJNWBV-ICMBLUERSA-N	405.509	1.291	30	40	HDEB	
Cn1c(=O)c2nc(C/C(=N/c3ccccc3)c3ccccc3)c(=O)[nH]c2n(C)c1=O	1616031286	KGESGEDWWDOVTQ-KQWNVCNZSA-N	401.426	1.684	30	40	HDEB	
C#CCSc1nnc(CNS(=O)(=O)c2ccc(Br)cc2)n1C	3121363	OIQIWPNWDCBNEF-UHFFFAOYSA-N	401.311	1.781	30	40	HDEB	
C=CCN1C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NC)Oc4ccccc43)cc2C1=O	7826812	SAQDPSCUPJVLMX-SFHVURJKSA-N	405.410	1.622	30	40	HDEB	
N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1	12751715	VQLLJJXAFQBJQK-MRXNPFEDSA-N	419.484	1.276	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc(O)c1)n2Cc1ccc(F)cc1	5208852	JGZREXIVGYOGTF-LSHDLFTRSA-N	408.393	1.762	30	40	HDEB	
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1/C(=N\NO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	8653580	HEKPENGJPYRCBN-SJPXOZHESA-N	400.307	1.156	30	40	HDEB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCC#Cc2ccccc2)c1	32899015	JTKYZOWEPBPNCM-UHFFFAOYSA-N	401.488	1.047	30	40	HDEB	
CN(CC(=O)NCc1ccc(Cn2cncn2)cc1)S(=O)(=O)c1ccc(C#N)cc1	32909602	UCRHUMYNVKFVLJ-UHFFFAOYSA-N	424.486	1.135	30	40	HDEB	
O=C1C(=C2N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)C(=O)c2ccccc21	100507118	BFMFFUUIJDKFMW-KEYYUXOJSA-N	402.362	1.182	30	40	HDEB	
N#CCn1c(COC(=O)CCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O	9506759	YLPXOYQDMDSFBP-UHFFFAOYSA-N	416.393	1.650	30	40	HDEB	
C=CCn1c(=O)/c(=C/c2c(F)cccc2F)s/c1=C(/C#N)C(=O)N1CCCC1	25247609	XUEBCFXZKJQMOX-UUMFAICXSA-N	401.438	1.499	30	40	HDEB	
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccc3F)CN2)cc1OC	40387057	XNBFJLPKLSHBHX-UHFFFAOYSA-N	408.455	1.498	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](N[C@@H](C)c3ccccc3)[C@H]3CO[C@@H]2O3)cc1	96436043	DXIMAQSOGTXDBC-SUYSKIEASA-N	419.499	1.904	30	40	HDEB	
C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(C#N)cc1	12810894	WZMARSBXCUVSQC-OLZOCXBDSA-N	419.434	1.935	30	40	HDEB	
COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N[C@H](C#N)C(N)=O)c2n1	13644924	SAMPGNJMAFWIIA-GFCCVEGCSA-N	400.345	1.450	30	40	HDEB	
CN1CCc2c(C#N)c(SCC(=O)N3CCOCC3)nc(N3CCCC3)c2C1	20649240	CRBGGOXAOFZDHE-UHFFFAOYSA-N	401.536	1.492	30	40	HDEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)NS(=O)(=O)c1cncc(Br)c1	65566190	ITEGTNMHCYTJSJ-JTQLQIEISA-N	410.249	1.988	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@H](c3cccc(OC)c3)NC(=O)N2)CC1	67287842	CXOUQENMCOFYID-IBGZPJMESA-N	400.479	1.280	30	40	HDEB	
CCCCCCCCN1C(=O)/C(=C\N[C@H]2CCS(=O)(=O)C2)C(=O)NC1=S	103009915	RGORHSJZXKKFEB-UROBUVALSA-N	401.554	1.251	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5205769	URKQCMABCFNQNR-ORQRPPJRSA-N	414.480	1.678	30	40	HDEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCC(=O)OCC	5869699	DZVGWWGEYYERTL-NTEUORMPSA-N	418.471	1.622	30	40	HDEB	
N#CCSc1ccccc1NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1	20798445	MOACJSBRMSNDIN-UHFFFAOYSA-N	401.536	1.481	30	40	HDEB	
CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)o1	2720163	DBEAWVBBARICHL-UHFFFAOYSA-N	402.436	1.702	30	40	HDEB	
C=CCn1c(C)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	3452345	LRTQOOWASDPLSM-UHFFFAOYSA-N	421.548	1.398	30	40	HDEB	
N#Cc1c(SCC(=O)N2CCOCC2)nc(N2CCOCC2)c2c1CCCC2	20573670	CUDWEUOSNAXRJA-UHFFFAOYSA-N	402.520	1.620	30	40	HDEB	
COC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	245232026	NWNDHJXWNGVMQZ-YQQAZPJKSA-N	415.533	1.979	30	40	HDEB	
Cc1ccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5390592	LEAQTUSPOBBPEO-NOJWBWKLSA-N	410.517	1.847	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	6658947	MXPIHTOQQXTDFM-CPQALAHRSA-N	404.897	1.596	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	17887035	PISDFKBJTJLVJV-ZWDLLYHKSA-N	410.517	1.711	30	40	HDEB	
COC(=O)[C@@H]1CCN(CC(=O)N(C)Cc2cc(C#N)ccc2F)[C@@H](C(=O)OC)C1	96002351	LNCOTFKEUSYJIK-RHSMWYFYSA-N	405.426	1.082	30	40	HDEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1C(C#N)(C#N)C2(C#N)C#N	245253842	HGJRFQWNUYRVCA-NUEKZKHPSA-N	402.366	1.722	30	40	HDEB	
COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](CC(N)=O)[C@@H]1c1ccc(OC)cc1	5631625	FFNCCEPTDSCWGF-JEEBJRHZSA-N	409.442	1.433	30	40	HDEB	biogenic
C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1	13016099	WNGDTNYYNUBNDH-CHWSQXEVSA-N	419.434	1.935	30	40	HDEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/C[C@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1	13140147	SRHJFGSMJYYTLA-RISCZKNCSA-N	408.436	1.699	30	40	HDEB	
N#Cc1cnn2c(O)cc(CSc3nnc(-c4cccs4)n3CC(N)=O)nc12	40127872	WCLDBBWHSKLWNK-UHFFFAOYSA-N	412.460	1.404	30	40	HDEB	
CN1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)CC1	59489990	MVNWQPVBNPSWIO-UHFFFAOYSA-N	410.500	1.024	30	40	HDEB	
C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(C(=O)OCC)ccc21	100874163	RIDSOSZRJBZRQQ-VXPUYCOJSA-N	401.444	1.642	30	40	HDEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O	108849300	RSGJDGCYCMORSW-DLPLYFIVSA-N	420.510	1.721	30	40	HDEB	
NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1	408800559	PPKYUFWLPFQACS-WQFTWXBESA-N	417.487	1.759	30	40	HDEB	
Cc1cc(=O)c(O)c(C2(CC(=O)NCCOc3ncccc3C#N)CCOCC2)o1	1547138531	CFSBSMYBWSEJGQ-UHFFFAOYSA-N	413.430	1.554	30	40	HDEB	biogenic
N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)c4ccc5c(c4)OCCO5)C[C@@H]3C2)nc1	1888906733	FCIQSRUEXLCEJZ-HOTGVXAUSA-N	412.471	1.481	30	40	HDEB	
C=CCNc1nc(C(=O)O[C@@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cs1	14240630	XCWVFLPFQJNSQH-NWDGAFQWSA-N	401.510	1.322	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314153	HICATRTYXXTLFH-USHDUVECSA-N	400.453	1.288	30	40	HDEB	
COc1nc(N/N=C/c2ccc(OC(C)=O)c(OC)c2)nc(N2CCOCC2)n1	6074019	XDOYKBXXGFAODA-YBFXNURJSA-N	402.411	1.097	30	40	HDEB	
COc1ccc(/C=N/[C@@H]2CS(=O)(=O)C[C@@H]2NC(=O)C(Cl)(Cl)Cl)cc1	12174577	HACFRBFDVVSBHH-HGXGHPIRSA-N	413.710	1.766	30	40	HDEB	
CC(=O)OC[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	78104821	TYKFSLOWQCQNQJ-CGDAUVCTSA-N	404.503	1.920	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@@H]1C2	101309663	VJPUOYOSJIJZRZ-CYSUORTPSA-N	400.522	1.527	30	40	HDEB	
COC(=O)[C@]1(CC(=O)C(c2ccccc2)c2ccccc2)NC(=S)NC(=O)[C@H]1C#N	5567200	CNVBNMXZQUMWIL-OPAMFIHVSA-N	421.478	1.834	30	40	HDEB	
C=CC[C@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC	5713928	KMTAWRUJHTUACP-QWHCGFSZSA-N	400.472	1.845	30	40	HDEB	
O=C(CCCNc1ncccn1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	40128871	FWDKGKAODSKZEE-UHFFFAOYSA-N	402.480	1.778	30	40	HDEB	
C#CCOc1c(Br)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC	96193711	AITQAGOHMOKMHU-UHFFFAOYSA-N	407.220	1.904	30	40	HDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC(C)(C)C	100431292	UFUJVDBLKWSXDI-FJPNIYADSA-N	423.513	1.554	30	40	HDEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	408590823	QQFQPNBPBYEXRM-VTRWUZPTSA-N	410.430	1.963	30	40	HDEB	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@H]12	958317936	LQQVURUBFJKELJ-NTMBOTALSA-N	422.474	1.605	30	40	HDEB	biogenic,in-vitro
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)cc1OC)CC(=O)N2	4944341	HHJKMOCAGYXAAO-LLVKDONJSA-N	401.444	1.995	30	40	HDEB	
C=CCN1/C(=N\C(=O)Cc2ccc(OC)c(OC)c2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101225053	HFLKWFOKJKCMQY-GYXYWSMKSA-N	410.517	1.529	30	40	HDEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	254483895	UXZCDTDGPVVXFM-DAYHANJISA-N	420.502	1.323	30	40	HDEB	
N#Cc1cccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1	575421036	GGRCZJFVGGKHGZ-INIZCTEOSA-N	419.484	1.276	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	9235865	XDTGBRSBDMCCIP-MVWSYIQLSA-N	418.443	1.821	30	40	HDEB	
C=CCNc1nnc(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)s1	13062688	GVHKLCRRGYFXEM-UHFFFAOYSA-N	410.525	1.210	30	40	HDEB	
C=CCNC(=O)NC(=O)COC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3	11062944	CLYUSPZFWPLNTD-UHFFFAOYSA-N	418.475	1.661	30	40	HDEB	
CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	12413011	RXMFMKHTMWSNBI-HKWRFOASSA-N	422.536	1.481	30	40	HDEB	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)c1ccc(COc2ccccc2C#N)o1	72314234	KDJAESFHLGJNKB-HNNXBMFYSA-N	403.460	1.884	30	40	HDEB	
N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1	12030858	UBOYBTNCCKEBFC-QGZVFWFLSA-N	404.469	1.771	30	40	HDEB	
CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C1=O	35126866	BLPOCVRSJNSODC-PBXDPIQXSA-N	414.458	1.711	30	40	HDEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H](C)C[C@@H](C)O)nnc12	72293618	AACKHQZVALMJLU-UONOGXRCSA-N	415.519	1.846	30	40	HDEB	
Cc1ncc([N+](=O)[O-])cc1C(=O)NCC#CCNC(=O)c1cc([N+](=O)[O-])cnc1C	96011759	CTVOZTKNWMQYED-UHFFFAOYSA-N	412.362	1.073	30	40	HDEB	
C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(O)c(OC)cc4[C@@]2(O)C3=O)O1	253402401	OHUSUAWIKSGUEJ-NBCNXNJRSA-N	412.394	1.477	30	40	HDEB	biogenic,in-vitro
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	4248568	CWCKUXRPDMCXIF-YADGQWAMSA-N	409.442	1.985	30	40	HDEB	
C=CCN1/C(=N/C(=O)Cc2ccc(OC)c(OC)c2)S[C@@H]2CS(=O)(=O)C[C@H]21	5266380	HFLKWFOKJKCMQY-PCXBOJNVSA-N	410.517	1.529	30	40	HDEB	
O=C(CCNC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1	12850709	IWGORWKXSAPWLK-UHFFFAOYSA-N	414.487	1.916	30	40	HDEB	
COC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1	12880679	ZXUZOXBFIGDDEU-UHFFFAOYSA-N	400.460	1.559	30	40	HDEB	
C[C@@]1(NC(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CCS(=O)(=O)C1	19461348	GACRFSNDBKHDJC-JOCHJYFZSA-N	420.494	1.974	30	40	HDEB	
CC1(C)CC(=O)C(=CNCCN2CCN([C@@H]3OC(=O)c4ccccc43)CC2)C(=O)C1	100428200	KMUKKCYQRFEQAI-OAQYLSRUSA-N	411.502	1.905	30	40	HDEB	
O=C(O)COC[C@H](O)[C@H](O)/C=C/C=C/C#C/C=C/[C@H](O)COc1ccc(F)cc1	3816275	HLADOSSHOHRFMH-ZXOMLLCBSA-N	406.406	1.060	30	40	HDEB	in-vitro
O=C(Oc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1)c1cccnc1	25285811	FFABSUWQIUAQRB-OEAKJJBVSA-N	413.503	1.431	30	40	HDEB	
COCCn1/c(=N\C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920154	XZBNMDSAKGVPDO-XHPQRKPJSA-N	414.425	1.612	30	40	HDEB	
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=N/O	104273852	LCRPGGGOVDLFLM-AZDDOORDSA-N	413.302	1.461	30	40	HDEB	
COc1ccc(C=NN2CN([C@H](C)C(=O)O)B(NCCC(C)C)NC2=N)cc1OC	263604652	OWDQBMXFRZVURE-CQSZACIVSA-N	418.307	1.231	30	40	HDEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(C#N)cc3Cl)CC2)CC1	1889125231	FLYCOKCBMZUYKR-UHFFFAOYSA-N	415.925	1.760	30	40	HDEB	
Cc1ccc(Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	5026810	GLCAXWJIIVJWAB-FSJBWODESA-N	403.446	1.631	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	32634188	YOZRMGRDQGMCFF-ZSPRGJAKSA-N	418.880	1.043	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1	102747716	BMEDSSZKFPFCGQ-GROYHEBESA-N	416.503	1.842	30	40	HDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc2c(c1)OCO2	4291678	VOZBXEINDVPKIV-INIZCTEOSA-N	411.414	1.373	30	40	HDEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccnc1	5799876	WQCURNUVUUFQQP-LFVOPCPISA-N	409.442	1.836	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc([N+](=O)[O-])cc1)n2Cc1ccccc1	6444794	XICAPHBCWRUELI-SRZZPIQSSA-N	419.401	1.826	30	40	HDEB	
COc1ccc(C(=O)NN2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1OC	6566915	OQCUFYBTOAIEJT-UHFFFAOYSA-N	407.430	1.448	30	40	HDEB	
Cc1cc(=O)[nH]c(N/N=C/c2cc(C)c(/C=N/Nc3nc(C)cc(=O)[nH]3)cc2C)n1	12564251	ZEGSAOSZCSUTLC-VGENTYGXSA-N	406.450	1.979	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	13735122	BZRYIWJMLANBKU-GOSISDBHSA-N	411.462	1.332	30	40	HDEB	
Cc1ccc(-n2nc(C)cc2NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1	23149739	MHEYRQGVYYUXAU-UHFFFAOYSA-N	404.430	1.658	30	40	HDEB	
Cc1ccc(Cn2c(N/N=C/c3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1	4870604	QKXRASVTVKCTCG-SSDVNMTOSA-N	404.430	1.932	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2Cc1ccccc1	5093007	IURHHINHIHMATC-UHFFFAOYSA-N	415.413	1.240	30	40	HDEB	biogenic
CN(CCc1ccccn1)[C@@H]1[C@@H](O)[C@H](NC(=O)Nc2cccc(C#N)c2)[C@H]2CO[C@@H]1O2	12489994	CYHDANDCUQMWGN-SSSFQFABSA-N	423.473	1.102	30	40	HDEB	biogenic,in-vitro
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300397	ZWXWUBFLSCXHKZ-UZXCTNKVSA-N	400.453	1.682	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](COCC(=O)O)O[C@H]3OC(C)(C)O[C@@H]32)cc1	5022906	IERCNWDNGAQFED-XZDPQHSOSA-N	402.421	1.047	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	5307826	NZDGXLZOCFCUAQ-VHLXVWNNSA-N	416.908	1.802	30	40	HDEB	
CCN(CC)CCOc1ccc(/C=N\Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	31647414	OQYWEYDUXUVDNG-BKUYFWCQSA-N	413.482	1.127	30	40	HDEB	
CNC(=O)c1nnn(/N=C\c2ccc(F)cc2)c1OCC(=O)c1ccc(OC)cc1	33337975	FKAVGGNEBOLYSG-KSEXSDGBSA-N	411.393	1.929	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	101315138	SSGRKRRQLQATCG-ZJJJRPFJSA-N	420.871	1.945	30	40	HDEB	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)C=CC(=O)[C@](C)(O)[C@@H]1OC(C)=O	958317942	COWWBPRRBQOULA-ZYYXIKEESA-N	406.431	1.420	30	40	HDEB	biogenic,in-vitro
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	5397311	BGFZWJUQGDMKOI-YHCMSDNUSA-N	416.908	1.802	30	40	HDEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C	12558826	OCUQRJMLFDUGCS-QGMBQPNBSA-N	421.255	1.188	30	40	HDEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc(C)cc(C)n3)CC2)c1	97019317	JYKMGYPNSJVBDG-UHFFFAOYSA-N	415.519	1.520	30	40	HDEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	101312263	ZEJOZMGFQYMJCG-AAGTZJIKSA-N	414.306	1.964	30	40	HDEB	
COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1	225683720	YOYLDNLWSWTTDC-UHFFFAOYSA-N	402.410	1.605	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	5307829	NZDGXLZOCFCUAQ-YHCMSDNUSA-N	416.908	1.802	30	40	HDEB	
COc1nc(N/N=C/c2cc(OC)c(OC)c(OC)c2)nc(N2CCOCC2)n1	6906137	SCKNVBYVVNMDTJ-YBFXNURJSA-N	404.427	1.189	30	40	HDEB	
N#CC1(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CCCC1	35421832	KDWYUUMIHOMVMA-UHFFFAOYSA-N	416.547	1.434	30	40	HDEB	
COc1ccc(C=NN2CN([C@@H](C)C(=O)O)B(NCCC(C)C)NC2=N)cc1OC	263604651	OWDQBMXFRZVURE-AWEZNQCLSA-N	418.307	1.231	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3)n2Cc2ccccc2)n(C)c1=O	4812818	LWNWHHYSDJZIDR-WSDLNYQXSA-N	404.430	1.634	30	40	HDEB	
CN(CC(=O)NCc1ccc(Cn2cncn2)cc1)S(=O)(=O)c1ccccc1C#N	13018628	DKMUFDXNYUTRNW-UHFFFAOYSA-N	424.486	1.135	30	40	HDEB	
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1	2316310	BOLHPIQJNGSHLP-UHFFFAOYSA-N	411.896	1.429	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1	8981970	WHPTWZGXICPKCS-UHFFFAOYSA-N	422.470	1.286	30	40	HDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)COc2cccc3ccccc23)c1=O	31584785	YLVCXJKGDNEWIO-KRWDZBQOSA-N	409.442	1.137	30	40	HDEB	
Cc1nc(S(=O)(=O)NCC/C(O)=N/S(=O)(=O)/C=C/c2ccccc2)cn1C	84271871	XHZIKCOFSXQCHK-PKNBQFBNSA-N	412.493	1.354	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCc3ccccc3[C@H]2C(=O)OC)c1	95404778	BFSAUEXAAZUKCX-IBGZPJMESA-N	412.467	1.511	30	40	HDEB	
CN1CCN(CC#CCOC2CCN(C(=O)c3ccnc(C(F)(F)F)c3)CC2)CC1	1889131804	KLJQHZHJLKZVDD-UHFFFAOYSA-N	424.467	1.972	30	40	HDEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OCC(N)=O	9545457	DGCVKDUUJPSCSM-DJKKODMXSA-N	422.419	1.088	30	40	HDEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cnc2sccn2c1=O	14241367	WITSZCCJKHXBOJ-UHFFFAOYSA-N	417.472	1.479	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)Cc2cccs2)c1	22988815	ONJSVZDDBRZARX-UHFFFAOYSA-N	406.485	1.475	30	40	HDEB	
NC(=O)c1ccccc1OCC#CCNC(=O)CCn1cnc2ccccc2c1=O	90743707	BIQPNCYCFDBEIT-UHFFFAOYSA-N	404.426	1.084	30	40	HDEB	
C=CCN1C(=O)[C@@H]2C(c3ccc(OCC(N)=O)cc3)=NN(c3ccccc3)[C@H]2C1=O	101232489	LVPSURKFZUFVRY-UYAOXDASSA-N	404.426	1.315	30	40	HDEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@]12C#N	103195446	ZAOBHYPQBJKYOM-BHDDXSALSA-N	413.437	1.822	30	40	HDEB	
CCOC(=O)/C(C#N)=c1/s/c(=C/c2ccc(OC)cc2)c(=O)n1-c1ccccc1	5244447	DFFMDPVIOWTULE-KXWPEJOVSA-N	406.463	1.974	30	40	HDEB	
COCCn1cnc2c(N3C[C@@H]4CN(Cc5ccc(C#N)cc5)C[C@H]4C3)ncnc21	1888918045	FAXWJWWBPIIGMO-OALUTQOASA-N	403.490	1.913	30	40	HDEB	
O=S1(=O)N=C(N(CCO)/N=C/c2cc3c(cc2Cl)OCO3)c2ccccc21	1461807	MNTMDCDRYQPWSU-DJKKODMXSA-N	407.835	1.846	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	5516041	FRHIXSCNKRWPKW-YHCMSDNUSA-N	400.453	1.682	30	40	HDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	13690150	JNOCMEACWNXXRQ-HXUWFJFHSA-N	424.501	1.947	30	40	HDEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)ON1C(=O)CCC1=O	59059697	JTRFHRAKBMSNIS-ZDUSSCGKSA-N	407.379	1.638	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(/C(O)=N/S(=O)(=O)c2ccc(C(C)=O)cc2)c1	83843741	NWWNIXBNVQHTPA-UHFFFAOYSA-N	420.468	1.494	30	40	HDEB	
COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1OC	3288321	PKBLVBSTMSMIQA-UHFFFAOYSA-N	403.416	1.549	30	40	HDEB	
C=CCn1c(=C(C#N)C#N)s/c(=C\c2cc(Br)ccc2OC)c1=O	12652479	ODUJPGHUIZRZSZ-NVNXTCNLSA-N	402.273	1.894	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1	102737647	QLNTXUSIZMACOQ-GHNGSUTGSA-N	414.462	1.764	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)[C@H]1CCCO1	11907159	DSVUHVPGLNEDBD-JOGPMVINSA-N	424.500	1.238	30	40	HDEB	
CCOc1cccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1OCC(=O)O	409209233	IAMJFFMHMMNLSJ-LSHDLFTRSA-N	419.413	1.760	30	40	HDEB	
O=C(CNC(=O)c1ccco1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	8355462	LVRIJFFMSKLVEL-UHFFFAOYSA-N	418.475	1.899	30	40	HDEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H]3CC(=O)N(Cc4ccccn4)C3)CC2)cc1	12545466	PAVLZGNWIHAUAJ-FQEVSTJZSA-N	403.486	1.646	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	13735125	BZRYIWJMLANBKU-SFHVURJKSA-N	411.462	1.332	30	40	HDEB	
C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	33040408	AJRQMJKXMZYEKD-LPYMAVHISA-N	401.448	1.986	30	40	HDEB	
CCOC(=O)[C@H]1CC(=O)[C@H]2C(C(=O)c3ccccc3)=CC(=[N+]([O-])O)[C@H]1[C@H]2[N+](=O)[O-]	104157306	NRUANJOJBJEVKE-KKBVYLPWSA-N	402.359	1.180	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1O)n2Cc1ccc(F)cc1	5458601	VHYFFMYYDRINCN-LSHDLFTRSA-N	408.393	1.762	30	40	HDEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)ccc1O	102883779	SDSQVMOJDYZDBZ-LFVOPCPISA-N	410.426	1.959	30	40	HDEB	
CC(C)(C)OC(=O)N[C@H](CC(=O)OC1CCCCC1)C(=O)ON1C(=O)CCC1=O	644163640	POQHBMPIRUFKST-CYBMUJFWSA-N	412.439	1.753	30	40	HDEB	
C=CCN(Cc1ccc(OC)cc1)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	55891074	ZVQCWWWZTOVGIJ-INIZCTEOSA-N	419.503	1.375	30	40	HDEB	
Cc1ccc(N2C(=O)[C@H](/C=N\N3C(=O)c4ccccc4C3=O)C(=O)NC2=S)cc1	408756287	PQZVJSZJAMEYHC-IZBZYRJBSA-N	406.423	1.641	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2Cc1ccc(Cl)cc1	5197592	FKLQLCPFKSAPDU-LSHDLFTRSA-N	409.837	1.966	30	40	HDEB	
N#Cc1c(SCC(=O)Nc2ccc3c(c2)OCO3)sc2c(=O)[nH]c(=O)[nH]c12	13990417	PSZAOCBWQGEQFQ-UHFFFAOYSA-N	402.413	1.609	30	40	HDEB	
C=CCc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(OC)c1O	20206081	ZQPVTDQBBOLXRS-WGAGLLEQSA-N	420.472	1.751	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)C(=O)NC1=S	231239575	KPTWWXOYGZHTHK-WEVVVXLNSA-N	412.221	1.876	30	40	HDEB	
COC(=O)[C@@H]1[C@H](C)[C@@]1(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	13014401	LBINTKZVSNAFLM-IYJAJMOOSA-N	405.476	1.749	30	40	HDEB	
C/C(=N/NC(=N)N)c1cccc(NC(=O)Nc2cccc(/C(C)=N/NC(=N)N)c2)c1	17005541	RTQKJDTXNVTSDW-BWGHBQEHSA-N	408.470	1.745	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)[C@H]1CCCO1	105347817	HZMYNJNOVVCOKQ-YTBAZRAKSA-N	410.473	1.196	30	40	HDEB	
Cc1c(/C=C2\SC(=S)N(C)C2=O)c(N2CCSCC2)n(C)c(=O)c1C#N	12938956	MBJZKMOTIMTPEZ-JYRVWZFOSA-N	406.558	1.950	30	40	HDEB	
COc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313373	XQGWVCXBGDYSHD-WTIFFKHKSA-N	412.489	1.552	30	40	HDEB	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@H](O)[C@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	5964489	COBQTOZVOKAIHU-MXCHTCMNSA-N	418.442	1.231	30	40	HDEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301472	TWZKDOXSDLSSDK-WMEZAZGNSA-N	411.549	1.781	30	40	HDEB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@H](CNC(=O)C1(C#N)CCCC1)OC2	1565556150	OIDDHYSXAHHRQW-QGZVFWFLSA-N	421.501	1.992	30	40	HDEB	
N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	2656877	FAJNDDJPZIQZPL-UHFFFAOYSA-N	403.435	1.609	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	9581087	MPKGIKMGKTVAEM-MLXUZTMQSA-N	424.422	1.833	30	40	HDEB	
COC1(OC)N=C(N)[C@@]2(C#N)[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@]12C#N	22172499	ZAOBHYPQBJKYOM-FSSWDIPSSA-N	413.437	1.822	30	40	HDEB	
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2OCC#N)C1=O	12390653	UNXGDHYVOPSBIK-UHFFFAOYSA-N	418.475	1.718	30	40	HDEB	
C#CCNC(=O)CCc1nc2cc(S(=O)(=O)N3CCCC3)ccc2n1CCC	21903537	QGEUKVRIBYCPOX-UHFFFAOYSA-N	402.520	1.913	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2Cc2ccccc2Cl)n(C)c1=O	4469693	YXXRWSSAKINSKJ-FOKLQQMPSA-N	423.864	1.976	30	40	HDEB	
N#Cc1ccc(-c2ccc(OCC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1	8183986	HCMNCGHEKWTJIB-KRWDZBQOSA-N	413.455	1.617	30	40	HDEB	
C#CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(S(N)(=O)=O)ccc21	100875520	QFJRMAZBMMORAM-ZPHPHTNESA-N	416.440	1.633	30	40	HDEB	
COC(=O)/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2)n(-c2ccccc2)c1=O	958939	BIMOWFCBHXQNFX-REGXUJMISA-N	405.435	1.165	30	40	HDEB	
CN(C1=NS(=O)(=O)c2ccccc21)[C@H]1CCN(c2nc3c(cc2C#N)COCC3)C1	2298070620	ABLJDFVNCZOMLT-INIZCTEOSA-N	423.498	1.686	30	40	HDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccccc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213	3624652	KELKDMZGUBJROI-FYYLOGMGSA-N	407.422	1.374	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C1=O)C(c1ccc(OCC(N)=O)cc1)=NN2c1ccccc1	101232482	LVPSURKFZUFVRY-ICSRJNTNSA-N	404.426	1.315	30	40	HDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c(C)n1	102751845	POFLKRURLQXJGH-GHNGSUTGSA-N	412.446	1.440	30	40	HDEB	
N#CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)NC[C@H]2CCCO2)C1=O	409208627	DDXVCSXQVINQGI-KWZJRMENSA-N	401.444	1.920	30	40	HDEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1O[C@H](C)C(=O)O	409407238	LWXILWUFYQTANN-ZMPPFODHSA-N	414.414	1.697	30	40	HDEB	
COC(=O)[C@]1(CC(=O)c2ccc(Cl)c(Cl)c2)NC(=S)NC(=O)[C@@H]1C#N	6385079	WTCNSXUWOLCIEI-VXJOIVPMSA-N	400.243	1.622	30	40	HDEB	
N#Cc1ccnc(N2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cn3)CC2)c1	24202268	NWPFESBPGIXAPR-UHFFFAOYSA-N	412.519	1.849	30	40	HDEB	
Cc1cc(NC(=O)CCc2c(C)nn(CCC#N)c2C)n([C@@H]2CCS(=O)(=O)C2)n1	58129488	UFKMKAJAOOTXPQ-MRXNPFEDSA-N	418.523	1.849	30	40	HDEB	
CCc1nnn(-c2ccc(NC(=O)CSc3nc(N)c(C#N)cc3C#N)cc2)n1	98086797	ODQDUPZSKIGPKS-UHFFFAOYSA-N	405.447	1.676	30	40	HDEB	
CCOCCC/N=C(\O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	13513695	UBEAITSJHHFQLI-HNNXBMFYSA-N	422.511	1.446	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	32634187	YOZRMGRDQGMCFF-XURMGJQESA-N	418.880	1.043	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2Cc2ccc(Cl)cc2)n(C)c1=O	9471238	CIPNZIKSJDBNKP-FOKLQQMPSA-N	423.864	1.976	30	40	HDEB	
C=CCOC(=O)c1sc(NC(=O)CN2CCC(O)CC2)c(C(=O)OCC)c1C	21334892	FBLOWDARQINTPK-UHFFFAOYSA-N	410.492	1.971	30	40	HDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@H]2c2cccs2)cc1	25179880	LGBJMXCJIHUYSR-KRWDZBQOSA-N	402.472	1.917	30	40	HDEB	
COc1ccc(Cl)cc1NC(=O)C[C@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O	71284842	NFWWNFPRXKEERA-SBUZPKSBSA-N	415.837	1.861	30	40	HDEB	
CN(C)CCCC(=O)N1CCOC[C@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	306135001	OEGVTVXPEAFMNA-NQIIRXRSSA-N	401.511	1.484	30	40	HDEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC#N	408849065	UFZITBCTZIAHJC-RIYZIHGNSA-N	421.365	1.993	30	40	HDEB	
C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1	4316544	SFABCGVNHHCVSU-UHFFFAOYSA-N	408.506	1.364	30	40	HDEB	
N/C(S)=N/N=C1\C(=O)N(Cc2ccccc2)C(=O)[C@@H]1C(=O)NCc1ccccc1	6575035	VLORDRBBTHEUIY-PUAIJGIWSA-N	409.471	1.089	30	40	HDEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	8164575	ZZMGEDYJPUPEDW-KRWDZBQOSA-N	413.499	2.000	30	40	HDEB	
C=CCN1C(=O)[C@@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21	36034683	IINZGVRPGZAYQZ-OKFYXZINSA-N	401.466	1.860	30	40	HDEB	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1	56139985	XXKFTGPTPFCFHK-ZDUSSCGKSA-N	402.494	1.017	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN2CC[C@@H](S(N)(=O)=O)C2)n(Cc2ccccc2)c1C	84051686	JRYNJHGIFKVCHS-QGZVFWFLSA-N	415.519	1.326	30	40	HDEB	
COc1ccccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	100937684	NGLWBPGZSCMPHT-CAJFYDCNSA-N	412.489	1.552	30	40	HDEB	
N/C(=N\S(=O)(=O)c1ccc(N)cc1)NC=C1C(=O)CC(c2ccccc2)CC1=O	2223206	LNHYMLNXHKSFLX-UHFFFAOYSA-N	412.471	1.462	30	40	HDEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NC[C@H]1CCCO1	12421130	UKUWBPUGXONTJZ-OAHLLOKOSA-N	418.475	1.825	30	40	HDEB	
CCOC(=O)/C(C(C)=O)=C1\OC(=O)c2cc3c(cc21)C(=O)[C@H](C(=O)OCC)C3=O	49582844	KIMYOBNWXMINQE-ZSRMJVKVSA-N	400.339	1.279	30	40	HDEB	
C[C@H](C(=O)Nc1sccc1C#N)N1CCN(CC(=O)N2CCCCCC2)CC1	95401235	GWXSBPXKCPTLFC-MRXNPFEDSA-N	403.552	1.967	30	40	HDEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1ccncc1	102750099	WKZWWRODKCKGHT-WOOAAIBNSA-N	408.458	1.621	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)[C@@H]1CCCO1	5325454	ATHUUOXJPZQFNT-ZGEZHBPMSA-N	402.444	1.745	30	40	HDEB	
C=CCN(CC=C)C(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1	5564875	JPGZCCBKLYPYFI-QHCPKHFHSA-N	423.469	1.872	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1)c1ccncc1	13731201	KXHJZPKCLYRLLJ-LJQANCHMSA-N	408.458	1.777	30	40	HDEB	
C=CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Br)cc1)C1=C(COC1=O)N2	13026632	ZZZFNJCZRKGCBN-GFCCVEGCSA-N	416.231	1.853	30	40	HDEB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	40145035	WLVNDNYZABTIAE-UHFFFAOYSA-N	402.476	1.374	30	40	HDEB	
COCCNC(=O)[C@@H]1CCC[C@@H](NC(=O)c2ccc(C#N)cc2)CN(C)C(=O)C1	96113283	RPICZRKDQYHRPI-QZTJIDSGSA-N	400.479	1.068	30	40	HDEB	biogenic,in-vitro
Cc1ccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301738	LEAQTUSPOBBPEO-MNGLYYNBSA-N	410.517	1.847	30	40	HDEB	
NC(=S)N/N=C1\C[C@@H](n2nnn(-c3cccc(Cl)c3)c2=S)[C@H]2CO[C@H]1O2	105260985	CVYJFYQUCKADBU-KMWZGFTASA-N	411.900	1.327	30	40	HDEB	
COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409408356	PWWREFWEJBHPCH-PRRIXCOJSA-N	411.458	1.834	30	40	HDEB	
CN(C1CN(c2nccnc2C#N)C1)S(=O)(=O)c1ccccc1Br	1775973735	RYEMOVPNBNLCHA-UHFFFAOYSA-N	408.281	1.620	30	40	HDEB	
CCc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)nn12	1888930566	SGILETFVRIORKC-IYBDPMFKSA-N	423.502	1.315	30	40	HDEB	
COc1c2c(cc3c1[C@@H](C(=O)Nc1cccc(C)c1)[N+](C)(CC(N)=O)CC3)OCO2	1828872	FNKMRJKLRPWELI-UBDBMELISA-O	412.466	1.900	30	40	HDEB	
C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1	12808178	RBCJJNWJGGRRJP-CHWSQXEVSA-N	419.434	1.935	30	40	HDEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1COc2ccccc2O1	35728644	JHNUCKFXIRLTMC-QGZVFWFLSA-N	401.444	1.936	30	40	HDEB	
COc1cccc(NC(=O)C[C@@H](CN2CCN(c3ncccc3C#N)CC2)C(=O)O)c1	71280427	NIAFKXUQNCNCDV-KRWDZBQOSA-N	423.473	1.813	30	40	HDEB	
C=CCN1CC[C@H](N2CCC[C@@]3(CCCN([C@@H]4CCN(CC=C)C4=O)C3)C2)C1=O	573647300	DFHROCFMEKOQFJ-ZRCGQRJVSA-N	400.567	1.738	30	40	HDEB	
C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CNC(C)=O)cc1	575424681	VIWIGCYVWDRUIN-QGZVFWFLSA-N	400.522	1.077	30	40	HDEB	
Cc1nc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)cc(-n2cccn2)n1	1889186491	RVDPFNOXWCTCRB-UHFFFAOYSA-N	402.462	1.637	30	40	HDEB	
C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	4837409	AAGCIIDVOPKAAE-HNNXBMFYSA-N	408.462	1.818	30	40	HDEB	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1OC	9015012	ORJHVAUEJAGCBR-SFHVURJKSA-N	417.414	1.884	30	40	HDEB	
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)ccc1O	9244107	ANBFVNMURWIXIK-KRWDZBQOSA-N	403.387	1.581	30	40	HDEB	
CSc1ccccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	13137879	DOZQMJUFCXVBNF-UHFFFAOYSA-N	419.484	1.740	30	40	HDEB	
Cn1ccnc1[C@](CC#N)(OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(F)(F)F	95947367	CKCLFEYGALWQNE-JKDFXYPNSA-N	410.352	1.586	30	40	HDEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(CC)c(=O)c32)c2ccccc21	4851091	GPBCAHQTTGHFPZ-QHCPKHFHSA-N	421.453	1.731	30	40	HDEB	
N#Cc1c(COC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)cn2ccccc12	32898861	FBROBCRESWAYIL-UHFFFAOYSA-N	401.382	1.363	30	40	HDEB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1C	39501726	RVLCZBDLUWOJDI-UHFFFAOYSA-N	407.473	1.697	30	40	HDEB	
N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccccc1	105752835	FKDOGOFWHWDDOR-KQPZIIFQSA-N	423.519	1.322	30	40	HDEB	
CCN(CC)C1=[S+][Sn]2(S1)SC(N(CC)CC)=[S+]2	231985102	BPARWZZIFCCDRS-UHFFFAOYSA-L	415.263	1.939	30	40	HDEB	
CCOc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	4348913	CDWZPXZBNWWKOQ-RCCKNPSSSA-N	413.482	1.390	30	40	HDEB	
Cc1ccc(Cn2c(=O)c3c(nc(N/N=C/c4cccnc4)n3C)n(C)c2=O)cc1	5027029	UAJTWYZQPJEFEJ-FSJBWODESA-N	403.446	1.631	30	40	HDEB	
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5956080	QPMPADMFJMVFQR-TZNCUMHOSA-N	422.890	1.690	30	40	HDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c(C)n1	13692454	MBVMZWMCAMFQFI-LJQANCHMSA-N	423.473	1.399	30	40	HDEB	
Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc12	28556918	AXNCBHPHBGPVKA-UHFFFAOYSA-N	419.489	1.853	30	40	HDEB	
Cc1cccc(C)c1N1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101309910	ZIASNKKGHPSWPV-HWSXFHHQSA-N	412.489	1.006	30	40	HDEB	
C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2cc(C(=O)O)ccc2OC)c1	58079962	ZQQMDHNXYHXKGH-UHFFFAOYSA-N	402.428	1.316	30	40	HDEB	
N#CC(C#N)=c1s/c(=C/c2ccc(F)cc2F)c(=O)n1-c1ccc2c(c1)OCCO2	96930539	MVQINENRIVNMDJ-FBCYGCLPSA-N	423.400	1.975	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9240754	ZKZHDSBLWYBIHH-VVWDJWGFSA-N	424.500	1.746	30	40	HDEB	
N#CC1(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)CCCCC1	9551367	MBAPIVHHQOLCSM-UHFFFAOYSA-N	418.475	1.001	30	40	HDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c(C)n1	102747542	MFPRPHKWIPSGBG-LFVOPCPISA-N	423.473	1.242	30	40	HDEB	
CS(=O)(=O)OCCC[C@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1	100038330	KCFOBEWHXVUCNN-CQSZACIVSA-N	409.482	1.014	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101304012	BGFZWJUQGDMKOI-UZXCTNKVSA-N	416.908	1.802	30	40	HDEB	
C#CCOc1cc([C@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)ccc1OC	71279909	KQHPGCNHXLYECE-HNNXBMFYSA-N	402.399	1.943	30	40	HDEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccccc3)o2)cc1	408884301	WSIZYWDBILBXSI-XDHOZWIPSA-N	405.457	1.906	30	40	HDEB	
COc1ccc(/C(N)=N/OC(=O)CCNC(=O)c2ccc(OC)c(OC)c2)cc1	35671990	UULKXNQVJZQDSD-UHFFFAOYSA-N	401.419	1.696	30	40	HDEB	
Cc1nc(C(=O)N2CCN([C@@H]3CCCN(CC(F)(F)F)C3=O)CC2)ccc1C#N	95998263	WQWSHGJDPGFZCF-MRXNPFEDSA-N	409.412	1.573	30	40	HDEB	
O=C(O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409409177	TZMJVMCPSWFXNY-WDQYXFPCSA-N	419.777	1.853	30	40	HDEB	
CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCc4ccccc4O3)CC2)CC1	1889139325	CECGNTVEVHYIKJ-QHCPKHFHSA-N	411.546	1.639	30	40	HDEB	
C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCCO2	9827527	WZXNKHRZDFNKBC-UHFFFAOYSA-N	418.475	1.180	30	40	HDEB	
O=C(Cn1ccc(=O)[nH]c1=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1	19376255	QRKSDIMZHUQZDW-UHFFFAOYSA-N	402.454	1.956	30	40	HDEB	
CN(Cc1ccsc1)C(=O)CO/N=C(/N)c1cccc(CN2CCOCC2)c1	58175721	UBQCWZRUCDJKTP-UHFFFAOYSA-N	402.520	1.876	30	40	HDEB	
Cc1cc(=O)n2c(n1)SC[C@H]2CC(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1	1888879621	LQXFYECTHRPBBG-IXDOHACOSA-N	422.514	1.450	30	40	HDEB	
Cc1nc(-c2cccc(NC(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)c2)cs1	7737715	LIRJYXVMZADQDF-UHFFFAOYSA-N	407.455	1.899	30	40	HDEB	
CCOC(=O)COc1cc(Br)c(/C=N/NC(=N)N[N+](=O)[O-])cc1OC	408730128	NRCDGIRLMRIHBR-OMCISZLKSA-N	418.204	1.039	30	40	HDEB	
C#CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1OC	4739962	NNGGVDBACPOKDI-GOSISDBHSA-N	401.444	1.738	30	40	HDEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2	9348822	XBSVLTZTWNHXAY-NSHDSACASA-N	401.444	1.995	30	40	HDEB	
COC(=O)c1sccc1S(=O)(=O)NCC#CCN1CCc2ccccc2C1	77197685	RUZCFSIPZMQDSG-UHFFFAOYSA-N	404.513	1.875	30	40	HDEB	
CC(=O)/N=C1/N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C\c2ccco2)N1C	8665046	LNTKHUDHTPXILC-WPGPWWLKSA-N	405.366	1.983	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(OCC)cc3)NC(=O)N2)CC1	67287220	CHEQFELIWZREFP-FQEVSTJZSA-N	414.506	1.670	30	40	HDEB	
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2c1c(=O)n(C)c(=O)n2C	4936818	SEUYANFVRRLHLM-UHFFFAOYSA-N	413.503	1.967	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)c1	32842980	ANYOYBLOAVMQPM-KRWDZBQOSA-N	409.471	1.618	30	40	HDEB	
COC(=O)c1ccccc1NC(=O)C[C@@H]1NC(N/N=C/c2ccc(F)cc2)=NC1=O	71284219	RZFDMGDTIRKEIZ-RSFOSLOZSA-N	411.393	1.419	30	40	HDEB	
COC(=O)c1ccsc1N1CC[C@@H](N(C)CCCc2n[nH]c(N)c2C#N)C1=O	89346077	BTMSYGKFPHNWEQ-CQSZACIVSA-N	402.480	1.382	30	40	HDEB	
Cn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	10274013	WWPUQPRTEYLELQ-SSDVNMTOSA-N	420.429	1.339	30	40	HDEB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)cc1	14084690	LKNBCZFZEHLIGE-YXBWYFRISA-N	405.476	1.237	30	40	HDEB	
COc1cc(/C=N/n2c(C)nnc2S)cc(Br)c1OCC(=O)O	408877797	YOVWQBQRSHZPKM-PJQLUOCWSA-N	401.242	1.992	30	40	HDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(C)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213	3624813	ORBWXJYKYKQBOZ-ISKFKSNPSA-N	421.449	1.683	30	40	HDEB	
COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1	6287527	YOWZUGMEPPIJBF-UHFFFAOYSA-N	401.444	1.840	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	101309507	XDTGBRSBDMCCIP-YMGJWICHSA-N	418.443	1.821	30	40	HDEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1	8741881	SGRCJBYYKKNWPS-OAHLLOKOSA-N	423.454	1.968	30	40	HDEB	
CN(C)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	105349801	MNDLUCWEZFUGBC-HRZXJQLMSA-N	409.533	1.533	30	40	HDEB	
C=CCNC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccccc4OC)n3)CO[C@H]12	8299924	MBERMFJXRXLJMZ-RNIPGJKVSA-N	411.462	1.584	30	40	HDEB	biogenic,in-vitro
CC1(C)Cc2c(sc(NC(=O)C(=O)NCCCN3CCOCC3)c2C#N)CO1	20573378	MPZATOOLBADPCZ-UHFFFAOYSA-N	406.508	1.248	30	40	HDEB	
CN(C)S(=O)(=O)c1ccc(N2CC(=O)N(C3CCCCC3)C2=O)c(OCC#N)c1	95116755	FHRLXXAOSLNODR-UHFFFAOYSA-N	420.491	1.941	30	40	HDEB	
COCCn1cnc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2Cc1ccccc1	6381584	BVCQTEKTEMPKTQ-UHFFFAOYSA-N	415.453	1.974	30	40	HDEB	
Cc1ccc2nc([C@H](C#N)C(=O)c3nc(S(C)(=O)=O)ncc3Cl)[nH]c(=O)c2c1	3186751	FBJDUFUQYYUJQB-SNVBAGLBSA-N	417.834	1.569	30	40	HDEB	
CN(CCC#N)C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	5560375	VLWFOZKYMXKIMN-UHFFFAOYSA-N	402.929	1.903	30	40	HDEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1	8972399	XUFWMEODXAXOIJ-KRWDZBQOSA-N	415.398	1.653	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9293517	JJCBBYLBKQSFNG-VVWDJWGFSA-N	424.500	1.746	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	11999281	SBUZTPLJWLNWOQ-HRZXJQLMSA-N	410.517	1.471	30	40	HDEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1OCC	13895579	OWCPRYODJLBMFH-YRNVUSSQSA-N	412.183	1.882	30	40	HDEB	
COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)ccc1O	102869466	MYOTUVTUPDOBMG-GROYHEBESA-N	403.387	1.424	30	40	HDEB	
N#Cc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	5602360	ZOXXXTPDTAAJQK-UHFFFAOYSA-N	407.473	1.380	30	40	HDEB	
CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1)C(=O)OCc1ccccc1C#N	10799406	PRSGKHVPBUAZOK-GOSISDBHSA-N	400.456	1.835	30	40	HDEB	
Cc1nc(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1CCCC2	20624014	MVOGMEVQQAQTJE-MRXNPFEDSA-N	411.506	1.084	30	40	HDEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(C(=O)OCC)cc4)c(C)cn23)n(C)c1=O	4250694	IGGJCUFWNQCKGE-UHFFFAOYSA-N	407.430	1.810	30	40	HDEB	
N#Cc1ccc(COC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	9353334	RKXDOSCWLALALT-UHFFFAOYSA-N	404.404	1.659	30	40	HDEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	9448397	JHNDVJPXASKRQW-PDXPXHEVSA-N	414.306	1.964	30	40	HDEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC1	30533068	KBUSWLPSTPSQOM-UHFFFAOYSA-N	424.373	1.225	30	40	HDEB	
COCCn1cnc2c(N3C[C@@H]4CN(C(=O)c5ccc(C#N)cc5)C[C@H]4C3)ncnc21	1888922112	HTEWHINMPUXZON-QZTJIDSGSA-N	417.473	1.553	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	5377040	ZWXWUBFLSCXHKZ-YHCMSDNUSA-N	400.453	1.682	30	40	HDEB	
Cc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCN(C)CC2)cc1	22582704	BFJFAXRZARKPFJ-NRFANRHFSA-N	405.502	1.910	30	40	HDEB	
C=C1C(=O)O[C@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)/C(=C/CO)CO)[C@H]12	1076448005	XYPJAWWDSQFSQA-IRERUEKFSA-N	420.458	1.525	30	40	HDEB	biogenic
NC(=O)c1ccccc1NC(=O)C(=O)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	1631441	PABIZHZGHAGZJJ-OAHLLOKOSA-N	424.329	1.163	30	40	HDEB	
Cc1cc(N2CCOCC2)c([P+](C)(N2CCOCC2)N2CCOCC2)cc1C	5330551	XKTCNLOCUPOGPY-UHFFFAOYSA-N	408.503	1.907	30	40	HDEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN([C@@H]3CCC[C@H](C)[C@H]3C)CN2)cc1	19332679	XQHQCJWXMUFBMZ-PMUMKWKESA-N	407.540	1.924	30	40	HDEB	
O=CC(Br)(Br)P(=O)(N1CCOCC1)N1CCOCC1	2565456	OOLPKFRMFIFTIC-UHFFFAOYSA-N	420.038	1.486	30	40	HDEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O	4249500	HUUBFDRBTNWABB-CYBMUJFWSA-N	411.462	1.888	30	40	HDEB	
C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)CC1	4316512	QMSMVIPQFGCMBI-UHFFFAOYSA-N	408.506	1.396	30	40	HDEB	
COCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	5156070	XZBNMDSAKGVPDO-LGUFXXKBSA-N	414.425	1.612	30	40	HDEB	
C=CCn1c(O)c([C@H]2c3ccccc3Oc3nc(O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	9356208	MKXDXZABKLPPMM-CYBMUJFWSA-N	422.397	1.162	30	40	HDEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/C[C@@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1	13140146	SRHJFGSMJYYTLA-SMDDNHRTSA-N	408.436	1.699	30	40	HDEB	
CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2cc(OC)ccc2OC)[nH]c1=O	20018847	AQRJATZOZGDWFU-UHFFFAOYSA-N	403.439	1.650	30	40	HDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@H](CO)Cc2ccc(F)cc2)cc1	72311515	JOBUEDCEBQPMEE-MRXNPFEDSA-N	404.463	1.318	30	40	HDEB	
COc1ccccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	100937682	NGLWBPGZSCMPHT-ADOJXBPXSA-N	412.489	1.552	30	40	HDEB	
COc1ccc(CC(=O)Nc2sccc2C#N)cc1S(=O)(=O)N1CCOCC1	9172482	JQCNKCBKJYLRQR-UHFFFAOYSA-N	421.500	1.830	30	40	HDEB	
COc1cc(C(=O)NN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc(OC)c1OC	9561967	QWUOOJNOZOPGQM-UHFFFAOYSA-N	423.429	1.446	30	40	HDEB	
CN(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	36386201	ZBAXRTLGHHOAJA-UHFFFAOYSA-N	404.536	1.244	30	40	HDEB	
C=CCN1CCN(c2ncc(S(=O)(=O)c3cc(Cl)ccc3OC)c(N)n2)CC1	71771992	BCEXUDFSJYTXDY-UHFFFAOYSA-N	423.926	1.862	30	40	HDEB	
Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2ccc([N+](=O)[O-])cc2)c(O)c2ccccc21	100353808	FLWFQLBLGJVKNI-UHFFFAOYSA-N	406.358	1.454	30	40	HDEB	
C=CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C1=O	409128020	DMURAVGBMMWRTJ-BJMVGYQFSA-N	415.143	1.984	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	5307500	YXXXZIUCEFYEBK-XURMGJQESA-N	402.881	1.806	30	40	HDEB	
COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1	8036667	OXJSBIKBKNTFOZ-OLPJKOOYSA-N	401.463	1.811	30	40	HDEB	
C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	36384060	IYTTZZBHYOUFHY-GOSISDBHSA-N	418.563	1.865	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315343	SXFLGAJDTFDFCV-OFGXNVERSA-N	414.480	1.330	30	40	HDEB	
O=[N+]([O-])c1ccc([C@@H](O)/C(=N\NO)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1	104291373	HEKPENGJPYRCBN-JPVKTXQWSA-N	400.307	1.568	30	40	HDEB	
Cn1ccnc1Cn1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1	225871440	NIYKCHXJCZNPBY-UHFFFAOYSA-N	405.462	1.779	30	40	HDEB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccccc2C#N)cc1	3339082	SONVMHLGKJPRJA-AWEZNQCLSA-N	401.444	1.715	30	40	HDEB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)[C@@H](C#N)c2nc(C)cs2)c1	23104553	GHMWQMGIEPQUNX-CQSZACIVSA-N	408.505	1.520	30	40	HDEB	
C=C(C)Cn1c(N2CCN(CCCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	4316485	IIIZXVWGXPTFDD-UHFFFAOYSA-N	422.533	1.754	30	40	HDEB	
O=C1NCCN1c1ccc(/C(O)=N/S(=O)(=O)Cc2ccccc2[N+](=O)[O-])cc1	79109689	MLNUYPREYHANFG-UHFFFAOYSA-N	404.404	1.959	30	40	HDEB	
CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)Cc3ccc(F)cc3)CC2)C(=O)C1	100698146	YBXQDMXOWVSQGJ-UHFFFAOYSA-N	415.509	1.944	30	40	HDEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CC(=O)N1CCS/C1=N\CCc1ccccc1	102865957	RCKSFFQLHFBSNY-QEMWVYCESA-N	409.511	1.968	30	40	HDEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)O	409407639	NGBLXMGRCDYPHT-MWDDYTRKSA-N	400.387	1.308	30	40	HDEB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	19337206	KEVYWVINQMQAHC-LJQANCHMSA-N	406.467	1.584	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@@H](c3cccc(OC)c3)NC(=O)N2)CC1	67287837	CXOUQENMCOFYID-LJQANCHMSA-N	400.479	1.280	30	40	HDEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccccc2[N+](=O)[O-])C1=O	100507726	NSFWCAATOXHLEP-XMHGGMMESA-N	413.375	1.761	30	40	HDEB	
CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1	225452935	ICJJPTZLMALYBH-HMEZTOBNSA-N	412.438	1.862	30	40	HDEB	biogenic,in-vitro
Cc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1	6286168	FULHPMPNDHSXQJ-UHFFFAOYSA-N	415.471	1.905	30	40	HDEB	
C/C(=N/NC(=N)N)c1ccc(NC(=O)Nc2ccc(/C(C)=N\NC(=N)N)cc2)cc1	8649453	HCAQGQIHBFVVIX-ZDZOGZAPSA-N	408.470	1.745	30	40	HDEB	
COC(=O)C(C(=O)CSc1nnnn1C[C@@H]1CCCO1)=C1Nc2ccccc2N1	14676522	JTZNRKYUEQISSI-NSHDSACASA-N	416.463	1.436	30	40	HDEB	
N=C1O[C@H](c2ccc(Cl)cc2Cl)C(=N\NC(N)=S)/C1=N/NC(N)=S	25584866	FZYQYILGHUVFCT-GHMNAVBBSA-N	404.308	1.420	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)[C@@H]1CCCO1	5204424	HZMYNJNOVVCOKQ-QCJWXSQRSA-N	410.473	1.196	30	40	HDEB	
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)N1CCCS	8737882	JEBMRUPFUNFZPZ-KDOFPFPSSA-N	404.448	1.504	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	12642014	IMPKGEDPKCNLJL-WVTLLZAPSA-N	415.534	1.687	30	40	HDEB	
CN(C)CCCNC(=S)N/N=C1/C2CN3CCN(C2)CC1(Cc1ccccc1)C3	22873796	NLIACMGLWULRGV-GFMRDNFCSA-N	414.623	1.248	30	40	HDEB	
C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC	575426099	MNRMODQFXGNOFN-QGZVFWFLSA-N	416.521	1.408	30	40	HDEB	
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)CC1	4316513	ZNGIVOXOVWWMBR-UHFFFAOYSA-N	422.533	1.787	30	40	HDEB	
N#Cc1ccsc1NC(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	8401822	NAWFDKHPINDIPI-KRWDZBQOSA-N	412.471	1.685	30	40	HDEB	
Cc1nc(N2CCN(C(=O)C(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1CCCC2	20624011	MVOGMEVQQAQTJE-INIZCTEOSA-N	411.506	1.084	30	40	HDEB	
CCCCCCCCN1C(=O)/C(=C(\C)N[C@@H]2CCS(=O)(=O)C2)C(=O)NC1=S	102865014	OUCUXFBPRKMBOI-SXWSKBOKSA-N	415.581	1.641	30	40	HDEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1	29890359	DSFLOTNWHJKLIW-UHFFFAOYSA-N	400.416	1.990	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306023	FRHIXSCNKRWPKW-TXXBVZAJSA-N	400.453	1.682	30	40	HDEB	
C=CCn1c(SCCN)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	8428541	ZPEUJCTYVBRMST-UHFFFAOYSA-N	409.537	1.203	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634108	DVZCMOXMQFGCBM-ZSPRGJAKSA-N	418.880	1.043	30	40	HDEB	
CCCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)cc1F	95944068	OVUQEMPYRQXXLE-OAHLLOKOSA-N	405.473	1.281	30	40	HDEB	
N#CCc1ccc(OCC(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)cc1	96005792	YXOBWRQOFYNSRQ-LJQANCHMSA-N	405.520	1.984	30	40	HDEB	
C=CCn1c(SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)nc2ccccc2c1=O	8282302	VYSZZYXOHVRRGT-GOSISDBHSA-N	407.517	1.368	30	40	HDEB	
O=S(=O)(N=C1NCN(C[C@H]2CCCO2)CN1)c1ccc(Br)cc1	22607982	TYHZCDKHHFUGBN-GFCCVEGCSA-N	403.302	1.083	30	40	HDEB	
N#Cc1c(-c2ccco2)c2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	5956128	RXCLXNSXZYZMNY-IJCBKZNRSA-N	418.471	1.200	30	40	HDEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	35824110	WMIJSAGZOZZEFK-FFTROKDMSA-N	404.375	1.565	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9450383	NPYNBYHBAPTNEN-ZSPRGJAKSA-N	418.880	1.043	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)n(Cc2ccco2)c1C	9477871	GGIYSOQBSRXWOB-HNNXBMFYSA-N	404.492	1.675	30	40	HDEB	
C=CCN1C(=O)C(c2ccc(S(N)(=O)=O)cc2)=C(c2ccc(F)cc2)S1(=O)=O	96190997	JQDZAAWOKVHJFA-UHFFFAOYSA-N	422.459	1.699	30	40	HDEB	
C=CC/N=C(/SCC(=O)O)N1CCN(/C(=N\CC=C)SCC(=O)O)CC1	5725741	DWUJQQUZVUVTGH-YTEMWHBBSA-N	400.526	1.324	30	40	HDEB	
CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1OCCN1CCN(C)CC1	202761398	CAVHHQBPKRKLBE-UHFFFAOYSA-N	419.331	1.184	30	40	HDEB	
Cc1nc(Nc2nc(C(=O)Nn3cnnc3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585293006	BRLCGMSYJDGBBA-CYBMUJFWSA-N	424.494	1.664	30	40	HDEB	
CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)Nc1sccc1C#N	13148276	LSSBXHFSRMJFLL-HNNXBMFYSA-N	419.484	1.488	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCc3ccccc3[C@@H]2C(=O)OC)c1	95404779	BFSAUEXAAZUKCX-LJQANCHMSA-N	412.467	1.511	30	40	HDEB	
Cc1nnc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c(C#N)c1C	24053091	JCIWAVJAUYQORH-UHFFFAOYSA-N	402.436	1.384	30	40	HDEB	
O=C(C[C@@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccc(C(=O)O)cc1	71284596	ZQBSQAAWIXAVEC-LKKXKRCMSA-N	413.821	1.845	30	40	HDEB	
C/N=C(\NC)S[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O	100074311	FOFJNAKKMSFVBN-SNVBAGLBSA-N	403.245	1.862	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OCC)c2)C(=O)NC1=S	408901735	BKHNQAIOTRJYHR-UKTHLTGXSA-N	404.444	1.450	30	40	HDEB	
N#Cc1cnc(NC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)c(Cl)c1	583623213	XUBWZMVNDNHJJJ-ZDUSSCGKSA-N	400.870	1.950	30	40	HDEB	
COC(=O)[C@@]1(CC(=O)C(c2ccccc2)c2ccccc2)NC(=S)NC(=O)[C@H]1C#N	5567199	CNVBNMXZQUMWIL-ZHRRBRCNSA-N	421.478	1.834	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	13733668	CYWGDLKKYIRDOG-GOSISDBHSA-N	411.462	1.332	30	40	HDEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)N(CC)CC(=O)NC(C)C)nc1C	29893692	RADXRSLPMWFGBK-UHFFFAOYSA-N	406.508	1.904	30	40	HDEB	
CCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1	48566975	INQHOSAVHJNSAD-HXUWFJFHSA-N	418.563	1.654	30	40	HDEB	
CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)[C@@H]1CCS(=O)(=O)C1	8692041	AHASJIZTACJIMC-OAHLLOKOSA-N	424.478	1.826	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(F)c(F)c3)NC(=O)N2)CC1	67286130	VURQFHYWKPVEOH-IBGZPJMESA-N	420.460	1.940	30	40	HDEB	
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CCC3)cc(C(=O)OC)c1	2355294	CLLOJAODIBFIQA-ZDUSSCGKSA-N	400.387	1.342	30	40	HDEB	
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)CC1	4316506	NRWZDOUNMJWHAL-UHFFFAOYSA-N	408.506	1.478	30	40	HDEB	
N#Cc1ccsc1NC(=O)CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	8401814	NAWFDKHPINDIPI-QGZVFWFLSA-N	412.471	1.685	30	40	HDEB	
Cn1c(=O)n(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2ccccc21	12785019	YCMSKCOQLIOCIN-UHFFFAOYSA-N	411.487	1.176	30	40	HDEB	
C=CCOC(=O)c1sc(NC=C2C(=O)NC(=S)NC2=O)c(C(=O)OCC)c1C	17297268	NUJMUHFFADDBSA-UHFFFAOYSA-N	423.472	1.403	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	36619648	LENHWHUZTOUBSE-GOSISDBHSA-N	411.414	1.755	30	40	HDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	102750127	CZEAPCSDMKNVFX-YDJIHCHBSA-N	424.501	1.791	30	40	HDEB	
N#Cc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCCCCC4)cn3c2=O)c1	49408037	WHLAMPCNHHAOKO-UHFFFAOYSA-N	411.487	1.981	30	40	HDEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@]12C#N	100223834	ZAOBHYPQBJKYOM-FKBYEOEOSA-N	413.437	1.822	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1	8986141	UTCNBNMNLXGZIX-UHFFFAOYSA-N	421.482	1.891	30	40	HDEB	
COc1ccc(NC(=O)C[C@@H](CN2CCN(c3ncccc3C#N)CC2)C(=O)O)cc1	71283586	KBRVFLIAWFIZKS-KRWDZBQOSA-N	423.473	1.813	30	40	HDEB	
Cc1ccc(/N=C(/Cc2nc3c(=O)n(C)c(=O)n(C)c3[nH]c2=O)c2ccccc2)cc1	1616032878	XOPURZWNKCTZIS-ULJHMMPZSA-N	415.453	1.992	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	5377717	NPMISSOGPDLTON-BFESSNOMSA-N	400.453	1.682	30	40	HDEB	
C=CCn1c(SC[C@@H](O)COc2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	32751174	HAHQLIKBTIMDJT-CABCVRRESA-N	409.533	1.898	30	40	HDEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317277	NPYNBYHBAPTNEN-CGDQWCRFSA-N	418.880	1.043	30	40	HDEB	
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	4248567	CWCKUXRPDMCXIF-WUUFJKRQSA-N	409.442	1.985	30	40	HDEB	
C=CCN1C(=O)[C@@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21	100157137	IINZGVRPGZAYQZ-ZHNFZGJGSA-N	401.466	1.860	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5304560	SBUZTPLJWLNWOQ-CRHDHISDSA-N	410.517	1.471	30	40	HDEB	
Cc1ccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	5390590	LEAQTUSPOBBPEO-FXDIGPMBSA-N	410.517	1.847	30	40	HDEB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1	12591775	JHFJJJNVAJATON-UHFFFAOYSA-N	409.449	1.036	30	40	HDEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1	20461530	LUQAWHKARJFDHW-GOSISDBHSA-N	415.471	1.768	30	40	HDEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)OC)c(I)c1	35175547	NZQVSYUMKSRLDZ-FRKPEAEDSA-N	421.260	1.661	30	40	HDEB	
CC1CCN(S(=O)(=O)c2ccc3nn(Cc4cccc(C#N)c4)c(=O)n3c2)CC1	49407978	VLIQLJOXPGVETI-UHFFFAOYSA-N	411.487	1.837	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H](COCC(=O)O)O[C@H]3OC(C)(C)O[C@@H]32)cc1	5022907	IERCNWDNGAQFED-HNKHHVNMSA-N	402.421	1.047	30	40	HDEB	
CN(C)S(=O)(=O)c1cccc(N/C(S)=N\N=C\c2ccc(O)c(O)c2O)c1	13638213	RWYUEZZUMCZNTB-RQZCQDPDSA-N	410.477	1.786	30	40	HDEB	
C=CCS(=O)(=O)N1CCC[C@H](c2cc3nc4c(c(O)n3n2)CN(C(C)C)CC4)C1	19448099	CKZJCYVWOMOFRB-HNNXBMFYSA-N	419.551	1.897	30	40	HDEB	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	95933427	WXURHACBFYSXBI-YIKJZSLRSA-N	410.457	1.844	30	40	HDEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)[C@H]4CC(=O)N(c5ccccc5)C4)C[C@H]3C2)nc1	1888890801	KARIDQVLWVAWDH-GBESFXJTSA-N	401.470	1.901	30	40	HDEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCC(=O)O	2099757	ZCAXTHGRXDCTHG-MDWZMJQESA-N	404.444	1.534	30	40	HDEB	
COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)ccc1O	102895174	APCSXNCAMNJRKN-GROYHEBESA-N	419.455	1.893	30	40	HDEB	
CCc1nnc(N/N=C/c2cc(Br)cc(Br)c2OC)n1N	408719960	HYSXXOMQQZIVIY-OMCISZLKSA-N	418.093	2.534	30	40	HDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	4291663	DDFYWVDNCSECRR-OAHLLOKOSA-N	412.402	1.553	30	40	HDEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2NC(N/N=C\c3ccccc3)=NC2=O)cc1	61721528	VEFOPZKGHCPGSF-RIWZNOJBSA-N	407.430	1.670	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	9510681	KOPHUUDIYQRMQH-XTJHUYNNSA-N	419.322	1.697	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)C3CC3)CC2)n(C[C@H]2CCCO2)c1C	35307779	CVUHRQASQRUYMI-GOSISDBHSA-N	413.522	1.648	30	40	HDEB	
COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	100937511	PRWSMYRCUIFQAY-WTIFFKHKSA-N	412.489	1.552	30	40	HDEB	
COc1cccc(CN2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5323305	OGQINTPIGCDVSF-NERIXLHVSA-N	412.489	1.157	30	40	HDEB	
Cc1nn(CC(=O)NC(=O)Nc2ccc(Br)cc2)c(=O)c(C#N)c1C	13021828	DDPMEMBVRGKFST-UHFFFAOYSA-N	404.224	1.843	30	40	HDEB	
C[C@]1(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)CCS(=O)(=O)C1	32942196	IMQHHTPDDNVSGW-IBGZPJMESA-N	418.475	1.716	30	40	HDEB	
CCOCCC/N=C(/NCCc1nnc2n1CCC2)NCc1ccc(OC)cc1	72301896	IGKMTVTUSVGJHA-UHFFFAOYSA-N	400.527	1.937	30	40	HDEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c1C	102532191	HFIYSYXYQLMIOY-PQMNFKMDSA-N	415.446	1.994	30	40	HDEB	
CCn1c(SCC(=O)N(CCC#N)CCC#N)nc2cc(S(N)(=O)=O)ccc21	23223613	OSKQSDFDIGUQFL-UHFFFAOYSA-N	420.520	1.452	30	40	HDEB	
COCCn1cnc2c(N3CCN(c4nc5c(cc4C#N)CCC5)CC3)ncnc21	1888910393	XRVYHQALNJJJPE-UHFFFAOYSA-N	404.478	1.555	30	40	HDEB	
C=CCOc1ccccc1CN(C(=O)CN1CCNC(=O)C1)c1ccc2c(c1)OCO2	58169412	MHTLFIBYEILEKK-UHFFFAOYSA-N	423.469	1.945	30	40	HDEB	
CCOC(=O)C1=C(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)NC(=O)N[C@@H]1C	9112536	MZMAXFDWQDTOGD-LLVKDONJSA-N	412.402	1.926	30	40	HDEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2cccc([N+](=O)[O-])c2)C1=O	18286493	DSAGRJAZFZSSCV-XMHGGMMESA-N	413.375	1.761	30	40	HDEB	
CC(C)(C)c1nnc(/N=C(\O)CN2CCN(S(=O)(=O)N3CCCC3)CC2)s1	19715465	VIVGCCCTRWRSSU-UHFFFAOYSA-N	416.573	1.382	30	40	HDEB	
C=CCN(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100568400	JLKRPUMTZXRVQU-XCBYOTJYSA-N	407.470	1.004	30	40	HDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12	3420365	XHQAVMOIVQXKSH-APPDUMDISA-N	409.489	1.876	30	40	HDEB	
CCc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)n1N	408720407	NVZYXLXNFZIMOM-PJQLUOCWSA-N	404.066	2.231	30	40	HDEB	
C=CCSc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4963193	GJRZGVYHBUAOHV-CYFJXOGMSA-N	402.270	1.083	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	5490198	ZPDDKTAKLGEGJV-ZSPRGJAKSA-N	402.881	1.806	30	40	HDEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H]3CCS(=O)(=O)C3)c(=O)oc2c1	9134808	WKBLNJCXVOINRR-CQSZACIVSA-N	405.472	1.902	30	40	HDEB	
Cc1cc(C)cc(-n2nnn([C@@H]3C/C(=N/NC(N)=S)[C@H]4OC[C@@H]3O4)c2=S)c1	8892202	FFLINNROFJNWBV-MAPHAFDNSA-N	405.509	1.291	30	40	HDEB	
CCc1ccc(C2=C(C)C(=O)[C@]3(O2)C(=O)N[C@](OC)(C(=O)c2ccccc2)[C@@H]3O)o1	14851575	PXIIDWGMSCTXAQ-FCEUIQTBSA-N	411.410	1.627	30	40	HDEB	biogenic
C=CCN1C(=O)N=C(O)/C(=C2\C[C@@H](c3ccc(OC)c(OC)c3)N(C(C)=O)N2)C1=O	17028715	HVBBUFILXKLVGJ-ZSRMJVKVSA-N	414.418	1.861	30	40	HDEB	
CS(=O)(=O)OC[C@@H]1CO[C@@](Cn2ccnn2)(c2ccc(Cl)cc2Cl)O1	4350009	OUZQOCFQMIHQSR-SMDDNHRTSA-N	408.263	1.830	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	6659839	ZXMDQAFMTFVMSB-CRHDHISDSA-N	408.501	1.670	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894457	SBUZTPLJWLNWOQ-DOEIWPLQSA-N	410.517	1.471	30	40	HDEB	
CC(=O)OC[C@@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@]2(C)[C@]12CO2	100006674	PNKLMTPXERFKEN-XFAGCEPUSA-N	424.490	1.122	30	40	HDEB	in-vitro
Cc1ccc(C)c(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312917	SFQRIJHTGIFSRZ-NIQMNWOISA-N	412.489	1.006	30	40	HDEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCC(=O)OC	408910466	KLFFLUREHYCRLW-MDWZMJQESA-N	404.444	1.232	30	40	HDEB	
C#CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	2225165	QBIXTHUKSSZDJA-JOCHJYFZSA-N	410.426	1.505	30	40	HDEB	
C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C	10386072	NEVQJKSHKRDADI-CQSZACIVSA-N	416.503	1.840	30	40	HDEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101307785	JHNDVJPXASKRQW-LWPKIGSASA-N	414.306	1.964	30	40	HDEB	
C=CCn1c(S)nc(=O)c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1O	1321413	GAIAWCIKELXUFQ-CQSZACIVSA-N	403.460	1.738	30	40	HDEB	biogenic
N#Cc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1	14245742	WWNHRGMVXPPXOT-UHFFFAOYSA-N	409.471	1.351	30	40	HDEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=S)NCCN1CCOCC1	20786423	AUQOEVLGVKVFQN-FYJGNVAPSA-N	406.943	1.964	30	40	HDEB	
COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)N2)cc1OC	71281901	DGOSJIYOJODRRQ-XHADFYDMSA-N	413.409	1.650	30	40	HDEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301479	TWZKDOXSDLSSDK-SMXHQDLGSA-N	411.549	1.781	30	40	HDEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@H](C(=C)C(=O)O)[C@H](O)[C@H]1C(=C)CO	252463554	CBLZOHGNZALBTH-UAMQGXQYSA-N	422.474	1.786	30	40	HDEB	biogenic,in-vitro
Cc1nc2c(c(N3C[C@@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)n1)CCC2	1888906257	ZZQGTARVROBDMJ-IAGOWNOFSA-N	409.515	1.902	30	40	HDEB	
C=CCNC(=O)NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1	12562384	PAQNTQSIELBMHG-UHFFFAOYSA-N	412.537	1.750	30	40	HDEB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	13163624	RTPPFJMSBLDZOY-SFHVURJKSA-N	422.430	1.001	30	40	HDEB	
C[C@]12C[C@H](C3=CC(=O)OC3)C[C@]1(O)C[C@@H]1CC[C@]3(O)C[C@H](O)CC[C@]3(C=O)[C@H]1C2	34933717	IQNBKMSBJXGCDH-IUXZPBDDSA-N	404.503	1.898	30	40	HDEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cnn(-c2ccccc2)n1	35380263	WUNYSGAFOMYSIN-UHFFFAOYSA-N	410.459	1.990	30	40	HDEB	
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N3CCOCC3)cc2OC(C)C)C1=O	13693064	NZKTWFIEJCLZOP-UHFFFAOYSA-N	423.491	1.449	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	96458310	GZVCXLPGRKDZGE-XTJHUYNNSA-N	419.322	1.697	30	40	HDEB	
CN(C)CCCC(=O)N1CCOC[C@@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	306135000	OEGVTVXPEAFMNA-GHTZIAJQSA-N	401.511	1.484	30	40	HDEB	
CCOC(=O)/C(=N/[C@@H]1CCS(=O)(=O)C1)NNc1ccc(Br)cc1	3180505	KLTLOWHDEDDDAB-GFCCVEGCSA-N	404.286	1.514	30	40	HDEB	
NS(=O)(=O)c1ccc(NC(=S)N/C=C2\C(=O)Oc3ccccc3C2=O)cc1	17221872	CBRHWWORGKTSGK-LCYFTJDESA-N	403.441	1.306	30	40	HDEB	
O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)NC[C@@H]1CCCO1	19855769	HODDSEFWZFKALX-ZFJBLLOBSA-N	417.487	1.673	30	40	HDEB	
CCCn1c(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc2c(C)nn(C)c2c1=O	28557043	SHAHTDITAWNMHU-UHFFFAOYSA-N	419.489	1.683	30	40	HDEB	
N[C@@H](CC/C(O)=N/[C@@H](CS/C(Cl)=C\Cl)/C(O)=N/CC(=O)O)C(=O)O	30728756	IXARYIJEQUJTIZ-KWRIXSAHSA-N	402.256	1.554	30	40	HDEB	in-man,metabolite
COc1ccc(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)N(C)C	42248546	MTRPJBMTLMTEMQ-UHFFFAOYSA-N	416.452	1.778	30	40	HDEB	
C=C(C)CN1CCN(C[C@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)O)CC1	71280104	YRVJCRWZQCCHBO-INIZCTEOSA-N	403.479	1.681	30	40	HDEB	
CC(C)(C)OC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	103686014	JUMSBOKRGDETHL-CQSZACIVSA-N	420.418	1.620	30	40	HDEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	254483897	UXZCDTDGPVVXFM-INGNUXNJSA-N	420.502	1.323	30	40	HDEB	
N#Cc1cccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)NCc4ccccc4)[C@H]32)c1	8254758	SSKQLJOSPMSUGJ-WAPOTWQKSA-N	422.510	1.048	30	40	HDEB	biogenic,in-vitro
C[C@@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C1CC1	34879017	OGHBDVNIZADCJA-SFHVURJKSA-N	410.927	1.455	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(OC)c3)NC(=O)N2)CC1	67287133	WAQPLRVTRGYYJR-HXUWFJFHSA-N	414.506	1.670	30	40	HDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCC1	100430755	XANIKYZLQSODCB-BANDYGIESA-N	413.518	1.441	30	40	HDEB	
COc1cc(OC)c(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310210	UIVMBJFYABENGT-ZJBIVCKJSA-N	404.897	1.979	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)C(=O)NC1=S	408902865	MMZAKAKVMCFBSS-RMKNXTFCSA-N	414.224	1.810	30	40	HDEB	
C=C[C@]1(C)CC(=O)[C@]2(O)[C@@](C)(O1)[C@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@]12C	4544736	OHCQJHSOBUTRHG-ZZPYMECQSA-N	410.507	1.520	30	40	HDEB	
CO[C@H]1OC[C@@H](N)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4887660	SXHOGQAHZPCOBU-RMJJICAUSA-N	421.471	1.625	30	40	HDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1	26068382	DRKBLCZBFBXJBU-UHFFFAOYSA-N	402.472	1.588	30	40	HDEB	
Cc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314618	DDMGFABUZHKHOD-MQINBFPNSA-N	414.480	1.990	30	40	HDEB	
CN1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1	4974034	CFSBCGUERXGBSU-UHFFFAOYSA-N	417.512	1.565	30	40	HDEB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C#N)cnn2-c2nc(C)cc(C)n2)cc1	10382149	XVNHYYMPBAZLNS-UHFFFAOYSA-N	411.447	1.910	30	40	HDEB	
C#CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21	2444140	CUVXFSQGLNDRBT-QHCPKHFHSA-N	406.438	1.921	30	40	HDEB	
COc1cc(/C=C2\NC(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)ccc1O	16958328	BYBRECSTMAPGQU-RRSUZHDMSA-N	406.350	1.979	30	40	HDEB	
C[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	8488761	ZARAXMQQYGOQGM-ITBPYLDQSA-N	411.366	2.000	30	40	HDEB	biogenic
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1	12562963	IYXLCCMTMAFCPM-UHFFFAOYSA-N	409.449	1.036	30	40	HDEB	
C=CCN1C(=O)N=C(O)/C(=C2\C[C@H](c3ccc(OC)c(OC)c3)N(C(C)=O)N2)C1=O	17028717	HVBBUFILXKLVGJ-CPZHOGDASA-N	414.418	1.861	30	40	HDEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNCCO)cc1	19923270	NWULDYQFOOGARG-LJQANCHMSA-N	424.453	1.633	30	40	HDEB	
C=CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1	69382884	ATLAILRMQBLXOC-UHFFFAOYSA-N	422.533	1.375	30	40	HDEB	
Cc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310664	VCJZMHGFNOJMDH-AUVQNDJMSA-N	412.489	1.006	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)[C@@H]1CCCO1	9447535	DSVUHVPGLNEDBD-ZZVUXLFSSA-N	424.500	1.238	30	40	HDEB	
C=CCN1CCC[C@@]2(CC1)CN(C(=O)CN1C(=O)CNC1=O)Cc1ccccc1O2	12365591	LYFJMOURDODFIG-JOCHJYFZSA-N	412.490	1.370	30	40	HDEB	
N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc1	54359332	UUIMVMJNNLPRHY-UHFFFAOYSA-N	400.460	1.625	30	40	HDEB	
CC(C)(C)OC(=O)N1CCN(C(=O)CCn2cnc3ccccc3c2=O)[C@H](C#N)C1	79019109	ALVBCUGGUGKJFI-OAHLLOKOSA-N	411.462	1.758	30	40	HDEB	
COC(=O)[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409346437	NZDRBALKRJMVAW-LLVKDONJSA-N	412.358	1.833	30	40	HDEB	
C=CCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	5834556	OGIZREGXDVXURA-CYBMUJFWSA-N	407.517	1.320	30	40	HDEB	
C=CCn1c(N2CCN(S(C)(=O)=O)CC2)nc2sc3c(c2c1=O)CCCC3	12321752	PFMMJKGWZRIUJU-UHFFFAOYSA-N	408.549	1.604	30	40	HDEB	
N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)N(Cc4ccccn4)C3)CC2)cc1	12545465	PAVLZGNWIHAUAJ-HXUWFJFHSA-N	403.486	1.646	30	40	HDEB	
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	6202679	YWQOKOBRSAAKTG-YQUGOWONSA-N	408.447	1.696	30	40	HDEB	
C=CCN1C(=O)NC(=O)/C(=C(/CC)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	20292621	ZKXCXXYTMOLFKN-XMGGNUPJSA-N	424.457	1.770	30	40	HDEB	
CC(C)(C)OC(=O)N1CCN(C(=O)CCn2cnc3ccccc3c2=O)[C@@H](C#N)C1	79019111	ALVBCUGGUGKJFI-HNNXBMFYSA-N	411.462	1.758	30	40	HDEB	
CN(CC(=O)N1CCN(CC2CCCC2)C(=O)C1)S(=O)(=O)c1ccc(C#N)cc1	89335424	YKURFHOPIKVPTI-UHFFFAOYSA-N	418.519	1.040	30	40	HDEB	
C=CCN1C(=O)NC(=O)/C(=C(\C)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	20324513	PCIUQNHZBASMES-BQGMYUGNSA-N	410.430	1.380	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)Nc3cc(C(C)(C)C)sc3C#N)cnc21	95466287	RKOVPVDJEKZZML-UHFFFAOYSA-N	419.488	1.653	30	40	HDEB	
Cc1oc(NC(=O)[C@H](C)N2CCC(N[C@H]3CCS(=O)(=O)C3)CC2)c(C#N)c1C	95962958	LDFQLHHTUPUWNV-BBRMVZONSA-N	408.524	1.336	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)[C@@H]1CCCO1	5325452	ATHUUOXJPZQFNT-NNYKHSJKSA-N	402.444	1.745	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	5487984	KQNZITBDPAUWAA-VVWDJWGFSA-N	410.517	1.581	30	40	HDEB	
C=CCn1c(SCc2cc(=O)n3ccccc3n2)nnc1[C@@H]1CCS(=O)(=O)C1	24509085	GHMSIJSFAPLQEK-CYBMUJFWSA-N	417.516	1.666	30	40	HDEB	
COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)Nc3c(F)cccc3F)N2)cc1	71288234	NSUTWADOAUJWHE-WPZNHYQYSA-N	401.373	1.780	30	40	HDEB	
COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)ccc1O	102895175	APCSXNCAMNJRKN-HVESIFNPSA-N	419.455	1.893	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	5516042	FRHIXSCNKRWPKW-VLCBPTRESA-N	400.453	1.682	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	6560015	VWPWCESJRUJXKM-SFHVURJKSA-N	413.455	1.231	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccccn2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102888675	KRMDUSCDYZUIKU-HVESIFNPSA-N	413.386	1.420	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315345	SXFLGAJDTFDFCV-JOUJLLDFSA-N	414.480	1.330	30	40	HDEB	
Cc1nn(CC(=O)NC2(C#N)CCCC2)c(C)c1S(=O)(=O)N(C)Cc1ccco1	14164456	MOEQBKZGHMJZNO-UHFFFAOYSA-N	419.507	1.866	30	40	HDEB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1C#N	7477036	UTQGZCKFGOYAHS-AWEZNQCLSA-N	401.444	1.797	30	40	HDEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)COc2cccc(Br)c2)c1	12904359	KTRMAZQXBMRFCI-AWEZNQCLSA-N	407.220	1.709	30	40	HDEB	
CN(CCc1ccccn1)S(=O)(=O)CCN/C=C1/C(=O)Oc2ccccc2C1=O	1547201049	RXDHYDVQEHXWHK-SAPNQHFASA-N	415.471	1.161	30	40	HDEB	
C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)CC1	4316534	FNPGCQGPWHTNOF-UHFFFAOYSA-N	414.897	1.433	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	5270641	QSBDSJZPUKEHMQ-KQDATDAWSA-N	404.897	1.596	30	40	HDEB	
CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2cc(S(N)(=O)=O)ccc21	6977049	OKZDNYOPEGTKLW-KRWDZBQOSA-N	409.537	1.850	30	40	HDEB	
Cc1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	9580948	ZDMBMAQWDXCZAD-IKZORZIJSA-N	412.489	1.006	30	40	HDEB	
C=C(C)CN(CC)C(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O	12581896	KMHMDGUFPQQFJV-UHFFFAOYSA-N	409.490	1.853	30	40	HDEB	
C#CCOC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22805078	DLNFAJHHGORMDU-LJQANCHMSA-N	421.497	1.064	30	40	HDEB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	23436987	ZBQJQMJXZAZVIT-UZUQRXQVSA-N	423.517	1.703	30	40	HDEB	
O=C(NCC#CCN1CCOCC1)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1	90590643	WAPSAAHBYAKQGL-OAHLLOKOSA-N	420.307	1.254	30	40	HDEB	
COC(=O)[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409403745	BDLGQMRTRMKSJY-PVIIJVKYSA-N	413.386	1.676	30	40	HDEB	
CN(C)CCC/N=C1/C=C(Cl)C(=[S@](=O)(O)N2CCCCC2)C=C1C(=O)O	585174733	SYWVQMZLDSIZEE-CYVLTUHYSA-N	403.932	1.857	30	40	HDEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)N2C[C@@H](C)O[C@H](C)C2)c(OC)c1	7735147	SGDGTFZNGVVNGZ-WADAQOFFSA-N	408.524	1.528	30	40	HDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C	9283890	ACZTYDXLUQTGDN-UHFFFAOYSA-N	407.408	1.844	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)c1	12916694	CNCDBWJPUPKJAV-HNNXBMFYSA-N	409.471	1.670	30	40	HDEB	
N#Cc1c2n(c(=O)n(C[C@H](O)COc3ccc(-c4ccccc4)cc3)c1=O)CCC2	22835300	WAPOIHVCICDHJD-SFHVURJKSA-N	403.438	1.935	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C\c3ccccn3)n2Cc2ccc(F)cc2)n(C)c1=O	5358498	QJHFLAXNHCHTIB-KSEXSDGBSA-N	407.409	1.462	30	40	HDEB	
CCc1n[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)n1	11715152	LVXWIBJUPYUAFJ-UHFFFAOYSA-N	408.509	1.569	30	40	HDEB	
Cc1nc2c(c(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@@H]4C3)n1)CCC2	1888906258	ZZQGTARVROBDMJ-IRXDYDNUSA-N	409.515	1.902	30	40	HDEB	
CCOc1cc(/C=N/NC(=S)NC(C)C)cc(Br)c1OCC(N)=O	8921893	QJLRDNSWNZBMKO-CNHKJKLMSA-N	417.329	1.918	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	9235867	XDTGBRSBDMCCIP-NDALVIQVSA-N	418.443	1.821	30	40	HDEB	
C=CCNC(=O)/C(C#N)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1CC=C	96400393	YOQLCTQXPIZKHC-JPKKTZJGSA-N	417.437	1.502	30	40	HDEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(N)=O	409347109	MAKYQNSJKUYGFF-UHFFFAOYSA-N	422.441	1.976	30	40	HDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(N(C)C)cc1	4193788	AKPYJSDHLCSJHM-KRWDZBQOSA-N	410.474	1.711	30	40	HDEB	
COC(=O)CN1C(=O)/C(=N/Nc2nnc3c(n2)[nH]c2ccccc23)c2ccccc21	4536245	WATTXWJWVSGFDH-JJIBRWJFSA-N	401.386	1.842	30	40	HDEB	
COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	6510026	VIELRSBLVSFNQQ-UHFFFAOYSA-N	415.471	1.722	30	40	HDEB	
N#Cc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1	9097020	HRWOZGBPJPETFA-DEDYPNTBSA-N	415.431	1.933	30	40	HDEB	
O=S(=O)(N=C1NCN(Cc2ccccc2Cl)CN1)c1cccc2nsnc12	40387449	KGQBVRBKCAIKQA-UHFFFAOYSA-N	422.923	1.999	30	40	HDEB	
N#Cc1c(-c2ccco2)c2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	5956129	RXCLXNSXZYZMNY-AIHBUXEESA-N	418.471	1.200	30	40	HDEB	
C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C	10386070	NBWGSAIBCIVQGI-ZDUSSCGKSA-N	402.476	1.450	30	40	HDEB	
CCCCN/C(O)=N/S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	40116150	FPJDWMNKDPQLKC-UHFFFAOYSA-N	403.526	1.854	30	40	HDEB	
CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@]12C#N	103027887	QDYKSIOHXQHAOR-NEWSRXKRSA-N	400.435	1.927	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	6658945	MXPIHTOQQXTDFM-BVTOWSSGSA-N	404.897	1.596	30	40	HDEB	
C=CCSc1ncnc2c1c(Br)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4963195	GJRZGVYHBUAOHV-ZMZKGCHWSA-N	402.270	1.083	30	40	HDEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(Br)cc2)c1	25963864	XSDFOXVLSFYJEK-UHFFFAOYSA-N	418.247	1.928	30	40	HDEB	
C[C@@]1(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)CCS(=O)(=O)C1	32942195	IMQHHTPDDNVSGW-LJQANCHMSA-N	418.475	1.716	30	40	HDEB	
COC(=O)COc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409408486	QXAIBIGKQOLUAX-DSIZOQBWSA-N	414.414	1.397	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)[C@@H]1CCCO1	9488328	HYTFZAUPYQAMQU-WSQOEDGESA-N	412.508	1.644	30	40	HDEB	
NC(=S)N/N=C1/C[C@@H](n2nnn(-c3ccc(Cl)cc3)c2=S)[C@@H]2CO[C@H]1O2	12374772	JNFLYALPOZPRFZ-MTGUXUDYSA-N	411.900	1.327	30	40	HDEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1	12421014	ZYMPCXIEPMUUCZ-UHFFFAOYSA-N	419.507	1.598	30	40	HDEB	
Cc1oc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c(C#N)c1C	36056153	NNNMFKZHCRJLSO-UHFFFAOYSA-N	408.505	1.775	30	40	HDEB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC#N	59139566	WATJZYQZQBCLCA-UHFFFAOYSA-N	424.276	1.959	30	40	HDEB	
CC/N=C(\O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1	9507615	KQAPHJYMSNKNMG-UHFFFAOYSA-N	412.493	1.826	30	40	HDEB	
N#CCCN1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(F)ccc23)CC1	36360710	QENPIGMCCUZDRA-LJQANCHMSA-N	402.426	1.912	30	40	HDEB	
COC(=O)c1ccccc1NC(=O)C[C@H]1NC(N/N=C/c2ccc(F)cc2)=NC1=O	71284218	RZFDMGDTIRKEIZ-CNPYVQQSSA-N	411.393	1.419	30	40	HDEB	
COc1cc(O)c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1Cl	6453570	MTNHLBUSQJDTPL-VXLYETTFSA-N	409.851	1.832	30	40	HDEB	
CNC(=O)/C(C#N)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	13777388	SRPXZIQTQHMBHT-BZQOWOKFSA-N	406.423	1.056	30	40	HDEB	
Cc1cc(C)nc(N/C(=N\C(=S)NC2CCCC2)NCCN2CCOCC2)n1	16283534	POXHWPAQSGKWJD-UHFFFAOYSA-N	405.572	1.600	30	40	HDEB	
C=CCS(=O)(=O)N1CCC[C@@H](c2cc3nc4c(c(O)n3n2)CN(C(C)C)CC4)C1	19448097	CKZJCYVWOMOFRB-OAHLLOKOSA-N	419.551	1.897	30	40	HDEB	
N#Cc1c(N2CCN(C(=O)C(=O)N3CCCC3)CC2)nc(-c2ccco2)c2c1CCC2	20592319	KFONMYCAPFKWCX-UHFFFAOYSA-N	419.485	1.973	30	40	HDEB	
CC(C)CNC(=O)CN1CCN(C/C(O)=N/c2nnc(-c3ccccc3)o2)CC1	31559848	XPDURDPDMREXME-UHFFFAOYSA-N	400.483	1.714	30	40	HDEB	
C=CCSc1nnc(NC(=O)CCNS(=O)(=O)c2c(C)noc2C)s1	32768173	IXJRWTFSYNTSRF-UHFFFAOYSA-N	403.511	1.728	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	6658803	KSSVIMBTFJSSEH-ZGLRAZNNSA-N	409.489	1.214	30	40	HDEB	
N#CCCn1c(SCC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccccc21	9635231	FMJRZPXNCCPPNB-GFCCVEGCSA-N	421.504	1.055	30	40	HDEB	
COc1cc(C#N)ccc1OCC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	12894409	MVTGWPIEHZXURQ-HOTGVXAUSA-N	408.476	1.140	30	40	HDEB	
CCc1ccc(C2=C(C)C(=O)[C@]3(O2)C(=O)N[C@](OC)(C(=O)c2ccccc2)[C@H]3O)o1	14851581	PXIIDWGMSCTXAQ-NNWRFLSQSA-N	411.410	1.627	30	40	HDEB	biogenic
COC(=O)c1ccc(CCN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	79072697	BARVPAAULZKETB-UHFFFAOYSA-N	413.499	1.894	30	40	HDEB	
O=C1/C(=N/Nc2nnc3c(=O)[nH]c(O)nc3n2)c2ccccc2N1Cc1ccccc1	8871648	KYYCSBWCLLDBDP-ZVHZXABRSA-N	414.385	1.177	30	40	HDEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1-n1cnnn1	14242165	DPMBLJJBVIQASI-UHFFFAOYSA-N	411.447	1.385	30	40	HDEB	
C=C(C)COC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O	18333347	TVVGVQSNWWJYPU-UHFFFAOYSA-N	412.446	1.174	30	40	HDEB	
N#Cc1ccc(NC(=O)CCN2CCN(C(=O)CN3CCOCC3)CC2)cc1Cl	21433948	MUNTVBVUUBWYOW-UHFFFAOYSA-N	419.913	1.017	30	40	HDEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2CC1	408590467	OYQSCZQUCKHTNH-RWZZKNFCSA-N	410.430	1.963	30	40	HDEB	
COc1nc(N/N=C/c2ccc(OC)c(Br)c2)nc(N2CCOCC2)n1	15162333	FBMNUJWJMHEOFK-VCHYOVAHSA-N	423.271	1.934	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN2CCCN(CC(N)=O)CC2)n(Cc2ccccc2)c1C	79014726	BSVJUILDYXYPHZ-UHFFFAOYSA-N	422.533	1.456	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245230539	UFUJVDBLKWSXDI-TTYPXMTQSA-N	423.513	1.554	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	9488080	GZVCXLPGRKDZGE-NZQCTYEBSA-N	419.322	1.697	30	40	HDEB	
N#Cc1cc([N+](=O)[O-])cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1=O	12971607	HMNZEZQSDBYQNG-UHFFFAOYSA-N	401.404	1.306	30	40	HDEB	
COC(=O)[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409408158	PSTYNXDDURSPMW-KMNSEVKQSA-N	413.386	1.676	30	40	HDEB	
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@]12C#N	100215365	QDYKSIOHXQHAOR-QRQLOZEOSA-N	400.435	1.927	30	40	HDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c(C)n1	102737107	GFCKTMCLSDYAPA-LFVOPCPISA-N	423.473	1.242	30	40	HDEB	
CCOc1cc(/C=N/NC(=S)NC(C)C)ccc1OCC(=O)N1CCOCC1	8921889	ATCKTPRJXVVQJJ-UDWIEESQSA-N	408.524	1.529	30	40	HDEB	
C/C=C/C=C/C(O)=C1\C(=O)C(C)=C(O)[C@@]2(C)OC(=O)[C@@](C)(NC(=O)/C=C/C(=O)O)[C@@H]12	100063684	WVVJWXDENDJFEC-YXFPCCPDSA-N	417.414	1.793	30	40	HDEB	biogenic,in-vitro
Cn1ccnc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)c1=O	1889128457	YTGGIFDADFQBAW-UHFFFAOYSA-N	421.545	1.591	30	40	HDEB	
C=CCN1C(=O)NC(=O)/C(=C\Nc2ccc(C(=O)OCCN(CC)CC)cc2)C1=O	4184481	ONHXKMIDOKASSC-SAPNQHFASA-N	414.462	1.745	30	40	HDEB	
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)CN2C(=O)c3ccccc3C2=O)n1	10338904	KBDOQQZZXOAFIM-UHFFFAOYSA-N	401.386	1.386	30	40	HDEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	10339280	VVSYCLQKUAPQTG-BZNIZROVSA-N	411.414	1.804	30	40	HDEB	
C=CCc1ccc(OC[C@@H](O)Cn2nc(C(N)=O)c3ccccc3c2=O)c(OC)c1	25044010	LSIPSHWQAUFTMP-HNNXBMFYSA-N	409.442	1.672	30	40	HDEB	
NC(=O)CCn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc21	250531335	LHRSBOJCPXFDFM-OCNBGBCUSA-N	402.454	1.904	30	40	HDEB	
CCCCNC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(CCOC)c1	3304411	AUTBXUAURPIHNI-UHFFFAOYSA-N	411.458	1.892	30	40	HDEB	
C=C1C(=O)[C@@]23C[C@@H]1C[C@@H](O)[C@@H]2[C@]1(CCC[C@](C)(COC(C)=O)[C@H]1C=O)COC3=O	8653382	BUJZGALXYNSLEB-DDZIBDJCSA-N	404.459	1.610	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	101316363	MXPIHTOQQXTDFM-URAGBOGZSA-N	404.897	1.596	30	40	HDEB	
O=C1C(=O)N(CCO)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102881307	TWDUYHNZZWIGQQ-IBOXJLQUSA-N	413.342	1.917	30	40	HDEB	
N#C[C@H]1C(N)=NC(SCC(=O)Nc2nccs2)=C(C(N)=O)C12CCCCC2	3619011	NYLMDIWSFXZHGZ-JTQLQIEISA-N	404.521	1.973	30	40	HDEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	9448400	JHNDVJPXASKRQW-QPEQGOCJSA-N	414.306	1.964	30	40	HDEB	
C[C@]1(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1(Cl)Cl	23156301	WFOZTHPRLFDNHL-OAHLLOKOSA-N	402.303	1.975	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	100937435	NZDGXLZOCFCUAQ-UZXCTNKVSA-N	416.908	1.802	30	40	HDEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3nccn4nc(C)cc34)CC2)CC1	1889138922	MCXGYTAOVBCLAN-UHFFFAOYSA-N	410.522	1.191	30	40	HDEB	
C#CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1OC	4739963	NNGGVDBACPOKDI-SFHVURJKSA-N	401.444	1.738	30	40	HDEB	
C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1	12810906	WZMARSBXCUVSQC-CHWSQXEVSA-N	419.434	1.935	30	40	HDEB	
O=C(COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1)N1CCOCC1	409340797	AXFVTBKOEQLNMW-UHFFFAOYSA-N	408.414	1.222	30	40	HDEB	
N#Cc1c2n(c(=O)n(CC(=O)Nc3ccc(N4CCOCC4)cc3)c1=O)CCCCC2	9367737	XPSRIYUFCSGARX-UHFFFAOYSA-N	423.473	1.083	30	40	HDEB	
N#C[C@@H](C(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)c1nc2ccccc2[nH]1	35855323	PEBKMHYZJMZOFI-KRWDZBQOSA-N	423.498	1.746	30	40	HDEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)[C@@H]1CCCO1	101343220	AGQLBYKLDDMWLY-HOZHHDEQSA-N	424.500	1.191	30	40	HDEB	
C/C(O)=N/S(=O)(=O)c1ccc(N/N=C2/C(=O)NN(c3ccccc3)C2=O)cc1	21963690	UQGVRCJYKJISRE-CYVLTUHYSA-N	401.404	1.198	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634106	DVZCMOXMQFGCBM-GHBQHLJCSA-N	418.880	1.043	30	40	HDEB	
NS(=O)(=O)c1ccc(CC/N=C(\O)CN2CCN(c3ccccc3O)CC2)cc1	58123647	GENCRVSISOVUAD-UHFFFAOYSA-N	418.519	1.361	30	40	HDEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N	100644206	HGJRFQWNUYRVCA-KBMXLJTQSA-N	402.366	1.722	30	40	HDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(C)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213	3624809	ORBWXJYKYKQBOZ-UPVQGACJSA-N	421.449	1.683	30	40	HDEB	
CN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccncc2)no1	12530001	FRHFHFAYPUXYHT-RDJZCZTQSA-N	410.459	1.727	30	40	HDEB	biogenic,in-vitro
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1	24766530	SCIZJJSJMZAOCW-NSHDSACASA-N	422.850	1.455	30	40	HDEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNCCO)cc1	25180067	QRRPVBUVSQUPPJ-FQEVSTJZSA-N	409.486	1.913	30	40	HDEB	
C=CCn1c(SC[C@@H](O)COc2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	32751179	HAHQLIKBTIMDJT-GJZGRUSLSA-N	409.533	1.898	30	40	HDEB	
COc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)c(C)c1	206605502	VGVNMSXQYSFZPQ-UHFFFAOYSA-N	401.492	1.860	30	40	HDEB	
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409341675	FXWRXSGIIOLUBG-NSHDSACASA-N	412.358	1.833	30	40	HDEB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCCS/C2=N\c2ccccc2)n(C)c1=O	5827104	WEXOBVPMWGAVFC-UZYVYHOESA-N	412.475	1.087	30	40	HDEB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N	13727373	PYGZFCISMGVEKU-QPSGOUHRSA-N	408.443	1.041	30	40	HDEB	
C#CCn1/c(=N\C(=O)C2CCN(S(C)(=O)=O)CC2)sc2cc(OC)ccc21	13789659	FIQYYLBEIFFHET-VHEBQXMUSA-N	407.517	1.444	30	40	HDEB	
C=CCn1c(N)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	58061047	XQYMNBDSPXIQMS-UHFFFAOYSA-N	422.536	1.562	30	40	HDEB	
COc1ccc(/N=C2/S[C@H](C(=O)N3CCC(C(N)=O)CC3)CC(=O)N2C)cc1	83309684	RUVGBRGTXJOZDO-APFMSCDFSA-N	404.492	1.371	30	40	HDEB	
COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N	12421126	LHUWNSJSJRYVNX-UHFFFAOYSA-N	406.464	1.683	30	40	HDEB	
N=C1O[C@@H](c2ccc(Cl)cc2Cl)C(=N\NC(N)=S)/C1=N/NC(N)=S	25584872	FZYQYILGHUVFCT-VVRHJJANSA-N	404.308	1.420	30	40	HDEB	
CC(=O)c1cccc(S(=O)(=O)/N=C(\O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)c1	40145339	WHQKNSAFUZTNEK-KRWDZBQOSA-N	414.443	1.655	30	40	HDEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)ccc1O	102883782	SDSQVMOJDYZDBZ-WOOAAIBNSA-N	410.426	1.959	30	40	HDEB	
Cc1cc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)nc(N2CCOCC2)n1	1889138758	BCHQHOLXVSRSDU-UHFFFAOYSA-N	421.505	1.288	30	40	HDEB	
Cc1ccc2nc([C@@H](C#N)C(=O)c3nc(S(C)(=O)=O)ncc3Cl)[nH]c(=O)c2c1	3186750	FBJDUFUQYYUJQB-JTQLQIEISA-N	417.834	1.569	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5304542	SBUZTPLJWLNWOQ-BKBLDBCESA-N	410.517	1.471	30	40	HDEB	
CN(C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	15894458	MNDLUCWEZFUGBC-OKBFYLISSA-N	409.533	1.533	30	40	HDEB	
C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CO[C@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2OC3=O	103999223	MWJMINDXYBAFMN-TURUDNTOSA-N	404.459	1.766	30	40	HDEB	
Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1	14245031	NPVNGOPDCYGFMI-CQSZACIVSA-N	417.491	1.497	30	40	HDEB	
NC(=S)N/N=C1\C[C@H](n2nnn(-c3cccc(Cl)c3)c2=S)[C@H]2CO[C@H]1O2	105260978	CVYJFYQUCKADBU-XTVDJYLGSA-N	411.900	1.327	30	40	HDEB	
Cc1ccc(Cn2c(=O)c3c(nc(N/N=C/c4ccccn4)n3C)n(C)c2=O)cc1	5026663	ZXEDOGBSULNOQG-FSJBWODESA-N	403.446	1.631	30	40	HDEB	
C#CCN1C(=O)[C@]2(CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2ccccc21	524732549	OVWXTBAPYVOKMC-JOCHJYFZSA-N	424.424	1.455	30	40	HDEB	
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1=S	1647134	OOIZQMMAUYMGCV-BIVLZKPYSA-N	408.863	1.382	30	40	HDEB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(CC#N)cc2)c1	5320150	XLABFCZQYNRHCZ-UHFFFAOYSA-N	402.476	1.584	30	40	HDEB	
CCOCCn1c(N/N=C/c2ccc(OCC)cc2)nc2c1c(=O)n(C)c(=O)n2C	12559279	ZMBTYLUUWYIIJM-FYJGNVAPSA-N	414.466	1.315	30	40	HDEB	
C=CCN1CCC[C@@]2(CC1)CN(C(=O)Cn1ccc(=O)[nH]c1=O)Cc1ccccc1O2	72394467	RWXSOZNWYHBFCB-HSZRJFAPSA-N	424.501	1.369	30	40	HDEB	
CCn1cnc2c(N3C[C@@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)ncnc21	1888930555	GIABGDVHEPQVDP-HZPDHXFCSA-N	423.502	1.475	30	40	HDEB	
NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccccc1)N2Cc1cccs1	8295840	UMDAHPJYDRFKHO-PALKCZMBSA-N	403.529	1.949	30	40	HDEB	biogenic,in-vitro
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1	102597223	PMDPENFTUGMOIM-HVESIFNPSA-N	415.398	1.497	30	40	HDEB	
CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1	8753014	FLVMZMFVOZBFRA-NRFANRHFSA-N	405.414	1.922	30	40	HDEB	
C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1	12808161	RBCJJNWJGGRRJP-STQMWFEESA-N	419.434	1.935	30	40	HDEB	
CCOc1ccccc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	16741099	ZWCZMPDYAMGKEZ-ADOJXBPXSA-N	412.489	1.552	30	40	HDEB	
Cn1cc(C(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)c(C(F)F)n1	585108992	LPXRYRHMNLUVMK-YJYMSZOUSA-N	403.389	1.792	30	40	HDEB	
N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1	7060732	YPPAIEIWLYAGCH-UHFFFAOYSA-N	400.416	1.613	30	40	HDEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n1	9466490	CHBKMDLNYVWRDR-NSHDSACASA-N	423.428	1.797	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1	13733362	WSOGCAFBOFCWMT-SFHVURJKSA-N	411.462	1.332	30	40	HDEB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)Nc2sc3c(c2C#N)CCC3)n(C)c1=O	14230586	FYNMEJVZPNVYTN-UHFFFAOYSA-N	418.866	1.148	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@H](c2cccnc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102886120	GUDFBNINGRTIND-GROYHEBESA-N	413.386	1.420	30	40	HDEB	
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@]12C#N	100215369	QDYKSIOHXQHAOR-UHOSZYNNSA-N	400.435	1.927	30	40	HDEB	
COc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1	6218913	AIMFDCRALJPGFI-UHFFFAOYSA-N	401.444	1.840	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	9450387	NPYNBYHBAPTNEN-GHBQHLJCSA-N	418.880	1.043	30	40	HDEB	
Cc1nn(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(=O)c2ccccc12	12909659	YNGYMWRMFKUXLO-UHFFFAOYSA-N	423.498	1.541	30	40	HDEB	
N#Cc1oc2ccccc2c1NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	13149801	VYFSYGJBVMYGCN-CHWSQXEVSA-N	409.398	1.961	30	40	HDEB	
COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)nn1	408538266	ZSHKBCCYWUTJAE-LLVKDONJSA-N	418.207	1.849	30	40	HDEB	
N#Cc1c2n(c(=O)n(CC(=O)Nc3ccc(N4CCCCCC4)cc3)c1=O)CCC2	7018886	VTYHMQSFXNBYFB-UHFFFAOYSA-N	407.474	1.847	30	40	HDEB	
CC(C)(C)c1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)on1	9385029	QVQNMVMGFVFZID-UHFFFAOYSA-N	420.447	1.304	30	40	HDEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(O)c(OC)c1	239274998	BBCOINOLRRIEDE-WEMPKCCASA-N	418.442	1.899	30	40	HDEB	
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1/C(=N\NO)[C@H](O)c1ccc([N+](=O)[O-])cc1	8653582	HEKPENGJPYRCBN-DQPIFXJKSA-N	400.307	1.156	30	40	HDEB	
Cc1c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cnn1-c1ccc(O)nn1	13012637	GJBXQQAPDKMHRY-UHFFFAOYSA-N	403.446	1.506	30	40	HDEB	
Clc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	4737505	PFPZQRYYXHNDCD-DEDYPNTBSA-N	403.874	1.644	30	40	HDEB	
COC(=O)c1cn(Cc2cccc(C#N)c2)nc1S(=O)(=O)N1CCSCC1	49402210	UPDAGNYUPRYTBI-UHFFFAOYSA-N	406.489	1.327	30	40	HDEB	
CCCCCCCCN1C(=O)/C(=C\N[C@@H]2CCS(=O)(=O)C2)C(=O)NC1=S	103009914	RGORHSJZXKKFEB-KECPUOCWSA-N	401.554	1.251	30	40	HDEB	
C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CO[C@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@H]2OC3=O	103999214	MWJMINDXYBAFMN-UAAGDCLVSA-N	404.459	1.766	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)[C@H]1CCCO1	105347992	DSVUHVPGLNEDBD-DVOIAKLCSA-N	424.500	1.238	30	40	HDEB	
N#Cc1cnn2c(O)cc(CSc3nnc(-c4ccco4)n3CCC(N)=O)nc12	40114334	JCSXKAWKPLVGNM-UHFFFAOYSA-N	410.419	1.326	30	40	HDEB	
CCOC(=O)/C(C(C)=O)=C1\OC(=O)c2cc3c(cc21)C(=O)[C@@H](C(=O)OCC)C3=O	49582842	KIMYOBNWXMINQE-CPZHOGDASA-N	400.339	1.279	30	40	HDEB	
C=CCNC(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O	219662934	DEBXNBXUPRKSRF-UHFFFAOYSA-N	413.455	1.776	30	40	HDEB	
Cc1cc(C)n(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)c(=O)c1C#N	408599043	DAMHYYMCSINSMP-UHFFFAOYSA-N	410.390	1.074	30	40	HDEB	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	3872620	OHCQJHSOBUTRHG-XCBCLGBQSA-N	410.507	1.520	30	40	HDEB	
CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccccc2)O1	4758383	NSRFNWDSWTXTBA-GVRJEKJASA-N	400.449	1.788	30	40	HDEB	
CO/N=[N+](\[O-])CC(=O)N1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1	100219021	YIZURMZXIUWNTO-UZYVYHOESA-N	410.374	1.410	30	40	HDEB	
CN(C1=NS(=O)(=O)c2ccccc21)[C@@H]1CCN(c2nc3c(cc2C#N)COCC3)C1	2298070621	ABLJDFVNCZOMLT-MRXNPFEDSA-N	423.498	1.686	30	40	HDEB	
CN1CCN(C(=O)[C@H]2CCc3ccccc3N2S(=O)(=O)c2cccc(C#N)c2)CC1	36396957	HXIAVTKCHWIVBZ-OAQYLSRUSA-N	424.526	1.842	30	40	HDEB	
N#Cc1cccc(C(=O)N2CC3(C2)[C@H](COCc2ccccn2)CCS3(=O)=O)c1	306132922	LWKHVIZQZMPKMU-SFHVURJKSA-N	411.483	1.799	30	40	HDEB	
CCOC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409364418	XULPKFVWEFQYPK-UHFFFAOYSA-N	412.358	1.834	30	40	HDEB	
C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	3395588	VRXLHTLRRJZZGF-UHFFFAOYSA-N	400.884	1.974	30	40	HDEB	
C=CCN1/C(=N/C(=O)Cc2ccc(OC)c(OC)c2)S[C@H]2CS(=O)(=O)C[C@H]21	5266368	HFLKWFOKJKCMQY-ZWDLLYHKSA-N	410.517	1.529	30	40	HDEB	
Cc1ccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	5390591	LEAQTUSPOBBPEO-PSEQUABUSA-N	410.517	1.847	30	40	HDEB	
COc1cc(C=Nn2nnnc2N)cc(I)c1OC(C)C	5644285	LUJRXPGIFDLGSO-UHFFFAOYSA-N	402.196	1.538	30	40	HDEB	
C=CCNC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(OC)cc4)n3)CO[C@H]12	8297306	YPGPGKDEEJVWMQ-INDMIFKZSA-N	411.462	1.584	30	40	HDEB	biogenic,in-vitro
C/C(=N/NC(=N)N)c1cccc(NC(=S)Nc2cccc(/C(C)=N\NC(=N)N)c2)c1	17005537	IEIFWPDVLLMQFL-ZDZOGZAPSA-N	424.538	1.910	30	40	HDEB	
Cn1ccnc1[C@](CC#N)(OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(F)(F)F	24978994	CKCLFEYGALWQNE-PRXAMGSTSA-N	410.352	1.586	30	40	HDEB	
NS(=O)(=O)c1ccc(/N=C\C(Cl)=C/Nc2ccc(S(N)(=O)=O)cc2)cc1	104318614	SAYWXISTOHVFED-IDLAPGKCSA-N	414.896	1.876	30	40	HDEB	
C[C@@H]1C[C@@]2(O)[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	118923395	JIXAKIBJVLZNKU-ADPRPWFZSA-N	410.482	1.091	30	40	HDEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NCC(C)C)nnc12	3524704	HMPNZSRILNMLFQ-UHFFFAOYSA-N	414.491	1.804	30	40	HDEB	
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)N(C)CCC#N)CC2)c(C)c1C	14018954	RBJMYIZWPYBHHD-UHFFFAOYSA-N	420.579	1.907	30	40	HDEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	14240009	GVPLRRAHYCASPW-SJORKVTESA-N	422.551	1.603	30	40	HDEB	
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccc(OC)c(OC)c3)CN2)cc1	40387128	ZOZUCZMWOPNSIC-UHFFFAOYSA-N	420.491	1.367	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	4428542	UMQURTAEYRUJOD-MHZKLEPWSA-N	420.502	1.467	30	40	HDEB	
COC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C1=NNc1ccc(C)cc1	5752365	JDSUBCRPFWGHHG-UHFFFAOYSA-N	416.386	1.062	30	40	HDEB	
C=CCNc1nc(C(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)cs1	5976492	XKUIWZBJUQLBSJ-ZDUSSCGKSA-N	415.537	1.570	30	40	HDEB	
CNC(=O)c1c(O)n(/N=C/c2ccc(F)cc2)n[n+]1CC(=O)c1ccc(Cl)cc1	33436125	LKCDVOBEDRADBA-AUEPDCJTSA-O	416.820	1.793	30	40	HDEB	
C#CCn1/c(=N/C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)sc2cc(CC)ccc21	101125560	LXYHBBIZKOBHKL-DNTCVELPSA-N	405.545	1.997	30	40	HDEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)c2ccccc2)cc1	5209168	AGXBFYMSCWRTTB-FZJZADEZSA-N	418.457	1.911	30	40	HDEB	
C/C(O)=N\c1cccc(/N=C(\O)CSc2nc3c(=O)n(C)c(=O)n(C)c3n2C)c1	10166192	ZCWDEZZETHRAAN-UHFFFAOYSA-N	416.463	1.959	30	40	HDEB	
C=CCNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O	56949941	YFIDJNYFFDAIMZ-UHFFFAOYSA-N	401.438	1.782	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101304008	BGFZWJUQGDMKOI-ZZJCVSNXSA-N	416.908	1.802	30	40	HDEB	
O=C(CCCCCCC(=O)C[N+]12CCC(CC1)[C@H](O)C2)C[N+]12CCC(CC1)[C@H](O)C2	1559960	IMLPTDBPLZWUKB-PWMMUWCNSA-N	422.610	1.668	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](COCC(=O)O)O[C@H]3OC(C)(C)O[C@@H]32)cc1	5022912	IERCNWDNGAQFED-BVUBDWEXSA-N	402.421	1.047	30	40	HDEB	
N#CCCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccc(Br)cc2)n1	3188083	GFQFQWMAJAZTCE-UHFFFAOYSA-N	414.219	1.976	30	40	HDEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O	5874965	KUBMWDCWAUQEMJ-UHFFFAOYSA-N	404.810	1.558	30	40	HDEB	
O=C(NC1=C(N[C@@H]2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1	25326362	XXPFGRVEANGYDQ-CQSZACIVSA-N	410.451	1.484	30	40	HDEB	
COc1ccccc1CN(C)C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O	58195032	LLGGOCXUGRWQNQ-QFIPXVFZSA-N	406.442	1.992	30	40	HDEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(O)cc1O	9138657	FKCFKTPXHKVTMU-WOJGMQOQSA-N	422.419	1.473	30	40	HDEB	
C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1	13016102	WNGDTNYYNUBNDH-QWHCGFSZSA-N	419.434	1.935	30	40	HDEB	
N#Cc1c(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)n[nH]c1N	40160372	KCCUODGXEAYSBF-HXUWFJFHSA-N	416.485	1.954	30	40	HDEB	
N#Cc1ccc(NC(=O)N2CCN3C(=O)OC4(CCN(C(=O)C5CC5)CC4)[C@H]3C2)cc1	1549160530	GIQYROIZOLUJPA-GOSISDBHSA-N	423.473	1.998	30	40	HDEB	
COc1ccc(/C=N/[C@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1	12174584	HACFRBFDVVSBHH-ABAOXHDYSA-N	413.710	1.766	30	40	HDEB	
COc1ccc(-n2c(=O)/c(=C/c3ccccn3)s/c2=C(/C#N)C(=O)NC2CC2)cc1	33504707	TZPMMDQSDLXSID-DZLVVZKSSA-N	418.478	1.084	30	40	HDEB	
N#Cc1cccnc1N1CCN(C[C@@H](CC(=O)Nc2cccc(O)c2)C(=O)O)CC1	71284739	FBYKDULKDBPDQC-MRXNPFEDSA-N	409.446	1.510	30	40	HDEB	
N#Cc1cccnc1N1C[C@H]2CN(c3ccc4nnc(C(F)(F)F)n4n3)C[C@@H]2C1	2086865281	CUGKRVDETQSOOT-CHWSQXEVSA-N	400.368	1.982	30	40	HDEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)oc2c1	9134809	WKBLNJCXVOINRR-AWEZNQCLSA-N	405.472	1.902	30	40	HDEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	17970637	PHTNDCKYKGJXFA-LJQANCHMSA-N	404.463	1.711	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	101315134	SSGRKRRQLQATCG-NMYYYKRWSA-N	420.871	1.945	30	40	HDEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)NC[C@H]3CCCO3)S2)cc1OC	6582700	KWOVBEPHQZEPFK-KRQYPMCISA-N	420.491	1.311	30	40	HDEB	
CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1	8753011	FLVMZMFVOZBFRA-OAQYLSRUSA-N	405.414	1.922	30	40	HDEB	
NS(=O)(=O)c1ccc(/N=C2\NC(=O)[C@@H](CC(=O)c3ccc(F)cc3)S2)cc1	12438380	XSMTYFMUFFLONG-OAHLLOKOSA-N	407.448	1.965	30	40	HDEB	
CCN(C(=O)[C@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1)[C@H]1CCS(=O)(=O)C1	14246403	IBXQYSWLHRVMBD-BBRMVZONSA-N	421.475	1.120	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@@H](O)COc2ccccc2F)CC1	23409545	YAABEDLUIBOIPL-QGZVFWFLSA-N	419.478	1.444	30	40	HDEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1	102697066	HZJACASCSXONKA-YDJIHCHBSA-N	423.469	1.844	30	40	HDEB	
C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1	575424438	AHGUKLAQMNPDBA-KRWDZBQOSA-N	416.521	1.408	30	40	HDEB	
Cc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314615	DDMGFABUZHKHOD-OFGXNVERSA-N	414.480	1.990	30	40	HDEB	
NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1	408800558	PPKYUFWLPFQACS-AIRTYWKNSA-N	417.487	1.759	30	40	HDEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(N)=O	409407660	VEGRUJQUJXJWOJ-VUKUWZNJSA-N	403.822	1.354	30	40	HDEB	
N#C[C@H](c1ccc(Br)cc1)N1CCN(C(=O)[C@@H]2CCNC(=O)C2)CC1	95453422	PBNZVJZVGOICED-GDBMZVCRSA-N	405.296	1.684	30	40	HDEB	
C=CCOC(=O)c1sc(NC(=O)CN(C)[C@H](C)C(N)=O)c(C(=O)OCC)c1C	95459818	UGYUGSVFWUYACO-LLVKDONJSA-N	411.480	1.320	30	40	HDEB	
Cc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314613	JZZVYCZPXDJGGC-USHDUVECSA-N	400.453	1.600	30	40	HDEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409341672	FXWRXSGIIOLUBG-LLVKDONJSA-N	412.358	1.833	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	5487965	KQNZITBDPAUWAA-FXDIGPMBSA-N	410.517	1.581	30	40	HDEB	
COc1ccc(NC(=O)COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(OC)c1	7673904	VEXODSNUDQGBCN-UHFFFAOYSA-N	413.430	1.995	30	40	HDEB	
NN/C(=N\S(=O)(=O)c1ccccc1)NNc1ncc(C(F)(F)F)cc1Cl	13397082	QQDNWHJDHXFAOQ-UHFFFAOYSA-N	408.793	1.879	30	40	HDEB	
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccc4c(c3)OCO4)CN2)cc1	40387134	MYNWCOXQJFFFGA-UHFFFAOYSA-N	404.448	1.079	30	40	HDEB	
COC(=O)[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409403746	BDLGQMRTRMKSJY-VCSATFKPSA-N	413.386	1.676	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	9580736	GZVCXLPGRKDZGE-UWLOGMJLSA-N	419.322	1.697	30	40	HDEB	
COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)c1	18080512	COLABTZCDBUMIO-LJQANCHMSA-N	404.463	1.711	30	40	HDEB	
Cc1cc(C)cc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309338	SXKLQZUXKGQUFP-WTIFFKHKSA-N	412.489	1.006	30	40	HDEB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O	3344597	VYMKZGGRWUPARP-UHFFFAOYSA-N	419.441	1.484	30	40	HDEB	
Cc1ccc(Cn2c(N/N=C/c3ccccc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1	4811660	CFDIKCMEBOZCBH-FSJBWODESA-N	418.457	1.942	30	40	HDEB	
CCc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2O)n1N	16162585	YCAIQAWGQPHNLS-SYZQJQIISA-N	420.065	1.937	30	40	HDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C	100430859	IMPKGEDPKCNLJL-GIFQPEHOSA-N	415.534	1.687	30	40	HDEB	
CCN(C(=O)COc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	7688542	SYMOPLLMLUPURI-UHFFFAOYSA-N	419.441	1.471	30	40	HDEB	
O=C1C=Cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2/C1=N/Nc1ccccc1	17145567	AISAHCWGHHGKRJ-FBMGVBCBSA-N	408.413	1.592	30	40	HDEB	
C=CCNC(=O)[C@H](C)OC(=O)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2	21620481	AXMHTFZFWXITQJ-VJEJGVHRSA-N	404.507	1.399	30	40	HDEB	
CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)ccc1=O	104308220	VPMVENCHXGSJMS-XLNRJJMWSA-N	417.491	1.718	30	40	HDEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC	408547986	BJVJCYHSHFSCOV-WUXMJOGZSA-N	423.219	1.535	30	40	HDEB	
C=C(C)CN(CC)C(=O)[C@H](C)N1CCN([C@@H](C)C(=O)N(CC)CC(=C)C)CC(O)C1	538782424	MLCMVXPSRWBSJX-PMACEKPBSA-N	422.614	1.591	30	40	HDEB	
CN(C)c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	4599463	SESIRTZMCUHHLG-RCCKNPSSSA-N	412.498	1.057	30	40	HDEB	
CCCCN(C(=O)COc1ccc(C#N)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	8724202	FGZMKLTXALMNIT-UHFFFAOYSA-N	413.478	1.859	30	40	HDEB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)N[C@](C)(C#N)C2CC2)c1	21698732	GKULMMDDNDVFEE-LJQANCHMSA-N	408.524	1.946	30	40	HDEB	
COc1ccc(CN2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318364	MOCAGCLXZQXHKP-WTIFFKHKSA-N	412.489	1.157	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3cccs3)CC2)cc1	12993439	WQMQUUOSUAOZFC-UHFFFAOYSA-N	404.517	1.878	30	40	HDEB	
CC(=O)c1ccc(N2CCN(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)CC2)c(F)c1	23078051	AYXPCZASLGZBNR-UHFFFAOYSA-N	411.437	1.422	30	40	HDEB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C#N)C(C)C)CC2)o1	72280426	AJZJWLBOTUFDJN-OAHLLOKOSA-N	412.464	1.948	30	40	HDEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101299939	QZLNAXJOASOEIE-RUIRWZRLSA-N	411.505	1.219	30	40	HDEB	
N#Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1Cl	102395114	HWTLFLXVEGZQHP-KBPBESRZSA-N	403.822	1.869	30	40	HDEB	
C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	118913291	WXURHACBFYSXBI-OQEXRHOISA-N	410.457	1.844	30	40	HDEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	222815915	QKIQRWGFHMXVDW-CYBMUJFWSA-N	401.916	1.251	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](OC(=O)c3ccccc3)OC[C@@H](O)[C@H]2O)cc1	4887313	JWCJKRUQCZVNRO-VXIBKDFQSA-N	408.428	1.004	30	40	HDEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(Br)c(C)c2)CC1	40018014	JUAVHDXBBWGNRK-UHFFFAOYSA-N	409.328	1.616	30	40	HDEB	
N#Cc1c(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)n[nH]c1N	40160371	KCCUODGXEAYSBF-FQEVSTJZSA-N	416.485	1.954	30	40	HDEB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	23437000	ZBQJQMJXZAZVIT-SBUREZEXSA-N	423.517	1.703	30	40	HDEB	
N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc12	19961481	FSXYFJHBFDZGJF-DLBZAZTESA-N	401.426	1.983	30	40	HDEB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N(CCC#N)c2ccc(F)cc2)n(C)c1=O	9125221	RZYOHNCFIWBWRW-UHFFFAOYSA-N	418.816	1.173	30	40	HDEB	
C#CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1	13512854	HFBPLSDKUXIVRW-UHFFFAOYSA-N	403.236	1.257	30	40	HDEB	
N#Cc1c(F)cccc1NCCNC(=O)c1nc(N2CCOCC2)ncc1Cl	48289480	DPQWUMKKUYCYKF-UHFFFAOYSA-N	404.833	1.819	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2CCOc1ccccc1	5356366	DHGCVWXCIRAQEW-LPYMAVHISA-N	405.418	1.343	30	40	HDEB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(CCC#N)CC1)cn2CCC(=O)O	36358284	GIGFKADCGLZWQI-FQEVSTJZSA-N	414.462	1.782	30	40	HDEB	
C=CCN(Cc1ccccc1F)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	59851690	UOSZJMXSTDMFNN-OAHLLOKOSA-N	407.467	1.506	30	40	HDEB	
N#C[C@H](c1ccc(Br)cc1)N1CCN(CCN2C(=O)CNC2=O)CC1	95454667	QNHRLYMCCHXHPD-OAHLLOKOSA-N	406.284	1.183	30	40	HDEB	
Cc1cc(C)cc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309341	SXKLQZUXKGQUFP-RUIRWZRLSA-N	412.489	1.006	30	40	HDEB	
CC(C)C[C@H](C(=O)N[C@@H](C(=O)OC1CCCC1)c1ccccc1)[C@@H](O)C(=O)NO	169294128	FWFGIHPGRQZWIW-RCCFBDPRSA-N	406.479	1.858	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	5377042	ZWXWUBFLSCXHKZ-VLCBPTRESA-N	400.453	1.682	30	40	HDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(N2CCCS2(=O)=O)cc1	12262096	YMPRUJJTMSODLA-UHFFFAOYSA-N	414.487	1.975	30	40	HDEB	
O=C(C[C@@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccc2c(c1)OCO2	72402050	RMNWRHNBLLTRRO-SLSPDHCBSA-N	413.821	1.875	30	40	HDEB	
O=C1C(=O)N(CCO)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102533094	YDNMMRXVQNNNHG-IBOXJLQUSA-N	413.342	1.917	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	118931957	UMQURTAEYRUJOD-MHZVTLSYSA-N	420.502	1.467	30	40	HDEB	
CC1(C)O[C@@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OS(=O)(=O)c3ccccc3)[C@H]2O1	4758379	NSRFNWDSWTXTBA-LJIZCISZSA-N	400.449	1.788	30	40	HDEB	
O=S(=O)(/N=C1/C=C2N(CCO)CCO[C@@]2(O)c2ccccc21)c1ccc(F)cc1	20060190	XBSIFSAFRVJCRF-XLIXHQMESA-N	418.446	1.371	30	40	HDEB	
C=CCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	22712045	JWVUKQRTSIJUMZ-UHFFFAOYSA-N	420.520	1.666	30	40	HDEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N(C)C	13733247	RVMDYYUEWXAPLL-UHFFFAOYSA-N	405.480	1.224	30	40	HDEB	
O=C(O)COc1ccccc1[C@H]1C2=C(Nc3[nH]c(=O)[nH]c(=O)c31)c1ccccc1C2=O	18201113	UEQCDDUJVGNLSI-HNNXBMFYSA-N	417.377	1.692	30	40	HDEB	
N#Cc1ccnc(N2CCN(CN3C(=O)C(=O)c4cc5c(cc43)OCCO5)CC2)c1	25528761	FNYBDBXHVGTAOH-UHFFFAOYSA-N	405.414	1.033	30	40	HDEB	
N#Cc1cccnc1N1C[C@H]2CN(c3ccc4nnc(C(F)(F)F)n4n3)C[C@H]2C1	2086865280	CUGKRVDETQSOOT-BETUJISGSA-N	400.368	1.982	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccccc2Cl)n(C)c1=O	4469712	FAHZCTMGMXSWEY-FOKLQQMPSA-N	423.864	1.976	30	40	HDEB	
CCOC(=O)N1CCN(C(=O)C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)CC1	6663183	YBIMZXXKJUGGBY-UHFFFAOYSA-N	420.491	1.710	30	40	HDEB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(C#N)c1	7640329	DIVCYABMHRYPNC-UHFFFAOYSA-N	401.444	1.840	30	40	HDEB	
CCCc1nc(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1CCC2	95346268	AQCTXDLNJSQCHA-KRWDZBQOSA-N	411.550	1.812	30	40	HDEB	
COc1cc([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc(OC)c1OC	100254712	ZFLODGGQURYOIA-TZMCWYRMSA-N	406.395	1.512	30	40	HDEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc([N+](=O)[O-])cc2)C1=O	100530605	AKKSTSKFCMTWIH-XMHGGMMESA-N	413.375	1.761	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)NC1=S	222719154	ANZQUALYFXGNJF-JLHYYAGUSA-N	402.432	1.244	30	40	HDEB	
C=CCN1/C(=N/C(=O)Cc2ccc(OC)c(OC)c2)S[C@H]2CS(=O)(=O)C[C@@H]21	5266377	HFLKWFOKJKCMQY-KXUCEINESA-N	410.517	1.529	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1	9360363	RQQIGWXTLBKERC-MRXNPFEDSA-N	402.359	1.775	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)n(C[C@H]2CCCO2)c1C	14128614	NLEYUGVOVFFDAB-HZPDHXFCSA-N	408.524	1.213	30	40	HDEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)NN=C1C	33342815	JJBPRKMYIBZIEL-CBSGOVTASA-N	414.512	1.069	30	40	HDEB	
O=S(=O)(N=C1NCN(CCc2ccccc2)CN1)c1cccc2nsnc12	40387466	KTXQSUVORGIUHN-UHFFFAOYSA-N	402.505	1.389	30	40	HDEB	
CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(C)C)c2ccccc21	100257794	QHZIXPZCOVCDNG-MNDPQUGUSA-N	403.420	1.638	30	40	HDEB	
COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1	8036677	OXJSBIKBKNTFOZ-GMUPNURLSA-N	401.463	1.811	30	40	HDEB	
Cc1ccnc2nc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)nn12	25164924	FFUACCMPQKYDNH-UHFFFAOYSA-N	419.424	1.574	30	40	HDEB	
COc1ccc(CCN/C(N)=N\S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	22625533	RRXPTGZHFCCIAI-UHFFFAOYSA-N	423.491	1.557	30	40	HDEB	
NC(=S)N/N=C1\C[C@H](n2nnn(-c3cccc(Cl)c3)c2=S)[C@@H]2CO[C@@H]1O2	101092289	CVYJFYQUCKADBU-JJJFEILQSA-N	411.900	1.327	30	40	HDEB	
Cc1cccc(C)c1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101309909	ZIASNKKGHPSWPV-SBJXPDJQSA-N	412.489	1.006	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	103929005	FGHHYGLRTWXEOP-WUBXXAIISA-N	420.458	1.762	30	40	HDEB	
CCOC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)c([Si](C)(C)C)c(Cl)c1=O	169811399	DXKPKFSZLQIXEH-UHFFFAOYSA-N	413.783	1.909	30	40	HDEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224834542	GMTUYLAHEQWIBY-UHFFFAOYSA-N	402.428	1.892	30	40	HDEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1	32721122	CIPSSWIQBSOCES-FQEVSTJZSA-N	412.465	1.693	30	40	HDEB	
N#Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)c1	44837136	YXTKAXNNOYOTHY-UHFFFAOYSA-N	421.367	1.825	30	40	HDEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O	9384994	RSGJDGCYCMORSW-OREJSRFESA-N	420.510	1.721	30	40	HDEB	
N#Cc1ccc(OC[C@H](O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1	32721084	SYAYMLZXKLHENJ-HXUWFJFHSA-N	412.465	1.693	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	101312286	KOPHUUDIYQRMQH-NZQCTYEBSA-N	419.322	1.697	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccc(O)c3)n2Cc2ccc(F)cc2)n(C)c1=O	8913886	OUOHZOLDXIOCFG-FOKLQQMPSA-N	422.420	1.773	30	40	HDEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O	9385000	RSGJDGCYCMORSW-PUCZYUMASA-N	420.510	1.721	30	40	HDEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@@H]1CCS(=O)(=O)C1	19585873	SBKLQJUBGQPABI-HXUWFJFHSA-N	420.494	1.926	30	40	HDEB	
Cc1oc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCCC1	40286908	FOQYDSYBVKMGRD-UHFFFAOYSA-N	405.480	1.651	30	40	HDEB	
CCOC(=O)c1sc(NN=C(C(=O)OC)C(=O)OC)c(C(=O)OCC)c1C	2680253	DKGIBQCLDPNXIM-UHFFFAOYSA-N	400.409	1.524	30	40	HDEB	
C=CCN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21	5830515	UZSKYOZQYNSWPF-SEYXRHQNSA-N	410.498	1.678	30	40	HDEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2ccc(O)c(OC)c2)n2nnnc2N1	10232431	RLMHWZKZTWCPKV-OAHLLOKOSA-N	413.415	1.774	30	40	HDEB	
C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1	12810900	WZMARSBXCUVSQC-STQMWFEESA-N	419.434	1.935	30	40	HDEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1	21916192	GHLGDBCWZGNBJN-UHFFFAOYSA-N	413.499	1.749	30	40	HDEB	
O=C1C(=O)N(CCO)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102533100	YDNMMRXVQNNNHG-UYTDBDHRSA-N	413.342	1.917	30	40	HDEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)c1	102712819	SATNHUMUZPPRDZ-NHFXJNLRSA-N	423.469	1.844	30	40	HDEB	
Cc1ccnc(OC[C@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc(C#N)c2)C3)n1	306139613	TVTHKMWAKJRZOG-QGZVFWFLSA-N	412.471	1.365	30	40	HDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1	12938524	GFYGWCYTHFDKOU-UHFFFAOYSA-N	410.459	1.985	30	40	HDEB	
C=CCN1C(=O)[C@H](CC(=O)OC)S/C1=N\c1ncn(CC(C)=O)c1C(=O)OCC	13517568	GWQUKQRMHJFNBS-HGCZGKCMSA-N	422.463	1.329	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101249259	JJCBBYLBKQSFNG-PSEQUABUSA-N	424.500	1.746	30	40	HDEB	
N#Cc1cc2c(nc1N1CCN(c3nccc(N4CCOCC4)n3)CC1)CCCC2	1888881865	VNOBWQGWPFENSA-UHFFFAOYSA-N	405.506	1.785	30	40	HDEB	
CNC(=O)c1c(O)n(/N=C/c2ccc(C)cc2)n[n+]1CC(=O)c1ccc(Cl)cc1	33431752	QHDDGDKKMOCFCD-FOKLQQMPSA-O	412.857	1.963	30	40	HDEB	
CS(=O)(=O)OC[C@@H]1[C@@H](COS(C)(=O)=O)[C@@H]2C=C[C@@H]1[C@]13C=C[C@]21CC=CC3	101046619	BOSSPJDWKCROFO-LMMHAMTPSA-N	400.518	1.880	30	40	HDEB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CO/N=C(\C)c2cnn(C)c2)c1	96313938	QOJAAXRSCMBMKM-KGENOOAVSA-N	407.496	1.830	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	101312285	KOPHUUDIYQRMQH-AZNAFKMUSA-N	419.322	1.697	30	40	HDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c(C)n1	102737105	GFCKTMCLSDYAPA-WOOAAIBNSA-N	423.473	1.242	30	40	HDEB	
CCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)ncnc21	1888930556	GIABGDVHEPQVDP-IYBDPMFKSA-N	423.502	1.475	30	40	HDEB	
CN(C)c1cc[n+](C2=C([n+]3ccc(N(C)C)cc3)C(=O)N(c3ccccc3)C2=O)cc1	5342422	NMORLBLWIRSPBR-UHFFFAOYSA-N	415.497	1.793	30	40	HDEB	
CN(C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894459	MNDLUCWEZFUGBC-DOEIWPLQSA-N	409.533	1.533	30	40	HDEB	
N#Cc1c2n(c(=O)n(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)c1=O)CCC2	22835297	WAPOIHVCICDHJD-GOSISDBHSA-N	403.438	1.935	30	40	HDEB	
COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N2)cc1OC	71282876	ZSJHBQCJVMUIPF-URMYYVDKSA-N	413.409	1.650	30	40	HDEB	
O=C(CCn1cnc2ccccc2c1=O)NCC#CCOc1ccc2c(c1)OCO2	90730687	MHTQUUCWKJCYDP-UHFFFAOYSA-N	405.410	1.714	30	40	HDEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)c1	102548947	RXFBEAVFCIRKOP-GHNGSUTGSA-N	417.414	1.727	30	40	HDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccccc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213	3624647	KELKDMZGUBJROI-GGAORHGYSA-N	407.422	1.374	30	40	HDEB	
CCOC(=O)c1c(C)oc2ncn(C[C@@H](O)COc3ccc(CC#N)cc3)c(=O)c12	12941908	NMUPUMFZYYOFBN-OAHLLOKOSA-N	411.414	1.981	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCCCN2CCCCC2)CC1	7117208	SYKYTSUDRHPFSZ-UHFFFAOYSA-N	418.563	1.951	30	40	HDEB	
COc1ccc(-n2c(CSc3ncccn3)nnc2SCC(=O)NO)cc1	9829543	ZCOPTIDUJQMHPD-UHFFFAOYSA-N	404.477	1.956	30	40	HDEB	
CCn1cnnc1SCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	30571730	BXRJKNYNDFLGIH-UHFFFAOYSA-N	413.463	1.859	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)[C@H](OC(C)=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	77256954	LQQVURUBFJKELJ-JADRZADDSA-N	422.474	1.605	30	40	HDEB	biogenic,in-vitro
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc(C(=O)O)cc2)C1=O	100005568	HRTOMKVDBVBEIR-XSFVSMFZSA-N	412.387	1.551	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	5206214	OOKPZKSDHRRHNT-NVYDRDRZSA-N	408.423	1.953	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	5270627	QSBDSJZPUKEHMQ-BVTOWSSGSA-N	404.897	1.596	30	40	HDEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c1C	102532185	HFIYSYXYQLMIOY-XMGGNUPJSA-N	415.446	1.994	30	40	HDEB	
COc1cccc(CN2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	12198201	PWFODRFQFCSELM-HRZXJQLMSA-N	410.517	1.471	30	40	HDEB	
N#Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl	13145396	HWTLFLXVEGZQHP-ZIAGYGMSSA-N	403.822	1.869	30	40	HDEB	
C=CCSc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4963198	GJRZGVYHBUAOHV-WQURNTSKSA-N	402.270	1.083	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	5516505	QNFYXRRFLQICJI-XURMGJQESA-N	402.881	1.806	30	40	HDEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	10339281	VVSYCLQKUAPQTG-ZBEGNZNMSA-N	411.414	1.804	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(OCC)cc3)NC(=O)N2)CC1	67287217	CHEQFELIWZREFP-HXUWFJFHSA-N	414.506	1.670	30	40	HDEB	
COc1ccc(S(=O)(=O)N(N=C(C)C)[C@H]2CCS(=O)(=O)C2)cc1N[C@@H](C)O	575426101	MOIPJIDVJFBVKZ-OLZOCXBDSA-N	419.525	1.019	30	40	HDEB	
Cc1ccc(N2C[C@@H](C(=O)N(C)C3CN(c4nccnc4C#N)C3)CC2=O)cc1C	1775972435	GFDGQLLIXWPMFW-INIZCTEOSA-N	404.474	1.665	30	40	HDEB	
O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)N1CCCS	8737883	JEBMRUPFUNFZPZ-KSSFIOAISA-N	404.448	1.504	30	40	HDEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	9450520	ZEJOZMGFQYMJCG-AMHNQIPVSA-N	414.306	1.964	30	40	HDEB	
Cn1c(N/N=C/c2cccnc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C	9463679	BIBADKHQKJHXHB-FOKLQQMPSA-N	423.864	1.976	30	40	HDEB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(CCC#N)CC1)cn2CCC(=O)O	36358285	GIGFKADCGLZWQI-HXUWFJFHSA-N	414.462	1.782	30	40	HDEB	
COc1cc([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])cc(OC)c1OC	100254706	ZFLODGGQURYOIA-OCCSQVGLSA-N	406.395	1.512	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311484	LXFLCLLTFCKKFB-MCCYATKPSA-N	408.423	1.953	30	40	HDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	4895669	IMPKGEDPKCNLJL-MIPVUQNLSA-N	415.534	1.687	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	6659836	ZXMDQAFMTFVMSB-OKBFYLISSA-N	408.501	1.670	30	40	HDEB	
COc1cc(OC)c(OC)cc1/C=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	12585735	RICOCWJAVJUODX-GIJQJNRQSA-N	410.408	1.714	30	40	HDEB	
COc1ccc([C@@H](CNC[C@H](O)COc2ccc(C#N)cc2)N2CCOCC2)cc1	22935201	CGYNPLWBORHCIW-NZQKXSOJSA-N	411.502	1.970	30	40	HDEB	
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccc(C)cc3)CN2)cc1OC	40387021	INIMQICGYZEKFB-UHFFFAOYSA-N	404.492	1.667	30	40	HDEB	
C#CCOc1c(I)cc(/C=C2\NC(=O)NC2=O)cc1OCC	2099727	OWCPRYODJLBMFH-XFFZJAGNSA-N	412.183	1.882	30	40	HDEB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccccc3c(=O)[nH]2)n1	3216632	VSBGRPJQCWDUQK-SECBINFHSA-N	403.807	1.260	30	40	HDEB	
C=CCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	4285158	HOMIKQAHKYZDDI-GIJQJNRQSA-N	403.240	1.818	30	40	HDEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(O)c(O)c1	9125433	NVAJQGHEUGVTBI-WOJGMQOQSA-N	422.419	1.473	30	40	HDEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(CC)C2=O)nc2ccccc2c1=O	18419981	ORBCUAPYZKGVFN-IBGZPJMESA-N	415.475	1.426	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2cccnc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102552301	XTIFYROYULNBNF-HVESIFNPSA-N	413.386	1.420	30	40	HDEB	
C=CCNC(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl	3302812	XZWCEVZLEXQXIV-ZYOFXKKJSA-N	401.872	1.063	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	5516039	FRHIXSCNKRWPKW-BFESSNOMSA-N	400.453	1.682	30	40	HDEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	10339283	VVSYCLQKUAPQTG-MEDUHNTESA-N	411.414	1.804	30	40	HDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c(C)n1	13724897	GMUSXUCPMYNTAH-LJQANCHMSA-N	423.473	1.399	30	40	HDEB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)Cn2cnc(C#N)n2)cc1	14143529	BCAOJUAYXOVICD-UHFFFAOYSA-N	404.430	1.770	30	40	HDEB	
COCCN(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)S(C)(=O)=O	16942609	UUBMMQUHMZKNLT-OAHLLOKOSA-N	404.488	1.705	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	5487970	KQNZITBDPAUWAA-PSEQUABUSA-N	410.517	1.581	30	40	HDEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	214688929	UTLQXRYURZOOQT-SFQUDFHCSA-N	416.455	1.602	30	40	HDEB	
N#Cc1c(CCCNC(=O)CNC(=O)c2ccccc2F)nn(-c2ccccc2)c1N	31566457	KVYRLWLLDIZLAN-UHFFFAOYSA-N	420.448	1.944	30	40	HDEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)CC1	95955879	FHZSKJBAFOBECY-LJQANCHMSA-N	424.542	1.919	30	40	HDEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCc1ccc(OC)c(OC)c1	408707473	BTBQGWMXJXQFEU-UHFFFAOYSA-N	411.458	1.917	30	40	HDEB	
C=C(C)Cn1c(N2CCN(CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	4316484	BPSPVPANLPPWNB-UHFFFAOYSA-N	408.506	1.364	30	40	HDEB	
C=CCNC(=O)CN1CCN(Cn2nc(/C=C/c3ccc(C)o3)[nH]c2=S)CC1	23250234	YMFRRPPECYMHPB-VOTSOKGWSA-N	402.524	1.890	30	40	HDEB	
N#Cc1cnc(NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)c(Cl)c1	583623212	XUBWZMVNDNHJJJ-CYBMUJFWSA-N	400.870	1.950	30	40	HDEB	
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)CC1	4316529	ILSLKEKEOPQSGL-UHFFFAOYSA-N	412.469	1.309	30	40	HDEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)NS(=O)(=O)c1cncc(Br)c1	65566191	ITEGTNMHCYTJSJ-SNVBAGLBSA-N	410.249	1.988	30	40	HDEB	
Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	1368143	UEGVNPXIIRFWTM-UHFFFAOYSA-N	419.528	1.952	30	40	HDEB	
CS(=O)(=O)OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	2274718	QIMASXGTWQEFGS-SMDDNHRTSA-N	408.263	1.830	30	40	HDEB	
C=CCN1C(=O)NC(=O)/C(=C(/CC)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C1=O	20292624	ZKXCXXYTMOLFKN-PQMNFKMDSA-N	424.457	1.770	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315726	MPKGIKMGKTVAEM-ZNCPXNJHSA-N	424.422	1.833	30	40	HDEB	
O=[N+]([O-])c1ccc(O)c(/C=N/N2CCN(/N=C/c3cc([N+](=O)[O-])ccc3O)CC2)c1	1700760	CNNJROHGOFQMMF-AYKLPDECSA-N	414.378	1.900	30	40	HDEB	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O	3593212	NAXPKUMZTZQXGP-INIZCTEOSA-N	409.240	1.228	30	40	HDEB	
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(C#N)cc2)c2c(n(C)c(=O)n(C)c2=O)N1	4291700	QYBMQPZBGFDNEK-KRWDZBQOSA-N	408.458	1.986	30	40	HDEB	
C=CCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1c(C)cc(C)cc1C	4554176	RVZBDHGHWFNRJY-GOSISDBHSA-N	421.563	1.964	30	40	HDEB	
C=C(C)Cn1c(=O)c2c(nc3n(CCCN4CCOCC4)c(C)c(C)n23)n(C)c1=O	20062002	MHZSHXBDHXJEHU-UHFFFAOYSA-N	414.510	1.065	30	40	HDEB	
COc1ccc(NC(=O)C[C@H](CN2CCN(c3ncccc3C#N)CC2)C(=O)O)cc1	71283587	KBRVFLIAWFIZKS-QGZVFWFLSA-N	423.473	1.813	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	101315136	SSGRKRRQLQATCG-UOCPZWJTSA-N	420.871	1.945	30	40	HDEB	
C=CCN1CC[C@@H](N2CCCC3(CCCN([C@@H]4CCN(CC=C)C4=O)C3)C2)C1=O	573647297	DFHROCFMEKOQFJ-VJOPYQGCSA-N	400.567	1.738	30	40	HDEB	
C[C@@H]1CCC[C@@H](N2CNC(=NS(=O)(=O)c3cccc4nsnc34)NC2)[C@@H]1C	40387428	IOIXYWHCFWSVCR-YRGRVCCFSA-N	408.553	1.971	30	40	HDEB	
CCN(Cc1ccc(C#N)cc1F)C(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	48235111	ROSVGLNFDVOTDT-HOTGVXAUSA-N	407.467	1.081	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	101307515	QSBDSJZPUKEHMQ-URAGBOGZSA-N	404.897	1.596	30	40	HDEB	
C=CCNC(=O)NC(=O)CN(CC(=O)NC(=O)NCC=C)c1ccc2c(c1)CCC2	8720601	OTVYPTVVNFMZKD-UHFFFAOYSA-N	413.478	1.005	30	40	HDEB	
N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	9448404	JHNDVJPXASKRQW-FPYSRQLISA-N	414.306	1.964	30	40	HDEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/C[C@@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1	13140145	SRHJFGSMJYYTLA-FZMZJTMJSA-N	408.436	1.699	30	40	HDEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@@H]1C[C@@H]31	408589181	KUMJNFFHTLZCBL-LGIYMUJXSA-N	422.441	1.818	30	40	HDEB	
COc1cc(/C=N/NC(=N)N[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(F)cc1	408734972	HZKZKPMJSQZLTG-GIJQJNRQSA-N	411.371	1.242	30	40	HDEB	
CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S	2256061	XVTADFOCMUWBPW-ZROIWOOFSA-N	404.517	1.623	30	40	HDEB	
COCc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)ccc1O	9374656	SKYMJVIQJBPWSN-GOSISDBHSA-N	417.414	1.719	30	40	HDEB	
COc1ccc(/C=N/[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1	12174582	HACFRBFDVVSBHH-PYZVBCGSSA-N	413.710	1.766	30	40	HDEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2O)c(S(=O)(=O)N2CCOCC2)c1	36288126	NDPHJCUDSRUUNF-LDADJPATSA-N	406.420	1.767	30	40	HDEB	
Cn1c(=O)c2nc(Br)n(CCOc3ccc(C#N)cc3)c2n(C)c1=O	21996298	GFBLCHZQAJSZQG-UHFFFAOYSA-N	404.224	1.147	30	40	HDEB	
C=CCn1c(=O)/c(=C/c2ccco2)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1	101258819	YTTBHKCSZVTJEZ-PROFYQSDSA-N	412.492	1.932	30	40	HDEB	
Cc1nnc(S)n1/N=C/c1cc(I)c(O)c([N+](=O)[O-])c1	408883743	VWBUQRGPSRXARY-UUILKARUSA-N	405.177	1.976	30	40	HDEB	
N=C(N)N/N=C1\C(=O)N(C2CCCCCC2)C(=O)[C@@H]1C(=O)NC1CCCCCC1	8655369	RDEOSVVENMRHMV-UBFADLBMSA-N	404.515	1.372	30	40	HDEB	
COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(C)cc3)NC2)cc1OC	19326057	LGTDGNNVFJBTMN-UHFFFAOYSA-N	418.519	1.709	30	40	HDEB	
Cc1ccc(/N=C(\O)[C@@H](C)N2CCN(C)CC2)cc1S(=O)(=O)N1CCOCC1	33040173	JIQITLAEFHNLCZ-MRXNPFEDSA-N	410.540	1.240	30	40	HDEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)O	409407301	MDNDOODZPITEGO-KUDNYVPYSA-N	415.358	1.208	30	40	HDEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1	5943954	ZTMRESZQNUGLTB-LZDSYCOUSA-N	417.443	1.097	30	40	HDEB	
N#Cc1c2n(c(=O)n(CC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)c1=O)CCC2	9914285	DFIBHJCZSHTULH-IBGZPJMESA-N	424.457	1.934	30	40	HDEB	
CS(=O)(=O)N1CCN(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	20347434	ZXCFCJMJVUTHFF-MRXNPFEDSA-N	415.515	1.374	30	40	HDEB	
C=C1C(=O)[C@]23[C@@H]4C[C@H]5[C@](CCC[C@@]5(C)C=O)(C(=O)O4)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O	100359363	AZDIEKBIJWOFML-QMLGUFHCSA-N	402.443	1.361	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)cc1	108366879	WAFBMCVBZHAHSL-RBUKOAKNSA-N	410.499	1.435	30	40	HDEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\N3C(=O)c4ccccc4C3=O)C(=O)NC2=S)cc1	408756291	PQZVJSZJAMEYHC-UNUHRMFVSA-N	406.423	1.641	30	40	HDEB	
Cc1nc2c(c(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)n1)CCC2	1888906256	ZZQGTARVROBDMJ-CALCHBBNSA-N	409.515	1.902	30	40	HDEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	8197913	HXNYDAOTGSPXOK-UHFFFAOYSA-N	415.471	1.791	30	40	HDEB	
CS(=O)(=O)OC[C@H]1CO[C@@](Cn2ccnn2)(c2ccc(Cl)cc2Cl)O1	4350013	OUZQOCFQMIHQSR-BXUZGUMPSA-N	408.263	1.830	30	40	HDEB	
O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=N/O	5809049	LCRPGGGOVDLFLM-DVDIPCOMSA-N	413.302	1.461	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	6659838	ZXMDQAFMTFVMSB-BKBLDBCESA-N	408.501	1.670	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	8555772	DOEPLKHAOBWGLS-IKZORZIJSA-N	410.473	1.355	30	40	HDEB	
C#Cc1cccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2c(C)nn(C)c2C)c1	58332133	FIFCUGBKVRVGNX-UHFFFAOYSA-N	416.503	1.072	30	40	HDEB	
COc1cccc(NC(=O)C[C@H](CN2CCN(c3ncccc3C#N)CC2)C(=O)O)c1	71280428	NIAFKXUQNCNCDV-QGZVFWFLSA-N	423.473	1.813	30	40	HDEB	
O=C1C=Cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2C1=NNc1ccccc1	271773246	AISAHCWGHHGKRJ-UHFFFAOYSA-N	408.413	1.592	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	101316361	MXPIHTOQQXTDFM-PQONFGHASA-N	404.897	1.596	30	40	HDEB	
C=CCn1c(SCC(=O)NCCOCCO)nc2sc3c(c2c1=O)CCCC3	1792981	MTOODMOHEILZRJ-UHFFFAOYSA-N	423.560	1.740	30	40	HDEB	
C[C@@H]1C[C@]12C(=O)C1=C(C(=O)[C@@H]2O)[C@@]2(C)CCC[C@](C)(CC(=O)O)[C@@H]2[C@@H](O)[C@H]1OC=O	13407164	ADTJBXOQJVMRCY-BSMPWZGBSA-N	420.458	1.025	30	40	HDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	35313234	XANIKYZLQSODCB-VCFUNXJFSA-N	413.518	1.441	30	40	HDEB	
C=CC[C@@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC	5713929	KMTAWRUJHTUACP-CHWSQXEVSA-N	400.472	1.845	30	40	HDEB	
CCc1ccc(C2=C(C)C(=O)[C@]3(O2)C(=O)N[C@@](OC)(C(=O)c2ccccc2)[C@@H]3O)o1	13367978	PXIIDWGMSCTXAQ-CEMLEFRQSA-N	411.410	1.627	30	40	HDEB	biogenic
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@@H]1C2	101309674	VJPUOYOSJIJZRZ-WBSGXNBGSA-N	400.522	1.527	30	40	HDEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@H](C(=C)C(=O)O)[C@@H](O)[C@H]1C(=C)CO	252463553	CBLZOHGNZALBTH-TVSFQLSWSA-N	422.474	1.786	30	40	HDEB	biogenic,in-vitro
CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(/C#N)C(=O)NCCCOC	3258043	ZAUHLAHHMVLADO-YYASDEIUSA-N	405.907	1.239	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](OC(=O)c3ccccc3)OC[C@@H](O)[C@H]2O)cc1	4887312	JWCJKRUQCZVNRO-YWTNHNAXSA-N	408.428	1.004	30	40	HDEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2	5615873	NMVQFAZUHGVWBT-GOSISDBHSA-N	422.485	1.485	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1	13161884	RQQIGWXTLBKERC-INIZCTEOSA-N	402.359	1.775	30	40	HDEB	
C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	35306244	ZIJHNYNFNFKXAL-UHFFFAOYSA-N	402.314	1.058	30	40	HDEB	
C=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2CCOC)CC1	35313862	MBGSNPOWUKYNSV-IBGZPJMESA-N	402.499	1.230	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314151	HICATRTYXXTLFH-TXXBVZAJSA-N	400.453	1.288	30	40	HDEB	
NS(=O)(=O)c1ccc(/N=C2/C=C(O)C(=O)c3ccc(S(=O)(=O)O)cc32)cc1	104252413	ZNBQYAUQYGMVDP-JXAWBTAJSA-N	408.413	1.340	30	40	HDEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccncc2)/C1=C(\O)c1ccncc1	6549183	WQLHOAPXKMNDIP-WOOAAIBNSA-N	408.458	1.621	30	40	HDEB	
C[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	8791291	ZARAXMQQYGOQGM-KHEAKSIKSA-N	411.366	2.000	30	40	HDEB	biogenic
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC	56139992	QWOSMLVDTFRLIS-CQSZACIVSA-N	402.494	1.017	30	40	HDEB	
Cn1c(N/N=C/c2ccccn2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C	9242462	GRDQOJBSZPDUSM-FOKLQQMPSA-N	423.864	1.976	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	33633176	QGXSKKOWDFZPIV-SLNBOCCYSA-N	420.458	1.762	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9450388	NPYNBYHBAPTNEN-XURMGJQESA-N	418.880	1.043	30	40	HDEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1	20219256	QRZFKDLFJJEZFW-IBGZPJMESA-N	409.442	1.993	30	40	HDEB	
N#Cc1c(N2CCOCC2)nc(N)c2c(N)nc3c(c12)C(=O)CN3Cc1ccco1	22096006	IYEMQHRFJAUARK-UHFFFAOYSA-N	405.418	1.298	30	40	HDEB	
C#CCn1/c(=N/C(=O)c2ccc(OC)cc2)sc2cc(S(N)(=O)=O)ccc21	100875552	JKXBKTNKZROMHA-ZZEZOPTASA-N	401.469	1.733	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311487	LXFLCLLTFCKKFB-ZNCPXNJHSA-N	408.423	1.953	30	40	HDEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@H]2c2cccnc2)cc1	102896459	YMNWTBBVVPZAPX-WOOAAIBNSA-N	412.442	1.911	30	40	HDEB	
CCc1ccc(C2=C(C)C(=O)[C@]3(O2)C(=O)N[C@@](OC)(C(=O)c2ccccc2)[C@H]3O)o1	13367972	PXIIDWGMSCTXAQ-KSEOMHKRSA-N	411.410	1.627	30	40	HDEB	biogenic
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(F)c(F)c3)NC(=O)N2)CC1	67286126	VURQFHYWKPVEOH-LJQANCHMSA-N	420.460	1.940	30	40	HDEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O	409359851	YLDMQZDFRFYZMY-NSHDSACASA-N	413.386	1.853	30	40	HDEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5302006	TWZKDOXSDLSSDK-LHANULRTSA-N	411.549	1.781	30	40	HDEB	
C[C@@H]1CCC[C@H](N2CNC(=NS(=O)(=O)c3cccc4nsnc34)NC2)[C@@H]1C	40387424	IOIXYWHCFWSVCR-BZPMIXESSA-N	408.553	1.971	30	40	HDEB	
CCCc1nc(N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1CCC2	95346269	AQCTXDLNJSQCHA-QGZVFWFLSA-N	411.550	1.812	30	40	HDEB	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C	6622386	PJDSZBBYHRLIPR-REZTVBANSA-N	407.228	1.177	30	40	HDEB	
COCCNC(=O)C(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CCCC3)CC1	20648885	ZCUWESVEHSRABH-UHFFFAOYSA-N	413.522	1.367	30	40	HDEB	
COCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1	38559069	ARGVXLRPEZMWEQ-UHFFFAOYSA-N	406.497	1.413	30	40	HDEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCC2(N(C)C)Cc3ccccc3C2)cc1	72295765	BVKIJSHFMZYXLK-UHFFFAOYSA-N	413.543	1.980	30	40	HDEB	
N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	89809544	NCELHSLRBSBNOJ-UHFFFAOYSA-N	403.435	1.609	30	40	HDEB	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCc3nccn3C2)c1	97165030	OJKZAIWHABGBPQ-ZLFSKHNOSA-N	401.492	1.897	30	40	HDEB	
CN(C)C[C@H]1[C@@H]2CCCC[C@H]2O[C@H]1C(=O)NCCOc1ccc(C(=O)NO)cc1	521205738	CVOZWGSZHNFOMH-INDMIFKZSA-N	405.495	1.436	30	40	HDEB	
N#C[C@H](C(=O)C(=O)NCCCNC(=O)C(=O)[C@@H](C#N)c1ccccc1)c1ccccc1	1622641	YNKPRQXUJNCTDR-OALUTQOASA-N	416.437	1.362	30	40	HDEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)CCn1nnc2ccccc2c1=O	47010293	ZMWSLZLYCHFAIT-UHFFFAOYSA-N	404.474	1.644	30	40	HDEB	
CN1CCN(c2cnn([C@H]3CCCN(C(=O)c4sccc4C#N)C3)c(=O)c2)CC1	583621472	QGCJHRPVJHZLPT-INIZCTEOSA-N	412.519	1.406	30	40	HDEB	
O=C(NCc1ccccn1)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	6738972	DQQXNQFSNCBGJB-HOTGVXAUSA-N	402.501	1.501	30	40	HDEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1	6428633	MCVWLRKUHCURBF-IBGZPJMESA-N	409.508	1.928	30	40	HDEB	
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2CCN1CCOCC1	23845841	JBBCPQULCBWULE-UHFFFAOYSA-N	408.462	1.167	30	40	HDEB	
COCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C	30883770	JYIBFERRNVZOGH-KXGPIZPTSA-N	407.555	1.949	30	40	HDEB	biogenic,in-vitro
C=CCN1C(=O)NC(=O)/C(=C/Nc2ccc(C(=O)OCCN(CC)CC)cc2)C1=O	100108436	ONHXKMIDOKASSC-VKAVYKQESA-N	414.462	1.745	30	40	HDEB	
CC1=C2C(=O)C=C(CO)[C@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1	225452969	ICJJPTZLMALYBH-IKEUTHKWSA-N	412.438	1.862	30	40	HDEB	biogenic,in-vitro
C#CCOc1c(Br)cc(/C=N/n2c(S)nnc(C)c2=O)cc1OC	408814085	PXAYLZHAPHNLHL-CAOOACKPSA-N	409.265	1.901	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	6658574	ZTSBKYPYOTZJOB-KCSHYBADSA-N	404.416	1.431	30	40	HDEB	
COCCn1c(=O)/c(=C/c2ccc(OC)cc2)s/c1=C(/C#N)C(=O)C(C)(C)C	33379537	DQUQDOHODSVTCJ-XXNLHLTISA-N	400.500	1.683	30	40	HDEB	
Cc1nn(CC(=O)Nc2cc3c(cc2Br)OCCO3)c(=O)c(C#N)c1C	12999825	IRCQUMACHXVWRN-UHFFFAOYSA-N	419.235	1.904	30	40	HDEB	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	33988378	WXURHACBFYSXBI-NRIXXJGXSA-N	410.457	1.844	30	40	HDEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101299936	QZLNAXJOASOEIE-NIQMNWOISA-N	411.505	1.219	30	40	HDEB	
CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)NC)n(-c2ccccc2)c1=O	2411740	FEXUGZYNRXPNLR-JZBDQPIKSA-N	405.479	1.547	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	12642022	IMPKGEDPKCNLJL-ADHONKBBSA-N	415.534	1.687	30	40	HDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@H]2c2ccccc2F)cc1	12873329	WFZVFDLYSHVPBA-IBGZPJMESA-N	414.433	1.995	30	40	HDEB	
CCOc1ccccc1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	16741102	ZWCZMPDYAMGKEZ-HDUPFGTDSA-N	412.489	1.552	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2C[C@@H](O)c1ccccc1	33930333	ZSYHQTHMSXFWOB-LTNVFZTJSA-N	404.430	1.603	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccco1	13548916	WLVYLPKMSSAUHQ-MRXNPFEDSA-N	402.359	1.775	30	40	HDEB	
COc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	11907324	PRWSMYRCUIFQAY-LKXWOGMASA-N	412.489	1.552	30	40	HDEB	
CCOC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409407351	MJEJTRFQNLHQFB-MWDDYTRKSA-N	413.386	1.678	30	40	HDEB	
CCc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@@H]4C3)nn12	1888930564	SGILETFVRIORKC-HOTGVXAUSA-N	423.502	1.315	30	40	HDEB	
O=C(O)COc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1	4478046	XBXPSTUCTUEWIK-FYJGNVAPSA-N	411.466	1.981	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9240753	ZKZHDSBLWYBIHH-NOJWBWKLSA-N	424.500	1.746	30	40	HDEB	
Cc1ccc(CN2CNC(=NS(=O)(=O)c3cccc4nsnc34)NC2)cc1	40387444	LWWRBEVUSDFDCF-UHFFFAOYSA-N	402.505	1.654	30	40	HDEB	
C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1	12808147	RBCJJNWJGGRRJP-OLZOCXBDSA-N	419.434	1.935	30	40	HDEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317280	NPYNBYHBAPTNEN-CQXJFRPQSA-N	418.880	1.043	30	40	HDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c(C)n1	102751847	POFLKRURLQXJGH-SELCWUDQSA-N	412.446	1.440	30	40	HDEB	
CS(=O)(=O)OC[C@@H]1CO[C@](Cn2ccnn2)(c2ccc(Cl)cc2Cl)O1	4350016	OUZQOCFQMIHQSR-FZMZJTMJSA-N	408.263	1.830	30	40	HDEB	
COC(=O)[C@@]1(CC(=O)c2ccc(Cl)c(Cl)c2)NC(=S)NC(=O)[C@H]1C#N	6384901	WTCNSXUWOLCIEI-GLEZIHRCSA-N	400.243	1.622	30	40	HDEB	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)(F)F)cc2)C1=O	58246266	GVNYBTMONWQUGD-INIZCTEOSA-N	414.340	1.364	30	40	HDEB	
N#Cc1cccc(C(=O)NC[C@@H]2CN(S(=O)(=O)c3ccccc3)[C@H]3CCN2C3)c1	108367128	PMFMKJAKFHDYIP-RBUKOAKNSA-N	410.499	1.435	30	40	HDEB	
NC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409353004	XVTXKFXNEYJBMO-UHFFFAOYSA-N	417.765	1.410	30	40	HDEB	
COc1ccc(CC(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1	3383578	JSFYGSPDLBDFAH-UHFFFAOYSA-N	415.471	1.769	30	40	HDEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(OC)ccc2OC)n(C)c1=O	5252053	QGQDAFTYXZOWCF-CYBMUJFWSA-N	411.462	1.888	30	40	HDEB	
COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3cccc(F)c3)N2)cc1OC	71279117	AAQAKKYNIQCCMB-URMYYVDKSA-N	413.409	1.650	30	40	HDEB	
COC(=O)c1cc(S(=O)(=O)NC2(C#N)CC2)ccc1I	95995787	UCWWJYHURKAQJJ-UHFFFAOYSA-N	406.201	1.412	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	245230700	XANIKYZLQSODCB-FYRLBUEESA-N	413.518	1.441	30	40	HDEB	
C#CCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(S(N)(=O)=O)ccc21	100875597	FWDZNZODYMDBQH-VZCXRCSSSA-N	413.480	1.927	30	40	HDEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NC(=O)NC3CCCCC3)cc2C1=O	3526013	VHCOMKLOPWQUSV-UHFFFAOYSA-N	413.430	1.784	30	40	HDEB	
COC(=O)C(O/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)OC	17083150	NGAORBCQIPLJIB-LVZFUZTISA-N	405.428	1.862	30	40	HDEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1=O	23103842	YWHGFDWCKGYCJA-UHFFFAOYSA-N	411.809	1.089	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C\c3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O	61894819	YGRGTYADOFNRLQ-KSEXSDGBSA-N	407.409	1.462	30	40	HDEB	
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO	95871181	ZILQESIRZUNREF-IEJDVFFQSA-N	402.487	1.986	30	40	HDEB	
Cc1nc(N2CCOCC2)cc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)n1	1889138784	WOXROYRGHMLPAN-UHFFFAOYSA-N	421.505	1.288	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	5516504	QNFYXRRFLQICJI-GHBQHLJCSA-N	402.881	1.806	30	40	HDEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1OC	9926606	CDCCJRKBWKZQKR-QGZVFWFLSA-N	412.442	1.667	30	40	HDEB	
C=CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(CC)c(=O)c32)c2ccccc21	4851092	GPBCAHQTTGHFPZ-HSZRJFAPSA-N	421.453	1.731	30	40	HDEB	
C=CCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	5834570	OGIZREGXDVXURA-ZDUSSCGKSA-N	407.517	1.320	30	40	HDEB	
C=C1C(=O)[C@@]23C[C@@H]1C[C@@H](O)[C@@H]2[C@@]1(CCC[C@](C)(COC(C)=O)[C@H]1C=O)COC3=O	8653380	BUJZGALXYNSLEB-PLIQBZMSSA-N	404.459	1.610	30	40	HDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2ccc(Br)s2)c1=O	12582223	IWYDJJXGHRMUOC-UHFFFAOYSA-N	412.265	1.251	30	40	HDEB	
CCOC(=O)c1c(NC(=O)C[n+]2cccc(O)c2)sc(C(=O)OCCOC)c1C	19668952	ATHSKUKSIACXSU-UHFFFAOYSA-O	423.467	1.668	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2c(CO)nc3ccccc32)CC1	23508551	DKMQBEAZHMLHSE-UHFFFAOYSA-N	411.487	1.364	30	40	HDEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)[C@@H]1CCCO1	101343209	AGQLBYKLDDMWLY-KQEWZTKDSA-N	424.500	1.191	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)[C@@H]1CCCO1	5325448	ATHUUOXJPZQFNT-DLPRYXMGSA-N	402.444	1.745	30	40	HDEB	
COCCCS(=O)(=O)N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	96003794	BNSFVCUNKGTHMZ-MRXNPFEDSA-N	416.341	1.998	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1	102734975	VEKXWVGKQLHWPO-GROYHEBESA-N	400.435	1.373	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	102752810	HOEKDGIMSQHFRO-LFVOPCPISA-N	410.474	1.780	30	40	HDEB	
Cn1c(N/N=C/c2ccncc2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C	9464848	AVRRXFXOGPDQQL-FOKLQQMPSA-N	423.864	1.976	30	40	HDEB	
CN(C)S(=O)(=O)c1ccc(N2CC(=O)N(C3CCCC3)C2=O)c(OCC#N)c1	12322801	DGHDXNGXOHKEFG-UHFFFAOYSA-N	406.464	1.550	30	40	HDEB	
C=CCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O	4792915	NNEALRHXMSOURO-UHFFFAOYSA-N	409.442	1.866	30	40	HDEB	biogenic
C#CCNS(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)c1	16204623	GLHFZQGQXRIFBB-UHFFFAOYSA-N	407.398	1.245	30	40	HDEB	
COC(=O)[C@H]1CCN(CC(=O)N(C)Cc2cc(C#N)ccc2F)[C@@H](C(=O)OC)C1	96002350	LNCOTFKEUSYJIK-WMLDXEAASA-N	405.426	1.082	30	40	HDEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301486	TWZKDOXSDLSSDK-RGEMVIMISA-N	411.549	1.781	30	40	HDEB	
CCOC(=O)[C@@H]1CC(=O)[C@H]2C(C(=O)c3ccccc3)=CC(=[N+]([O-])O)[C@H]1[C@H]2[N+](=O)[O-]	104157302	NRUANJOJBJEVKE-VJUNAUMWSA-N	402.359	1.180	30	40	HDEB	
C=C(C)CN(CC)C(=O)[C@@H](C)N1CCN([C@H](C)C(=O)N(CC)CC(=C)C)CC(O)C1	538782426	MLCMVXPSRWBSJX-WOJBJXKFSA-N	422.614	1.591	30	40	HDEB	
Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)/N=C1/NCCS1	4736565	GKLOQFQAEGUGCF-UHFFFAOYSA-N	408.484	1.447	30	40	HDEB	
C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C(=O)OCC)CC1	4837407	AAGCIIDVOPKAAE-OAHLLOKOSA-N	408.462	1.818	30	40	HDEB	
COC(=O)CCCC[C@H]1SC[C@@H](NC(=O)c2ccccc2)[C@@H]1OS(C)(=O)=O	4977165	NWNDHJXWNGVMQZ-INMHGKMJSA-N	415.533	1.979	30	40	HDEB	
N#Cc1ccc(OCC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1	11228087	TXRUUSTXJSTGKX-UHFFFAOYSA-N	405.501	1.968	30	40	HDEB	
O=C(COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O)N1CCOCC1	409347119	MJMJYMQUIDLOOO-UHFFFAOYSA-N	408.414	1.222	30	40	HDEB	
CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O	409357470	JCEPKKLKIQJTAS-UHFFFAOYSA-N	412.358	1.834	30	40	HDEB	
CN(C)C[C@@H]1[C@H](C(=O)NCCOc2ccc(C(=O)NO)cc2)O[C@@H]2CCCC[C@@H]21	521205720	CVOZWGSZHNFOMH-FCGDIQPGSA-N	405.495	1.436	30	40	HDEB	
CNC(=O)/C(C#N)=c1/s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	13769893	DKYNMDDACDIVED-BZQOWOKFSA-N	406.423	1.056	30	40	HDEB	
C=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(S(N)(=O)=O)ccc21	100874669	HIVXBLUVKPNYEX-ICFOKQHNSA-N	408.417	1.779	30	40	HDEB	
Cc1cc(C)cc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309340	SXKLQZUXKGQUFP-NIQMNWOISA-N	412.489	1.006	30	40	HDEB	
CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCN(C(C)=O)CC1	101451773	WBSWUCBKDIYOOG-SFHVURJKSA-N	410.559	1.568	30	40	HDEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	102367066	MEGYNXUYGPDVKB-OKILXGFUSA-N	414.374	1.123	30	40	HDEB	
CCOC(=O)C1=C(CSCC(=O)OCc2ccc(C#N)cc2)NC(=O)N[C@@H]1C	6551018	XKJJNWDYGWEBSZ-GFCCVEGCSA-N	403.460	1.853	30	40	HDEB	
Cc1cc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)no1	12883166	YKUCZNIAUQJJDH-GFCCVEGCSA-N	406.420	1.359	30	40	HDEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)cc2)c(S(=O)(=O)N2CCOCC2)c1	20756127	FKANITDZMOTXPV-LDADJPATSA-N	406.420	1.767	30	40	HDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1	40111116	ZWQSODRHJPJDHK-OAQYLSRUSA-N	407.430	1.489	30	40	HDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O	10803086	XKXITWMMXCQOSH-OAQYLSRUSA-N	407.430	1.294	30	40	HDEB	
COCCn1cnc2c(N3C[C@@H]4CN(C(=O)c5cccc(C#N)c5)C[C@H]4C3)ncnc21	1888922105	BLCKPWYCZHFRSQ-QZTJIDSGSA-N	417.473	1.553	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	5492627	YZCAXCLLBWHFLS-CYLUDACHSA-N	422.474	1.603	30	40	HDEB	
COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N(C)C2(C#N)CCCCC2)c1	6108827	QPDVJHGNFWYCGZ-UHFFFAOYSA-N	417.462	1.662	30	40	HDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2cccc(Br)c2)c1=O	6112918	GSYOHWIYZSCSCM-UHFFFAOYSA-N	406.236	1.189	30	40	HDEB	
CNc1ccc(S(=O)(=O)NC)cc1NS(=O)(=O)Cc1ccc(C#N)cc1F	97165704	HPRMNMMQSSSYJL-UHFFFAOYSA-N	412.468	1.589	30	40	HDEB	
CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1sccc1C#N	13148275	LSSBXHFSRMJFLL-OAHLLOKOSA-N	419.484	1.488	30	40	HDEB	
CCOc1ccc(NC(=O)Cn2cnc(C#N)n2)cc1S(=O)(=O)N1CCCCC1	14144213	JYERUXOAFLRFMZ-UHFFFAOYSA-N	418.479	1.362	30	40	HDEB	
C#CCOc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)cc1OC	408816520	UBKNZCCVMAAFAY-UHFFFAOYSA-N	407.220	1.904	30	40	HDEB	
COCCNC(=O)c1ccc(Cl)c(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1	6918158	BQDOKYRYLXVRIN-CHWSQXEVSA-N	403.913	1.206	30	40	HDEB	
COc1ccc(C)cc1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	8303284	FDZFSWGBTJXAIN-UHFFFAOYSA-N	413.499	1.951	30	40	HDEB	
NC(=O)CCn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21	250531341	LHRSBOJCPXFDFM-SZCOZXEOSA-N	402.454	1.904	30	40	HDEB	
C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CCN2CCCCC2)n(C)c1=O	10336547	YXMLBCHIMGNQRQ-INIZCTEOSA-N	413.526	1.716	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	13557336	SXFLGAJDTFDFCV-ORQRPPJRSA-N	414.480	1.330	30	40	HDEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccnc1	20229424	QTBXNPYIEKDFCG-IBGZPJMESA-N	409.442	1.993	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S	5065956	GEUQCOIHFQBKFH-GDNBJRDFSA-N	416.528	1.789	30	40	HDEB	
NC(=O)COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409408484	QWLKCWZXKPYCFO-VUKUWZNJSA-N	418.247	1.454	30	40	HDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(OC)cc2OC)cc1	12983148	BWVOEGBZFVFCNX-UHFFFAOYSA-N	402.472	1.888	30	40	HDEB	
Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1	14245032	NPVNGOPDCYGFMI-AWEZNQCLSA-N	417.491	1.497	30	40	HDEB	
CC(C)(C)N/N=C(C(/O)=N/c1n[nH]c(=S)[nH]1)\[C@@H]1C(=O)Nc2ccccc2[S@@]1=O	17211598	OXMMNWQZXAMBFO-UXAHXSHZSA-N	421.508	1.928	30	40	HDEB	
CCCCN1C(=O)/C(=N/NC(=S)NCCCN2CCOCC2)c2ccccc21	21274161	XJCBWGGRZQBMOE-RELWKKBWSA-N	403.552	1.724	30	40	HDEB	
CCOC(=O)C[N+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	100767968	HCECXNKBMVAQIW-AJDRWWRRSA-N	413.538	1.632	30	40	HDEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	408590321	OYQSCZQUCKHTNH-JITGYQMGSA-N	410.430	1.963	30	40	HDEB	
N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)CC2CC2)cc1	1525466746	SFBCMQLXKCJVER-UHFFFAOYSA-N	415.475	1.554	30	40	HDEB	
Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	4813148	SJWNHNFXXFQFTJ-WSDLNYQXSA-N	404.430	1.634	30	40	HDEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN([C@@H]3CCC[C@@H](C)[C@H]3C)CN2)cc1	19332675	XQHQCJWXMUFBMZ-HBUWYVDXSA-N	407.540	1.924	30	40	HDEB	
Cc1nn(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(C)c1[N+](=O)[O-]	34863250	NTWCLFGYTGLSBF-UHFFFAOYSA-N	420.451	1.517	30	40	HDEB	
C=CCNC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O	56949940	VZADAAUFQWKJON-UHFFFAOYSA-N	401.438	1.782	30	40	HDEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(OC)cc2OC)n1	2733156	BPKZBPCMFVDIAU-DJKKODMXSA-N	402.436	1.910	30	40	HDEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCO)cc1	102705976	OMMLTKZFOMCMBB-SELCWUDQSA-N	411.410	1.896	30	40	HDEB	
C#CCOc1ccc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc1Br	409216450	IJOAOOYRLXZLDU-WQLSENKSSA-N	409.261	1.692	30	40	HDEB	
Cc1nn(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c(C#N)c1C	12853066	ZGPLEXTUKKGTDI-UHFFFAOYSA-N	421.379	1.848	30	40	HDEB	
C=CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1	56945700	IEVLEKFTOXLRJR-GOSISDBHSA-N	400.454	1.700	30	40	HDEB	
C#CCn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(S(N)(=O)=O)ccc21	100875549	UJDNGJOWCRGTOX-ZZEZOPTASA-N	401.469	1.733	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	105349805	SBUZTPLJWLNWOQ-IZYPFPKKSA-N	410.517	1.471	30	40	HDEB	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)N[C@H]3CCS(=O)(=O)C3)o2)c1	26967878	PIJAXKCAYLAJHJ-UWONZBIMSA-N	408.461	1.840	30	40	HDEB	
O=S(=O)(N=C1NCN(Cc2cccc(F)c2)CN1)c1cccc2nsnc12	40387484	ILWSNPDGOKZJIY-UHFFFAOYSA-N	406.468	1.485	30	40	HDEB	
O=C1C(=C2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)C(=O)c2ccccc21	100507113	BFMFFUUIJDKFMW-CPUCHLNUSA-N	402.362	1.182	30	40	HDEB	
C=CCN(CC=C)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	4861020	HMKJFKCZFHPOJI-UHFFFAOYSA-N	416.507	1.264	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2CCOc1ccccc1	5356373	UQPYGRMHNIPLOH-LPYMAVHISA-N	405.418	1.343	30	40	HDEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(Cc3ccccc3)CC2)[C@H]1O	12483526	QEPSUPKAWZVVHR-SSSFQFABSA-N	401.507	1.280	30	40	HDEB	biogenic,in-vitro
COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	100937516	PRWSMYRCUIFQAY-RUIRWZRLSA-N	412.489	1.552	30	40	HDEB	
NC(=O)CCn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccccc21	250531347	LHRSBOJCPXFDFM-WFVGKKJOSA-N	402.454	1.904	30	40	HDEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCC(=O)O	408900996	BKIPHEYHJSIJPW-NTEUORMPSA-N	416.455	1.700	30	40	HDEB	
CN1CCc2c(C#N)c(SCC(=O)N3CCCC3)nc(N3CCOCC3)c2C1	13655762	SHZCTNFFWYUSRX-UHFFFAOYSA-N	401.536	1.492	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	101317263	YXXXZIUCEFYEBK-VPRNNGAHSA-N	402.881	1.806	30	40	HDEB	
C[C@@]1(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1(Cl)Cl	23156300	WFOZTHPRLFDNHL-HNNXBMFYSA-N	402.303	1.975	30	40	HDEB	
COC(=O)[C@@H]1C[C@H](C(=O)OC)CCN1CC(=O)N(C)Cc1cc(C#N)ccc1F	108386199	LNCOTFKEUSYJIK-PBHICJAKSA-N	405.426	1.082	30	40	HDEB	
C=CCNC1=S=CC([C@]2(C)C[C@@]3(C[C@@H](COCCC(C)C)OC3=O)C(=O)O2)=N1	101832994	AMIFYYUDXBDLBX-PNHOKKKMSA-N	408.520	1.910	30	40	HDEB	
N#Cc1cccc(C(=O)N2CC3(C2)[C@H](COCc2cccnc2)CCS3(=O)=O)c1	306144656	ZLEYQVKNTLAEBG-IBGZPJMESA-N	411.483	1.799	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	5307502	YXXXZIUCEFYEBK-GXWWUJSJSA-N	402.881	1.806	30	40	HDEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1ccncc1	102750098	WKZWWRODKCKGHT-LFVOPCPISA-N	408.458	1.621	30	40	HDEB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	118915357	ODJLBQGVINUMMR-MBWFKEDYSA-N	404.503	1.898	30	40	HDEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OCC	408594683	UVSVGPNUCNDSJK-WUXMJOGZSA-N	423.219	1.837	30	40	HDEB	
CN1CCN(c2cnn([C@@H]3CCCN(C(=O)c4sccc4C#N)C3)c(=O)c2)CC1	583621473	QGCJHRPVJHZLPT-MRXNPFEDSA-N	412.519	1.406	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCNCCO)[C@H]1c1cccc(O)c1)c1ccc(F)cc1	19933462	PDGSXNRFHYEIHS-SFHVURJKSA-N	400.406	1.692	30	40	HDEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H]1COc2ccccc2O1	35728645	JHNUCKFXIRLTMC-KRWDZBQOSA-N	401.444	1.936	30	40	HDEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(F)cc1	102696748	QMSVAIGRYCDVIZ-WOOAAIBNSA-N	411.433	1.975	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccnc1)c1cccc([N+](=O)[O-])c1	9374222	YUMYCNNOBAPYPF-QGZVFWFLSA-N	413.386	1.577	30	40	HDEB	
CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1=O	10852414	KUYATPGMGRKSFE-UHFFFAOYSA-N	420.425	1.921	30	40	HDEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(F)cc1	102858481	ODZIGACSOZZZTR-LFVOPCPISA-N	411.433	1.975	30	40	HDEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O	9385002	RSGJDGCYCMORSW-SZFUDVHCSA-N	420.510	1.721	30	40	HDEB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C#N)c1	11906424	UFDKCGIFONBILT-UHFFFAOYSA-N	405.457	1.734	30	40	HDEB	
CC1=NN(C(N)=S)C(=O)/C1=N/Nc1ccc(I)cc1C	100527693	ORSCTFRUJZPQPU-MHWRWJLKSA-N	401.233	1.829	30	40	HDEB	
O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)N1CCCS	8741090	JEBMRUPFUNFZPZ-KBXCAEBGSA-N	404.448	1.504	30	40	HDEB	
CN(CCC#N)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1	9418795	IZZGRUIXIGGFHV-INIZCTEOSA-N	418.519	1.586	30	40	HDEB	
CCN(C(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1	12753931	NGSUXYYJDHUJDT-SQWLQELKSA-N	408.476	1.293	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COc2ccccc2F)CC1	3350594	AGHLLXOYSOHGGB-UHFFFAOYSA-N	403.435	1.609	30	40	HDEB	
COC(=O)[C@@]1(CC(=O)C(c2ccccc2)c2ccccc2)NC(=S)NC(=O)[C@@H]1C#N	5567201	CNVBNMXZQUMWIL-AOMKIAJQSA-N	421.478	1.834	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)c1	12873683	DHYMSLTZGRTXSM-UHFFFAOYSA-N	413.407	1.767	30	40	HDEB	
COCCN(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)S(C)(=O)=O	16942614	UUBMMQUHMZKNLT-HNNXBMFYSA-N	404.488	1.705	30	40	HDEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCn1nc(-c2ccco2)ccc1=O	38490259	YNOQWNCMEFTSTJ-UHFFFAOYSA-N	411.805	1.783	30	40	HDEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccnc2)cc1	102896462	YMNWTBBVVPZAPX-LFVOPCPISA-N	412.442	1.911	30	40	HDEB	
CCOC(=O)C[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@@H]4[C@H]1C[C@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	103712879	HCECXNKBMVAQIW-WSZVFDAPSA-N	413.538	1.632	30	40	HDEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc(F)cc1	104195237	VXRJVNSRAQFJCD-WOOAAIBNSA-N	411.433	1.975	30	40	HDEB	
O=C(NCc1ccccn1)c1cccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1	6738973	DQQXNQFSNCBGJB-HZPDHXFCSA-N	402.501	1.501	30	40	HDEB	
CCNC(=O)/N=C(/Nc1nc(C)cc(C)n1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	10382039	TXAQMJXJKDPGFB-CVEARBPZSA-N	409.494	1.872	30	40	HDEB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2[C@H]3C[C@H]([C@@H](O)[C@@H]3C#N)[C@H]2C1=O	12338443	RNNBASYIIGLKNY-WNOCVFFISA-N	414.771	1.857	30	40	HDEB	
C[C@H]1C[C@@H](C)CN(C(=O)C[N+]23CC[N+](CC(=O)N4C[C@@H](C)C[C@@H](C)C4)(CC2)CC3)C1	13131672	DSJCKQWXSCOIOJ-QSMRXADQSA-N	420.642	1.656	30	40	HDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(C)n1	102742903	CLLCIRNLWCRLED-YDJIHCHBSA-N	422.485	1.847	30	40	HDEB	
COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O	409345870	LSDDGKYAWFGHID-NSHDSACASA-N	412.358	1.833	30	40	HDEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4c3cnn4C)CC2)CC1	1889119476	UHESYFUKPQTSTQ-UHFFFAOYSA-N	411.554	1.378	30	40	HDEB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1	19399839	XLTWANILCTXONW-LJQANCHMSA-N	406.467	1.584	30	40	HDEB	
N#C[C@H](C(=O)NCc1ccncc1)c1nnc(N2CCOCC2)n1-c1ccccc1	95455119	SBIPFQHFAVTHEB-SFHVURJKSA-N	403.446	1.422	30	40	HDEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCOC)C2=O)cc1OC	409208851	AMZZWINLPLENMM-ATVHPVEESA-N	418.471	1.896	30	40	HDEB	
Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1C	8036642	DJURZWMMGMRFMS-IBGZPJMESA-N	409.508	1.570	30	40	HDEB	
C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1[C@@H]1CCS(=O)(=O)C1	21999423	ZAPBLMCXRMUTSD-CXAGYDPISA-N	411.553	1.513	30	40	HDEB	
C=CCNC(=O)CN1CCN(Cc2nc(N)c3c4c(sc3n2)CCCCC4)CC1	22013946	SYBMOEAHPRSINJ-UHFFFAOYSA-N	414.579	1.962	30	40	HDEB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C#N)[C@H]1c1ccccc1	1057472	YSKCBOLOLWEQPF-XUDLPTGHSA-N	415.474	1.511	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1	13720498	KTBBTFFBVPGNCI-QGZVFWFLSA-N	400.435	1.530	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	5490202	ZPDDKTAKLGEGJV-GHBQHLJCSA-N	402.881	1.806	30	40	HDEB	
C=CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)N1CCOCC1	13955993	RTBSEUOZRUTYQU-UHFFFAOYSA-N	408.509	1.053	30	40	HDEB	
CCCCCCCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C	19367494	VLNDZHAXICSIIH-UHFFFAOYSA-N	404.559	1.542	30	40	HDEB	
COc1ccc(S(=O)(=O)NCCC(=O)N(CCC#N)Cc2ccco2)cc1OC	58171156	SBCWAIHEMIXKPR-UHFFFAOYSA-N	421.475	1.908	30	40	HDEB	
COc1ccc(C(=O)OCC(=O)N(C)CCC#N)cc1S(=O)(=O)N1CCCC1	2642794	JBAPLXURDIRUQW-UHFFFAOYSA-N	409.464	1.009	30	40	HDEB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(C#N)cc1	4286644	RFFNPGVXVKHSRQ-YVEFUNNKSA-N	408.863	1.983	30	40	HDEB	
COc1cccc(NC(=O)Cc2nnc(SCC(=O)/N=C3/NCCS3)n2C)c1	9263959	MBUGYDIIHUBHAU-UHFFFAOYSA-N	420.520	1.316	30	40	HDEB	
N#Cc1c2n(c(=O)n(CC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)c1=O)CCC2	9914281	DFIBHJCZSHTULH-LJQANCHMSA-N	424.457	1.934	30	40	HDEB	
C=CCNC(=S)Nc1cccc(NC(=O)C[C@H](C(=O)O)N2CCN(C)CC2)c1	22593116	APMFVFZGSFTMOU-MRXNPFEDSA-N	405.524	1.188	30	40	HDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)cc1	31175894	HCXAJVOAFQGQEE-UHFFFAOYSA-N	411.483	1.502	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	105348619	NUCJUNLGIPQTEI-HRZXJQLMSA-N	408.501	1.670	30	40	HDEB	
O=C(O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409405401	GYJRHPBUYRXVFY-FCIDVOKBSA-N	419.777	1.853	30	40	HDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc2c(c1)OCO2	4291679	VOZBXEINDVPKIV-MRXNPFEDSA-N	411.414	1.373	30	40	HDEB	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@H](O)[C@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	5341517	COBQTOZVOKAIHU-YMIATWCVSA-N	418.442	1.231	30	40	HDEB	
CCN(CC)CCOc1ccc(/C=N/Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1	5424089	OQYWEYDUXUVDNG-FYJGNVAPSA-N	413.482	1.127	30	40	HDEB	
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1=S	5540422	OOIZQMMAUYMGCV-JZAWBGDQSA-N	408.863	1.382	30	40	HDEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@@H]3C[C@@H]12	22792258	DCMSSKJGUVGMJI-UKPGDCENSA-N	406.567	1.927	30	40	HDEB	
COc1cccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCOCC2)c1	23107102	OLRSQILJYZWFAY-FQEVSTJZSA-N	408.458	1.695	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1	13690587	YFHJEQCVUFXTLA-SFHVURJKSA-N	414.462	1.920	30	40	HDEB	
CS(=O)(=O)N1CCC(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)CC1	90610471	OWJMLDVNZKIKEL-UHFFFAOYSA-N	418.437	1.875	30	40	HDEB	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	958317934	LQQVURUBFJKELJ-AUQCOVCCSA-N	422.474	1.605	30	40	HDEB	biogenic,in-vitro
O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1O	14920265	TUXQJCBHQRLPGA-XDHOZWIPSA-N	414.426	1.368	30	40	HDEB	
CC#CCn1c(N(C)C)nc2c1c(=O)n(Cc1nc(C)c3c(n1)CCCC3)c(=O)n2C	299754515	BMGBKSVFGIBLRV-UHFFFAOYSA-N	421.505	1.012	30	40	HDEB	
COC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OS(=O)(=O)c1ccc(C)cc1	255975303	GWIBCLYQHGMNAQ-LJISPDSOSA-N	402.421	1.728	30	40	HDEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC	408591805	KNZOKBQWHRBJSP-VZUCSPMQSA-N	409.192	1.447	30	40	HDEB	
COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1	409067398	XZAISPOPNUEULY-DJKKODMXSA-N	403.420	1.788	30	40	HDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c(C)n1	13724191	XKZFBEXYQZYRMD-SFHVURJKSA-N	412.446	1.597	30	40	HDEB	
COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCC(=O)N(C)CCC#N)nc2c1	14232382	NFRDZNDBJRBSJN-LBPRGKRZSA-N	418.475	1.028	30	40	HDEB	
O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)NC[C@H]1CCCO1	19855771	HODDSEFWZFKALX-MNOULKQQSA-N	417.487	1.673	30	40	HDEB	
COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)Nc3cccc(F)c3)N2)cc1OC	71279116	AAQAKKYNIQCCMB-XHADFYDMSA-N	413.409	1.650	30	40	HDEB	
COc1ccc(S(=O)(=O)N(N=C(C)C)[C@@H]2CCS(=O)(=O)C2)cc1N[C@@H](C)O	575426100	MOIPJIDVJFBVKZ-CHWSQXEVSA-N	419.525	1.019	30	40	HDEB	
COc1cc(C#N)ccc1OCC(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	12894417	MVTGWPIEHZXURQ-JKSUJKDBSA-N	408.476	1.140	30	40	HDEB	
COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(NC(C)=O)cc3)NC2)cc1	19330229	HOPMIZRSLBWUQU-UHFFFAOYSA-N	417.491	1.308	30	40	HDEB	
N#Cc1ccc(NC[C@@H]2CC[C@]3(COCCN(C(=O)CC4(O)CCC4)C3)O2)nc1	247744444	OUMKHDALEVCSSV-UWJYYQICSA-N	400.479	1.447	30	40	HDEB	
C[C@H]1C[C@]12C(=O)C1=C(C(=O)[C@@H]2O)[C@@]2(C)CCC[C@](C)(CC(=O)O)[C@@H]2[C@H](O)[C@H]1OC=O	4268253	ADTJBXOQJVMRCY-KGSUVLHWSA-N	420.458	1.025	30	40	HDEB	
CO[C@H]1OC[C@@H](O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4919061	LGUTVFONGATMMZ-RMJJICAUSA-N	422.455	1.658	30	40	HDEB	
COc1ccccc1CN1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	9488496	NRDJKVXKBQPVOZ-ADOJXBPXSA-N	412.489	1.157	30	40	HDEB	
N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1	12030866	UMQLNELTRYEIRI-KRWDZBQOSA-N	404.469	1.771	30	40	HDEB	
O=C(CN1CCOCC1)NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1	19341868	FOXUMGRMJSPWRI-UHFFFAOYSA-N	410.518	1.933	30	40	HDEB	
COc1ccc(CN2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318366	MOCAGCLXZQXHKP-NIQMNWOISA-N	412.489	1.157	30	40	HDEB	
COc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)nn1	408538267	ZSHKBCCYWUTJAE-NSHDSACASA-N	418.207	1.849	30	40	HDEB	
CC(=O)Nc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	5006031	XJEMLFZLCKPRBG-KGENOOAVSA-N	410.482	1.713	30	40	HDEB	
N#Cc1ccc(-c2ccc(Cl)cc2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1=S	5540411	OOIZQMMAUYMGCV-UTSKFRMZSA-N	408.863	1.382	30	40	HDEB	
O=S(=O)(N=C1NCN(Cc2cccnc2)CN1)c1ccc(Br)cc1	19959323	XAUNAJMRGQAHPY-UHFFFAOYSA-N	410.297	1.499	30	40	HDEB	
N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc2ccccc12	19961485	FSXYFJHBFDZGJF-SJORKVTESA-N	401.426	1.983	30	40	HDEB	
CC1(C)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O	49595328	OFZDYJVARHZEAY-UHFFFAOYSA-N	416.488	1.971	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	101316359	MXPIHTOQQXTDFM-OIHRWXRTSA-N	404.897	1.596	30	40	HDEB	
CN(CCC#N)C(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12	4547190	OAEOIUIDUQACIO-UHFFFAOYSA-N	404.426	1.974	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]([C@@H]3COC(=S)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4933585	UVSKQGNPXXIGDE-LXFSFDBISA-N	416.473	1.646	30	40	HDEB	
C[C@H](C(=O)NCc1ccco1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	32753393	ZHRITTRARCMXCC-OAHLLOKOSA-N	402.476	1.162	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	100937431	NZDGXLZOCFCUAQ-ZZJCVSNXSA-N	416.908	1.802	30	40	HDEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H](C)C(N)=O)C[C@H]1C)C2=O	604405702	URQIGPIXVKCXMU-MGOSUKFUSA-N	408.838	1.627	30	40	HDEB	biogenic
N#C[C@@H](C(=O)C(=O)NCCCNC(=O)C(=O)[C@H](C#N)c1ccccc1)c1ccccc1	1622642	YNKPRQXUJNCTDR-RTBURBONSA-N	416.437	1.362	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	9383202	ISHJBMAYGMMJFR-KCSHYBADSA-N	420.871	1.945	30	40	HDEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCOCC1	12421110	QDHLWPNFFJNHLV-UHFFFAOYSA-N	404.448	1.071	30	40	HDEB	
C=CCc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1O	41077770	KVIALTRVXYIHLH-WGAGLLEQSA-N	420.472	1.751	30	40	HDEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)OC)c(OC)c1	6594446	ZYJGVIVLDJTINV-REZTVBANSA-N	404.286	1.827	30	40	HDEB	
COc1ccccc1CN1CNC(=NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1	40387027	XOGODXMSJSZGPB-UHFFFAOYSA-N	420.491	1.367	30	40	HDEB	
C=CCN1C(=O)[C@H]2C(c3ccc(OCC(N)=O)cc3)=NN(c3ccccc3)[C@H]2C1=O	101232488	LVPSURKFZUFVRY-AZUAARDMSA-N	404.426	1.315	30	40	HDEB	
Cc1cnc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)nc1	1889131791	CHTTWRDMOLQURC-UHFFFAOYSA-N	406.534	1.991	30	40	HDEB	
NS(=O)(=O)c1ccc(/N=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1	1786981	YXFKDCJDMPTURU-RGVLZGJSSA-N	405.457	1.992	30	40	HDEB	
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5956085	QPMPADMFJMVFQR-OBVSXPTNSA-N	422.890	1.690	30	40	HDEB	
O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)c(S(=O)(=O)N2CCOCC2)c1	9443917	PIBKDRFHWOZXHE-WOJGMQOQSA-N	422.419	1.473	30	40	HDEB	
N#Cc1nccnc1N1CCC(CNC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1	206603469	CFIIJNSCGYJHOF-KRWDZBQOSA-N	404.474	1.734	30	40	HDEB	
COc1cc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)ccc1O	869143	QEMWMBCBKAGCNR-HNNXBMFYSA-N	403.394	1.953	30	40	HDEB	
C=CCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12	2296577	FSWKZVZCODRFOE-UHFFFAOYSA-N	422.470	1.719	30	40	HDEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(=O)O)cc1)C1=C(N2)c2ccccc2C1=O	3646260	XLKNPAGEJYZBDW-AWEZNQCLSA-N	401.378	1.937	30	40	HDEB	
CN(C)c1ccc(NC(=O)CSc2sc3c(=O)[nH]c(=O)[nH]c3c2C#N)cc1	4973787	PJFZTFLATDSNDK-UHFFFAOYSA-N	401.473	1.946	30	40	HDEB	
N#Cc1ccc(-c2ccc(OCC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1	8183977	HCMNCGHEKWTJIB-QGZVFWFLSA-N	413.455	1.617	30	40	HDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	12631630	FQFIYXMZKBXVSF-QWRGUYRKSA-N	419.459	1.597	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2nnc(-c3cccs3)n2)CC1	25665744	PRJFBIMJNHFWAY-UHFFFAOYSA-N	415.504	1.237	30	40	HDEB	
C=CCN1/C(=N\C(=O)Cc2ccc(OC)c(OC)c2)S[C@H]2CS(=O)(=O)C[C@H]21	101225046	HFLKWFOKJKCMQY-HZXHBTMASA-N	410.517	1.529	30	40	HDEB	
CCOc1ccc(S(=O)(=O)N2CCN(/C(S)=N\C[C@@H]3CCCO3)CC2)cc1	6334834	GCRJJAZVJNLTPD-INIZCTEOSA-N	413.565	1.856	30	40	HDEB	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)c1ccc(COc2ccccc2C#N)o1	72314235	KDJAESFHLGJNKB-OAHLLOKOSA-N	403.460	1.884	30	40	HDEB	
COc1nc(N/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)nc(N2CCOCC2)n1	6136018	IKEOHEULTDZSOP-WOJGMQOQSA-N	402.415	1.137	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3)n2Cc2ccc(F)cc2)n(C)c1=O	9057699	WKHTTYLHGQCDSX-FOKLQQMPSA-N	422.420	1.773	30	40	HDEB	
Cc1oc(-c2nc(C#N)c(N(C)C3CCN(C)CC3)o2)cc1S(=O)(=O)N(C)C	40268159	FPEAHBGBLOTYIL-UHFFFAOYSA-N	407.496	1.895	30	40	HDEB	
CN1CCN(CC#CCOC2CCN(C(=O)c3ccc4nsnc4c3)CC2)CC1	1888868570	JCDCMXJRWJVKCY-UHFFFAOYSA-N	413.547	1.563	30	40	HDEB	
O=[N+]([O-])c1ccc(O)c(/C=N\N2CCN(/N=C\c3cc([N+](=O)[O-])ccc3O)CC2)c1	4990756	CNNJROHGOFQMMF-YZLQMOBTSA-N	414.378	1.900	30	40	HDEB	
CCN(Cc1ccc(C#N)cc1F)C(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	48235109	ROSVGLNFDVOTDT-JKSUJKDBSA-N	407.467	1.081	30	40	HDEB	
CN1CCN(CC#CCOC2CCN(Cc3nnc(C(F)(F)F)o3)CC2)CC1	1889098690	ROGURTCCGKQFOR-UHFFFAOYSA-N	401.433	1.320	30	40	HDEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1	16662891	LFGXNWMCCCPHDV-DQVIVYRFSA-N	414.483	1.540	30	40	HDEB	
COc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	58823324	ZVYIWTTWRPZBRE-RQZCQDPDSA-N	410.433	1.538	30	40	HDEB	
C#CCOc1ccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)cc1OC	72324636	QKQBSFPIBYXQSM-OAHLLOKOSA-N	402.399	1.943	30	40	HDEB	biogenic
COC(=O)[C@H]1CCN(CC(=O)N(C)Cc2cc(C#N)ccc2F)[C@H](C(=O)OC)C1	108386202	LNCOTFKEUSYJIK-YOEHRIQHSA-N	405.426	1.082	30	40	HDEB	
N#Cc1cccnc1N1CCN(C[C@H](CC(=O)NCc2ccccc2)C(=O)O)CC1	71279676	RCHAPXSZXTUEHV-IBGZPJMESA-N	407.474	1.483	30	40	HDEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(O)c(OC)c1	102002781	BBCOINOLRRIEDE-IWQHBPENSA-N	418.442	1.899	30	40	HDEB	
CC(C)(C)OC(=O)N[C@H](CC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1	103651468	TXDSPBVBULXZBT-CQSZACIVSA-N	420.418	1.620	30	40	HDEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)c2ccccc2)cc1	5209169	AGXBFYMSCWRTTB-UXHMZNKVSA-N	418.457	1.911	30	40	HDEB	
N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)c4ccc5c(c4)OCCO5)C[C@H]3C2)nc1	1888906735	FCIQSRUEXLCEJZ-IYBDPMFKSA-N	412.471	1.481	30	40	HDEB	
COC(=O)c1cc(/N=N/c2c(C)c(C#N)c(=O)n(CCO)c2O)cc(C(=O)OC)c1	8438144	JAGSMXGMRNGBCL-QURGRASLSA-N	414.374	1.715	30	40	HDEB	
CO/N=C(\C(=O)NN1CC(=O)S[C@H]1c1ccco1)c1csc(NC(C)=O)c1	8925914	XRGNWWQJDIZTHM-UYPHOHSBSA-N	408.461	1.955	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	9580737	GZVCXLPGRKDZGE-DDGKQPTKSA-N	419.322	1.697	30	40	HDEB	
CN1C(=O)c2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)cc2C1=O	22963605	MVCLKHOZHJYJFI-UHFFFAOYSA-N	412.427	1.043	30	40	HDEB	
C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccccc3C(=O)OC)c(=O)c21	49006582	VYWMDOAYRSBEQJ-UHFFFAOYSA-N	414.443	1.293	30	40	HDEB	
CN(C1CN(c2nccnc2C#N)C1)S(=O)(=O)c1ccc(Br)s1	1775974183	XVNZZBZPJQJQMJ-UHFFFAOYSA-N	414.310	1.682	30	40	HDEB	
Oc1ccc(Cl)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	4199282	VZEFARYIGDSIAK-UDWIEESQSA-N	419.873	1.350	30	40	HDEB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(N)=O)cc(Br)c1OCC#N	408985310	LISBQCYJKDLLRM-LBPRGKRZSA-N	411.281	1.638	30	40	HDEB	
C=CCCCCN(C)C(=O)[C@@H]1C[C@H](O)C[C@@H]1C(=O)N[C@@]1(C(=O)OCC)C[C@@H]1C=C	504044713	NSTKOMXWIKNEJZ-CDNTWCJUSA-N	406.523	1.812	30	40	HDEB	
N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1	9632531	ITEXMIHAFXXGBJ-UHFFFAOYSA-N	421.425	1.748	30	40	HDEB	
Cc1nnc(/N=C(\O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)s1	24097156	JBJOMDPDUYLXRP-UHFFFAOYSA-N	406.493	1.313	30	40	HDEB	
C=CCN1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	32504453	LIHTYVDHEMJNEQ-CGXJIKNUSA-N	403.526	1.184	30	40	HDEB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CO/N=C/c2ccc3c(c2)OCO3)c1	7016344	OYFRDHVJUQVUGC-VXLYETTFSA-N	405.432	1.655	30	40	HDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c(C)n1	13724901	GMUSXUCPMYNTAH-IBGZPJMESA-N	423.473	1.399	30	40	HDEB	
CCCCCCCn1c(CN2CCN(CC)CC2)nc2c1c(=O)n(C)c(=O)n2C	22027115	ULYAOFFUVUQXQN-UHFFFAOYSA-N	404.559	1.542	30	40	HDEB	
COc1cc(OC)c(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310212	UIVMBJFYABENGT-PHIFWMLVSA-N	404.897	1.979	30	40	HDEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	101312266	ZEJOZMGFQYMJCG-DRYFDLRVSA-N	414.306	1.964	30	40	HDEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1	4596997	REYRJCMBULXYSH-WSDLNYQXSA-N	404.430	1.926	30	40	HDEB	
COc1ccc(C)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	5489637	IRLJJDBCLKVADP-ADOJXBPXSA-N	412.489	1.470	30	40	HDEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1	9009445	GIZRRFKBHAEGOL-LFVOPCPISA-N	409.442	1.836	30	40	HDEB	
CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCC(=O)NCCC#N)c1	21578419	WLLYMJJYCPNKRW-UHFFFAOYSA-N	422.507	1.114	30	40	HDEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc(O)cc1	9138510	QDGKSWUZAYDSKG-LDADJPATSA-N	406.420	1.767	30	40	HDEB	
N#Cc1cn(C2CC2)c(=O)n(CCS(=O)(=O)c2ccc(Br)cc2)c1=O	31458451	SZZNVDGVWSSNSN-UHFFFAOYSA-N	424.276	1.453	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	101308549	OOKPZKSDHRRHNT-MCCYATKPSA-N	408.423	1.953	30	40	HDEB	
CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)/N=C1/NCCS1	4736564	DUSYJOLRQAABCV-UHFFFAOYSA-N	418.548	1.848	30	40	HDEB	
Cn1c(N/N=C/c2cccnc2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C	8559866	BPBNNNMFDNCYEG-FOKLQQMPSA-N	407.409	1.462	30	40	HDEB	
C=C1C(=O)[C@@]23C[C@@H]1C[C@@H](O)[C@@H]2[C@]1(CCC[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	8653381	BUJZGALXYNSLEB-YDLRKFKESA-N	404.459	1.610	30	40	HDEB	
CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)COc1ccccc1C#N	23718776	JOJAILVRRZQFCT-UHFFFAOYSA-N	406.486	1.740	30	40	HDEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	118931955	UMQURTAEYRUJOD-FSSWIGQTSA-N	420.502	1.467	30	40	HDEB	
Cc1cc(N2CCOCC2)nc(N2CCN(c3nc4sccn4c3C#N)CC2)n1	2086889599	ZMRLUOXWWXRGHP-UHFFFAOYSA-N	410.507	1.529	30	40	HDEB	
C=CCn1c(SCC(N)=O)nc2ccc(I)cc2c1=O	2255036	LXEORKPHLLYAMR-UHFFFAOYSA-N	401.229	1.765	30	40	HDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c(C)n1	13724188	XKZFBEXYQZYRMD-GOSISDBHSA-N	412.446	1.597	30	40	HDEB	
C=CCCCCN(C)C(=O)[C@@H]1C[C@H](O)C[C@@H]1C(=O)N[C@]1(C(=O)OCC)C[C@@H]1C=C	504044712	NSTKOMXWIKNEJZ-AISJGGJLSA-N	406.523	1.812	30	40	HDEB	
COCCNC(=O)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)C2(C#N)CCCC2)C1	1614940366	AQWWZYSXUFRQFL-FQEVSTJZSA-N	414.510	1.293	30	40	HDEB	
CCOC(=O)C1=C(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)NC(=O)N[C@H]1C	9112537	MZMAXFDWQDTOGD-NSHDSACASA-N	412.402	1.926	30	40	HDEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n1	9466492	CHBKMDLNYVWRDR-LLVKDONJSA-N	423.428	1.797	30	40	HDEB	
CN(CC(=O)Nc1ccccc1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	11625527	IFXMTWYQIRKFRU-UHFFFAOYSA-N	404.430	1.114	30	40	HDEB	
NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccco2)CC1	59488656	VVFRDYANXBSBBS-YBFXNURJSA-N	421.435	1.520	30	40	HDEB	
C=CCn1c(N2CCN(C(=O)COC)CC2)nc2sc3c(c2c1=O)CCCC3	12390962	IOLHVKASSLHDSU-UHFFFAOYSA-N	402.520	1.818	30	40	HDEB	
CN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1	20024925	RMPULVLSYIHHQO-UHFFFAOYSA-N	411.483	1.503	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314160	URKQCMABCFNQNR-MQINBFPNSA-N	414.480	1.678	30	40	HDEB	
C=CCn1c(C)c(C)n2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12	4912436	LXCOAAQAEDPNQT-UHFFFAOYSA-N	421.457	1.696	30	40	HDEB	
CCCCCCn1c(N/N=C2\C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	6187065	ZLJYHDNDMXHXNV-UHFFFAOYSA-N	409.450	1.772	30	40	HDEB	
COC(=O)[C@@H]1[C@H](C)[C@]1(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	6588575	LBINTKZVSNAFLM-AXHNFQJDSA-N	405.476	1.749	30	40	HDEB	
Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=S)NCc2ccco2)c1O	9944295	IOGIFACKSKXVGD-REZTVBANSA-N	400.353	1.296	30	40	HDEB	
COc1c([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])cc2c(c1OC)OCO2	100255160	VKSJEAMPPSJXCP-PWSUYJOCSA-N	420.378	1.233	30	40	HDEB	
COc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1O	4675915	KMKMNLHONVFTSO-KGENOOAVSA-N	414.466	1.310	30	40	HDEB	
CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O	35126872	BLPOCVRSJNSODC-LVSMMTLPSA-N	414.458	1.711	30	40	HDEB	
N#CCCn1c(SCC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)nc2ccccc21	9634378	FMJRZPXNCCPPNB-LBPRGKRZSA-N	421.504	1.055	30	40	HDEB	
C=CCNC(=O)NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	21762887	WQNQSOMSMLYLFJ-UHFFFAOYSA-N	414.384	1.872	30	40	HDEB	
O=C(NCC#CCN1CCOCC1)[C@H]1CC(=O)N(c2cccc(Br)c2)C1	90590645	WAPSAAHBYAKQGL-HNNXBMFYSA-N	420.307	1.254	30	40	HDEB	
C[C@H]1C[C@@]2(O)[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	118923402	JIXAKIBJVLZNKU-RWUBGXOSSA-N	410.482	1.091	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	33918267	FGHHYGLRTWXEOP-WGBWZPIMSA-N	420.458	1.762	30	40	HDEB	
N#CCCN1CCN(c2c(NC3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1	101696212	IPWIVTXLHXDHPB-UHFFFAOYSA-N	407.518	1.395	30	40	HDEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)[C@@H]4CC(=O)N(c5ccccc5)C4)C[C@H]3C2)nc1	1888890804	KARIDQVLWVAWDH-QRVBRYPASA-N	401.470	1.901	30	40	HDEB	
C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1	12808191	RBCJJNWJGGRRJP-QWHCGFSZSA-N	419.434	1.935	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299082	ZPDDKTAKLGEGJV-QIDLRVTFSA-N	402.881	1.806	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317264	YXXXZIUCEFYEBK-QIDLRVTFSA-N	402.881	1.806	30	40	HDEB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](O)[C@H]3C#N)[C@H]2C1=O	103047775	RNNBASYIIGLKNY-QRYMADOESA-N	414.771	1.857	30	40	HDEB	
Cc1cccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1	2634917	FIPAWYKOUCOSSU-UHFFFAOYSA-N	401.444	1.717	30	40	HDEB	
C=CCOC(=O)c1c(C)n(S(C)(=O)=O)c2cc(C)c(NS(C)(=O)=O)cc12	4945002	XIFLILBWTDELRE-UHFFFAOYSA-N	400.478	1.780	30	40	HDEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCC(=O)Nc1ccccc1	11905647	YEPHVLIWZLFTJT-SRZZPIQSSA-N	408.418	1.945	30	40	HDEB	
C=C(C)Cn1c(N2CCN(Cc3ccccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952560	IFRDQQRXTCPYKS-UHFFFAOYSA-N	408.506	1.630	30	40	HDEB	
Cc1cccc(C(=O)NCc2nnc(SCC(=O)/N=C3/NCCS3)n2C)c1	4736563	AJHWULGTRMNVTL-UHFFFAOYSA-N	404.521	1.365	30	40	HDEB	
CNC(=O)/C(C#N)=c1\s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	5016748	SRPXZIQTQHMBHT-IJKLSFDZSA-N	406.423	1.056	30	40	HDEB	
COC(=O)/C=c1/s/c(=C(/C#N)C(=O)Nc2ccc(C)cc2)n(-c2ccccc2)c1=O	9075980	LPCXBOCRSDTEEJ-JPTVTEEHSA-N	419.462	1.474	30	40	HDEB	
COc1cc(C#N)ccc1OCC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	12894387	MVTGWPIEHZXURQ-CVEARBPZSA-N	408.476	1.140	30	40	HDEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@H](C(=C)C(=O)O)[C@@H](O)[C@@H]1C(=C)CO	252463551	CBLZOHGNZALBTH-NUNXZKLFSA-N	422.474	1.786	30	40	HDEB	biogenic,in-vitro
C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O	3593210	NAXPKUMZTZQXGP-MRXNPFEDSA-N	409.240	1.228	30	40	HDEB	
O=[N+]([O-])c1ccc([C@H](O)/C(=N\NO)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1	104291366	HEKPENGJPYRCBN-CCNLRRDASA-N	400.307	1.568	30	40	HDEB	
N#Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1	575421487	IPLNRHTVBIRHNU-INIZCTEOSA-N	419.484	1.276	30	40	HDEB	
C=CCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1	9719948	IRASXIAEFGFETF-UHFFFAOYSA-N	404.423	2.000	30	40	HDEB	
N#Cc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1	11155669	RJRVWXAYENTCRN-UHFFFAOYSA-N	424.526	1.992	30	40	HDEB	
Cc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318126	ZDMBMAQWDXCZAD-AUVQNDJMSA-N	412.489	1.006	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)[C@@H]1CCCO1	9447545	DSVUHVPGLNEDBD-WPYDIFCHSA-N	424.500	1.238	30	40	HDEB	
C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C	10386068	NBWGSAIBCIVQGI-CYBMUJFWSA-N	402.476	1.450	30	40	HDEB	
N#Cc1cccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1	575421043	GGRCZJFVGGKHGZ-MRXNPFEDSA-N	419.484	1.276	30	40	HDEB	
COc1c2c(cc3c1[C@H](C(=O)Nc1cccc(C)c1)[N+](C)(CC(N)=O)CC3)OCO2	1828871	FNKMRJKLRPWELI-OEPVSBQMSA-O	412.466	1.900	30	40	HDEB	
N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccc(O)cc2)c(=O)n1-c1ccccc1	5752645	FJRKVIITJRRCRK-FYNIDAKTSA-N	417.490	1.730	30	40	HDEB	
Cc1ccc(S(=O)(=O)c2nc(/C=N/NC(N)=S)oc2N2CCCCC2)cc1	2890503	HVKIKNYWDMWLOV-YBFXNURJSA-N	407.521	1.973	30	40	HDEB	
COC(=O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@@H]1OS(C)(=O)=O	4977166	NWNDHJXWNGVMQZ-VYDXJSESSA-N	415.533	1.979	30	40	HDEB	
COCc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)ccc1O	8468754	SKYMJVIQJBPWSN-SFHVURJKSA-N	417.414	1.719	30	40	HDEB	
Cc1cc(N2CCC3(CC2)OCCO3)nc(N2CCC3(CC2)OCCO3)c1C#N	72301811	KUCVPYGXZZCMOV-UHFFFAOYSA-N	400.479	1.948	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1	102752964	RVXGKJCNZMJRHB-SELCWUDQSA-N	411.462	1.175	30	40	HDEB	
O=C(COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)N1CCOCC1	409402476	FIZPCONYXACSFV-CPLUKWAASA-N	409.442	1.065	30	40	HDEB	
N#Cc1cccnc1N1C[C@@H]2CN(c3ccc4nnc(C(F)(F)F)n4n3)C[C@H]2C1	2086865282	CUGKRVDETQSOOT-STQMWFEESA-N	400.368	1.982	30	40	HDEB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cccc(C#N)c2)c1	5199648	PLCGTUNADOYSSA-UHFFFAOYSA-N	414.487	1.897	30	40	HDEB	
C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945421	ZYPPTWZOMCLTDG-SFHVURJKSA-N	400.454	1.700	30	40	HDEB	
N#Cc1ccsc1NC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1	3362638	IXEPNDXUSPRHAT-UHFFFAOYSA-N	402.388	1.830	30	40	HDEB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3)cc2)cc1	12507956	PURPVTNXRJHMOJ-UHFFFAOYSA-N	409.489	1.967	30	40	HDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nn2cnc3sc(CC)cc3c2=O)cc1	29028304	UNJLHRNEPYNSRH-UHFFFAOYSA-N	416.484	1.316	30	40	HDEB	
CN(CC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1)c1ccc(C#N)cn1	48274152	DOAHRYPICYONEN-UHFFFAOYSA-N	423.502	1.845	30	40	HDEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CC(=O)N1CCS/C1=N\CCc1ccccc1	107447800	RCKSFFQLHFBSNY-VSZUMRKASA-N	409.511	1.968	30	40	HDEB	
O=C(OCC1CC1)C1=C(NN2CCOCC2)O/C(=C\c2c[nH]c3ncccc23)C1=O	217891842	ZDVDFSVUERABTR-YBEGLDIGSA-N	410.430	1.505	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	5377719	NPMISSOGPDLTON-VHLXVWNNSA-N	400.453	1.682	30	40	HDEB	
N#Cc1ccc(OCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1	12532137	NILSQMZDJRCZCZ-UHFFFAOYSA-N	419.434	1.736	30	40	HDEB	
CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)ccc1O	19923463	PJPQFBOFYNSQMQ-SFHVURJKSA-N	417.414	1.971	30	40	HDEB	
CC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(c3cc(C#N)ccn3)CC2)C1=O	25528433	SCMPZGZZTYQVFB-JOCHJYFZSA-N	404.474	1.890	30	40	HDEB	
C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CO[C@H](O)[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2OC3=O	103999218	MWJMINDXYBAFMN-YJQWZPIYSA-N	404.459	1.766	30	40	HDEB	
CON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)c1	9254069	XXAJMRBVYDIRTR-CQSZACIVSA-N	423.472	1.667	30	40	HDEB	
Cc1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	9580947	ZDMBMAQWDXCZAD-YQTDRKPDSA-N	412.489	1.006	30	40	HDEB	
O=S1(=O)CC[C@H](/N=C(\O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1	13038757	AYCHANSEKNBHOM-ZDUSSCGKSA-N	406.430	1.366	30	40	HDEB	
CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O)C1(C#N)CCCCC1	14202260	GBIJFBLUXODXBH-FQEVSTJZSA-N	412.446	1.867	30	40	HDEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(N)=O)CC3)nc(-c3ccccc3)c2CO1	20650963	CGRGJDPJYCWSIU-UHFFFAOYSA-N	419.485	1.605	30	40	HDEB	
C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O	409127878	RVRHEUAEAWQGCI-GZTJUZNOSA-N	400.460	1.820	30	40	HDEB	
N#Cc1cccnc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	14789795	ZWNGBXDITCRRLX-UHFFFAOYSA-N	400.460	1.625	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](N[C@H](C)c3ccccc3)[C@H]3CO[C@@H]2O3)cc1	106710039	DXIMAQSOGTXDBC-FHIURKQSSA-N	419.499	1.904	30	40	HDEB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H](C#N)[C@H]3O)[C@H]2C1=O	100326917	RNNBASYIIGLKNY-PDXRIDTBSA-N	414.771	1.857	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	5206216	OOKPZKSDHRRHNT-XRNNBIEOSA-N	408.423	1.953	30	40	HDEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	8164581	ZZMGEDYJPUPEDW-QGZVFWFLSA-N	413.499	2.000	30	40	HDEB	
C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1	100428877	DTMDHBQJFPMOSC-UHFFFAOYSA-N	416.547	1.447	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](N[C@H](C)c3ccccc3)[C@H]3CO[C@@H]2O3)cc1	106710037	DXIMAQSOGTXDBC-ZXDAGGQSSA-N	419.499	1.904	30	40	HDEB	
N#Cc1nc(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)oc1N1CCOCC1	26841723	IQHXSPOPTGJIMU-KAQJVSAMSA-N	406.489	1.763	30	40	HDEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccn2)/C1=C(\O)c1ccc(F)cc1	102696741	QMSVAIGRYCDVIZ-LFVOPCPISA-N	411.433	1.975	30	40	HDEB	
C=C1C(=O)[C@@]23C[C@@H]1C[C@@H](O)[C@@H]2[C@@]1(CCC[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	8653379	BUJZGALXYNSLEB-CJNMCULZSA-N	404.459	1.610	30	40	HDEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COc2cccc(Br)c2)c1	12904353	KTRMAZQXBMRFCI-CQSZACIVSA-N	407.220	1.709	30	40	HDEB	
C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)CCS(C)(=O)=O)CC2	585113195	VGIRGAZWABRUCF-SFHVURJKSA-N	404.532	1.984	30	40	HDEB	
CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N/N=C3\CN4CCC3CC4)c2)CC1	57270767	DTSYBKBXXLCFGP-LVZFUZTISA-N	422.511	1.170	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccccn2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102888674	KRMDUSCDYZUIKU-GROYHEBESA-N	413.386	1.420	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	123418664	UXZCDTDGPVVXFM-XEUWTDLZSA-N	420.502	1.323	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	5490205	ZPDDKTAKLGEGJV-XURMGJQESA-N	402.881	1.806	30	40	HDEB	
N#Cc1cccnc1N1CCC(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)CC1	70896960	ZHDAOLWKZBIKBN-UHFFFAOYSA-N	421.457	1.331	30	40	HDEB	
CN(CC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1ccc(N2CCOCC2)cc1	3416507	HFFHUVQYLYAALS-UHFFFAOYSA-N	407.474	1.904	30	40	HDEB	
Cc1ncc(CO)c(/C=N/Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)c1O	7780636	MWHFQQCUSOLPIO-SRZZPIQSSA-N	405.480	1.604	30	40	HDEB	
COc1ccc(OC)c([C@H]2/C(=C(\C)O)C(=O)C(=O)N2CCCN2CCOCC2)c1	8462319	AWOWYDOPKVMSQJ-BSKAQADGSA-N	404.463	1.711	30	40	HDEB	
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)ccc1O	9244106	ANBFVNMURWIXIK-QGZVFWFLSA-N	403.387	1.581	30	40	HDEB	
C=CCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nnc1C1CC1	21741945	WFNQJCFGAQHPOC-UHFFFAOYSA-N	418.523	1.966	30	40	HDEB	
C=CCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccncc1	6907736	HIDOWCVEOAHFJJ-CQSZACIVSA-N	407.521	1.264	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=Cc4ccccc4OC3)CC2)cc1	12998079	RUGOCZWVXFDIAA-UHFFFAOYSA-N	409.467	1.867	30	40	HDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1	13691749	TVLSUAWMPFQDHZ-SFHVURJKSA-N	414.462	1.540	30	40	HDEB	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	71789673	OHCQJHSOBUTRHG-HQSHVOIYSA-N	410.507	1.520	30	40	HDEB	in-vitro
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	9580965	KOPHUUDIYQRMQH-LQTLPLJTSA-N	419.322	1.697	30	40	HDEB	
O=S(=O)(/N=C1/C=C2N(CCO)CCO[C@]2(O)c2ccccc21)c1ccccc1	16675904	SRIZICIGFZNFNF-HWCXCKHPSA-N	400.456	1.232	30	40	HDEB	
NC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409407201	LTIGAGQKDUTQDE-WDQYXFPCSA-N	418.793	1.253	30	40	HDEB	
C=CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C	4896450	KAPULMSPTDTHIN-UHFFFAOYSA-N	421.548	1.661	30	40	HDEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cccs1	9806953	GPCGSGWHODLWPX-AWEZNQCLSA-N	418.500	1.528	30	40	HDEB	
CC1(C)Cc2c(C#N)c(SCC(=O)N3CCCC3)nc(N3CCNCC3)c2CO1	13723807	WNGLUVDQQFKWPB-UHFFFAOYSA-N	415.563	1.929	30	40	HDEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1	20192013	XADJLQNUIUTWTI-IBGZPJMESA-N	409.442	1.993	30	40	HDEB	
C=CCOC(=O)c1sc(NC(=O)COc2ccc(-n3cnnn3)cc2)nc1C	27913038	SWYNLJIUVWWEKM-UHFFFAOYSA-N	400.420	1.788	30	40	HDEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1OC	102869361	XGERFTWHEJUYTQ-SELCWUDQSA-N	417.414	1.727	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	6658550	MOCAGCLXZQXHKP-NERIXLHVSA-N	412.489	1.157	30	40	HDEB	
Cc1cc(C)cc(-n2nnn([C@H]3C/C(=N/NC(N)=S)[C@H]4OC[C@@H]3O4)c2=S)c1	12445752	FFLINNROFJNWBV-SPWYJDGNSA-N	405.509	1.291	30	40	HDEB	
C=CCNC(=O)[C@H](C)OC(=O)[C@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2	39996292	AXMHTFZFWXITQJ-LAQNKTNISA-N	404.507	1.399	30	40	HDEB	
CCCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1	48566973	INQHOSAVHJNSAD-FQEVSTJZSA-N	418.563	1.654	30	40	HDEB	
COc1ccc(-c2csc(C3=C(N)N([C@H]4CCS(=O)(=O)C4)CC3=O)n2)cc1	13682375	OENTYGYHDCIPOB-LBPRGKRZSA-N	405.501	1.518	30	40	HDEB	
Cc1csc([C@@](O)(CC(=O)OCC(=O)N(CCC#N)CCC#N)C(F)(F)F)n1	62580299	QQXDJFFVCQLIJU-HNNXBMFYSA-N	418.397	1.791	30	40	HDEB	
Cc1ccc(S(=O)(=O)/N=C(\O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	16310144	DFZOJSZWZWPGIB-HOTGVXAUSA-N	409.420	1.190	30	40	HDEB	
COC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(=O)(=O)c1ccc(C)cc1	255975302	GWIBCLYQHGMNAQ-BYNSBNAKSA-N	402.421	1.728	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	5246545	WWLJGVNUJPDJBF-KXUCEINESA-N	412.533	1.957	30	40	HDEB	
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCC3)cc2OCC(C)=O)C1=O	12391753	GSPBXWORCVWTRZ-UHFFFAOYSA-N	421.475	1.394	30	40	HDEB	
CCN(Cc1ccc(C#N)cc1F)C(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	48235110	ROSVGLNFDVOTDT-CVEARBPZSA-N	407.467	1.081	30	40	HDEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCO)cc1	102705974	OMMLTKZFOMCMBB-GHNGSUTGSA-N	411.410	1.896	30	40	HDEB	
NC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409358226	KTQPNLVNYDOZSK-UHFFFAOYSA-N	417.219	1.611	30	40	HDEB	
CCCn1c(=O)/c(=C\c2cccc(Cl)c2)s/c1=C(/C#N)C(=O)N1CCOCC1	5785912	IONQEWVWXGBXRY-ZOUWJBNWSA-N	417.918	1.335	30	40	HDEB	
CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)ccc1O	19923465	PJPQFBOFYNSQMQ-GOSISDBHSA-N	417.414	1.971	30	40	HDEB	
C=CCSc1ccccc1NC(=O)Cn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O	23327755	FOXOZDJVELKEBA-UHFFFAOYSA-N	414.487	1.461	30	40	HDEB	
C=CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1/C(=O)N(C)C(=S)N1C	100500048	JABABINVOUPBKX-MCOFMCJXSA-N	422.601	1.279	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	5246548	WWLJGVNUJPDJBF-PCXBOJNVSA-N	412.533	1.957	30	40	HDEB	
Cc1nc2ccccn2c1C(=O)NN1CC(=O)C(c2nc3ccccc3n2C)=C1N	6590513	FWJCMTWUYVKYEH-UHFFFAOYSA-N	401.430	1.386	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2c(NC[C@H](C)O)nc3ccccn3c2=O)SC1=S	16735874	MZLAWANMCHFUGO-KWJWQAOWSA-N	402.501	1.874	30	40	HDEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)NC[C@@H]3CCCO3)S2)cc1OC	6647032	KWOVBEPHQZEPFK-FNXSWITESA-N	420.491	1.311	30	40	HDEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	15932892	DRVNAPOTRLFPSR-OAHLLOKOSA-N	417.462	1.998	30	40	HDEB	
CNC(=O)c1c(O)n(/N=C/c2ccc(OC)cc2)n[n+]1CC(=O)c1ccc(C)cc1	33431739	LOFLPSYHBOVAEO-FSJBWODESA-O	408.438	1.318	30	40	HDEB	
Cc1ccc(NC(=O)Cn2c(=O)/c(=C3\C(=O)Nc4ccccc43)s/c2=C/C#N)cc1	96839013	GYIXTBVJQOFIEN-FXMPUZMLSA-N	416.462	1.312	30	40	HDEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101299933	QZLNAXJOASOEIE-WTIFFKHKSA-N	411.505	1.219	30	40	HDEB	
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@@]2(C)[C@@]12CO2	257513970	PNKLMTPXERFKEN-LTHSSGSASA-N	424.490	1.122	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	9488078	GZVCXLPGRKDZGE-AZNAFKMUSA-N	419.322	1.697	30	40	HDEB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NC3(C#N)CCCC3)CC2)cc1	9503022	OCUGZRRIMRXUKL-UHFFFAOYSA-N	404.536	1.644	30	40	HDEB	
C=CCN1C(=O)[C@@H](CC(=O)OC)S/C1=N\c1ncn(CC(C)=O)c1C(=O)OCC	13517572	GWQUKQRMHJFNBS-LDTKGLONSA-N	422.463	1.329	30	40	HDEB	
N#Cc1c(CCCNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)n[nH]c1N	9884852	AMTXAAHXFOKNII-UHFFFAOYSA-N	413.441	1.925	30	40	HDEB	
C/C(=N/NC(=N)N)c1cccc(NC(=S)Nc2cccc(/C(C)=N/NC(=N)N)c2)c1	17005532	IEIFWPDVLLMQFL-BWGHBQEHSA-N	424.538	1.910	30	40	HDEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(-n2cnnn2)c1	35362560	UDEYVRKEQGZTAW-UHFFFAOYSA-N	411.447	1.385	30	40	HDEB	
CS(=O)(=O)CCN1CCN(C(=O)/C=C/c2cn(CCC#N)c3ccccc23)CC1	78797299	XUPOSEIXUFYENO-BQYQJAHWSA-N	414.531	1.757	30	40	HDEB	
C=CCN1C(=O)/C(=C/N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)C(=O)NC1=S	2385519	DLIDSTZNVVYSBJ-UKYUDJEDSA-N	412.471	1.155	30	40	HDEB	
COC(=O)C(C(=O)CSc1nnnn1C[C@H]1CCCO1)=C1Nc2ccccc2N1	14676523	JTZNRKYUEQISSI-LLVKDONJSA-N	416.463	1.436	30	40	HDEB	
C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)C3=C(C)C[C@H](OC(=O)Cc3ccc(O)cc3)[C@@H]12	15110381	UMVSOHBRAQTGQI-XGARDCMYSA-N	410.422	1.782	30	40	HDEB	biogenic,in-vitro
C=CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1	56945981	GNJSZBSZDDPDGC-LJQANCHMSA-N	412.490	1.570	30	40	HDEB	
N#Cc1cccc(S(=O)(=O)N(CCCCCC(=O)O)[C@@H]2CCS(=O)(=O)C2)c1	575425048	WVDRNKGENQLGKM-OAHLLOKOSA-N	414.505	1.381	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	1570003262	RECKMAHULSZFNQ-XEUWTDLZSA-N	418.486	1.099	30	40	HDEB	
Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1	3419382	HOHSRKSHKKIEOR-UHFFFAOYSA-N	401.444	1.983	30	40	HDEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc3c(c1)OCO3)C1=C(N2)c2ccccc2C1=O	3641062	WYIMAOMISTUFTB-MRXNPFEDSA-N	415.405	1.978	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccc(O)c3)n2Cc2ccccc2)n(C)c1=O	4135570	RDXFYQKBPSAJNC-WSDLNYQXSA-N	404.430	1.634	30	40	HDEB	
C[C@H]1C[C@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	7443943	WYQRJPIPSGORJS-IRXDYDNUSA-N	404.536	1.369	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1	102734971	VEKXWVGKQLHWPO-HVESIFNPSA-N	400.435	1.373	30	40	HDEB	
COc1cc(/C=N/Nc2nnc(C)n2N)c(Br)c(Br)c1O	408974413	ZMZTZROZWANMDN-SYZQJQIISA-N	420.065	1.986	30	40	HDEB	
O=C(NO)c1ccc(CNC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1	671998586	RJMLURRFWHIFGR-UHFFFAOYSA-N	408.414	1.371	30	40	HDEB	
Cc1noc(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9507503	JJWBBCXPEWLDGW-UHFFFAOYSA-N	420.447	1.558	30	40	HDEB	
N#Cc1ccsc1NC(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1	10563048	HCMVYVIDKNFJSH-UHFFFAOYSA-N	411.486	1.917	30	40	HDEB	
CS(=O)(=O)OC[C@@H]1[C@@H](COS(C)(=O)=O)[C@H]2C=C[C@@H]1[C@@]13C=C[C@@]21CC=CC3	104286605	BOSSPJDWKCROFO-BLONOQDTSA-N	400.518	1.880	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5486241	JSHANEVQVKNTMY-NERIXLHVSA-N	410.473	1.355	30	40	HDEB	
CN1CCN(S(=O)(=O)c2ccc(N3CCc4c(sc(N)c4C#N)C3)nc2)CC1	8705120	DEHOXFHSPJCQMB-UHFFFAOYSA-N	418.548	1.096	30	40	HDEB	
Cc1nn(C)c2ncc(C(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc12	12952268	GLGLVYNPYLNWNA-UHFFFAOYSA-N	424.486	1.295	30	40	HDEB	
C=CCc1ccc(OC[C@H](O)Cn2nc(C(N)=O)c3ccccc3c2=O)c(OC)c1	25044017	LSIPSHWQAUFTMP-OAHLLOKOSA-N	409.442	1.672	30	40	HDEB	
Cc1cc(C)n2nc(SCC(=O)N3CCN(c4oc(C)nc4C#N)CC3)nc2n1	31528929	YVHMRTNAJWKKHS-UHFFFAOYSA-N	412.479	1.350	30	40	HDEB	
COc1ccc(/C=C2\SC(=O)N(C/C(O)=N/N3CCN(C)CC3)C2=O)cc1OC	82055735	DTLWRBYTOFBODM-WJDWOHSUSA-N	420.491	1.859	30	40	HDEB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C#N)cc1	6211891	GPESQTRPTDDXPL-CQSZACIVSA-N	401.444	1.797	30	40	HDEB	
C=CCn1c(C)c(C)n2c3c(=O)n(CC(=O)c4ccc(F)cc4)c(=O)n(C)c3nc12	4912573	DKTPYCDVWTVKKC-UHFFFAOYSA-N	409.421	1.974	30	40	HDEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1OC)CC(=O)N2	4944360	OQCJETSWTXVXBW-NSHDSACASA-N	401.444	1.995	30	40	HDEB	
O=S1(=O)CC[C@@H](/N=C(\O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)C1	18202200	KOUQJMHHZIZHFR-LLVKDONJSA-N	419.488	1.757	30	40	HDEB	
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1	20149974	JOONYMHXWGXVMU-UHFFFAOYSA-N	411.896	1.429	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	11907187	MXPIHTOQQXTDFM-KQDATDAWSA-N	404.897	1.596	30	40	HDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	35313233	XANIKYZLQSODCB-INSLWABXSA-N	413.518	1.441	30	40	HDEB	
COc1ccc(S(=O)(=O)N=C2NCN([C@@H]3CCC[C@H](C)[C@H]3C)CN2)cc1OC	40387009	PDAOFRLXBRXLOD-SQWLQELKSA-N	410.540	1.983	30	40	HDEB	
CCCn1c(N)c(C(=O)CN(C)C/C(O)=N/c2cc(C)ccc2C)c(=O)[nH]c1=O	82055818	BJNZTBMBONZMSS-UHFFFAOYSA-N	401.467	1.548	30	40	HDEB	
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc(C(=O)OC)c1	4487067	CLLOJAODIBFIQA-CYBMUJFWSA-N	400.387	1.342	30	40	HDEB	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(F)ccc2F)c1	7652660	PAFIFOGWKURLME-UHFFFAOYSA-N	409.370	1.297	30	40	HDEB	
N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5ccco5)CO[C@H]34)n2)c1	8297373	DDEMLBVZHRWBRV-RAUXBKROSA-N	417.425	1.985	30	40	HDEB	biogenic,in-vitro
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2sccc2C#N)c1	9224187	BHJBBGRVZVVUJV-UHFFFAOYSA-N	420.516	1.959	30	40	HDEB	
CC(C)N(C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(C)C	34887437	FKDBPFOMHMNJLE-QGZVFWFLSA-N	406.552	1.898	30	40	HDEB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(C#N)cc1	4286646	RFFNPGVXVKHSRQ-SJKOYZFVSA-N	408.863	1.983	30	40	HDEB	
CN(C)c1nc(N/N=C/c2ccc(Br)cc2)nc(N2CCOCC2)n1	4402307	RELNQDJZQDCCCJ-WOJGMQOQSA-N	406.288	1.983	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2=Cc3ccccc3OC2)CC1	12779688	LLHXKKKXPHKPOM-UHFFFAOYSA-N	409.467	1.867	30	40	HDEB	
COCCNC(=S)N1CCCN(c2nc3cc4c(cc3cc2C#N)OCO4)CC1	35311300	LCDCUULRTNSKCY-UHFFFAOYSA-N	413.503	1.868	30	40	HDEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)N(CC(=O)OC)C(=S)N2C)cc1OC	409210856	LFQCLZBEHYKXHW-JYRVWZFOSA-N	408.863	1.933	30	40	HDEB	
N#Cc1c(SCC(=O)c2ccc3c(c2)OCCO3)sc2c(=O)[nH]c(=O)[nH]c12	4993707	IWYSCDOBHUQNHV-UHFFFAOYSA-N	401.425	1.896	30	40	HDEB	
Cn1c(N/N=C/c2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	5208182	ORJQHKLAJLLIHY-WSDLNYQXSA-N	404.430	1.985	30	40	HDEB	
O=C(Cc1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NC[C@@H]1CCCO1	67341992	CYMCPQSLNSDKJU-XHSDSOJGSA-N	409.533	1.014	30	40	HDEB	
COCCNC(=O)c1ccc(Cl)c(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	6918157	BQDOKYRYLXVRIN-STQMWFEESA-N	403.913	1.206	30	40	HDEB	
CCN(C(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1	12753937	NGSUXYYJDHUJDT-LZWOXQAQSA-N	408.476	1.293	30	40	HDEB	
CN(C)S(=O)(=O)c1ccc(CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)o1	47313399	UWABFPBEPJEXMF-GOSISDBHSA-N	402.432	1.369	30	40	HDEB	
N#CC1(NC(=O)CN2CCN([C@@H]3CCCN(c4ccccc4)C3=O)CC2)CCCC1	95999738	XUQFQUWWVQCDFN-HXUWFJFHSA-N	409.534	1.752	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	100937619	ISHJBMAYGMMJFR-ZJJJRPFJSA-N	420.871	1.945	30	40	HDEB	
N=C(N)N/N=C1/C(=O)N(C2CCCCCC2)C(=O)[C@@H]1C(=O)NC1CCCCCC1	104274117	RDEOSVVENMRHMV-HXNWEGJNSA-N	404.515	1.372	30	40	HDEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2C1=O	14253094	YJIMYVNEGIYEIL-LBPRGKRZSA-N	421.409	1.752	30	40	HDEB	
COC1(c2nc(-c3cnccn3)no2)CCN(CC(=O)Nc2cccc(C#N)c2)CC1	583615960	XOYNJWMQVXGUAP-UHFFFAOYSA-N	419.445	1.974	30	40	HDEB	
O=C(NCCN1CCOCC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	19337258	JTAHFECSURKFBR-UHFFFAOYSA-N	401.470	1.729	30	40	HDEB	
CCOC(=O)CCc1c(C)nc(/N=C(/N)Nc2ccc3c(c2)OCCO3)[nH]c1=O	20064249	QBQWIMZLMPJTJE-UHFFFAOYSA-N	401.423	1.404	30	40	HDEB	
C=CCN1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	32504449	LIHTYVDHEMJNEQ-XVHVMQSESA-N	403.526	1.184	30	40	HDEB	
C=CCCCCN(C)C(=O)[C@@H]1C[C@H](O)C[C@@H]1C(=O)N[C@@]1(C(=O)OCC)C[C@H]1C=C	504044714	NSTKOMXWIKNEJZ-JTJFMMGNSA-N	406.523	1.812	30	40	HDEB	
CS(=O)(=O)NC1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1	14250493	UMOHILDMOJUXIP-UHFFFAOYSA-N	410.565	1.841	30	40	HDEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNCCO)cc1	25180075	QRRPVBUVSQUPPJ-HXUWFJFHSA-N	409.486	1.913	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2)CC1	67287943	AYDRAXUWULHBCN-HXUWFJFHSA-N	414.506	1.670	30	40	HDEB	
C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1	4316531	PZHRKPOHTHZWPT-UHFFFAOYSA-N	414.897	1.433	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	17027680	LXFLCLLTFCKKFB-OMLJAZAOSA-N	408.423	1.953	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1	102891309	VZRPVMWHCJBGIM-UYTDBDHRSA-N	402.359	1.618	30	40	HDEB	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](O)[C@@]2(C)[C@@H]1[C@](C)(O)CC[C@H]2OC(C)=O	257553677	UIEPVSALBVVLDC-YHUMXLBCSA-N	408.447	1.046	30	40	HDEB	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	585660646	XYPJAWWDSQFSQA-HRSSHDBOSA-N	420.458	1.525	30	40	HDEB	biogenic,in-vitro
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1ccncc1	20219568	BLRBJMFDQNSQRG-LJQANCHMSA-N	408.458	1.777	30	40	HDEB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(CCC#N)CC1)cn2CC(=O)O	36365208	NJLFGJGJLDDIFV-IBGZPJMESA-N	400.435	1.391	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@@H](c3ccccc3Cl)NC(=O)N2)CC1	67285842	LZTURQGOBYFIPX-GOSISDBHSA-N	404.898	1.925	30	40	HDEB	
C=C(C)Cn1c(N/N=C/c2ccc(O)c(OCC)c2)nc2c1c(=O)n(C)c(=O)n2C	4812856	WMIXOQQBMYMTOZ-UFFVCSGVSA-N	412.450	1.560	30	40	HDEB	biogenic
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	12642326	UFUJVDBLKWSXDI-WLNKUXMVSA-N	423.513	1.554	30	40	HDEB	
N#Cc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)c1	40478229	KRCYRYMEPBHVOJ-UHFFFAOYSA-N	403.377	1.686	30	40	HDEB	
N/C(=N\OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccncc1	8986147	GMNVRJKXSAPXOD-UHFFFAOYSA-N	422.894	1.999	30	40	HDEB	
C=CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Br)cc1)C1=C(COC1=O)N2	13026635	ZZZFNJCZRKGCBN-LBPRGKRZSA-N	416.231	1.853	30	40	HDEB	
C=CCOC(=O)c1sc(NC=C2C(=O)NC(=S)NC2=O)c(C(=O)OC)c1C	40476921	FAOZRYXUXAZDCM-UHFFFAOYSA-N	409.445	1.013	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	82048675	AAMGSJIEPUHTOK-YRZRZDCSSA-N	418.486	1.099	30	40	HDEB	in-vitro
C=CCN(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100568398	JLKRPUMTZXRVQU-RFJGBGFLSA-N	407.470	1.004	30	40	HDEB	
COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC(=O)N(C)CCC#N)nc2c1	14232379	NFRDZNDBJRBSJN-GFCCVEGCSA-N	418.475	1.028	30	40	HDEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cc(C)on2)nnc1[C@H]1CCS(=O)(=O)C1	23175156	GQQHBRONAMDWPN-NEPJUHHUSA-N	411.509	1.782	30	40	HDEB	
COCCn1/c(=N\C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102745259	BREYHLYGNRECLR-XHPQRKPJSA-N	414.425	1.612	30	40	HDEB	
C=CCNC(=O)c1ccc(=O)n([C@@H]2C[C@@H](C(=O)N(C)C)N(C)[C@H]2c2ccccc2)c1	257281242	OOHFOVDHVKYSRE-DYXWJJEUSA-N	408.502	1.839	30	40	HDEB	
O=C(/C(=C(/S)NCCN1CCOCC1)[n+]1ccccc1)c1cccc([N+](=O)[O-])c1	3294367	HLTCWNQYNZKFLX-UHFFFAOYSA-O	415.495	1.743	30	40	HDEB	
C=CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cc(C)ccc1C	4554326	OOUPRSHDVNAPRJ-KRWDZBQOSA-N	407.536	1.655	30	40	HDEB	
N#CCC(=O)Nc1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1	40033979	YOSBNMJJVKHIPM-UHFFFAOYSA-N	413.411	1.540	30	40	HDEB	
C=CCN1C(=O)/C(=C/N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C(=O)NC1=S	2385514	DLIDSTZNVVYSBJ-WSYSLRRZSA-N	412.471	1.155	30	40	HDEB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C[N+]12CCN(CC1)CC2	5827941	DRFBSJBRKXRXEV-UHFFFAOYSA-O	407.560	1.254	30	40	HDEB	
N#C[C@@H](C(=O)NCc1ccncc1)c1nnc(N2CCOCC2)n1-c1ccccc1	95455118	SBIPFQHFAVTHEB-GOSISDBHSA-N	403.446	1.422	30	40	HDEB	
Cn1ncc(C#N)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	9254920	FKQATGNLLQOPKZ-UHFFFAOYSA-N	407.883	1.985	30	40	HDEB	
Cc1ncc(CO)c(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1O	9439378	RJXPRSQLSDMMIN-DJKKODMXSA-N	423.520	1.159	30	40	HDEB	
C#CCN1CCC(C(=O)Nc2cc(C(C)(C)C)nn2[C@@H]2CCS(=O)(=O)C2)CC1	72277300	KTECDAHROPXOPL-MRXNPFEDSA-N	406.552	1.824	30	40	HDEB	
C#CCNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2	97133737	YHJVEHHJBQJOOW-PVAVHDDUSA-N	404.488	1.529	30	40	HDEB	
C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1	13512715	HFARPDXKVBHIDX-UHFFFAOYSA-N	405.252	1.809	30	40	HDEB	
COC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)cc1	90607664	GGBRYTXSAWULDA-UHFFFAOYSA-N	401.444	1.972	30	40	HDEB	
COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409404143	CKZJKYJXLNUEJZ-XJSUSFSXSA-N	413.386	1.676	30	40	HDEB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1C#N	11906422	LGCJMQUCCNKWNT-UHFFFAOYSA-N	405.457	1.734	30	40	HDEB	
COc1nc(Oc2cccc(/C=N/N/C(N)=N/[N+](=O)[O-])c2)nc(N2CCCCC2)n1	16248186	RUSRJYWCRPJWDU-YBFXNURJSA-N	415.414	1.093	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	17995390	NUCJUNLGIPQTEI-OKBFYLISSA-N	408.501	1.670	30	40	HDEB	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2nc(N3CCOCC3)ncc2C#N)n1	19796948	IMWIPOGCESSILO-UHFFFAOYSA-N	409.475	1.799	30	40	HDEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101307784	JHNDVJPXASKRQW-AAGTZJIKSA-N	414.306	1.964	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9293515	JJCBBYLBKQSFNG-NOJWBWKLSA-N	424.500	1.746	30	40	HDEB	
COc1ccc(CCNC[C@H](O)COc2ccc(NN=C(C)C)nn2)cc1OC	31561744	HLUGSJZJQJZYAE-INIZCTEOSA-N	403.483	1.874	30	40	HDEB	in-man
COc1ccc(Cl)cc1NC(=O)C[C@@H]1NC(N/N=C/c2ccc(O)cc2)=NC1=O	71284843	NFWWNFPRXKEERA-LKKXKRCMSA-N	415.837	1.861	30	40	HDEB	
CN(CCO)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3CCC1=CCCCC1	83860967	GNALFHZXJYBRLW-UHFFFAOYSA-N	421.505	1.874	30	40	HDEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)[C@H]1CCCO1	105350523	AGQLBYKLDDMWLY-HMKRPSPKSA-N	424.500	1.191	30	40	HDEB	
CN1CCO[C@@H]1C(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118926231	VKHXYZXJOXQKDP-IZUUQGCKSA-N	415.530	1.853	30	40	HDEB	
NC(=S)N/N=C1\C[C@H](n2nnn(-c3cccc(Cl)c3)c2=S)[C@@H]2CO[C@H]1O2	8892175	CVYJFYQUCKADBU-FOUSACFDSA-N	411.900	1.327	30	40	HDEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1	20005085	HKJDPSUCMONKHL-QGZVFWFLSA-N	404.488	1.896	30	40	HDEB	
CC(C)NS(=O)(=O)c1ccc(N(C)CCCc2n[nH]c(N)c2C#N)c([N+](=O)[O-])c1	40004968	ODMDDWYRJSMQBA-UHFFFAOYSA-N	421.483	1.527	30	40	HDEB	
C=CCN1C(=O)[C@@H]2C(c3ccc(OCC(N)=O)cc3)=NN(c3ccccc3)[C@@H]2C1=O	101232485	LVPSURKFZUFVRY-QUCCMNQESA-N	404.426	1.315	30	40	HDEB	
CC(C)N1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2ccccc21	9140658	UWFUCPJYAGQPEP-SILNSSARSA-N	403.420	1.813	30	40	HDEB	
C=CC[C@@H](NC(C)=O)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	40128314	FHMSNVXZBNRWJZ-CYBMUJFWSA-N	424.460	1.903	30	40	HDEB	
N#Cc1cc2c(nc1N1C[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@@H]3C1)CCOC2	1888888430	ALBXPYLUZWUIKP-PMACEKPBSA-N	424.526	1.924	30	40	HDEB	
Fc1cnc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)nc1	1889130323	MLLKNUFNNSVRLZ-UHFFFAOYSA-N	410.497	1.822	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2Cc1ccccc1	5220219	VURDZGGETLOCKM-SRZZPIQSSA-N	419.401	1.826	30	40	HDEB	
CCOCCC/N=C(\O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	13513693	UBEAITSJHHFQLI-OAHLLOKOSA-N	422.511	1.446	30	40	HDEB	
C=CCn1c(=O)/c(=C/c2cccnc2)s/c1=C(/C#N)c1nnc2n1CCCCC2	34896151	CLEFPANDRYPVPF-FWEBDFPZSA-N	404.499	1.360	30	40	HDEB	
N#Cc1cccc(S(=O)(=O)N(CCCCCC(=O)O)[C@H]2CCS(=O)(=O)C2)c1	575425034	WVDRNKGENQLGKM-HNNXBMFYSA-N	414.505	1.381	30	40	HDEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)Cn4cnc5ccccc5c4=O)C[C@H]3C2)nc1	1888918218	AMBDYROYPPHQJH-CALCHBBNSA-N	400.442	1.258	30	40	HDEB	
COc1ccc(N2CCN(C(=O)COC(=O)COc3ccc(C#N)cc3)CC2)cc1	5990620	NZOJEUKLKVKZPF-UHFFFAOYSA-N	409.442	1.838	30	40	HDEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1ccncc1	6549171	WQLHOAPXKMNDIP-LFVOPCPISA-N	408.458	1.621	30	40	HDEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCc1ccc(S(N)(=O)=O)cc1	12999811	QHPKWVHRLAAHJU-CQSZACIVSA-N	411.443	1.669	30	40	HDEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1	4813117	LQALHJVWAABDHL-YDZHTSKRSA-N	418.457	1.937	30	40	HDEB	
COc1ccc(NC(=O)Cc2nnc(SCC(=O)/N=C3/NCCS3)n2C)cc1	9263974	KWYGHFQDZOQRPE-UHFFFAOYSA-N	420.520	1.316	30	40	HDEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21	10186402	HFYPAEFERNUPJG-JOCHJYFZSA-N	424.409	1.077	30	40	HDEB	
Cc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318121	ZDMBMAQWDXCZAD-WTIFFKHKSA-N	412.489	1.006	30	40	HDEB	
COc1ccc(S(=O)(=O)N=C2NCN(Cc3cccc(F)c3)CN2)cc1OC	40387059	MKWZAEGFJGWYRX-UHFFFAOYSA-N	408.455	1.498	30	40	HDEB	
NC(=S)N/N=C/c1cc(Br)c(O)c(I)c1	408738180	RKCVLGVOUAQDHY-KGVSQERTSA-N	400.039	1.926	30	40	HDEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1)N1CCOCC1	409341105	COTNUKDFHOPMFF-UHFFFAOYSA-N	408.414	1.222	30	40	HDEB	
CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)s1	10051366	QZLNNEAAZKLZDL-UHFFFAOYSA-N	418.500	1.725	30	40	HDEB	
C[C@@H](C(=O)NCc1ccco1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	32753394	ZHRITTRARCMXCC-HNNXBMFYSA-N	402.476	1.162	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N[C@@H](C)c3ccccc3)[C@H]2O)cc1	217419809	DXIMAQSOGTXDBC-VAPQULIOSA-N	419.499	1.904	30	40	HDEB	
COc1ccc(F)cc1[C@H](C)NC(=O)C(=O)N(C)CCCc1[nH]nc(N)c1C#N	550992778	PIVOCGNBFFZOTM-NSHDSACASA-N	402.430	1.280	30	40	HDEB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1	8157137	NBOIQCGHZGTMFI-YXBWYFRISA-N	407.492	1.483	30	40	HDEB	
N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2cccs2)c(=O)n1-c1ccccc1	13777477	FKDOGOFWHWDDOR-RDRLOQENSA-N	423.519	1.322	30	40	HDEB	
C#CC[C@@](Cc1cnc2nc(N)nc(N)c2n1)(C(=O)OC)c1ccc(C(=O)OC)cc1	22012797	DDPOXTVFAFZLJO-NRFANRHFSA-N	420.429	1.048	30	40	HDEB	
O=S(=O)(N=C1NCN(Cc2ccccn2)CN1)c1ccc(Br)cc1	30874693	OPXUUUXUTSQYCE-UHFFFAOYSA-N	410.297	1.499	30	40	HDEB	
COC(=O)c1sccc1S(=O)(=O)NCC#CCOc1ccc2c(c1)OCO2	90731035	OZBXOYNRQFFTJO-UHFFFAOYSA-N	409.441	1.624	30	40	HDEB	
CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(NCC(=O)O)C1	100157011	SFQHGTZENJZJCB-UHFFFAOYSA-N	412.442	1.949	30	40	HDEB	
N#Cc1oc2ccccc2c1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	102118533	VYFSYGJBVMYGCN-BETUJISGSA-N	409.398	1.961	30	40	HDEB	
NS(=O)(=O)c1ccc(/N=C2\C=C(O)C(=O)c3ccc(S(=O)(=O)O)cc32)cc1	104252419	ZNBQYAUQYGMVDP-NBVRZTHBSA-N	408.413	1.340	30	40	HDEB	
COc1cc(OC)c(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1Br	9402771	QMDSPBQCRSRRAN-MTTUFYGSSA-N	416.253	1.863	30	40	HDEB	
CC1=C(C(N)=O)C(=O)N(C)C(=O)/C1=C\c1c(C)c(C#N)c2nc3ccccc3n2c1O	16249447	HITCAXLGEIPFGT-JYRVWZFOSA-N	415.409	1.557	30	40	HDEB	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)Cc1ccccc1)C(C)C	4533901	AWIJCYLMKAQLHO-UFYCRDLUSA-N	403.523	1.604	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(OC)cc3)NC(=O)N2)CC1	67287947	AYDRAXUWULHBCN-FQEVSTJZSA-N	414.506	1.670	30	40	HDEB	
CN(C)CCCN(CCCN(C)C)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	72281862	CSSRBMXBGWONOO-UHFFFAOYSA-N	423.583	1.224	30	40	HDEB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C#N)c1	11906433	SXRJTESNXHEOQA-UHFFFAOYSA-N	421.456	1.434	30	40	HDEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@H]3C[C@@H]12	20412674	DCMSSKJGUVGMJI-ZFVIQDPVSA-N	406.567	1.927	30	40	HDEB	biogenic
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@@H]3C[C@@H]12	22792172	DCMSSKJGUVGMJI-FPQOSCNCSA-N	406.567	1.927	30	40	HDEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)CCS(=O)(=O)C2CCCC2)CC1	40154089	IIACNHVIZNJKAO-UHFFFAOYSA-N	406.508	1.820	30	40	HDEB	
C#CCn1/c(=N/C(=O)COc2ccccc2)sc2cc(S(N)(=O)=O)ccc21	100875782	IWVGXKYFFNOITI-ZZEZOPTASA-N	401.469	1.490	30	40	HDEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccccc2Br)c1	40050571	OOPDRBNYKUBLQZ-UHFFFAOYSA-N	418.247	1.928	30	40	HDEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)N1CCOCC1	409406441	QQXDZMKWMNZHEA-CPLUKWAASA-N	409.442	1.065	30	40	HDEB	
CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	575424621	URHDTVWQEAZHAB-QGZVFWFLSA-N	413.565	1.468	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)NC3CCCCC3)CC2)cc1	25177058	XFLGASVZLZTIBK-UHFFFAOYSA-N	404.536	1.704	30	40	HDEB	
COc1cc(Br)c(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1OC	33499114	SNLYWTGNJQVMDG-MTTUFYGSSA-N	416.253	1.863	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@H](c3ccccc3Cl)NC(=O)N2)CC1	67285844	LZTURQGOBYFIPX-SFHVURJKSA-N	404.898	1.925	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@H](c3ccccc3OCC)NC(=O)N2)CC1	67287918	LZBISGAISXGVMG-FQEVSTJZSA-N	414.506	1.670	30	40	HDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1	102736075	IFSSZULOEMUMHL-GHNGSUTGSA-N	414.462	1.384	30	40	HDEB	
COC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O	409186227	ZDMDMDBBEOOUFB-MHWRWJLKSA-N	409.398	1.495	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	5377034	ZWXWUBFLSCXHKZ-BFESSNOMSA-N	400.453	1.682	30	40	HDEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CC[C@@H](OCc3ccccn3)C2)cc1	79110099	FASXYTRJKYKGHR-GOSISDBHSA-N	414.487	1.705	30	40	HDEB	
N#CC1(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)CCCC1	9386315	BNCDIFWRNPUHCU-UHFFFAOYSA-N	408.499	1.475	30	40	HDEB	
CCOc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309017	LCRQZKQYKCZSEU-AUVQNDJMSA-N	412.489	1.552	30	40	HDEB	
COc1cc(/C=C2/NC(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)ccc1O	104301039	BYBRECSTMAPGQU-XYJZDTFCSA-N	406.350	1.979	30	40	HDEB	
Cn1c(=O)c2c(ncn2CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)n(C)c1=O	6154015	ALCGBCCRSGYOJU-UHFFFAOYSA-N	415.409	1.578	30	40	HDEB	
N#CCCN(CCC#N)C(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O	12820626	HVVJOOQYFBPTFR-UHFFFAOYSA-N	401.452	1.162	30	40	HDEB	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	936070097	XYPJAWWDSQFSQA-XTFBHACPSA-N	420.458	1.525	30	40	HDEB	biogenic,in-vitro
Cc1nnc2ccc(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@@H]4C3)nn12	1888914276	WKMGRSIPQPUKEI-HOTGVXAUSA-N	409.475	1.061	30	40	HDEB	
COc1cc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC#N	2620546	BLHJLTVDVQGFNF-WEVVVXLNSA-N	415.471	1.617	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5322625	HICATRTYXXTLFH-YHCMSDNUSA-N	400.453	1.288	30	40	HDEB	
N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)cc1	12031525	YTZGJXOFIVEXGR-HNNXBMFYSA-N	422.459	1.910	30	40	HDEB	
C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(S(N)(=O)=O)ccc21	100875600	JWSCOQKDYIBBSA-ICFOKQHNSA-N	422.469	1.694	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccco1	102719185	OCVDXPMLTXNSPI-UYTDBDHRSA-N	402.359	1.618	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)[C@H]1CCCO1	105349842	HYTFZAUPYQAMQU-DOLUGPGNSA-N	412.508	1.644	30	40	HDEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)c1	9360155	PCWMSMAEYYWGER-SFHVURJKSA-N	417.414	1.884	30	40	HDEB	
N#Cc1c(CCCNC(=O)c2cnc3sccn3c2=O)nn(-c2ccccc2)c1N	32827947	MPCLOFTYQTWXSR-UHFFFAOYSA-N	419.470	1.758	30	40	HDEB	
C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc4c(c3)OCCO4)c(=O)c21	49006594	BCPGDIVYYLIOOU-UHFFFAOYSA-N	414.443	1.278	30	40	HDEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1	5943953	ZTMRESZQNUGLTB-OGRXGRENSA-N	417.443	1.097	30	40	HDEB	
C=CCNC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O	7738429	KRJWYSYBRBWGAT-UHFFFAOYSA-N	409.490	1.756	30	40	HDEB	
CO/N=C(\C(=O)NN1CC(=O)S[C@H]1c1ccccn1)c1csc(NC(C)=O)c1	8925968	YLCLQZCNKQQEQS-SZHLLGMXSA-N	419.488	1.757	30	40	HDEB	
C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)=O)c1=N	16741232	WMTNKOYNSBOLML-UHFFFAOYSA-N	409.446	1.306	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccco1	102548580	AWMHTYCXLRUADA-UYTDBDHRSA-N	402.359	1.618	30	40	HDEB	
COC(=O)COc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409352213	ZGPDJTWMDFLGRW-UHFFFAOYSA-N	413.386	1.553	30	40	HDEB	
Cc1ccc(C)c(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312922	SFQRIJHTGIFSRZ-AUVQNDJMSA-N	412.489	1.006	30	40	HDEB	
N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)n1	585293396	GRPDBUSXFSYFHS-MRXNPFEDSA-N	413.507	1.934	30	40	HDEB	
CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2ccc(OC)cc2OC)[nH]c1=O	13550763	JZLLNUVDCKROFH-UHFFFAOYSA-N	403.439	1.650	30	40	HDEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c1	32871455	UJKAMQLDDMURDN-UHFFFAOYSA-N	412.446	1.411	30	40	HDEB	
N#C[C@@H](c1ccc(Br)cc1)N1CCN(CCN2C(=O)CNC2=O)CC1	95454668	QNHRLYMCCHXHPD-HNNXBMFYSA-N	406.284	1.183	30	40	HDEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	101312265	ZEJOZMGFQYMJCG-LWPKIGSASA-N	414.306	1.964	30	40	HDEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1	102597219	PMDPENFTUGMOIM-GROYHEBESA-N	415.398	1.497	30	40	HDEB	
CC(=O)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4897139	TYKFSLOWQCQNQJ-BLACJIEISA-N	404.503	1.920	30	40	HDEB	
C=CCn1c(SCC(=O)Nc2ccccc2CC)nc2c1c(=O)n(C)c(=O)n2C	4908488	OTBIBYXBKRJZPS-UHFFFAOYSA-N	413.503	1.913	30	40	HDEB	
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCC#N)c(OC)c1)n2CCOC	6651154	JMBLEFMWGFXAAP-UHFFFAOYSA-N	413.434	1.521	30	40	HDEB	
N#Cc1c2n(c(=O)n(CC(=O)Nc3cc(C4CC4)nn3-c3ccccc3)c1=O)CCC2	31739751	UQOJSICBTUMDOV-UHFFFAOYSA-N	416.441	1.530	30	40	HDEB	
CC(C)CN(C(=O)CN1C(=O)CS/C1=C\C(=O)C1CC1)[C@H]1CCS(=O)(=O)C1	36395243	YAGDKBNHGOJOKN-YCTMVFBPSA-N	414.549	1.054	30	40	HDEB	
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	118913292	WXURHACBFYSXBI-PVPUGKNISA-N	410.457	1.844	30	40	HDEB	
COC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C#N)[C@H]1c1ccccc1	5035031	YSKCBOLOLWEQPF-XCMFGDQWSA-N	415.474	1.511	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	5206210	OOKPZKSDHRRHNT-OMLJAZAOSA-N	408.423	1.953	30	40	HDEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2	5615886	NMVQFAZUHGVWBT-SFHVURJKSA-N	422.485	1.485	30	40	HDEB	
C[C@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	118913293	WXURHACBFYSXBI-AWPBWQKJSA-N	410.457	1.844	30	40	HDEB	
COc1ccc(/N=C2/S[C@@H](C(=O)N3CCC(C(N)=O)CC3)CC(=O)N2C)cc1	83309683	RUVGBRGTXJOZDO-RLBWVDARSA-N	404.492	1.371	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	101312283	KOPHUUDIYQRMQH-DDGKQPTKSA-N	419.322	1.697	30	40	HDEB	
CC(C)CN(C=Nc1nc(O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)CC(C)C	299888401	IACKLMZRCQEVJD-RRFJBIMHSA-N	406.487	1.446	30	40	HDEB	
N#Cc1cc2c(nc1N1C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C1)CCOC2	1166023715	XKVKMWGGDJNVPF-ROUUACIJSA-N	410.499	1.783	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	6659837	ZXMDQAFMTFVMSB-DOEIWPLQSA-N	408.501	1.670	30	40	HDEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)c2c(N)n(CCC)c(=O)[nH]c2=O)cc1	10524261	QGZIKUMSJBWXMH-JXMROGBWSA-N	413.430	1.533	30	40	HDEB	
CS(=O)(=O)OC[C@H]1[C@@H]2C=C[C@H]([C@H]1COS(C)(=O)=O)[C@]13C=C[C@]21CC=CC3	104286599	BOSSPJDWKCROFO-CKYTUPMTSA-N	400.518	1.880	30	40	HDEB	
Cn1c(=O)c2c(nc(NN=Cc3ccc(O)cc3)n2Cc2ccc(F)cc2)n(C)c1=O	5358516	WKHTTYLHGQCDSX-UHFFFAOYSA-N	422.420	1.773	30	40	HDEB	
CON(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)c1	9254066	XXAJMRBVYDIRTR-AWEZNQCLSA-N	423.472	1.667	30	40	HDEB	
C=CCn1c(=O)c2c(nc3n(CCc4ccc(OC)c(OC)c4)c(C)cn23)n(C)c1=O	13811670	ICIPVHDYUKFPAC-UHFFFAOYSA-N	423.473	1.904	30	40	HDEB	
COc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCOCC2)cc1	23107428	CYXXYKUVBQBOGY-FQEVSTJZSA-N	408.458	1.695	30	40	HDEB	
C=C(C)CN(CC)C(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1	36384441	ZMHRMNZJTOEFIW-UHFFFAOYSA-N	412.581	1.534	30	40	HDEB	
CCN1C(=O)/C(=C/c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C(O)=NC1=S	59182330	ILDTWKAXZYEMMT-UKTHLTGXSA-N	410.477	1.442	30	40	HDEB	
O=S(=O)(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F	59306708	MYIAPBDBTMDUDP-UHFFFAOYSA-N	412.229	1.074	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	6658580	ZTSBKYPYOTZJOB-YOSPKHMWSA-N	404.416	1.431	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299086	ZPDDKTAKLGEGJV-CQXJFRPQSA-N	402.881	1.806	30	40	HDEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O	409126053	GRHWIXKRQPZCNJ-VZUCSPMQSA-N	411.208	2.000	30	40	HDEB	
C#CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1	19056994	NBBZPFKWWWTCJG-UHFFFAOYSA-N	406.504	1.305	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	85959541	YZCAXCLLBWHFLS-NMLAZXIESA-N	422.474	1.603	30	40	HDEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)ccc1OCC#N	2656312	UMDVXFJBIVBCMW-YCRREMRBSA-N	409.398	1.892	30	40	HDEB	
N#Cc1c(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)n[nH]c1N	9367094	IOQWQIVJOCXFJD-GFCCVEGCSA-N	422.536	1.075	30	40	HDEB	
COc1ccc([C@H](CNC[C@H](O)COc2ccc(C#N)cc2)N2CCOCC2)cc1	22935204	CGYNPLWBORHCIW-REWPJTCUSA-N	411.502	1.970	30	40	HDEB	
N#Cc1c(N2CCN(CC(=O)N3CCOCC3)CC2)nc(-c2ccco2)c2c1CCC2	95346259	COAACEZFZFKGTK-UHFFFAOYSA-N	421.501	1.683	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(O)cc1O)n2Cc1ccc(F)cc1	9014037	FPCYFDHMSZCYPR-LSFURLLWSA-N	424.392	1.468	30	40	HDEB	
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCOCC2)cc1	22998847	DFCQSEFXDATYRR-NRFANRHFSA-N	421.501	1.752	30	40	HDEB	
N#Cc1c(N2CCOCC2)nc(N)c2c(N)nc3c(c12)C(=O)CN3Cc1ccccc1	25572185	JZXBPOHJGNYNCQ-UHFFFAOYSA-N	415.457	1.705	30	40	HDEB	
N#CCCN(Cc1cccnc1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	6497135	QYOZKMRNZKJUCX-UHFFFAOYSA-N	414.487	1.659	30	40	HDEB	
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5956081	QPMPADMFJMVFQR-YYWYGQEZSA-N	422.890	1.690	30	40	HDEB	
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5956083	QPMPADMFJMVFQR-PNKHAZJDSA-N	422.890	1.690	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	6658946	MXPIHTOQQXTDFM-XMPKOVAPSA-N	404.897	1.596	30	40	HDEB	
NC(=S)N1N=C(c2ccccc2)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O	13943124	VRYXAIHNIVNOPB-RGEXLXHISA-N	413.375	1.761	30	40	HDEB	
N#Cc1ccc(C(=O)N2CCN([C@@H]3CCCN(Cc4ccccc4)C3=O)CC2)nc1	96001414	NAKYXNNFQACNLB-OAQYLSRUSA-N	403.486	1.902	30	40	HDEB	
C=CCSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccc(OC)cc3)n12	12391877	YQCUCERLYWMQBP-UHFFFAOYSA-N	410.459	1.629	30	40	HDEB	
COc1ccc(-c2csc(C3=C(N)N([C@@H]4CCS(=O)(=O)C4)CC3=O)n2)cc1	13682372	OENTYGYHDCIPOB-GFCCVEGCSA-N	405.501	1.518	30	40	HDEB	
C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1[C@@H]1CCS(=O)(=O)C1	21999419	ZAPBLMCXRMUTSD-DYVFJYSZSA-N	411.553	1.513	30	40	HDEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccccc2C(=O)O)C1=O	2334211	UOTNOYWHXJTBRC-XSFVSMFZSA-N	412.387	1.551	30	40	HDEB	
C=CCNC(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl	3302810	XZWCEVZLEXQXIV-ITKZLYELSA-N	401.872	1.063	30	40	HDEB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1C#N	12766453	YWSQYCIGCXYFMQ-CYBMUJFWSA-N	419.434	1.936	30	40	HDEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H](C)C[C@H](C)O)nnc12	72293620	AACKHQZVALMJLU-KBPBESRZSA-N	415.519	1.846	30	40	HDEB	
C=C(C)CN(CC)C(=O)CSc1nc(C)nc2c1c(=O)n(C)c(=O)n2CC(C)C	10525500	WRNWQQCTZZCNIW-UHFFFAOYSA-N	419.551	1.971	30	40	HDEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CN(C)C)c1ccccc12	54670895	FGJJGDNWUQZKPA-QFIPXVFZSA-N	411.458	1.561	30	40	HDEB	
C=CCN1C(=O)/C(=C\N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)C(=O)N=C1S	102575579	DLIDSTZNVVYSBJ-SYCZXOQXSA-N	412.471	1.566	30	40	HDEB	
O=C1Nc2ccc(Br)cc2C1=NNc1ncc(F)c(N2CCOCC2)n1	409224568	MLHVYHCSPVKXSM-UHFFFAOYSA-N	421.230	1.983	30	40	HDEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)Nn4cnnc4)cs3)n2)C1	585293422	HEODJEGNKGIYKF-CYBMUJFWSA-N	409.479	1.960	30	40	HDEB	
CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccccc1OC	4862956	YYPVANGPPPMEJQ-PSHVLCQKSA-N	409.442	1.433	30	40	HDEB	
C=CCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	5850120	XYHLPNMTNMGCEE-CQSZACIVSA-N	421.544	1.710	30	40	HDEB	
N=C1NN(c2ccccc2)C(=O)/C1=C/NC(=S)N/N=C1/C(=O)Nc2ccccc21	8665276	ACHKVNZYBMSRRZ-JLHYYAGUSA-N	405.443	1.219	30	40	HDEB	
C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1[C@H]1CCS(=O)(=O)C1	21999433	ZAPBLMCXRMUTSD-SUMWQHHRSA-N	411.553	1.513	30	40	HDEB	
O=C(CCNS(=O)(=O)c1cccnc1)NCC#Cc1cccc(C(F)(F)F)c1	37176027	MPMALYVSEYULMI-UHFFFAOYSA-N	411.405	1.937	30	40	HDEB	
Cc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	5204098	JZZVYCZPXDJGGC-VLCBPTRESA-N	400.453	1.600	30	40	HDEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	5301994	TWZKDOXSDLSSDK-CSIMIJJJSA-N	411.549	1.781	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3C2)CC1	12926818	QWPBTQZJWDSDTQ-SFHVURJKSA-N	411.483	1.642	30	40	HDEB	
Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)/N=C1/NCCS1	9263957	VOJGYGTXDVBYBO-UHFFFAOYSA-N	424.939	1.710	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccn1)c1ccc([N+](=O)[O-])cc1	9360578	IZTXPBMUDSNTKC-KRWDZBQOSA-N	413.386	1.577	30	40	HDEB	
Cn1c(=O)n(CC(=O)NC2(C#N)CCCCCC2)c(=O)c2ccc(C(F)(F)F)nc21	26131758	VGSCKKSJSDYNSE-UHFFFAOYSA-N	423.395	1.847	30	40	HDEB	
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@@]2(C)[C@]12CO2	257513971	PNKLMTPXERFKEN-MBQBABHMSA-N	424.490	1.122	30	40	HDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@@H]2c2ccc(O)cc2)cc1	3766486	GWEIBPFKTCZAIE-LJQANCHMSA-N	412.442	1.561	30	40	HDEB	
O=C1/C(=C2/Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21	4416133	CFZXDJWFRVEWSR-YPKPFQOOSA-N	422.396	1.308	30	40	HDEB	in-vitro
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1	5147935	AJIDHEWQBQKZTF-UHFFFAOYSA-N	422.533	1.754	30	40	HDEB	
CN1c2ccc(F)cc2N(CCNS(=O)(=O)c2ccc(C#N)cc2)S1(=O)=O	575614033	ZLZPRFLQWHRUBY-UHFFFAOYSA-N	410.452	1.177	30	40	HDEB	
COCCn1cnc2c(N3C[C@H]4CN(c5ncc(C#N)cc5Cl)C[C@@H]4C3)ncnc21	1888913581	ODNLEKUVZVHNMB-HUUCEWRRSA-N	424.896	1.965	30	40	HDEB	
C#CCN1C(=O)[C@]2(C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	2497129	QBIXTHUKSSZDJA-QFIPXVFZSA-N	410.426	1.505	30	40	HDEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1	9806956	GPCGSGWHODLWPX-CQSZACIVSA-N	418.500	1.528	30	40	HDEB	
CCc1nn2c(=O)cc(CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)nc2s1	12947204	ADYCOHATVCAQAM-IBGZPJMESA-N	408.443	1.552	30	40	HDEB	
COc1c([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc2c(c1OC)OCO2	100255163	VKSJEAMPPSJXCP-CMPLNLGQSA-N	420.378	1.233	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)n(Cc2ccco2)c1C	9477870	GGIYSOQBSRXWOB-OAHLLOKOSA-N	404.492	1.675	30	40	HDEB	
N#Cc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	12564621	SAMXOOFTGBHNEE-DEDYPNTBSA-N	415.431	1.933	30	40	HDEB	
N#CC1(C(=O)N2CCN([C@@H]3CCCN(C4CCOCC4)C3=O)CC2)CCCCC1	95998339	MHGHDVXQOAVHES-LJQANCHMSA-N	402.539	1.775	30	40	HDEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COC(C)C)c1ccccc1	4032328	SUVXKOCYELDGFO-LJGKHRNASA-N	414.466	1.045	30	40	HDEB	
C#CCN1CCC(C(=O)Nc2cc(C(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)CC1	72277301	KTECDAHROPXOPL-INIZCTEOSA-N	406.552	1.824	30	40	HDEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cc(OC)c(OC)c(OC)c1)N2	105627624	DIHSXBNQRQAWDA-XYOKQWHBSA-N	401.419	1.632	30	40	HDEB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(=O)O)cc1)C1=C(N2)c2ccccc2C1=O	3646261	XLKNPAGEJYZBDW-CQSZACIVSA-N	401.378	1.937	30	40	HDEB	
Cc1nn(CC(=O)NCC(=O)Nc2ccccc2Br)c(=O)c(C#N)c1C	13005261	UTXQFVSNYVXXPN-UHFFFAOYSA-N	418.251	1.249	30	40	HDEB	
COc1ccc(OC)c(NC(=O)CSc2sc3c(=O)[nH]c(=O)[nH]c3c2C#N)c1	13990411	CHLJCPHXQBITQI-UHFFFAOYSA-N	418.456	1.898	30	40	HDEB	
C=CCNc1nc(C(=O)O[C@@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cs1	14240632	XCWVFLPFQJNSQH-RYUDHWBXSA-N	401.510	1.322	30	40	HDEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccc3Cl)CN2)cc1	19330244	CESAHZHCSKLDKK-UHFFFAOYSA-N	421.910	1.953	30	40	HDEB	
C=CCOC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22805101	UTYHOOZDMROSAN-LJQANCHMSA-N	423.513	1.617	30	40	HDEB	
COc1cccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCOCC2)c1	23107099	OLRSQILJYZWFAY-HXUWFJFHSA-N	408.458	1.695	30	40	HDEB	
Cc1csc([C@](O)(CC(=O)OCC(=O)N(CCC#N)CCC#N)C(F)(F)F)n1	62580300	QQXDJFFVCQLIJU-OAHLLOKOSA-N	418.397	1.791	30	40	HDEB	
Cc1oc(NC(=O)[C@H](C)N2CCC(N[C@@H]3CCS(=O)(=O)C3)CC2)c(C#N)c1C	95962956	LDFQLHHTUPUWNV-XJKSGUPXSA-N	408.524	1.336	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)[C@@H]1CCCO1	9488326	HYTFZAUPYQAMQU-DGPHOGNSSA-N	412.508	1.644	30	40	HDEB	
Cc1cc(C)nc(N/C(=N\C(=O)CSc2ncccn2)NCCc2c[nH]cn2)n1	14729880	TXWLBUDPXBJOSG-UHFFFAOYSA-N	411.495	1.526	30	40	HDEB	
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1	20005082	HKJDPSUCMONKHL-KRWDZBQOSA-N	404.488	1.896	30	40	HDEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(=O)O	254734184	DEKOZJHYEARQFI-KUDNYVPYSA-N	404.806	1.953	30	40	HDEB	
C=CCn1c(=O)/c(=C/c2ccccn2)s/c1=C(/C#N)c1nnc2n1CCCCC2	3176235	NNMYQTFUSQCRJD-VPOWYEQASA-N	404.499	1.360	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2Cc2ccc(F)cc2)n(C)c1=O	4135571	RCZQYUNGSOELFP-FOKLQQMPSA-N	407.409	1.462	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	5486225	JSHANEVQVKNTMY-IKZORZIJSA-N	410.473	1.355	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894529	NUCJUNLGIPQTEI-DOEIWPLQSA-N	408.501	1.670	30	40	HDEB	
N#Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1	575421489	IPLNRHTVBIRHNU-MRXNPFEDSA-N	419.484	1.276	30	40	HDEB	
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1	2364754	SLSWTOBWTIMVKK-VMPITWQZSA-N	409.518	1.237	30	40	HDEB	
CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(OCC)cc1	12657278	QMNAXMQXFDUTGE-XFGYDDDFSA-N	423.469	1.823	30	40	HDEB	biogenic
Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)c4cccc(C#N)c4)CC3)nc12	28556965	SGMMWXODIWHSNP-UHFFFAOYSA-N	419.489	1.853	30	40	HDEB	
C[C@@H](C(=O)Nc1sccc1C#N)N1CCN(CC(=O)N2CCCCCC2)CC1	95401234	GWXSBPXKCPTLFC-INIZCTEOSA-N	403.552	1.967	30	40	HDEB	
Cc1ccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301734	LEAQTUSPOBBPEO-RHDHSSKXSA-N	410.517	1.847	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1	9743806	ZEGMSWHMTFOFLS-UHFFFAOYSA-N	422.470	1.286	30	40	HDEB	
COC(=O)/C=c1/s/c(=C(/C#N)C(=O)Nc2ccccc2)n(-c2ccccc2)c1=O	13688292	BIMOWFCBHXQNFX-LRAWPCGGSA-N	405.435	1.165	30	40	HDEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2NC(N/N=C\c3ccccc3)=NC2=O)cc1	61721527	VEFOPZKGHCPGSF-VYZAVGSRSA-N	407.430	1.670	30	40	HDEB	
C=CCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1	4285730	ZWPSGRBQNARSDM-HNNXBMFYSA-N	406.533	1.869	30	40	HDEB	
N#Cc1ccc(OC[C@H](O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1	32721121	CIPSSWIQBSOCES-HXUWFJFHSA-N	412.465	1.693	30	40	HDEB	
Cc1cc(C)cc(-n2nnn([C@H]3C/C(=N/NC(N)=S)[C@H]4OC[C@H]3O4)c2=S)c1	105261005	FFLINNROFJNWBV-PTQUYRMHSA-N	405.509	1.291	30	40	HDEB	
CN1CCO[C@@H]1C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118926225	VKHXYZXJOXQKDP-IOKWLAQHSA-N	415.530	1.853	30	40	HDEB	
COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1C)[N+](C)(CC(N)=O)CC3)OCO2	1816256	XTGFQJQJCDIKLY-UBDBMELISA-O	412.466	1.900	30	40	HDEB	
C=CCn1c(N2CCN(S(=O)(=O)CC)CC2)nc2sc3c(c2c1=O)CCCC3	12321581	YTWCESNTKOZICS-UHFFFAOYSA-N	422.576	1.995	30	40	HDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	13690151	JNOCMEACWNXXRQ-FQEVSTJZSA-N	424.501	1.947	30	40	HDEB	
CC(=O)NCCN/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O	20575913	ULUTUHGSSKVFKX-YBEGLDIGSA-N	423.491	1.987	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300408	ZWXWUBFLSCXHKZ-USHDUVECSA-N	400.453	1.682	30	40	HDEB	
C=CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1c(C)cc(C)cc1C	4554177	RVZBDHGHWFNRJY-SFHVURJKSA-N	421.563	1.964	30	40	HDEB	
COc1ccc(C(=O)OCc2ccccc2C#N)cc1S(=O)(=O)N1CCOCC1	6886244	XQQQDAUEKVOGMP-UHFFFAOYSA-N	416.455	1.945	30	40	HDEB	
S=C(NCCN1CCOCC1)N/N=C/c1ccccc1I	25388512	FEBNSPUTVORKPM-GZTJUZNOSA-N	418.304	1.421	30	40	HDEB	
CC(C)CN1CCN(C)C(=O)C12CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2	96230278	UNUFMAIKDKIWSQ-UHFFFAOYSA-N	404.536	1.512	30	40	HDEB	
CN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)S(=O)(=O)c1cccc(C#N)c1	103510254	VVYYPCBNJUDWOO-HZPDHXFCSA-N	403.460	1.271	30	40	HDEB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(C#N)cc1	4286641	RFFNPGVXVKHSRQ-PXAZEXFGSA-N	408.863	1.983	30	40	HDEB	
CN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)CC1	12421180	HPXAFLAUYXRSRN-UHFFFAOYSA-N	401.492	1.750	30	40	HDEB	
COc1cccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	5240652	PWFODRFQFCSELM-OKBFYLISSA-N	410.517	1.471	30	40	HDEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	8667112	GHVZYTMGMOTXHE-INIZCTEOSA-N	417.399	1.731	30	40	HDEB	
CN(CC(=O)NCCc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C#N)cc1	31354875	BWZDXYSPYJZKPY-UHFFFAOYSA-N	415.471	1.309	30	40	HDEB	
COc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	5201216	XQGWVCXBGDYSHD-YQTDRKPDSA-N	412.489	1.552	30	40	HDEB	
CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C	6625772	IVSROMBHVHIIMA-UHFFFAOYSA-N	414.487	1.853	30	40	HDEB	
COc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1OC	13372203	DHBAQSITMOPJCL-KTKRTIGZSA-N	404.448	1.474	30	40	HDEB	
Cn1c(N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c(C#N)c(=O)n(C)c1=O	14305661	KVYALAUSAILWBK-UHFFFAOYSA-N	422.514	1.401	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](N[C@@H](C)c3ccccc3)[C@@H]3CO[C@@H]2O3)cc1	100703804	DXIMAQSOGTXDBC-YJQMPPAXSA-N	419.499	1.904	30	40	HDEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301490	TWZKDOXSDLSSDK-SVQNHAPJSA-N	411.549	1.781	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	104199352	YZCAXCLLBWHFLS-YRZUVZMSSA-N	422.474	1.603	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)n(C[C@@H]2CCCO2)c1C	9549160	NLEYUGVOVFFDAB-HOTGVXAUSA-N	408.524	1.213	30	40	HDEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1	12421011	CLTYQFOXEBKHLQ-UHFFFAOYSA-N	403.464	1.165	30	40	HDEB	
O=[N+]([O-])c1ccc(O)c(/C=N\N2CCN(/N=C/c3cc([N+](=O)[O-])ccc3O)CC2)c1	17422707	CNNJROHGOFQMMF-UHWBUFEVSA-N	414.378	1.900	30	40	HDEB	
N#Cc1c(CCCNC(=O)NCC(=O)NCC(F)(F)F)nn(-c2ccccc2)c1N	58179834	WGWBNODGEPMLTF-UHFFFAOYSA-N	423.399	1.236	30	40	HDEB	
C#CCOc1ccc([C@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)cc1OC	72324634	QKQBSFPIBYXQSM-HNNXBMFYSA-N	402.399	1.943	30	40	HDEB	biogenic
N#CCSc1cccc(C(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)c1	95998890	SOGWDEZUMNSSLV-QGZVFWFLSA-N	409.533	1.569	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311489	LXFLCLLTFCKKFB-PFGJVDIUSA-N	408.423	1.953	30	40	HDEB	
CCOC(=O)COc1c(Br)cc(/C=N/NC(N)=S)cc1OCC	408728980	BIOBDAYMVJHCRP-REZTVBANSA-N	404.286	1.957	30	40	HDEB	
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1	6366016	AZCPIGNPZRMYAT-LBPRGKRZSA-N	405.407	1.546	30	40	HDEB	
COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3c(F)cccc3F)N2)cc1	71288237	NSUTWADOAUJWHE-GTQIFZCBSA-N	401.373	1.780	30	40	HDEB	
CCN1Cc2c(ccc(F)c2C#N)O[C@@H](C)CNC(=O)c2c(N)nn3ccc1nc23	1772768852	UUDPUQDMSHQSKH-NSHDSACASA-N	409.425	1.859	30	40	HDEB	
COCCn1cnc2c(N3C[C@H]4CN(c5ncc(C#N)cc5Cl)C[C@H]4C3)ncnc21	1888913579	ODNLEKUVZVHNMB-GASCZTMLSA-N	424.896	1.965	30	40	HDEB	
CCCCn1c(N)c(N(CC(C)C)C(=O)COc2ccc(C#N)cc2)c(=O)[nH]c1=O	8943812	XLMFCCKAKVNRNO-UHFFFAOYSA-N	413.478	1.859	30	40	HDEB	
NS(=O)(=O)c1ccc(/N=C2\NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S2)cc1	9971530	XSMTYFMUFFLONG-HNNXBMFYSA-N	407.448	1.965	30	40	HDEB	
C=CCNC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC	12581902	VUANYSSRYQMMLU-UHFFFAOYSA-N	406.508	1.312	30	40	HDEB	
COc1ccc(NC(=O)c2ccc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)cc2)cc1	14222022	AEECKBODMUBJQP-UHFFFAOYSA-N	405.414	1.960	30	40	HDEB	
CC(=O)c1cccc(S(=O)(=O)/N=C(\O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)c1	40145340	WHQKNSAFUZTNEK-QGZVFWFLSA-N	414.443	1.655	30	40	HDEB	
COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(OC)c1OC	9138512	FHQRKBPGMVVXHU-GIJQJNRQSA-N	410.408	1.714	30	40	HDEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101307788	JHNDVJPXASKRQW-DRYFDLRVSA-N	414.306	1.964	30	40	HDEB	
CCc1nnc2ccc(N3C[C@@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)nn12	1888930565	SGILETFVRIORKC-HZPDHXFCSA-N	423.502	1.315	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5322627	HICATRTYXXTLFH-VLCBPTRESA-N	400.453	1.288	30	40	HDEB	
C=CCN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21	15319108	IINZGVRPGZAYQZ-QHYAIYAISA-N	401.466	1.860	30	40	HDEB	
C=CCn1c(SC[C@H](O)COc2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	32751181	HAHQLIKBTIMDJT-LSDHHAIUSA-N	409.533	1.898	30	40	HDEB	
NS(=O)(=O)c1ccc(/N=C/C(Cl)=C/Nc2ccc(S(N)(=O)=O)cc2)cc1	104318624	SAYWXISTOHVFED-ZDCNUQNWSA-N	414.896	1.876	30	40	HDEB	
CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc(F)cc2)CC1	22796042	QXTKSASYAKJALG-FQEVSTJZSA-N	409.465	1.741	30	40	HDEB	
COCCN(CCCN(C)C)C(=O)NCCCc1nn2c(C)cc(C)nc2c1C#N	47065784	JQVIBYDSFWEHQF-UHFFFAOYSA-N	415.542	1.760	30	40	HDEB	
N#CCc1ccc(OCC(=O)N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)cc1	96005791	YXOBWRQOFYNSRQ-IBGZPJMESA-N	405.520	1.984	30	40	HDEB	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)[C@H]2CCc3nccn3C2)c1	97165031	OJKZAIWHABGBPQ-HOEZRSETSA-N	401.492	1.897	30	40	HDEB	
C#CCn1/c(=N/C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2cc(CC)ccc21	101125557	LXYHBBIZKOBHKL-MVZUJROASA-N	405.545	1.997	30	40	HDEB	
Cc1cc(N2CCN(c3nc4sccn4c3C#N)CC2)nc(N2CCOCC2)n1	2086889595	YGSCENRQHCVJJV-UHFFFAOYSA-N	410.507	1.529	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	13733671	CYWGDLKKYIRDOG-SFHVURJKSA-N	411.462	1.332	30	40	HDEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C	32776458	IHUHMYZXXMNEBL-GDZNZVCISA-N	413.569	1.327	30	40	HDEB	
Cc1cc(NC(=O)CCc2c(C)nn(CCC#N)c2C)n([C@H]2CCS(=O)(=O)C2)n1	58129495	UFKMKAJAOOTXPQ-INIZCTEOSA-N	418.523	1.849	30	40	HDEB	
C[C@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	254080638	WXURHACBFYSXBI-SAHBXESOSA-N	410.457	1.844	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5205765	URKQCMABCFNQNR-BAEHRGANSA-N	414.480	1.678	30	40	HDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1=O	7837386	PIDOZBDIZNLTNQ-MRXNPFEDSA-N	424.501	1.300	30	40	HDEB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)[C@H](C#N)c2nc(C)cs2)c1	23104555	GHMWQMGIEPQUNX-AWEZNQCLSA-N	408.505	1.520	30	40	HDEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101299943	QZLNAXJOASOEIE-AUVQNDJMSA-N	411.505	1.219	30	40	HDEB	
CN(C)CCCC(=O)N1CCOC[C@@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	306135003	OEGVTVXPEAFMNA-WIYYLYMNSA-N	401.511	1.484	30	40	HDEB	
Cn1c(N/N=C/c2ccccn2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C	8559864	NBYXDDJOEZFZHR-FOKLQQMPSA-N	407.409	1.462	30	40	HDEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cn3ccc(=O)[nH]c3=O)c2)c1	32908416	HCPWLSGTZARPHD-UHFFFAOYSA-N	403.394	1.362	30	40	HDEB	
C=CCn1c(N2CCN(Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952534	FMFCCBNQUZWIDY-UHFFFAOYSA-N	414.897	1.585	30	40	HDEB	
CC(C)(C)OC(=O)N1CC(OCC(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)C1	78996455	WRBQSEIZKKKBHN-SFHVURJKSA-N	414.506	1.859	30	40	HDEB	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O	7779255	LBQMFUOZARDUKM-OAHLLOKOSA-N	413.430	1.488	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9240750	ZKZHDSBLWYBIHH-FXDIGPMBSA-N	424.500	1.746	30	40	HDEB	
C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O	9242406	WSULMUKHBYXBPV-FOCLMDBBSA-N	409.446	1.825	30	40	HDEB	
N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3ccccc23)CC1	36354402	LRADTUYVROEDSJ-FQEVSTJZSA-N	419.441	1.940	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](N[C@@H](C)c3ccccc3)[C@@H]3CO[C@@H]2O3)cc1	100703808	DXIMAQSOGTXDBC-RNEOQEHVSA-N	419.499	1.904	30	40	HDEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@]12C#N	22172502	ZAOBHYPQBJKYOM-BDTNDASRSA-N	413.437	1.822	30	40	HDEB	
N#Cc1c(N2CCOCC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3c1ccccc1	23956525	RBGSYOSWTJVCBV-UHFFFAOYSA-N	401.430	1.723	30	40	HDEB	
Cc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318122	ZDMBMAQWDXCZAD-NIQMNWOISA-N	412.489	1.006	30	40	HDEB	
Cn1c(=O)c2c(nc(NN=Cc3ccncc3)n2Cc2ccc(F)cc2)n(C)c1=O	252429276	RCZQYUNGSOELFP-UHFFFAOYSA-N	407.409	1.462	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccnc1)c1ccc([N+](=O)[O-])cc1	9009341	HMBBSCANZXHSAY-KRWDZBQOSA-N	413.386	1.577	30	40	HDEB	
CCOC(=O)c1c(C)oc2ncn(C[C@H](O)COc3ccc(CC#N)cc3)c(=O)c12	12941916	NMUPUMFZYYOFBN-HNNXBMFYSA-N	411.414	1.981	30	40	HDEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1)[C@@H]1CCS(=O)(=O)C1	19585877	GQEJAKXQXHEYTC-HXUWFJFHSA-N	420.494	1.926	30	40	HDEB	
C=C1C(=O)[C@]23[C@@H](OC)C[C@H]4[C@@]5(CCC[C@@]4(C)C(=O)OC5)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O	100643834	ZQIGHWRHTAZXRJ-OUQLZHOGSA-N	418.486	1.809	30	40	HDEB	
C=CCn1c(S)nc2cc(C(=O)NCCC3CCS(=O)(=O)CC3)ccc2c1=O	101905836	MTMWQPJPMCQWLX-UHFFFAOYSA-N	421.544	1.816	30	40	HDEB	
CC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	104262057	KEULITJLZYZYPU-CQSZACIVSA-N	420.418	1.620	30	40	HDEB	
NC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409407861	VRFSUAXXKUEARD-KUDNYVPYSA-N	418.247	1.454	30	40	HDEB	
N#C[C@@H]1C(N)=NC(SCC(=O)Nc2nccs2)=C(C(N)=O)C12CCCCC2	3619013	NYLMDIWSFXZHGZ-SNVBAGLBSA-N	404.521	1.973	30	40	HDEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc(C)c(CC(N)=O)s3)CC2)o1	31917585	XLAYQRCRBFFOCM-UHFFFAOYSA-N	420.520	1.088	30	40	HDEB	
CCOc1ccc2cc(C#N)c(SCC(=O)Nc3c(C)[nH]c(=O)[nH]c3=O)nc2c1	35311893	RKXMKPVHKHIPSV-UHFFFAOYSA-N	411.443	1.921	30	40	HDEB	
C#CCOc1cc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)ccc1OC	71279910	KQHPGCNHXLYECE-OAHLLOKOSA-N	402.399	1.943	30	40	HDEB	
N#Cc1cccc(C(=O)N2CC3(C2)CN(CC2CC2)[C@H](C(=O)N2CCCCO2)CO3)c1	575402566	CLKOHMPDGQOKQG-FQEVSTJZSA-N	424.501	1.418	30	40	HDEB	
N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1	9139600	YCOVYMUXNWGZJH-DYTRJAOYSA-N	415.431	1.955	30	40	HDEB	
CCOc1ccccc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	16741100	ZWCZMPDYAMGKEZ-CAJFYDCNSA-N	412.489	1.552	30	40	HDEB	
CCOc1ccc2nc(N=C3NCN(CCCN4CCOCC4)CN3)nc(C)c2c1	19325512	LKZFZAYVFUGGHP-UHFFFAOYSA-N	413.526	1.457	30	40	HDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12	3420362	XHQAVMOIVQXKSH-GTNSWQLSSA-N	409.489	1.876	30	40	HDEB	
N#Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	5507051	TWQQRCYTVJKNIW-UHFFFAOYSA-N	413.455	1.248	30	40	HDEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5302009	TWZKDOXSDLSSDK-IEAPLQLESA-N	411.549	1.781	30	40	HDEB	
C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1[C@H]1CCS(=O)(=O)C1	21999428	ZAPBLMCXRMUTSD-GUYCJALGSA-N	411.553	1.513	30	40	HDEB	
C=CCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)s1	223712376	WIPKLMFQCHYSDE-LBPRGKRZSA-N	412.518	1.982	30	40	HDEB	
COc1ccc(S(=O)(=O)N(N=C(C)C)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575426669	XZVCLZDKWMMICZ-CYBMUJFWSA-N	417.509	1.227	30	40	HDEB	
CN1C(=O)N(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C(=O)C12CCCCC2	36622141	MJPSJQZBZIGEOI-UHFFFAOYSA-N	423.517	1.799	30	40	HDEB	
CC(C)(C)OC(=O)N1CC(OCC(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)C1	78996444	WRBQSEIZKKKBHN-GOSISDBHSA-N	414.506	1.859	30	40	HDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12	3420364	XHQAVMOIVQXKSH-PIGZYNQJSA-N	409.489	1.876	30	40	HDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CO)C(=O)O)ccc3C2=O)cc1	4085608	XIWFLOOIDHJLOF-PKXKBNNOSA-N	413.382	1.252	30	40	HDEB	biogenic
Cn1c(=O)n(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2ccccc21	12810800	ICZRQDRTRJHCHN-UHFFFAOYSA-N	411.487	1.176	30	40	HDEB	
COc1ccc(CN2CNC(=NS(=O)(=O)c3cccc4nsnc34)NC2)cc1	40387446	WWMXPOGBWDUAMR-UHFFFAOYSA-N	418.504	1.355	30	40	HDEB	
CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)NC1(C#N)CCCCC1)C2=O	10055526	SRCQONZWFVLQPV-UHFFFAOYSA-N	404.467	1.373	30	40	HDEB	
CCOC(=O)c1cnc2oc(/C=N\N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1O	17022813	KJBJCWYPEPHOKQ-UZGPYCRPSA-N	418.406	1.197	30	40	HDEB	
O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1ccc(-n2ccnc2)c(C#Cc2ccccc2)c1	72342947	OMPPLZRSNUIYMH-TZIWHRDSSA-N	421.478	1.160	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	105349813	ZXMDQAFMTFVMSB-HRZXJQLMSA-N	408.501	1.670	30	40	HDEB	
COc1cc(C=NN2CN([C@@H](C)C(=O)O)B(NCCC(C)C)NC2=N)cc(OC)c1	263612842	YPBRESXTTNGIIR-AWEZNQCLSA-N	418.307	1.231	30	40	HDEB	
CO[C@H]1OC[C@H](O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4919068	LGUTVFONGATMMZ-GNBUJSLZSA-N	422.455	1.658	30	40	HDEB	
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)CC1=O	5429116	ZBRQFRZXAZZWBA-LLVKDONJSA-N	412.229	1.132	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccnc1)c1ccc([N+](=O)[O-])cc1	9009340	HMBBSCANZXHSAY-QGZVFWFLSA-N	413.386	1.577	30	40	HDEB	
COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C#N)C(N)=O)c3n2)cc1	13644942	PKBOSGQCPXDILH-CYBMUJFWSA-N	418.335	1.531	30	40	HDEB	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(C#N)c1	23078872	WPMSWPKTKKWVAN-CYBMUJFWSA-N	412.427	1.279	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	245230703	XANIKYZLQSODCB-YUWRVLAPSA-N	413.518	1.441	30	40	HDEB	
O=C(CCCCCCC(=O)C[N+]12CCC(CC1)[C@@H](O)C2)C[N+]12CCC(CC1)[C@@H](O)C2	1559961	IMLPTDBPLZWUKB-LVJOOZFPSA-N	422.610	1.668	30	40	HDEB	
O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1	3818418	MUTBJZVSRNUIHA-UHFFFAOYSA-N	413.459	1.260	30	40	HDEB	investigational
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	4388505	UFUJVDBLKWSXDI-AUFFKQJYSA-N	423.513	1.554	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN2CC(OCC(=O)N(C)C)C2)n(-c2ccccc2)c1C	79014234	BUQYEOGPANQTAB-UHFFFAOYSA-N	409.490	1.693	30	40	HDEB	
CCN1C(=O)/C(=N/Nc2cccc(S(=O)(=O)N3CCOCC3)c2)SC1=S	103469264	QOLXNMTYUICFNM-LGMDPLHJSA-N	414.534	1.313	30	40	HDEB	
Cc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2	6719989	OGKMZGIPXKULPD-UHFFFAOYSA-N	413.522	1.094	30	40	HDEB	
CN(C)CCCNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N	12421128	RQYNZEIQKUQHJG-UHFFFAOYSA-N	419.507	1.598	30	40	HDEB	
CCNS(=O)(=O)c1ccc(C)c(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c1	32950503	QOAXLBZNCSALQO-KUHUBIRLSA-N	409.508	1.893	30	40	HDEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	35824105	WMIJSAGZOZZEFK-UYNUJQBQSA-N	404.375	1.565	30	40	HDEB	
COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1	8036673	OXJSBIKBKNTFOZ-VSCFNQKSSA-N	401.463	1.811	30	40	HDEB	
Cc1cc(C)c(NC(=O)CNC(=O)Cc2c(C)nc3c(C#N)cnn3c2O)c(C)c1	40115123	TZAQQOCZAYCCMJ-UHFFFAOYSA-N	406.446	1.838	30	40	HDEB	
Cc1cc(C)cc(-n2nnn([C@H]3C/C(=N/NC(N)=S)[C@@H]4OC[C@@H]3O4)c2=S)c1	101093760	FFLINNROFJNWBV-KEEHHDMYSA-N	405.509	1.291	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	101307523	QSBDSJZPUKEHMQ-UEUPWSJBSA-N	404.897	1.596	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	101309506	XDTGBRSBDMCCIP-MMTAYPJXSA-N	418.443	1.821	30	40	HDEB	
COC(=O)c1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1	206606421	TYPSJXIIVUTZIL-UHFFFAOYSA-N	415.475	1.330	30	40	HDEB	
NC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409403892	JJLCPARCEWYNBK-FCIDVOKBSA-N	408.241	1.999	30	40	HDEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccccc2[N+](=O)[O-])C1=O	18024651	NSFWCAATOXHLEP-RGEXLXHISA-N	413.375	1.761	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300401	ZWXWUBFLSCXHKZ-TXXBVZAJSA-N	400.453	1.682	30	40	HDEB	
O=C1C(=O)N(CCO)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102881310	TWDUYHNZZWIGQQ-UYTDBDHRSA-N	413.342	1.917	30	40	HDEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	408589179	KUMJNFFHTLZCBL-HLXCQNDNSA-N	422.441	1.818	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	8555771	DOEPLKHAOBWGLS-YQTDRKPDSA-N	410.473	1.355	30	40	HDEB	
COc1ccc(OC)c(CNC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)c1	12939471	FMNAQBKOAYRONI-UHFFFAOYSA-N	403.460	1.826	30	40	HDEB	
CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3ccccc3)CC2)C(=O)C1	100636643	BAWAEBOZIODGBW-UHFFFAOYSA-N	412.534	1.674	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c([N+](=O)[O-])c2)C(=O)NC1=S	408902849	MECWEFVXZBIYCO-XBXARRHUSA-N	412.221	1.876	30	40	HDEB	
CN(C)C[C@H]1[C@@H]2CCCC[C@@H]2O[C@H]1C(=O)NCCOc1ccc(C(=O)NO)cc1	521205713	CVOZWGSZHNFOMH-CADBVGFASA-N	405.495	1.436	30	40	HDEB	
CN(CCC#N)C(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	9631192	VNCLCOIYEWEHKJ-UHFFFAOYSA-N	421.365	1.899	30	40	HDEB	
Nc1nnnn1/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1	9763718	XWIFPPWHXULQSR-GIJQJNRQSA-N	416.448	1.655	30	40	HDEB	
CC1(C)Cc2c(C#N)c(OCC(=O)N3CCOCC3)nc(N3CCCC3)c2CO1	71279553	ZJTBNDFATPSRRN-UHFFFAOYSA-N	400.479	1.642	30	40	HDEB	
C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)O)CC1	71280103	YRVJCRWZQCCHBO-MRXNPFEDSA-N	403.479	1.681	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2C[C@]3(F)CN(CC4CC4)C(=O)[C@]3(F)C2)c(Cl)c1	306127705	GFGAWYVLZIRSOH-IAGOWNOFSA-N	415.849	1.885	30	40	HDEB	
COc1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1OC(C)=O	1461803	PSQUJUPPVBITPG-UDWIEESQSA-N	417.443	1.398	30	40	HDEB	
C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1	5147928	VOPYTPTWVZAVQI-UHFFFAOYSA-N	414.897	1.433	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	12642331	UFUJVDBLKWSXDI-LBCMIMDZSA-N	423.513	1.554	30	40	HDEB	
COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)cc1	13388812	WXESVJVRPVVJNP-PFONDFGASA-N	415.452	1.966	30	40	HDEB	
NS(=O)(=O)c1ccc(N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c([N+](=O)[O-])c1	38166111	HURCXFLLUSFXRI-OMCISZLKSA-N	415.771	1.955	30	40	HDEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCNC(C)=O)C[C@H]1C)C2=O	604405935	XFZYXGDNCBMJSO-SBKAZYGRSA-N	422.865	1.890	30	40	HDEB	biogenic
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1	2118249	BYLFPJVWNIUUNQ-INIZCTEOSA-N	401.415	1.954	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)[C@@H]1CCCO1	9447527	DSVUHVPGLNEDBD-QCKRUHHWSA-N	424.500	1.238	30	40	HDEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1	12421056	LOFCXJJTMHLDCK-UHFFFAOYSA-N	403.508	1.996	30	40	HDEB	
Cn1cc(C(=O)NCC2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CC2)cn1	58192686	NBJJCPPOTPAETH-UHFFFAOYSA-N	421.910	1.776	30	40	HDEB	
Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4nc5c(cc4C#N)CCC5)C3)n2)n1	585606027	RDAJABPHLLMRMD-UHFFFAOYSA-N	401.474	1.938	30	40	HDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@@H]2c2cccs2)cc1	3766490	LGBJMXCJIHUYSR-QGZVFWFLSA-N	402.472	1.917	30	40	HDEB	
CO[C@H]1OC[C@H](N)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4887662	SXHOGQAHZPCOBU-GNBUJSLZSA-N	421.471	1.625	30	40	HDEB	
COc1ccc(-c2cc(C)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1	5955359	NTZABGIKZBEEJL-JKEDJMADSA-N	418.471	1.046	30	40	HDEB	
Cn1c(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc(=O)n(C)c1=O	16995959	ARGJSOCEDKSSFF-UHFFFAOYSA-O	414.873	1.078	30	40	HDEB	
CC(=O)C1=C(O)[C@@H](N)[C@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O	40163496	IRCLZBUBOWPFCH-CKRFGLGXSA-N	411.410	1.265	30	40	HDEB	
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2O)CC1	59523109	MWODUKREJRPUQK-CPNJWEJPSA-N	419.463	1.683	30	40	HDEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OCC	408595346	WHOQRCHNDYTMKM-KPKJPENVSA-N	423.219	1.837	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1ccncc1	20219569	BLRBJMFDQNSQRG-IBGZPJMESA-N	408.458	1.777	30	40	HDEB	
N#Cc1c2c(c3nncn3c1NCCN1CCOCC1)CN(Cc1ccccc1)CC2	20714138	NKWBXXKQORHDOJ-UHFFFAOYSA-N	417.517	1.903	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	102743368	JYYCJINTVBPUDE-SELCWUDQSA-N	411.462	1.175	30	40	HDEB	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1OC	9015011	ORJHVAUEJAGCBR-GOSISDBHSA-N	417.414	1.884	30	40	HDEB	
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2)CC1	36265315	RXXDYTFQYYGJKB-XMHGGMMESA-N	403.464	1.977	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccco1	102548586	AWMHTYCXLRUADA-IBOXJLQUSA-N	402.359	1.618	30	40	HDEB	
N#Cc1c(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)n[nH]c1N	9367093	IOQWQIVJOCXFJD-LBPRGKRZSA-N	422.536	1.075	30	40	HDEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	36392163	GVPLRRAHYCASPW-IRXDYDNUSA-N	422.551	1.603	30	40	HDEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(N)=O	409404382	KTJHVZFZTKLWRK-KODHJQJWSA-N	409.442	1.429	30	40	HDEB	
C=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N[C@@H](C(=O)OC)C(C)C	8294981	YKVHPGQYYQTPQA-UAGQMJEPSA-N	424.542	1.191	30	40	HDEB	biogenic,in-vitro
O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2)c(S(=O)(=O)N2CCOCC2)c1	20929541	NGQRXDPTSZMDAL-LDADJPATSA-N	406.420	1.767	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)OC)c1	32842917	ZGCDQQBZVWFUJC-GOSISDBHSA-N	400.456	1.112	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c1	45568459	VLULNDNZWBMDGY-UHFFFAOYSA-N	419.547	1.363	30	40	HDEB	
O=C(NC[C@@]1(CO)COC[C@@H]2CCCN21)Nc1cccc(C#Cc2ccccn2)c1	1666909212	VVTFHJIBFIHROG-JTHBVZDNSA-N	406.486	1.829	30	40	HDEB	
C=CCNC(=O)NC(=O)CSC1=NC(=O)C2(NN1)c1ccccc1-c1ccccc12	1636697	PYZADTFBSKEEQL-UHFFFAOYSA-N	421.482	1.646	30	40	HDEB	
C[C@@H]1C[C@]12C(=O)C1=C(C(=O)[C@@H]2O)[C@@]2(C)CCC[C@](C)(CC(=O)O)[C@@H]2[C@H](O)[C@H]1OC=O	13407160	ADTJBXOQJVMRCY-PNEXPJNGSA-N	420.458	1.025	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c1	16229373	ZGCDQQBZVWFUJC-SFHVURJKSA-N	400.456	1.112	30	40	HDEB	
CO/N=[N+](\[O-])CC(=O)N1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc21	97961995	GTKIEZUHBJCSHY-UZYVYHOESA-N	406.420	1.719	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	102747326	ALZLJKPIUUDION-SELCWUDQSA-N	411.462	1.175	30	40	HDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	102750124	CZEAPCSDMKNVFX-NHFXJNLRSA-N	424.501	1.791	30	40	HDEB	
CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@]12C#N	103027882	QDYKSIOHXQHAOR-NZSAHSFTSA-N	400.435	1.927	30	40	HDEB	
C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(O)c(OC)cc4[C@]2(O)C3=O)O1	253402400	OHUSUAWIKSGUEJ-DKZVUGQWSA-N	412.394	1.477	30	40	HDEB	biogenic,in-vitro
COc1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	5201222	XQGWVCXBGDYSHD-LKXWOGMASA-N	412.489	1.552	30	40	HDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c(C)n1	13692455	MBVMZWMCAMFQFI-IBGZPJMESA-N	423.473	1.399	30	40	HDEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	10339282	VVSYCLQKUAPQTG-BDJLRTHQSA-N	411.414	1.804	30	40	HDEB	
N#Cc1cn(CCNC(=O)C(F)(F)c2ccccc2Br)c(=O)nc1O	1148392777	IIXVMJWFBPHPSY-UHFFFAOYSA-N	413.178	1.491	30	40	HDEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(F)cc1	5593707	ODZIGACSOZZZTR-WOOAAIBNSA-N	411.433	1.975	30	40	HDEB	
CN(CCC#N)C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1	9048658	LTNFKAYXJLTHIQ-UHFFFAOYSA-N	411.455	1.529	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccco1	9357058	FEBYMJKWOQIJSK-MRXNPFEDSA-N	402.359	1.775	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	9510679	KOPHUUDIYQRMQH-VVMFYBRISA-N	419.322	1.697	30	40	HDEB	
COc1cc(/C=N/n2nnnc2N)cc(I)c1OC(C)C	16575592	LUJRXPGIFDLGSO-GIDUJCDVSA-N	402.196	1.538	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCOCC(F)(F)F)CC1	40070008	HQUKDOXOHZLUBY-UHFFFAOYSA-N	405.398	1.360	30	40	HDEB	
COCc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)ccc1O	102867333	CLNWTLFHDMETPS-SELCWUDQSA-N	417.414	1.562	30	40	HDEB	
CCCCn1c(N)c(N(CCC)CC(=O)N(C)C2(C#N)CCCCC2)c(=O)[nH]c1=O	11349601	PARQSAMJPPGVOY-UHFFFAOYSA-N	418.542	1.820	30	40	HDEB	
CC(C)CN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCC3)cc2OCC#N)C1=O	13690266	KGKSFACIABGQCI-UHFFFAOYSA-N	420.491	1.798	30	40	HDEB	
COc1cc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc(OC)c1OC	100254709	ZFLODGGQURYOIA-GXTWGEPZSA-N	406.395	1.512	30	40	HDEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccccc1	4568965	UUZMLMSTMANVEH-MRXNPFEDSA-N	412.471	1.466	30	40	HDEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)O)c(I)c1	107654254	ZGVXZMKNIGGSAS-GIDUJCDVSA-N	407.233	1.573	30	40	HDEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC	408589637	FFEJZIVFQHCZLA-IZZDOVSWSA-N	409.192	1.447	30	40	HDEB	
C=C1C(=O)[C@@]23[C@@H](OC)C[C@H]4[C@@]5(CCC[C@@]4(C)C(=O)OC5)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O	68601814	ZQIGHWRHTAZXRJ-KYONUHBOSA-N	418.486	1.809	30	40	HDEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N	68603971	HGJRFQWNUYRVCA-IMJJTQAJSA-N	402.366	1.722	30	40	HDEB	
CC1(C)Cc2c(C#N)c(OCCN3CCOCC3)nc(N3CCOCC3)c2CO1	71283514	DPFBLWGEOZHTER-UHFFFAOYSA-N	402.495	1.352	30	40	HDEB	
Cn1ccnc1[C@@](CC#N)(OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(F)(F)F	95947368	CKCLFEYGALWQNE-BWACUDIHSA-N	410.352	1.586	30	40	HDEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	408590322	OYQSCZQUCKHTNH-KCMREXPUSA-N	410.430	1.963	30	40	HDEB	
N#Cc1ccccc1-n1c(=O)c2cc3c(=O)n(-c4ccccc4C#N)c(=O)c3cc2c1=O	1556952	UEEUJJCYNNPZSS-UHFFFAOYSA-N	418.368	1.634	30	40	HDEB	
C=CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	3320174	PBCBLFJGRCKZCH-UHFFFAOYSA-N	400.884	1.974	30	40	HDEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC#N	4699986	HLRVLOAIHGRHKV-WJDWOHSUSA-N	417.443	1.493	30	40	HDEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CC[C@H](OCc3ccccn3)C2)cc1	79110102	FASXYTRJKYKGHR-SFHVURJKSA-N	414.487	1.705	30	40	HDEB	
O=C(COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCOCC1	409401257	AUFIEDDHGRFSBE-HZVDNRATSA-N	409.442	1.065	30	40	HDEB	
COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409404141	CKZJKYJXLNUEJZ-UKTVDESPSA-N	413.386	1.676	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	3411294	YQQRBJAHGMJESL-UHFFFAOYSA-N	409.464	1.393	30	40	HDEB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O	12980129	HEFGIYWEVDUIGE-OPAMFIHVSA-N	423.425	1.688	30	40	HDEB	
Cc1nc(Nc2nc(C(=O)Nn3cnnc3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585293009	BRLCGMSYJDGBBA-ZDUSSCGKSA-N	424.494	1.664	30	40	HDEB	
Cc1ccc(N2C[C@H](C(=O)N(C)C3CN(c4nccnc4C#N)C3)CC2=O)cc1C	1775972436	GFDGQLLIXWPMFW-MRXNPFEDSA-N	404.474	1.665	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccn3)n2Cc2ccc(Cl)cc2)n(C)c1=O	4469716	HWHRLAXMRBDHMP-FOKLQQMPSA-N	423.864	1.976	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@@H]2OC(=O)c2ccccc2)cc1	4887315	JWCJKRUQCZVNRO-SFNKJDCFSA-N	408.428	1.004	30	40	HDEB	
N#Cc1ccc(OC[C@H](O)CN2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1	22820579	VLFHWRZEZAGPPI-GOSISDBHSA-N	418.501	1.641	30	40	HDEB	
COc1ccccc1CN1/C(=N/C(=O)[C@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@@H]21	105348045	ZSULWWHMVPAASQ-XTYLXKIBSA-N	410.517	1.471	30	40	HDEB	
CC(=O)OC[C@@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@]2(C)[C@]12CO2	71789679	PNKLMTPXERFKEN-UIVXOMHLSA-N	424.490	1.122	30	40	HDEB	in-vitro
Cc1ccc(NC(=O)Cn2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3)s/c2=C/C#N)cc1	96838308	DUDFTUHOWCKFSQ-PJHFWFSUSA-N	420.450	1.898	30	40	HDEB	
CCN1C(=O)/C(=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)SC1=S	103469246	XJSLBISMLQIKFH-LGMDPLHJSA-N	414.534	1.313	30	40	HDEB	
NC(=O)CCn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21	250531309	LHRSBOJCPXFDFM-DHLLNKOXSA-N	402.454	1.904	30	40	HDEB	
CCOC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409351861	BHRRSLZKLJMDTE-UHFFFAOYSA-N	412.358	1.834	30	40	HDEB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O	12980131	HEFGIYWEVDUIGE-AOMKIAJQSA-N	423.425	1.688	30	40	HDEB	
COc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)ccc1OCC(=O)N1CCOCC1	12641036	RTIUAGQYHVXYQW-YDZHTSKRSA-N	422.441	1.708	30	40	HDEB	
CCOc1ccccc1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	16741101	ZWCZMPDYAMGKEZ-RECGACTCSA-N	412.489	1.552	30	40	HDEB	
C=CCN1CCN([C@H](c2ccc(OC)c(OC)c2)c2nnnn2CCOC)CC1	35313860	MBGSNPOWUKYNSV-LJQANCHMSA-N	402.499	1.230	30	40	HDEB	
C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2ccccc21	524732551	OVWXTBAPYVOKMC-QFIPXVFZSA-N	424.424	1.455	30	40	HDEB	
N#CCCN(C(=O)COC(=O)CN1CCSC1=O)c1ccc2c(c1)OCCO2	7881069	MGMQEVQPURRTIB-UHFFFAOYSA-N	405.432	1.416	30	40	HDEB	
Nc1nnc(CC(=O)ON/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)s1	16383243	HUJDJGAIGYVZAY-CPSFFCFKSA-N	417.201	1.121	30	40	HDEB	
Cc1c(N/N=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	100672701	CWCKGKCVPOGAFR-ULJHMMPZSA-N	418.413	1.535	30	40	HDEB	
CCOC(=O)C[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	100767955	HCECXNKBMVAQIW-OSPFTFSKSA-N	413.538	1.632	30	40	HDEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)NCC3CCOCC3)C2)c1	585095143	FBBIPRRNABQTGH-FQEVSTJZSA-N	407.474	1.885	30	40	HDEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1	6187393	WMDCPZPPEKGZNW-WOOAAIBNSA-N	409.442	1.836	30	40	HDEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(O)c(OC)c1	169708918	BBCOINOLRRIEDE-YXTQBTIXSA-N	418.442	1.899	30	40	HDEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1C=NC2=NS(=O)(=O)c3ccccc3N21	72274982	FVRXXDOYXYPZPD-UHFFFAOYSA-N	414.834	1.974	30	40	HDEB	
COc1c([C@@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc2c(c1OC)OCO2	100255169	VKSJEAMPPSJXCP-ZYHUDNBSSA-N	420.378	1.233	30	40	HDEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)n1	6653906	VDDGJPGLFIVSKD-AWEZNQCLSA-N	407.473	1.540	30	40	HDEB	
N#Cc1cccnc1NCCNC(=O)[C@]1(NC(=O)OCc2ccccc2)CCOC1	96003747	RWIHBACDJJYLGL-NRFANRHFSA-N	409.446	1.567	30	40	HDEB	
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)CC1	4316504	AZPFSVOGJASOTR-UHFFFAOYSA-N	408.506	1.478	30	40	HDEB	
CS(=O)(=O)c1ccc2c(c1)sc1nc(=O)c(/C=C3/C=CC(=O)C(O)=C3)c(N)n12	15952514	WPNXSSIQPFCMBG-TWGQIWQCSA-N	415.452	1.859	30	40	HDEB	
C=CCNC(=O)c1ccccc1NC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1	32770938	RHGBNMGJFDUSSC-GOSISDBHSA-N	409.421	1.800	30	40	HDEB	
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	257513972	PNKLMTPXERFKEN-RKSOZWIZSA-N	424.490	1.122	30	40	HDEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccncc2)/C1=C(\O)c1ccc(F)cc1	104195240	VXRJVNSRAQFJCD-LFVOPCPISA-N	411.433	1.975	30	40	HDEB	
COC(=O)[C@@]1(N2CCOCC2)C(C(=O)c2ccccc2)=C(O)C(=O)N1c1ccccc1	21486665	XRZXLWOGKHQAER-HSZRJFAPSA-N	422.437	1.930	30	40	HDEB	
Cc1ccc(Cn2c(N/N=C/c3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	5054436	VAQJYVHCQJBCHT-FSJBWODESA-N	403.446	1.631	30	40	HDEB	
CCN(C(=O)[C@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1)[C@@H]1CCS(=O)(=O)C1	14246402	IBXQYSWLHRVMBD-XJKSGUPXSA-N	421.475	1.120	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314147	HICATRTYXXTLFH-ZZJCVSNXSA-N	400.453	1.288	30	40	HDEB	
N#Cc1ccc(NC[C@@H]2CC[C@]3(COCCN(C(=O)C4CCOCC4)C3)O2)nc1	247716922	NWZUWWGERORLPB-RXVVDRJESA-N	400.479	1.568	30	40	HDEB	
C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1	3563066	MDWIQUXKYBOIJQ-UHFFFAOYSA-N	412.475	1.086	30	40	HDEB	
COC(=O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@H]1OS(C)(=O)=O	4977163	NWNDHJXWNGVMQZ-HLLBOEOZSA-N	415.533	1.979	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1	12563338	KCCYICJYXNPFRH-UHFFFAOYSA-N	408.487	1.590	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1	13736573	AHGZQQMXJZJTOC-KRWDZBQOSA-N	416.503	1.999	30	40	HDEB	
Cc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(C#N)cc4)C3)C2=O)o1	225397151	YHORVFMMGFIFME-QUCCMNQESA-N	420.469	1.018	30	40	HDEB	biogenic,in-vitro
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H](O)[C@@H]3C#N	12338444	RNNBASYIIGLKNY-YZGZARHESA-N	414.771	1.857	30	40	HDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1	12808276	POBMGSAACNKVBP-UHFFFAOYSA-N	410.455	1.107	30	40	HDEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2c(F)cccc2F)N1	71284702	CQPAIAYTBKJLRE-KHAGQWAKSA-N	401.373	1.780	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315725	MPKGIKMGKTVAEM-MCCYATKPSA-N	424.422	1.833	30	40	HDEB	
CCc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)n1N	408720512	SECZBCAQORXCLR-PJQLUOCWSA-N	404.066	2.231	30	40	HDEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)Nn4cnnc4)cs3)n2)C1	585293424	HEODJEGNKGIYKF-ZDUSSCGKSA-N	409.479	1.960	30	40	HDEB	
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1	1888879620	LQXFYECTHRPBBG-BBWFWOEESA-N	422.514	1.450	30	40	HDEB	
N#Cc1ccsc1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1	3288287	YHWOABIQPXTABQ-VQHVLOKHSA-N	405.457	1.692	30	40	HDEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)NC[C@H]3CCCO3)S2)cc1OC	6582707	KWOVBEPHQZEPFK-WKPBUIIDSA-N	420.491	1.311	30	40	HDEB	
C=CCN(CC=C)C(=O)COC(=O)CCNS(=O)(=O)c1ccc(OCC)cc1	6602491	WNZGGYPDQYRZFA-UHFFFAOYSA-N	410.492	1.498	30	40	HDEB	
Cn1ncc2c(N3CCN(CC(=O)Nc4ccc(C#N)c(Cl)c4)CC3)ncnc21	14856445	VPVAJBKZCTYABU-UHFFFAOYSA-N	410.869	1.649	30	40	HDEB	
CCCCCCCCN1C(=O)/C(=C(\C)N[C@H]2CCS(=O)(=O)C2)C(=O)NC1=S	102865020	OUCUXFBPRKMBOI-MRPLLJTBSA-N	415.581	1.641	30	40	HDEB	
CN(C)CCC/N=C1\C=C(Cl)C(=[S@](=O)(O)N2CCCCC2)C=C1C(=O)O	585174734	SYWVQMZLDSIZEE-XDJHFCHBSA-N	403.932	1.857	30	40	HDEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(OCC(=O)O)cc1	4487896	SXPLRLCLXHLMEQ-OAHLLOKOSA-N	411.414	1.727	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	5487973	KQNZITBDPAUWAA-NOJWBWKLSA-N	410.517	1.581	30	40	HDEB	
Cn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)/N=C1/NCCS1	9263983	IEFMUWRHUQOMIE-UHFFFAOYSA-N	424.939	1.961	30	40	HDEB	
Cn1c(N/N=C/c2ccccn2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C	17209546	SFWFZKWYEKCMBJ-FOKLQQMPSA-N	423.864	1.976	30	40	HDEB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)N[C@@](C)(C#N)C2CC2)c1	21698729	GKULMMDDNDVFEE-IBGZPJMESA-N	408.524	1.946	30	40	HDEB	
N#Cc1oc2ccccc2c1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	102118529	VYFSYGJBVMYGCN-STQMWFEESA-N	409.398	1.961	30	40	HDEB	
C[C@H]1C[C@H](C)CN(C(=O)C[N+]23CC[N+](CC(=O)N4C[C@@H](C)C[C@@H](C)C4)(CC2)CC3)C1	18164156	DSJCKQWXSCOIOJ-JGNAIIIHSA-N	420.642	1.656	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	605694560	RECKMAHULSZFNQ-APRQOCPKSA-N	418.486	1.099	30	40	HDEB	in-vitro
COc1cc(/C=C2\NC(=O)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)ccc1O	1636095	BYBRECSTMAPGQU-QBJQURNTSA-N	406.350	1.979	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	6560017	VWPWCESJRUJXKM-GOSISDBHSA-N	413.455	1.231	30	40	HDEB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1	90730809	CCNDXHRNLVOXGL-UHFFFAOYSA-N	416.455	1.478	30	40	HDEB	
O=C(NC1=C(N[C@H]2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1	100432619	XXPFGRVEANGYDQ-AWEZNQCLSA-N	410.451	1.484	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306015	FRHIXSCNKRWPKW-ZZJCVSNXSA-N	400.453	1.682	30	40	HDEB	
CS(=O)(=O)c1ccc2c(c1)sc1nc(=O)c(/C=C3\C=CC(=O)C(O)=C3)c(N)n12	136052774	WPNXSSIQPFCMBG-RMKNXTFCSA-N	415.452	1.859	30	40	HDEB	
COCCNC(=O)C(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1	20649204	ATBWPDPODOAUKH-UHFFFAOYSA-N	413.522	1.052	30	40	HDEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)OCC#N)CC2)c([N+](=O)[O-])c1	25032732	FDULNICGCLZQCQ-UHFFFAOYSA-N	424.479	1.908	30	40	HDEB	
N#Cc1ccc(N2CCCN(CC(=O)N3CCN(c4ccccc4)CC3)CC2)nn1	2086964086	SCXFYRKWXXBCGX-UHFFFAOYSA-N	405.506	1.209	30	40	HDEB	
CC(=O)OC[C@@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@H](O)[C@]2(C)[C@]12CO2	100006676	PNKLMTPXERFKEN-XBJSXQOOSA-N	424.490	1.122	30	40	HDEB	in-vitro
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccccc1	4568969	UUZMLMSTMANVEH-INIZCTEOSA-N	412.471	1.466	30	40	HDEB	
N#Cc1cncc(-c2ccc3c(c2)OCCOCCOCCOCCOCCO3)n1	4671343	OLRZXWZWJYSVBM-UHFFFAOYSA-N	415.446	1.853	30	40	HDEB	
C=CCNc1nc(C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cs1	5976484	XKUIWZBJUQLBSJ-CYBMUJFWSA-N	415.537	1.570	30	40	HDEB	
O=C(CSc1cccc[n+]1[O-])Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	7507482	RFJIAXXVMOVPJN-UHFFFAOYSA-N	406.489	1.521	30	40	HDEB	
Cc1ccc(S(=O)(=O)/N=C(\O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	16310153	DFZOJSZWZWPGIB-JKSUJKDBSA-N	409.420	1.190	30	40	HDEB	
CO/N=C(\C(=O)NN1CC(=O)S[C@@H]1c1ccccn1)c1csc(NC(C)=O)c1	8925967	YLCLQZCNKQQEQS-VKZJTJHYSA-N	419.488	1.757	30	40	HDEB	
Cc1ccc(S(=O)(=O)N=C2NCN(CCOC(=O)c3ccccc3)CN2)cc1	19211897	GEFUEZFPBVDOQE-UHFFFAOYSA-N	402.476	1.307	30	40	HDEB	
N#Cc1cccc(C(=O)NC[C@H]2CN(S(=O)(=O)c3ccccc3)[C@H]3CCN2C3)c1	108367134	PMFMKJAKFHDYIP-OALUTQOASA-N	410.499	1.435	30	40	HDEB	
COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC(=O)N1CCOCC1	409215739	DVIJVFWITOORSH-GIJQJNRQSA-N	409.489	1.127	30	40	HDEB	
C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)Oc3cc(C)n(C)c(=O)c32)c2ccccc21	4851098	NXJDLEPPPDQQNE-HSZRJFAPSA-N	421.453	1.638	30	40	HDEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1)[C@H]1CCS(=O)(=O)C1	19585879	GQEJAKXQXHEYTC-FQEVSTJZSA-N	420.494	1.926	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300392	ZWXWUBFLSCXHKZ-ZZJCVSNXSA-N	400.453	1.682	30	40	HDEB	
C=C1C(=O)[C@@]23C[C@H]1CC[C@H]2[C@@]12CO[C@H](O)[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@H]2OC3=O	103999208	MWJMINDXYBAFMN-GNQIOWHUSA-N	404.459	1.766	30	40	HDEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)c3cccn3C)nnc12	2621041	HQUHFSIHRVKAJJ-UHFFFAOYSA-N	422.470	1.617	30	40	HDEB	
CN(CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)S(=O)(=O)c1cccs1	14229333	WVWPLKKKYRVVPQ-UHFFFAOYSA-N	418.544	1.585	30	40	HDEB	
COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4cccc(C#N)c4)cnc32)c1	40478168	RYWHHXRCKLFFBT-UHFFFAOYSA-N	415.413	1.555	30	40	HDEB	
C=CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)s1	223712434	WIPKLMFQCHYSDE-GFCCVEGCSA-N	412.518	1.982	30	40	HDEB	
Cc1cc(C)n(-c2cc(N3CCN(c4nc5c(cc4C#N)COCC5)CC3)ncn2)n1	1889186951	VYLSJVJUYPGUJW-UHFFFAOYSA-N	416.489	1.945	30	40	HDEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc(OC)c1	6380563	VPCDWNUESCGHFO-KGENOOAVSA-N	413.482	1.772	30	40	HDEB	
C=CCn1c(=N)c(C(=O)NCCN2CCCCC2)cc2c(=O)n3cccc(C)c3nc21	2407525	UFUSPJQKUVUGJM-UHFFFAOYSA-N	420.517	1.839	30	40	HDEB	
CN(CCC#N)C(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	3296478	RHHOLTGPOVXMDC-IBGZPJMESA-N	419.437	1.809	30	40	HDEB	
CC(C)N1C(=O)CN(c2ccc(S(=O)(=O)N3CCCC3)cc2OCC#N)C1=O	13726466	IFVSRBYKCTTZHH-UHFFFAOYSA-N	406.464	1.550	30	40	HDEB	
CC(=O)OC[C@@]12C[C@@H](OC(=O)CC(C)C)C(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@]2(C)[C@]12CO2	71789678	PNKLMTPXERFKEN-PBOFZPOYSA-N	424.490	1.122	30	40	HDEB	in-vitro
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	101309676	VJPUOYOSJIJZRZ-IUQFUXIYSA-N	400.522	1.527	30	40	HDEB	
CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(I)cc1C	5442459	ORSCTFRUJZPQPU-YBEGLDIGSA-N	401.233	1.829	30	40	HDEB	
O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)N[C@@H]3CCS(=O)(=O)C3)o2)c1	26967869	PIJAXKCAYLAJHJ-UDPFGDFPSA-N	408.461	1.840	30	40	HDEB	
CCCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	6162551	RSUCDFUCSJLPOX-QGMBQPNBSA-N	421.255	1.747	30	40	HDEB	
CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C=CC(=O)[C@]1(O)COC(=O)c1ccccc1	85881152	WNBGLCKIRRONIV-QMHWCDLVSA-N	424.405	1.871	30	40	HDEB	
CCOC(=O)C[N@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O	252460647	HCECXNKBMVAQIW-UCEIKHEMSA-N	413.538	1.632	30	40	HDEB	biogenic
N#Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2625247	CKKXAACNHYBUAG-UHFFFAOYSA-N	401.444	1.597	30	40	HDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(O)cc1)n2Cc1ccc(F)cc1	5460995	DWRZYASXFCFWBD-LSHDLFTRSA-N	408.393	1.762	30	40	HDEB	
CCn1c(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc2c(C)nn(C)c2c1=O	28556838	YUKGBBQETBLWLZ-UHFFFAOYSA-N	405.462	1.292	30	40	HDEB	
Cc1ccc(S(=O)(=O)/N=C2/CN(S(=O)(=O)c3ccc(C)cc3)CCN2)cc1	10490745	SXQFRFRSUWWTAR-UHFFFAOYSA-N	407.517	1.685	30	40	HDEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(Cc3ccc(Cl)cc3)CN2)cc1	19330313	SQGOCURRDDYOTE-UHFFFAOYSA-N	421.910	1.953	30	40	HDEB	
Cc1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	20591707	RZMXSAGLRCWVFN-UHFFFAOYSA-N	411.506	1.384	30	40	HDEB	
N#Cc1ccnc(N2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)c1	25528970	BTKBDWPQIPGBPH-UHFFFAOYSA-N	410.459	1.085	30	40	HDEB	
CC1CCN(S(=O)(=O)c2cccn(CC(=O)Nc3ccccc3C#N)c2=O)CC1	49409114	NSGOEDANMFBBSJ-UHFFFAOYSA-N	414.487	1.779	30	40	HDEB	
O=C(C[C@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccc(C(=O)O)cc1	71284595	ZQBSQAAWIXAVEC-SBUZPKSBSA-N	413.821	1.845	30	40	HDEB	
CCCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)cc1F	95944067	OVUQEMPYRQXXLE-HNNXBMFYSA-N	405.473	1.281	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	5516506	QNFYXRRFLQICJI-GXWWUJSJSA-N	402.881	1.806	30	40	HDEB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N(CCC#N)c2ccccc2F)n(C)c1=O	9633517	NJZDGBOAKJCFQZ-UHFFFAOYSA-N	418.816	1.173	30	40	HDEB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2sc3c(c2C#N)CCCCC3)n(C)c1=O	16056226	YBDWADQBRDIRDO-UHFFFAOYSA-N	412.475	1.274	30	40	HDEB	
Cn1c(=O)c2cc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)cnc2n(C)c1=O	31082270	PAJCXFIBQXVLOY-UHFFFAOYSA-N	411.421	1.679	30	40	HDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cc1n[nH]c(=O)c2ccccc12	4493130	HMZJJXKHUAEQNB-UHFFFAOYSA-N	412.427	1.901	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300884	QNFYXRRFLQICJI-CQXJFRPQSA-N	402.881	1.806	30	40	HDEB	
CCN1C(=O)C(=NNc2cccc(S(=O)(=O)N(CC)CC)c2)C(=O)N(CC)C1=O	103464455	AHWORVDEYWSJOF-UHFFFAOYSA-N	423.495	1.316	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	104199356	YZCAXCLLBWHFLS-ADZZXDLMSA-N	422.474	1.603	30	40	HDEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1	217791830	AZWUGAXVPONFPC-HNNXBMFYSA-N	404.430	1.518	30	40	HDEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	408589172	KUMJNFFHTLZCBL-DSMOLAGKSA-N	422.441	1.818	30	40	HDEB	
C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc2ccccc2c1	4911559	RMUGFZPYMSWLSS-MRXNPFEDSA-N	421.457	1.614	30	40	HDEB	
C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1nc(C)c(C(=O)OCC)s1	12630360	BGGWRAAJVFPZTJ-UHFFFAOYSA-N	409.493	1.684	30	40	HDEB	
COCCn1cnc2c(N3C[C@H]4CN(C(=O)c5cccc(C#N)c5)C[C@H]4C3)ncnc21	1888922104	BLCKPWYCZHFRSQ-HDICACEKSA-N	417.473	1.553	30	40	HDEB	
C#CC[N+]1(CC#Cc2ccc(C#CC[N+]3(CC#C)CCOCC3)cc2)CCOCC1	4610681	AFALUSTWMZFXDD-UHFFFAOYSA-N	402.538	1.350	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](N[C@@H](C)c3ccccc3)[C@H]3CO[C@@H]2O3)cc1	96436042	DXIMAQSOGTXDBC-OYQCXUJZSA-N	419.499	1.904	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)C(=O)NC1=S	408902782	LGBFQJVXAYFCIS-BJMVGYQFSA-N	410.835	1.625	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5205767	URKQCMABCFNQNR-SGOHWPKCSA-N	414.480	1.678	30	40	HDEB	
COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N2)cc1OC	71282875	ZSJHBQCJVMUIPF-XHADFYDMSA-N	413.409	1.650	30	40	HDEB	
NC(=O)c1ccccc1OCC#CCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	90610533	YBQCEZMJLUDWIQ-HNNXBMFYSA-N	409.417	1.476	30	40	HDEB	
COCc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)ccc1O	102867336	CLNWTLFHDMETPS-GHNGSUTGSA-N	417.414	1.562	30	40	HDEB	
CCNC(=S)N/N=C/c1cc(OC)c(OCC(=O)OC)cc1Br	409373784	VMJNGTNNFGTASG-REZTVBANSA-N	404.286	1.827	30	40	HDEB	
COc1cc(OC)c(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	5323181	UIVMBJFYABENGT-ZCQDQNASSA-N	404.897	1.979	30	40	HDEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O	409359845	YLDMQZDFRFYZMY-LLVKDONJSA-N	413.386	1.853	30	40	HDEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4c3ncn4C)CC2)CC1	1889119486	XWPYJCZQEYCGQZ-UHFFFAOYSA-N	411.554	1.378	30	40	HDEB	
C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCO2	9827526	BGECWARUQOHUCF-UHFFFAOYSA-N	404.448	1.137	30	40	HDEB	
O=S(=O)(N=C1NCN(Cc2ccc3c(c2)OCO3)CN1)c1ccc(Cl)cc1	22608001	NNLRHHUTWRXUHU-UHFFFAOYSA-N	408.867	1.723	30	40	HDEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ncccn3)CC2)n(C[C@@H]2CCCO2)c1C	36385115	ZILANCBBWKUMCQ-SFHVURJKSA-N	423.521	1.706	30	40	HDEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(CC(=O)NC3CC3)CC2)c2ccccc21	36386297	YZNDSHZOZPYTAL-RMKNXTFCSA-N	405.502	1.991	30	40	HDEB	
Cc1cc(N2CCC[C@H](N3CCN(C(=O)c4ccccc4C#N)CC3)C2=O)n(C)n1	96002473	NDULREXZLIHLPJ-IBGZPJMESA-N	406.490	1.554	30	40	HDEB	
CCOC(=O)c1cnc2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1O	1735197	KJBJCWYPEPHOKQ-RTYWOJFRSA-N	418.406	1.197	30	40	HDEB	
COc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1	5506297	GCUUBWMDGDTQIU-UHFFFAOYSA-N	416.455	1.945	30	40	HDEB	
C#CCN1CCN(C(=O)CNc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1	79020983	CDDKRTZMVJKOND-UHFFFAOYSA-N	418.563	1.359	30	40	HDEB	
C/C(Cl)=C/Cn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	5220216	PPTYIGKHTOOGDJ-SYBXNMHVSA-N	417.813	1.920	30	40	HDEB	biogenic
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	5377721	NPMISSOGPDLTON-YHCMSDNUSA-N	400.453	1.682	30	40	HDEB	
CC1CCC2(CC1)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc1ccccc1C#N)C2=O	10055432	POLRZFJKNQNBEY-YZGUTLMUSA-N	412.446	1.929	30	40	HDEB	
COc1ccc(S(=O)(=O)N/N=C/c2cn(CC(N)=O)c3ccccc23)cc1OC	17090596	KJTAEMWEKMXFNB-UFFVCSGVSA-N	416.459	1.456	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(O)cc1)c1ccc(F)cc1	19933283	SXSVKWCZLVPUNA-SFHVURJKSA-N	400.406	1.692	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32634186	YOZRMGRDQGMCFF-GHBQHLJCSA-N	418.880	1.043	30	40	HDEB	
Cn1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c2ccccc21	59514374	VHPWJZKBDFHIIL-HYARGMPZSA-N	422.493	1.483	30	40	HDEB	
COC(=O)[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409408160	PSTYNXDDURSPMW-ZMPPFODHSA-N	413.386	1.676	30	40	HDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1nn(C)c(=O)c2ccccc12	3426510	YZUCYJYQKVZUAW-UHFFFAOYSA-N	412.427	1.983	30	40	HDEB	
CN1CCN(/C(S)=N/c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1	13597862	FSQYLEAUOVEGGU-UHFFFAOYSA-N	418.972	1.526	30	40	HDEB	
COc1nc(N/N=C/c2cc(Br)ccc2OC)nc(N2CCOCC2)n1	16226516	UHTSDSZXYBFRNI-VCHYOVAHSA-N	423.271	1.934	30	40	HDEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1OC	409212378	QVAGMPSAWHNQNZ-WJDWOHSUSA-N	404.444	1.506	30	40	HDEB	
COc1ccccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	4486158	NGLWBPGZSCMPHT-HDUPFGTDSA-N	412.489	1.552	30	40	HDEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCc3cccs3)CN2)cc1OC	40387044	DBHMKSKJAROAJN-UHFFFAOYSA-N	410.521	1.463	30	40	HDEB	
CC(C)(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	103686001	HZDCTRJVURFFQX-LLVKDONJSA-N	400.428	1.609	30	40	HDEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12C(=O)N(CC=C)c1ccccc12	4898540	JYKBDGBQBQCDMU-JOCHJYFZSA-N	410.426	1.834	30	40	HDEB	
COC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C#N)[C@@H]1c1ccccc1	5035029	YSKCBOLOLWEQPF-WQJNHMDYSA-N	415.474	1.511	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	5246541	WWLJGVNUJPDJBF-ZWDLLYHKSA-N	412.533	1.957	30	40	HDEB	
COc1ccccc1CN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21	9447806	ZSULWWHMVPAASQ-CLQLWFLGSA-N	410.517	1.471	30	40	HDEB	
N#CC1(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)CCCC1	22804690	CVMQXLKKKJTYQA-UHFFFAOYSA-N	403.914	1.849	30	40	HDEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2C#N)N1	71284978	YLZVXBJAWVCQCT-IMQYADFFSA-N	408.393	1.513	30	40	HDEB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ncc(C#N)c(N)n2)c1	22031294	NOXJTNYZCRRNAM-UHFFFAOYSA-N	401.404	1.234	30	40	HDEB	
CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccccc2)O1	4758380	NSRFNWDSWTXTBA-NPJQDHAYSA-N	400.449	1.788	30	40	HDEB	
C=CCN1/C(=N/C(=O)Cc2ccc(OC)c(OC)c2)S[C@@H]2CS(=O)(=O)C[C@@H]21	5266387	HFLKWFOKJKCMQY-APQWFKGBSA-N	410.517	1.529	30	40	HDEB	
Cc1ccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301726	LEAQTUSPOBBPEO-YPWSZFOLSA-N	410.517	1.847	30	40	HDEB	
COc1ccc(/C=N/n2cncn2)cc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	2099848	FCNNSAUPYIKLLZ-KMBTUUMCSA-N	404.474	1.950	30	40	HDEB	biogenic
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccn1	9009446	GIZRRFKBHAEGOL-WOOAAIBNSA-N	409.442	1.836	30	40	HDEB	
Cc1ccc(S(=O)(=O)/N=C(\O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	16310157	DFZOJSZWZWPGIB-HZPDHXFCSA-N	409.420	1.190	30	40	HDEB	
C[C@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)C1CC1	34879024	MVKUDXFDPGGOBE-MRXNPFEDSA-N	416.956	1.516	30	40	HDEB	
Cc1cc(C)cc(-n2nnn([C@@H]3C/C(=N/NC(N)=S)[C@@H]4OC[C@@H]3O4)c2=S)c1	101093757	FFLINNROFJNWBV-DWNPONGYSA-N	405.509	1.291	30	40	HDEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1C#N	5445863	AZRXROBEVGSQKP-UHFFFAOYSA-N	415.471	1.905	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	6658569	ZTSBKYPYOTZJOB-BCJLPTRNSA-N	404.416	1.431	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCOc3ccccc3)CC2)cc1	12993391	XZAQBNGBKLTBGT-UHFFFAOYSA-N	414.487	1.653	30	40	HDEB	
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CCOCC2)cc1	22998845	DFCQSEFXDATYRR-OAQYLSRUSA-N	421.501	1.752	30	40	HDEB	
O=S(=O)(N=C1NCN(CCc2cccs2)CN1)c1cccc2nsnc12	40387472	MTFBZSPJDDQZNR-UHFFFAOYSA-N	408.534	1.450	30	40	HDEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	102563014	WMIJSAGZOZZEFK-OWCSCZDJSA-N	404.375	1.565	30	40	HDEB	
COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccccc2Br)c1=O	6228974	VZUADALOVOIQIR-DHDCSXOGSA-N	404.289	1.735	30	40	HDEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)c(OC)c1)CC(=O)N2	9348823	XBSVLTZTWNHXAY-LLVKDONJSA-N	401.444	1.995	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1	13720501	KTBBTFFBVPGNCI-KRWDZBQOSA-N	400.435	1.530	30	40	HDEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cc(C)on2)nnc1[C@@H]1CCS(=O)(=O)C1	23175153	GQQHBRONAMDWPN-NWDGAFQWSA-N	411.509	1.782	30	40	HDEB	
COc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	408760218	UQEVDWKHNVKIJO-RQZCQDPDSA-N	410.433	1.538	30	40	HDEB	
Cc1nc(N2CCOCC2)cc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)n1	2079514148	KMTHMDYWOAKTOQ-UHFFFAOYSA-N	405.506	1.704	30	40	HDEB	
COC(=O)[C@]1(CC(=O)c2ccc(Cl)c(Cl)c2)NC(=S)NC(=O)[C@H]1C#N	6385051	WTCNSXUWOLCIEI-ANRSDYALSA-N	400.243	1.622	30	40	HDEB	
CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)C1=O	13069672	IYOCORWDIQCSGM-UHFFFAOYSA-N	418.475	1.701	30	40	HDEB	
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@]12C#N	19933196	QDYKSIOHXQHAOR-BHIYHBOVSA-N	400.435	1.927	30	40	HDEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H](C)C[C@@H](C)O)nnc12	72293619	AACKHQZVALMJLU-ZIAGYGMSSA-N	415.519	1.846	30	40	HDEB	
CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc(F)cc2)CC1	22796048	QXTKSASYAKJALG-HXUWFJFHSA-N	409.465	1.741	30	40	HDEB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C#N)C(C)C)CC2)o1	72280425	AJZJWLBOTUFDJN-HNNXBMFYSA-N	412.464	1.948	30	40	HDEB	
COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1	8036670	OXJSBIKBKNTFOZ-MXTDPFHRSA-N	401.463	1.811	30	40	HDEB	
Cc1cc(C)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C)c1	59514430	ACYVSTORUCGVHU-HYARGMPZSA-N	411.510	1.916	30	40	HDEB	
Cc1oc(NC(=O)[C@@H](C)N2CCC(N[C@H]3CCS(=O)(=O)C3)CC2)c(C#N)c1C	95962957	LDFQLHHTUPUWNV-CJNGLKHVSA-N	408.524	1.336	30	40	HDEB	
COCCCS(=O)(=O)N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	96003793	BNSFVCUNKGTHMZ-INIZCTEOSA-N	416.341	1.998	30	40	HDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC(C)(C)C	100430863	IMPKGEDPKCNLJL-GJLUTBBRSA-N	415.534	1.687	30	40	HDEB	
N#CC1(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCCCCC1	31601476	QSIPYSAOEHDQPG-UHFFFAOYSA-N	418.563	1.867	30	40	HDEB	
C=CCN1/C(=N\C(=O)Cc2ccc(OC)c(OC)c2)S[C@@H]2CS(=O)(=O)C[C@H]21	101225051	HFLKWFOKJKCMQY-KRCADRSESA-N	410.517	1.529	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300882	QNFYXRRFLQICJI-QIDLRVTFSA-N	402.881	1.806	30	40	HDEB	
Cc1cccc(C)c1N1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101309911	ZIASNKKGHPSWPV-GZBFWROSSA-N	412.489	1.006	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@H]12	255897360	LQQVURUBFJKELJ-YGMGKNMUSA-N	422.474	1.605	30	40	HDEB	biogenic,in-vitro
C/C(=N/NC(=N)N)c1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1	17041997	HCAQGQIHBFVVIX-BWGHBQEHSA-N	408.470	1.745	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12	100062491	LQQVURUBFJKELJ-PTFXWBDRSA-N	422.474	1.605	30	40	HDEB	biogenic,in-vitro
Cc1cc(C)n(-c2ccc(N3CCN(c4nc5c(cc4C#N)COCC5)CC3)nn2)n1	1889186955	XYKKRRCOHPOSGP-UHFFFAOYSA-N	416.489	1.945	30	40	HDEB	
COCCn1cnc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2Cc1ccccc1	5267022	YUBWSHNSDQOWSK-UHFFFAOYSA-N	415.453	1.974	30	40	HDEB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[C@@H](O)COc2ccc(CC#N)cc2)C1=O	12980126	HEFGIYWEVDUIGE-ZHRRBRCNSA-N	423.425	1.688	30	40	HDEB	
O=C(c1c(C(F)(F)F)nn(CCO)c1C(F)F)N1CCN(CC(F)F)CC1	84544122	RXNBNUVSMSSMHM-UHFFFAOYSA-N	406.302	1.855	30	40	HDEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3cnc4ccccc4n3)CC2)CC1	1889149116	OJVOYWALSVXGKM-UHFFFAOYSA-N	407.518	1.783	30	40	HDEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	8196508	KUTPVKRSDAMHBG-UHFFFAOYSA-N	401.444	1.597	30	40	HDEB	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1	24766522	SCIZJJSJMZAOCW-LLVKDONJSA-N	422.850	1.455	30	40	HDEB	
C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)NC1=S	226088501	JAQMZNWFQNOIOR-KAMYIIQDSA-N	402.432	1.244	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	6658559	MOCAGCLXZQXHKP-LKXWOGMASA-N	412.489	1.157	30	40	HDEB	
COc1ccccc1NC(=O)Cc1nnc(SCC(=O)/N=C2/NCCS2)n1C	9263975	UFJDIZXAIQSXSM-UHFFFAOYSA-N	420.520	1.316	30	40	HDEB	
COc1ccccc1CN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@H]21	9447811	ZSULWWHMVPAASQ-VVVDRPLUSA-N	410.517	1.471	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)[C@@H]1CCCO1	9488327	HYTFZAUPYQAMQU-WKJNRGSKSA-N	412.508	1.644	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	17027674	LXFLCLLTFCKKFB-XRNNBIEOSA-N	408.423	1.953	30	40	HDEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnnn3-c3ccccc3)CC2)o1	31529097	XPTOEUAYZMMZCH-UHFFFAOYSA-N	410.463	1.271	30	40	HDEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2C1=O	14253091	YJIMYVNEGIYEIL-GFCCVEGCSA-N	421.409	1.752	30	40	HDEB	
CCN(C(=O)[C@H](C)OC(=O)[C@H](C)Oc1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1	36489904	NGSUXYYJDHUJDT-OFQRWUPVSA-N	408.476	1.293	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314149	HICATRTYXXTLFH-UZXCTNKVSA-N	400.453	1.288	30	40	HDEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NC(C)(C)C)nnc12	3542513	NEEAZBGLQQJKLS-UHFFFAOYSA-N	414.491	1.947	30	40	HDEB	
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)/N=C3/NCCS3)n2C)cc1	4736568	XQVFLYNMUOPUNN-UHFFFAOYSA-N	404.521	1.616	30	40	HDEB	
C=CCSc1ncnc2c1c(Br)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4963190	GJRZGVYHBUAOHV-AGSIJNCFSA-N	402.270	1.083	30	40	HDEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1	9090950	PTBDNLPVAGGXCC-XDHOZWIPSA-N	405.436	1.525	30	40	HDEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21	2273581	ARZXEJNEMADIMX-NYUBLWNDSA-N	424.413	1.332	30	40	HDEB	
CCOc1cc(/C=C2\NC(=O)NC2=O)cc(I)c1OCC#N	2772211	OLWNMFNFTDYHFI-POHAHGRESA-N	413.171	1.773	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5322623	HICATRTYXXTLFH-VHLXVWNNSA-N	400.453	1.288	30	40	HDEB	
CCOC(=O)/C(=N\[C@H]1CCS(=O)(=O)C1)NNc1ccc(Br)cc1	6891607	KLTLOWHDEDDDAB-LBPRGKRZSA-N	404.286	1.514	30	40	HDEB	
CCCNC(=O)CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC)CC1	29848253	LIIRXAIVNSDAKB-HNNXBMFYSA-N	410.478	1.058	30	40	HDEB	
C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CNC(C)=O)cc1	575424678	VIWIGCYVWDRUIN-KRWDZBQOSA-N	400.522	1.077	30	40	HDEB	
C=C(C)Cn1c(N2CCN(Cc3ccc(C)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	4316479	JLQRHCJVWSYTIG-UHFFFAOYSA-N	408.506	1.630	30	40	HDEB	
C=CCNc1nc(C(=O)OCC(=O)NCC(=O)Nc2cc(C)ccc2OC)cs1	10136725	LBISORHBTCFJRC-UHFFFAOYSA-N	418.475	1.970	30	40	HDEB	
N#CCCN(CCN1CCOCC1)CC(=O)Nc1cc2c(cc1Cl)OCCCO2	72308635	CHXVWWPMTKWRSS-UHFFFAOYSA-N	422.913	1.988	30	40	HDEB	
COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(O)nc2ccccc2c1=O	409345866	LSDDGKYAWFGHID-LLVKDONJSA-N	412.358	1.833	30	40	HDEB	
COCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C	30883775	JYIBFERRNVZOGH-PZWMYEMXSA-N	407.555	1.949	30	40	HDEB	biogenic,in-vitro
CCNS(=O)(=O)c1ccc(C)c(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c1	32950506	QOAXLBZNCSALQO-IFXJQAMLSA-N	409.508	1.893	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1	102891306	VZRPVMWHCJBGIM-IBOXJLQUSA-N	402.359	1.618	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)[C@@H]1CCCO1	9488329	HYTFZAUPYQAMQU-MIKJEETESA-N	412.508	1.644	30	40	HDEB	
CS(=O)(=O)OC[C@H]1[C@@H]2C=C[C@@H]([C@H]1COS(C)(=O)=O)[C@]13C=C[C@]21CC=CC3	101046621	BOSSPJDWKCROFO-ONTMVUMWSA-N	400.518	1.880	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OC)c2)C(=O)NC1=S	408902401	IMKWXOACPNAZJD-IZZDOVSWSA-N	424.862	1.713	30	40	HDEB	
N#Cc1c(N2CCN(C(=O)CNCCCO)CC2)nc(-c2ccccc2)c2c1CCC2	6764439	OXOFDOWPROTOAU-UHFFFAOYSA-N	419.529	1.730	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	9383204	ISHJBMAYGMMJFR-YOSPKHMWSA-N	420.871	1.945	30	40	HDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)C[C@@H]2COc3ccccc3O2)cc1	13010660	NOMNSKUNNUHPFK-MRXNPFEDSA-N	400.456	1.510	30	40	HDEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC	2099762	ZKKZAPVVXMPPRP-UXBLZVDNSA-N	409.261	1.726	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	13557332	SXFLGAJDTFDFCV-NFPAXOPASA-N	414.480	1.330	30	40	HDEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(CCOCCO)CC4)[C@H]3C[C@@H]12	20412677	DCMSSKJGUVGMJI-DLBZZEGUSA-N	406.567	1.927	30	40	HDEB	biogenic
CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@H](C)O)CC2)c(C#N)c2c1CCCC2	20646427	QFQQXWYCWMZVTK-HNNXBMFYSA-N	413.522	1.101	30	40	HDEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	5302000	TWZKDOXSDLSSDK-MKRGEVTBSA-N	411.549	1.781	30	40	HDEB	
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)n1	12983739	VMHJANAEXJKOSU-UHFFFAOYSA-N	408.378	1.168	30	40	HDEB	
O=S(=O)(N=C1NCN(Cc2ccccc2F)CN1)c1cccc2nsnc12	40387482	JDSVBFWWXXLRHE-UHFFFAOYSA-N	406.468	1.485	30	40	HDEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2c(F)cccc2F)N1	71284701	CQPAIAYTBKJLRE-GGPGUOJZSA-N	401.373	1.780	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	100937625	ISHJBMAYGMMJFR-APPTVTTBSA-N	420.871	1.945	30	40	HDEB	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](O)[C@]2(C)[C@H](OC(C)=O)CC[C@](C)(O)[C@@H]12	257553674	UIEPVSALBVVLDC-CJALUMIOSA-N	408.447	1.046	30	40	HDEB	biogenic,in-vitro
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	408589176	KUMJNFFHTLZCBL-HKMVIPNXSA-N	422.441	1.818	30	40	HDEB	
C[C@H]1OC2(C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(F)c(C#N)c2)CN(C)C1=O	1889036832	VNFGEQYKXCYBQR-ZWRWATNASA-N	407.467	1.629	30	40	HDEB	
N#C/C(=N\Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1	4135538	DZLOVCFTIYVYHG-HKOYGPOVSA-N	410.459	1.924	30	40	HDEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccc([N+](=O)[O-])cc2)C1=O	13573804	AKKSTSKFCMTWIH-RGEXLXHISA-N	413.375	1.761	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	101309500	ZTSBKYPYOTZJOB-NMYYYKRWSA-N	404.416	1.431	30	40	HDEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1OCC	409215874	BWCCEDYCGPZGNT-ATVHPVEESA-N	418.471	1.896	30	40	HDEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1	32721085	SYAYMLZXKLHENJ-FQEVSTJZSA-N	412.465	1.693	30	40	HDEB	
CCNS(=O)(=O)c1ccc(C)c(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c1	32950500	QOAXLBZNCSALQO-LIRRHRJNSA-N	409.508	1.893	30	40	HDEB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1	40143780	DOUUNOOVNFOVFS-UHFFFAOYSA-N	410.455	1.368	30	40	HDEB	
COc1cccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	5240680	PWFODRFQFCSELM-CRHDHISDSA-N	410.517	1.471	30	40	HDEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccnc1	5799903	WQCURNUVUUFQQP-WOOAAIBNSA-N	409.442	1.836	30	40	HDEB	
C=CCNC(=O)NC(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1	27772381	YAYDJKAIBBPPMT-UHFFFAOYSA-N	400.401	1.715	30	40	HDEB	
Cc1cc(N2CCOCC2)nc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)n1	1889138757	AWXZRRXDCPJTAN-UHFFFAOYSA-N	421.505	1.288	30	40	HDEB	
CC(=O)C[n+]1nn(Cc2ccc(F)cc2)c(O)c1C(=O)NCc1ccc(F)cc1	5274779	YPDKQGWOSHJJOE-UHFFFAOYSA-O	401.393	1.722	30	40	HDEB	
Cc1ccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301729	LEAQTUSPOBBPEO-JSKCELRFSA-N	410.517	1.847	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317262	YXXXZIUCEFYEBK-CGDQWCRFSA-N	402.881	1.806	30	40	HDEB	
N#Cc1ncn(CCNC(=O)NCCC(=O)Nc2ccc(Br)cc2)n1	562877149	PARQQRURDNGSLE-UHFFFAOYSA-N	406.244	1.240	30	40	HDEB	
Cc1nccc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)n1	1889131807	MKRRVCOZWKZGFN-UHFFFAOYSA-N	406.534	1.991	30	40	HDEB	
COCCNC(=O)c1ccc(Cl)c(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1	6918160	BQDOKYRYLXVRIN-QWHCGFSZSA-N	403.913	1.206	30	40	HDEB	
C#CC(CC)(CC)NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1	10027956	MCYMAYREEULHSC-UHFFFAOYSA-N	405.520	1.461	30	40	HDEB	
N#Cc1cc(C(=O)O)c(O)nc1SCCSc1nc(O)c(C(=O)O)cc1C#N	26770329	PEPAJRIZXXKQCE-UHFFFAOYSA-N	418.412	1.912	30	40	HDEB	
COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1C)[N+](C)(CC(N)=O)CC3)OCO2	1816255	XTGFQJQJCDIKLY-OEPVSBQMSA-O	412.466	1.900	30	40	HDEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	5530077	ODJLBQGVINUMMR-TYZONEIPSA-N	404.503	1.898	30	40	HDEB	biogenic
COc1ccc(NC(=O)C[C@H]2S/C(=N/C[C@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1	13140148	SRHJFGSMJYYTLA-BXUZGUMPSA-N	408.436	1.699	30	40	HDEB	
NS(=O)(=O)c1ccc(/N=C\C(Cl)=C\Nc2ccc(S(N)(=O)=O)cc2)cc1	17837020	SAYWXISTOHVFED-WAVQNLMASA-N	414.896	1.876	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299079	ZPDDKTAKLGEGJV-VPRNNGAHSA-N	402.881	1.806	30	40	HDEB	
Cc1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	9580949	ZDMBMAQWDXCZAD-NERIXLHVSA-N	412.489	1.006	30	40	HDEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(-c4ccncc4)o3)CC2)o1	31917208	WMFXFHBNZNESKY-UHFFFAOYSA-N	411.447	1.741	30	40	HDEB	
CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)cc1	89942367	RGHBKBFSEIKWLE-HNNXBMFYSA-N	416.507	1.196	30	40	HDEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC	408587748	AFBLQVYUAVIWJP-VZUCSPMQSA-N	411.208	2.000	30	40	HDEB	
CC1=C[C@H](O)[C@@H]2C=CCC[C@@H]3O[C@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]13	1534676458	ZVOOXIHXOLLLNG-YQAWQDQNSA-N	403.519	1.898	30	40	HDEB	
CSc1c(C#N)c(N)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn12	8444443	XDMJZQIATFAOII-QZQOTICOSA-N	403.453	1.550	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315728	MPKGIKMGKTVAEM-PFGJVDIUSA-N	424.422	1.833	30	40	HDEB	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)[C@H](OC(C)=O)[C@H](OC(=O)[C@@H](C)CC)[C@H]12	958317935	LQQVURUBFJKELJ-NRPZXZCKSA-N	422.474	1.605	30	40	HDEB	biogenic,in-vitro
COc1ccc(/C=C2\Oc3cc(OCC(=O)NCC(=O)O)ccc3C2=O)c(OC)c1	4087767	OKHIJCOAXRAONC-WSVATBPTSA-N	413.382	1.900	30	40	HDEB	biogenic
N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c1	12029996	JKVRYQRPMUXWOR-QGZVFWFLSA-N	404.469	1.771	30	40	HDEB	
Cc1ccc(-n2nc(C)cc2NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1	31739755	KSKKGNPYOJVXIU-UHFFFAOYSA-N	404.430	1.269	30	40	HDEB	
N#CC1(C(=O)N2CCN([C@H]3CCCN(C4CCOCC4)C3=O)CC2)CCCCC1	95998340	MHGHDVXQOAVHES-IBGZPJMESA-N	402.539	1.775	30	40	HDEB	
C[C@H]1C[C@@]2(O)[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	118923397	JIXAKIBJVLZNKU-WXXXJPNESA-N	410.482	1.091	30	40	HDEB	
Cn1ccnc1C(=O)NC[C@H]1CC2(CCN(Cc3ccc(OCC#N)cc3)CC2)O1	306139850	UCEWPESQVCBIKI-LJQANCHMSA-N	409.490	1.876	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2C)n(C)c1=O	9281476	QBYZJWVUOBIRTK-SRZZPIQSSA-N	422.401	1.229	30	40	HDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1	40111118	ZWQSODRHJPJDHK-NRFANRHFSA-N	407.430	1.489	30	40	HDEB	
CN(C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5304338	MNDLUCWEZFUGBC-BKBLDBCESA-N	409.533	1.533	30	40	HDEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2ccc(O)c(OC)c2)n2nnnc2N1	10232432	RLMHWZKZTWCPKV-HNNXBMFYSA-N	413.415	1.774	30	40	HDEB	
N#Cc1cccc(NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)c1	12031512	JSDIITHXLKBVID-OAHLLOKOSA-N	422.459	1.910	30	40	HDEB	
N#CC1(c2nc3ccccc3o2)C(=O)C(=O)N(C2C3CC4CC(C3)CC2C4)C(=O)C1=O	1620631	XPHSEXMVTWPVOG-UHFFFAOYSA-N	417.421	1.921	30	40	HDEB	
C=CCNc1nc(C(=O)O[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cs1	14240627	XCWVFLPFQJNSQH-NEPJUHHUSA-N	401.510	1.322	30	40	HDEB	
CCOC(=O)/C(C#N)=N\Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	100007338	REQKGKIXYHKQCJ-JCMHNJIXSA-N	402.436	1.749	30	40	HDEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)c1	102548938	RXFBEAVFCIRKOP-SELCWUDQSA-N	417.414	1.727	30	40	HDEB	
NS(=O)(=O)c1ccc(NC(=S)N/C=C2\C(=O)Nc3ccccc3C2=O)cc1	102959039	YTEDHMTXASSNEL-LCYFTJDESA-N	402.457	1.339	30	40	HDEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccccc3OC)cc2C1=O	3384496	BWLZAAJODKWGHH-UHFFFAOYSA-N	408.410	1.950	30	40	HDEB	
N#Cc1ccccc1OCC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	9588732	RPXJKXKJQWRNLV-UHFFFAOYSA-N	419.434	1.736	30	40	HDEB	
N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)CC2)nc1	40089072	LBHFIXXSBMRSTL-UHFFFAOYSA-N	405.462	1.140	30	40	HDEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(F)c(F)c2)N1	71281926	HDRRPQTUYQSJAU-WPZNHYQYSA-N	401.373	1.780	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306028	FRHIXSCNKRWPKW-USHDUVECSA-N	400.453	1.682	30	40	HDEB	
C=CCn1c(S)nc(=O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1O	1321411	GAIAWCIKELXUFQ-AWEZNQCLSA-N	403.460	1.738	30	40	HDEB	biogenic
C=CCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1	4554273	DGMXOMXQXDAZEV-OAHLLOKOSA-N	413.927	1.692	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	5307822	NZDGXLZOCFCUAQ-BFESSNOMSA-N	416.908	1.802	30	40	HDEB	
CC(C)c1nc(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1CCC2	6758162	PQCGVNFGOKYTJN-KRWDZBQOSA-N	411.550	1.983	30	40	HDEB	
O=C(N[C@H]1CS(=O)(=O)C[C@H]1O)c1ccc(-n2ccnc2)c(C#Cc2ccccc2)c1	72342948	OMPPLZRSNUIYMH-PZJWPPBQSA-N	421.478	1.160	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccco1	102719183	OCVDXPMLTXNSPI-IBOXJLQUSA-N	402.359	1.618	30	40	HDEB	
O=C(CN1CCOCC1)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1	19291920	PQSHITBMSUFHHE-UHFFFAOYSA-N	424.545	1.820	30	40	HDEB	
CC(=O)O/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1	8895950	YGJWIABZGUHXEO-HKWRFOASSA-N	409.790	1.260	30	40	HDEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1	20219258	QRZFKDLFJJEZFW-LJQANCHMSA-N	409.442	1.993	30	40	HDEB	
COc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCN(CC#N)CC1	58268476	HGECZCWIZALMFQ-UHFFFAOYSA-N	408.705	1.941	30	40	HDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c1=O	7837384	PIDOZBDIZNLTNQ-INIZCTEOSA-N	424.501	1.300	30	40	HDEB	
N#C[C@@H](C(=O)C(=O)NCCCNC(=O)C(=O)[C@@H](C#N)c1ccccc1)c1ccccc1	18044422	YNKPRQXUJNCTDR-KDURUIRLSA-N	416.437	1.362	30	40	HDEB	
CC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(c3cc(C#N)ccn3)CC2)C1=O	25528428	SCMPZGZZTYQVFB-QFIPXVFZSA-N	404.474	1.890	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5486253	JSHANEVQVKNTMY-LKXWOGMASA-N	410.473	1.355	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	100937439	NZDGXLZOCFCUAQ-USHDUVECSA-N	416.908	1.802	30	40	HDEB	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](O)[C@]2(C)[C@H](OC(C)=O)CC[C@@](C)(O)[C@@H]12	257553675	UIEPVSALBVVLDC-CKWPRCGZSA-N	408.447	1.046	30	40	HDEB	biogenic,in-vitro
CS(=O)(=O)c1ccc(CCNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)cc1	78877218	SDZJQILHTFRPDO-UHFFFAOYSA-N	420.512	1.235	30	40	HDEB	
COCCNCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1	6764611	UMBLMTVFZZXNSQ-UHFFFAOYSA-N	419.529	1.994	30	40	HDEB	
Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	14245740	IWNNYSWSOUWDDX-UHFFFAOYSA-N	418.505	1.472	30	40	HDEB	
CN(C1CN(c2ccc3nnc(C4CC4)n3n2)C1)S(=O)(=O)c1ccc(C#N)cc1	1565519530	RCFBHODALBUXIG-UHFFFAOYSA-N	409.475	1.383	30	40	HDEB	
C/C(=N/NC(=N)N)c1cccc(NC(=O)Nc2cccc(/C(C)=N\NC(=N)N)c2)c1	17005545	RTQKJDTXNVTSDW-ZDZOGZAPSA-N	408.470	1.745	30	40	HDEB	
O=S(=O)(/N=C1/C=C2N(CCO)CCO[C@@]2(O)c2ccccc21)c1ccccc1	5234964	SRIZICIGFZNFNF-HUZQBFDWSA-N	400.456	1.232	30	40	HDEB	
COc1cc(OC)c(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	5323179	UIVMBJFYABENGT-WSODJUFQSA-N	404.897	1.979	30	40	HDEB	
CCOC(=O)NC(=O)/C(C#N)=N\Nc1ccc(C(=O)OCCN(CC)CC)cc1	6400765	UPPILSNNQRZUMV-KQWNVCNZSA-N	403.439	1.749	30	40	HDEB	
C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O	6589491	RSXMWLHSVFPMAG-UHFFFAOYSA-N	419.459	1.021	30	40	HDEB	
C=CCNc1nc(C(=O)O[C@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cs1	14240625	XCWVFLPFQJNSQH-VXGBXAGGSA-N	401.510	1.322	30	40	HDEB	
CCCC12CN3CCN(CC(C3)/C1=N\N=C1/C3CN4CCN(C3)CC1(CCC)C4)C2	22943492	QYMXGIQKYCMGAQ-CDTUYSNOSA-N	412.626	1.878	30	40	HDEB	
N#Cc1ccc(C(=O)N2CCN([C@H]3CCCN(Cc4ccccc4)C3=O)CC2)nc1	96001413	NAKYXNNFQACNLB-NRFANRHFSA-N	403.486	1.902	30	40	HDEB	
CN1CCO[C@@H]1C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118926220	VKHXYZXJOXQKDP-LXLRAZHKSA-N	415.530	1.853	30	40	HDEB	
CO[C@H]1OC[C@@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4919055	LGUTVFONGATMMZ-MLYOOKFZSA-N	422.455	1.658	30	40	HDEB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	13163625	RTPPFJMSBLDZOY-GOSISDBHSA-N	422.430	1.001	30	40	HDEB	
C/C(Cl)=C\Cn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	13230654	PPTYIGKHTOOGDJ-CNBQOGPHSA-N	417.813	1.920	30	40	HDEB	
Nc1nonc1/C(=N\O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	13940800	XERGBXJUBPXJCD-CPNJWEJPSA-N	401.305	1.537	30	40	HDEB	
N#Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1	20533827	HRVHQFDGEBNQFH-UHFFFAOYSA-N	416.437	1.984	30	40	HDEB	
C=CCSc1nnc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)s1	32901870	DREMUWFVDKUELS-UHFFFAOYSA-N	409.518	1.884	30	40	HDEB	
COC(=O)[C@@H]1[C@@H](C)[C@@]1(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	13014396	LBINTKZVSNAFLM-ACWOFJMJSA-N	405.476	1.749	30	40	HDEB	
C=CCN(C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1)c1nc2c(s1)CCCC2	40069588	KMMZHTPJVFHWLA-UHFFFAOYSA-N	411.487	1.800	30	40	HDEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)N4CCOCC4)cs3)n2)C1	585292817	AVRHLCJQABAMFH-AWEZNQCLSA-N	413.507	1.852	30	40	HDEB	
C#CCN1CCN(C(=O)Nc2ccc(C)c(NC(=O)N3CCN(CC#C)CC3)c2)CC1	24991654	RNQDNXJQRWYMMP-UHFFFAOYSA-N	422.533	1.560	30	40	HDEB	
N#Cc1cc2c(nc1N1CCC(N3CC(=O)N(CC(F)(F)F)C3=O)CC1)CCOC2	2298047631	KNOQXDWOUBLBKC-UHFFFAOYSA-N	423.395	1.821	30	40	HDEB	
C=C(C)Cn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	624705	OLCRBAOOKRBYEZ-UHFFFAOYSA-N	400.460	1.835	30	40	HDEB	
N#Cc1c(-c2ccco2)c2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	5956133	RXCLXNSXZYZMNY-DZRGKWQISA-N	418.471	1.200	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	9266261	ISHJBMAYGMMJFR-BCJLPTRNSA-N	420.871	1.945	30	40	HDEB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1)[C@@H]1CCS(=O)(=O)C1	14246400	IBXQYSWLHRVMBD-CZUORRHYSA-N	421.475	1.120	30	40	HDEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccn1	20192016	XADJLQNUIUTWTI-LJQANCHMSA-N	409.442	1.993	30	40	HDEB	
C=CCOC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22805107	UTYHOOZDMROSAN-IBGZPJMESA-N	423.513	1.617	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	101309501	ZTSBKYPYOTZJOB-UOCPZWJTSA-N	404.416	1.431	30	40	HDEB	
Cc1nn(CC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c(=O)c(C#N)c1C	7384944	GCRQCVNRKASIMB-HNNXBMFYSA-N	402.476	1.393	30	40	HDEB	
CCOc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309012	LCRQZKQYKCZSEU-NIQMNWOISA-N	412.489	1.552	30	40	HDEB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(N=C(C)C)[C@@H]1CCS(=O)(=O)C1	575426349	RRSGJLUQDVOSFA-CQSZACIVSA-N	417.509	1.227	30	40	HDEB	
CNC(=O)c1ccc2nnn(OCC(=O)Nc3sc4c(c3C#N)CCCC4)c2c1	67321354	YCOIFUOCGMZRKP-UHFFFAOYSA-N	410.459	1.670	30	40	HDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	101316365	MXPIHTOQQXTDFM-UEUPWSJBSA-N	404.897	1.596	30	40	HDEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC(N)=O	409347093	OIXRNWZVKBROEF-UHFFFAOYSA-N	416.821	1.901	30	40	HDEB	
NC(=S)N/N=C1\C[C@@H](n2nnn(-c3cccc(Cl)c3)c2=S)[C@@H]2CO[C@H]1O2	8892174	CVYJFYQUCKADBU-HRKIKQIHSA-N	411.900	1.327	30	40	HDEB	
CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1	32859559	DCCRJOQRLIZBQU-JOCHJYFZSA-N	419.441	1.666	30	40	HDEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(-n3ccnc3C)nn2)cc1	77100515	HRMUZARJSGABBB-UHFFFAOYSA-N	400.420	1.888	30	40	HDEB	
Cc1nc(C(=O)N2CCN([C@H]3CCCN(CC(F)(F)F)C3=O)CC2)ccc1C#N	95998264	WQWSHGJDPGFZCF-INIZCTEOSA-N	409.412	1.573	30	40	HDEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC	408914912	RMIUANXBNDTRKM-UXBLZVDNSA-N	409.261	1.726	30	40	HDEB	
COc1ccc(F)cc1[C@@H](C)NC(=O)C(=O)N(C)CCCc1[nH]nc(N)c1C#N	550992777	PIVOCGNBFFZOTM-LLVKDONJSA-N	402.430	1.280	30	40	HDEB	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]12	1775954094	XYPJAWWDSQFSQA-CMWQYPCFSA-N	420.458	1.525	30	40	HDEB	biogenic,in-vitro
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12C(=O)N(CC=C)c1ccccc12	4898539	JYKBDGBQBQCDMU-QFIPXVFZSA-N	410.426	1.834	30	40	HDEB	
CCc1nc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)[nH]c(=O)c1C#N	5238897	WKCCNWGFTLBAFA-UHFFFAOYSA-N	417.516	1.974	30	40	HDEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1nnc(C)s1	9328709	FYNMHJLUZLPWEI-UHFFFAOYSA-N	419.492	1.878	30	40	HDEB	
COc1ccc([C@@H](CNC[C@@H](O)COc2ccc(C#N)cc2)N2CCOCC2)cc1	22935189	CGYNPLWBORHCIW-NFBKMPQASA-N	411.502	1.970	30	40	HDEB	
C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc2ccccc2c1	4911555	RMUGFZPYMSWLSS-INIZCTEOSA-N	421.457	1.614	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2CCc2ccccc2)n(C)c1=O	6553958	YGKGNMPNEIIHIT-OEAKJJBVSA-N	403.446	1.517	30	40	HDEB	
COc1ccccc1CN1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	13556881	NRDJKVXKBQPVOZ-HDUPFGTDSA-N	412.489	1.157	30	40	HDEB	
COc1ccc([C@H]2/C(=C(\C)O)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	8462355	OZQQBGGVKZDDPX-BSKAQADGSA-N	404.463	1.711	30	40	HDEB	
Cc1nn(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)c1[N+](=O)[O-]	23385166	SVXZMHBEYBDSSA-UHFFFAOYSA-N	404.452	1.244	30	40	HDEB	
CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(CC#N)c(=O)n3c2c1	45943592	HMNLOSYSAMRFEP-AWEZNQCLSA-N	410.478	1.909	30	40	HDEB	
COCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	8617896	BREYHLYGNRECLR-LGUFXXKBSA-N	414.425	1.612	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)c1	32842979	ANYOYBLOAVMQPM-QGZVFWFLSA-N	409.471	1.618	30	40	HDEB	
N#Cc1nccnc1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1	1889136248	LMWXUENWTDXPNN-UHFFFAOYSA-N	417.517	1.554	30	40	HDEB	
N#CCCN(C(=O)CN1CCN(c2nnnn2-c2ccccc2)CC1)c1ccccc1	12979531	URVVXJGGXPKNJU-UHFFFAOYSA-N	416.489	1.731	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634105	DVZCMOXMQFGCBM-GXWWUJSJSA-N	418.880	1.043	30	40	HDEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c1c(=O)n(C)c(=O)n2C	12427895	QBXIODYEYAHQNX-UHFFFAOYSA-N	421.429	1.629	30	40	HDEB	
CS(=O)(=O)c1ccc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1	48333098	IYCZWZMMWXPEDL-UHFFFAOYSA-N	400.460	1.790	30	40	HDEB	
N#C/C(=N/Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2[nH]1	51105172	DZLOVCFTIYVYHG-MOHJPFBDSA-N	410.459	1.924	30	40	HDEB	
COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)N2)cc1OC	71281902	DGOSJIYOJODRRQ-URMYYVDKSA-N	413.409	1.650	30	40	HDEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	409356004	GAWIWPOOLVWMFP-UHFFFAOYSA-N	414.330	1.365	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314163	URKQCMABCFNQNR-OTSFIGDKSA-N	414.480	1.678	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	101315139	SSGRKRRQLQATCG-APPTVTTBSA-N	420.871	1.945	30	40	HDEB	
C=CCNc1nc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cs1	7058453	XUUVOHHZHVKUSB-UHFFFAOYSA-N	404.448	1.475	30	40	HDEB	
CS(=O)(=O)c1ccc(N2CCc3c(sc(N)c3C#N)C2)c(S(C)(=O)=O)c1	40020175	DRHJQCZWHNVAKY-UHFFFAOYSA-N	411.530	1.572	30	40	HDEB	
C=CCN(Cc1ccccc1F)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	59851691	UOSZJMXSTDMFNN-HNNXBMFYSA-N	407.467	1.506	30	40	HDEB	
C#CCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC	408868616	PCELUYDJLBYQJW-UHFFFAOYSA-N	409.261	1.774	30	40	HDEB	
NC(=O)COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409346284	MBQIPOCGDHQXSA-UHFFFAOYSA-N	417.219	1.611	30	40	HDEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)O	409405547	OJAAQSBXUXSCSE-VUKUWZNJSA-N	404.806	1.953	30	40	HDEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NCCCO)cs3)n2)C1	585293753	LUFAMOQSVZEJRN-CYBMUJFWSA-N	401.496	1.492	30	40	HDEB	
C[C@H]1C[C@]12C(=O)C1=C(C(=O)[C@@H]2O)[C@@]2(C)CCC[C@](C)(CC(=O)O)[C@@H]2[C@@H](O)[C@H]1OC=O	4268252	ADTJBXOQJVMRCY-ZZNWMMFYSA-N	420.458	1.025	30	40	HDEB	
C=C(C)Cn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	4316476	AVVIGJKNMBXREF-UHFFFAOYSA-N	408.506	1.630	30	40	HDEB	
CNC(=O)/C(C#N)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	5016745	DKYNMDDACDIVED-IJKLSFDZSA-N	406.423	1.056	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	96458311	GZVCXLPGRKDZGE-DDVQTAGUSA-N	419.322	1.697	30	40	HDEB	
CN1CCN(CC#CCOC2CCN(c3ncc(Br)cn3)CC2)CC1	1888910626	GUQRMYBJENZNTH-UHFFFAOYSA-N	408.344	1.475	30	40	HDEB	
COc1cc(NC(=O)CO/N=C(/N)Cn2cnc3ccccc32)cc(OC)c1OC	97102717	ACKZBWADAAJQEF-UHFFFAOYSA-N	413.434	1.990	30	40	HDEB	
COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(O)nc2ccccc2c1=O	409357416	IWXUZIPIQYACSW-CYBMUJFWSA-N	410.430	1.991	30	40	HDEB	
CC(C)N1C(=O)/C(=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c2ccccc21	102984414	UWFUCPJYAGQPEP-CAPFRKAQSA-N	403.420	1.813	30	40	HDEB	
C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)OCC(=O)NCCC#N)C1=O	5776468	LMNBTKQGYUGHLZ-OAQYLSRUSA-N	408.414	1.180	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	96458312	GZVCXLPGRKDZGE-LQTLPLJTSA-N	419.322	1.697	30	40	HDEB	
COc1c([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@H]2[N+](=O)[O-])cc2c(c1OC)OCO2	100255155	VKSJEAMPPSJXCP-JQWIXIFHSA-N	420.378	1.233	30	40	HDEB	
N#Cc1cccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1	12948905	VXVJXMDWARUQMF-UHFFFAOYSA-N	409.471	1.073	30	40	HDEB	
COc1ccccc1CN(C)C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O	58195034	LLGGOCXUGRWQNQ-JOCHJYFZSA-N	406.442	1.992	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5245511	NUCJUNLGIPQTEI-BKBLDBCESA-N	408.501	1.670	30	40	HDEB	
CN(C)CC(C)(C)C/N=C(\S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	8687395	ITHUOKVEBSSQIY-UHFFFAOYSA-N	414.597	1.993	30	40	HDEB	
C[C@H]1CN(S(=O)(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)C[C@H](C)O1	32810018	DZWFOXRHNQOSNG-GJZGRUSLSA-N	418.523	1.202	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	33633171	QGXSKKOWDFZPIV-SZXLIVDYSA-N	420.458	1.762	30	40	HDEB	
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	71789674	OHCQJHSOBUTRHG-WKDLXMECSA-N	410.507	1.520	30	40	HDEB	in-vitro
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c1	102712821	SATNHUMUZPPRDZ-YDJIHCHBSA-N	423.469	1.844	30	40	HDEB	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	118913290	WXURHACBFYSXBI-PHAUGLOUSA-N	410.457	1.844	30	40	HDEB	
COc1ccccc1/C(N)=N/OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	8986459	QXMOMWOJOYPZHP-CYBMUJFWSA-N	411.414	1.683	30	40	HDEB	
Oc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1	13471714	VTKMKUNXUMLCNH-DEDYPNTBSA-N	400.439	1.007	30	40	HDEB	
COc1ccc(S(=O)(=O)/N=C(/N)NCCc2ccc(OC)c(OC)c2)cc1C	13544063	LEBLRNIVUVGVMS-UHFFFAOYSA-N	407.492	1.857	30	40	HDEB	
COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(OC)cc3)NC2)cc1	40387144	RRSLFTXCBQTEOZ-UHFFFAOYSA-N	404.492	1.401	30	40	HDEB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1cccs1)C(=O)Nc1ccc(C#N)cc1	5971476	IIYZNMSHMBESPU-GFCCVEGCSA-N	407.473	1.859	30	40	HDEB	
C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21	10186403	HFYPAEFERNUPJG-QFIPXVFZSA-N	424.409	1.077	30	40	HDEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O	17299956	OQKJJYOQYXLZPM-IZZDOVSWSA-N	411.208	2.000	30	40	HDEB	
COc1cccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313382	XQGWVCXBGDYSHD-AUVQNDJMSA-N	412.489	1.552	30	40	HDEB	
Cc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314612	JZZVYCZPXDJGGC-TXXBVZAJSA-N	400.453	1.600	30	40	HDEB	
COc1cc(/C=C2/NC(=O)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)ccc1O	104301049	BYBRECSTMAPGQU-KGZUQBBUSA-N	406.350	1.979	30	40	HDEB	
C[C@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO	254080639	WXURHACBFYSXBI-TXRLYTLNSA-N	410.457	1.844	30	40	HDEB	
COC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]1OS(=O)(=O)c1ccc(C)cc1	255975304	GWIBCLYQHGMNAQ-ZQDZILKHSA-N	402.421	1.728	30	40	HDEB	
COCCn1cnc2c(N3C[C@@H]4CN(c5ncc(C#N)cc5Cl)C[C@H]4C3)ncnc21	1888913580	ODNLEKUVZVHNMB-GJZGRUSLSA-N	424.896	1.965	30	40	HDEB	
Nc1nc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)n[nH]1	9612883	JIFSKIGAYHIKNX-UHFFFAOYSA-N	423.524	1.369	30	40	HDEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	18230958	YAMWDYKVPDMOQN-UHFFFAOYSA-N	421.910	1.754	30	40	HDEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	35489080	ODJLBQGVINUMMR-PZAOOUTNSA-N	404.503	1.898	30	40	HDEB	
CC1=C[C@H](O)[C@@H]2C=CCC[C@@H]3O[C@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]13	1534676456	ZVOOXIHXOLLLNG-VCJBVBRUSA-N	403.519	1.898	30	40	HDEB	
C[C@@]1(NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CCS(=O)(=O)C1	72343170	XXIRCBOFRFTEON-JOCHJYFZSA-N	420.494	1.974	30	40	HDEB	
C[C]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	1560410816	PNUIVXOZFIDXLO-LFIPKHKISA-N	409.449	1.802	30	40	HDEB	
CCN1CCN(CC#CCOC2CCN(c3c(C)c(C)nc4ncnn34)CC2)CC1	1889119490	YVTWCKNSYYALKJ-UHFFFAOYSA-N	411.554	1.367	30	40	HDEB	
O=C1N=c2ccccc2=C1N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1	6440362	ZNYUHXNXWLSFHR-NESOBDLWSA-N	412.493	1.994	30	40	HDEB	
N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccccc23)CC1	36354403	LRADTUYVROEDSJ-HXUWFJFHSA-N	419.441	1.940	30	40	HDEB	
C=CCN1CCC[C@]2(CC1)CN(C(=O)Cn1ccc(=O)[nH]c1=O)Cc1ccccc1O2	72394468	RWXSOZNWYHBFCB-QHCPKHFHSA-N	424.501	1.369	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300874	QNFYXRRFLQICJI-CGDQWCRFSA-N	402.881	1.806	30	40	HDEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C2\C(=O)N(C(C)=O)c3ccccc32)cc1	6563002	XQIQIAHBWRXHNW-JZJYNLBNSA-N	400.416	1.221	30	40	HDEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)NC[C@@H]3CCCO3)S2)cc1OC	6647035	KWOVBEPHQZEPFK-OABHHXFQSA-N	420.491	1.311	30	40	HDEB	
C#CC[C@](Cc1cnc2nc(N)nc(N)c2n1)(C(=O)OC)c1ccc(C(=O)OC)cc1	22012792	DDPOXTVFAFZLJO-OAQYLSRUSA-N	420.429	1.048	30	40	HDEB	
CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3OCCc4ccccc43)CC2)CC1	1889139335	KZRGKXCMFAVRLR-HSZRJFAPSA-N	411.546	1.559	30	40	HDEB	
COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)o1	2720200	CUAVOYICZHXGFG-UHFFFAOYSA-N	418.435	1.286	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)[C@@H]1CCCO1	5325450	ATHUUOXJPZQFNT-ABOIIOPRSA-N	402.444	1.745	30	40	HDEB	
CN(C(=O)C[n+]1ccc2ccccc2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	6834556	ONYUQBPPAVNLMJ-UHFFFAOYSA-O	416.461	1.271	30	40	HDEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1OC	9926607	CDCCJRKBWKZQKR-KRWDZBQOSA-N	412.442	1.667	30	40	HDEB	
C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1[C@@H]1CCS(=O)(=O)C1	25207030	ISMILIACJOUPGI-GFCCVEGCSA-N	418.500	1.712	30	40	HDEB	
Cc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314610	JZZVYCZPXDJGGC-UZXCTNKVSA-N	400.453	1.600	30	40	HDEB	
COC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1	206607892	KCAVCRUDYYUBIU-UHFFFAOYSA-N	422.445	1.106	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	5665247	FGHHYGLRTWXEOP-FNGNAQFXSA-N	420.458	1.762	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	9581086	MPKGIKMGKTVAEM-OMLJAZAOSA-N	424.422	1.833	30	40	HDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634107	DVZCMOXMQFGCBM-XURMGJQESA-N	418.880	1.043	30	40	HDEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCC(=O)O	59139963	KMIQMTLGUYTAIQ-UHFFFAOYSA-N	404.444	1.486	30	40	HDEB	
C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](C(=O)O)N2CCN(C)CC2)c1	22593112	APMFVFZGSFTMOU-INIZCTEOSA-N	405.524	1.188	30	40	HDEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O	40058960	VXYGLNUDOLYUDG-UHFFFAOYSA-N	414.510	1.717	30	40	HDEB	
CN1CCN2[C@H](C1)C(=O)N(CC1CC1)C21CCN(C(=O)c2ccc(C#N)cc2)CC1	1772595439	WYTIREMAOMSHEH-HXUWFJFHSA-N	407.518	1.359	30	40	HDEB	
CCOC(=O)c1cnc2oc(/C=N/N3C[C@H](CN4CCOCC4)OC3=O)cc2c1O	1735198	KJBJCWYPEPHOKQ-OOMAIKSQSA-N	418.406	1.197	30	40	HDEB	
CS(=O)(=O)c1ncc2c(n1)c(=O)c(C#N)c1[nH]c3ccc(Cl)cc3c(=O)n12	3187183	RZZBUQKADASYAC-UHFFFAOYSA-N	401.791	1.013	30	40	HDEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)Oc3cc(C)n(C)c(=O)c32)c2ccccc21	4851097	NXJDLEPPPDQQNE-QHCPKHFHSA-N	421.453	1.638	30	40	HDEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)cc1OC)CC(=O)N2	4944340	HHJKMOCAGYXAAO-NSHDSACASA-N	401.444	1.995	30	40	HDEB	
C=CCn1c(N2CCN(C(=S)NCC)CC2)nc2cc3c(cc2c1=O)OCCO3	28558726	WKQVBVGWHCUBDJ-UHFFFAOYSA-N	415.519	1.370	30	40	HDEB	
Cc1cc(C)n2nc(C(=O)NCCCc3nn(-c4ccccc4)c(N)c3C#N)nc2n1	33022561	GQMJVGXAQUJIIL-UHFFFAOYSA-N	415.461	1.743	30	40	HDEB	
COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)ccc1O	102869467	MYOTUVTUPDOBMG-HVESIFNPSA-N	403.387	1.424	30	40	HDEB	
N#Cc1cccc(C(=O)N2CC3(C2)[C@@H](COCc2ccccn2)CCS3(=O)=O)c1	306132921	LWKHVIZQZMPKMU-GOSISDBHSA-N	411.483	1.799	30	40	HDEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O	409345785	NUMAYKAMQLCAIH-UHFFFAOYSA-N	408.414	1.586	30	40	HDEB	
N#Cc1cccc(NC(=O)N2CCN3C(=O)OC4(CCN(C(=O)C5CC5)CC4)[C@H]3C2)c1	1549162865	XDRGKRHTIJOBMW-GOSISDBHSA-N	423.473	1.998	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	5246550	WWLJGVNUJPDJBF-APQWFKGBSA-N	412.533	1.957	30	40	HDEB	
N#Cc1ccc(C(c2c(O)[nH]c(=S)[nH]c2=O)c2c(O)[nH]c(=S)[nH]c2=O)cc1	8437452	RCZBIKIIWBGHPB-UHFFFAOYSA-N	401.429	1.641	30	40	HDEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)NCCCc2n[nH]c(N)c2C#N)ccc1C	12560337	BBSLNVJROMGQOS-UHFFFAOYSA-N	418.523	1.565	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	13735980	SSWXWIJCWIRGBN-IBGZPJMESA-N	410.474	1.937	30	40	HDEB	
C=CCNC(=O)Cn1cc(OC)c(=O)cc1CN1CCN(c2ccc(F)cc2)CC1	16974559	SJPRYWIJFHATIR-UHFFFAOYSA-N	414.481	1.620	30	40	HDEB	
NC(=O)c1ccccc1OCC#CCNC(=O)CCS(=O)(=O)c1ccccc1	90610551	ZJRXJCLODQEQDY-UHFFFAOYSA-N	400.456	1.148	30	40	HDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1	100430752	XANIKYZLQSODCB-MXBGAEMTSA-N	413.518	1.441	30	40	HDEB	
[N-]=[N+]=Nc1c(F)c(F)c(C(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)c(F)c1F	307761608	IJMJNQHWYOPOQM-REOHCLBHSA-N	412.233	1.272	30	40	HDEB	
N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1	2424521	QDDNWXNIHGNFHR-VVLXFRCOSA-N	417.490	1.261	30	40	HDEB	
COC(=O)CCCn1c(=C(C#N)C#N)s/c(=C\c2c(F)cccc2Cl)c1=O	97124869	ZPCDABMDPRJVSO-NVNXTCNLSA-N	405.838	1.682	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	6658804	KSSVIMBTFJSSEH-LCBFAQGQSA-N	409.489	1.214	30	40	HDEB	
CCCNC(=O)CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC)CC1	29848246	LIIRXAIVNSDAKB-OAHLLOKOSA-N	410.478	1.058	30	40	HDEB	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1	6366017	AZCPIGNPZRMYAT-GFCCVEGCSA-N	405.407	1.546	30	40	HDEB	
C=CCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	6444779	MGEKJGAJAFREEP-QGMBQPNBSA-N	419.239	1.523	30	40	HDEB	
Cc1cccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310654	VCJZMHGFNOJMDH-NIQMNWOISA-N	412.489	1.006	30	40	HDEB	
C=CCOC[C@@H](O)Cn1c(N/N=C(\C)c2ccccc2)nc2c1c(O)nc(=O)n2C	585158428	FYZHYHRHDROHRH-LUILSVGHSA-N	412.450	1.235	30	40	HDEB	
CC1=C[C@H](O)[C@@H]2C=CCC[C@@H]3O[C@]3(C)[C@H](O)CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@H]13	1534676453	ZVOOXIHXOLLLNG-SYWWPHONSA-N	403.519	1.898	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccn3)n2Cc2cccc(Cl)c2)n(C)c1=O	4464590	WUEAFHXZLIUCSX-FOKLQQMPSA-N	423.864	1.976	30	40	HDEB	
COC(=O)CN1C(C(=O)c2ccccc2)=C(OC(C)=O)c2ccccc2S1(=O)=O	6760834	ZUIGFVTWCRDJRR-UHFFFAOYSA-N	415.423	1.979	30	40	HDEB	
C[C@H]1CN(S(=O)(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)C[C@@H](C)O1	32810017	DZWFOXRHNQOSNG-GASCZTMLSA-N	418.523	1.202	30	40	HDEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	102187495	LIWIXPOAWODAPT-OKILXGFUSA-N	403.822	1.869	30	40	HDEB	
N#Cc1cc(C(=O)O)c(=O)[nH]c1SCSc1[nH]c(=O)c(C(=O)O)cc1C#N	2222393	UFNXBYRZJXVYGG-UHFFFAOYSA-N	404.385	1.045	30	40	HDEB	
C=CCn1cc(C(=O)N2CCN(C(C)=O)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	9663205	MRWTUJSBMQZHAO-UHFFFAOYSA-N	405.458	1.629	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cncn3-c3ccccc3)CC2)cc1	9931338	QYTCXFZEEHUCIE-UHFFFAOYSA-N	421.482	1.891	30	40	HDEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccc(C(=O)O)cc2)C1=O	12275780	HRTOMKVDBVBEIR-ZHZULCJRSA-N	412.387	1.551	30	40	HDEB	
COC(=O)[C@]1(N2CCOCC2)C(C(=O)c2ccccc2)=C(O)C(=O)N1c1ccccc1	21486663	XRZXLWOGKHQAER-QHCPKHFHSA-N	422.437	1.930	30	40	HDEB	
O=S1(=O)OC(c2ccc(O)c(O)c2O)(c2ccc(O)c(O)c2O)c2ccccc21	98074335	XUWIJETXVNZZFI-UHFFFAOYSA-N	418.379	1.931	30	40	HDEB	
N#CCCn1cc(/C=N/NC2=NC(=O)[C@@H](CC(=O)O)S2)c(-c2ccc(F)cc2)n1	13139772	UNDGZFRSFULLAY-SCDDIDHTSA-N	414.422	1.999	30	40	HDEB	
C=CCN1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	32504451	LIHTYVDHEMJNEQ-GWCPFFAYSA-N	403.526	1.184	30	40	HDEB	
CCOc1cc(/C=N/n2c(C)nnc2S)cc(Br)c1OCC(N)=O	408865554	CXRSSBLJUOLYKE-UBKPWBPPSA-N	414.285	1.783	30	40	HDEB	
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)[C@]12CO2	6202652	YWQOKOBRSAAKTG-LZZNHIFKSA-N	408.447	1.696	30	40	HDEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	9015282	LJYAXIZTLILOLM-MRXNPFEDSA-N	417.399	1.731	30	40	HDEB	
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@H]32)C(O)=NC1=S	15023543	LTTDPBPLIGUJHN-KXBFYZLASA-N	415.475	1.527	30	40	HDEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1	22058240	JUALIKZKOPFCOP-RIYZIHGNSA-N	401.378	1.534	30	40	HDEB	in-vitro
C=CCNC(=O)Cn1c(=O)c2oc3ccccc3c2n(CC(=O)NC2CCCC2)c1=O	49402445	VKVNHZADARYLTG-UHFFFAOYSA-N	424.457	1.270	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N(CCN(C)C)Cc2cccs2)c1	79054059	WQADJWYIICARTJ-UHFFFAOYSA-N	405.545	1.864	30	40	HDEB	
C=CCN1C(=O)c2ccc(C(=O)NCc3cccc(NS(C)(=O)=O)c3)cc2C1=O	11359726	JSKCTTQQKNYMEH-UHFFFAOYSA-N	413.455	1.770	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCCCCC2)c1	16557382	DVSBHOVQVPQKBO-UHFFFAOYSA-N	406.504	1.984	30	40	HDEB	
C=CCN1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	32504455	LIHTYVDHEMJNEQ-BMIAZUDFSA-N	403.526	1.184	30	40	HDEB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H](C#N)[C@H]3O)[C@@H]2C1=O	100326923	RNNBASYIIGLKNY-DEJPRZHYSA-N	414.771	1.857	30	40	HDEB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(N)=O)cc(Br)c1OCC#N	408985302	LISBQCYJKDLLRM-GFCCVEGCSA-N	411.281	1.638	30	40	HDEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	1683152	UMQURTAEYRUJOD-ZVJQGNKKSA-N	420.502	1.467	30	40	HDEB	
Cc1ccc(S(=O)(=O)C/N=C(/NC(=S)Nn2cnnc2)c2ccccc2)cc1	4070293	XKDVLXKTTZBNIJ-UHFFFAOYSA-N	414.516	1.883	30	40	HDEB	
CCNC(=O)COc1ccc(F)cc1C(=O)c1cc(C#N)c(=O)n(CCCOC)c1	23658881	VOVRAFJLZLBCSL-UHFFFAOYSA-N	415.421	1.641	30	40	HDEB	
O=C1C(=O)N(CCO)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102570941	WVCZFYCIMGZLDA-UYTDBDHRSA-N	413.342	1.917	30	40	HDEB	
COc1ccc(-c2cc(C)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1	5955360	NTZABGIKZBEEJL-BRIYLRKRSA-N	418.471	1.046	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3OC)NC(=O)N2)CC1	67287620	AURKVOJREAABBD-FQEVSTJZSA-N	414.506	1.670	30	40	HDEB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H](O)[C@H]3C#N)[C@H]2C1=O	103047781	RNNBASYIIGLKNY-IXJWHMHESA-N	414.771	1.857	30	40	HDEB	
COc1ccc(C)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	5489650	IRLJJDBCLKVADP-HDUPFGTDSA-N	412.489	1.470	30	40	HDEB	
CO/N=C(\c1nonc1N)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	12417236	CXLHHYBURYYJRL-HYARGMPZSA-N	415.332	1.709	30	40	HDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1	12755797	NXDQCPHLVZAMID-UHFFFAOYSA-N	400.456	1.342	30	40	HDEB	
C[C@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C1CC1	34879016	OGHBDVNIZADCJA-GOSISDBHSA-N	410.927	1.455	30	40	HDEB	
CCOC(=O)/C(C(C)=O)=C1/OC(=O)c2cc3c(cc21)C(=O)[C@H](C(=O)OCC)C3=O	100903977	KIMYOBNWXMINQE-DLRWLJPMSA-N	400.339	1.279	30	40	HDEB	
C=CCNC(=S)N/N=C\c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1	409210773	GRORCRXFFRIPEL-BKUYFWCQSA-N	406.508	1.307	30	40	HDEB	
Cc1nn(CC(=O)NCC/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)c1[N+](=O)[O-]	2733923	OAWVYTAHABYHNU-CNHKJKLMSA-N	418.366	1.280	30	40	HDEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	19904610	PHTNDCKYKGJXFA-IBGZPJMESA-N	404.463	1.711	30	40	HDEB	
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)COCC(=O)O)C2)C3)c1	5397271	ONVZSOMIESEJEZ-DOTOQJQBSA-N	407.426	1.434	30	40	HDEB	biogenic,in-vitro
COc1ccccc1CN1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	9488499	NRDJKVXKBQPVOZ-CAJFYDCNSA-N	412.489	1.157	30	40	HDEB	
C[C@@H](C(=O)/C=C1/N(C)c2ccccc2C1(C)C)n1cnc2c1c(=O)n(C)c(=O)n2C	11301560	DHSPHFKVPCZFPY-HNEYUBDGSA-N	407.474	1.875	30	40	HDEB	
Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)no1	12883171	YKUCZNIAUQJJDH-LBPRGKRZSA-N	406.420	1.359	30	40	HDEB	
C=CCNC(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1	14013733	LMOXSVHEGQRLEM-UHFFFAOYSA-N	419.459	1.063	30	40	HDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	4388504	UFUJVDBLKWSXDI-FOQKNYKRSA-N	423.513	1.554	30	40	HDEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(OC)ccc2OC)n(C)c1=O	5252052	QGQDAFTYXZOWCF-ZDUSSCGKSA-N	411.462	1.888	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@H](O)COc2ccccc2F)CC1	23409547	YAABEDLUIBOIPL-KRWDZBQOSA-N	419.478	1.444	30	40	HDEB	
COc1ccc(CNC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)cc1	4987707	WEEBWWKPALSBAS-UHFFFAOYSA-N	402.457	1.979	30	40	HDEB	
COc1cccc(CN2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	5323298	OGQINTPIGCDVSF-YQTDRKPDSA-N	412.489	1.157	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1[N+](=O)[O-])c1ccco1	13548913	WLVYLPKMSSAUHQ-INIZCTEOSA-N	402.359	1.775	30	40	HDEB	
COCCn1cnc2c(N3C[C@@H]4CN(Cc5ccc(C#N)cc5)C[C@@H]4C3)ncnc21	1888918044	FAXWJWWBPIIGMO-KDURUIRLSA-N	403.490	1.913	30	40	HDEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)C1=O	4658933	KDAKAAFWKLSZDN-ZROIWOOFSA-N	410.338	1.991	30	40	HDEB	
CN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2cccnc2)no1	12530003	RXONLTYLFNPYCR-RDJZCZTQSA-N	410.459	1.727	30	40	HDEB	biogenic,in-vitro
C#CCNC(=O)COC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1	13159247	RMVULWFNPACTBI-UHFFFAOYSA-N	401.440	1.977	30	40	HDEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	15932893	DRVNAPOTRLFPSR-HNNXBMFYSA-N	417.462	1.998	30	40	HDEB	
CCOc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408761211	CLTFNWXIFLORNL-VCHYOVAHSA-N	424.460	1.928	30	40	HDEB	
COCCCn1c(SC/C(O)=N/c2ncn[nH]2)nc2cc3c(cc2c1=O)OCO3	33175277	MUAOZJIBYQZRMH-UHFFFAOYSA-N	418.435	1.660	30	40	HDEB	
C=CCn1c(SCc2cc(=O)n3ccccc3n2)nnc1[C@H]1CCS(=O)(=O)C1	24509091	GHMSIJSFAPLQEK-ZDUSSCGKSA-N	417.516	1.666	30	40	HDEB	
Cn1c(=O)c2cc(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)cnc2n(C)c1=O	12804706	IOPZONOSBMBMDA-UHFFFAOYSA-N	416.359	1.433	30	40	HDEB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1	19399842	XLTWANILCTXONW-IBGZPJMESA-N	406.467	1.584	30	40	HDEB	
COc1ccc(CCNC[C@@H](O)COc2ccc(NN=C(C)C)nn2)cc1OC	31561742	HLUGSJZJQJZYAE-MRXNPFEDSA-N	403.483	1.874	30	40	HDEB	in-man
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	102187490	LIWIXPOAWODAPT-KBPBESRZSA-N	403.822	1.869	30	40	HDEB	
NC(=S)N/N=C1\C[C@@H](n2nnn(-c3cccc(Cl)c3)c2=S)[C@@H]2CO[C@@H]1O2	101092283	CVYJFYQUCKADBU-MESZPNHGSA-N	411.900	1.327	30	40	HDEB	
NC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409363565	WONCKHKSAWMENJ-UHFFFAOYSA-N	417.765	1.410	30	40	HDEB	
N#Cc1cn(C2CC2)c(=O)n(Cc2cc3c(cc2Br)OCCO3)c1=O	29750360	QKEVLONOQXIIKD-UHFFFAOYSA-N	404.220	1.799	30	40	HDEB	
O=C1Oc2ccccc2C(=O)/C1=C/NCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	1547139482	RAOYZWGLXJTYRV-LCNDUVFQSA-N	419.437	1.069	30	40	HDEB	
N#Cc1nc2c(-c3nc4ccccc4c(=O)[nH]3)c(N)n(C[C@@H]3CCCO3)c2nc1C#N	1806018	WVJDQFDHKCWSGB-NSHDSACASA-N	412.413	1.839	30	40	HDEB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1C#N	7477038	UTQGZCKFGOYAHS-CQSZACIVSA-N	401.444	1.797	30	40	HDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311480	LXFLCLLTFCKKFB-DLUYNBLVSA-N	408.423	1.953	30	40	HDEB	
COc1ccccc1CN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@@H]21	9447817	ZSULWWHMVPAASQ-ITMAUEDPSA-N	410.517	1.471	30	40	HDEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	18032006	IGYYKKFDFAGRHP-LJQANCHMSA-N	404.463	1.711	30	40	HDEB	
C=CCn1c(N2CCN(Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952531	IFEMRMXVDGYSFD-UHFFFAOYSA-N	414.897	1.585	30	40	HDEB	
CCn1c(=C(C#N)C#N)s/c(=C\c2cc(Br)c(O)c(OC)c2)c1=O	97996330	RRVLNOQJPGMRMB-MLPAPPSSSA-N	406.261	1.433	30	40	HDEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118925206	UXZCDTDGPVVXFM-QPOWZDAFSA-N	420.502	1.323	30	40	HDEB	
CCOC(=O)C[N@+]12[C@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@@H]5O	252460646	HCECXNKBMVAQIW-SYFUBVHISA-N	413.538	1.632	30	40	HDEB	biogenic
COc1cccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5240667	PWFODRFQFCSELM-BKBLDBCESA-N	410.517	1.471	30	40	HDEB	
CC(C)Cc1nc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2	20647587	ATOAKWCAVFJOGO-UHFFFAOYSA-N	409.534	1.911	30	40	HDEB	
C=CCN1C(=O)[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(C)C(=O)[C@H]32)c2ccccc21	100157131	IINZGVRPGZAYQZ-QLBZUPSYSA-N	401.466	1.860	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2cccnc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102886116	GUDFBNINGRTIND-HVESIFNPSA-N	413.386	1.420	30	40	HDEB	
COC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@]12C(=O)Nc1ccc(Br)cc12	850191	ILGQMSUHUHAAML-QGZVFWFLSA-N	407.220	1.876	30	40	HDEB	
COc1ccc(OC)c(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1	13015447	MXYQILSVUUYZHZ-UHFFFAOYSA-N	403.460	1.826	30	40	HDEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3	18967990	WWAXULJQCXJCKU-UHFFFAOYSA-N	412.446	1.682	30	40	HDEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1	223242593	CWSXBPSUAAAQMV-UHFFFAOYSA-N	417.487	1.870	30	40	HDEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)s1	223376884	JPLGVWOBUQQFBX-UHFFFAOYSA-N	400.507	1.985	30	40	HDEB	
C=C(C)CN(CC)C(=O)[C@H](C)N1CCN([C@H](C)C(=O)N(CC)CC(=C)C)C[C@@H](O)C1	538782425	MLCMVXPSRWBSJX-WKCHPHFGSA-N	422.614	1.591	30	40	HDEB	
C[N+](C)(CCO)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CCO)cc2)cc1	1569538	QBLLHPHWLVNVTJ-UHFFFAOYSA-N	414.546	1.856	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](COCC(=O)O)O[C@H]3OC(C)(C)O[C@@H]32)cc1	5022910	IERCNWDNGAQFED-MIGQKNRLSA-N	402.421	1.047	30	40	HDEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(-n2cnnn2)cc1	12932543	YQIVKOFLRDZYML-UHFFFAOYSA-N	411.447	1.385	30	40	HDEB	
C=CCN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21	13646433	FBUXAVNQDAOKHL-PHIZWAGYSA-N	420.537	1.978	30	40	HDEB	
CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)sc2C1	24929357	LTLJSGXKSYVIKR-UHFFFAOYSA-N	405.505	1.575	30	40	HDEB	
N#C[C@@H]1CN(C(=O)c2c[nH]c3ccc(I)cc3c2=O)CCO1	89807299	VYGSAMPMTBVWHP-SNVBAGLBSA-N	409.183	1.497	30	40	HDEB	
COc1ccc(CN2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318369	MOCAGCLXZQXHKP-AUVQNDJMSA-N	412.489	1.157	30	40	HDEB	
CCn1cnc2c(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@@H]4C3)ncnc21	1888930554	GIABGDVHEPQVDP-HOTGVXAUSA-N	423.502	1.475	30	40	HDEB	
C=CCNC1=S=CC([C@]2(C)C[C@]3(C[C@H](COCCC(C)C)OC3=O)C(=O)O2)=N1	101833011	AMIFYYUDXBDLBX-UAOJZALGSA-N	408.520	1.910	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	5307496	YXXXZIUCEFYEBK-GHBQHLJCSA-N	402.881	1.806	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3O)n2Cc2ccccc2)n(C)c1=O	9057724	DVWPXTSVNYEWEQ-SSDVNMTOSA-N	420.429	1.339	30	40	HDEB	
C=CCNC(=O)CC[C@@H]1N=C(O)N(CC2(c3ccc(OC)cc3)CCOCC2)C1=O	13654053	SZAFTRRKRIDQAS-SFHVURJKSA-N	415.490	1.951	30	40	HDEB	
CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC#N)nc12	23126216	WHRHDAWPFGVDEW-UHFFFAOYSA-N	408.462	1.807	30	40	HDEB	
Cc1ccc(S(=O)(=O)N/N=C2/C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1	30738233	UDLXWFKNLSZKMY-LNVKXUELSA-N	410.543	1.828	30	40	HDEB	
C=CCNC(=O)CC[C@H]1N=C(O)N(CC2(c3ccc(OC)cc3)CCOCC2)C1=O	36595012	SZAFTRRKRIDQAS-GOSISDBHSA-N	415.490	1.951	30	40	HDEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1	8883366	MYBJFUXHCMAHGG-UHFFFAOYSA-N	424.413	1.273	30	40	HDEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H]2c3ccccc3[C@@H]1C(C#N)(C#N)C2(C#N)C#N	68603967	HGJRFQWNUYRVCA-BMFZPTHFSA-N	402.366	1.722	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)[C@H]1CCCO1	105349837	HYTFZAUPYQAMQU-ZJEMCRNISA-N	412.508	1.644	30	40	HDEB	
Cc1ccnc(OC[C@@H]2CCS(=O)(=O)C23CN(C(=O)c2cccc(C#N)c2)C3)n1	306139612	TVTHKMWAKJRZOG-KRWDZBQOSA-N	412.471	1.365	30	40	HDEB	
Cc1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1CCCC2	20592245	UUCKWBWRYGXUNI-UHFFFAOYSA-N	407.474	1.699	30	40	HDEB	
N#Cc1cc2c(nc1N1CCN(c3ccnc(N4CCOCC4)n3)CC1)CCCC2	1888881829	DUDCNQIXGRFFAO-UHFFFAOYSA-N	405.506	1.785	30	40	HDEB	
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1	2368050	CZCUTNSNXOAOPS-XCVCLJGOSA-N	421.479	1.314	30	40	HDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccccc3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213	3624650	KELKDMZGUBJROI-JTHBVZDNSA-N	407.422	1.374	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	101309504	ZTSBKYPYOTZJOB-APPTVTTBSA-N	404.416	1.431	30	40	HDEB	
O=C1NC(=O)C(=NNc2c(Br)cc(Cl)cc2Br)C(=O)N1	1094076	BEIHXLQUOSAGKX-UHFFFAOYSA-N	424.436	1.999	30	40	HDEB	
COc1ccc(CCNC(=O)CO/N=C(/N)CC(=O)Nc2ccccc2OC)cc1	6046896	CCOVCQHVFYVKAU-UHFFFAOYSA-N	414.462	1.680	30	40	HDEB	
CCc1nnc(S)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	6684844	USVMDZXAWBVADB-YBFXNURJSA-N	405.480	1.258	30	40	HDEB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(N=C(C)C)[C@H]1CCS(=O)(=O)C1	575426348	RRSGJLUQDVOSFA-AWEZNQCLSA-N	417.509	1.227	30	40	HDEB	
Cc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	5204080	JZZVYCZPXDJGGC-BFESSNOMSA-N	400.453	1.600	30	40	HDEB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1cccc(C#N)c1	12866850	NVWLEDUGUWHQPE-UHFFFAOYSA-N	414.487	1.755	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	13735977	SSWXWIJCWIRGBN-LJQANCHMSA-N	410.474	1.937	30	40	HDEB	
CN(C)C(=O)c1cccc(NC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)c1	21660058	YLKKMNRRUHWEPF-UHFFFAOYSA-N	400.460	1.665	30	40	HDEB	
C=CCN1C(=O)/C(=C/c2c(N(C)CCO)nc3ccccn3c2=O)SC1=S	12923171	HOOXBHDGFMWNEG-QBFSEMIESA-N	402.501	1.510	30	40	HDEB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1cccc(C#N)c1	222793898	GELNFTDOOCWQIO-UHFFFAOYSA-N	415.471	1.905	30	40	HDEB	
CCOc1ccc(S(=O)(=O)N2CCN(/C(S)=N\C[C@H]3CCCO3)CC2)cc1	6334838	GCRJJAZVJNLTPD-MRXNPFEDSA-N	413.565	1.856	30	40	HDEB	
COCCn1cnc2c(N3C[C@H]4CN(C(=O)c5cccc(C#N)c5)C[C@@H]4C3)ncnc21	1888922106	BLCKPWYCZHFRSQ-ROUUACIJSA-N	417.473	1.553	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	6658546	MOCAGCLXZQXHKP-IKZORZIJSA-N	412.489	1.157	30	40	HDEB	
CCn1c(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc2c(C)nn(C)c2c1=O	28556790	UYSDUUXDJUDNMW-UHFFFAOYSA-N	405.462	1.292	30	40	HDEB	
N#C[C@H](c1ccc(Br)cc1)N1CCN(C(=O)[C@H]2CCNC(=O)C2)CC1	95453424	PBNZVJZVGOICED-GOEBONIOSA-N	405.296	1.684	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(OCc4ccccc4)cc3)n2C)n(C)c1=O	4812946	VRBSZZUPQMKVNN-YDZHTSKRSA-N	418.457	1.996	30	40	HDEB	
N#Cc1nc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)oc1N1CCOCC1	5151435	IQHXSPOPTGJIMU-JYVXZMADSA-N	406.489	1.763	30	40	HDEB	
O=C1COc2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc2N1	12755097	SJXCAWZMUKVEDS-UHFFFAOYSA-N	414.443	1.740	30	40	HDEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H](C)C[C@H](C)O)nnc12	72293621	AACKHQZVALMJLU-KGLIPLIRSA-N	415.519	1.846	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101304017	BGFZWJUQGDMKOI-TXXBVZAJSA-N	416.908	1.802	30	40	HDEB	
N#Cc1ccc(CN2CCN(C(=O)Cn3cnc4ccc(F)cc4c3=O)CC2)cc1	23108156	IDESVOPQDSADFY-UHFFFAOYSA-N	405.433	1.752	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=NO[C@@H](c4ccccc4)C3)CC2)cc1	40156187	OJFUZECKSHUNBL-HXUWFJFHSA-N	424.482	1.909	30	40	HDEB	
COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(OC)c(OC)c3)NC2)cc1	40387019	MGTBOFIWBQARIS-UHFFFAOYSA-N	420.491	1.367	30	40	HDEB	
CC(=O)Nc1cc(C)c(S(=O)(=O)N2CCOC[C@@H]2C#N)cc1Br	95460025	CHMBFKOUSFSPIA-NSHDSACASA-N	402.270	1.629	30	40	HDEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc(OC)c1O	4487888	KRZCZXMTWADUDL-CQSZACIVSA-N	413.430	1.987	30	40	HDEB	
CC1(C)OC[C@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccccc2)O1	4758382	NSRFNWDSWTXTBA-CWVYHPPDSA-N	400.449	1.788	30	40	HDEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)CC1	95955880	FHZSKJBAFOBECY-IBGZPJMESA-N	424.542	1.919	30	40	HDEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1	224271210	DXQYINKQVHETFS-UHFFFAOYSA-N	409.493	1.849	30	40	HDEB	
N#Cc1c(NC(=O)CN2CCN(C=O)CC2)sc2c1CCN(Cc1ccccc1)C2	22469104	MSTUHDMUNIPZRC-UHFFFAOYSA-N	423.542	1.891	30	40	HDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccn1)c1cccc([N+](=O)[O-])c1	6188453	MKBSYENCPVOBRZ-KRWDZBQOSA-N	413.386	1.577	30	40	HDEB	
CC(=O)C1=C(O)[C@@H](N)[C@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@@]2(O)C1=O	35999699	IRCLZBUBOWPFCH-KGFDFFDMSA-N	411.410	1.265	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	245230702	XANIKYZLQSODCB-LBABBOAHSA-N	413.518	1.441	30	40	HDEB	
NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1cc(C(=O)O)cc(C(=O)O)c1	7996532	AFNJFCVVOGHSJE-UHFFFAOYSA-N	406.354	1.036	30	40	HDEB	
Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(=O)c(C#N)c1C	14248774	UAFRCGQTFMBBAR-UHFFFAOYSA-N	417.351	1.970	30	40	HDEB	
C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1[C@H]1CCS(=O)(=O)C1	25207036	ISMILIACJOUPGI-LBPRGKRZSA-N	418.500	1.712	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3O)n2Cc2ccccc2)n(C)c1=O	4815628	KBQZYWAIAVYWDT-WSDLNYQXSA-N	404.430	1.634	30	40	HDEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	12618576	LIWIXPOAWODAPT-ZIAGYGMSSA-N	403.822	1.869	30	40	HDEB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C#N)[C@@H]1c1ccccc1	1057476	YSKCBOLOLWEQPF-FSEPTYSPSA-N	415.474	1.511	30	40	HDEB	
CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)OCc1ccccc1C#N	10799403	PRSGKHVPBUAZOK-SFHVURJKSA-N	400.456	1.835	30	40	HDEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CCO)CC3)c(=O)oc2c1	13629296	PSHMZTYXXZCAED-UHFFFAOYSA-N	400.475	1.735	30	40	HDEB	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)(F)F)cc2)C1=O	58246267	GVNYBTMONWQUGD-MRXNPFEDSA-N	414.340	1.364	30	40	HDEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	101317279	NPYNBYHBAPTNEN-QIDLRVTFSA-N	418.880	1.043	30	40	HDEB	
O=C1NC(=O)c2cc(S(=O)(=O)ON3C(=O)c4cccc5cccc(c45)C3=O)ccc21	226860140	OFWRPLHLXOLFPP-UHFFFAOYSA-N	422.374	1.640	30	40	HDEB	
N#Cc1ccc(N2C[C@@H]3CN(S(=O)(=O)c4ccc5c(c4)OCCO5)C[C@H]3C2)nc1	1888906734	FCIQSRUEXLCEJZ-HZPDHXFCSA-N	412.471	1.481	30	40	HDEB	
C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1c[nH]c2ccccc12	59417921	AHMFZYOEITUPAV-CVKSISIWSA-N	422.493	1.862	30	40	HDEB	
C=CCNC(=O)CN1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1	29971704	GCRMFGSMDLXJIB-UHFFFAOYSA-N	417.344	1.946	30	40	HDEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)N4CCOCC4)cs3)n2)C1	585292825	AVRHLCJQABAMFH-CQSZACIVSA-N	413.507	1.852	30	40	HDEB	
N#CCCN(C(=O)COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc(F)cc1	12920158	YBMYTFXQULCJDZ-IAGOWNOFSA-N	413.405	1.567	30	40	HDEB	
Cc1ccc(/N=C2\SCC(=O)N2NC(=O)CN2C(=O)c3ccccc3C2=O)cc1	100138456	KPXXNENZWUPRQO-MRCUWXFGSA-N	408.439	1.885	30	40	HDEB	
C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	5850138	XYHLPNMTNMGCEE-AWEZNQCLSA-N	421.544	1.710	30	40	HDEB	
N#Cc1cccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1	11253319	FCIWQVPCWKHOFQ-UHFFFAOYSA-N	424.526	1.992	30	40	HDEB	
C#CCn1/c(=N/C(=O)c2cn(C)nc2OC)sc2cc(S(C)(=O)=O)ccc21	100875961	HAKCXDCJNHHVRL-ZCXUNETKSA-N	404.473	1.223	30	40	HDEB	
COc1ccc(OC)c([C@@H]2/C(=C(\C)O)C(=O)C(=O)N2CCCN2CCOCC2)c1	101152678	AWOWYDOPKVMSQJ-GDLUXTLDSA-N	404.463	1.711	30	40	HDEB	
C=CCN1CC[C@H](N2CCCC3(CCCN([C@H]4CCN(CC=C)C4=O)C3)C2)C1=O	573647302	DFHROCFMEKOQFJ-ZXTYOHMPSA-N	400.567	1.738	30	40	HDEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(OC)c(OC)c2)n1	2733109	SDGAXOCCMDFYLE-DJKKODMXSA-N	402.436	1.910	30	40	HDEB	
CC(=O)/N=C1\N(/C=C2\C(=O)Oc3ccccc3C2=O)C(=O)/C(=C/c2ccco2)N1C	104302298	LNTKHUDHTPXILC-TWAKBGAUSA-N	405.366	1.983	30	40	HDEB	
COc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408755188	MUTIBWHZXAZKAA-RQZCQDPDSA-N	410.433	1.538	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3cn4ccsc4n3)CC2)cc1	8133163	OVZJHYULHDGVTC-UHFFFAOYSA-N	415.500	1.343	30	40	HDEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3\C(=O)Nc4ccccc43)NC2=O)cc1	8741882	SGRCJBYYKKNWPS-HNNXBMFYSA-N	423.454	1.968	30	40	HDEB	
CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1	32859558	DCCRJOQRLIZBQU-QFIPXVFZSA-N	419.441	1.666	30	40	HDEB	
COC(=O)CN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)N(C)C1=S	409202444	QSLXMZHWZDTBGV-WQLSENKSSA-N	424.276	1.924	30	40	HDEB	
COc1ccccc1CN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@H]21	9447799	ZSULWWHMVPAASQ-LUYPJYQRSA-N	410.517	1.471	30	40	HDEB	
N#CC1(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)CCCC1	11346424	XZXSMFYFOPZCEO-BJMVGYQFSA-N	401.385	1.839	30	40	HDEB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C#N)cc1	11906434	CYVIOJLRUWUCMC-UHFFFAOYSA-N	421.456	1.434	30	40	HDEB	
COc1ccc(-n2c(=C(C#N)C#N)s/c(=C\c3ccc(NC(C)=O)cc3)c2=O)cc1	2646907	LLOBMWIZSRVONR-JAIQZWGSSA-N	416.462	1.893	30	40	HDEB	
C=CCNC(=O)NC(=O)CN1CCN([C@@H](C)c2nc(Cc3ccccc3)no2)CC1	26628815	WVYDWIWCHUFJAI-INIZCTEOSA-N	412.494	1.351	30	40	HDEB	
C=CCn1c(SC[C@H](O)COc2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	32751176	HAHQLIKBTIMDJT-HUUCEWRRSA-N	409.533	1.898	30	40	HDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccn3)n2Cc2ccccc2Cl)n(C)c1=O	96306385	GDVGWZDACDMJDZ-FOKLQQMPSA-N	423.864	1.976	30	40	HDEB	
C#CCn1/c(=N/C(=O)c2ccccc2OC)sc2cc(S(N)(=O)=O)ccc21	100875726	PZQUMNUMDAUYJX-ZZEZOPTASA-N	401.469	1.733	30	40	HDEB	
Cc1cccc(C)c1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101309907	ZIASNKKGHPSWPV-ZOOJYTAQSA-N	412.489	1.006	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)[C@H]1CCCO1	105351026	ATHUUOXJPZQFNT-WXRBZQCMSA-N	402.444	1.745	30	40	HDEB	
CC(=O)c1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	5486213	JSHANEVQVKNTMY-YQTDRKPDSA-N	410.473	1.355	30	40	HDEB	
C[C@H]1C[C@@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	7443938	WYQRJPIPSGORJS-CALCHBBNSA-N	404.536	1.369	30	40	HDEB	
CC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	8667111	GHVZYTMGMOTXHE-MRXNPFEDSA-N	417.399	1.731	30	40	HDEB	
COCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(S(N)(=O)=O)ccc21	100872916	ZLWXPCWCWQRCAG-UZYVYHOESA-N	416.484	1.609	30	40	HDEB	
COc1cccc(CN2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	105348273	PWFODRFQFCSELM-IZYPFPKKSA-N	410.517	1.471	30	40	HDEB	
C=CCSc1nnc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)s1	9120486	AZLJBHXEGOHEEA-UHFFFAOYSA-N	405.417	1.959	30	40	HDEB	
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(N)=O)CC3)nc(-c3ccco3)c2CO1	20650333	IZWNDXKXCAQDMH-UHFFFAOYSA-N	409.446	1.198	30	40	HDEB	
Cc1ccc(-n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)s/c2=C(/C#N)C(N)=O)cc1	3312849	YFLSDXBXRZQKBG-OQCQOBCLSA-N	406.423	1.104	30	40	HDEB	
C=CCn1c(=O)/c(=C/c2ccncc2)s/c1=C(/C#N)c1nnc2n1CCCCC2	33709511	NEOCIRSLVAOLMW-VPOWYEQASA-N	404.499	1.360	30	40	HDEB	
O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1O)c1ccc(-n2ccnc2)c(C#Cc2ccccc2)c1	72342945	OMPPLZRSNUIYMH-CTNGQTDRSA-N	421.478	1.160	30	40	HDEB	
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1	3281872	IWLDTIPBAWHYLH-UHFFFAOYSA-N	401.444	1.698	30	40	HDEB	
CCn1c(=O)n(CC)c2cc(NC(=O)Cn3c(C)cc(COC)c(C#N)c3=O)ccc21	8391691	DRNBZLFMLFAFME-UHFFFAOYSA-N	423.473	1.970	30	40	HDEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CN(C)C)c1ccccc12	54670896	FGJJGDNWUQZKPA-JOCHJYFZSA-N	411.458	1.561	30	40	HDEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2ccc(F)c(F)c2)N1	71281928	HDRRPQTUYQSJAU-GTQIFZCBSA-N	401.373	1.780	30	40	HDEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccccn2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102559013	XRXOCKPTTVOCLB-HVESIFNPSA-N	413.386	1.420	30	40	HDEB	
N#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)CC1	206607590	MXTRIYUMXKDODI-UHFFFAOYSA-N	408.418	1.048	30	40	HDEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCNCCO)cc1	22145203	HOPMBEQISUMHQC-LJQANCHMSA-N	414.433	1.995	30	40	HDEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cc(C)on2)nnc1[C@H]1CCS(=O)(=O)C1	23175159	GQQHBRONAMDWPN-RYUDHWBXSA-N	411.509	1.782	30	40	HDEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	102563009	WMIJSAGZOZZEFK-KPCOEVGBSA-N	404.375	1.565	30	40	HDEB	
C#CCOC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	22805083	DLNFAJHHGORMDU-IBGZPJMESA-N	421.497	1.064	30	40	HDEB	
C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)/N=C2/NCCS2)n1C	4736562	RMPSYDTWYZIGIZ-LLVKDONJSA-N	404.521	1.617	30	40	HDEB	
Cc1nn(CC(=O)Nc2cccc(I)c2)c(=O)c(C#N)c1C	7442029	YLIUMTSTCHOJAF-UHFFFAOYSA-N	408.199	1.975	30	40	HDEB	
CCOC(=O)c1sc(N)c(C#N)c1Cn1nnn(-c2ccccc2Cl)c1=O	31790861	FRBCDJVEGDBLJV-UHFFFAOYSA-N	404.839	1.823	30	40	HDEB	
NC1=NN(c2ccccc2)C(=O)/C1=C\NC(=S)N/N=C1\C(=O)Nc2ccccc21	102306972	ACHKVNZYBMSRRZ-RAXLEYEMSA-N	405.443	1.010	30	40	HDEB	
N#Cc1cc2c(nc1N1C[C@@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@H]3C1)CCOC2	1888888431	ALBXPYLUZWUIKP-WOJBJXKFSA-N	424.526	1.924	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1	16046344	OKCFPEHZHHCLMT-UHFFFAOYSA-N	422.466	1.546	30	40	HDEB	
C=CCNC(=O)COc1coc(CN2CCN(c3ccccc3OC)CC2)cc1=O	56949943	MRLUWDJZEOFECG-UHFFFAOYSA-N	413.474	1.652	30	40	HDEB	
C[C@]12C[C@H](C3=CC(=O)OC3)C[C@]1(O)C[C@@H]1CC[C@]3(O)C[C@H](O)CC[C@@]3(C=O)[C@H]1C2	101246058	IQNBKMSBJXGCDH-SUITYKJNSA-N	404.503	1.898	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9124724	DOEPLKHAOBWGLS-LKXWOGMASA-N	410.473	1.355	30	40	HDEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	408590826	QQFQPNBPBYEXRM-ZQFKZEMUSA-N	410.430	1.963	30	40	HDEB	
CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)NC)n(-c2ccccc2)c1=O	2411742	FEXUGZYNRXPNLR-FXHHBWITSA-N	405.479	1.547	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)[C@@H]1CCCO1	5204427	HZMYNJNOVVCOKQ-CDBWGRBASA-N	410.473	1.196	30	40	HDEB	
O=C(NCc1ccccn1)c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1	6738974	DQQXNQFSNCBGJB-JKSUJKDBSA-N	402.501	1.501	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	9581088	MPKGIKMGKTVAEM-NVYDRDRZSA-N	424.422	1.833	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cn2)c1	12990577	ICLPGQTYWHIXAO-GFCCVEGCSA-N	421.862	1.831	30	40	HDEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1CCN([C@@H](C(N)=O)c2ccccc2)CC1	25056981	RTMTVBKEHBYMMK-HXUWFJFHSA-N	411.893	1.994	30	40	HDEB	
CCOC(=O)c1sc(NC(=O)Cc2c(C)nc3c(C#N)cnn3c2O)nc1C	40140713	GGRDCOPTRXAVIR-UHFFFAOYSA-N	400.420	1.738	30	40	HDEB	
O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCOCC2)C(=O)c2ccccc21	100891903	CAMFMVUGBOSMDX-UHFFFAOYSA-N	404.469	1.649	30	40	HDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@H](c3cccc(Cl)c3)NC(=O)N2)CC1	67285595	KJVQDCXUFPCPEK-SFHVURJKSA-N	404.898	1.925	30	40	HDEB	
N#C[C@H]1CN(C(=O)c2c[nH]c3ccc(I)cc3c2=O)CCO1	89807301	VYGSAMPMTBVWHP-JTQLQIEISA-N	409.183	1.497	30	40	HDEB	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	100059617	XYPJAWWDSQFSQA-RTZOPMFNSA-N	420.458	1.525	30	40	HDEB	biogenic,in-vitro
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@]12C(=O)N(C(C)=O)c1ccccc12	10339246	FITXKDFAFATMKQ-XFNZEKPQSA-N	410.426	1.834	30	40	HDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1	13736570	AHGZQQMXJZJTOC-QGZVFWFLSA-N	416.503	1.999	30	40	HDEB	
CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@H](C)[C@H]1O[C@]2(C)O[C@@H](C(=O)[C@H]3O[C@]32C)[C@H]1C	104082682	URGUBECARCAPRI-QWFRYSERSA-N	417.458	1.513	30	40	HDEB	
C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(Cc2cccnc2)c1=N	100627582	SOGSNKONSUOURV-UHFFFAOYSA-N	400.442	1.796	30	40	HDEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2C#N)N1	71284977	YLZVXBJAWVCQCT-BRUSPLQXSA-N	408.393	1.513	30	40	HDEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)[C@H]1CCCO1	105350527	AGQLBYKLDDMWLY-YQAOZJRRSA-N	424.500	1.191	30	40	HDEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@H]1C=C[C@H]2CC1	408590820	QQFQPNBPBYEXRM-FVUYYEIMSA-N	410.430	1.963	30	40	HDEB	
C#CCOc1ccc(Br)cc1/C=C1\NC(=S)N(CC(=O)OC)C1=O	409214000	WIIQHXWLYQPWLD-WQLSENKSSA-N	409.261	1.692	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2cn3ccsc3n2)CC1	8424979	GPYYNDIRIOVLCA-UHFFFAOYSA-N	415.500	1.343	30	40	HDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	17027676	LXFLCLLTFCKKFB-MLXUZTMQSA-N	408.423	1.953	30	40	HDEB	
C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1[C@@H]1CCS(=O)(=O)C1	24509075	XNISIBSDWLMLNC-GFCCVEGCSA-N	418.504	1.221	30	40	HDEB	
CC(=O)O/N=C(\c1nonc1N)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1	59459366	UKQLTMRSILDNSH-HMMYKYKNSA-N	409.790	1.260	30	40	HDEB	
COC(=O)c1ccsc1N1CC[C@H](N(C)CCCc2n[nH]c(N)c2C#N)C1=O	89346079	BTMSYGKFPHNWEQ-AWEZNQCLSA-N	402.480	1.382	30	40	HDEB	
N#CCSc1cccc(C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)c1	95998889	SOGWDEZUMNSSLV-KRWDZBQOSA-N	409.533	1.569	30	40	HDEB	
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)NCC(=O)O)ccc3C2=O)c1	4086245	UWBGXDUGGGIKDY-LSCVHKIXSA-N	413.382	1.900	30	40	HDEB	biogenic
CC(C)Cc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c(C#N)c2c1CCC2	6758986	APFGWINQLKABMK-UHFFFAOYSA-N	411.550	1.621	30	40	HDEB	
CN(C)CCNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N	12421127	FPNCUFBXGSVETC-UHFFFAOYSA-N	405.480	1.208	30	40	HDEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCCCO)CC2)c(C#N)c2c1CCCC2	20650632	LBGMOAPHOOXCBS-UHFFFAOYSA-N	413.522	1.103	30	40	HDEB	
N#C[C@H](C(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)c1nc2ccccc2[nH]1	35855319	PEBKMHYZJMZOFI-QGZVFWFLSA-N	423.498	1.746	30	40	HDEB	
C=C(C)CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	57585456	NBAMAACYNSMCAK-UHFFFAOYSA-N	410.496	1.314	30	40	HDEB	
NC(=O)c1ccccc1OCC#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	90610532	YBQCEZMJLUDWIQ-OAHLLOKOSA-N	409.417	1.476	30	40	HDEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1OC)CC(=O)N2	4944361	OQCJETSWTXVXBW-LLVKDONJSA-N	401.444	1.995	30	40	HDEB	
CC(=O)c1cccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9240752	ZKZHDSBLWYBIHH-PSEQUABUSA-N	424.500	1.746	30	40	HDEB	
C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1	13016094	WNGDTNYYNUBNDH-OLZOCXBDSA-N	419.434	1.935	30	40	HDEB	
Cc1ccc(S(=O)(=O)NCCC(=O)OCCNc2ncccc2C#N)cc1C	79110449	DWBHJVTZRROUPU-UHFFFAOYSA-N	402.476	1.894	30	40	HDEB	
COC(=O)[C@@]1(CC(=O)c2ccc(Cl)c(Cl)c2)NC(=S)NC(=O)[C@@H]1C#N	6384930	WTCNSXUWOLCIEI-AYVTZFPOSA-N	400.243	1.622	30	40	HDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)c1	12916691	CNCDBWJPUPKJAV-OAHLLOKOSA-N	409.471	1.670	30	40	HDEB	
COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(F)cc3)NC2)cc1OC	30874972	HGSUQYDJCMJLPO-UHFFFAOYSA-N	408.455	1.498	30	40	HDEB	
CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)/N=C1/NCCS1	4736567	ZOLVICWTDRDZIC-UHFFFAOYSA-N	404.521	1.790	30	40	HDEB	
Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)/N=C2/NCCS2)n1C	4736569	PUKVKOHASIXDQD-UHFFFAOYSA-N	404.521	1.616	30	40	HDEB	
COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	100937520	PRWSMYRCUIFQAY-AUVQNDJMSA-N	412.489	1.552	30	40	HDEB	
CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1[N+](=O)[O-]	9630666	CGZQWDHAZVSHJR-UHFFFAOYSA-N	409.401	1.727	30	40	HDEB	
C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1	56945978	GNJSZBSZDDPDGC-IBGZPJMESA-N	412.490	1.570	30	40	HDEB	
CC(C)N1C(=O)CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2OCC#N)C1=O	12391280	JFWFZSSWIMLMLI-UHFFFAOYSA-N	420.491	1.941	30	40	HDEB	
CCOc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(N)=O	409217246	OIBKBHQHEUHOEP-AUEPDCJTSA-N	418.429	1.161	30	40	HDEB	
COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409408355	PWWREFWEJBHPCH-AFGWGNBWSA-N	411.458	1.834	30	40	HDEB	
C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)/N=C2/NCCS2)n1C	4736561	RMPSYDTWYZIGIZ-NSHDSACASA-N	404.521	1.617	30	40	HDEB	
NS(=O)(=O)c1ccc(N/N=C2/C(O)=Nc3ccc([N+](=O)[O-])cc32)c([N+](=O)[O-])c1	15906402	ZGEWCAPJPPNXOP-UHFFFAOYSA-N	406.336	1.568	30	40	HDEB	
C=CC[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC	5713921	KMTAWRUJHTUACP-OLZOCXBDSA-N	400.472	1.845	30	40	HDEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCc1ccc(S(N)(=O)=O)cc1	12999809	QHPKWVHRLAAHJU-AWEZNQCLSA-N	411.443	1.669	30	40	HDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cc(=O)oc3cc4c(cc23)CCC4)c1=O	25521787	RIIRTXSKDRVXTF-UHFFFAOYSA-N	407.426	1.187	30	40	HDEB	
Cc1cc(C)n2cc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc2n1	25571953	RJAPYHBULZMQMD-UHFFFAOYSA-N	410.503	1.724	30	40	HDEB	
COCc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccccc1	40391234	VWMBOWMYUZCZBJ-CQSZACIVSA-N	411.443	1.808	30	40	HDEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C(=O)O)cc1)C1=C(CC(C)(C)CC1=O)N2	4291651	YKYDJLAXCCLYGD-OAHLLOKOSA-N	409.442	1.983	30	40	HDEB	
CSc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	4478022	RQMIKKMUSBFJTQ-XSFVSMFZSA-N	415.523	1.713	30	40	HDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	4895668	IMPKGEDPKCNLJL-JPDULQBJSA-N	415.534	1.687	30	40	HDEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)[C@@H]1CCCO1	5204420	HZMYNJNOVVCOKQ-QSPWVYTBSA-N	410.473	1.196	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1	9223824	GLSLNQLRTNGEHR-UHFFFAOYSA-N	422.470	1.286	30	40	HDEB	
CN(CCC#N)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1	9418794	IZZGRUIXIGGFHV-MRXNPFEDSA-N	418.519	1.586	30	40	HDEB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCC#N	59139598	CNTOHBOQAXYJSS-UHFFFAOYSA-N	424.276	1.959	30	40	HDEB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3noc(C)c3C#N)CC2)c1	95467402	JJZPNRMXOMHGIB-UHFFFAOYSA-N	402.476	1.547	30	40	HDEB	
CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N(C)C1(C#N)CCCCC1)C2=O	10056126	CYBKHRHVWAHKFO-UHFFFAOYSA-N	418.494	1.715	30	40	HDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)CC4(CCCC4)C3=O)CC2)cc1	23701820	UYAGAEFGUIFXSC-UHFFFAOYSA-N	416.503	1.141	30	40	HDEB	
Cc1cc(C)n(CC(=O)NCC(=O)Nc2ccccc2Br)c(=O)c1C#N	13012808	VLDQIDLSFCPTAZ-UHFFFAOYSA-N	417.263	1.854	30	40	HDEB	
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@]12C#N	19933199	QDYKSIOHXQHAOR-QXAKKESOSA-N	400.435	1.927	30	40	HDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245229921	IMPKGEDPKCNLJL-PAENHLASSA-N	415.534	1.687	30	40	HDEB	
N#CC1(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CCCCC1	7982823	JHNHSALNIKVKLA-UHFFFAOYSA-N	416.434	1.931	30	40	HDEB	
N#CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	9580133	ZEJOZMGFQYMJCG-PDXPXHEVSA-N	414.306	1.964	30	40	HDEB	
NS(=O)(=O)c1ccc(CC/N=C(\O)CN2CCN(c3ccccc3F)CC2)cc1	57352195	FWOCPVFZKFABPI-UHFFFAOYSA-N	420.510	1.794	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@@H]2CC[C@H]1C2	101309670	VJPUOYOSJIJZRZ-IZPDDKOTSA-N	400.522	1.527	30	40	HDEB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1C#N	12766459	YWSQYCIGCXYFMQ-ZDUSSCGKSA-N	419.434	1.936	30	40	HDEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccncc2)cc1)N1CCOCC1	3253393	QNAXKOLJDDGPOP-CPNJWEJPSA-N	405.505	1.423	30	40	HDEB	
C#CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1	4815681	DBQQAUSADGRRCI-UHFFFAOYSA-N	403.236	1.257	30	40	HDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	5397305	BGFZWJUQGDMKOI-VHLXVWNNSA-N	416.908	1.802	30	40	HDEB	
C=CCn1nnnc1NCc1cc(Br)c(OCC(N)=O)c(OCC)c1	7601879	QELSAXWZVMIYMD-UHFFFAOYSA-N	411.260	1.497	30	40	HDEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NC(=O)Cc3ccccc3)cc2C1=O	7978981	FUXDPFQSALCONQ-UHFFFAOYSA-N	406.394	1.511	30	40	HDEB	
CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	10452766	DJLZZVRAMPCLQQ-UHFFFAOYSA-N	402.501	1.822	30	40	HDEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(-n2cncn2)cc1	35310619	LSLHSSYUCQDDFQ-UHFFFAOYSA-N	410.459	1.990	30	40	HDEB	
N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)[C@@H]2CCNC(=O)C2)CC1	95453423	PBNZVJZVGOICED-ZBFHGGJFSA-N	405.296	1.684	30	40	HDEB	
Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1C	8036644	DJURZWMMGMRFMS-LJQANCHMSA-N	409.508	1.570	30	40	HDEB	
CN(c1ccccc1)c1nc(/C(N)=N\OC(=O)c2ccco2)nc(N2CCOCC2)n1	12416454	UGBPAXTWCGTMDJ-UHFFFAOYSA-N	423.433	1.546	30	40	HDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	9581089	MPKGIKMGKTVAEM-XRNNBIEOSA-N	424.422	1.833	30	40	HDEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@@]12C(=O)N(C(C)=O)c1ccccc12	10339247	FITXKDFAFATMKQ-RKFFSXRUSA-N	410.426	1.834	30	40	HDEB	
N#Cc1c2n(c(=O)n(CC(=O)Nc3cc4c(cc3Cl)OCCCO4)c1=O)CCC2	10559636	WASHLMOHMZSIOL-UHFFFAOYSA-N	416.821	1.281	30	40	HDEB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(C#N)cc1	4286639	RFFNPGVXVKHSRQ-SJCJKPOMSA-N	408.863	1.983	30	40	HDEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)[C@@H]1CCCO1	5204429	HZMYNJNOVVCOKQ-LEGQFMPHSA-N	410.473	1.196	30	40	HDEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NCCC)nnc12	5277543	USXGWKZOESLIBV-UHFFFAOYSA-N	400.464	1.558	30	40	HDEB	
C#CCN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c2ccccc21	100162504	KYKKMVPIPARHBG-HRMOJPLVSA-N	415.449	1.668	30	40	HDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	100937614	ISHJBMAYGMMJFR-UOCPZWJTSA-N	420.871	1.945	30	40	HDEB	
C/N=C(\NC)S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O	4523780	FOFJNAKKMSFVBN-JTQLQIEISA-N	403.245	1.862	30	40	HDEB	
N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1	12030860	UBOYBTNCCKEBFC-KRWDZBQOSA-N	404.469	1.771	30	40	HDEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)c(OC)c1	18091220	SGDGTFZNGVVNGZ-WBRHDNQISA-N	408.524	1.528	30	40	HDEB	
C=CCNC(=O)NC(=O)CN1CCN([C@H](C)c2nc(Cc3ccccc3)no2)CC1	26628810	WVYDWIWCHUFJAI-MRXNPFEDSA-N	412.494	1.351	30	40	HDEB	
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCC3)cc2OCC#N)C1=O	12391519	BOJYXOOQCBUULH-UHFFFAOYSA-N	404.448	1.328	30	40	HDEB	
C=CCNC(=S)N1CCN(c2nc3cc4c(cc3c(=O)n2CC)OCCO4)CC1	28558564	BPHMXRRDSRHBKP-UHFFFAOYSA-N	415.519	1.370	30	40	HDEB	
C=CCOc1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1OC	41077739	RWQKOKLHTKQHSG-GXGXXEIJSA-N	420.472	1.881	30	40	HDEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101307791	JHNDVJPXASKRQW-OXLCNLPBSA-N	414.306	1.964	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	6658801	KSSVIMBTFJSSEH-IGSOFXLDSA-N	409.489	1.214	30	40	HDEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O	9384997	RSGJDGCYCMORSW-WVFSVQOHSA-N	420.510	1.721	30	40	HDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1	12926820	QWPBTQZJWDSDTQ-GOSISDBHSA-N	411.483	1.642	30	40	HDEB	
COc1ccccc1CN1/C(=N/C(=O)[C@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21	105348041	ZSULWWHMVPAASQ-FSOMUVFOSA-N	410.517	1.471	30	40	HDEB	
COCCn1cnc2c(N3C[C@H]4CN(C(=O)c5ccc(C#N)cc5)C[C@H]4C3)ncnc21	1888922111	HTEWHINMPUXZON-HDICACEKSA-N	417.473	1.553	30	40	HDEB	
Cc1ccc(/N=C(\O)[C@H](C)N2CCN(C)CC2)cc1S(=O)(=O)N1CCOCC1	33040174	JIQITLAEFHNLCZ-INIZCTEOSA-N	410.540	1.240	30	40	HDEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	35824107	WMIJSAGZOZZEFK-KPWYMIHSSA-N	404.375	1.565	30	40	HDEB	
CC(C)CN(C(=O)CN1C(=O)CS/C1=C\C(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1	36395242	YAGDKBNHGOJOKN-ZMNVVMRHSA-N	414.549	1.054	30	40	HDEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1	2118248	BYLFPJVWNIUUNQ-MRXNPFEDSA-N	401.415	1.954	30	40	HDEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(O)c(OC)c1	4223236	BBCOINOLRRIEDE-JYLXEMOASA-N	418.442	1.899	30	40	HDEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1	6428637	MCVWLRKUHCURBF-LJQANCHMSA-N	409.508	1.928	30	40	HDEB	
O=[N+]([O-])c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)o1	13590199	XKBOEEJXJLAAES-LDADJPATSA-N	403.399	1.097	30	40	HDEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c2c1CCC2	13681887	RJQWIPYZQAISSH-UHFFFAOYSA-N	411.506	1.073	30	40	HDEB	
C=CCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2c1=O	17299215	AEORAHUSAJAFRR-UHFFFAOYSA-N	408.487	1.997	30	40	HDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	102743364	JYYCJINTVBPUDE-GHNGSUTGSA-N	411.462	1.175	30	40	HDEB	
COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccccc3)NC2)cc1OC	22607914	VWTGZDWXCDVZSJ-UHFFFAOYSA-N	404.492	1.401	30	40	HDEB	
CC(=O)OC[C@H](O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118926547	TYKFSLOWQCQNQJ-HRWGNQOISA-N	404.503	1.920	30	40	HDEB	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](O)[C@@]2(C)[C@@H]1[C@@](C)(O)CC[C@H]2OC(C)=O	257553676	UIEPVSALBVVLDC-IFGFTZEGSA-N	408.447	1.046	30	40	HDEB	biogenic,in-vitro
CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cccc(C#N)c2)c1=O	2638532	IOFLWDHXSPUKCU-UHFFFAOYSA-N	410.478	1.503	30	40	HDEB	
O=C1C(=O)N(CCO)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102570933	WVCZFYCIMGZLDA-IBOXJLQUSA-N	413.342	1.917	30	40	HDEB	
CO/N=C(/c1nonc1N)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	59459365	CXLHHYBURYYJRL-HMAPJEAMSA-N	415.332	1.709	30	40	HDEB	
CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)cc1	89942366	RGHBKBFSEIKWLE-OAHLLOKOSA-N	416.507	1.196	30	40	HDEB	
COCC/N=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCOC	97944404	IKUFEGYKEOHXNH-UHFFFAOYSA-N	404.254	1.893	30	40	HDEB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1)[C@H]1CCS(=O)(=O)C1	14246401	IBXQYSWLHRVMBD-CJNGLKHVSA-N	421.475	1.120	30	40	HDEB	
N#Cc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	21187488	QBVTUBVTPYHJHN-UHFFFAOYSA-N	404.473	1.830	30	40	HDEB	
C=C(C)Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	57338569	OCSNJFXDRUXPIF-UHFFFAOYSA-N	408.506	1.332	30	40	HDEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	101312267	ZEJOZMGFQYMJCG-OXLCNLPBSA-N	414.306	1.964	30	40	HDEB	
C=CCN(CC=C)C(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1	5564873	JPGZCCBKLYPYFI-HSZRJFAPSA-N	423.469	1.872	30	40	HDEB	
CCOC(=O)/C(C(C)=O)=C1/OC(=O)c2cc3c(cc21)C(=O)[C@@H](C(=O)OCC)C3=O	96699266	KIMYOBNWXMINQE-INQVIGDZSA-N	400.339	1.279	30	40	HDEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N[C@H](C)c3ccccc3)[C@H]2O)cc1	217419730	DXIMAQSOGTXDBC-WAESGEHUSA-N	419.499	1.904	30	40	HDEB	
COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(O)nc2ccccc2c1=O	409357421	IWXUZIPIQYACSW-ZDUSSCGKSA-N	410.430	1.991	30	40	HDEB	
CN(CCc1ccccc1)C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O	514288742	BKIQHWVOHFPJNM-PCCBWWKXSA-N	415.515	1.139	30	40	HDEB	biogenic,in-vitro
C=CCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	808449	PVAWZVHTIBSKIV-UHFFFAOYSA-N	400.870	1.589	30	40	HDEB	
N#Cc1c(CCCNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n[nH]c1N	8136169	KLHXUJDPDKLTQK-UHFFFAOYSA-N	416.507	1.401	30	40	HDEB	
C=CCOc1nc2c(c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)n1C	13778220	LCPUQDFCECAMGN-UHFFFAOYSA-N	405.252	1.809	30	40	HDEB	biogenic
COc1ccc(CN2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	17967097	PISDFKBJTJLVJV-KXUCEINESA-N	410.517	1.711	30	40	HDEB	
CC(=O)C1=C(O)[C@@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@@]2(O)C1=O	40163494	IRCLZBUBOWPFCH-IEBOFQNGSA-N	411.410	1.265	30	40	HDEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCC(=O)O	59140004	YZQVPIKDKUVUDQ-UHFFFAOYSA-N	418.471	1.876	30	40	HDEB	
COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1N/N=C(/C(C)=O)C(N)=O	105970121	WSNQFTBONMEBAV-FXBPSFAMSA-N	420.447	1.347	30	40	HDEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC(N)=O	409407082	SKMTYHSGERBRJD-KUDNYVPYSA-N	403.822	1.354	30	40	HDEB	
CN1CCN(CC#CCOC2CCN(C(=O)c3cnc4ccccc4n3)CC2)CC1	1888867039	BSEHFRCIYSRSIX-UHFFFAOYSA-N	407.518	1.502	30	40	HDEB	
Cc1ccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5390593	LEAQTUSPOBBPEO-VVWDJWGFSA-N	410.517	1.847	30	40	HDEB	
N#CCSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1	6087278	SSOMKXSIVVIVPQ-UHFFFAOYSA-N	400.485	1.902	30	40	HDEB	
COc1ccc(CN2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	6658545	MOCAGCLXZQXHKP-YQTDRKPDSA-N	412.489	1.157	30	40	HDEB	
C#CCNC(=O)COC(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C	7337387	YGWQEGWYIZACCV-UHFFFAOYSA-N	401.488	1.827	30	40	HDEB	
N#Cc1cccc(NC(=O)CN2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1	29450288	HXUJAODSXCDDGL-UHFFFAOYSA-N	402.458	1.322	30	40	HDEB	
C#CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(N)(=O)=O)ccc21	100875720	ZYUCIBGKUIQWIS-ZPHPHTNESA-N	416.440	1.633	30	40	HDEB	
COc1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c(OC)c1OC	12580236	RDGNPUIPPTTYMT-GIJQJNRQSA-N	410.408	1.714	30	40	HDEB	
Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)nc2n1	35459532	YNWUHFXKOZYXTR-UHFFFAOYSA-N	413.463	1.464	30	40	HDEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1	35824111	WMIJSAGZOZZEFK-SVIKCVJRSA-N	404.375	1.565	30	40	HDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	101309510	XDTGBRSBDMCCIP-IVHAYALXSA-N	418.443	1.821	30	40	HDEB	
CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1OCCCS(C)(=O)=O	202751032	XJCDAWFYGUUJHD-UHFFFAOYSA-N	413.301	1.371	30	40	HDEB