smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NC(=S)/C(=N\Nc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCOCC1	8694657	UHAHFWJJFUXADF-GZTJUZNOSA-N	371.444	-0.753	30	40	FBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC2(CS(C)(=O)=O)CCC2)c1=O	89484230	NGGMIGPXTWCJNM-UHFFFAOYSA-N	369.443	-0.241	30	40	FBEB	
CN(CCCCN(C)CCOS(C)(=O)=O)CCOS(C)(=O)=O	95793755	RMCAONQJJCTRJW-UHFFFAOYSA-N	360.498	-0.417	30	40	FBEB	
N#Cc1c(Br)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncncc12	5063086	TWXQLWZBCDLPBQ-KIKITERTSA-N	355.148	-0.323	30	40	FBEB	
C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	32809753	KGEOLBIPHRTBSF-ZNMIVQPWSA-N	374.507	-0.351	30	40	FBEB	
CSc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2n1C	6173788	FWUIHIXXJRRGHH-UHFFFAOYSA-N	368.396	-0.037	30	40	FBEB	
N#Cc1cccc(OCCN2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)c1	507929300	HROJDDZRMHERNX-IAGOWNOFSA-N	365.455	-0.287	30	40	FBEB	
CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@@H](CO)[C@H](O)[C@@H]1O	44154746	PBLNJFVQMUMOJY-OTBWQHEJSA-N	353.331	-0.834	30	40	FBEB	in-vitro
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2[C@@]13C	67912704	KBBRVTNGCNCUCX-OGGFYFNUSA-N	366.410	-0.591	30	40	FBEB	biogenic,in-vitro
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@@]13C	67912703	KBBRVTNGCNCUCX-OYMVEUOTSA-N	366.410	-0.591	30	40	FBEB	biogenic,in-vitro
C=CCNC(=O)CN1CCN([C@H](C)C(=O)NC(=O)NCC(C)C)CC1	95947219	GPJVVYOQELLUMG-CQSZACIVSA-N	353.467	-0.224	30	40	FBEB	
N#CC1(NC(=O)CN2CCN(S(=O)(=O)N3CCCC3)CC2)CCCC1	32777717	XICWVETXDBEXOW-UHFFFAOYSA-N	369.491	-0.103	30	40	FBEB	
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccc(F)cc2)CC1=O	6878971	RQSNMJCFFBOZBS-NSHDSACASA-N	361.329	-0.036	30	40	FBEB	
CCn1cc(C#N)c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O	12936150	OGWUUPNTZFEKPL-UHFFFAOYSA-N	356.338	-0.053	30	40	FBEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N(C)CCc2ccccn2)[C@H]1O	12490002	YOMHJHIFLMQZPD-OVYGPGRDSA-N	362.430	-0.106	30	40	FBEB	biogenic,in-vitro
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3C4C5[C@@]16[C@H]1O[C@H]1[C@H]1O[C@@H]1[C@]56[C@H]2[C@@H]43	104283653	CURLPBPLPFNIQD-RWGXZUNRSA-N	361.357	-0.063	30	40	FBEB	
C=C1C[C@H](O)[C@@H](O)[C@]2(C)[C@@H]3[C@@H](O)[C@H](O)[C@H](C)[C@@H]4C(=O)O[C@H]([C@H](O)[C@H]12)[C@@]43C	252516940	YEMMVDQCVABATJ-BLSBHQRASA-N	368.426	-0.799	30	40	FBEB	biogenic,in-vitro
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	245227859	WVTUBGIYZMMVHP-HYUNPYRHSA-N	371.437	-0.035	30	40	FBEB	
O=[N+]([O-])c1c[nH]c(/C=N/N2CCN(/N=C/c3nc([N+](=O)[O-])c[nH]3)CC2)n1	17107975	XBGGOBVVCUMPSN-IAGONARPSA-N	362.310	-0.065	30	40	FBEB	
Cn1c(N)c(/C=N\Nc2nn3cnnc3c3ccccc23)c(=O)n(C)c1=O	33386644	UVSWWFMKIMSKTF-WSVATBPTSA-N	365.357	-0.297	30	40	FBEB	
O=C1NC(=O)[C@H](C/C(O)=N/S(=O)(=O)N2CCc3ccccc3C2)N1	95461512	WMDMWBRBOKQEBU-NSHDSACASA-N	352.372	-0.156	30	40	FBEB	
CN(CC(=O)N1CCC[C@H](Oc2nccnc2C#N)C1)S(C)(=O)=O	225484477	PATKHYYSZDFQSY-NSHDSACASA-N	353.404	-0.391	30	40	FBEB	
O=[N+]([O-])c1cnc(/C=N\N2CCN(/N=C\c3ncc([N+](=O)[O-])[nH]3)CC2)[nH]1	5386009	XBGGOBVVCUMPSN-KNBRTIFXSA-N	362.310	-0.065	30	40	FBEB	
Cn1cnc(C/N=C(/O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1	329258948	AECNIAYRJPTGRL-GFCCVEGCSA-N	372.451	-0.645	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	231681052	BYBLEQZYGDIMLU-DYFWIGMVSA-N	371.437	-0.035	30	40	FBEB	
NC(=O)c1ccccc1OCC#CCNC(=O)CCn1ccc(=O)[nH]c1=O	90743704	YHNBSPKHZWBZAV-UHFFFAOYSA-N	370.365	-0.776	30	40	FBEB	
N#Cc1cccc(S(=O)(=O)N(C[C@H](O)CO)[C@H]2CCS(=O)(=O)C2)c1	575425289	XSHQPBRYWJLOQP-STQMWFEESA-N	374.440	-0.911	30	40	FBEB	
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H](C)[C@@H]4C(=O)O[C@H]([C@H](O)[C@H]12)[C@@]43C	253388729	KBBRVTNGCNCUCX-OEZUNDTLSA-N	366.410	-0.591	30	40	FBEB	biogenic,in-vitro
C=CCOC[C@@H](O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C	4317899	GXMOWIIPQUAOOT-LBPRGKRZSA-N	363.418	-0.403	30	40	FBEB	
C[C@H](O)Cn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C	4370867	SZNGOZXWMPHDLL-AYNSVGMASA-N	358.358	-0.044	30	40	FBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2CCO	8386813	UCTMAHAMDPVUCL-UHFFFAOYSA-N	369.341	-0.816	30	40	FBEB	
N#Cc1ccc(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)cc1	23249038	HATIIRYAWJUMCJ-UHFFFAOYSA-N	371.441	-0.027	30	40	FBEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCCO)CN2)cc1OC	40386973	MQQJIDFNZSYYRW-UHFFFAOYSA-N	358.420	-0.459	30	40	FBEB	
CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(C#N)(C#N)[C@H]1OC(C)=O	247839838	KLEUJFZFOTXPJK-ZOBORPQBSA-N	354.315	-0.182	30	40	FBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N/NC(N)=S	13635578	MTUBXJZVJPLTSR-SWGQDTFXSA-N	360.197	-0.995	30	40	FBEB	
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccc(C)cc2)[C@@H](O)[C@H]1O	8643600	RBKRJJUACDMQMN-HDEZJCGLSA-N	361.398	-0.255	30	40	FBEB	biogenic,in-vitro
COCCN[C@@H]1[C@@H](O)[C@H](NC(=O)Nc2cccc(C#N)c2)[C@H]2CO[C@@H]1O2	12483833	XRCGGCWBYTYPPG-DGXTUMSLSA-N	362.386	-0.231	30	40	FBEB	biogenic,in-vitro
C=CCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1	20744664	YDUNBCDNURCERY-UHFFFAOYSA-N	356.404	-0.925	30	40	FBEB	
O=S(=O)(N=C1NCN(CCCO)CN1)c1cccc2nsnc12	40387422	BOOPCIOKYLDVJM-UHFFFAOYSA-N	356.433	-0.472	30	40	FBEB	
N#Cc1cccc(OCCN2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1	507929301	HROJDDZRMHERNX-IRXDYDNUSA-N	365.455	-0.287	30	40	FBEB	
C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(=O)NC)cc1	56125173	CYNIIHMOUDRRPO-ZDUSSCGKSA-N	370.452	-0.143	30	40	FBEB	
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@H]3[C@H]4C(C)(C)[C@@]4(O)[C@H](O)[C@H](C)[C@]32O)C1=O	71789710	QGVLYPPODPLXMB-MSGVHVJUSA-N	364.438	-0.070	30	40	FBEB	in-vitro
CC(=O)OC[C@H]1O[C@@H]2O[C@@](C)(C#N)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4026446	KKCSJTRPBSCHFU-KYFQHEKYSA-N	357.315	-0.207	30	40	FBEB	biogenic
CS(=O)(=O)OC[C@@H]1OC(C(F)(F)F)O[C@@H]1COS(C)(=O)=O	104394307	JZVSZVOIBCWBCP-MEKDEQNOSA-N	358.312	-0.389	30	40	FBEB	
Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)NS(C)(=O)=O)c1=O	202750973	DDVQQFNTYLMRSY-UHFFFAOYSA-N	356.209	-0.626	30	40	FBEB	
N#Cc1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4824406	VGLVPHRWFSFJJL-FMRNTLLBSA-N	370.163	-0.741	30	40	FBEB	
C=CCn1cnnc1S[C@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	22712095	CNNYZARKHRCAFS-MRVPVSSYSA-N	350.404	-0.193	30	40	FBEB	
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3CC(=O)OC)n(C)c1=O	8706178	WTPIOFQMEMALRM-UHFFFAOYSA-N	360.374	-0.158	30	40	FBEB	
C=CCN1CCOC[C@@]2(C1)CN(S(=O)(=O)c1cn(C)cn1)CCO2	2055819307	SUPIMUFIVITNJF-OAHLLOKOSA-N	356.448	-0.302	30	40	FBEB	
CC(=O)OC[C@H]1O[C@@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4498292	SFOZKJGZNOBSHF-QMVSFRDZSA-N	364.372	-0.001	30	40	FBEB	world
C[C@@H](O)Cn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C	4370868	SZNGOZXWMPHDLL-KFPHLYOZSA-N	358.358	-0.044	30	40	FBEB	
N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	5537137	QWACLMFLANEADU-JARUQAPTSA-N	352.412	-0.060	30	40	FBEB	
COC(=O)[C@]1([C@@]2(C(=O)OC)N=C(S)NC(=O)[C@H]2C#N)CCCC1=O	6384887	FFZJBKOLACKWFR-IYCUSSIYSA-N	353.356	-0.634	30	40	FBEB	
C[C@@H](O)Cn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C	4370871	OUAVYJDEZMDWPD-KFPHLYOZSA-N	358.358	-0.044	30	40	FBEB	
Cn1c(NCc2ccc(S(N)(=O)=O)s2)c(C#N)c(=O)n(C)c1=O	12919174	KPNAWHPQNSWLPJ-UHFFFAOYSA-N	355.401	-0.723	30	40	FBEB	
C[C@H](C/N=C(/O)N1CCC(CS(N)(=O)=O)CC1)CN1CCOCC1	330388717	NKBPVOHCGWSUJL-CYBMUJFWSA-N	362.496	-0.131	30	40	FBEB	
C=C(C)[C@@H]1Cc2cc(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2O1	253532319	UNLDGAKKIPYPKG-USYDEQQFSA-N	366.366	-0.477	30	40	FBEB	biogenic,in-vitro
Cn1c(=O)c2nc(N/N=C3/C(=O)Nc4ccccc43)cnc2n(C)c1=O	6505118	KPJLYFSTPBMTBK-UHFFFAOYSA-N	351.326	-0.205	30	40	FBEB	
C[C@@H](C/N=C(/O)N1CCC(CS(N)(=O)=O)CC1)CN1CCOCC1	330388718	NKBPVOHCGWSUJL-ZDUSSCGKSA-N	362.496	-0.131	30	40	FBEB	
CCc1nn2c(=O)cc(Cn3c(=O)c(C#N)cn(CC)c3=O)nc2s1	32789248	KGKRVZUDAGIJGK-UHFFFAOYSA-N	358.383	-0.023	30	40	FBEB	
C=CCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	229657124	JGTYMOHQNZJJJV-WGDDSDEBSA-N	368.393	-0.142	30	40	FBEB	
C=C(C)[C@H]1Cc2cc(C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2O1	49601572	UNLDGAKKIPYPKG-SVMIPSPUSA-N	366.366	-0.477	30	40	FBEB	biogenic,in-vitro
CCC[C@H](O)/C=C/C=C1/[C@@H]2O[C@@H]2[C@]2(O)C[C@H](C(C)(C)O)O[C@H]2[C@]1(O)CO	1772591459	XBHMTCDBHNYIMM-UEUJSAJWSA-N	370.442	-0.206	30	40	FBEB	
C=CCNC(=O)NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1OC	10022227	VORCPBDYPXJEEH-UHFFFAOYSA-N	371.371	-0.489	30	40	FBEB	
O=C1NC(=O)C(=NNc2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)N1	1087126	SBMOTWWKOWYJJH-UHFFFAOYSA-N	365.371	-0.395	30	40	FBEB	
C(OCC(COC[C@H]1CO1)(COC[C@@H]1CO1)COC[C@@H]1CO1)[C@H]1CO1	95722122	PLDLPVSQYMQDBL-RUPPMWDTSA-N	360.403	-0.366	30	40	FBEB	
C=CCOC[C@H](O)Cn1c(NCCCOC)nc2c1c(=O)[nH]c(=O)n2C	4317994	DTESEDSVPRRKGI-LLVKDONJSA-N	367.406	-0.565	30	40	FBEB	
CCCCn1c(N)c(N(CC)C(=O)Cn2cnc(C#N)n2)c(=O)[nH]c1=O	14144289	AUGOJPVGUBAFIB-UHFFFAOYSA-N	360.378	-0.565	30	40	FBEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1	225480193	VDVYKOFDVYTTPR-GFCCVEGCSA-N	370.369	-0.342	30	40	FBEB	
CCN(CC)S(=O)(=O)c1cccc(NN=C2C(=O)NC(=O)NC2=O)c1	8432899	CDXHQBBNKFGSTM-UHFFFAOYSA-N	367.387	-0.149	30	40	FBEB	
Cn1c(N2CCC[C@@H](C(=O)N3CCOCC3)C2)c(C#N)c(=O)n(C)c1=O	14331271	UXIKJFAYUHEHNK-GFCCVEGCSA-N	361.402	-0.969	30	40	FBEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@@H](C)CO)cc1	41379092	KDCLBTCNGJEWCQ-NSHDSACASA-N	355.416	-0.071	30	40	FBEB	
Cn1c(=O)c2c(ncn2C[C@@H](O)COc2ccc(C#N)cc2)n(C)c1=O	8710079	MWPZBIDEPWDMLW-GFCCVEGCSA-N	355.354	-0.255	30	40	FBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc([N+](=O)[O-])cc1)n2CCO	8926271	FAVUNUQWVOGTMA-LZYBPNLTSA-N	373.329	-0.230	30	40	FBEB	
Cn1c(NCCCCCc2[nH]nc(N)c2C#N)c(C#N)c(=O)n(C)c1=O	9338032	SCPNSFDCQWNLIO-UHFFFAOYSA-N	356.390	-0.042	30	40	FBEB	
NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1CCN1CCOCC1	19795479	CHXYZWPQGMTBIS-UHFFFAOYSA-N	355.398	-0.233	30	40	FBEB	
N#Cc1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncncc12	5063085	TWXQLWZBCDLPBQ-NHRVJRKFSA-N	355.148	-0.323	30	40	FBEB	
CN1CCN(CC(=O)N=C2C=CC(=[S@](=O)(O)NC3CC3)C=C2)CC1	409416013	PZTLTCNBBUGNFE-UHFFFAOYSA-N	352.460	-0.076	30	40	FBEB	
C=CCOC[C@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	4911543	HJAXAQOULAVSCV-GFCCVEGCSA-N	363.418	-0.023	30	40	FBEB	
C#CCN1CCN(C(=O)CN2CCC[C@@H]2C(=O)N2CCSCC2)CC1	72309162	MTRGYLVENYLRHZ-MRXNPFEDSA-N	364.515	-0.196	30	40	FBEB	
CCn1cc(C#N)c(=O)n(CC(=O)NC[C@H]2COc3ccccc3O2)c1=O	21593204	UILZLLNRTXKVKC-ZDUSSCGKSA-N	370.365	-0.142	30	40	FBEB	
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@@]13C	252516942	YEMMVDQCVABATJ-IGSFJNSESA-N	368.426	-0.799	30	40	FBEB	biogenic,in-vitro
CN(C)N([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1	575421257	HNOPUDYOVJVDOH-QWHCGFSZSA-N	359.429	-0.817	30	40	FBEB	
C=CCn1cnnc1S[C@@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	22712099	CNNYZARKHRCAFS-QMMMGPOBSA-N	350.404	-0.193	30	40	FBEB	
CN1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O	102616345	BEEARQOUYQBDEU-ZDUSSCGKSA-N	362.411	-0.378	30	40	FBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cc(=O)n3ccccc3n2)c1=O	22132860	SIQICSTZNNVSLV-UHFFFAOYSA-N	367.365	-0.400	30	40	FBEB	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2[C@@]13C	67912700	KBBRVTNGCNCUCX-OUVPPKOASA-N	366.410	-0.591	30	40	FBEB	biogenic,in-vitro
COC(=O)C1=C(O)C(C(=O)OC)=C2C1=C(C(=O)OC)C(=O)[C@H]2C(=O)OC	104230085	QAZLKCUHFKTPTH-ZETCQYMHSA-N	366.278	-0.704	30	40	FBEB	
N#Cc1cccc(S(=O)(=O)N(C[C@@H](O)CO)[C@H]2CCS(=O)(=O)C2)c1	575425288	XSHQPBRYWJLOQP-QWHCGFSZSA-N	374.440	-0.911	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	100466404	BYBLEQZYGDIMLU-MFIFYNPPSA-N	371.437	-0.035	30	40	FBEB	
N#Cc1ccccc1OCC(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1	6790812	PGTSOWZJPHEPMR-GFCCVEGCSA-N	352.368	-0.216	30	40	FBEB	
COCCNC(=O)[C@@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	575405099	QFOSOBSSTJFQQL-INIZCTEOSA-N	372.425	-0.154	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	5000479	BYBLEQZYGDIMLU-PULXTJHUSA-N	371.437	-0.035	30	40	FBEB	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@@]13C	67912706	KBBRVTNGCNCUCX-NSENOGSDSA-N	366.410	-0.591	30	40	FBEB	biogenic,in-vitro
N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	5537146	QWACLMFLANEADU-VYDRJRHOSA-N	352.412	-0.060	30	40	FBEB	
CN/N=C(/C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1NC(=O)NC1=O	104294920	SSGWIGQGYHMDAX-FSTRMPAVSA-N	365.262	-0.775	30	40	FBEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCN1CCOCC1	408709248	QSRVDTQGKAEQOP-UHFFFAOYSA-N	360.414	-0.011	30	40	FBEB	
CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(C#N)(C#N)[C@@H]1OC(C)=O	5222095	KLEUJFZFOTXPJK-XJFOESAGSA-N	354.315	-0.182	30	40	FBEB	biogenic
N#CCCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1	12902651	WGRZEOBLIYSGJD-LBPRGKRZSA-N	371.440	-0.205	30	40	FBEB	
Cn1c(N)c(C(=O)COC(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O	2652926	JETSOLHMBFGGQK-UHFFFAOYSA-N	372.337	-0.657	30	40	FBEB	
Cn1c(NCCCN2C(=O)NC3(CCCC3)C2=O)c(C#N)c(=O)n(C)c1=O	40024845	KQXPLZLTQWAEKT-UHFFFAOYSA-N	374.401	-0.378	30	40	FBEB	
C=CCOC[C@H](O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C	4317900	GXMOWIIPQUAOOT-GFCCVEGCSA-N	363.418	-0.403	30	40	FBEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(C(=O)OC)CC2)[C@H]1O	20463626	MHPRHYWILLZVFW-AQDIXCGQSA-N	369.418	-0.790	30	40	FBEB	biogenic,in-vitro
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1[C@H]3C4C5[C@@]16[C@H]1O[C@H]1[C@H]1O[C@@H]1[C@]56[C@H]2[C@@H]43	104283658	CURLPBPLPFNIQD-MYFAKDPYSA-N	361.357	-0.063	30	40	FBEB	
C=CCN1C(=O)[C@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	16026457	JGTYMOHQNZJJJV-CTYUOQFJSA-N	368.393	-0.142	30	40	FBEB	
COc1ccc([C@H]2OC[C@H]3O[C@@H](O)[C@H](NOC(C)=O)[C@@H](O)[C@@H]3O2)cc1	8497652	NRPDGKQIGGMBBK-SJJUBHFPSA-N	355.343	-0.376	30	40	FBEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCNC2=O)c1	9515221	WYVVLJRNNBHKSS-UHFFFAOYSA-N	365.367	-0.693	30	40	FBEB	
CC1(C)N=C(O)N(C[C@H](O)CN2CCN(c3ncccc3C#N)CC2)C1=O	71282930	WHLCWTNIXHEKKM-CQSZACIVSA-N	372.429	-0.029	30	40	FBEB	
O=C(O)CNC(=O)C[C@@H]1S/C(=N/N=C/c2ccccc2O)NC1=O	4291874	JQKRJUVXPNRGMB-JIURPICXSA-N	350.356	-0.095	30	40	FBEB	
COC(=O)[C@]1([C@]2(C(=O)OC)N=C(S)NC(=O)[C@H]2C#N)CCCC1=O	6384888	FFZJBKOLACKWFR-ISEFBEROSA-N	353.356	-0.634	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	245227860	WVTUBGIYZMMVHP-OJOVYZNWSA-N	371.437	-0.035	30	40	FBEB	
Cc1nn(CC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c(=O)c(C#N)c1C	23053542	KEQRIQHEKPJJKD-UHFFFAOYSA-N	368.353	-0.432	30	40	FBEB	
C[N+](C)(CCCCCC[N+](C)(C)CC(=O)NC(N)=O)CC(=O)NC(N)=O	4683558	YYQMPTYHPPTZDX-UHFFFAOYSA-P	374.486	-0.911	30	40	FBEB	
Cn1c(N)c(C(=O)COC(=O)COc2ccccc2C#N)c(=O)n(C)c1=O	5505892	RUXSOFDKFIQBLI-UHFFFAOYSA-N	372.337	-0.657	30	40	FBEB	
COC(=O)[C@]1([C@]2(C(=O)OC)CCCC2=O)N=C(S)NC(=O)[C@H]1C#N	6385042	FFZJBKOLACKWFR-HGDANNRKSA-N	353.356	-0.634	30	40	FBEB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)CC1	10850391	BLQRYRKKVSQFER-UHFFFAOYSA-N	362.386	-0.297	30	40	FBEB	
CN(CC(=O)NCC#CCOc1ccc2c(c1)OCO2)S(C)(=O)=O	90730910	HBHBDDDNMUXVBL-UHFFFAOYSA-N	354.384	-0.195	30	40	FBEB	
Cc1noc(C)c1CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	97054118	KGUDILVHDHHNHD-UHFFFAOYSA-N	358.402	-0.117	30	40	FBEB	
N#Cc1c2n(c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)c1=O)CCC2	8224153	OFMWOUOECAHYES-UHFFFAOYSA-N	368.349	-0.127	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1	5000478	BYBLEQZYGDIMLU-QXUJUKQOSA-N	371.437	-0.035	30	40	FBEB	
NS(=O)(=O)c1ccc(CCNC(=O)C[N+]23CCN(CC2)CC3)cc1	6652138	AUSVOEDNUVMMJI-UHFFFAOYSA-O	353.468	-0.861	30	40	FBEB	
COC(=O)CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1C#N	24482806	LHELADYADHMZPT-LBPRGKRZSA-N	372.424	-0.091	30	40	FBEB	
N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)N3CCOCC3)[C@H]2O)c1	77265060	WHZYLGJNCAGDPQ-ZACQAIPSSA-N	360.414	-0.182	30	40	FBEB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)cc1	14143408	AERNNKCKFWJBJK-UHFFFAOYSA-N	374.426	-0.009	30	40	FBEB	
COC(=O)/C=C(\C(=O)OC)N(O)C(=O)CN1C(=O)c2ccccc2C1=O	5618864	ZFNUOOCPVBLDMR-YRNVUSSQSA-N	362.294	-0.270	30	40	FBEB	
CC(=O)OC[C@@H]1O[C@H](n2cnc(C#N)c2N)[C@H](OC(C)=O)[C@H]1OC(C)=O	253491018	KWUWYLFGHOSANL-XPCVCDNBSA-N	366.330	-0.339	30	40	FBEB	in-vitro
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	100466289	HIUGBJRCJABLLG-CYBJUQQLSA-N	357.410	-0.425	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	100466299	WVTUBGIYZMMVHP-NKGVLGIYSA-N	371.437	-0.035	30	40	FBEB	
CC1=C(C(N)=O)C(=O)N(C)C(=O)/C1=C\c1c(C)c(C#N)c(=O)n(C)c1O	5536067	MQSMWRAYNPMMQD-YHYXMXQVSA-N	356.338	-0.545	30	40	FBEB	
C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ncc[nH]2)N1C	22922447	FDZNVYQQDGPWAZ-VBQJREDUSA-N	358.446	-0.688	30	40	FBEB	biogenic,in-vitro
N#Cc1c(Br)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4824408	VGLVPHRWFSFJJL-VBKWPLKRSA-N	370.163	-0.741	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	245227141	BYBLEQZYGDIMLU-UIHAGOHPSA-N	371.437	-0.035	30	40	FBEB	
O=C1Oc2ccccc2C(=O)/C1=C\NCCS(=O)(=O)N1CCOCC1	1547201191	ZRNQTRRKGRPQEQ-ACCUITESSA-N	366.395	-0.076	30	40	FBEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCCO)CN2)cc1	19959139	QMBBRXMITSIIPU-UHFFFAOYSA-N	355.420	-0.518	30	40	FBEB	
CC(=N\NC(=N)N)/C(/N=N\c1ccc(S(N)(=O)=O)cc1)=N\NC(=N)N	104059002	MTFAXSLHAJSVJC-PONLZDJZSA-N	367.399	-0.927	30	40	FBEB	
C=CCOC[C@@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C	4317888	APFAYMDKWRWYMT-QMMMGPOBSA-N	373.207	-0.240	30	40	FBEB	
CC(=O)C(=Cc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C(C)=O	5552128	MASPDENSIPNXJB-PNKHAZJDSA-N	366.366	-0.573	30	40	FBEB	
Cn1c(N2CCC[C@H](C(=O)N3CCOCC3)C2)c(C#N)c(=O)n(C)c1=O	14331273	UXIKJFAYUHEHNK-LBPRGKRZSA-N	361.402	-0.969	30	40	FBEB	
COc1cc(OC)nc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1	32788959	ILBQZHAINPZOQQ-UHFFFAOYSA-N	372.341	-0.726	30	40	FBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CCC(=O)Nc2cc(C)on2)c1=O	32882404	HVWDEBVRASIACK-UHFFFAOYSA-N	361.358	-0.131	30	40	FBEB	
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@@]13C	67912709	YEMMVDQCVABATJ-NCNYHPFESA-N	368.426	-0.799	30	40	FBEB	biogenic,in-vitro
[N-]=[N+]=NCCOCCOCCOCCNCC(=O)ON1C(=O)CCC1=O	953126609	LLFDDJSHNLEEBA-UHFFFAOYSA-N	373.366	-0.457	30	40	FBEB	
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@@]13C	67912714	YEMMVDQCVABATJ-WDPHVUBFSA-N	368.426	-0.799	30	40	FBEB	biogenic,in-vitro
CC(=O)/C=C/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	514287961	QVRKJAULZGGREE-QWSUBRLRSA-N	366.366	-0.271	30	40	FBEB	biogenic,in-vitro
COCCNC(=O)[C@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	575405105	QFOSOBSSTJFQQL-MRXNPFEDSA-N	372.425	-0.154	30	40	FBEB	
C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cccs1	3027748	ADJSCOFYFXMION-LLVKDONJSA-N	373.456	-0.096	30	40	FBEB	
N#Cc1c(Br)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncncc12	5063084	TWXQLWZBCDLPBQ-FNOROQBZSA-N	355.148	-0.323	30	40	FBEB	
Cn1c(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O	12806252	SVVUGAMACKFBEL-UHFFFAOYSA-N	353.382	-0.082	30	40	FBEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3)n2CCO)n(C)c1=O	4170701	UYWPSOCZRQMEID-RQZCQDPDSA-N	358.358	-0.422	30	40	FBEB	biogenic
CC(=O)C(=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C(C)=O	5552129	MASPDENSIPNXJB-OBVSXPTNSA-N	366.366	-0.573	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	100466287	HIUGBJRCJABLLG-JRWXATFMSA-N	357.410	-0.425	30	40	FBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)NC(C)(C)C)c1=O	6112942	RLAKLZHCXMFJTK-UHFFFAOYSA-N	365.390	-0.832	30	40	FBEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc3nnnn3n2)CC1	14706726	RPGZRJRYIWVTBI-UHFFFAOYSA-N	370.398	-0.098	30	40	FBEB	
C=CCNC(=O)CN1CCN(C(=O)c2nnn([C@@H]3CCNC3)c2C)CC1	662669553	FDVOVYIUKZXTES-CQSZACIVSA-N	361.450	-0.819	30	40	FBEB	
C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1	3908778	TUIKFCGHAGMUKR-CQSZACIVSA-N	367.427	-0.158	30	40	FBEB	
CC(=O)OC[C@@H]1O[C@H](n2cnc(C#N)c2N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	22048971	KWUWYLFGHOSANL-XFMPKHEZSA-N	366.330	-0.339	30	40	FBEB	in-vitro
N#Cc1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	4824410	VGLVPHRWFSFJJL-QNQPIPONSA-N	370.163	-0.741	30	40	FBEB	
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](C(=O)OC)C(C)C)N(C(C)=O)C1	3838909	HSTIBZKESYKOOU-MELADBBJSA-N	368.434	-0.225	30	40	FBEB	biogenic,in-vitro
O=C1[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C(=O)N1CCN1C(=O)[C@@H]2C[C@H]3O[C@@H]3C[C@H]2C1=O	104378227	VLAIHYWYIXNKIH-GZRWUIRVSA-N	360.366	-0.689	30	40	FBEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	32903990	BOKZTBXBQOOREM-GFCCVEGCSA-N	371.440	-0.205	30	40	FBEB	
O=C1C2=C(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O2)C(=O)c2ccccc21	4025519	VWUYXIYVXWUEKE-MXHIOEFQSA-N	350.348	-0.152	30	40	FBEB	biogenic
C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1	31808525	KAMTVPGCPKIHAD-JTQLQIEISA-N	356.404	-0.925	30	40	FBEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](CCC(N)=O)N[C@@]21C(=O)Nc2ccccc21	100783012	JGTYMOHQNZJJJV-JLMZAJLHSA-N	368.393	-0.142	30	40	FBEB	biogenic
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@@]13C	253388730	KBBRVTNGCNCUCX-PQKKUOAJSA-N	366.410	-0.591	30	40	FBEB	biogenic,in-vitro
COP(=O)(OC)c1nc(/C=N/NC(N)=S)oc1N1CCOCC1	27025353	SJWCCYZVSJDOKX-NTUHNPAUSA-N	363.336	-0.211	30	40	FBEB	
CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(C#N)(C#N)[C@@H]1OC(C)=O	5222110	KLEUJFZFOTXPJK-AAVRWANBSA-N	354.315	-0.182	30	40	FBEB	biogenic
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1	100466398	BYBLEQZYGDIMLU-GWMHBNKLSA-N	371.437	-0.035	30	40	FBEB	
COC(=O)/C=C(/C(=O)OC)N(O)C(=O)CN1C(=O)c2ccccc2C1=O	17142539	ZFNUOOCPVBLDMR-XFFZJAGNSA-N	362.294	-0.270	30	40	FBEB	
COc1ccc([C@@H]2OC[C@H]3O[C@@H](O)[C@H](NOC(C)=O)[C@@H](O)[C@@H]3O2)cc1	8497655	NRPDGKQIGGMBBK-VUVWGQCBSA-N	355.343	-0.376	30	40	FBEB	
CN(CCCNC(=O)NCCNc1ncccc1C#N)S(C)(=O)=O	46981794	GHKKNGNFEHJTLO-UHFFFAOYSA-N	354.436	-0.054	30	40	FBEB	
C=C(C)[C@@H]1Cc2cc(C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2O1	49601568	UNLDGAKKIPYPKG-UWGUFZPDSA-N	366.366	-0.477	30	40	FBEB	biogenic,in-vitro
C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1	3908780	TUIKFCGHAGMUKR-AWEZNQCLSA-N	367.427	-0.158	30	40	FBEB	
CCn1cc(C#N)c(=O)n(CCN2C(=O)c3ccccc3S2(=O)=O)c1=O	10853721	ASCUFZVHIXZZIR-UHFFFAOYSA-N	374.378	-0.254	30	40	FBEB	
CC(=O)C(=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1)C(C)=O	5552126	MASPDENSIPNXJB-YYWYGQEZSA-N	366.366	-0.573	30	40	FBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccc(F)cc2)c1=O	6112923	RKNWMOMHUCAZJT-UHFFFAOYSA-N	374.372	-0.001	30	40	FBEB	
Cn1c(=O)c2c(ncn2C[C@@H](O)COc2ccc(CC#N)cc2)n(C)c1=O	23674494	KQLKNNFSRMPLEG-CYBMUJFWSA-N	369.381	-0.060	30	40	FBEB	
CCOC(=O)/C=c1\s/c(=C(\C#N)C(=O)NC)n(-c2ccccc2)c1=O	13136184	VXQPNZLSNCSYGA-RVFDUHQHSA-N	357.391	-0.337	30	40	FBEB	
Cn1c(N)c(/C=N/Nc2nn3cnnc3c3ccccc23)c(=O)n(C)c1=O	13785949	UVSWWFMKIMSKTF-CNHKJKLMSA-N	365.357	-0.297	30	40	FBEB	
NC(=S)N/N=C(\c1cccc([N+](=O)[O-])c1)C12CN3CN(CN(C3)C1)C2	96758934	OQWFNKKXVJPNTJ-GHRIWEEISA-N	361.431	-0.062	30	40	FBEB	
COCCN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1	19330346	BOINSUSDICIRMG-UHFFFAOYSA-N	355.420	-0.254	30	40	FBEB	
C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	34868651	KGEOLBIPHRTBSF-KKUMJFAQSA-N	374.507	-0.351	30	40	FBEB	
C=CCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	101232415	JGTYMOHQNZJJJV-OUFKLWKOSA-N	368.393	-0.142	30	40	FBEB	
C/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)NC(CO)(CO)CO	101153894	RMALTFXBVBFTKU-YRNVUSSQSA-N	362.382	-0.364	30	40	FBEB	
C=CCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	230039694	JGTYMOHQNZJJJV-DKEWWPDHSA-N	368.393	-0.142	30	40	FBEB	
C=CCn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CC(N)=O)n(C)c1=O	10335887	FWLBHANMRQGXFB-UHFFFAOYSA-N	373.417	-0.210	30	40	FBEB	
COC(=O)[C@@]1([C@]2(C(=O)OC)N=C(S)NC(=O)[C@H]2C#N)CCCC1=O	6385043	FFZJBKOLACKWFR-FNSHAYQCSA-N	353.356	-0.634	30	40	FBEB	
CN(C1CCN(CC(=O)N(CCC#N)CCC#N)CC1)S(C)(=O)=O	58179194	HZYIFIWEFFKNCO-UHFFFAOYSA-N	355.464	-0.002	30	40	FBEB	
C=CCNC(=O)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	101264978	RKSCYMQIMHTIRC-QWRGUYRKSA-N	351.359	-0.283	30	40	FBEB	
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@]31C	252516943	YEMMVDQCVABATJ-TTZBFXFLSA-N	368.426	-0.799	30	40	FBEB	biogenic,in-vitro
C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1	3027747	ADJSCOFYFXMION-NSHDSACASA-N	373.456	-0.096	30	40	FBEB	
O=C1c2ccccc2C(=O)N1CC1S(=O)(=O)OCCOS1(=O)=O	73330609	NMKBJGVPAPIQEU-UHFFFAOYSA-N	361.353	-0.685	30	40	FBEB	
CCC[C@H](O)/C=C/C=C1/[C@@H]2O[C@@H]2[C@]2(O)C[C@H](C(C)(C)O)O[C@@H]2[C@]1(O)CO	1772591458	XBHMTCDBHNYIMM-FFPCJCCBSA-N	370.442	-0.206	30	40	FBEB	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)C(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@H]12	49600290	YDFWBQALFJSIRX-XOZVDDKNSA-N	364.394	-0.383	30	40	FBEB	biogenic,in-vitro
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	100466294	WVTUBGIYZMMVHP-OYFMXXACSA-N	371.437	-0.035	30	40	FBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2CCO	8995437	MGHGPLHKYMSLMO-LZYBPNLTSA-N	373.329	-0.230	30	40	FBEB	
COc1ccc(S(=O)(=O)N=C2NCN(C[C@H](C)O)CN2)cc1OC	40387067	MVWRGMGWXPLURG-JTQLQIEISA-N	358.420	-0.461	30	40	FBEB	
C=CCOC[C@@H](O)Cn1c(NCCCOC)nc2c1c(=O)[nH]c(=O)n2C	4317993	DTESEDSVPRRKGI-NSHDSACASA-N	367.406	-0.565	30	40	FBEB	
COCCOCCOCCOCCOCCOCCOS(C)(=O)=O	114339184	UPZJIJLNUYSFIH-UHFFFAOYSA-N	374.452	-0.308	30	40	FBEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1	32903991	BOKZTBXBQOOREM-LBPRGKRZSA-N	371.440	-0.205	30	40	FBEB	
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccc(OC)cc2)CC1=O	5345089	YMAGVUCIEFXZTO-LBPRGKRZSA-N	373.365	-0.166	30	40	FBEB	
Cn1c(N2CCN(C(=O)N3CCCCC3)CC2)c(C#N)c(=O)n(C)c1=O	14181452	DJMDHBPDYYUTHO-UHFFFAOYSA-N	360.418	-0.316	30	40	FBEB	
COc1ccc([C@@H]2OC[C@H]3O[C@H](O)[C@H](NOC(C)=O)[C@@H](O)[C@@H]3O2)cc1	8497646	NRPDGKQIGGMBBK-SDSMMKDESA-N	355.343	-0.376	30	40	FBEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NCC2(O)CCOCC2)c1	72304476	ZXFCWTSADNALIB-UHFFFAOYSA-N	352.412	-0.131	30	40	FBEB	
C#C[C@H](COC)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	521393951	RASMKVMVVYRSGA-CYBMUJFWSA-N	365.411	-0.815	30	40	FBEB	
COCCN1CNC(=NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1	40386977	XNIMYZBXGMRSFP-UHFFFAOYSA-N	358.420	-0.195	30	40	FBEB	
N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	5537139	QWACLMFLANEADU-NJVJYBDUSA-N	352.412	-0.060	30	40	FBEB	
CN/N=C(/C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1NC(=O)NC1=O	104294911	SSGWIGQGYHMDAX-LESIGFLTSA-N	365.262	-0.775	30	40	FBEB	
C=CCNC(=O)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O	3284013	VUPRFPWXQKUSLB-UHFFFAOYSA-N	360.326	-0.755	30	40	FBEB	
C=CCNC(=O)N[C@H]1CCN(C(=O)C=C(C)C)[C@@H]1C(=O)N(C)CC(N)=O	3839117	OYVNRQCLQYRVMK-WFASDCNBSA-N	365.434	-0.649	30	40	FBEB	biogenic,in-vitro
N#Cc1ccc(CN2CCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)cc1	14125463	YMWARMKUVKJPNR-UHFFFAOYSA-N	353.382	-0.247	30	40	FBEB	
CC(=O)Nc1ccc(OC[C@H](O)Cn2c(=O)c(C#N)cn(C)c2=O)cc1	30531702	BLQWORKKOSZMEA-CQSZACIVSA-N	358.354	-0.183	30	40	FBEB	
N#Cc1ccc(OCC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1	14086137	GYLWECMAZJMZGB-UHFFFAOYSA-N	372.425	-0.060	30	40	FBEB	
C=CCNC(=O)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	101264977	RKSCYMQIMHTIRC-PHIMTYICSA-N	351.359	-0.283	30	40	FBEB	
N#Cc1ccc(NC(=O)CN2CCN(C(=O)CN3CCOCC3)CC2)cc1	96936885	ZKDKKLXMEXESDX-UHFFFAOYSA-N	371.441	-0.027	30	40	FBEB	
N#Cc1ccccc1OCC(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1	6790813	PGTSOWZJPHEPMR-LBPRGKRZSA-N	352.368	-0.216	30	40	FBEB	
C=CCNC(=O)COC(=O)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC	32911237	OUMGFQKACPBDOQ-UHFFFAOYSA-N	366.370	-0.055	30	40	FBEB	
CN(C)N([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1	575421252	HNOPUDYOVJVDOH-CHWSQXEVSA-N	359.429	-0.817	30	40	FBEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1	40024659	OTOZJRICGPXDMM-LBPRGKRZSA-N	356.425	-0.485	30	40	FBEB	
C#CCN1CCN(C(=O)CN2CCC[C@H]2C(=O)N2CCSCC2)CC1	72309163	MTRGYLVENYLRHZ-INIZCTEOSA-N	364.515	-0.196	30	40	FBEB	
COC(=O)C1=C(O)C(C(=O)OC)=C2C1=C(C(=O)OC)C(=O)[C@@H]2C(=O)OC	104230081	QAZLKCUHFKTPTH-SSDOTTSWSA-N	366.278	-0.704	30	40	FBEB	
O=C1[C@H]2C[C@H]3O[C@@H]3C[C@@H]2C(=O)N1CCN1C(=O)[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C1=O	104378232	VLAIHYWYIXNKIH-XZFDJGEYSA-N	360.366	-0.689	30	40	FBEB	
O=S(=O)(N=C1NCN(CCO)CN1)c1ccc(Br)cc1	30874663	QDMJPTPQTPVDDW-UHFFFAOYSA-N	363.237	-0.104	30	40	FBEB	
CN(C)CCN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1	40387442	ZGLUTSBQOZXSHX-UHFFFAOYSA-N	369.476	-0.293	30	40	FBEB	
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccc(F)cc2)CC1=O	6878972	RQSNMJCFFBOZBS-LLVKDONJSA-N	361.329	-0.036	30	40	FBEB	
N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1	14143414	HASLUVUIJPTGRB-UHFFFAOYSA-N	360.399	-0.317	30	40	FBEB	
Cc1c(NN=C2C(=O)NC(=S)NC2=O)c(=O)n(-c2ccccc2)n1C	9165833	BRCQJROTFPKKLY-UHFFFAOYSA-N	358.383	-0.217	30	40	FBEB	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(CC(N)=O)CC2)c1	55235796	XUHNFOUEGZOJDC-UHFFFAOYSA-N	366.443	-0.606	30	40	FBEB	
N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)n1	14142191	ZQFKFJZTASFWTQ-UHFFFAOYSA-N	366.428	-0.256	30	40	FBEB	
N#Cc1nccnc1N1CCC(CNC(=O)CN2C(=O)CCC2=O)CC1	206601764	ZJQRQAIJTPGMAJ-UHFFFAOYSA-N	356.386	-0.170	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	1351207	HIUGBJRCJABLLG-RTDGIWMLSA-N	357.410	-0.425	30	40	FBEB	
N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1	14144203	VEKQKCUTAAQFGF-UHFFFAOYSA-N	374.426	-0.176	30	40	FBEB	
N#Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnnn4n3)CC2)cc1	14135348	OYXQWIYBIXFFEV-UHFFFAOYSA-N	370.398	-0.098	30	40	FBEB	
CS(=O)(=O)N1CCN(CCNC(=O)COc2ccc(C#N)cc2)CC1	58306310	PGIMKYGAXQVWDQ-UHFFFAOYSA-N	366.443	-0.370	30	40	FBEB	
C[C@H](O)CN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1	40387490	ZOQRQBDXRJTVKI-QMMMGPOBSA-N	356.433	-0.473	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	231681044	BYBLEQZYGDIMLU-HQNIOCCESA-N	371.437	-0.035	30	40	FBEB	
CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NC)n(-c2ccccc2)c1=O	2236416	VXQPNZLSNCSYGA-RRKJORIXSA-N	357.391	-0.337	30	40	FBEB	
N#CCCN(CCC#N)C(=O)CN1CCN(CC(=O)N2CCCC2)CC1	96981837	SBYCZJUIQWXFRY-UHFFFAOYSA-N	360.462	-0.118	30	40	FBEB	
C=C(C)[C@@H]1Cc2cc(C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2O1	252331389	UNLDGAKKIPYPKG-CNRFMZSYSA-N	366.366	-0.477	30	40	FBEB	biogenic,in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OB(c3ccccc3)O[C@@H]21	198119887	AUYKHPDTEBVOAG-YGSHXTJESA-N	353.147	-0.522	30	40	FBEB	in-vitro
CN1C(=O)C(=O)N(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)C1=O	29174398	LRIWVXQAGZCMAG-UHFFFAOYSA-N	358.358	-0.076	30	40	FBEB	
COCCN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1	40387432	CRROPICAUOMDKL-UHFFFAOYSA-N	356.433	-0.208	30	40	FBEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2C1=C(C(=O)OC)C(=O)[C@H]2C(=O)OC	37245733	HPUFUNLPVKTEJA-DTLFHODZSA-N	368.294	-0.768	30	40	FBEB	
COc1ccc([C@H]2OC[C@H]3O[C@H](O)[C@H](NOC(C)=O)[C@@H](O)[C@@H]3O2)cc1	8497641	NRPDGKQIGGMBBK-JQOWZUPLSA-N	355.343	-0.376	30	40	FBEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCN(C)C)CN2)cc1OC	40387015	XGYGTIIRWILGBZ-UHFFFAOYSA-N	371.463	-0.280	30	40	FBEB	
CCOc1ncc(Br)cc1B1OC(=O)CN(C)CC(=O)O1	504747615	HCDXJVBLVMZEBD-UHFFFAOYSA-N	356.969	-0.030	30	40	FBEB	
Cn1c(NCCc2ccc(S(N)(=O)=O)cc2)c(C#N)c(=O)n(C)c1=O	8724042	YXSPVXDELXJZOY-UHFFFAOYSA-N	363.399	-0.742	30	40	FBEB	
C#CCNCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	306146197	CHLIFODILFXXNH-UHFFFAOYSA-N	356.375	-0.744	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	5000466	WVTUBGIYZMMVHP-CYLBJCKXSA-N	371.437	-0.035	30	40	FBEB	
Cn1c(=O)c2c(ncn2C[C@H](O)COc2ccc(C#N)cc2)n(C)c1=O	8710078	MWPZBIDEPWDMLW-LBPRGKRZSA-N	355.354	-0.255	30	40	FBEB	
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2cccc(OC)c2)CC1=O	5355046	CEOYVMYROOUDGR-GFCCVEGCSA-N	373.365	-0.166	30	40	FBEB	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@]31C	253388728	KBBRVTNGCNCUCX-DBJZYPCESA-N	366.410	-0.591	30	40	FBEB	biogenic,in-vitro
N#Cc1c2n(c(=O)n(CC(=O)NC(=O)NC3CCCCC3)c1=O)CCC2	6649061	RSVAPJJAIRVYTK-UHFFFAOYSA-N	359.386	-0.014	30	40	FBEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3O)n2CCO)n(C)c1=O	9173376	PKEZWEJTRNAALQ-CAOOACKPSA-N	374.357	-0.717	30	40	FBEB	
C[C@@H](O)Cn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C	10272084	SZFRLQFVFBMSEA-WTEYRUJWSA-N	374.357	-0.339	30	40	FBEB	
CN1C(=O)C(=NNc2ccc(S(=O)(=O)O)cc2)C(=O)N(C)C1=S	2372163	GUJDBJOYFGRBHD-UHFFFAOYSA-N	356.385	-0.084	30	40	FBEB	
CC(C)(CO)N1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1	40387436	CILNLAJPBWNKAV-UHFFFAOYSA-N	370.460	-0.083	30	40	FBEB	
C=C(C)[C@@H]1Cc2cc(C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2O1	49601571	UNLDGAKKIPYPKG-OEODGGQDSA-N	366.366	-0.477	30	40	FBEB	biogenic,in-vitro
Cn1c(=O)c2c(ncn2C[C@H](O)COc2ccc(CC#N)cc2)n(C)c1=O	23674497	KQLKNNFSRMPLEG-ZDUSSCGKSA-N	369.381	-0.060	30	40	FBEB	
CC1(C)N=C(O)N(C[C@@H](O)CN2CCN(c3ncccc3C#N)CC2)C1=O	71282931	WHLCWTNIXHEKKM-AWEZNQCLSA-N	372.429	-0.029	30	40	FBEB	
C=CCOC[C@@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	4911538	HJAXAQOULAVSCV-LBPRGKRZSA-N	363.418	-0.023	30	40	FBEB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@@](C)(C#N)C2CC2)c1	24494404	NQYMHFPWQSSHHA-HNNXBMFYSA-N	352.416	-0.093	30	40	FBEB	
C=CCOC[C@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C	4317889	APFAYMDKWRWYMT-MRVPVSSYSA-N	373.207	-0.240	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	5000467	WVTUBGIYZMMVHP-QVTQBDIJSA-N	371.437	-0.035	30	40	FBEB	
O=C(CCn1ccc(=O)[nH]c1=O)NCC#CCOc1ccc2c(c1)OCO2	90730684	SUUZSXJKCYCXNX-UHFFFAOYSA-N	371.349	-0.146	30	40	FBEB	
C[C@H](O)Cn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C	10272083	SZFRLQFVFBMSEA-INAZWQERSA-N	374.357	-0.339	30	40	FBEB	
C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	32809752	KGEOLBIPHRTBSF-KFWWJZLASA-N	374.507	-0.351	30	40	FBEB	
COc1cc(/C=N/Nc2nncn2N)ccc1OCc1c(C)no[n+]1[O-]	12562222	AORSYQZJVXHKOP-OMCISZLKSA-N	360.334	-0.045	30	40	FBEB	
CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O	44154749	PBLNJFVQMUMOJY-UYZOWNTJSA-N	353.331	-0.834	30	40	FBEB	in-vitro
CC#CCn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2CC#CC)n(C)c1=O	299754509	AVKIRALPCZAFAS-CQSZACIVSA-N	368.441	-0.129	30	40	FBEB	
Cn1ccnc1[C@@]1(CNC(=O)c2ccc(CC#N)cc2)NC(=O)NC1=O	1616035303	ZLJXFISHKADIFG-QGZVFWFLSA-N	352.354	-0.049	30	40	FBEB	
C(OCC(COC[C@H]1CO1)(COC[C@H]1CO1)COC[C@@H]1CO1)[C@H]1CO1	101386321	PLDLPVSQYMQDBL-YHUYYLMFSA-N	360.403	-0.366	30	40	FBEB	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NC3CC3)CN21	15708458	VEPCYYDOWRSOJK-MJBXVCDLSA-N	363.487	-0.916	30	40	FBEB	biogenic,in-vitro
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H](C)[C@H]4C(=O)O[C@H]([C@H](O)[C@H]12)[C@]34C	253388731	KBBRVTNGCNCUCX-QHAOAFGTSA-N	366.410	-0.591	30	40	FBEB	biogenic,in-vitro
C=CCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	16026452	JGTYMOHQNZJJJV-JQZVDIJISA-N	368.393	-0.142	30	40	FBEB	biogenic
COCc1cn(C[C@H]2C[C@@H](NC(=O)c3ccc(C#N)cc3)[C@H](O)[C@@H]2O)nn1	225499577	KAFUSGAFIYGPKO-DZUCGIPZSA-N	371.397	-0.164	30	40	FBEB	biogenic,in-vitro
CC(=N/NC(=N)N)/C(/N=N\c1ccc(S(N)(=O)=O)cc1)=N\NC(=N)N	104059007	MTFAXSLHAJSVJC-WQKBTEABSA-N	367.399	-0.927	30	40	FBEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)NC(=O)NC2=O)o1	12285406	AUJFPJRBTABWKU-UHFFFAOYSA-N	366.355	-0.296	30	40	FBEB	
C(OCC(COC[C@@H]1CO1)(COC[C@@H]1CO1)COC[C@@H]1CO1)[C@H]1CO1	95722117	PLDLPVSQYMQDBL-FPCVCCKLSA-N	360.403	-0.366	30	40	FBEB	
NC(=S)N/N=C1\C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21	3020675	FBSRWZRAZZGTSN-UHFFFAOYSA-N	369.428	-0.803	30	40	FBEB	
Cn1nnc(C/N=C(/O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1	330213402	FKANTCWTUTZBMV-UHFFFAOYSA-N	365.419	-0.369	30	40	FBEB	
CCOC[C@@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H]1c1cnn(C)c1	596302394	YFGAVHCMNMUKPK-ZFWWWQNUSA-N	372.429	-0.054	30	40	FBEB	
CS(=O)(=O)OC[C@@H]1OC(C(F)(F)F)O[C@H]1COS(C)(=O)=O	1698543	JZVSZVOIBCWBCP-WDSKDSINSA-N	358.312	-0.389	30	40	FBEB	
C=CCN1C(=O)NC(=O)/C(=C(/C)NCCN2CCN(C(C)=O)CC2)C1=O	1294798	YPIHKNDRVMWEPV-WYMLVPIESA-N	363.418	-0.722	30	40	FBEB	
CS(=O)(=O)OC[C@H]1OC(C(F)(F)F)O[C@@H]1COS(C)(=O)=O	1698542	JZVSZVOIBCWBCP-PHDIDXHHSA-N	358.312	-0.389	30	40	FBEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1	225798560	UHFJOYUFLKAOBY-NSHDSACASA-N	356.342	-0.732	30	40	FBEB	
C=C(C)[C@H]1Cc2cc(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2O1	253532320	UNLDGAKKIPYPKG-VMLUTVHQSA-N	366.366	-0.477	30	40	FBEB	biogenic,in-vitro
Cn1cnc(C/N=C(/O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)n1	329258952	AECNIAYRJPTGRL-LBPRGKRZSA-N	372.451	-0.645	30	40	FBEB	
NC(=O)c1cc(N/N=C2/C(=O)N(c3ccccc3)N=C2N)cc(C(N)=O)c1	2752261	QTIPVZJTHYUHLZ-LPYMAVHISA-N	365.353	-0.029	30	40	FBEB	
Cc1nc(N2CCN(C(=O)C(=O)NCCO)CC2)c(C#N)c2c1CCCC2	13655595	FTAHPYVIBYLTSU-UHFFFAOYSA-N	371.441	-0.102	30	40	FBEB	
COc1ccc(S(=O)(=O)N=C2NCN(C(C)(C)CO)CN2)cc1OC	40387001	VXYVRJHKVRGIGZ-UHFFFAOYSA-N	372.447	-0.071	30	40	FBEB	
NN=C1c2cc(S(N)(=O)=O)ccc2-c2ccc(S(N)(=O)=O)cc21	225747087	BLDLHXUEQNTBRC-UHFFFAOYSA-N	352.397	-0.327	30	40	FBEB	
CC(=O)N[C@@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O	22046573	PBLNJFVQMUMOJY-VCRSHWSJSA-N	353.331	-0.834	30	40	FBEB	in-vitro
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1[C@@H]3C4C5[C@@]16[C@H]1O[C@H]1[C@H]1O[C@@H]1[C@]56[C@H]2[C@@H]43	104283648	CURLPBPLPFNIQD-OAOPCLBSSA-N	361.357	-0.063	30	40	FBEB	
N#Cc1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncncc12	5063083	TWXQLWZBCDLPBQ-HAYRHPOISA-N	355.148	-0.323	30	40	FBEB	
Cn1c(=O)c2c(ncn2CCSc2ncc(C#N)c(N)n2)n(C)c1=O	24726579	HDFDGFBJOLKKDG-UHFFFAOYSA-N	358.387	-0.530	30	40	FBEB	
Cn1cc(/C=N/OCC(=O)O)nc2c(=O)n(-c3ccccc3)c(=O)nc1-2	2170435	VRFFBVOSJXVNPL-REZTVBANSA-N	355.310	-0.134	30	40	FBEB	
N#Cc1cccc(S(=O)(=O)N(C[C@@H](O)CO)[C@@H]2CCS(=O)(=O)C2)c1	575425284	XSHQPBRYWJLOQP-CHWSQXEVSA-N	374.440	-0.911	30	40	FBEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCN(CC(N)=O)CC1	32908390	IFPRBQUIECUFLT-UHFFFAOYSA-N	359.430	-0.138	30	40	FBEB	
O=C(O)CNC(=O)C[C@H]1S/C(=N/N=C/c2ccccc2O)NC1=O	4291875	JQKRJUVXPNRGMB-WTSVEOLSSA-N	350.356	-0.095	30	40	FBEB	
C=CCNC(=O)CN1CCN(C(=O)c2nnn([C@H]3CCNC3)c2C)CC1	662669551	FDVOVYIUKZXTES-AWEZNQCLSA-N	361.450	-0.819	30	40	FBEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	40024658	OTOZJRICGPXDMM-GFCCVEGCSA-N	356.425	-0.485	30	40	FBEB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OB(c3ccccc3)O[C@@H]21	198119872	AUYKHPDTEBVOAG-QOFRNUMZSA-N	353.147	-0.522	30	40	FBEB	in-vitro
CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@](C#N)(C(=O)O)[C@H]1OC(C)=O	8740156	BTVLQQFMJCOCBW-BIGJJFBESA-N	373.314	-0.621	30	40	FBEB	biogenic
CC(=O)C(=Cc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1)C(C)=O	5552124	MASPDENSIPNXJB-TZNCUMHOSA-N	366.366	-0.573	30	40	FBEB	
CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)cc1	4033991	CMXGYHBWOMGQEZ-VCHYOVAHSA-N	371.401	-0.072	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	245227231	HIUGBJRCJABLLG-FACIQBDNSA-N	357.410	-0.425	30	40	FBEB	
CN(CC(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1)S(C)(=O)=O	225484440	PATKHYYSZDFQSY-LLVKDONJSA-N	353.404	-0.391	30	40	FBEB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@@]16[C@H]1O[C@H]1[C@H]1O[C@@H]1[C@]56[C@H]2[C@@H]43	104283663	CURLPBPLPFNIQD-SLBVYQOMSA-N	361.357	-0.063	30	40	FBEB	
Cn1c(=O)c2c(ncn2CC(=O)N(CCC#N)Cc2ccco2)n(C)c1=O	7064859	QXGZZGIGZRGRHB-UHFFFAOYSA-N	370.369	-0.031	30	40	FBEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@H](C)CO)cc1	41379096	KDCLBTCNGJEWCQ-LLVKDONJSA-N	355.416	-0.071	30	40	FBEB	
N#CCCN1CCN(c2c(NCCCN3CCOCC3)c(=O)c2=O)CC1	101699540	IZMSVQWVUDVBNN-UHFFFAOYSA-N	361.446	-0.548	30	40	FBEB	
CCCn1c(N/N=C2\C(=O)N=C(O)N=C2O)nc2c1[C@H](O)NC(=O)N2C	9110935	KCQNXGVHMQXBHR-JTQLQIEISA-N	364.322	-0.378	30	40	FBEB	
CC1=NNC(=O)/C1=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12413089	AMRXVUBGPYENRQ-UHFFFAOYSA-N	351.388	-0.019	30	40	FBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(O)cc1O)n2CCO	9192790	GJAMRQNSSTYMDS-FRKPEAEDSA-N	360.330	-0.727	30	40	FBEB	
CC(=O)OC[C@@H]1O[C@@H](S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4802686	SFOZKJGZNOBSHF-VJTDZRGJSA-N	364.372	-0.001	30	40	FBEB	
C=C1C[C@H](O)[C@@H](O)[C@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H](C)[C@H]4C(=O)O[C@H]([C@H](O)[C@H]12)[C@]34C	67912716	YEMMVDQCVABATJ-NIUZJZLUSA-N	368.426	-0.799	30	40	FBEB	biogenic,in-vitro
C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1	31808522	KAMTVPGCPKIHAD-SNVBAGLBSA-N	356.404	-0.925	30	40	FBEB	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)C(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12	49034160	YDFWBQALFJSIRX-LYGXSPTJSA-N	364.394	-0.383	30	40	FBEB	biogenic,in-vitro
N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)N4CCOCC4)C[C@@H]3C2)nc1	1888885487	LHDNPUJGOAKUMU-GJZGRUSLSA-N	363.443	-0.102	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	245227232	HIUGBJRCJABLLG-FSIPBHDLSA-N	357.410	-0.425	30	40	FBEB	
C=CCN1CCOC[C@]2(C1)CN(S(=O)(=O)c1cn(C)cn1)CCO2	2055819306	SUPIMUFIVITNJF-HNNXBMFYSA-N	356.448	-0.302	30	40	FBEB	
CCOC(=O)/C(C(C)=O)=C(\N)c1nc(C)c(C(=O)OCC)c(C(N)=O)n1	104231333	HADNGVJQQANYAP-KHPPLWFESA-N	364.358	-0.117	30	40	FBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	5000465	HIUGBJRCJABLLG-ZXOCMBNGSA-N	357.410	-0.425	30	40	FBEB	
C[C@H](O)Cn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C	4370869	OUAVYJDEZMDWPD-AYNSVGMASA-N	358.358	-0.044	30	40	FBEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1	225798535	UHFJOYUFLKAOBY-LLVKDONJSA-N	356.342	-0.732	30	40	FBEB	
CC(=O)OC[C@@H]1O[C@H](n2cnc(C#N)c2N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	22048975	KWUWYLFGHOSANL-JLNYLFASSA-N	366.330	-0.339	30	40	FBEB	in-vitro
O=C1NC(=O)C(=CNC(=S)N/N=C2/C(=O)Nc3ccccc32)C(=O)N1	8665294	BJKWMMUMGVWSJN-UHFFFAOYSA-N	358.339	-0.943	30	40	FBEB	
Cn1c(=O)c(C(=O)Cn2cnc(C#N)n2)c(N)n(Cc2ccccc2)c1=O	12776003	YFOACMFTKYAZCL-UHFFFAOYSA-N	365.353	-0.476	30	40	FBEB	
C[C@@H](O)CN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1	40387492	ZOQRQBDXRJTVKI-MRVPVSSYSA-N	356.433	-0.473	30	40	FBEB	
CN(C)N([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1	575421258	HNOPUDYOVJVDOH-STQMWFEESA-N	359.429	-0.817	30	40	FBEB	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(=O)OCC)n(C)c1=O	8724551	GUDSNXWLQUCQAX-UHFFFAOYSA-N	360.374	-0.158	30	40	FBEB	
CC(=O)OC[C@H]1O[C@@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4498304	SFOZKJGZNOBSHF-DGTMBMJNSA-N	364.372	-0.001	30	40	FBEB	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2nc(OC)cc(OC)n2)c1=O	12981358	CMTCZNRDTPSGGW-UHFFFAOYSA-N	360.330	-0.653	30	40	FBEB	
N/C(=N\N=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1)c1nonc1N	254618916	UTVSFEVLDVITQD-UHFFFAOYSA-N	374.386	-0.171	30	40	FBEB	
C#CCNC(=O)COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21	19009412	UHOSHRIRKBQTDA-UHFFFAOYSA-N	363.395	-0.202	30	40	FBEB	
CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(O)[C@H]([C@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C	13827719	QGVLYPPODPLXMB-FTJQMXFASA-N	364.438	-0.070	30	40	FBEB	biogenic,in-vitro
CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(C#N)(C#N)[C@H]1OC(C)=O	247839836	KLEUJFZFOTXPJK-YIYPIFLZSA-N	354.315	-0.182	30	40	FBEB	
CCC[C@H](O)/C=C/C=C1/[C@@H]2O[C@@H]2[C@]2(O)C[C@H](C(C)(C)O)O[C@H]2[C@@]1(O)CO	1772591460	XBHMTCDBHNYIMM-YNGIMQCDSA-N	370.442	-0.206	30	40	FBEB	
C=C(C)CN(CC)C(=O)Cn1cnc2c(c1=O)CCN(S(C)(=O)=O)C2	583623182	WQXNHWMFQQQRSS-UHFFFAOYSA-N	368.459	-0.014	30	40	FBEB	
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2[C@@]13C	67912711	YEMMVDQCVABATJ-XDHADYGNSA-N	368.426	-0.799	30	40	FBEB	biogenic,in-vitro
CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1cccc(=O)n1C)CC2	1565546383	ZQKSTMVDBOTFRI-UHFFFAOYSA-N	357.414	-0.342	30	40	FBEB	
Cn1cc(C#N)c(=O)n(Cc2nnc3n(C)c(=O)c4ccccc4n23)c1=O	8706782	KVKDNEBIWJOGTL-UHFFFAOYSA-N	363.337	-0.638	30	40	FBEB	
COc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)c1O	9192792	YRASPQVTOBRNPQ-CAOOACKPSA-N	374.357	-0.424	30	40	FBEB	
CCC[C@H](O)/C=C/C=C1/[C@@H]2O[C@@H]2[C@]2(O)C[C@H](C(C)(C)O)O[C@@H]2[C@@]1(O)CO	1772591462	XBHMTCDBHNYIMM-YYJUUVRBSA-N	370.442	-0.206	30	40	FBEB	
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	39649826	IXMTWJNGXZIMAL-FMKGYKFTSA-N	352.303	-0.526	30	40	FBEB	in-vitro
C=CCN1C(=O)[C@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	16026456	JGTYMOHQNZJJJV-VFSPDHHESA-N	368.393	-0.142	30	40	FBEB	
N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	5537144	QWACLMFLANEADU-QRTUWBSPSA-N	352.412	-0.060	30	40	FBEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1	12902648	WGRZEOBLIYSGJD-GFCCVEGCSA-N	371.440	-0.205	30	40	FBEB	
COC(=O)CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1C#N	24482799	LHELADYADHMZPT-GFCCVEGCSA-N	372.424	-0.091	30	40	FBEB	
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2cccc(OC)c2)CC1=O	5355041	CEOYVMYROOUDGR-LBPRGKRZSA-N	373.365	-0.166	30	40	FBEB	
Cc1ccc(S(=O)(=O)N=C2NCN(N3CCN(C)CC3)CN2)cc1	19171314	JJCARDQLPWPAFE-UHFFFAOYSA-N	352.464	-0.388	30	40	FBEB	
CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O	3873037	BYEIJZFKOAXBBV-ATZCPNFKSA-N	363.436	-0.791	30	40	FBEB	in-vivo
CCOC(=O)C1(Br)S(=O)(=O)OCCOS1(=O)=O	73354791	SAMNWECPRPOIAL-UHFFFAOYSA-N	353.168	-0.695	30	40	FBEB	
N#Cc1cccc(S(=O)(=O)N(C[C@H](O)CO)[C@@H]2CCS(=O)(=O)C2)c1	575425287	XSHQPBRYWJLOQP-OLZOCXBDSA-N	374.440	-0.911	30	40	FBEB	
CC(=O)OC[C@@H]1O[C@H](n2cnc(C#N)c2N)[C@@H](OC(C)=O)[C@H]1OC(C)=O	253491017	KWUWYLFGHOSANL-ABHRYQDASA-N	366.330	-0.339	30	40	FBEB	in-vitro
CN(C)N([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1	575421256	HNOPUDYOVJVDOH-OLZOCXBDSA-N	359.429	-0.817	30	40	FBEB	
CCOC(=O)/C(C(C)=O)=C(/N)c1nc(C)c(C(=O)OCC)c(C(N)=O)n1	104231339	HADNGVJQQANYAP-ZHACJKMWSA-N	364.358	-0.117	30	40	FBEB	
COCCNC(=O)C(=O)NCC(=O)Nc1sc2c(c1C#N)CCC2	12815273	DOWASGVKIKZHRV-UHFFFAOYSA-N	350.400	-0.074	30	40	FBEB	
CCOC(=O)[C@@H]1C[C@@H](C)CCN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]	205290659	FQJRPNXNFXYTHZ-SRVKXCTJSA-N	372.426	-0.620	30	40	FBEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1	4170699	UIAKMUUNKWKBCK-VCHYOVAHSA-N	372.385	-0.119	30	40	FBEB	biogenic
CCOC(=O)[C@@H]1C[C@H](C)CCN1C(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	44460316	FQJRPNXNFXYTHZ-WOPDTQHZSA-N	372.426	-0.620	30	40	FBEB	in-vitro
C=C(C)[C@H]1Cc2cc(C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2O1	49601569	UNLDGAKKIPYPKG-RDEONCLASA-N	366.366	-0.477	30	40	FBEB	biogenic,in-vitro
COC1=C(C(=O)O)[N+]2=C(SC1)[C@H](NC(=O)/C(N)=C1\[CH-]CC=CC1)C2=O	1560406156	ANUAKPGHSJSLBA-RJCSOLBVSA-N	363.395	-0.121	30	40	FBEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCC2=O)cc1	23080679	AGSUDSOGQRHZKQ-UHFFFAOYSA-N	365.367	-0.471	30	40	FBEB	
N#Cc1ccc(N2C[C@H]3CN(S(=O)(=O)N4CCOCC4)C[C@H]3C2)nc1	1888885483	LHDNPUJGOAKUMU-GASCZTMLSA-N	363.443	-0.102	30	40	FBEB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@](C)(C#N)C2CC2)c1	24494408	NQYMHFPWQSSHHA-OAHLLOKOSA-N	352.416	-0.093	30	40	FBEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccc(O)c3)n2CCO)n(C)c1=O	4170703	RUQXDJHGGLQOLM-RQZCQDPDSA-N	358.358	-0.422	30	40	FBEB	biogenic
C=CCNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	4907886	CIFBZSLFKJXUFZ-UHFFFAOYSA-N	353.400	-0.052	30	40	FBEB	
CS(=O)(=O)N1CCC(C(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)CC1	225681416	DLENQMYKIPIPGL-UHFFFAOYSA-N	364.427	-0.197	30	40	FBEB	
CCCn1c(N/N=C2\C(=O)N=C(O)N=C2O)nc2c1[C@@H](O)NC(=O)N2C	9110934	KCQNXGVHMQXBHR-SNVBAGLBSA-N	364.322	-0.378	30	40	FBEB	
Cn1ccnc1[C@]1(CNC(=O)c2ccc(CC#N)cc2)NC(=O)NC1=O	1616035301	ZLJXFISHKADIFG-KRWDZBQOSA-N	352.354	-0.049	30	40	FBEB	
C=CCNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(OC)cc1	8849303	QVGAIPBQHDGSRJ-UHFFFAOYSA-N	357.370	-0.133	30	40	FBEB	
C(OCC(COC[C@@H]1CO1)(COC[C@@H]1CO1)COC[C@@H]1CO1)[C@@H]1CO1	95722120	PLDLPVSQYMQDBL-KLHDSHLOSA-N	360.403	-0.366	30	40	FBEB	
COC1=C(C(=O)O)[N+]2=C(SC1)[C@H](NC(=O)/C(N)=C1/[CH-]CC=CC1)C2=O	1560406153	ANUAKPGHSJSLBA-HIJJYWJESA-N	363.395	-0.121	30	40	FBEB	
C=CCNC(=O)NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	6171807	RKSCYMQIMHTIRC-GHMZBOCLSA-N	351.359	-0.283	30	40	FBEB	
CN1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O	32869582	BEEARQOUYQBDEU-CYBMUJFWSA-N	362.411	-0.378	30	40	FBEB	
C=C(C)[C@H]1Cc2cc(C(=O)O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2O1	253532317	UNLDGAKKIPYPKG-HUZOTTPUSA-N	366.366	-0.477	30	40	FBEB	biogenic,in-vitro
CCOC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)NC(CO)(CO)CO	28294279	GQQYNZYEQOZDBJ-UHFFFAOYSA-N	356.335	-0.811	30	40	FBEB	
Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/C(CO)(CO)CO	2807438	NTBULRDOHVUCEH-OMCISZLKSA-N	350.331	-0.483	30	40	FBEB	
CC(=O)N[C@@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O	22046568	PBLNJFVQMUMOJY-KLOBYLMUSA-N	353.331	-0.834	30	40	FBEB	in-vitro
CCn1cc(C#N)c(=O)n(CC(=O)NC[C@@H]2COc3ccccc3O2)c1=O	21593202	UILZLLNRTXKVKC-CYBMUJFWSA-N	370.365	-0.142	30	40	FBEB	
C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(=O)NC)cc1	56125172	CYNIIHMOUDRRPO-CYBMUJFWSA-N	370.452	-0.143	30	40	FBEB	
CC(=O)N[C@@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@@H](CO)[C@H](O)[C@@H]1O	77292968	PBLNJFVQMUMOJY-HMKLVVCRSA-N	353.331	-0.834	30	40	FBEB	in-vitro
C=CCN1C(=O)[C@@H]2[C@@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	101232420	JGTYMOHQNZJJJV-NFWAQSGPSA-N	368.393	-0.142	30	40	FBEB	
O=[N+]([O-])c1c[nH]c(/C=N\N2CCN(/N=C/c3nc([N+](=O)[O-])c[nH]3)CC2)n1	17107973	XBGGOBVVCUMPSN-OPCYYNASSA-N	362.310	-0.065	30	40	FBEB	
CCCCCCCC(C1C(=O)NC(=O)NC1=O)C1C(=O)NC(=O)NC1=O	100923667	SZSQCRWMSFONQM-UHFFFAOYSA-N	366.374	-0.073	30	40	FBEB	
C#CCOCCOCCOCCOCCOCCOS(C)(=O)=O	1775937719	QIFZLEBUWOVSTB-UHFFFAOYSA-N	354.421	-0.321	30	40	FBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC2(C#N)CCCCC2)c1=O	7394547	KQFLRJZCGWLCKX-UHFFFAOYSA-N	373.413	-0.114	30	40	FBEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cc1	16775895	VGQKKJJHYUNIIZ-UHFFFAOYSA-N	361.387	-0.922	30	40	FBEB	
Cn1c(NCc2cccc(NS(C)(=O)=O)c2)c(C#N)c(=O)n(C)c1=O	11607625	KQPNLHAGWGMFBM-UHFFFAOYSA-N	363.399	-0.061	30	40	FBEB	
CC1=C[C@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@@]4(O)[C@@H](O)[C@H](C)[C@]32O)C1=O	2061000815	QGVLYPPODPLXMB-ZIMSJEBLSA-N	364.438	-0.070	30	40	FBEB	
N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCOCC3)[C@H]2O)c1	12484144	FZYPSVJREUUXHL-OVYGPGRDSA-N	374.397	-0.135	30	40	FBEB	biogenic,in-vitro
C=CCNC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	22228130	YGHVKDRGZOEQSM-UHFFFAOYSA-N	367.427	-0.374	30	40	FBEB	
CC(=O)OC[C@@H]1O[C@@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4501340	SFOZKJGZNOBSHF-NDKCEZKHSA-N	364.372	-0.001	30	40	FBEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2sccc2C(N)=O)CC1	23248541	IDLOUSCIFYFRCZ-UHFFFAOYSA-N	365.459	-0.295	30	40	FBEB	
N#Cc1c(Br)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	4824411	VGLVPHRWFSFJJL-HIFLKKFUSA-N	370.163	-0.741	30	40	FBEB	
CC(=O)OC[C@@H]1O[C@@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4498297	SFOZKJGZNOBSHF-PEDHHIEDSA-N	364.372	-0.001	30	40	FBEB	world
COc1ccc(S(=O)(=O)N=C2NCN(C[C@@H](C)O)CN2)cc1OC	40387069	MVWRGMGWXPLURG-SNVBAGLBSA-N	358.420	-0.461	30	40	FBEB	
CC(=O)OC[C@@H]1O[C@H](S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	108476273	SFOZKJGZNOBSHF-RYMFRWLXSA-N	364.372	-0.001	30	40	FBEB	in-vitro
N#Cc1cccc(OCCN2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1	507929302	HROJDDZRMHERNX-SJORKVTESA-N	365.455	-0.287	30	40	FBEB	
C#C[C@@H](COC)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	521393952	RASMKVMVVYRSGA-ZDUSSCGKSA-N	365.411	-0.815	30	40	FBEB	
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccc(OC)cc2)CC1=O	5345093	YMAGVUCIEFXZTO-GFCCVEGCSA-N	373.365	-0.166	30	40	FBEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1	225480228	VDVYKOFDVYTTPR-LBPRGKRZSA-N	370.369	-0.342	30	40	FBEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H]2C1=C(C(=O)OC)C(=O)[C@H]2C(=O)OC	33693435	HPUFUNLPVKTEJA-GEVIPFJHSA-N	368.294	-0.768	30	40	FBEB	
C=C1C[C@H](O)[C@@H](O)[C@]2(C)[C@@H]3[C@@H](O)[C@H](O)[C@H](C)[C@H]4C(=O)O[C@H]([C@H](O)[C@H]12)[C@]34C	252516941	YEMMVDQCVABATJ-CDRDCWMZSA-N	368.426	-0.799	30	40	FBEB	biogenic,in-vitro
Cn1c(=O)c2c(nc(Br)n2C/C=N/NC(N)=S)n(C)c1=O	13635588	INTXUNSOAPQUHB-QLKAYGNNSA-N	374.224	-0.985	30	40	FBEB	
O=C1[C@H]2C[C@@H]3O[C@@H]3C[C@H]2C(=O)N1CCN1C(=O)[C@H]2C[C@H]3O[C@@H]3C[C@H]2C1=O	104378230	VLAIHYWYIXNKIH-VNICOLFOSA-N	360.366	-0.689	30	40	FBEB	
C=CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	32809755	KGEOLBIPHRTBSF-QLFBSQMISA-N	374.507	-0.351	30	40	FBEB	
CCOC(=O)[C@@H]1C[C@H](C)CCN1C(=O)[C@H](N)CCCN/C(N)=N/[N+](=O)[O-]	95496257	FQJRPNXNFXYTHZ-UTUOFQBUSA-N	372.426	-0.620	30	40	FBEB	in-vitro
N#Cc1ccc(N2C[C@@H]3CN(S(=O)(=O)N4CCOCC4)C[C@H]3C2)nc1	1888885491	LHDNPUJGOAKUMU-HUUCEWRRSA-N	363.443	-0.102	30	40	FBEB	
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@@]4(O)[C@H](O)[C@H](C)[C@]32O)C1=O	100006890	QGVLYPPODPLXMB-YENZTBCGSA-N	364.438	-0.070	30	40	FBEB	in-vitro
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O	12603765	AESDNZAHIYIEPS-LQKXBSAESA-N	350.346	-0.816	30	40	FBEB	biogenic,in-vitro
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O	33330705	TWTWWHITPJGBDU-UHFFFAOYSA-N	350.356	-0.220	30	40	FBEB	
N#Cc1ccc(C(c2c(O)nc(=N)[nH]c2O)c2c(O)nc(=N)[nH]c2O)cc1	408919871	DQDMYVGMTKFDCF-UHFFFAOYSA-N	367.325	-0.034	30	40	FBEB	
CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(C#N)(C#N)[C@H]1OC(C)=O	4038466	KLEUJFZFOTXPJK-MQYQWHSLSA-N	354.315	-0.182	30	40	FBEB	biogenic
C=CCNC(=O)NC(=O)CN1CCN(c2ncnc3c2cnn3C)CC1	12920140	XLEZZYYNNOSQQR-UHFFFAOYSA-N	358.406	-0.503	30	40	FBEB	
CC(=O)Nc1ccc(OC[C@@H](O)Cn2c(=O)c(C#N)cn(C)c2=O)cc1	30531700	BLQWORKKOSZMEA-AWEZNQCLSA-N	358.354	-0.183	30	40	FBEB	
C#CCNC(=O)CN1CCN(C(=O)NCCc2nccn2C(F)F)CC1	72270916	YFLUJQNOYQGQCD-UHFFFAOYSA-N	368.388	-0.103	30	40	FBEB	
Cc1ccc(S(=O)(=O)N=C2NCN(CCN3CCOCC3)CN2)cc1	19324241	IMAPGVFMMKIXES-UHFFFAOYSA-N	367.475	-0.218	30	40	FBEB	
C=C(C)[C@@H]1Cc2cc(C(=O)O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2O1	253532318	UNLDGAKKIPYPKG-PURPPNFBSA-N	366.366	-0.477	30	40	FBEB	biogenic,in-vitro
N#Cc1cccc(OCCN2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)c1	507929299	HROJDDZRMHERNX-DLBZAZTESA-N	365.455	-0.287	30	40	FBEB	
C=CCNC(=O)CN1CCN([C@@H](C)C(=O)NC(=O)NCC(C)C)CC1	95947220	GPJVVYOQELLUMG-AWEZNQCLSA-N	353.467	-0.224	30	40	FBEB	
C=CCn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)cn23)n(C)c1=O	23114855	AOTQTKFHKTTZMP-UHFFFAOYSA-N	372.429	-0.024	30	40	FBEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCCOC)cc1	17815033	QNRXXPQGFVSUBM-UHFFFAOYSA-N	355.416	-0.357	30	40	FBEB