smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC	922581	WSCPMOCZELVDMB-UHFFFAOYSA-N	454.570	2.009	0	40	JEAB	
Cc1c(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)cnn1C	2797995	FIMCOJPKQDBTJM-AUSRIQQSSA-N	485.569	2.367	0	40	JEAB	
CCn1cc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4cnn(C)c4)CC3)c3ccccc3n2)c(C)n1	2804982	GFMCCTAUUKDETN-UHFFFAOYSA-N	493.593	2.307	0	40	JEAB	
COCCNC(=O)[C@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1	4083351	WJDHEANDPICURG-DEOSSOPVSA-N	474.521	2.372	0	40	JEAB	
O=C(/C=C\c1ccc2c(c1)OCO2)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21	9016688	IYESZMVETOSFFY-ALCCZGGFSA-N	461.453	2.339	0	40	JEAB	
COC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O	9119593	BJHDRZOXOIJDQF-UONOGXRCSA-N	476.580	2.371	0	40	JEAB	
Cc1cc(C)n2c(SCC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)nnc2n1	9465728	MBTMUKHKRZISPN-UHFFFAOYSA-N	487.545	2.360	0	40	JEAB	
O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	9466807	AAPXBDSAVUTFIY-UHFFFAOYSA-N	494.529	2.401	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2Cl)cc1	9806822	ICGNICBWWMZFLU-AWEZNQCLSA-N	451.932	2.257	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2cccc(OC)c2)n2nnnc2N1	10232338	CJRJXYUWBJDNJJ-IBGZPJMESA-N	451.439	2.024	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H](NC(C)=O)c3ccc(C)cc3)CC2)cc1OC	11237119	VVTHCGKCEWIGFK-NRFANRHFSA-N	489.594	2.113	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccccc3)c2)C[C@H](C)O1	12570075	DJEOHWGOCOPHOS-ROUUACIJSA-N	460.552	2.300	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCN(C)CC2)nc1	12612733	BWWMBXRBEAASFB-GOSISDBHSA-N	481.619	2.011	0	40	JEAB	
C[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C	12891137	VUQOZNKUHJDTQB-OAGGEKHMSA-N	455.511	2.247	0	40	JEAB	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccccn2)CC1	13040580	GEPWKZOKEDZUAG-IBGZPJMESA-N	457.600	2.405	0	40	JEAB	
COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	13114897	QJNCYTRCGDWHRR-UHFFFAOYSA-N	499.511	2.367	0	40	JEAB	
CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1cccnc1	13593079	XOHAZRFWBDLLLN-QFIPXVFZSA-N	472.611	2.330	0	40	JEAB	
COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)cc1	15672677	CAQVABWFNAFWRZ-JAXLGGSGSA-N	465.602	2.139	0	40	JEAB	biogenic,in-vitro
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1	17062818	VREZQHNLHREOIP-QPRVAFDKSA-N	466.625	2.098	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc(-n3cccc3)c2)c(=O)[nH]c1=O	18081734	BUGHSNHGLPQVIG-UHFFFAOYSA-N	459.506	2.403	0	40	JEAB	
Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCCC1	19938272	DDQXWYHEXATBQD-UHFFFAOYSA-N	471.579	2.466	0	40	JEAB	
CCCn1c(COC(=O)c2cccnc2N2CCOCC2)nc2cc(S(=O)(=O)N(C)C)ccc21	23153116	VSPLOQCCPUOHGZ-UHFFFAOYSA-N	487.582	2.285	0	40	JEAB	
O=C(CN1CCOCC1)N1CCN(C(=O)NCCC(c2ccccc2)c2ccccc2)CC1	24661495	HUEDXOZHZVQKGV-UHFFFAOYSA-N	450.583	2.395	0	40	JEAB	
Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cccc2c1	29328045	NKEKUHUXGCVLOM-HXUWFJFHSA-N	453.520	2.216	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)NC1CCCC1	35286996	CMFQJPPGENXDML-UHFFFAOYSA-N	470.595	2.304	0	40	JEAB	
O=C(CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1)Nc1ccc(CN2CCOCC2)cc1	40149577	BVNURSZTMSGJLP-UHFFFAOYSA-N	476.577	2.466	0	40	JEAB	
COCCN(C(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1)[C@H](C)COC	40157007	RHLROQQFOHUFID-OAHLLOKOSA-N	482.521	2.496	0	40	JEAB	
CC(=O)Nc1cccc2c1CCCN2CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	58227432	JAEMISIGKCNMAW-UHFFFAOYSA-N	474.558	2.070	0	40	JEAB	
O=C1CC[C@@H](N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)C(=O)N1	104185630	NYISZGIAHBMNSH-NSYCYCSQSA-N	480.946	2.238	0	40	JEAB	
O=C(NCCCn1ccnc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	105051743	UYFRZSSCANIDDG-HNNXBMFYSA-N	455.378	2.253	0	40	JEAB	
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC(=O)C(C)(C)C)cn2)C1	114740552	WENIISNHSRPUOW-UHFFFAOYSA-N	485.570	2.116	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222553120	HCFBHBQLHJBJQB-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222915725	MJHVPBIPHMIDKC-HNNXBMFYSA-N	495.985	2.388	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)NCC3(c4ccccc4)CCOCC3)c2)CC1	223270950	KPFDHBJTQMPFBN-UHFFFAOYSA-N	457.596	2.101	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225032290	NSRIEOBOPRJJQF-UIFIKXQLSA-N	455.555	2.280	0	40	JEAB	
CC(C)n1cnc2cc(C(=O)N3CCC[C@]4(CC3)Cc3c(n(C)c(=O)n(C)c3=O)O4)ccc21	257238122	HJRLLHHQPFRJKA-DEOSSOPVSA-N	451.527	2.015	0	40	JEAB	
O=C(C[C@H]1CN(C(=O)CCCn2cncn2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1	257287268	PPFLMZIBFAWHFS-RXVVDRJESA-N	475.977	2.257	0	40	JEAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCCN1CCOCC1	408626160	ZRUDJCMTECHYJV-UHFFFAOYSA-N	496.427	2.088	0	40	JEAB	
O=C(O)[C@@H]1CS[C@@H](c2cc(I)c(O)c(I)c2)N1	408737760	OLDKVRAQAFICGP-CBAPKCEASA-N	477.061	2.390	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N[C@@H]1CCCC[C@H]1C	585139628	SUHSEVVHBSFSMO-HCSLKHAMSA-N	494.560	2.379	0	40	JEAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c[nH]c2ccccc12	3315231	VEWBBSHQKBDQSI-BLVKFPJESA-N	450.900	2.275	0	40	JEAB	
CCc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6821926	QONJXINNTYOOAI-UHFFFAOYSA-N	467.551	2.358	0	40	JEAB	
CCCCCCc1nc(S[C@H](C(=O)NC(N)=O)C(C)C)c2c(=O)n(C)c(=O)n(CCC)c2n1	9959828	HXNCWCSLPDSCJN-INIZCTEOSA-N	478.619	2.335	0	40	JEAB	
O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc2N1	12631123	JYLSXLUAOQPVFJ-UHFFFAOYSA-N	473.536	2.214	0	40	JEAB	
O=C(CNc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12647896	PCAXSHQPHUZGFZ-UHFFFAOYSA-N	496.383	2.165	0	40	JEAB	
C[C@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12867479	BNRNLYDIPZYOPK-HNNXBMFYSA-N	475.596	2.184	0	40	JEAB	
Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1C	13121037	JARIUSIGKDZJLI-GJZUVCINSA-N	495.601	2.277	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1	13127352	XIJBXLVHMBQMNI-UHFFFAOYSA-N	455.584	2.212	0	40	JEAB	
Cc1ccc([C@@H](CN2CCOCC2)NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	13128795	JQXXNTJTHDWFEW-HSZRJFAPSA-N	493.651	2.131	0	40	JEAB	
Cc1cc(O)c2c3c1C(=O)C[C@]1(O)Oc4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)OC5)[C@]31COC2=O	13375374	KHBPWHLZTSXJPH-UIOOFZCWSA-N	490.420	2.368	0	40	JEAB	biogenic
NC(=O)c1nn(CC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c(=O)c2ccccc12	14128890	HSQOUOVNABRXLG-UHFFFAOYSA-N	457.494	2.119	0	40	JEAB	
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1	21871642	YNCXAQQRWSZQHM-UHFFFAOYSA-N	455.524	2.133	0	40	JEAB	
CCN(c1cc(OC)c(OC)cc1C(=O)NCCc1ccc(OC)c(OC)c1)S(C)(=O)=O	22251824	UXOSZDGRTXTNON-UHFFFAOYSA-N	466.556	2.479	0	40	JEAB	
CCOc1ccc(N2C[C@@H](NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1	22664523	VHRFEMNIDFMTQJ-IBGZPJMESA-N	466.538	2.447	0	40	JEAB	
Cc1c(NC(=O)[C@H]2CS[C@H](Cc3ccc(F)cc3)C(=O)N2)c(=O)n(-c2ccccc2)n1C	25462330	ASRISOHBKNGFGC-RTBURBONSA-N	454.527	2.405	0	40	JEAB	
O=C(NCC(=O)N1CCC[C@@H](c2nnc3n2CCCCC3)C1)c1ccc(Br)o1	29056453	YSMFDSUYQDQYQP-CYBMUJFWSA-N	450.337	2.496	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1	30943120	YPJZWSPKKKIMIE-GOSISDBHSA-N	484.914	2.310	0	40	JEAB	
COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1	32776036	SXHIWHRQHMIZCK-WAOWUJCRSA-N	490.578	2.315	0	40	JEAB	
O=C(NCC(=O)N1CCCCC1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1	32928107	KTHCRFRSLFWYBQ-UHFFFAOYSA-N	459.524	2.001	0	40	JEAB	
COc1cccc(NC(=O)COc2ccc(C(=O)NCCCN3CCC[C@@H]3C(=O)N(C)C)cc2)c1	58307619	UXOKERSWGJKWSZ-HSZRJFAPSA-N	482.581	2.385	0	40	JEAB	
CN(CC(=O)N1CCCC[C@H]1CNC(=O)Nc1ccccc1)C1=NS(=O)(=O)c2ccccc21	58322907	MCFKNYGZMMXPLI-SFHVURJKSA-N	469.567	2.270	0	40	JEAB	
COC(=O)c1nc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)sc1-c1ccccc1	72406338	SQIQBYNCHWTNKE-UHFFFAOYSA-N	457.489	2.380	0	40	JEAB	
CCCc1cc(=O)[nH]c(SCC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)n1	96477529	NBRAXJQHZQNGPL-OQLLNIDSSA-N	459.553	2.062	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224347021	LFBICWOVQNZQHU-UHFFFAOYSA-N	474.988	2.490	0	40	JEAB	
CC(C)N1CCN(CC(=O)N2CCC[C@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn23)CC1	257247304	IYJIPUQGTTWBKG-NRFANRHFSA-N	467.618	2.091	0	40	JEAB	
O=C(COc1ccc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1)N1CCCC1	257343347	ZSNNQFASBAXTPX-NDEPHWFRSA-N	478.637	2.447	0	40	JEAB	
CCCCCC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(C)=O)C[C@@H]1CC(C)C	643586357	UUDZUBQXABDVOL-JVNMPXIPSA-N	458.640	2.206	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2C2CCCCC2)cc1	3360445	GFGJWIJLVUQGJM-UHFFFAOYSA-N	484.582	2.414	0	40	JEAB	
O=C(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccc4c(c3)OCO4)CO[C@H]12)c1ccc(C(F)(F)F)cc1	4270543	QANSMBACJKXKJB-ILRDRHFLSA-N	489.410	2.225	0	40	JEAB	biogenic,in-vitro
COC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)n2C)c1	8400820	DLNLPUNNVWHPCE-UHFFFAOYSA-N	499.549	2.280	0	40	JEAB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C	9223591	TUQQQGIAXNQSTE-UHFFFAOYSA-N	484.578	2.305	0	40	JEAB	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc(N2CCOCC2)cc1	9368056	TVFNPUYFDUIWJA-UHFFFAOYSA-N	465.337	2.315	0	40	JEAB	
COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@](C)(c4cccc(-n5cnnn5)c4)C3=O)ccc2c1	9501357	LMGATRGLVAOMRU-AREMUKBSSA-N	499.531	2.250	0	40	JEAB	
CCOc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1	9519759	ZICSXEIWNXAPAV-UHFFFAOYSA-N	485.562	2.311	0	40	JEAB	
CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)s1	9698996	HJWAFFHSAWQMQG-UHFFFAOYSA-N	470.598	2.461	0	40	JEAB	
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	9713704	FGQJUNTZMSHSPP-JOCHJYFZSA-N	495.601	2.440	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(-c3ccc(OCC)cc3)ccc2=O)cc1	9844843	DUAZOJCQXIKJGY-UHFFFAOYSA-N	471.535	2.464	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccc(OC)cc2OC)cc1	10232127	DIVLKKIPBGYILI-HXUWFJFHSA-N	465.466	2.414	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(I)cc2)CC1	10662710	ZJWCFJKBGVMNLG-UHFFFAOYSA-N	475.308	2.043	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1	12178717	XVFZVJGRLWDVNP-OAHLLOKOSA-N	498.561	2.376	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1	12420064	JBWLDRCNVLISHK-LJQANCHMSA-N	490.578	2.459	0	40	JEAB	
NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	12599105	JVQDPONDDDQCMX-HSZRJFAPSA-N	461.543	2.490	0	40	JEAB	
CC(=O)c1sc2[nH]c(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)nc(=O)c2c1C	12685349	RKVHKDUSROWZOC-UHFFFAOYSA-N	486.619	2.491	0	40	JEAB	
Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12911035	NRGKTFNVMLRQHE-IBGZPJMESA-N	499.618	2.070	0	40	JEAB	
Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	13001089	WJQOOKYZBIEGKE-NRFANRHFSA-N	493.589	2.009	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1S(=O)(=O)N1CCCCC1	13011116	FDEIREWPQLASEH-UHFFFAOYSA-N	456.524	2.218	0	40	JEAB	
CCOC(=O)NC(=O)CN1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	13040459	TUBDMXBBMQMDFF-UHFFFAOYSA-N	491.410	2.303	0	40	JEAB	
CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C1=O)O[C@H](C)C2	13164752	CRDUDBPZRQNWFN-DLUDVSRJSA-N	481.505	2.221	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccc(Cl)cc2)cc1	13502916	NMHNSSWAGWFRBM-HXUWFJFHSA-N	494.013	2.251	0	40	JEAB	
O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	14111849	PNRCDQNFPQIVHP-UHFFFAOYSA-N	486.985	2.015	0	40	JEAB	
O=C(COc1ccc(F)cc1)NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	15786559	GHQZJUAPVAXADQ-UHFFFAOYSA-N	455.939	2.126	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	18077748	CBEQSWYDIKCIBV-XZOQPEGZSA-N	496.564	2.241	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)c(Cl)c2)CC(=O)N3)CC1	19821429	ZEZKNWVMQJOSLV-CYBMUJFWSA-N	491.907	2.406	0	40	JEAB	
O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCCN1CCOCC1	20378178	GUWFIPPQUYWAIA-UHFFFAOYSA-N	492.555	2.003	0	40	JEAB	
O=C(COc1ccc(Br)cc1F)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	25046752	CELJLSVIXRAASZ-IBGZPJMESA-N	479.302	2.478	0	40	JEAB	
O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@H](O)COC[C@@H]2CCCO2)CC1	25479943	KRZCQLJABXOTHL-GJZGRUSLSA-N	486.940	2.222	0	40	JEAB	
COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCC(O)CC3)c(=O)[nH]c2cc1OC	57594973	GSHRPXARTZBLCM-OAQYLSRUSA-N	454.531	2.193	0	40	JEAB	
COCc1nnc(NC(=O)Cn2nc(N3CCC(Cc4ccccc4)CC3)ccc2=O)s1	71287133	DRCZOMORDQCVOA-UHFFFAOYSA-N	454.556	2.339	0	40	JEAB	
O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2C[C@@H]3C[C@H](Cc4cccc(=O)n43)C2)CC1	100788807	ZLQSNJDWLHFLQD-QRVLJTFESA-N	490.604	2.147	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223037031	YMFFUQACDIEJDF-LJQANCHMSA-N	461.584	2.323	0	40	JEAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223121346	JKJWBMUNZAETGC-SFHVURJKSA-N	471.579	2.473	0	40	JEAB	
C[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224313730	YAIBGGQDXPHWGH-OAHLLOKOSA-N	481.521	2.192	0	40	JEAB	
Cc1ccc(CSCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224431213	QMXKYZCTSVYVHQ-UHFFFAOYSA-N	464.609	2.444	0	40	JEAB	
CCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1ccc(C)cc1	226048300	QYAXBYIKHUUBJJ-UHFFFAOYSA-N	453.586	2.203	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1	230100457	BIQGOBCGKAQJBD-WOJBJXKFSA-N	450.944	2.242	0	40	JEAB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C	245285905	ZNGRROXWWVADQO-VXIBKDFQSA-N	454.662	2.439	0	40	JEAB	
CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(N3CCOCC3)cc1)C2	257286352	PLGFUWHNXJHNNS-ZRJLEYOISA-N	477.609	2.003	0	40	JEAB	
CNC(=O)c1cccc([C@H]2CN(C(=O)c3cc(C4(C)CCN(C)CC4)nc(C)n3)CCN2C)c1	257318341	VNMREVWWGKYFJI-JOCHJYFZSA-N	464.614	2.257	0	40	JEAB	
COC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409097317	MYIXYKJEXKQQPR-LICLKQGHSA-N	453.451	2.087	0	40	JEAB	
O=S(=O)(Nc1ccc(OCC(F)(F)F)nc1)c1ccc(N2CCCS2(=O)=O)cc1	588627687	XKUPGYIDRWHBNX-UHFFFAOYSA-N	451.448	2.363	0	40	JEAB	
CC(C)=C1NC(=O)[C@H](C[C@@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@H]32)n2c1nc1ccccc1c2=O	1086455188	LCHQPVCRYDVSTJ-MQMJORGGSA-N	485.544	2.151	0	40	JEAB	biogenic
O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc2c(c1)OCCO2	3286765	XAMBAVOKJBXTJQ-UHFFFAOYSA-N	472.475	2.325	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cc(N3CCOCC3)ccn2)CC1)Nc1ccccc1C(F)(F)F	8849408	WKSWKNOZFPYDGZ-UHFFFAOYSA-N	477.487	2.334	0	40	JEAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1F	9284166	JXFHYWJOJYXWAE-VHSXEESVSA-N	455.414	2.101	0	40	JEAB	
O=c1[nH]c(Cn2c(Cn3nnc(-c4ccccc4)n3)nc3ccccc3c2=O)nc2ccccc12	9465800	NHSSNWCIDHPLNM-UHFFFAOYSA-N	462.473	2.383	0	40	JEAB	
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1	9492822	JOBYWAGFYQNSIF-HNNXBMFYSA-N	472.548	2.058	0	40	JEAB	
CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@H]2CC(=O)N(c3cccc(OC)c3)C2)n1	9660375	ZSALHKZWZUSDLT-HNNXBMFYSA-N	450.499	2.217	0	40	JEAB	
O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(F)cc1	9743893	ORTWRQNOUVDJLC-IBGZPJMESA-N	465.522	2.331	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(CN4CCCCC4)cc3)c2)CC1	9846592	SOYNDHVDERIVIJ-UHFFFAOYSA-N	498.649	2.455	0	40	JEAB	
CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2Cl)CC1	10386384	JCOGARVQVCFDQD-AWEZNQCLSA-N	482.368	2.406	0	40	JEAB	
O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	10777899	NWQODKNSJCEERR-KNQAVFIVSA-N	490.553	2.370	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccco1	11614303	HEPHQMDILGMXEP-JKALPCAWSA-N	454.504	2.409	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)NC(=O)N(c3ccc(F)cc3)C2=O)cc1	12364405	JOBWYRDTYQDNAY-KRWDZBQOSA-N	474.392	2.077	0	40	JEAB	
O=C(c1ccc(-n2ccnc2)nc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12520640	HMDJREDKTVFAJU-UHFFFAOYSA-N	476.356	2.177	0	40	JEAB	
O=C(Cc1ccc2c(c1)CCCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12681765	RVNSXKDEUZBZEO-UHFFFAOYSA-N	456.564	2.412	0	40	JEAB	
Cc1cc2oc(=O)cc(COC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)c2cc1C(C)C	12797591	DEUYKCUMDXTCOH-INIZCTEOSA-N	474.535	2.434	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)CC1	12962332	DVVZQXBYWMXRAM-RDJZCZTQSA-N	462.568	2.495	0	40	JEAB	
O=C(N[C@H](CN1CCOCC1)c1ccccc1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	16471647	JDUCZAGMRUUGID-IFMALSPDSA-N	482.606	2.037	0	40	JEAB	
O=C(OCCCn1c(=O)[nH]c2ccccc21)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	19628760	AELHKBLFNAFLCL-INIZCTEOSA-N	468.535	2.124	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)CC1	22247101	NOHTVBMDFMJDKD-HXUWFJFHSA-N	463.531	2.016	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1Cl	22269801	CCADPZIURHNFOV-NRFANRHFSA-N	496.029	2.077	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21)c1cccc(F)c1	22469752	MOIZXQZTODGPEI-OAQYLSRUSA-N	455.515	2.359	0	40	JEAB	
C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2ccc3c(c2)CCO3)CC1	22925400	BEFFDNMSDJHJEI-OAHLLOKOSA-N	454.596	2.415	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)CN2CCCN(S(C)(=O)=O)CC2)c2c[nH]c3ccccc23)cc1	30703502	SOUUQCAEUIGHPK-JOCHJYFZSA-N	484.622	2.392	0	40	JEAB	
CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCCC(=O)N1CCCC1	32716753	IYXKPWPMNBLWBD-MRXNPFEDSA-N	456.406	2.429	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222951585	FDHDOKJCWPOKRA-FQEVSTJZSA-N	489.594	2.167	0	40	JEAB	
Cc1c(N(CC(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	408768812	JWPAWPRWBOJHMY-UHFFFAOYSA-N	456.568	2.452	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1	930467	WVFBBZKFTPIRNT-UHFFFAOYSA-N	492.561	2.171	0	40	JEAB	
Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)cc1	1861721	DLCNECBFTUGERD-QFIPXVFZSA-N	472.423	2.227	0	40	JEAB	
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)CCC(=O)O	3977961	VWQWXZAWFPZJDA-YBVSRZJMSA-N	462.539	2.197	0	40	JEAB	biogenic,in-vitro
Cn1c(=O)c2c(nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)n2Cc2ccccc2)n(C)c1=O	8775393	DJCSETICFBZDOV-UHFFFAOYSA-N	492.967	2.098	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	8790212	PFCVEHICCXMSED-NRGSMNHXSA-N	481.936	2.476	0	40	JEAB	biogenic
CC(=O)OC[C@H]1O[C@@H](Sc2cccc3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8830069	KQXHMDSINZTSAB-PWVUHJLOSA-N	491.518	2.410	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)c(Cl)c1)c1ccccc1	9225891	DVZOVFCWMWHMCJ-OAHLLOKOSA-N	479.986	2.482	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9594106	BCIBKKWRXSTQDF-GBXCKJPGSA-N	469.563	2.060	0	40	JEAB	
CCOCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C1	9614761	STXPYKIGXHYHLM-GOSISDBHSA-N	451.589	2.003	0	40	JEAB	
CCOC(=O)C1=C(CSc2nnc([C@H]3COc4ccccc4O3)n2N)NC(=O)N[C@H]1c1ccco1	9669690	JXCRPOKVIHFKAL-AEFFLSMTSA-N	498.521	2.061	0	40	JEAB	
NC(=O)C1CCN(C(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(Br)ccc32)CC1	9698484	YXJUYPXRCNHFFZ-UHFFFAOYSA-N	491.386	2.155	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCC(F)(F)F	9814106	LSAWUNZKRZQOPB-UHFFFAOYSA-N	457.474	2.131	0	40	JEAB	
COc1ccc(/C=C/C(=O)Oc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCOCC1	10021789	MPHCARCWFDQLBC-YCRREMRBSA-N	471.491	2.385	0	40	JEAB	
CCOC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	10445800	CMSZYLYMRQZUHS-UHFFFAOYSA-N	462.524	2.454	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)[C@H]1Cc2cc(Cl)ccc2O1	12793024	LRELFZKZFAEMRE-OAQYLSRUSA-N	479.986	2.283	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	12857484	OGSUKEPTMCNZKC-ZDUSSCGKSA-N	497.499	2.209	0	40	JEAB	
CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	12921888	STQHDVIVHLNBLT-HXUWFJFHSA-N	453.580	2.380	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3N3CCN(C)CC3)cc2)C[C@@H](C)O1	13037804	QAJFODYHXYAEIV-KDURUIRLSA-N	472.611	2.489	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O	13055715	YINFZCVFQUPPAL-MWTRTKDXSA-N	492.598	2.309	0	40	JEAB	
COc1ccc(C(=O)NCC(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1OC	13100729	QGYSRRIMBYDLFG-UHFFFAOYSA-N	473.507	2.144	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CCOC)CC(=O)Nc2ccc(C)cc2)cc1	13510475	OXPWSRMEZVJCLV-UHFFFAOYSA-N	497.639	2.301	0	40	JEAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1	13690459	AKYDFHZQNCMWOU-GFCCVEGCSA-N	452.510	2.011	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O	14245394	WCGUTRCDAXJCJW-OMXJDXKCSA-N	479.647	2.386	0	40	JEAB	
CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN21	15708670	AKEVKHJHEGNPPP-KSZLIROESA-N	452.024	2.216	0	40	JEAB	biogenic,in-vitro
O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1	17170169	IMCXUYKQUCLDRK-UHFFFAOYSA-N	469.972	2.380	0	40	JEAB	
Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c1	19821008	PEGSQBUROJFMCT-QHCPKHFHSA-N	498.027	2.435	0	40	JEAB	
CCCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1	22851429	RWACMBJPTGJCRD-OAQYLSRUSA-N	470.545	2.450	0	40	JEAB	
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)CC3	23134197	AQZRDXPMQHJAOP-LFPIHBKWSA-N	452.511	2.340	0	40	JEAB	
Cc1nc(COc2ccccc2C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)no1	23693051	ABVAVCFDUSJZJH-UHFFFAOYSA-N	453.474	2.493	0	40	JEAB	
CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N[C@H](C)c1ccc3c(c1)OCCO3)C2=O	23702108	FCRCHKZFAOZPRJ-MAXOOXIKSA-N	473.526	2.069	0	40	JEAB	
Cc1ccccc1CN1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1	23845759	YIQFYIYKBGKORC-QFIPXVFZSA-N	457.596	2.410	0	40	JEAB	
COc1ccc(NC(=O)CN(C[C@H]2CCOC2)C2CC2)cc1S(=O)(=O)N1CCCCC1	40118735	FRZZBJKWXAFSSX-QGZVFWFLSA-N	451.589	2.309	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)CC1	67218702	GQSAXLBDWPYLFK-UHFFFAOYSA-N	475.592	2.331	0	40	JEAB	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N1CCN(CCO)CC1	85875081	QUGNQLRNALLWQF-UHFFFAOYSA-N	471.561	2.101	0	40	JEAB	biogenic
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(N)=O	108954096	GGILLTKOYOXLKZ-JAIQZWGSSA-N	481.530	2.181	0	40	JEAB	
CC[C@H](NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1	223786431	KPZDGSLZABAJJL-IBGZPJMESA-N	454.570	2.132	0	40	JEAB	
C[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223884225	GUHACHSBIXGMQX-INIZCTEOSA-N	496.607	2.285	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225018011	GTDUYOMLEUIIRZ-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	245230054	KVLSWAOUJDUDDR-UPUUWEMXSA-N	468.506	2.484	0	40	JEAB	
CN1CCN(c2ccc(C(=O)N(C)C[C@]3(O)CCN(c4ccnc5cccnc45)C3)cc2)CC1	257319265	VRPCHFQDPRSYPZ-AREMUKBSSA-N	460.582	2.095	0	40	JEAB	
Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)cc1	408616155	WPTHEFFBEAYSIV-FQEVSTJZSA-N	464.566	2.439	0	40	JEAB	
Cc1nc(CN2CC[C@]3(CN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1	585106452	KCGOUMGSDCESOC-RHOLRMCJSA-N	469.611	2.466	0	40	JEAB	
COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2cccnc2)cc(OC)c1OC	715243	WHJGKYMUZBYMGY-ZRGWGRIASA-N	455.389	2.211	0	40	JEAB	
CCc1cccc(C)c1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@H](C)O	3314646	FFFXOELLFRXPEF-VBKZILBWSA-N	468.959	2.420	0	40	JEAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)COc1cc(Cl)c(Cl)cc1Cl	3406490	HQVNXTZWWKJCFM-SNVBAGLBSA-N	457.763	2.177	0	40	JEAB	
CCCCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nc2cc(S(N)(=O)=O)ccc21	4005204	VISCYQMBQPIXRF-UHFFFAOYSA-N	482.628	2.378	0	40	JEAB	
CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](C)CSc2nnnn2-c2ccccc2)CC1	8682629	UJTBNWQANRAKFT-INIZCTEOSA-N	495.613	2.064	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1	9114538	ITDZSKSIGOPYEZ-UHFFFAOYSA-N	473.555	2.182	0	40	JEAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Nc2ccccc2)CC1	9283024	JNSGVKDMZFUHRZ-UHFFFAOYSA-N	473.599	2.493	0	40	JEAB	
O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccc2)CC1	9860373	KNKXGBGCMCHKLE-WOJBJXKFSA-N	456.593	2.329	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3S[C@H]3CCS(=O)(=O)C3)CC2)cc1	9863026	PWOYOGCNKWOQBE-SFHVURJKSA-N	494.660	2.421	0	40	JEAB	
O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	9916169	IZRYRTKEXFQUFK-UHFFFAOYSA-N	450.442	2.436	0	40	JEAB	
O=C(CSc1nnnn1-c1cccc(F)c1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1	9948840	JPJLNUITCRPVLH-OAHLLOKOSA-N	467.573	2.171	0	40	JEAB	
CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9984308	WNAJOBJBZJYKDS-UHFFFAOYSA-N	460.512	2.403	0	40	JEAB	
Cc1ccccc1OC[C@@H](O)Cn1c(SCC(=O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	10386016	DDHYCIHVAWABKB-SFHVURJKSA-N	494.573	2.157	0	40	JEAB	
COc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc(OC)c1OC	12071548	QTNQDFRMXUWIQT-UHFFFAOYSA-N	481.484	2.236	0	40	JEAB	
C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccncc3)CC2)C1=O	12550304	RXWFSVONLHPHTR-SANMLTNESA-N	457.534	2.346	0	40	JEAB	
C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccccn2)CC1	13040579	GEPWKZOKEDZUAG-LJQANCHMSA-N	457.600	2.405	0	40	JEAB	
O=C1NC2(CCCCC2)C(=O)N1CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	13117298	OLWGNLCBKLLZKK-UHFFFAOYSA-N	470.961	2.220	0	40	JEAB	
Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1Cl	13129041	GOJXPRMWVXGUDZ-UHFFFAOYSA-N	453.691	2.067	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccc(CN3CCCC3)cc2)c1	14083679	UOMBYWAZWXJUCX-UHFFFAOYSA-N	486.638	2.299	0	40	JEAB	
C[C@@]1(c2cc3ccccc3o2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O	14128879	LOMYLTCTXOJADT-QHCPKHFHSA-N	469.519	2.421	0	40	JEAB	
Cc1cccc(CN2CCN(C(=O)CN(C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1	14168432	FXCHFDMUZFMWSY-UHFFFAOYSA-N	498.649	2.196	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	14190047	XPJKTWXJICSJAU-UHFFFAOYSA-N	462.579	2.445	0	40	JEAB	
O=C([C@H]1COc2ccccc2O1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1	18005647	FKFBUBOPJXYMNA-GOSISDBHSA-N	466.563	2.348	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)CC1	18968484	VITWXWCRLODLHE-UHFFFAOYSA-N	484.553	2.407	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1=O	22087279	NHABPEDLUFKJCG-QFIPXVFZSA-N	484.559	2.339	0	40	JEAB	
CN1CCN(CCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1	22829862	UWWAMFRQRAFSSW-UHFFFAOYSA-N	483.009	2.428	0	40	JEAB	
Cc1sc2ncn(NC(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)c(=O)c2c1C	24506985	LRSITCLKKHWPDW-NSHDSACASA-N	452.587	2.380	0	40	JEAB	
CC[C@H](C)N(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1	32667911	SLBWESOGMKYIMU-GOEBONIOSA-N	475.596	2.015	0	40	JEAB	
O=C(c1ccccc1Cl)N1CCN(CC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)CC1	35362748	DGENSPGOCRFWIH-KRWDZBQOSA-N	496.054	2.375	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCC[C@@H]2CCCC[C@@H]21	35380314	BBMOHIJGTCNKCI-FPOVZHCZSA-N	477.627	2.335	0	40	JEAB	
CCCCNS(=O)(=O)c1cccc(NC(=O)[C@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c1	40013523	XFISJCMIRTVTSF-HXUWFJFHSA-N	492.623	2.467	0	40	JEAB	
COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN([C@@]1(C)CCS(=O)(=O)C1)CO3	61966219	BJXOXQRAEWDZSQ-FQEVSTJZSA-N	455.916	2.199	0	40	JEAB	
CN1C(=O)N(C2CCCCC2)[C@@H]2O[C@@H]([C@H]3O[C@@H]4[C@@H](O3)N(C3CCCCC3)C(=O)N4C)O[C@H]21	102754641	MGAMHFAZKYARCL-YRYYUTHUSA-N	450.536	2.437	0	40	JEAB	
C[C@H]1CN(C(=O)C2CCN(CN3C(=O)N[C@@](c4ccccc4)(C(F)(F)F)C3=O)CC2)C[C@@H](C)O1	106184936	QUELFUTYDNFQMT-ZMPRRUGASA-N	482.503	2.301	0	40	JEAB	
CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccnc2)[C@H]31	169678321	BHTSHVJHWUBXDJ-HMHPZVNXSA-N	485.587	2.414	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224021158	VOXQBMQEKYJEBZ-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224996799	MBSDEDMLJYUYER-LJQANCHMSA-N	490.626	2.252	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1	225716207	OKGPETOPCMVZSZ-GFCCVEGCSA-N	466.466	2.494	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1Cl	408561844	VXNXFHIQBXNTBC-ZDUSSCGKSA-N	456.948	2.392	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c(OC)c1	408620195	NGSQGBFRMMFAGE-QGZVFWFLSA-N	491.566	2.017	0	40	JEAB	
Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)Cc4c(C)[nH]c5ccnn5c4=O)CC3)n2)cc1	517798602	ZBDACMGSAJXZFX-QGZVFWFLSA-N	461.526	2.137	0	40	JEAB	
C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCNC(=O)c1nc2ccccc2s1	524732762	ZTEBHYPEVFKRPZ-IJRIMCCZSA-N	450.520	2.252	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2ccccc2C)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1	1615158821	GJERDIYLHZEOPE-SDHOMARFSA-N	476.614	2.025	0	40	JEAB	
O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1	2110780	GAEKFQZLPDRKLJ-WGDIFIGCSA-N	468.550	2.320	0	40	JEAB	biogenic
CCCCCn1nc(C(=O)N(CC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O	3411019	MGFLVSYFMUWHQW-UHFFFAOYSA-N	468.558	2.486	0	40	JEAB	
CCC[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	4355815	WEKOQKBWFZBHTC-RXVVDRJESA-N	495.573	2.190	0	40	JEAB	
COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)cc1	6529810	PRHWOSPTOHXSBT-UHFFFAOYSA-N	458.522	2.467	0	40	JEAB	
CC1CCN(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)CC1	6577070	ZLVOCUBIKSBAIQ-UHFFFAOYSA-N	474.974	2.239	0	40	JEAB	aggregator
CCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	8791493	UOMKLZQLHJLXKU-BBWFWOEESA-N	466.567	2.349	0	40	JEAB	biogenic
CCN(C(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccco1)[C@H]1CCS(=O)(=O)C1	9054348	VMNWAHWDIUPMHE-RDJZCZTQSA-N	475.596	2.498	0	40	JEAB	
COc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1	9382034	IBWIFUGFTBDTRP-UHFFFAOYSA-N	482.497	2.113	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)Nc1ccccc1F	9418689	LDOPIMIAQCGPFL-ZDUSSCGKSA-N	491.570	2.375	0	40	JEAB	
CC(=O)Nc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1	9518266	ZMSFOIVCOPTWNM-UHFFFAOYSA-N	459.459	2.121	0	40	JEAB	
CC(C)CN(C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1	9637498	ZMYGYDYCKOETRT-BKMJKUGQSA-N	497.617	2.348	0	40	JEAB	
CCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(OC)cc3)CC2)cc1	9850284	CDCIXBCDXDLUHE-UHFFFAOYSA-N	489.536	2.345	0	40	JEAB	
CC(=O)N[C@@H]1[C@@H](Oc2ccc(Cl)cc2Cl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9974871	XPAAADFOPLSXHD-OMZCGLGVSA-N	492.308	2.028	0	40	JEAB	
CCn1c(CSc2ncnc3c2cnn3C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	11494736	HHTXSTPIBSHVJV-UHFFFAOYSA-N	473.584	2.046	0	40	JEAB	
COCCN(C(=O)CNc1c(C)cc(C)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	11723263	VUYDEOMAHAOMCQ-UHFFFAOYSA-N	451.955	2.137	0	40	JEAB	
O=C(COc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1	11964175	XLDWWIJXSDJLAR-UHFFFAOYSA-N	471.514	2.144	0	40	JEAB	
C[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C[C@@H](C)O1	12532184	WETBGSZZZZVKFD-OKILXGFUSA-N	470.555	2.361	0	40	JEAB	
O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12538363	OVIZYTYJTCAAMQ-UHFFFAOYSA-N	471.992	2.465	0	40	JEAB	
O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccco1	12641234	DKGFBFUTKQSWQM-PZJWPPBQSA-N	454.527	2.099	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)C1=O	12850870	IIOLJTSTKRMCJW-JOCHJYFZSA-N	462.428	2.358	0	40	JEAB	
O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccc(S(=O)(=O)N2CCOCC2)s1	12908061	HOQZQDIZFQPONF-UHFFFAOYSA-N	495.667	2.108	0	40	JEAB	
CCOc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C	15880400	NWGDHZMMBDTJFS-UHFFFAOYSA-N	452.389	2.340	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)cc1	15884116	IMYQUSHMBORZNN-UHFFFAOYSA-N	465.539	2.038	0	40	JEAB	
Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c12	19822771	AAWIDKDTDAEJBK-NRFANRHFSA-N	458.628	2.414	0	40	JEAB	
Cn1cc2c(n1)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(Br)cc1	21359082	NVTPEECVEQKCJL-UHFFFAOYSA-N	468.311	2.346	0	40	JEAB	
CS(=O)(=O)CC[C@H](C(=O)OCc1cc(Cl)c2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O	21599061	TWKWIJXLUHUEMO-QGZVFWFLSA-N	493.921	2.254	0	40	JEAB	
CC[C@H](C)N(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1	22357611	WPHAFEBORAAMKN-ZWKOTPCHSA-N	492.667	2.368	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1ccco1	24013565	ZGOOCHQHAKMQLX-WOJBJXKFSA-N	495.488	2.315	0	40	JEAB	
COc1cc2ncn(CCC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c(=O)c2cc1OC	32073487	PNQHVQAYFYRPIH-UHFFFAOYSA-N	488.547	2.456	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	32738636	KUVKRWVEEXINPT-QFIPXVFZSA-N	468.535	2.122	0	40	JEAB	
O=C(NC1CCCCCC1)C1CCN(c2ncccc2S(=O)(=O)N2CCOCC2)CC1	33301066	FXJRASXPRWRBNK-UHFFFAOYSA-N	450.605	2.158	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccccc4)nc23)CC1	35425931	HSUDHSWKTXBBBU-UHFFFAOYSA-N	474.521	2.462	0	40	JEAB	
COC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1	57414579	KSXKTMZUVFTSAW-FQEVSTJZSA-N	474.558	2.465	0	40	JEAB	
COc1ccc(CCNC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1	62734776	QTXPAWDATLUXTO-UHFFFAOYSA-N	481.984	2.375	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](NCCCN3CCN(Cc4ccccc4)CC3)C2=O)cc1	101813787	KBGUWUKHCQBUTL-DEOSSOPVSA-N	478.593	2.293	0	40	JEAB	
Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	216410075	NHHFNIPFKPLOGD-UHFFFAOYSA-N	461.525	2.210	0	40	JEAB	
C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	222739727	OZLCPICQRYFXQQ-MRXNPFEDSA-N	451.976	2.265	0	40	JEAB	
COc1cccc(OCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1	223695037	HUSNEOVNDYEIER-UHFFFAOYSA-N	457.346	2.419	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCC(N)=O)N[C@@]23C(=O)Nc2ccc(Cl)cc23)c1	230028101	QUHJTUQGXNKLPX-AXBCGAQBSA-N	472.929	2.387	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@H](Oc2cccc3ccccc23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	253612454	QQTKBTJDLPNOOS-LKTXNROYSA-N	474.462	2.302	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CN2C[C@]3(NC(C)=O)CN(C)CC[C@@H]3[C@H]2c2ccccc2)cc1	257301282	RXTHZAUYKNTVDX-LGPLSSKUSA-N	463.582	2.467	0	40	JEAB	
O=C(NC[C@@]1(O)CCN(c2ccnc3ccncc23)C1)c1ccc(OCCN2CCCC2=O)cc1	257343075	ZRJVQMAEUYNKEZ-SANMLTNESA-N	475.549	2.002	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c(OC)c1	408653081	HTKICMCKLNJMFR-AWEZNQCLSA-N	475.885	2.032	0	40	JEAB	
COc1ccc(NC(SCC(=O)NCc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409378811	RXINDLXAQLFVKR-UHFFFAOYSA-N	468.535	2.419	0	40	JEAB	
NC(=O)Cc1csc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)n1	604418608	GNPOUDFCCLVPND-HXUWFJFHSA-N	461.503	2.315	0	40	JEAB	
C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)CCOc1cccc(F)c1)CC2	643564108	JJHJQWSUCZUWHL-SFHVURJKSA-N	463.550	2.025	0	40	JEAB	
COc1ccc(CCNC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1	3430691	TZSQTYWLULTHNF-UXBLZVDNSA-N	460.552	2.097	0	40	JEAB	
CCn1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)c2ccc(C)nc21	4162348	XZYKQUVTEKYCLH-UHFFFAOYSA-N	498.561	2.305	0	40	JEAB	
CCCn1c(SCC(=O)Nc2ccc(NC(=O)CC)c(C)c2)nc2c1c(=O)n(C)c(=O)n2C	6162564	QKDGVSYZFWTQEG-UHFFFAOYSA-N	472.571	2.231	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	6545334	XIKPLSPYVNBTMY-SQWSFHKJSA-N	454.504	2.409	0	40	JEAB	
Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1cccnc1	9220315	KMNRBLACFITZTB-UHFFFAOYSA-N	475.534	2.380	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1	9464272	WQUBIWCZYHNQBW-UHFFFAOYSA-N	466.947	2.381	0	40	JEAB	
CCN(C(=O)CN1CCC[C@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9671894	QHYVPMIFQFHTLI-KRWDZBQOSA-N	453.568	2.419	0	40	JEAB	
CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1	9707629	FWXGKYKMMROESJ-UHFFFAOYSA-N	476.536	2.177	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccc4c(c3)OCO4)o1)n2C	9731578	HREPRQZSKSKYLS-UHFFFAOYSA-N	456.484	2.294	0	40	JEAB	
Cc1sc2ncn(CC(=O)Nn3cnc4ccc(Br)cc4c3=O)c(=O)c2c1C	12793755	CTUHGDDYIVKJDC-UHFFFAOYSA-N	460.313	2.318	0	40	JEAB	
COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1)C(C)C	12867647	FBHIWKOAZFZGAX-UNMCSNQZSA-N	460.619	2.064	0	40	JEAB	biogenic
CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1	12867786	CTNPNIYAQSYEGK-NTKDMRAZSA-N	487.578	2.215	0	40	JEAB	
CC(=O)c1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)OCO2	13102355	OSXBWRTWRTYOTA-UHFFFAOYSA-N	485.562	2.052	0	40	JEAB	
C[C@@H](NC(=O)C(=O)NCCN1CCN(C(=O)c2ccccc2Br)CC1)c1ccccc1	13590471	LWXOVFNHVCACBY-QGZVFWFLSA-N	487.398	2.201	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(-n4cccn4)cc3)c2)CC1	14644189	SVDHZEYUVADOIC-UHFFFAOYSA-N	468.535	2.082	0	40	JEAB	
COC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)cc1	15024110	HHGKDXIAEWRMIU-FQEVSTJZSA-N	453.470	2.139	0	40	JEAB	
COc1ccc(C(=O)N2CCN(CCOc3cccc(CN(C)C[C@H]4CCC(=O)N4)c3)CC2)cc1	15069212	DDMZPDNDJPOUPX-HSZRJFAPSA-N	480.609	2.242	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1C	15884170	JIPCVPWUSJPKCN-UHFFFAOYSA-N	467.530	2.477	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1	17207607	QFXMMRSDFSBGNR-UHFFFAOYSA-N	491.517	2.117	0	40	JEAB	
CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NCc3nnc4ccccn34)c2)S1	18124031	UCZDAHLDTMGAHX-KRWDZBQOSA-N	479.566	2.328	0	40	JEAB	
CCCN(C(=O)COC(=O)COc1ccc(CC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	18287193	LGINUVYOHGNNKJ-UHFFFAOYSA-N	494.548	2.095	0	40	JEAB	
COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1Cl	19819827	JURIRWQCDLBICE-KRWDZBQOSA-N	454.932	2.429	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)Oc2ccc(Cl)cc21	19932520	UMIFHUQTVUDCKP-LJQANCHMSA-N	453.923	2.355	0	40	JEAB	
COc1ccc([C@@H](CC(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)NC(C)=O)cc1	21131724	RPAQYANKMQNVAS-HSZRJFAPSA-N	452.555	2.482	0	40	JEAB	
CCn1c(=O)c(C(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O	21540445	ONNGDZIYTNRRMF-NTEUORMPSA-N	487.604	2.174	0	40	JEAB	
O=C(c1csc(-c2ccccc2)n1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	24962630	WSLBVUQKTHJPGP-UHFFFAOYSA-N	499.618	2.188	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2ccc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc2)CC1	25009151	BXTXADDJMFUQKE-UHFFFAOYSA-N	469.567	2.134	0	40	JEAB	
O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1	25105610	OTBBQZFUADWMAK-MRXNPFEDSA-N	491.957	2.047	0	40	JEAB	
CC1(C)Cc2nc3c(cc2CO1)c(=O)n(CCO)c(=O)n3CC(=O)c1ccc(Br)cc1	27826443	NTFJPBXAKHOJEK-UHFFFAOYSA-N	488.338	2.047	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CNc2cccc(S(C)(=O)=O)c2)c1	29942058	IFGWYCXQNSFALQ-UHFFFAOYSA-N	453.586	2.480	0	40	JEAB	
O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3cccc(Br)c3)c2)C1	31773041	ZXXDMZZZHHXTEI-INIZCTEOSA-N	494.410	2.211	0	40	JEAB	
Cn1ncc2c(N3CCN(C(=O)[C@@H]4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)CC3)ncnc21	32898875	JNEMQFORZYZUOF-CQSZACIVSA-N	473.459	2.084	0	40	JEAB	
Cc1ccc(Br)cc1S(=O)(=O)NCCCN(Cc1cccnc1)S(C)(=O)=O	32925393	YKGJZYKXWRDKNG-UHFFFAOYSA-N	476.418	2.283	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1)N1CCOCC1	36391025	RLFXRZLZZSKYKF-UHFFFAOYSA-N	465.579	2.217	0	40	JEAB	
O=C(CCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(N2CCCC[C@@H]2CCO)nc1	40150257	GMSLNPCUUUIYEC-LJQANCHMSA-N	481.018	2.461	0	40	JEAB	
CCOC(=O)C1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2CCOC)CC1	57608688	CJGLOZOOBUPILX-NRFANRHFSA-N	468.558	2.142	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1OC	101165705	DMYMRBUWHAYZSQ-ROUUACIJSA-N	488.298	2.398	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222604033	ZQTUKUINOKRUQC-CQSZACIVSA-N	485.965	2.417	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223130374	PXUIJEFTOTYEHE-KRWDZBQOSA-N	463.943	2.038	0	40	JEAB	
Cc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1C(=O)N(CC(=O)O)C(=O)[C@H]31	253433675	FBFLAKLJZPCBTA-TYSBDENASA-N	456.545	2.303	0	40	JEAB	
CN(C)c1cc(N2CCC[C@@](O)(CNCc3ccc(OCCCN4CCCC4=O)cc3)C2)ncn1	257249575	JIYZTZVRVKKZHD-AREMUKBSSA-N	482.629	2.055	0	40	JEAB	
CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1	257255056	KFXSHROATHMOQF-AREMUKBSSA-N	468.573	2.120	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OC)c1	408659216	MICOXUULDWZESY-IFCUIPEHSA-N	456.495	2.017	0	40	JEAB	
CC(=O)OC[C@@]1(CC(=O)N2CCOCC2)CCCN1C(=O)COc1cc(C)nc2c(C)cccc12	643587097	UJMCDHCBQQVFED-SANMLTNESA-N	483.565	2.404	0	40	JEAB	
Cc1ccccc1CN1CCC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548890299	OEQRTZFQQNDLGM-YADHBBJMSA-N	499.633	2.052	0	40	JEAB	
CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccc(Br)cc2)CC1	717794	RRYSBYJQCSNXIR-UHFFFAOYSA-N	474.359	2.315	0	40	JEAB	
Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc12	3248208	ATICYINHNXEQPD-UHFFFAOYSA-N	477.473	2.460	0	40	JEAB	
CCC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	6501040	ZGUUTNQCSAQQSK-HNNXBMFYSA-N	487.582	2.423	0	40	JEAB	
O=C(NCc1nnc2ccccn12)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	9245890	JKIGRKKYZYOWCM-UHFFFAOYSA-N	484.401	2.270	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	9254176	ORKPHJJRHUDXJT-OAHLLOKOSA-N	495.517	2.040	0	40	JEAB	
C[C@@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2cncn2)cc1	9448658	YHBYUUJPWCJTKX-OXQOHEQNSA-N	455.540	2.216	0	40	JEAB	
NS(=O)(=O)c1cc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)ccc1Cl	9463294	ZCLMRTPCGITYMU-UHFFFAOYSA-N	472.704	2.115	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)C(F)F)cc3)CC2)cc1	9509470	AOJXOEQZIQRWKO-UHFFFAOYSA-N	458.508	2.138	0	40	JEAB	
O=C(COC(=O)Cc1cn2ccsc2n1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9702649	FDYABTXVORETIY-UHFFFAOYSA-N	462.553	2.295	0	40	JEAB	
Cn1c(=O)c2c(nc3n2CC(c2ccc(F)cc2)=NN3CC(=O)c2ccc(Cl)cc2)n(C)c1=O	9707563	UYFKPRFJMKAWBP-UHFFFAOYSA-N	480.887	2.333	0	40	JEAB	
C[C@@H](OC(=O)c1nn(-c2ccccc2)c2c1CCC2)C(=O)Nc1cccc(S(N)(=O)=O)c1	12770241	MJUZAYOCTPZXGE-CQSZACIVSA-N	454.508	2.192	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1	13148374	XQLDUDJUIOWXBD-UHFFFAOYSA-N	456.952	2.174	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC(C)(C)C)C(C)C)cc1	13502894	OKGZXSHMOVPHNN-WIYYLYMNSA-N	467.632	2.220	0	40	JEAB	
CC(C)[C@H](C(=O)NC(C)(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13503081	JGANWZJCCOXPBD-YLJYHZDGSA-N	471.595	2.051	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccccc1OC	13552506	MWJMXDNFEKYKCZ-VXKWHMMOSA-N	450.539	2.219	0	40	JEAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc3nnn(OCC(=O)N[C@@H](C)CCc4ccccc4)c3c2)C1	14735298	DHXSGBIQHNTJGT-OALUTQOASA-N	485.610	2.418	0	40	JEAB	
O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2ncccn2)CC1	17299687	RSMWUSQPHOTHGN-UHFFFAOYSA-N	455.515	2.308	0	40	JEAB	
COc1ccc(N2C[C@@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1	20249017	RVIDHIKHLRYNSX-AWEZNQCLSA-N	472.548	2.480	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)c2occc2CS(=O)(=O)c2ccccc2)s1	22131148	FOTHNLAGFAVEOG-UHFFFAOYSA-N	468.578	2.495	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C(=O)N1CCc1ccccc1	25307682	ZELOTOJOKZXBSM-HXUWFJFHSA-N	479.961	2.156	0	40	JEAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCN(Cc3ccccc3)CC2)cc1C	28210111	BWGQRSABYJFFQJ-NRFANRHFSA-N	471.579	2.028	0	40	JEAB	
CCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1cc(F)ccc1OC	39986383	XPLMVKYXAIKGAI-UHFFFAOYSA-N	484.502	2.287	0	40	JEAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)nc2sc(-c3ccccc3)nn12	41077612	FLIXTLHVSSECFV-UHFFFAOYSA-N	467.576	2.325	0	40	JEAB	
O=C(NCC1CCN(Cc2ccsc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	43972110	ACMKTXSAENCEAP-UHFFFAOYSA-N	463.625	2.411	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2c1	100792740	PZZBPKXEDYSWOH-ZEUIUJOJSA-N	478.505	2.378	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222383512	WVDMAJAJKYWWEW-HXUWFJFHSA-N	474.627	2.388	0	40	JEAB	
CCOCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222708104	VEDFPMSMSKVWAQ-NRFANRHFSA-N	489.638	2.408	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222903091	WPMOQNGPCAYREJ-SFHVURJKSA-N	489.594	2.167	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223088174	DSOCCVZAILXBEC-FQEVSTJZSA-N	489.594	2.086	0	40	JEAB	
COC(=O)[C@H](C[C@]1(O)c2ccccc2N2C(=O)[C@H](CC(C)C)N[C@@H]21)n1cnc2ccccc2c1=O	248203242	XSMFFOWECZCAFL-ZHBFVTLJSA-N	476.533	2.079	0	40	JEAB	biogenic,in-vitro
CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCN3CCOCC3)CC2=O)cc1	408580145	QGKOGKXDPULBLB-NRFANRHFSA-N	494.592	2.068	0	40	JEAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1	408617516	GTWKHKBKDSPNKB-IBGZPJMESA-N	473.551	2.203	0	40	JEAB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)c1	408658206	QHOINDJQMHBBPT-CQSZACIVSA-N	475.885	2.032	0	40	JEAB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5ccc6c(c5)OCO6)CO[C@H]34)n2)cc1	5413188	QCYJAQKSSHIADX-BZRIBIQUSA-N	476.489	2.258	0	40	JEAB	biogenic,in-vitro
CCc1ccccc1NC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21	9410149	HVVIDEQJLJUTHO-UHFFFAOYSA-N	454.552	2.438	0	40	JEAB	
COc1cccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	9493771	BUUIMWRCLAWAPT-QGZVFWFLSA-N	474.583	2.377	0	40	JEAB	
COc1ccc(CNC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1	9505844	XIDDXOKPPSDDFP-UHFFFAOYSA-N	469.567	2.213	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)NC1CC1	9586381	DGUSTUMONAZBBX-UHFFFAOYSA-N	485.562	2.161	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2cc[n+]([O-])cc2)sc(C(=O)N(CC)CC)c1C	9612708	UMQQKLJORAYWJZ-UHFFFAOYSA-N	463.512	2.144	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2ccccc2OC)cc1	9745707	BRBDYRDMJNSFQV-QGZVFWFLSA-N	475.567	2.392	0	40	JEAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1)c1ccc(F)cc1	12490820	XEYGXNROJQRBSS-NVXWUHKLSA-N	458.519	2.080	0	40	JEAB	
COc1ccccc1OCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	12532640	LXNVUTZGOJQDRU-UHFFFAOYSA-N	482.518	2.474	0	40	JEAB	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	12660148	QLXOMMQGDJICAR-GMAHTHKFSA-N	494.548	2.347	0	40	JEAB	biogenic
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2ccc(-n3cccn3)nc2)c(=O)[nH]c1=O	12854898	LMNSIZVRVQZEBT-UHFFFAOYSA-N	489.536	2.355	0	40	JEAB	
COc1cccc(C(=O)N2CCC(NC(=O)[C@H](Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)c1	13085404	KJWBSSYWYUDHLQ-QFIPXVFZSA-N	483.565	2.181	0	40	JEAB	
CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc21	13163905	DUNHRAKSNDNKSV-UHFFFAOYSA-N	491.635	2.379	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1	14168191	QFVPYBLUUMGQQC-QGZVFWFLSA-N	496.632	2.239	0	40	JEAB	
Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2nc(C)cs2)c1	17026670	ZRSFAZICVLMHOO-UHFFFAOYSA-N	483.579	2.347	0	40	JEAB	
C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)C[C@H](C)O1	20235307	OSLVPGRJJBQZLL-STQMWFEESA-N	466.369	2.398	0	40	JEAB	
O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	21108689	UDNYJLRUJGRYLL-UHFFFAOYSA-N	459.553	2.223	0	40	JEAB	
O=C(NCc1nnc2ccccn12)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1	22382221	MKCTZGFPDXABEK-INIZCTEOSA-N	478.372	2.351	0	40	JEAB	
COc1cc(N2C[C@H](C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)CC2=O)cc(OC)c1OC	23110178	XSBFFVOOQWSMLJ-OAHLLOKOSA-N	491.566	2.263	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)c2cccs2)CC1	24992607	IKPNYWCETOOVBT-UHFFFAOYSA-N	491.513	2.300	0	40	JEAB	
CCC(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	26841532	UKWLZBCJIHPMCC-FIXISWKDSA-N	451.807	2.364	0	40	JEAB	biogenic
CC1CCN(C(=O)[C@@H](C)OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc3nsnc23)CC1	32910227	MQEVATNFMBWUOM-WBVHZDCISA-N	480.612	2.425	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	35355022	OQXCJKOIDXUFDN-OAQYLSRUSA-N	489.569	2.267	0	40	JEAB	
COCCn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	57640432	HUIFRFLLVNEKQR-UHFFFAOYSA-N	494.552	2.389	0	40	JEAB	
O=C1CN(Cc2ccc3c(c2)OCO3)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	63376257	GOPODKDBPFWGEQ-IAGOWNOFSA-N	479.352	2.192	0	40	JEAB	
O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)NCc1ccc2c(c1)OCO2	67197337	BEULLSZUIINLPC-UHFFFAOYSA-N	482.294	2.366	0	40	JEAB	
CCOC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	95115760	XMLXGBKNGMFWHC-FAWUNYRSSA-N	475.545	2.288	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccccc5C)CC4)c3CO2)cc1	97943579	ANEKKGIYKBBUAV-JOCHJYFZSA-N	461.522	2.465	0	40	JEAB	
CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@@H]32)cc1	101169954	OSJCHLQUFQZYBX-VQTJNVASSA-N	453.455	2.034	0	40	JEAB	
Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)N1CCN(Cc2cccc3cccnc23)CC1	108105714	MNCCWYGGRRFFNH-UHFFFAOYSA-N	471.565	2.270	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222512840	YHBLRBAQVPXNGL-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
COc1cc(CNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc(OC)c1OC	223243515	QIEBHXMGQRVXHB-AWEZNQCLSA-N	452.529	2.192	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224248779	OQACODWNEWZWLQ-IBGZPJMESA-N	457.552	2.083	0	40	JEAB	
COc1ccc(N(CCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1	224328745	GJQXBAVBGOFNKQ-UHFFFAOYSA-N	469.585	2.276	0	40	JEAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(F)cc1	408664264	ZEBNQQLFWBEEEO-CYBMUJFWSA-N	478.274	2.263	0	40	JEAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(N4CCOCC4)o3)c2=O)=N1	409031000	GERQXXOKDVSBGB-ZHFOUCBBSA-N	479.558	2.228	0	40	JEAB	
NC(=O)[C@H]1CCCN(Cc2cccc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccnc3)c2)C1	521734694	ULJFMNLMSKZPBU-UIOOFZCWSA-N	499.615	2.436	0	40	JEAB	
C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1cc(C2CC2)nn1-c1ncccn1	521763101	UDMSUYFPYPRCKU-DEOSSOPVSA-N	457.494	2.477	0	40	JEAB	
NC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)N2CCN(Cc3nc(O)c4ccccc4n3)CC2)c1	620417734	WTPUQQSDPMWEQA-QFIPXVFZSA-N	489.580	2.135	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)Cc1ccccc1)C2	1549168127	TYVMGWTUKLFELE-VWLOTQADSA-N	474.605	2.232	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	927874	QEYXFBMSDUUODC-UHFFFAOYSA-N	492.536	2.297	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)cc1	3415909	VDCSOZMQKPZBKB-OAQYLSRUSA-N	462.524	2.251	0	40	JEAB	
C[C@@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C[C@@H]2CCCO2)C1	6283157	MBAZTGAUPXLYDG-ZWWNWMABSA-N	466.542	2.286	0	40	JEAB	
C[C@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccccc1-c1ccccc1	8719288	LWUSFRKAVFKZPW-WMZOPIPTSA-N	483.546	2.389	0	40	JEAB	
O=C(COC(=O)c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9096851	MAKDHMQIKFHXEL-UHFFFAOYSA-N	491.541	2.242	0	40	JEAB	
CN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9255338	NWAYPPYSMOKMEU-IBGZPJMESA-N	450.495	2.002	0	40	JEAB	
NC(=O)c1ccc(-c2nnn(CC(=O)Nc3ccccc3C(=O)NCc3ccccc3)n2)cc1	9576170	DVHHWIOOWPWQRO-UHFFFAOYSA-N	455.478	2.008	0	40	JEAB	
O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccncc1	9715304	ZDPFAFMGTCBHGX-GOSISDBHSA-N	464.975	2.101	0	40	JEAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCOCC3)nc2)cc1	11129900	ZGZQEBZQRKRTOP-SFHVURJKSA-N	458.584	2.411	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1	13038195	WPAUTAIOICUDKJ-BFUYEIMKSA-N	469.563	2.442	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1	13109652	CTZIJYGVPUQJBU-QGZVFWFLSA-N	477.970	2.348	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)N1CCC(C(=O)OC)CC1	13623598	LXVBMRYXANFEOU-QRQCRPRQSA-N	499.564	2.306	0	40	JEAB	
Cc1sc2ncnc(N3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cn4)CC3)c2c1C	14321863	TXSIJJSXDOLFEN-UHFFFAOYSA-N	474.612	2.051	0	40	JEAB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1	14640525	YBDRGBWHTNPKKD-HXUWFJFHSA-N	498.557	2.350	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=CC=NN2[C@H]3C(=O)c2ccc(OC(C)=O)cc2)cc1	17720382	LNYWTMYBPVNJNB-MYGLTJDJSA-N	459.458	2.217	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(Cl)cn3)CC2)cc1OC	21583835	WQMQQEAFUZKHSH-AWEZNQCLSA-N	468.963	2.086	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NNS(=O)(=O)c2ccccc2C(F)(F)F)nc1	23216701	INSUUDYIGMSLSR-UHFFFAOYSA-N	452.480	2.436	0	40	JEAB	
Cc1cc2nc(C)c(CCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(C)n2n1	23542795	GDVRSWBIMIOJPM-JOCHJYFZSA-N	463.538	2.098	0	40	JEAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCN(C(=O)C(C)C)CC3)C2=O)cc1	23881930	FZJFVNOYAGWGDZ-UHFFFAOYSA-N	480.565	2.257	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	26190923	MLHJQJVARWVQFD-OAGGEKHMSA-N	478.537	2.004	0	40	JEAB	
O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1	33019853	JWCBTSYCKOPEFC-UHFFFAOYSA-N	478.490	2.122	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(C)ccc4C)c(=O)c3s2)C1	33141295	MSTSVEGUQINQCU-MRXNPFEDSA-N	468.583	2.461	0	40	JEAB	
O=C(C1CCN(Cc2nc(-c3ccccc3)no2)CC1)N1CC(=O)N(CCc2ccccc2)C(=O)C1	40926788	JPXHHMOXRRDJCS-UHFFFAOYSA-N	487.560	2.389	0	40	JEAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1	54200994	LOSGGOQCAFSTHP-SFHVURJKSA-N	453.358	2.198	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@H]3CCCO3)C[C@@H]3CCCO3)cc2c1	57607979	JJVPKXUHQKUODZ-LEWJYISDSA-N	468.558	2.274	0	40	JEAB	
CCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc(OC)cc3)C(=O)/C=C/C(=O)O)C2=O)cc1	100241054	JXGRDOYDQFDWJJ-DRUFCSCSSA-N	452.463	2.395	0	40	JEAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31	100584408	XPYPCAVHRVTFLO-MSXXSLDFSA-N	460.508	2.133	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccs1	100922415	YIMRWTWFPZWXIE-LJVIWSBSSA-N	462.574	2.446	0	40	JEAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101174994	PBKBQPGPUJJZBR-RYCULTNHSA-N	485.587	2.060	0	40	JEAB	
COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)N[C@@]1(C)CCS(=O)(=O)C1)CC2	104860181	KUUVHLYNGFCRHW-VXKWHMMOSA-N	464.609	2.406	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	105344611	IHFQYUPHFZQLSY-FRGLDDCUSA-N	457.889	2.089	0	40	JEAB	
COc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	225679109	UHEHAMPBCMICEV-QGZVFWFLSA-N	487.578	2.172	0	40	JEAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccncc4)c(=O)n32)cc1OCC	408938694	RYUSRBOVHBYZLI-OCBOALCKSA-N	465.531	2.211	0	40	JEAB	
CC(C)C[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@H](CC(C)C)C(=O)N1C	643578671	FIOUOLJDEHTLDM-UHOSZYNNSA-N	461.559	2.056	0	40	JEAB	
COc1c2c(c(C)c3c1[C@@H](O)[C@H]1[C@](C)(C[C@@H](O)[C@@]4(O)C(C)(C)OC(=O)CC[C@]14C)O3)COC2=O	1772591528	CUNPJMRNOPWCFF-OWELDJQHSA-N	476.522	2.092	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(C2=C[C@H](c3ccc(Cl)cc3)n3nnnc3N2)cc1)C(=O)O	2631614	OYTJNWCCLBKYRN-PIGZYNQJSA-N	460.903	2.134	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3)[nH]c2=O)cc1OC	2712596	CFZJKKTWOYOFCE-UHFFFAOYSA-N	455.496	2.352	0	40	JEAB	
O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc2c(c1)OCO2	3318351	NNYYTGWRPGMYKV-UHFFFAOYSA-N	466.537	2.376	0	40	JEAB	aggregator
COCCN(C(=O)c1cc2c(s1)CCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3528568	CMOVZMMDCRDEES-UHFFFAOYSA-N	454.552	2.401	0	40	JEAB	
O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	8791789	USFKNIMTAXUHHL-RTWAWAEBSA-N	460.490	2.059	0	40	JEAB	biogenic
CC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)[C@H]1CCS(=O)(=O)C1	9129274	LJSDOIWRCZGMQT-SFHVURJKSA-N	496.651	2.230	0	40	JEAB	
C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	9207656	ORYQLROTSHGHKQ-HXUWFJFHSA-N	474.602	2.259	0	40	JEAB	
O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	9223944	PHWSETHAUDPNER-STQMWFEESA-N	479.411	2.323	0	40	JEAB	
Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9509551	ZCFDYYTZZOHGQC-UHFFFAOYSA-N	490.586	2.237	0	40	JEAB	
CCOc1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)O)cc1OCC	9724157	QKQSAACNCXOJNZ-KSFYIVLOSA-N	494.566	2.002	0	40	JEAB	
C[C@@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2Cl)C1	10386378	UJSNKMKZCBRHIZ-OCCSQVGLSA-N	482.368	2.406	0	40	JEAB	
Cc1ccc2[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nc2c1	10789425	DIJRVRWKYYODED-UHFFFAOYSA-N	488.591	2.268	0	40	JEAB	
Cc1c(NS(=O)(=O)c2cccc(NC(=O)Cn3ccccc3=O)c2)c(=O)n(-c2ccccc2)n1C	12548579	QEQSZURGAKXEQJ-UHFFFAOYSA-N	493.545	2.086	0	40	JEAB	
CCOc1ccccc1-n1nnn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1=S	13072162	KSQFUSQJSHDUID-UHFFFAOYSA-N	460.585	2.161	0	40	JEAB	
CCC[C@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1=O	13099066	XKUIHIFWSXLGFP-OAHLLOKOSA-N	482.912	2.343	0	40	JEAB	
COCCNC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1	16046372	OLEPAKXFWVORCJ-AWEZNQCLSA-N	458.544	2.170	0	40	JEAB	
O=C(OCCCC(=O)N1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	16050457	XAQLWIYFEVITOM-NRFANRHFSA-N	450.491	2.076	0	40	JEAB	
Cc1ccc(NC(=O)Cc2c(C)nc3nc(N)nn3c2C)cc1S(=O)(=O)N1CCCCCC1	22383989	NUPKUAHDBUOYDJ-UHFFFAOYSA-N	471.587	2.378	0	40	JEAB	
O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1	22789676	BLWAXNLMRTZYPH-QFIPXVFZSA-N	479.606	2.283	0	40	JEAB	
COc1ccc(OCCN2CCN([C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2)cc1	23285730	LNCHIHDGEHZJNG-MRXNPFEDSA-N	494.514	2.252	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1	23797655	XKPSTYDZYCAKSD-FQEVSTJZSA-N	459.543	2.144	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	33601386	RUZQUCMNLPHKQC-UHFFFAOYSA-N	489.594	2.495	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@H]2C)C1	36390229	YRRPNMVXEZUBGB-XKGFGPFHSA-N	493.626	2.328	0	40	JEAB	
COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F)C(=O)OC	36579970	PTOCJSGJTNVROR-QAPCUYQASA-N	497.321	2.463	0	40	JEAB	
CCOc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@H]3[C@H]12	79481435	SFLPJKJIDMHNMB-RVKKMQEKSA-N	466.471	2.261	0	40	JEAB	
O=c1cc(CSc2nnnn2-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)[nH]1	95908277	OUTALHNIGJEXED-UHFFFAOYSA-N	460.567	2.360	0	40	JEAB	
COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCN2CCOCC2)cc1OC	222886661	UJHNDCSPTRGTKH-IBGZPJMESA-N	487.572	2.251	0	40	JEAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1	408608596	ODOPFVJNUFTYSR-IBGZPJMESA-N	475.567	2.399	0	40	JEAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCC(=O)N1CCOCC1	409215494	ZWKCQIPCMMCSGF-ODLFYWEKSA-N	492.550	2.168	0	40	JEAB	
COCC(=O)N1CCN(Cc2cccc(OCCN(C)C)c2)C[C@](O)(COc2ccc(C)c(C)c2)C1	585282422	JVOYHLABUGCZIT-MUUNZHRXSA-N	499.652	2.345	0	40	JEAB	
O=C1COc2ccccc2CC=CC[C@H]2CN(C(=O)CCNC(=O)c3cccnc3)CC[C@H]2N1	2037818677	KEHMAKOTSJZKQD-FCHUYYIVSA-N	462.550	2.116	0	40	JEAB	
COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC	917552	GUDNVPMMWKZIDZ-RUDMXATFSA-N	462.524	2.385	0	40	JEAB	
COc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1	1222959	NAHNOWXPWUYCAF-UHFFFAOYSA-N	483.525	2.361	0	40	JEAB	
NC1=N[C@@H](c2ccc(Cl)cc2)N(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(N)=N1	4628012	XHNFAKQGACPDTB-MRXNPFEDSA-N	456.919	2.079	0	40	JEAB	in-vitro
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NS(=O)(=O)c5cccs5)CO[C@H]34)n2)cc1	5433756	YKGRPZSBBSDGSI-RAUXBKROSA-N	474.564	2.139	0	40	JEAB	biogenic,in-vitro
CCCCCn1c(NNC2=Nc3ccc(Br)cc3C2=O)nc2c1c(=O)[nH]c(=O)n2C	8625523	ATZLNRQSQMCOGC-UHFFFAOYSA-N	474.319	2.219	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C(=O)N1Cc1ccc(Cl)cc1	8824740	OBURQCDUELPUGI-SFHVURJKSA-N	483.924	2.252	0	40	JEAB	
CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1	9267045	KKOTZPBRDMFODZ-QMMLZNLJSA-N	493.626	2.002	0	40	JEAB	
CCn1c(CCC(=O)Nc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9730846	GHFXMBKHGNNSHT-UHFFFAOYSA-N	486.550	2.377	0	40	JEAB	
Cc1ccccc1-n1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1N1CCOCC1	9847184	NRMXLRITQNZDPK-GOSISDBHSA-N	481.578	2.461	0	40	JEAB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(C(=O)OC)Nc3nnnn32)cc1	10232379	GILMHODPKJWNEZ-HXUWFJFHSA-N	465.466	2.414	0	40	JEAB	
Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1	10385521	NUWTXDXHLGSDBX-KRWDZBQOSA-N	455.559	2.285	0	40	JEAB	
COc1ccccc1CNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2ccccc2c1	12854087	YAMBLOBBZXDKTI-FQEVSTJZSA-N	455.536	2.077	0	40	JEAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C1CCCCC1	12921787	UDQZYPWVGWWLBA-UHFFFAOYSA-N	461.506	2.235	0	40	JEAB	
CN1CCN(c2ccc(NC(=O)c3cccc(N4C(=O)C(C)(C)CS4(=O)=O)c3)cc2)CC1	15858678	VOASPGOMMZIPBX-UHFFFAOYSA-N	456.568	2.393	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)N3CCC(C(N)=O)CC3)c12	16992685	DQNAJTLFAZHKIO-SFHVURJKSA-N	499.568	2.243	0	40	JEAB	
Cc1cc(=O)c(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)nn1-c1ccccc1	21006461	JPWRYRXUSGHZTI-UHFFFAOYSA-N	454.508	2.283	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1	22976515	DXAGKVDQISHRHJ-UHFFFAOYSA-N	462.549	2.270	0	40	JEAB	
COc1cc(OC)cc([C@H](NC(=O)c2ccc(N3CCCS3(=O)=O)cc2)c2nccn2C)c1	32843512	QRYXXJGXSNZXFM-NRFANRHFSA-N	470.551	2.497	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NC[C@@H]1CCCO1	32945036	IQZWYOIXWDHGLB-AWEZNQCLSA-N	479.382	2.233	0	40	JEAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	36397385	MOELXCGUUJOHKW-UHFFFAOYSA-N	463.541	2.137	0	40	JEAB	
O=C(CCn1ccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	39975613	IKOPXEPCJGEWQH-UHFFFAOYSA-N	450.870	2.479	0	40	JEAB	
CC(C)OCCCNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1	49400584	INJXTXMIKUUSMM-UHFFFAOYSA-N	484.022	2.129	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccccc3)CC1)n2C/C=C/c1ccccc1	72260241	NXXDENTXSQIRNU-DHZHZOJOSA-N	470.533	2.099	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N[C@@H]1CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1	96113364	VCKPIBJURQCRPA-VQIMIIECSA-N	498.552	2.182	0	40	JEAB	biogenic,in-vitro
CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)(C3)C2	101997566	GTMNGZJQAAVELM-RDNZODCXSA-N	491.610	2.202	0	40	JEAB	
CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc2c(c1)OCCO2	104589293	BPNKLSOUIYQNCQ-QQMNAOGKSA-N	466.538	2.412	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223211688	KVZYABRLTRIFQS-LJQANCHMSA-N	495.573	2.162	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223403295	JVYXELDGPFWBAH-OAQYLSRUSA-N	494.589	2.001	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223441075	NMCMJDWGLKQMGV-JOCHJYFZSA-N	489.594	2.217	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224029438	QHVQVUPEBXAYET-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
O=C(CSCc1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224431066	ZMJUTJFJUFMWED-UHFFFAOYSA-N	450.582	2.136	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc2c(c1)sc(=O)n2C	225069646	FCZIRQMDVUQUIR-UHFFFAOYSA-N	491.591	2.201	0	40	JEAB	
Cc1nn(C)cc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257318872	VPSZKBGGJAJXLD-XMMPIXPASA-N	476.021	2.196	0	40	JEAB	
O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1	408616153	WPLURRZFNZBAEY-QGZVFWFLSA-N	470.957	2.394	0	40	JEAB	
COc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408622622	PUNBNPWXVKPZLR-UHFFFAOYSA-N	491.610	2.046	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1OC	408655158	LBXYKEMNRSAARF-OAHLLOKOSA-N	489.912	2.341	0	40	JEAB	
Cc1cccc([C@@H](CC(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(F)c3)CC2)NC(N)=O)c1	614024328	OUGRKSHTHNPWEN-LAUBAEHRSA-N	455.534	2.405	0	40	JEAB	
CCn1ncc(NC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)c1C(=O)N1CCOCC1	2809618	CCQZURBKPOHABD-UHFFFAOYSA-N	470.551	2.331	0	40	JEAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)ccc12	9167809	OPXGJENSLHDKTQ-HXUWFJFHSA-N	481.505	2.089	0	40	JEAB	biogenic
O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1	9501662	XQHOELIFBRECSX-QHCPKHFHSA-N	481.524	2.189	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCCc3ccccc3)nc(-c3ccccc3F)nc2n(C)c1=O	9517590	AFISHNLIVNYTCL-UHFFFAOYSA-N	479.537	2.284	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)c1ccc(F)cc1	9579973	ITFNDGBFLMTYKD-KRWDZBQOSA-N	483.539	2.423	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1	9580682	FGRPEGQTIGBHML-UHFFFAOYSA-N	450.567	2.242	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1	9708533	TUGLRKWACXUSIH-UHFFFAOYSA-N	472.610	2.267	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccco1	9873702	JZRJBHLMFLXOEJ-SFHVURJKSA-N	473.576	2.215	0	40	JEAB	
Cc1cc(C(=O)N2CCCC2)c2c(=O)n(CC(=O)NC3CCCC3)c(=O)n(-c3ccccc3)c2n1	12445447	ANNWOTRRMTVWEA-UHFFFAOYSA-N	475.549	2.151	0	40	JEAB	
C[C@H](NCc1ccccc1CN1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12903553	CRLMOAQVBWIFND-FQEVSTJZSA-N	486.638	2.420	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCC2(CC1)OCCO2	12933674	PZRFGOQZUSJYRW-UHFFFAOYSA-N	458.536	2.426	0	40	JEAB	
O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13128009	XVOFDYBZKPZQGN-UHFFFAOYSA-N	494.953	2.419	0	40	JEAB	
CC[C@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1	13503178	NBMGSMDMVUCULY-AZUAARDMSA-N	486.034	2.463	0	40	JEAB	
CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(OC)cc3)n2C)s1	13956234	HILVVDRHVNOXPF-NSHDSACASA-N	461.573	2.287	0	40	JEAB	
C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)Nc1cccc(S(N)(=O)=O)c1	14095478	BXHDQMNYABFGLE-SNVBAGLBSA-N	464.594	2.250	0	40	JEAB	
O=C1COc2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2N1	14849818	OBHSVRAJBFEUNV-UHFFFAOYSA-N	465.553	2.383	0	40	JEAB	
CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]1[C@@H]1CCCN12	16042999	YAINMRPRKATJFM-IMIIHFCZSA-N	459.502	2.458	0	40	JEAB	biogenic
O=C(NCCN1CCCCC1)NC[C@H]1CCC[C@H](CNC(=O)NCCN2CCCCC2)C1	16138048	VTWJDHBBYZPMHS-VXKWHMMOSA-N	450.672	2.363	0	40	JEAB	
COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3nccnc32)c1	16841884	SFPBELVSSNNKDU-UHFFFAOYSA-N	481.896	2.311	0	40	JEAB	
O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)Nc1ccc2c(c1)OCCO2	17178986	GLHKRAFROIWTOE-UHFFFAOYSA-N	458.474	2.211	0	40	JEAB	
Cc1ccc(-n2c(S[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)nc1	18439478	ZFPOTFKIKMXSFK-HZPDHXFCSA-N	472.592	2.215	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)CC)CC1	19499594	NQCOQWGNCDPUKN-FQEVSTJZSA-N	453.547	2.115	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nnn(O[C@@H](C)C(=O)N[C@H](C)CCc3ccccc3)c2c1	21192760	NVQOIGJIBXBCHH-MSOLQXFVSA-N	473.599	2.416	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)CC1	22246942	HSLWTUWCMHTHQS-FQEVSTJZSA-N	489.594	2.194	0	40	JEAB	
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2)CC1	23382894	WJQOTLKKKPYPQF-UHFFFAOYSA-N	490.585	2.446	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3cccs3)N3CCOCC3)C(=O)[C@H]2C)cc1	29844647	VMLOGRIDSYKUBN-IEBWSBKVSA-N	456.568	2.403	0	40	JEAB	
CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl	32857717	XJCOTFJPZPHCPA-GHMZBOCLSA-N	457.401	2.377	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	32964786	ZASQHBRESZURRS-SFHVURJKSA-N	457.552	2.198	0	40	JEAB	
O=S(=O)(NC[C@H]1CCCO1)c1ccc(Oc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1	41096920	JLXQRRFYTVITNY-WOJBJXKFSA-N	496.607	2.394	0	40	JEAB	
O=C(Nc1cccc(NC(=O)N2CCCCCC2)c1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	58438839	YPEDVQFIYXJWFU-GOSISDBHSA-N	475.571	2.199	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)CC1	67219299	HFCHKQVPGDCVPT-UHFFFAOYSA-N	494.483	2.154	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)CC2)c1C	102385312	LBFLVFVSKGQBCF-SFTDATJTSA-N	487.622	2.094	0	40	JEAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCSc2nc(C)n[nH]2)C1	222608227	PVQMQYICVPINRD-CQSZACIVSA-N	488.035	2.474	0	40	JEAB	
CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCOC)cc2Cl)cc1	222835948	UBULNSAVXXBUBI-UHFFFAOYSA-N	484.958	2.388	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225390096	VZOSQVNFKPBWQH-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CC(=O)N[C@@H]1[C@H](OCCOc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O	247957532	UBTBEMLSCQKAMX-CWQOZTLDSA-N	450.315	2.131	0	40	JEAB	biogenic
CCOc1ccc2nc(O)c(CN(CCCO)[C@@H](C)c3nnnn3C[C@H]3CCCO3)cc2c1	253498838	ZEOCTAOAZJBHRP-OXJNMPFZSA-N	456.547	2.450	0	40	JEAB	
COC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408597888	WESPAKDSFDGKGA-KBXCAEBGSA-N	455.374	2.490	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)CC1	408619367	HLRLDZLAPXXDCV-UHFFFAOYSA-N	461.378	2.012	0	40	JEAB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)Oc2ccccc21	408714947	ZADAMUNLAVUGFF-IIBYNOLFSA-N	473.551	2.151	0	40	JEAB	
CCOc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(C)cc1	3641247	USJKHDFRRDKZPY-JOCHJYFZSA-N	488.422	2.373	0	40	JEAB	
O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@@H]2O)c(=O)[nH]1	4974269	YQHCGMPQZCIQPS-HMNRDNJPSA-N	486.524	2.165	0	40	JEAB	biogenic
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NC[C@@H]2CCCO2)cc1	6135041	MVOIXQNHWHBWQT-IRXDYDNUSA-N	489.598	2.190	0	40	JEAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)cc12	6321788	KHOPIYUAPBYVRU-UHFFFAOYSA-N	459.660	2.105	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)C1=O	8825603	HBNOJCCMPXZHAT-LEQVUBRHSA-N	450.476	2.351	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1CCC(c2ccccc2)=N1	8825723	XBNAJQWAFMBRRX-HXUWFJFHSA-N	475.592	2.266	0	40	JEAB	
CN(Cc1ccccc1N1CCOCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	8861469	QSNDAOGJWCOTAM-UHFFFAOYSA-N	479.624	2.128	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(N2CCCC2=O)cc1	9461716	MFNJMCSLJQAGJM-UHFFFAOYSA-N	484.578	2.065	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1	9631940	CEMHLLPVCUMADJ-UHFFFAOYSA-N	481.596	2.372	0	40	JEAB	
COc1ccccc1CCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1	9985366	PLYIQDVOLDHXLU-UHFFFAOYSA-N	474.579	2.321	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3ccc(F)cc3)C2=O)cc1	12364407	JOBWYRDTYQDNAY-QGZVFWFLSA-N	474.392	2.077	0	40	JEAB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)cc2)cc1C	12548488	AJLLSGVGELSNEP-UHFFFAOYSA-N	470.595	2.141	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c1	12562757	SROZYTCAFDJKPN-UHFFFAOYSA-N	463.537	2.261	0	40	JEAB	
CC(C)[C@@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13151011	XIDRVGXAYPOFQA-KNQAVFIVSA-N	483.606	2.195	0	40	JEAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)C2=O	14462208	YQKWBRHKHZMDFQ-JEOXALJRSA-N	450.542	2.139	0	40	JEAB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1F	16050842	JXFHYWJOJYXWAE-NXEZZACHSA-N	455.414	2.101	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1	20049572	UCIVRBMELDIELS-UHFFFAOYSA-N	490.563	2.296	0	40	JEAB	
Cc1sc2nc(CN3CCN(CC(=O)N4c5ccccc5NC(=O)C[C@@H]4C)CC3)[nH]c(=O)c2c1C	22247923	PTCJGVIPQSVZEI-HNNXBMFYSA-N	494.621	2.483	0	40	JEAB	
CCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1	22851517	DCLCTQVRRZGKBN-HXUWFJFHSA-N	456.518	2.060	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccccc3I)CC2)C1	22932328	IWDHOXGNIVXWGD-IRXDYDNUSA-N	498.409	2.352	0	40	JEAB	
Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1	23247958	XDVIBZKNNHMLHV-VWLOTQADSA-N	450.583	2.460	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)sc(C(=O)NC)c1C	25831869	QPIGVVQSZGWFOM-JOCHJYFZSA-N	490.513	2.138	0	40	JEAB	
CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl	32857719	XJCOTFJPZPHCPA-WDEREUQCSA-N	457.401	2.377	0	40	JEAB	
O=C(CN(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)COc2ccccc21)NC[C@@H]1CCCO1	35312440	ROMHMDJDBAIACA-IBGZPJMESA-N	471.941	2.389	0	40	JEAB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1	37181229	UHBNAFWEIQUZAD-HXUWFJFHSA-N	496.633	2.207	0	40	JEAB	
CC(C)CN1CCO[C@@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)C1	40043383	WDIPWTFMZXWCTK-PKOBYXMFSA-N	490.464	2.225	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)cc1	40069389	PZCZZPROWGEIMC-OAQYLSRUSA-N	479.624	2.151	0	40	JEAB	
CN1CC[C@@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)c2ccccc21	40157075	CTGWVOPDGIJXDA-SFHVURJKSA-N	472.611	2.127	0	40	JEAB	
COc1ccc(OC)c(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1	67318815	MPWSNBVOKBRWBX-UHFFFAOYSA-N	451.479	2.130	0	40	JEAB	
Cc1ccccc1NC(=O)CCNS(=O)(=O)c1cc(N(C)S(C)(=O)=O)c(C)cc1C	95116985	PWOMNBCDKUMDDR-UHFFFAOYSA-N	453.586	2.315	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@H]3C2=O)cc1	100033867	DOYUZMNNPMDUBV-IAGOWNOFSA-N	458.272	2.390	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(S(N)(=O)=O)ccc21	100876663	HSPPPFRQGYZPPN-SDXDJHTJSA-N	490.382	2.088	0	40	JEAB	
COc1cccc([C@H](c2c(O)n3c(nc2=O)SCCC3)c2c(O)nc3n(c2=O)CCCS3)c1	102501098	NXEDKWRQBAVRCV-AWEZNQCLSA-N	486.575	2.392	0	40	JEAB	
CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C(C)(C)[C@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1	108226524	QCZUWKYBDIHUEP-UVZSNKINSA-N	463.534	2.334	0	40	JEAB	biogenic,in-vitro
O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	217603229	SIKJFPYAWOXDLM-UTYOUJENSA-N	472.544	2.090	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	217618211	JDSYLTKCSAURSX-KUYNZFOUSA-N	486.571	2.480	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)n1	222643342	UDBCUBLOQXDIKO-HNNXBMFYSA-N	475.596	2.440	0	40	JEAB	
CSc1cccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1	224577396	WYYPNLOAVBURHY-UHFFFAOYSA-N	463.625	2.323	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1	226044333	JLKJGRXUAKMNFP-UHFFFAOYSA-N	475.596	2.399	0	40	JEAB	
CN(C[C@]1(O)CCN(c2cccc3nccn23)C1)C(=O)c1ccc(OCCN2CCCC2=O)cc1	257209725	BRQOBEACIPWNJS-AREMUKBSSA-N	477.565	2.049	0	40	JEAB	
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC(C)C)cc2)CC1	408605097	MOCIHVIKTCMLKX-SFHVURJKSA-N	461.584	2.498	0	40	JEAB	
COC[C@@H](C)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408620329	LVUWYRYVHHNGRX-OAHLLOKOSA-N	452.529	2.059	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408651494	BBIJXGRHLRKHGG-QPOHIBMRSA-N	455.511	2.182	0	40	JEAB	
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@@H]2CO)ccc1O	1757652	SEBFKMXJBCUCAI-KMRPREKFSA-N	482.441	2.363	0	40	JEAB	in-man
CC(=O)N1CCC(C(=O)N[C@H]2CCN3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C2)CC1	3840339	ADQUAEDIEZGSGC-YJBOKZPZSA-N	482.459	2.260	0	40	JEAB	biogenic,in-vitro
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=S)NC4CCCCC4)CO[C@H]23)c1	4147749	LCRCLZOGTYILFB-VNTMZGSJSA-N	473.603	2.036	0	40	JEAB	biogenic,in-vitro
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(N3CCOCC3)cc1)n2C	6147711	LFKKKEGFLPYINL-UHFFFAOYSA-N	471.583	2.232	0	40	JEAB	
O=C(Cc1csc(N2CCCC2=O)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	9532929	HDMOLEAMXIJISI-UHFFFAOYSA-N	488.635	2.224	0	40	JEAB	
O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	9607744	YMCGHMLBWWRHKL-MRXNPFEDSA-N	461.540	2.442	0	40	JEAB	
COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)c(OC)c1	9713332	JSVFSGQPLHDGAC-UHFFFAOYSA-N	475.505	2.205	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1	9743467	JFRNVDIOMLEZRN-LJQANCHMSA-N	459.568	2.061	0	40	JEAB	
CCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)cc1	9851778	DJHWNXWVDZMHHK-UHFFFAOYSA-N	473.537	2.396	0	40	JEAB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1nnnn1-c1cc(C)ccc1C	9963731	FPMDONBHVTYNAH-UHFFFAOYSA-N	479.566	2.283	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	9986563	ZLCMPORBNLATRL-FGZHOGPDSA-N	469.513	2.091	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)NC(=O)NC1CCCC1	10790591	ZXCMILSOHQTYFN-UHFFFAOYSA-N	459.524	2.090	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1	10794263	RECRQVIYYWKHAQ-HUUCEWRRSA-N	458.964	2.022	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCN(c2cnccn2)CC1	11086753	RPHZFQYZNVUMPU-UHFFFAOYSA-N	469.611	2.105	0	40	JEAB	
COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1OC	11288306	AQVLAHNGOCFEIN-UHFFFAOYSA-N	459.455	2.474	0	40	JEAB	
Cc1nc(Cc2nnc(SCC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cs1	12568114	HRRSCXKCNAURRO-UHFFFAOYSA-N	480.593	2.421	0	40	JEAB	
COc1ccc(OCCN2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1	12687877	IGKYEMUGTYRSFA-UHFFFAOYSA-N	473.595	2.317	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3ccccc3C(=O)NCc3ccco3)CC2)cc1	12790150	TYNHKJIDZIESGC-UHFFFAOYSA-N	496.589	2.463	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(C(N)=O)cc3)c12	12802846	KOIOUHUYIGVUFG-MRXNPFEDSA-N	453.524	2.328	0	40	JEAB	
COc1ccc(/C=C/C(=O)N2CCN(c3ccccc3C)CC2)cc1S(=O)(=O)N1CCOCC1	13071958	DPVNPYHMDCZPQP-CSKARUKUSA-N	485.606	2.387	0	40	JEAB	
Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1C	13121039	JARIUSIGKDZJLI-NVQXNPDNSA-N	495.601	2.277	0	40	JEAB	
COc1cc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1	13624100	OJFLZTLCGAFOMC-UHFFFAOYSA-N	475.567	2.250	0	40	JEAB	
COc1cc(-c2nc(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cs2)cc(OC)c1OC	13693425	UTCCCFYRBNJRLQ-UHFFFAOYSA-N	491.591	2.385	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2)cc1	14084245	AVGCYTCACUXUOL-JOCHJYFZSA-N	473.595	2.111	0	40	JEAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	14245226	VDFADDDQDZVPGN-UHFFFAOYSA-N	486.458	2.255	0	40	JEAB	
CNC(=S)N1N/C(=C2\C(=O)N(CCCOC)C(=O)N=C2O)C[C@@H]1c1ccc(Cl)cc1	17028870	CMJWRLSTOSEYDZ-JNINTMOKSA-N	451.936	2.305	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(OC)c(OC)c1	18077751	CBEQSWYDIKCIBV-PKTZIBPZSA-N	496.564	2.241	0	40	JEAB	
O=C(NCc1ccco1)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1	22851475	RSBLEWGGTOZVAU-JOCHJYFZSA-N	494.523	2.443	0	40	JEAB	
COc1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(OC)cc3)CC2)cc1	22942569	SXNZHSBKPVDJJN-UHFFFAOYSA-N	468.598	2.261	0	40	JEAB	
COc1ccc(NC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	22996691	BBQQKJIFFVBXBR-UHFFFAOYSA-N	490.582	2.009	0	40	JEAB	
NC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)CC1	26108989	HPAVZIURMFHRRS-UHFFFAOYSA-N	462.399	2.259	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)NC[C@H]3CCCO3)c1)CC2	31035218	IXYWOHNWKTYDAQ-LJQANCHMSA-N	460.552	2.360	0	40	JEAB	
COc1ccccc1-n1ccn2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2c1=O	46047037	HUKLHDZAZLWPAU-UHFFFAOYSA-N	451.464	2.348	0	40	JEAB	
O=C(Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1)[C@H]1CCCN1S(=O)(=O)c1cccs1	62166177	PODQARWISAACLG-GOEBONIOSA-N	487.563	2.443	0	40	JEAB	
Cc1ccc(NC(=O)CN[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1	62736071	CJEBNHAPYWENCW-KRWDZBQOSA-N	494.639	2.106	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CC[C@H](Cn3cnc4ccccc4c3=O)CC2)cc1	101370156	HUTJXZVKNPJONS-HDICACEKSA-N	454.552	2.167	0	40	JEAB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C	169294244	ZNGRROXWWVADQO-VUHPKUFZSA-N	454.662	2.439	0	40	JEAB	
COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1	222833145	HNCUKRDRFZKHCV-UHFFFAOYSA-N	454.932	2.411	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223980580	ITNJEZKYPOAKFV-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
O=C1[C@@H]2C[C@@H](O)CN2C2(CN(C3CCC(F)(F)CC3)C2)C(=O)N1Cc1cccc(Cl)c1	225389659	DFAOZPZKBBGEQK-MSOLQXFVSA-N	453.917	2.276	0	40	JEAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1NC(=O)c1cccc(Cl)c1	408597931	WPZUWRBQKUIFDW-UHFFFAOYSA-N	453.948	2.211	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(Cl)c2)CC1=O	408660083	UNXIUOAVDKTFHE-ZDUSSCGKSA-N	475.885	2.032	0	40	JEAB	
O=C1CC[C@@]2(C(=O)N3CCN(S(=O)(=O)c4c[nH]c5ncccc45)CC3)Sc3ccccc3N12	513137063	GFLYYVKFJIAYPK-QFIPXVFZSA-N	483.575	2.025	0	40	JEAB	
O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2	2056225316	KPHVHWRZYPCWMU-KXBFYZLASA-N	460.403	2.383	0	40	JEAB	
COc1cc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)ccc1-n1cnnn1	1359514	YXNNAOHMAANBHU-OAHLLOKOSA-N	485.501	2.428	0	40	JEAB	
COc1ccc2c(c1)c(Cc1c(O)n(C)c(=O)n(C)c1=O)cn2C(=O)[C@@H](C)Oc1ccccc1	1395471	XDDXLZBGPLSSCF-OAHLLOKOSA-N	463.490	2.451	0	40	JEAB	
O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccn2)CC1	2975283	ZIKBBCZGTZVYOB-UHFFFAOYSA-N	453.524	2.312	0	40	JEAB	
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@@H]1CCCO1	6193380	QICCVORXDPWWGA-IBGZPJMESA-N	474.627	2.497	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)cc1	8789942	VRMUWHWACHFYJJ-UHFFFAOYSA-N	468.462	2.291	0	40	JEAB	
O=C(CSc1ncnc2c1cnn2-c1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O	8898363	VUURYRXENYJWQM-UHFFFAOYSA-N	451.512	2.194	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1N[C@H](C)C(=O)N1CCc2ccccc21	9491871	PQYLAXZHERFHDZ-QGZVFWFLSA-N	459.568	2.496	0	40	JEAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccc2c(c1)OCO2	9519638	UCMUDTZQGUFVDE-UHFFFAOYSA-N	469.519	2.405	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1	9671709	RZDUOIBTHBBMIR-UHFFFAOYSA-N	469.614	2.173	0	40	JEAB	
CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Cc1cccs1	9868087	SJPQKJQFPCRXBP-UHFFFAOYSA-N	478.640	2.440	0	40	JEAB	
O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)Nc2ccc(NC(=O)C(F)(F)F)cc2)cc1	11904117	ZLPTVAXIDIPDNE-UHFFFAOYSA-N	477.442	2.055	0	40	JEAB	
O=C(OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc(NC(=O)C2CC2)cc1	12682818	FZSQTCOTLBJMIP-HXUWFJFHSA-N	456.520	2.412	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	12795619	XFDOXGJXUUQZMG-IXDOHACOSA-N	478.571	2.446	0	40	JEAB	
O=c1[nH]c(CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)nc2ccccc12	12796244	WPJHUFNVZPNYLA-QGZVFWFLSA-N	499.593	2.147	0	40	JEAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O	12802459	QWLFBMPKEIRDCE-FQEVSTJZSA-N	495.297	2.442	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)cc1	12868517	PUEPEDGZSJJHQW-QFIPXVFZSA-N	461.584	2.187	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccco2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O	13040050	ITBBJGHSVGUGMA-RGEXLXHISA-N	486.525	2.029	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	13114823	KQXSOWYVWXKXHV-BWKNWUBXSA-N	481.574	2.163	0	40	JEAB	
O=C(CN1CCN(C(=O)COc2ccccc2O)CC1)Nc1ccc(OC(F)(F)F)cc1	13163355	FZSCMRWIWKBTOI-UHFFFAOYSA-N	453.417	2.453	0	40	JEAB	
CCOc1ccc([C@@H](C(=O)NCCOC)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13509228	BHGPRRJGOLOSGK-OFVILXPXSA-N	495.580	2.342	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	13573667	YYJXDZGLZDJNEF-GRXQJBFDSA-N	464.360	2.252	0	40	JEAB	
O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCCO2)NCc1ccccc1	17179198	ZPPCMFWGIHEVIH-UHFFFAOYSA-N	468.535	2.194	0	40	JEAB	
CN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(OC(F)(F)F)cc1	20465805	ISMQHCYMVBNLAM-IVAOSVALSA-N	483.487	2.370	0	40	JEAB	biogenic,in-vitro
CC[C@H](C)NC(=O)COC(=O)c1cccc(NC(=O)C[C@@H]2SC(N(CC)CC)=NC2=O)c1	21329571	AKLMWVHZJNJGGC-YOEHRIQHSA-N	462.572	2.427	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3oc(C)c4c(C)n[nH]c(=O)c34)CC2)c(C)c1	22016966	WJKCKQWGGYCFOH-UHFFFAOYSA-N	487.582	2.003	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCc1ccccc1CN1CCOCC1)C2=O	23701264	HCNRQAHNOZHUHS-AVRWGWEMSA-N	456.587	2.272	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1ccc(-n2cccn2)cc1	23908918	FRLYAFPFNBTLAW-UHFFFAOYSA-N	469.567	2.125	0	40	JEAB	
O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1	24470152	KKPBFQMOKMIYCP-UHFFFAOYSA-N	473.580	2.431	0	40	JEAB	
COc1ccc(CNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC	30855953	FCQZIRCHWWLYHZ-UHFFFAOYSA-N	450.513	2.295	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)c1cnn(-c2ccccn2)c1C(F)(F)F)[C@@H]1CCS(=O)(=O)C1	32922152	RKKDIRMXBMYFOI-CQSZACIVSA-N	488.488	2.115	0	40	JEAB	
COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC(C)C	32946501	PSESGPZDAQTPRC-WEVVVXLNSA-N	490.534	2.348	0	40	JEAB	
Cc1cccc(NC(=O)CNC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1C	34800055	CTGAAXZZPJBPKL-UHFFFAOYSA-N	479.002	2.018	0	40	JEAB	
CCc1ccc([C@H]2NC(=O)NC(CN3CCN(C(=O)c4ccco4)CC3)=C2C(=O)OC)cc1	57415306	SBNVBNDOVARWOV-OAQYLSRUSA-N	452.511	2.081	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(N)(=O)=O)ccc21	100876604	PURJNAKMHCLQFJ-JZJYNLBNSA-N	484.353	2.027	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222928347	ZTWZOFGMAOCXIW-HNNXBMFYSA-N	477.970	2.428	0	40	JEAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	223184697	QZYUAAPPIVVXDC-OAQYLSRUSA-N	463.575	2.183	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	224388932	ILJPFQPHTYHLSU-UHFFFAOYSA-N	462.524	2.074	0	40	JEAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225056300	KGHRSNPGTNMNCG-IBGZPJMESA-N	475.611	2.447	0	40	JEAB	
COCC(=O)N1CCCN(C2CCOCC2)CCN(C(=O)CCn2ccnc2C)Cc2ccccc21	643558141	JVVPYSBMHWQHIY-UHFFFAOYSA-N	497.640	2.475	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NC[C@H]1CCCO1)OCCO3	891298	URUPGIDNKDTOEJ-QZTJIDSGSA-N	459.568	2.334	0	40	JEAB	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)c2c(n(C)c(=O)n(C)c2=O)N1	959875	JDCHHJCGFKXOBN-HXUWFJFHSA-N	461.474	2.388	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccco1	1120149	CDDJHKOGJJPKJQ-JCAJYURWSA-N	482.514	2.325	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1	1363456	FUWULTAYDOLCTJ-QGZVFWFLSA-N	465.597	2.285	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	3379199	XOXXHKUXKZVLJZ-KBOKABMXSA-N	465.959	2.095	0	40	JEAB	
COC(=O)[C@](Nc1ccc(S(N)(=O)=O)cc1)(c1cc(OC)c(O)c(OC)c1)C(F)(F)F	3626486	WSKLIWPRUPEJKA-QGZVFWFLSA-N	464.418	2.100	0	40	JEAB	
COc1cc(C(=O)N2CCC(NC(=O)[C@@H](Cc3ccc(C)cc3)NC(C)=O)CC2)cc(OC)c1OC	4409880	DFTWYFHAUAIOLG-JOCHJYFZSA-N	497.592	2.489	0	40	JEAB	
CC[C@@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	6550666	YSKZYFJXAVUQMY-IRLDBZIGSA-N	495.642	2.209	0	40	JEAB	
COCCn1c(SCC(=O)Nc2ccccc2C(N)=O)nc2sc3c(c2c1=O)CCC3	6905268	OBEXSAKSYUSGTG-UHFFFAOYSA-N	458.565	2.423	0	40	JEAB	
COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccccc2)cc1	8601540	QWXSAQQSXLTSRT-NRFANRHFSA-N	456.520	2.278	0	40	JEAB	
Cc1cccc(C)c1-n1nnnc1SCC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O	8718334	MSHDTQAYJALELH-HSZRJFAPSA-N	479.566	2.346	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCN(c4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O	8775106	OTIGHKYHGAEMFU-UHFFFAOYSA-N	464.957	2.462	0	40	JEAB	
CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)O	8876845	AKNIFCHLBIULSW-BPAFIMBUSA-N	452.511	2.380	0	40	JEAB	biogenic
C[C@H]1CN(c2ccccc2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1	9160951	MHMKNQLGMYDYGQ-KRWDZBQOSA-N	459.506	2.428	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)NC(=O)NC[C@H]2COc3ccccc3O2)cc1C	9222907	GHCOGWHBEAOPSX-INIZCTEOSA-N	454.512	2.037	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)c2)CC1	9378068	FCNGRGARYYFJTE-UHFFFAOYSA-N	495.605	2.056	0	40	JEAB	
O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1	9642351	LPHUZUORSZVIPN-UHFFFAOYSA-N	457.552	2.198	0	40	JEAB	
Cc1cc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)no1	9780521	ISEYHVBJWFDCHQ-OAHLLOKOSA-N	487.538	2.023	0	40	JEAB	
O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)NCCc1ccc(F)cc1	11415648	BBKDWRGBFGIUCJ-SFHVURJKSA-N	452.479	2.020	0	40	JEAB	
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	13117636	DQGORLVTBOHDNQ-HKUYNNGSSA-N	487.004	2.412	0	40	JEAB	
O=C(CSc1nnc(NCc2ccco2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	13164397	WUJKOSXESLNNEO-UHFFFAOYSA-N	495.608	2.495	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1	20556319	NTDIRVCNTSWJSB-UHFFFAOYSA-N	466.401	2.462	0	40	JEAB	
O=C(/C=C/C(=O)N1CCCc2ccccc21)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	24969359	QDKDFUHTOYSLQP-ZHACJKMWSA-N	457.527	2.194	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4cccc(OC(C)=O)c4)sc3nc2=O)cc1	26779380	HKQYUVTUSQXKOE-KGENOOAVSA-N	463.515	2.364	0	40	JEAB	
Cc1cc(=O)n2nc(COC(=O)c3cc(S(=O)(=O)NC(C)(C)C)ccc3C)sc2n1	32842604	WLOHNFSYAAKUOI-UHFFFAOYSA-N	450.542	2.202	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1	35413523	KFFMHMTZOYRTMM-GOSISDBHSA-N	457.596	2.195	0	40	JEAB	
Cc1ccccc1NC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12	36007859	YZSUYGXAYDUKNI-MRIHHYOKSA-N	485.569	2.367	0	40	JEAB	
Cc1noc(CCn2c(=O)c3cc4c(cc3n(CC(=O)Nc3cccc(C)c3C)c2=O)OCO4)n1	62728250	WFJSQYDKPZMEIG-UHFFFAOYSA-N	477.477	2.082	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1coc(NC(=O)c2cnccn2)n1	77196576	WHXMBEMGEFIMEI-UHFFFAOYSA-N	471.480	2.227	0	40	JEAB	
COC[C@H](C)Nc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O	217625270	YFUHCUHMVPLXSX-AWEZNQCLSA-N	452.529	2.370	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222390930	FSNWNPLMYDHERO-MRXNPFEDSA-N	451.976	2.432	0	40	JEAB	
Cc1ccc(CN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1	222956063	LODKKJZOQJYLTN-UHFFFAOYSA-N	465.597	2.180	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223446403	MSTJXSHYWPIYTP-NRFANRHFSA-N	494.589	2.001	0	40	JEAB	
O=C1CO[C@@]2(CCCN(Cc3ccnc(N4CCOCC4)n3)CC2)CN1Cc1ccc(F)cc1	257249039	JGKSPICDRVLPRV-RUZDIDTESA-N	469.561	2.236	0	40	JEAB	
Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)CCC(=O)N3CCNC(=O)C3(C)C)n2)nc1	257278608	OCXPDHGQNGLPBG-HXUWFJFHSA-N	492.580	2.218	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)c(C)c1	408550804	FFFZRDCEAUYEJE-KRWDZBQOSA-N	465.597	2.299	0	40	JEAB	
CCC(=O)Nc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OC	408699336	WKNNRJFRUKTGSH-UHFFFAOYSA-N	461.540	2.279	0	40	JEAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCN3CCCC3=O)CCO2)C1=O	643555589	BZDPVYUKZDPOJI-AREMUKBSSA-N	471.598	2.250	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)N3CCC4(CCCCOCCNC(=O)[C@H](C)NC4=O)CC3)nn2C)cc1	643564164	QOOWEXIDWLSWOO-FQEVSTJZSA-N	495.624	2.439	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O	9336871	MXAKXIUUUYNCPG-QHCPKHFHSA-N	470.551	2.059	0	40	JEAB	
C[C@H]1CCCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)C1	9561985	QVDXSPFQACPBEA-IBGZPJMESA-N	493.626	2.113	0	40	JEAB	
CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	9582916	ZBIQBGNPKYILIZ-UHFFFAOYSA-N	461.569	2.276	0	40	JEAB	
Cc1cc2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n2c2ccccc12	9615482	MZRQDBUZHXESRD-UHFFFAOYSA-N	455.565	2.289	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)CC1	9743836	LGZJGVAKIJZMSZ-UHFFFAOYSA-N	456.594	2.385	0	40	JEAB	
CCCn1c(COC(=O)CCn2c(=O)n(C)c3ccccc32)nc2cc(S(=O)(=O)N(C)C)ccc21	11490678	MBENJMDWTAWFMY-UHFFFAOYSA-N	499.593	2.484	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc(S(C)(=O)=O)cc1	11550440	NDELAFGUPLKDCB-UHFFFAOYSA-N	481.596	2.324	0	40	JEAB	
O=C(COC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)NCCc1ccc2c(c1)OCCO2	11669801	QUGYISYDXZZFPR-UHFFFAOYSA-N	479.485	2.334	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1	12374414	JHKDEEIZDUJNIR-DEOSSOPVSA-N	485.606	2.304	0	40	JEAB	
COc1ccc(NC(=O)Cn2nc(-c3ccccc3)oc2=O)cc1S(=O)(=O)N1CCCCC1	12684941	ZRPRJWCUNNQDDC-UHFFFAOYSA-N	472.523	2.325	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	12702500	WHOFNVPVQYJTBO-NRFANRHFSA-N	470.505	2.002	0	40	JEAB	
C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12902412	WJSIEMOCZZINCO-YJBOKZPZSA-N	458.422	2.450	0	40	JEAB	
C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@@H]1CCCO1	12984431	AQICBUWXVCSGCX-BBRMVZONSA-N	451.467	2.169	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N1CCc2[nH]c3ccccc3c2C1	12995175	UFCGZMQMZJYUFS-OAHLLOKOSA-N	454.552	2.121	0	40	JEAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1	13011616	ZHPAXNHGMCNZNJ-UHFFFAOYSA-N	469.544	2.103	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H](C)c3ccccc3C)CC2)cc1	13070287	SZIXKCLONLOYCM-LJQANCHMSA-N	473.595	2.355	0	40	JEAB	
Nc1c(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cnn1Cc1ccccc1	14185830	ARRWBQOLCNODAT-UHFFFAOYSA-N	483.594	2.181	0	40	JEAB	
C[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1	14238067	BYHUYIDPJQFFGA-MRXNPFEDSA-N	465.597	2.093	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ncnc32)cc1	15884194	LFPJRHOBCQWEML-UHFFFAOYSA-N	479.566	2.429	0	40	JEAB	
COc1ccc(CC(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1	16307769	SZIJJHCEXFUWBC-FQEVSTJZSA-N	484.578	2.499	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)c1ccc(CNC(C)=O)s1)c(=O)n2Cc1ccccc1	16677987	PZYRQEMGLLCDJH-UHFFFAOYSA-N	465.535	2.008	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)Nc1cccc(F)c1	17192622	ZBJHXSHQNAZTCB-UHFFFAOYSA-N	452.471	2.105	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NCc1ccco1)OCO3	19940474	WIKHAZJRXMULMY-UHFFFAOYSA-N	470.551	2.059	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)N2CCOCC2)cc1	23154611	RTMFVFGGPFQUMG-JCWFFFCVSA-N	486.613	2.322	0	40	JEAB	
O=C(Cn1cnc2cc(-c3ccc(F)cc3)sc2c1=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1	24983445	GFBHHCUOCXMIMU-INIZCTEOSA-N	461.540	2.442	0	40	JEAB	
NC(=O)C1CCN(C(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)CC1	26113736	YEGJBBJHHOVAJW-LJQANCHMSA-N	463.943	2.020	0	40	JEAB	
CN1CCN(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)[C@@H](c2ccccc2)C1	26153309	INRCNXQHAVBQKT-NHCUHLMSSA-N	476.668	2.254	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1	32821593	ZEWRQNDNFJANPX-FUHWJXTLSA-N	450.582	2.368	0	40	JEAB	
O=C(c1ccc(F)cc1)N1CCCC[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O	34872229	ZHSRHFXZDRXVKT-OAQYLSRUSA-N	459.543	2.354	0	40	JEAB	
Cc1ccc(NC(=O)Cn2nc3c(N4CCOCC4)nc4ccccc4n3c2=O)cc1Cl	35425668	JBVFJUIUKFIYDY-UHFFFAOYSA-N	452.902	2.481	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	67285864	HULNCYQQVATLIX-IERDGZPVSA-N	475.542	2.150	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@@H]2C)C1	105549181	YRRPNMVXEZUBGB-LXGFNABISA-N	493.626	2.328	0	40	JEAB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	169296433	WWVDXHFEDMVXFQ-QTDDQOEGSA-N	498.557	2.278	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCSc2nc(C)n[nH]2)CC1	222593296	BJUOLAXGSRDCGZ-UHFFFAOYSA-N	474.008	2.084	0	40	JEAB	
O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cnc4ccccc4c3)C2)C(=O)N1Cc1cccc(Cl)c1	225388641	LJVKANLTOVZHLX-GGAORHGYSA-N	476.964	2.447	0	40	JEAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O	225676394	FDZGIKAPAUKUSU-NRFANRHFSA-N	495.623	2.441	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@H]2O4)no1	245227268	JFMFMEOCQHOOTO-HLBMGHDMSA-N	468.485	2.331	0	40	JEAB	
CN1CCN(c2ccc(C(=O)N(C)C[C@@]3(O)CCN(c4ccnc5cccnc45)C3)cc2)CC1	257319266	VRPCHFQDPRSYPZ-SANMLTNESA-N	460.582	2.095	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O	408618760	FPLNRFDTGXNXEQ-UHFFFAOYSA-N	454.476	2.030	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)CC1	408676299	MYNBHPJHJRPCGB-UHFFFAOYSA-N	461.540	2.475	0	40	JEAB	
COCCc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccc(OC(F)(F)F)cc2)n1	604382629	WDMKKRFSTSXIJE-UAFMIMERSA-N	455.477	2.254	0	40	JEAB	biogenic,in-vitro
CCc1ccc2c(c1)[C@H](CCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F)C(=O)N2	1586295840	YUOQTBWPZWXDQM-SPEDKVCISA-N	453.514	2.135	0	40	JEAB	
CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C	2726243	RDPCGVVGUIPLKP-UHFFFAOYSA-N	454.483	2.402	0	40	JEAB	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1OC(F)F	3270417	PNLHASJQOSAYTO-UHFFFAOYSA-N	470.450	2.104	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CCSC)NC(N)=O)cc2)cc1	3362119	PJLDISUXKMEXEJ-KRWDZBQOSA-N	452.558	2.225	0	40	JEAB	
Cc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(Br)cc2)c(=O)c3=O)cc1	8849861	COFBEJKRTKACDY-UHFFFAOYSA-N	456.300	2.266	0	40	JEAB	
CC(C)Oc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1	8878425	TYLSDRCNZUERAL-SFQUDFHCSA-N	471.579	2.349	0	40	JEAB	
COC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)O)cc2Br)C1=O	9261200	UFBZAUXNXUIWCF-UUILKARUSA-N	460.258	2.130	0	40	JEAB	
O=C(NCc1nnc2ccccn12)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1	9468821	PMWAACAEGABHDJ-UHFFFAOYSA-N	451.464	2.189	0	40	JEAB	
O=C(N[C@@H](C(=O)N1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccccc1)c1ccccc1	9764207	QJZUWRLHDBASSM-XMMPIXPASA-N	491.569	2.201	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(O)c(OCC)c1	10342450	UCAOBXHWYCYISH-PKTZIBPZSA-N	496.564	2.328	0	40	JEAB	
O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12633035	RNKVKYMRWGTCJB-UHFFFAOYSA-N	473.580	2.135	0	40	JEAB	
CC(=O)N[C@@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(c2cc(C)nc3ncnn23)CC1	13565736	KJKHWHPPRTVISX-QFIPXVFZSA-N	463.586	2.389	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	15970443	PJFNFMLIJCUIDD-CQAGSAPUSA-N	458.518	2.086	0	40	JEAB	biogenic
CCOC(=O)C1=C(SC)S[C@@H](/C(C(=O)OCC)=C2/NN=C(c3ccccc3)O2)N=C1N	16682567	IKCYQIXGDVAUCQ-MAUBAPBLSA-N	462.553	2.311	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)n(C)c1=O	18231608	HFXUAPOMQDGSEB-IBGZPJMESA-N	451.914	2.383	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(OC)cc1OC	19817922	CZGHARDJSDWURK-FGZHOGPDSA-N	484.528	2.371	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(=O)(=O)N(C)C)c1	20244921	HFCRQQVYVVTKIF-LJQANCHMSA-N	488.610	2.464	0	40	JEAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccc2c(c1)OCCO2	22250149	MSIUYJIAQHSXCR-UHFFFAOYSA-N	468.915	2.150	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1	22934739	ZIGGSYNOIXOLIE-UHFFFAOYSA-N	474.627	2.034	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N2CCS[C@H]2c2ccccc2F)CC1	35388454	RXUZTTMOANVQJQ-FQEVSTJZSA-N	468.576	2.011	0	40	JEAB	
Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCN(c4ccccc4)CC2)N3C)cc1	35442444	PWRFBYIAXRVPJT-REUBFRLUSA-N	489.664	2.497	0	40	JEAB	biogenic,in-vitro
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCCN(c3ncccn3)CC1)cn2CCC(=O)O	36358242	MNAYVMLQPXIHLS-NRFANRHFSA-N	453.499	2.253	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N1CCN(C)CC1	43732412	DUSBETSVXILJKT-RJZVVRIISA-N	458.628	2.340	0	40	JEAB	
C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1	49590146	LKYCAYBSWBDCNA-FXAWDEMLSA-N	457.556	2.069	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)NCc1ccc2c(c1)OCO2	57426778	GCQIPSYQHKTKGW-UHFFFAOYSA-N	467.478	2.457	0	40	JEAB	
C[C@@H]1Cc2cc(C(=O)Nc3ccccc3-n3ncc4c(=O)[nH]cnc43)ccc2N1S(C)(=O)=O	106226558	ZIBLGWBTHUYBHH-CYBMUJFWSA-N	464.507	2.072	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O	138889558	NRDFFVLGRFVALC-AWEZNQCLSA-N	489.912	2.341	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223630649	REPADKXSIVLKAQ-QGZVFWFLSA-N	457.552	2.083	0	40	JEAB	
CN(C)C(=O)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	223849591	MDCYUOCZTUKIKU-UHFFFAOYSA-N	461.540	2.345	0	40	JEAB	
COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225655754	YDOKKGCGPNJLAV-SFHVURJKSA-N	491.610	2.412	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225696359	FQEVEBUJSAEVEH-SFHVURJKSA-N	471.579	2.206	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccc(F)cc2)cc1	226027420	COEMLMRUOFEVGP-UHFFFAOYSA-N	463.560	2.352	0	40	JEAB	
CCOCCCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	245229690	DBYRJUVDNRHPKZ-OFCFAQPTSA-N	475.630	2.173	0	40	JEAB	
CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	245240828	UALBMALJKYZROX-RAZVHJQOSA-N	473.366	2.234	0	40	JEAB	
Cc1sc(NC(=O)CN2CC[C@@]3(CCCN3S(C)(=O)=O)[C@@H](O)C2)nc1-c1ccc(F)cc1	257302711	SDZBTRAJDTVQKZ-UWJYYQICSA-N	482.603	2.057	0	40	JEAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1NC(C)=O	575425900	IPXIGIIABJAXMW-QGZVFWFLSA-N	450.538	2.155	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@]1(O)COc1cc(F)cc(F)c1	585282385	ITCGDSUPTJMPDJ-UPVQGACJSA-N	466.500	2.312	0	40	JEAB	
Cc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1	2410420	RJAZQRUHTHFPOW-UHFFFAOYSA-N	459.506	2.490	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccccc1F	9444232	JWJGGSNOMDGYOC-AWEZNQCLSA-N	466.487	2.226	0	40	JEAB	
CC(C)(C)C(=O)/C=c1\s/c(=C\c2c(F)cccc2Cl)c(=O)n1CC(=O)NC[C@@H]1CCCO1	9561649	SGGKJXKEKMJVLZ-RWXUJZKRSA-N	480.989	2.222	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCCOc3ccccc3)CC2)cc1	9715907	LZPRLBOZITUABV-UHFFFAOYSA-N	460.552	2.230	0	40	JEAB	
CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)cc1	9787018	YGBIDDKZXPBKBW-OAHLLOKOSA-N	457.508	2.278	0	40	JEAB	
COc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1	10447128	YSFLKYVNVVOIHM-UHFFFAOYSA-N	459.480	2.123	0	40	JEAB	
CNC(=O)c1ccc(CN(C)C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1	10859503	ARHUGXUTXMDTBA-UHFFFAOYSA-N	475.475	2.378	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccccc1)N1CCCC1	11997753	LPPQJOUPSASDBU-HXUWFJFHSA-N	477.608	2.177	0	40	JEAB	
Cc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](C)N4C(=O)[C@H]5CC=CC[C@H]5C4=O)CC3)n2)cc1	12757219	XQUGNUWEDYWZTD-RLLQIKCJSA-N	463.538	2.029	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1	13502849	JTOHHTAMQJVPSY-NFBKMPQASA-N	491.585	2.457	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O	14118261	BSTPRTVJRYYBQO-HHHXNRCGSA-N	476.577	2.209	0	40	JEAB	
Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)cc1NC(=O)c1ccco1	14850018	CEWABLQRCNNOKP-UHFFFAOYSA-N	490.563	2.045	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	17269514	XAYVULSZPHSUDM-HXUWFJFHSA-N	477.565	2.402	0	40	JEAB	
Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1	20095846	QCSNBQONWZNPRN-SFHVURJKSA-N	482.562	2.439	0	40	JEAB	
Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	20461945	RYTSEUSFNSCOQB-UHFFFAOYSA-N	456.524	2.034	0	40	JEAB	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c1	20517687	YJOVIDPWQILJHJ-NRGSMNHXSA-N	480.952	2.456	0	40	JEAB	
O=C(CN1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)NC[C@H]1CCCO1	22807785	YCROQSBUGMCSDP-OAHLLOKOSA-N	473.624	2.126	0	40	JEAB	
COc1cc2[nH]c3c(=O)n(CCC(=O)NCc4ccc5c(c4)OCO5)cnc3c2cc1OC	23125989	TUURJIDLMGMCEW-UHFFFAOYSA-N	450.451	2.330	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2CC(=O)NCc2ccccc2)CSC3)cc1	23139448	KLNLLFAVVPBBKH-UHFFFAOYSA-N	499.618	2.449	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccccc1OCC	23242835	YVTAQWSCEGIBDK-UHFFFAOYSA-N	474.510	2.461	0	40	JEAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC1)C2=O	23717435	DHYNXDMDLVIUNA-BXKMTCNYSA-N	484.988	2.466	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccncc4)CC3)c2c1	36360671	IUABOIYSXLQTJQ-CRTIWDKESA-N	463.494	2.086	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1cccc(OC)c1OC	37866382	DGKVEKQBCLEETC-IBGZPJMESA-N	463.490	2.485	0	40	JEAB	
COc1ccc2c(CC(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1	40157956	WEKZGEWXXGHMHM-UHFFFAOYSA-N	488.518	2.012	0	40	JEAB	
CCOC(=O)CSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)s1	49586894	RMQNKZPIXXROKW-ZDUSSCGKSA-N	474.561	2.124	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)c1	58191417	FWTSKFYMHLQIHF-UHFFFAOYSA-N	452.460	2.036	0	40	JEAB	
COC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@@H]1c1cccc(Cl)c1	67689656	GOQGGMKZIDTSIX-HSZRJFAPSA-N	496.951	2.035	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	224589325	NGBRASRYARJJLI-QFIPXVFZSA-N	457.596	2.236	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)O)C(=O)[C@@H]43)[C@@H]12	238882025	BUFQNSODZOQQLO-VNRRWZMHSA-N	472.544	2.003	0	40	JEAB	
CN1CCN(Cc2cccc(C(=O)NS(=O)(=O)c3cccc(Br)c3)c2)CC1	257208698	BNHAAYCFRYUHAB-UHFFFAOYSA-N	452.374	2.315	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@H](Cc2ccccc2)C1=O	4057879	MLAGTHKFCHCVGK-HXUWFJFHSA-N	496.564	2.422	0	40	JEAB	
CC[C@H](Sc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)C(=O)N1CCOCC1	8661785	ZNZDFIZQNSFZQF-FQEVSTJZSA-N	466.563	2.439	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O	8894837	LOIXKRNLSKHOBG-VWLOTQADSA-N	496.589	2.366	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)c2cc3sc(Nc4ccccc4)nc3s2)c(=O)n(C)c1=O	9208924	RGCRLFBSUHZCQM-UHFFFAOYSA-N	471.520	2.121	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O	9223037	XBJONRIBRSPHPP-QHCPKHFHSA-N	494.533	2.073	0	40	JEAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1	9442182	XZRYDRDEAATKIA-OAHLLOKOSA-N	469.585	2.274	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2cccnc2)c1	9715316	QHPINBRDBHLGAI-HXUWFJFHSA-N	458.584	2.064	0	40	JEAB	
O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccccc1F	9744610	DMPGRRSWEDKHIV-GOSISDBHSA-N	465.522	2.331	0	40	JEAB	
O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(=O)n(Cc2ccccc2)n1	12592264	DBQNUKLXEDAVPU-UHFFFAOYSA-N	479.496	2.432	0	40	JEAB	
O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	12697092	KOFNESUJNHKZNZ-UHFFFAOYSA-N	456.318	2.195	0	40	JEAB	
C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	12865190	MJBGIYBYCIREOE-YWZLYKJASA-N	486.569	2.432	0	40	JEAB	biogenic
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccccc1OC	13552501	MWJMXDNFEKYKCZ-FGZHOGPDSA-N	450.539	2.219	0	40	JEAB	
CCCc1nc2c3ccccc3n(CC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)n2n1	15823752	QMINGRAOOCFRPT-UHFFFAOYSA-N	460.538	2.354	0	40	JEAB	
CCc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(OC)cc3)CC2)s1	15884188	SKNNFRQTTFIOFR-UHFFFAOYSA-N	485.595	2.354	0	40	JEAB	
COc1ccc2c(C)c(CC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)oc2c1OC	20650848	HOSLQVODTWAJAP-UHFFFAOYSA-N	451.523	2.443	0	40	JEAB	
COCCCN1C(=O)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	20760260	KCYWLJXGKNZHBW-OYSWMMLKSA-N	458.518	2.168	0	40	JEAB	
O=C(CN1CCN(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)CC1)N1CCOCC1	22933156	LQIXSYZBAIXGDW-HSZRJFAPSA-N	480.634	2.343	0	40	JEAB	
COc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1	23873234	YNVMJSGSLVEQDD-OAQYLSRUSA-N	471.579	2.259	0	40	JEAB	
Cn1c(CCC(=O)Nc2ccc(-c3nnco3)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	24842625	UJDACONLIBDBQV-UHFFFAOYSA-N	496.549	2.216	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccccc1	25066560	HOIDGXUKNLKMQI-PXNSSMCTSA-N	488.562	2.201	0	40	JEAB	
CS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	32936616	UIXRZOILUNHWJH-UHFFFAOYSA-N	456.973	2.458	0	40	JEAB	
C[C@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	36329735	SJYPWFBTKCGAQR-GOSISDBHSA-N	471.579	2.132	0	40	JEAB	
CC(C)(C)NC(=O)[C@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)C=C[C@@]12O3	100431158	AHRVUJMZKAJYSS-PTFFIVOFSA-N	467.566	2.260	0	40	JEAB	
C[C@@H](OC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102387016	DFRIGQFLCYNRJR-BRSBDYLESA-N	450.557	2.404	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222381742	UAQJKNKQPBMORG-GOSISDBHSA-N	489.594	2.433	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCOCC1	223594508	CLYDNTJKKBAWPM-UHFFFAOYSA-N	472.523	2.005	0	40	JEAB	
Cc1ccc(Cl)cc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O	409028234	JXUUDVCXRHEWGB-UHFFFAOYSA-N	479.986	2.488	0	40	JEAB	
Cc1ccc(OC[C@@]2(O)COCCN(Cc3cccc(OCCN4CCOCC4)c3)C2)cc1	585281607	MUNHFYBNQHWRPE-SANMLTNESA-N	456.583	2.348	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3cn(C)cn3)CCOc3ccccc3C(=O)N(CC1)CC2	643574273	MPWUQWNNLJXOLC-UHFFFAOYSA-N	467.570	2.094	0	40	JEAB	
Cc1nc(/C(N)=C/N2CCOc3cc(-c4cnn(C(C)(C)C(N)=O)c4)ccc3C2)n(C(C)C)n1	936068986	FLAQCGIIJLWYKU-ZHZULCJRSA-N	464.574	2.403	0	40	JEAB	
COc1ccc(CN2[C@@H]3CN(C(=O)c4c(F)cccc4F)C[C@@H]3OCCS2(=O)=O)cc1	1534645874	OQERBIFRFNRYOM-MOPGFXCFSA-N	452.479	2.029	0	40	JEAB	
CC(C)C[C@H](N)COc1ccc(Cl)cc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O	2037879571	DZFVVWCKHDUPCZ-CQEAQJRCSA-N	486.009	2.187	0	40	JEAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1	2332242300	ZXDJCHZWZGNMGP-VABKMULXSA-N	469.630	2.358	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2c(=O)n3ccccc3nc2s1	3214332	HPZXILFEKJLJGW-UHFFFAOYSA-N	470.532	2.182	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1	4399785	YPKUICDFIRFMSC-IBGZPJMESA-N	485.566	2.493	0	40	JEAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O	8881795	QMCKTKXDTJKFSS-OAHLLOKOSA-N	474.491	2.268	0	40	JEAB	
Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)s1	8899083	ZIOUWCWXVHTMPW-UHFFFAOYSA-N	483.641	2.198	0	40	JEAB	
CCCCCCn1nc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1=O	9128171	HMSXMNHQYLNZSR-UHFFFAOYSA-N	486.550	2.420	0	40	JEAB	
O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1nc2ccccc2[nH]1	9130325	LDLRPHILBULWOA-UHFFFAOYSA-N	470.942	2.273	0	40	JEAB	
COC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC	9245515	SJKKIQWVWYDULD-UHFFFAOYSA-N	492.579	2.467	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	9516610	KUUMFVCQVCCMJF-FQEVSTJZSA-N	481.571	2.402	0	40	JEAB	
CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O	9585832	DXPDXIKLKIOBFZ-JOCHJYFZSA-N	490.438	2.332	0	40	JEAB	
COc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1	9747113	JQRFFEJVICYEDK-HNNXBMFYSA-N	451.570	2.445	0	40	JEAB	
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3c(cnn3CCO)c2=O)cc1	10188025	ZJLNIRCFQGXANT-IBGZPJMESA-N	478.534	2.033	0	40	JEAB	
CCOC(=O)[C@H]1CCCCN1Cn1c(=S)oc2ccc(S(=O)(=O)N3CCOCC3)cc21	12522763	OEXLEIFKFPAYGX-MRXNPFEDSA-N	469.585	2.360	0	40	JEAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)Nc1ccccc1	12524984	FVYPMKXSZOJHHR-LJQANCHMSA-N	474.583	2.349	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Sc3nncn3C)cc2)cc1	12650076	DKLRXNLLNJAMNL-UHFFFAOYSA-N	453.571	2.017	0	40	JEAB	
Cc1ccc(NC(=O)CCn2c(=O)oc3cc(S(N)(=O)=O)ccc32)c(Br)c1	12933538	XYQUZMZUSRGCMY-UHFFFAOYSA-N	454.302	2.342	0	40	JEAB	
COc1ccc(CCN2C[C@H](C(=O)N(C)CC(=O)Nc3cccc(F)c3)CC2=O)cc1OC	12973583	IVVTUJYGTYATMH-QGZVFWFLSA-N	457.502	2.331	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)NC(CC)(CC)C2=O)sc2c1CCC2	13040469	CGPJXZXBRPSMKD-UHFFFAOYSA-N	465.528	2.006	0	40	JEAB	
Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c1C(=O)O	13121153	FEGDGGITAARNFN-CYBMUJFWSA-N	480.564	2.480	0	40	JEAB	
CC[C@H](NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)C(=O)N1CCC(C(=O)O)CC1	13591164	KHSHYEPJZDEVFB-IBGZPJMESA-N	458.511	2.261	0	40	JEAB	
C[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1	14230297	OTYVZXCOIMQEAU-SFHVURJKSA-N	459.568	2.032	0	40	JEAB	
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	17126388	IHPTWWWFGHKBDS-IOFSEFHDSA-N	461.628	2.350	0	40	JEAB	
Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	18825186	DTISLDAYDGUMJD-UHFFFAOYSA-N	462.593	2.034	0	40	JEAB	
COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1F)C(=O)OC	20744422	JHTSGPSOJNLFAS-MAUKXSAKSA-N	452.870	2.354	0	40	JEAB	
C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22130752	YCSZZUBJROMVEE-CQSZACIVSA-N	456.568	2.209	0	40	JEAB	
C[C@@H]1CN(C(C)(C)CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C[C@@H](C)O1	25148476	BYHHOXMUOCNPFS-HUUCEWRRSA-N	483.539	2.364	0	40	JEAB	
O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1	27748818	YSGCXYQPSURZLV-BLLLJJGKSA-N	456.314	2.398	0	40	JEAB	
C[C@@H](C(=O)Nc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1	32806002	ICXQQSFQUSSGRS-INIZCTEOSA-N	479.562	2.343	0	40	JEAB	
O=C([C@H]1CCCN1C(=O)c1ccccc1O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	32913596	GXWMIYPFKPLERV-HSZRJFAPSA-N	497.617	2.409	0	40	JEAB	
CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1	32966976	RMTGDAYAEOMBBD-UPVQGACJSA-N	451.567	2.373	0	40	JEAB	
CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)C1=O	39983585	RKCDMXDCLLULHW-NKNQFRNOSA-N	498.561	2.446	0	40	JEAB	
C[C@@H](OC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1	40123151	RIBZHMUWYDDJPS-QGZVFWFLSA-N	469.538	2.223	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCN(Cc4ccc(Cl)cc4)CC3)n2Cc2ccccc2)n(C)c1=O	54263558	DRAYGDQEXPXDLL-UHFFFAOYSA-N	478.984	2.458	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(c3ncc(S(=O)(=O)c4ccc(C)cc4)c(N)n3)CC2)cc1	71771796	DKJSFFYLZJMQNM-UHFFFAOYSA-N	480.594	2.269	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1	106200449	RBFWFUXSKNYWTN-INIZCTEOSA-N	460.508	2.299	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222815631	IQMHZUTYQLYGRA-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1	224391344	PFRSDWCWQOUHCE-UHFFFAOYSA-N	490.519	2.473	0	40	JEAB	
O=C(COc1ccc2ccccc2c1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224491901	IFVGILNLVPNKBL-UHFFFAOYSA-N	470.547	2.435	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCCN2c3ccccc3C[C@H]2C)cc1N1C(=O)CCC1=O	260793398	JCLHJYPNYREFGD-MRXNPFEDSA-N	457.552	2.468	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N[C@H](C)c1cc(OC)ccc1OC)c1ccc2c(c1)OCO2	260846795	ZMMTWZDEWXSDCA-CQSZACIVSA-N	450.513	2.466	0	40	JEAB	
C[C@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)c1ccccc1	408662691	XLHNINKYFWTUDL-WMLDXEAASA-N	488.338	2.363	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)CC1	409262402	ILHRFKOWQPQAPN-UHFFFAOYSA-N	460.980	2.455	0	40	JEAB	
COc1ccc(CN2C[C@]3(CCN(C(=O)C4CC(O)C4)C3)Oc3ccccc3S2(=O)=O)cc1	585091865	SXANBEDCPWBESD-RGELYXPASA-N	472.563	2.021	0	40	JEAB	
O=S1(=O)CCO[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@H]2N1Cc1cccc(F)c1	1534645789	DIJZSDPWLJGLHU-MOPGFXCFSA-N	474.963	2.083	0	40	JEAB	
CCOc1cc(S(=O)(=O)NC[C@H]2OCCc3ccccc32)c(OCC)cc1-n1cnnn1	1325364	CVMLKLIHTDHTIG-HXUWFJFHSA-N	459.528	2.052	0	40	JEAB	
CCCCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2cc(S(N)(=O)=O)ccc21	3480488	FJDSKLLZOWFKRX-UHFFFAOYSA-N	465.557	2.195	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)cc1	5433869	JDWXGIVOENTTNQ-RAUXBKROSA-N	458.565	2.439	0	40	JEAB	biogenic,in-vitro
CCOC(=O)CNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C	6547151	UXDLDFCYPPAIDP-IBGZPJMESA-N	499.549	2.101	0	40	JEAB	
CN(C)c1ccc(NC(=O)CN(Cc2cccnc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1	8695855	JXNGSBNCALKXIN-UHFFFAOYSA-N	471.517	2.344	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	9189949	YKAMVSIMXPPYMV-RUZDIDTESA-N	461.449	2.391	0	40	JEAB	
O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	9846650	UHAZBAMOBMQEHL-CVEARBPZSA-N	468.626	2.441	0	40	JEAB	
CN1C(=O)c2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)cc2C1=O	10187184	VGKFWASSAFWELA-ZDUSSCGKSA-N	453.929	2.419	0	40	JEAB	
O=C(CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCCC2)NCc1ccc2c(c1)OCO2	10255488	YRNUXFILPJQRPI-MRXNPFEDSA-N	457.552	2.438	0	40	JEAB	
COc1ccc2c(COC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1	10473825	JIMPHLRFOPFDBW-UHFFFAOYSA-N	489.502	2.188	0	40	JEAB	
Cc1c(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)sc2nc3n(c(=O)c12)CCCCC3	11061876	HSRCLADZLPBRIH-UHFFFAOYSA-N	487.559	2.494	0	40	JEAB	
O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	12714492	RDXHSRBIAHUAFI-UHFFFAOYSA-N	470.599	2.148	0	40	JEAB	
CCCn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c(=O)n(C)c1=O	13012241	MWNJODLYQBWBMC-FQEVSTJZSA-N	491.500	2.033	0	40	JEAB	
COc1cccc(CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	13040230	IVDJDNUKHWIKEY-UHFFFAOYSA-N	451.976	2.314	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc(Cl)cn1	13141896	PSCIGNVURSXEBL-UHFFFAOYSA-N	474.322	2.205	0	40	JEAB	
COc1ccccc1N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1=O	13145828	XHLJWRJTNOKUHQ-AWEZNQCLSA-N	483.999	2.296	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1	13514142	NXKJNEYDLLFKOL-UHFFFAOYSA-N	470.536	2.360	0	40	JEAB	
CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	13564844	NFNXLMSIUHEWBZ-JOCHJYFZSA-N	479.549	2.290	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)NCc1ccco1)OCO3	19940500	AJERPYKOINRWSQ-UHFFFAOYSA-N	484.578	2.449	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCN(C)CC3)cc2c1	20080536	XNTCILFHFRRWKE-XMMPIXPASA-N	489.580	2.307	0	40	JEAB	
CN1CCN(CCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	22829680	LROKTUWCSWBHFI-UHFFFAOYSA-N	465.019	2.289	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1	25057932	MEWPQJQBYJIRBK-NHCUHLMSSA-N	460.552	2.133	0	40	JEAB	
CCn1c(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	32667853	HFHMJWNWVXNVQL-QHCPKHFHSA-N	499.549	2.002	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4Cl)c(=O)c3s2)C1	33141185	HYIVSRLRFXGDFX-CYBMUJFWSA-N	474.974	2.498	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccccc1C(=O)NC1CC1	35421621	DQSRBZVWQHQDSX-SFQUDFHCSA-N	468.579	2.136	0	40	JEAB	
O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O	61718401	UAYDOLPZJUNNAO-SFHVURJKSA-N	456.296	2.485	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	71853525	GQDZCXIWMDYOOO-INIZCTEOSA-N	475.583	2.182	0	40	JEAB	
COCCNC(=O)CN1CCN(Cn2nc(Nc3ccccc3Cl)sc2=S)CC1	89414615	RYCUPNDXXYKCMA-UHFFFAOYSA-N	457.025	2.409	0	40	JEAB	
CCOc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	100177369	HMDPXIIZPZEVNL-QFIPXVFZSA-N	488.422	2.123	0	40	JEAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)c(OC)cc21	101035593	NYNMAEOCSHMSNQ-DQRAZIAOSA-N	479.580	2.358	0	40	JEAB	
CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c(C)nn(CC)c3C)c(=O)n12	105543267	RWVCRHKASXVSNZ-WDFALNLUSA-N	466.563	2.082	0	40	JEAB	
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	123186888	ZFFFJLDTCLJDHL-NOYKXTISSA-N	496.641	2.304	0	40	JEAB	
COc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1S(=O)(=O)N1CCCCC1	223951752	IKMLIMZAIGGINZ-UHFFFAOYSA-N	495.623	2.270	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225463621	WOEBVUZAZOJPGZ-OLMNPRSZSA-N	476.371	2.254	0	40	JEAB	
COc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408619577	JLCCRHWRQNVVPS-UHFFFAOYSA-N	488.566	2.311	0	40	JEAB	
CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1	408693097	HDCUGHYEUVYQRV-INIZCTEOSA-N	475.567	2.497	0	40	JEAB	
Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	3408841	IKFFNUMQIIWNOF-UHFFFAOYSA-N	481.530	2.280	0	40	JEAB	
CC1(C)O[C@@H]2[C@H](O1)[C@H](n1ccc(=O)[nH]c1=O)O[C@@H]2C1N(c2ccccc2)CCN1c1ccccc1	5462130	ZZNMJLXVXYHJTK-GRSYGWAWSA-N	476.533	2.307	0	40	JEAB	
COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)cc1	9377489	WTKXUVUJNFQIHK-UHFFFAOYSA-N	457.508	2.477	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4cccc(F)c4)[C@@H]3SC2)s1	9431580	CEIIZOYRZHHUIO-LRDDRELGSA-N	466.541	2.130	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)cc1	9715007	QDIRVHQKFPQOGU-UHFFFAOYSA-N	458.452	2.477	0	40	JEAB	
O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)NCc1ccc(F)cc1	11666304	SHIMHNXMHWCWIZ-UHFFFAOYSA-N	469.498	2.405	0	40	JEAB	
CCCn1c(COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21	12525179	BRNUBYLOUYUKHU-INIZCTEOSA-N	488.566	2.382	0	40	JEAB	
Cc1cc(C)n2c(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)nnc2n1	12549423	FYRFIGBPEKIXPP-UHFFFAOYSA-N	454.965	2.376	0	40	JEAB	
CC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(OC)cc1	13502872	VVZMJOBDXBKZNC-UNMCSNQZSA-N	489.594	2.081	0	40	JEAB	
COc1cccc(CNC(=O)[C@H](C)NC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)c1	13689451	YYQLPAABLBSKLP-KRWDZBQOSA-N	463.538	2.349	0	40	JEAB	
COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)n1	14016726	JYJBBJGFDAQLIB-ZDUSSCGKSA-N	456.977	2.404	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	15718883	DCORULOKZJVGBJ-QGZVFWFLSA-N	495.598	2.066	0	40	JEAB	
CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O	15959805	XIVFAQOUGWNBFA-MCMMXHMISA-N	488.537	2.316	0	40	JEAB	biogenic
Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCCC2)c1	17135565	OBCYYLAMSSTKRN-UHFFFAOYSA-N	454.556	2.084	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)n1	22802157	OGJWCRUQOZHFAJ-UHFFFAOYSA-N	450.522	2.401	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)cc2)C[C@@H](C)O1	24655767	VOXWGDGTMGKSQG-LMMKCTJWSA-N	460.552	2.397	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)nc1	32869586	QKLYGWJZLNIWTL-UHFFFAOYSA-N	450.586	2.289	0	40	JEAB	
COCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C1=CCCCC1	36386247	RKOJGYACRRESFR-UHFFFAOYSA-N	493.626	2.087	0	40	JEAB	
COc1ccccc1N1CCN(Cc2coc(O)c(CN3CCN(c4ccccn4)CC3)c2=O)CC1	101373871	DNYOZJUCMXORFW-UHFFFAOYSA-N	491.592	2.393	0	40	JEAB	
O=C(CN1CCN(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1)Nc1ccccc1C(F)(F)F	102645560	ZLDXFOYVXIZNGY-HZPDHXFCSA-N	450.461	2.170	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCCC3)cc2)C[C@@H](C)O1	106174957	CIDXFEZVBRRXRR-YOSAUDMPSA-N	499.633	2.448	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223076546	JWSSCEJUPRSDBZ-OAQYLSRUSA-N	461.584	2.323	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225461209	SGMHQBNWHAXXIO-SFHVURJKSA-N	491.610	2.412	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1	245230808	ZHPYJZZZKXKBRN-PYGMUTEBSA-N	458.559	2.423	0	40	JEAB	
CC(C)n1cnc2cc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(O)nc3=O)CO4)ccc21	257331066	XRGCGPRAOXOXBR-HYBUGGRVSA-N	499.543	2.406	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)c1	409321251	SFZVXYIZMGPRAA-UHFFFAOYSA-N	454.888	2.318	0	40	JEAB	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	3368525	ZMYVIFFCVNQDOD-UHFFFAOYSA-N	468.450	2.420	0	40	JEAB	
O=C(Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(S(=O)(=O)c3ccccc3)C1)C2)c1cccnc1	5433846	VSBZRAARPUEQML-FUHWJXTLSA-N	450.520	2.304	0	40	JEAB	biogenic,in-vitro
CCOC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C	5542185	SWOVJOSFBUHPNM-RTBURBONSA-N	463.575	2.333	0	40	JEAB	
COc1cc(C(=O)N2CCN(C(=O)[C@H](Cc3cc(C)ccc3C)NC(C)=O)CC2)cc(OC)c1OC	6551714	NDRCVUONWHZQCH-QFIPXVFZSA-N	497.592	2.361	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCN(C(=S)Nc4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O	8775348	MLNPEUXEHSAUDX-UHFFFAOYSA-N	489.605	2.001	0	40	JEAB	
CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC3(CC2)OCCO3)s1	8912351	HDWMGNSVQAIBQS-UHFFFAOYSA-N	479.001	2.376	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	9156455	OPZXVFCXWJXWJT-ZDUSSCGKSA-N	450.904	2.219	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1	9190973	KUFZBJNJFHFBPA-WIYYLYMNSA-N	489.569	2.313	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1	9389320	CFOIGGUPCSXDOH-KOSHJBKYSA-N	469.563	2.431	0	40	JEAB	
CCOc1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc2-c2cccnc2)cc1	9510334	FUCVOSRUWIWDMM-INIZCTEOSA-N	473.580	2.123	0	40	JEAB	
COC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12	9590599	NGORBYCFSHFAQJ-WBVHZDCISA-N	458.268	2.365	0	40	JEAB	
COc1ccc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)cc1	10214183	VVSWCCXLCDTHKQ-NRFANRHFSA-N	463.508	2.195	0	40	JEAB	
Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1	10434002	SMZSZQRINSWSQY-INIZCTEOSA-N	453.586	2.492	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1	12483333	LWKJSYUFAICOJQ-UHFFFAOYSA-N	466.512	2.438	0	40	JEAB	
COc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N1CCOCC1	12645557	IZAVNFVSRWZKQZ-CSKARUKUSA-N	492.594	2.279	0	40	JEAB	
O=C(NC1CC1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12772301	PXDJEXMICJPOHU-UHFFFAOYSA-N	485.562	2.389	0	40	JEAB	
CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1	12815867	FSSDSGUEPOMUJD-UHFFFAOYSA-N	458.584	2.357	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCCCC1	12861016	CZSXIGYWTJIZFF-QRWLVFNGSA-N	453.586	2.262	0	40	JEAB	
CCC(C)(C)NC(=O)[C@H](C(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150999	CFDATYMKZOQUES-NQIIRXRSSA-N	485.622	2.441	0	40	JEAB	
O=C1C[C@H](N2CCN(c3ccccn3)CC2)C(=O)N1c1ccc(I)cc1	18183036	YBYFYBVXLQYFAG-INIZCTEOSA-N	462.291	2.140	0	40	JEAB	
O=C(C[C@]1(O)C(=O)N(CN2CCC3(CC2)OCCO3)c2ccccc21)c1ccc2c(c1)OCO2	20428584	PKBXPJXWSGSCHQ-RUZDIDTESA-N	466.490	2.019	0	40	JEAB	
COc1ccc(CN2CCCN(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1	23007557	IPXPSRXAUCZBAX-UHFFFAOYSA-N	459.612	2.424	0	40	JEAB	
COc1cccc([C@@]2(C)NC(=O)N(NC(=O)c3ccc(CNC(=O)NC(C)C)cc3)C2=O)c1	23845499	ITOIABMDHSXFKR-HSZRJFAPSA-N	453.499	2.015	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(=O)[nH]c1=O	24174408	KRKFVSWFNXWXFT-UHFFFAOYSA-N	498.609	2.456	0	40	JEAB	
Cc1cccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)c1	30504068	WVOOQLXESXYXIB-SFTDATJTSA-N	487.578	2.284	0	40	JEAB	
NC(=O)[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccccc1	32879034	GAOBUTKXEIDWEI-QAPCUYQASA-N	452.916	2.181	0	40	JEAB	
COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)ccc1OC(F)F	36254152	BYGFQJNMTSKOCF-UHFFFAOYSA-N	461.512	2.303	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1	40176779	OGEHWMNYLPBKMM-UHFFFAOYSA-N	465.553	2.171	0	40	JEAB	
COc1cccc(CNC(=O)Cn2nc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n3c2=O)c1	64580787	QKNQYKFNAQBAAR-UHFFFAOYSA-N	483.528	2.493	0	40	JEAB	
CCCc1sc(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)nc1C(=O)OC	72326205	CMAFAUVZGYCTHS-HNNXBMFYSA-N	456.524	2.472	0	40	JEAB	biogenic
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@@H]31	101174906	FEHJPMWOXRMNKA-XBFYUTOUSA-N	472.544	2.090	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccccc1)S(C)(=O)=O	216287465	VREWPPIZQMZGMX-OAHLLOKOSA-N	475.552	2.071	0	40	JEAB	
CCCN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2	253400619	LLGZRCYAYFKLMX-VUKYNOIASA-N	455.599	2.295	0	40	JEAB	
CC(=O)N[C@@]12CCNC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1ccc(OCCN3CCCC3=O)cc1)C2	257311194	UIIIJIDXXDTXTE-OROMBRFGSA-N	490.604	2.369	0	40	JEAB	
O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CSC[C@@H]1O	524731156	LOAZYIJBDDVONP-SKDZVZGDSA-N	455.488	2.342	0	40	JEAB	biogenic
Cc1nc(CN2CC[C@]3(CN(C(=O)C4CC(O)C4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1	585106449	JPZHCVCAQAUMSH-WSNCNUTRSA-N	457.600	2.345	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccc(C)nc4)CC3)O2)cc1	2055795662	ALYBINSLMBRFOU-QFIPXVFZSA-N	475.549	2.442	0	40	JEAB	
O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)no2)CC1	1238073	YIRULZAXOKEDER-SFHVURJKSA-N	460.556	2.310	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1COCCO1)S(=O)(=O)c1ccc(F)cc1)OCCO3	1335159	DKMCMPUNISGBPN-SFHVURJKSA-N	490.509	2.045	0	40	JEAB	
Cc1ccc(CN2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1	8775366	KABQZXQTBIXRPD-UHFFFAOYSA-N	458.566	2.113	0	40	JEAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1ccccc1	9057869	MQMVVUDIIZHFJS-QGZVFWFLSA-N	481.596	2.099	0	40	JEAB	
Cc1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9096852	AYHPVASBWVSYTI-UHFFFAOYSA-N	487.578	2.412	0	40	JEAB	
Cc1c(CCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12	9340753	LHJOSHZPGJPXJT-MSOLQXFVSA-N	461.536	2.352	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCc2ccncc2)c(=O)c2cc3c(cc21)OCO3	9411090	XPKVKMCHALQKAE-SFHVURJKSA-N	482.562	2.313	0	40	JEAB	
Cc1cc(NC(=O)CNc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)no1	9603988	KENXRLOVNZMJPD-UHFFFAOYSA-N	463.560	2.045	0	40	JEAB	
Nc1cc(N)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1	9672472	QLFWMPSAGMYZAS-UHFFFAOYSA-N	456.981	2.200	0	40	JEAB	
Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1Cc1ccccc1	9713585	IQIPMTPICDUIQS-UHFFFAOYSA-N	487.607	2.387	0	40	JEAB	
CN(CCS(=O)(=O)N1CCN(c2ccccc2Cl)CC1)S(=O)(=O)c1ccc(F)cc1	10237738	DYUAIHKIJUQOKA-UHFFFAOYSA-N	475.995	2.252	0	40	JEAB	
COc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c(=O)[nH]c2c1	11726463	RYLNXJZUSRVOSJ-UHFFFAOYSA-N	455.536	2.294	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N3)CC1	12390773	ZJTXOBBUYVCCKG-HNNXBMFYSA-N	473.917	2.267	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1	12815896	FFJCVPLSBUHBDB-UHFFFAOYSA-N	459.616	2.427	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1)Nc1ccc(OC(F)(F)F)cc1	12902208	LTWRMOLQPIAYAC-IBGZPJMESA-N	477.439	2.450	0	40	JEAB	
O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	13126724	OHYVQMKJNZCLJJ-UHFFFAOYSA-N	462.572	2.445	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N[C@H](C)c1ccccc1	13721294	RJTSTMBUYOMGQR-CQSZACIVSA-N	452.554	2.437	0	40	JEAB	
Cc1cccc(Cn2c(CN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	20354930	QUYHMIYPKXWPPN-UHFFFAOYSA-N	458.566	2.098	0	40	JEAB	
CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1	20485856	HBVMNHJBJUKBGH-UHFFFAOYSA-N	489.579	2.245	0	40	JEAB	
COc1cc(Cn2c(O)c([C@H]3NCCc4c3[nH]c3ccc(OC)cc43)c(=O)[nH]c2=O)cc(OC)c1	20756313	BJILTRCVLSTIJL-JOCHJYFZSA-N	478.505	2.033	0	40	JEAB	biogenic
O=C(Cn1nc2c3cc(-c4ccc(F)cc4)nn3ccn2c1=O)N1CCN(c2ccccc2F)CC1	38487196	OKRMXIMQGOAFON-UHFFFAOYSA-N	489.486	2.438	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(SCc3nc(C)no3)cc2)cc1	40057856	NZSNAGHOGMFSOQ-UHFFFAOYSA-N	462.553	2.387	0	40	JEAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc3nsnc3c2)c1	57328383	CSVHYCIEJJZCFZ-UHFFFAOYSA-N	457.537	2.441	0	40	JEAB	
CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccnc(N3CCN(C)CC3)c1)C2=O	72282589	MEDYRDQLDIIZRH-UHFFFAOYSA-N	484.645	2.367	0	40	JEAB	
CCOc1ccc(-n2nnnc2S[C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	136086503	UOMKLZQLHJLXKU-IXDOHACOSA-N	466.567	2.349	0	40	JEAB	
CC(C)CN1C(=O)C2(CCN(C(=O)Cn3cccnc3=O)CC2)C[C@@H]1Cc1ccc(F)cc1	257209495	BQQSFZNPALUJQH-NRFANRHFSA-N	454.546	2.491	0	40	JEAB	
C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C	883791	BGZLBRZPRLALBE-CALCHBBNSA-N	493.655	2.385	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4OC)CC3)nc21	2300881	SWTHZOOIUCYLFW-UHFFFAOYSA-N	468.539	2.037	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(N)=O)c1C	3343106	OHZRAHPIKNQGAS-KRWDZBQOSA-N	454.483	2.295	0	40	JEAB	
CC1(C)O[C@H]2[C@H](O1)[C@@H](C1N(c3ccccc3)CCN1c1ccccc1)O[C@H]2n1ccc(=O)[nH]c1=O	5462133	ZZNMJLXVXYHJTK-HOUBMWHVSA-N	476.533	2.307	0	40	JEAB	
O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)NC[C@@H]1CCCO1	9517964	NRHLVVVGMDUYQS-DOMZBBRYSA-N	479.559	2.056	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1	9518109	AKGLVBSBSDGAPW-UHFFFAOYSA-N	494.577	2.054	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1	9540584	DMOYSEUGGAKUBN-UHFFFAOYSA-N	461.521	2.396	0	40	JEAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(CN2CCCC2=O)cc1	9643036	ZYKMOSJDAHUNCG-UHFFFAOYSA-N	450.539	2.356	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc(=O)n2ccccc2n1	11301663	CSHRMWDDNKXSIT-QGZVFWFLSA-N	481.983	2.491	0	40	JEAB	
COc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)c(OC)c1	11665888	PDGLIBKGCSXVHE-UHFFFAOYSA-N	463.473	2.329	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(-n2cncn2)cc1	12568239	FYNSKZWKOOTVBQ-OXQOHEQNSA-N	455.540	2.216	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(CCO)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	12702495	WHOFNVPVQYJTBO-OAQYLSRUSA-N	470.505	2.002	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3c4ccccc4CC[C@@H]3C)CC2)cc1OC	12735569	VQSWEQYERIBJKI-SFHVURJKSA-N	473.595	2.378	0	40	JEAB	
CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCN(S(N)(=O)=O)CC1	12977528	HVUCWKFNXNUXBB-UHFFFAOYSA-N	487.003	2.005	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1	13063500	FYDRCYMDMNRXMF-LJQANCHMSA-N	473.595	2.352	0	40	JEAB	
C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	13120255	REIZMXZFJJGTDP-KRWDZBQOSA-N	492.967	2.382	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c1	13120977	ATLWYHLCSGMSLZ-JOCHJYFZSA-N	456.524	2.171	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c1	13130110	LGVPXABYCVNIGO-DEOSSOPVSA-N	484.578	2.439	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1	13149850	BKSOLFQEIGMNCA-IYBDPMFKSA-N	463.522	2.396	0	40	JEAB	
O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	13656226	AROFNNRPPUCEDS-HDAJJNEKSA-N	450.520	2.283	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2cc(F)cc(F)c2)CCN1S(=O)(=O)c1cc(F)cc(F)c1	14101848	PQNBJWFLDMIQCD-LLVKDONJSA-N	452.451	2.327	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1	14232809	CAOPRDPTXNNBTO-MRXNPFEDSA-N	473.551	2.453	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl	14237706	SKRJXAGFGOWKFD-UHFFFAOYSA-N	491.957	2.053	0	40	JEAB	
CCOc1ccccc1OCC(=O)N(CCCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	14509544	PQMUSVAYWUKRDC-UHFFFAOYSA-N	482.537	2.014	0	40	JEAB	
COCc1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1	15673430	HIGKQRSCOGRDHO-ROUUACIJSA-N	467.570	2.486	0	40	JEAB	biogenic,in-vitro
CSCC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	15971744	QSDIRSLUNYOLSF-FLGLUGIDSA-N	494.411	2.102	0	40	JEAB	
O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20642610	WMWMUWNWRATZPC-LJQANCHMSA-N	491.573	2.208	0	40	JEAB	
COc1cn(CC(=O)Nc2ccc(F)cc2F)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	22698607	MWHDLDJEFKJACY-UHFFFAOYSA-N	486.475	2.325	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1	23004355	AEOKJVHOUVLRGI-UHFFFAOYSA-N	494.574	2.431	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2S(C)(=O)=O)NC(=O)N[C@H]1c1ccc(OC)cc1	24162943	RJGYJHCPLZOPIF-FQEVSTJZSA-N	488.518	2.127	0	40	JEAB	
O=C(c1cc(-n2cnnn2)ccc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1	31810970	MAXRDUAPCQTSMM-UHFFFAOYSA-N	471.315	2.112	0	40	JEAB	
COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)CN2CCOCC2)cc1	36393674	XPIUFRGSSOUUKN-QFIPXVFZSA-N	472.567	2.077	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)c2sccc2S(=O)(=O)N2CCSCC2)c1	62566554	SKUQCYZBVOMMIW-UHFFFAOYSA-N	486.593	2.298	0	40	JEAB	
COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN3CCN(C4CCOCC4)CC3)c1=O)CC2	101374230	XQTLNLPYZHEKEG-UHFFFAOYSA-N	499.608	2.218	0	40	JEAB	
COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1	103513934	GKJAFZSRTUSKNQ-BRKWEVRTSA-N	459.458	2.063	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222794223	FYLDDHLILOBIPA-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223439201	NTDIOOWBUBIYMI-FQEVSTJZSA-N	465.547	2.154	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223486242	YOQDLDJKNMNLDI-HXUWFJFHSA-N	467.538	2.327	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223609280	SVMFXYDVDHXWGR-GOSISDBHSA-N	491.610	2.332	0	40	JEAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224500068	LKSLQOBZNORLRJ-GOSISDBHSA-N	471.579	2.063	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1C(=O)N1CCOCC1	224611052	VUGLUQDFIAVGGS-UHFFFAOYSA-N	473.595	2.242	0	40	JEAB	
COc1ccc2nc(NS(=O)(=O)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)sc2c1	1554499837	IJHRVRIMKBKHDR-LBPRGKRZSA-N	456.571	2.279	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccco1)Cc1cc2cc(OCC)ccc2[nH]c1=O	928115	RVWRNNFOFMRJKS-UHFFFAOYSA-N	466.498	2.272	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	1782014	CSPRGWWRNRXUMD-LPRAYXGFSA-N	496.516	2.401	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nc(OC)n1	2500430	PVDKPFDJOGVKEC-UHFFFAOYSA-N	464.525	2.404	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(Br)c1	3377365	BFLXPGLOZXZGCH-UHFFFAOYSA-N	467.341	2.139	0	40	JEAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	4534324	OJBXRIGCBKNSQC-PMACEKPBSA-N	469.538	2.051	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	6281180	CGXIDUCNCUFYKB-GHTZIAJQSA-N	481.557	2.300	0	40	JEAB	
C[C@@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9256038	XWWXBEWOVVFTDH-CQSZACIVSA-N	474.568	2.272	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)n(C)c1=O	9257773	GIUABFJXXKGKGJ-KRWDZBQOSA-N	451.914	2.187	0	40	JEAB	
COc1cccc(-n2cnnc2SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c1	9368700	MEIHQUCOPVAAKI-QGZVFWFLSA-N	450.586	2.326	0	40	JEAB	
COc1ccccc1-c1nc(SCC(=O)N2CCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1	9517544	BORKOERMUOELEY-UHFFFAOYSA-N	489.557	2.384	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccn4)CC3)nnc2N2CCOCC2)cc1	9753676	QWYCJTDQNAMITC-UHFFFAOYSA-N	479.610	2.248	0	40	JEAB	
CN(C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)[C@@H]1CCS(=O)(=O)C1	9882204	PFUANEPXHMGAQF-CQSZACIVSA-N	469.412	2.040	0	40	JEAB	
CCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13012551	INQWYYXYTAVPSX-UHFFFAOYSA-N	461.522	2.351	0	40	JEAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCCCc1ccccc1	13548402	FJXQDBTUJVQZFY-TZIWHRDSSA-N	457.596	2.341	0	40	JEAB	
Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nn1-c1ccccc1	14083863	IVGAIUNOFXYGQU-SFQUDFHCSA-N	464.547	2.299	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1	14817678	VNYSPTLEHNYQBL-UHFFFAOYSA-N	475.542	2.338	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC)c(OC)c3)CC2)c1	20016636	FNVXCIPAGBQQKZ-UHFFFAOYSA-N	478.567	2.438	0	40	JEAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)c1	22534094	HIYKISSZOITBIA-UHFFFAOYSA-N	490.563	2.296	0	40	JEAB	
C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N(C)Cc1cccc(F)c1	22888916	MLDBBWOGTJHPEZ-OAHLLOKOSA-N	453.561	2.381	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c(OC)c1	22908939	OXLCPJFHFXDDDF-UHFFFAOYSA-N	488.610	2.202	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1	32739722	WICJFOWGDYOBJD-UHFFFAOYSA-N	466.943	2.389	0	40	JEAB	
COc1ccccc1NC(=O)N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)CC1	43943761	RTHNOOFUJVQQHU-UHFFFAOYSA-N	468.510	2.465	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	224737406	NXRLAZIUIHSEBU-FQEVSTJZSA-N	463.625	2.297	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225034756	RGCCFPYQPPVMHC-KRWDZBQOSA-N	487.578	2.173	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1	225520107	RPEGETPJALGHRY-GOSISDBHSA-N	459.568	2.411	0	40	JEAB	
Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CN2C(=O)COCC2=O)n1	257201872	AJLCJZAPESVWFE-INIZCTEOSA-N	477.443	2.184	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	680328	ODMOVPCWMHXJNE-VTCDDQIKSA-N	481.530	2.186	0	40	JEAB	
COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3c2=O)cc1	4004175	NFGXUNCSLCQCGJ-UHFFFAOYSA-N	459.458	2.405	0	40	JEAB	aggregator
COCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)S[C@H](C)C2	4800830	PMNFKGNTEIUAKS-MRXNPFEDSA-N	460.625	2.367	0	40	JEAB	
O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cnc2ccccc2c1)NC[C@@H]1CCCO1	6475219	BASMIAHMJLKDFL-NRFANRHFSA-N	489.511	2.356	0	40	JEAB	
COCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	6904905	YDKNJQLURKDGKD-UHFFFAOYSA-N	472.947	2.324	0	40	JEAB	
CSC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(=O)O	8972260	SDWVSIFDQKGCHO-RBUKOAKNSA-N	466.519	2.300	0	40	JEAB	biogenic
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	9254178	ORKPHJJRHUDXJT-HNNXBMFYSA-N	495.517	2.040	0	40	JEAB	
COc1ccc(-c2nc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)sc2C)cc1	9416278	XCPXXYIMCVIAGC-CQSZACIVSA-N	462.553	2.231	0	40	JEAB	
C[C@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C	9518777	TVRJQABHLTYAND-INIZCTEOSA-N	495.613	2.208	0	40	JEAB	
CCCCN1C(=O)C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1=O	9622873	HLQXFOPVYMFPHH-UHFFFAOYSA-N	472.523	2.041	0	40	JEAB	
CSCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)O	9723094	IHHKFDVZVLHVRT-CQSZACIVSA-N	468.519	2.429	0	40	JEAB	
O=C(OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(=O)n(Cc2ccccc2)n1	9757644	AOAXSVBFKOXQJD-UHFFFAOYSA-N	474.517	2.326	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(F)cc5)CC4)ncnc32)cc1	9851505	NPTAGOKAGVTBNP-UHFFFAOYSA-N	477.500	2.476	0	40	JEAB	
Cn1cc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666173	UVXRARMVSPLIOI-UHFFFAOYSA-N	485.500	2.003	0	40	JEAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cc(C=O)c(=O)[nH]c3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1	12447643	BTXDTLDRUMNVOG-BHIFYINESA-N	492.484	2.336	0	40	JEAB	biogenic,in-vitro
CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c2ccccc21	12762573	DXWRXYFKOPENJH-UHFFFAOYSA-N	492.548	2.414	0	40	JEAB	
O=C(NCCc1c[nH]c2ccccc12)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12	12906371	JLFLCLOGLAJQRM-UHFFFAOYSA-N	480.546	2.003	0	40	JEAB	
Cc1cc(C)n(CCCNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n1	13003629	WIJVSYRQOZUBHA-UHFFFAOYSA-N	450.469	2.379	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1	13592493	CFKMACCWDHFMDF-UHFFFAOYSA-N	459.524	2.456	0	40	JEAB	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCC(=O)O	13940471	KBBGPRDVHUWBLB-RAOIPHCUSA-N	457.479	2.017	0	40	JEAB	
CCOCCn1/c(=N\C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(S(C)(=O)=O)ccc21	16689665	PIFHJRWEZWPWTE-QZQOTICOSA-N	482.605	2.287	0	40	JEAB	
COc1cc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc2c1OCCO2	17185668	BQWICDWILPKNOD-UHFFFAOYSA-N	461.492	2.218	0	40	JEAB	
Cc1cn2c3c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n(C)c3nc2n1CCN1CCOCC1	20815328	NXLFPDPSPCMFHH-UHFFFAOYSA-N	491.379	2.145	0	40	JEAB	
CCCNC(=O)CSc1nnc(SCC(=O)NCC2(N3CCOCC3)CCCCC2)s1	22094054	CKDHEBSGGQURBM-UHFFFAOYSA-N	487.717	2.400	0	40	JEAB	
C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(NC(=O)C2CC2)cc1	23147179	KCCKAORCSZDLSX-QGZVFWFLSA-N	470.595	2.462	0	40	JEAB	
COc1cc(/C=C/C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)ccc1OCc1c(C)noc1C	23846154	YOBQAVPBIJYCSJ-CYXJOQHWSA-N	489.594	2.224	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC[C@@H]2C(=O)NCc2ccco2)NC(=O)N[C@@H]1c1ccccc1	31558006	QXXCIJHFCLBOQV-TZIWHRDSSA-N	452.511	2.232	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ccccn4)CC3)c2c1	31819431	PZHYTDZZSRNQKT-QFIPXVFZSA-N	451.483	2.314	0	40	JEAB	
CCOc1cc(C(=O)OCc2cc(C)c(C(=O)OC)o2)ccc1OCC(=O)N1CCOCC1	32809883	WSPVOEFIVBIJME-UHFFFAOYSA-N	461.467	2.368	0	40	JEAB	
CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCc1nnc2n1CCC2	32889078	YFJLBMIGOXTIJD-AWEZNQCLSA-N	452.378	2.155	0	40	JEAB	
CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCCN(CC(F)(F)F)CC1	32912123	XLWSVARSWDLFQP-MRXNPFEDSA-N	460.522	2.381	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CC[C@H]2N=C(O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1	36597297	KIWYMOGDGHMDKS-GOSISDBHSA-N	480.521	2.178	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)Oc2ccccc21	38855898	XSARRFMYQNSUPE-FQEVSTJZSA-N	455.492	2.375	0	40	JEAB	
COc1cc(NC(=O)COC(=O)[C@@H](NC(=O)c2cc(Cl)ccc2F)[C@@H](C)O)cc(OC)c1	48302640	STCOSRVUJUAMFI-WYRIXSBYSA-N	468.865	2.157	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223674006	IPXLNGULFNIEDF-GOSISDBHSA-N	478.590	2.300	0	40	JEAB	
CCn1c(CCCC(=O)N2CC[C@@](C)(O)[C@H](n3cc(C)c(O)nc3=O)C2)nc2ccccc21	257202461	ALWXLTNYXXGCDD-NTKDMRAZSA-N	453.543	2.174	0	40	JEAB	
COc1ccc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C(=O)Cc3ccc(C)cc3)CC2)cc1	585106510	DQANDIGGORDQEW-UHFFFAOYSA-N	474.561	2.277	0	40	JEAB	
C[C@H]1COCCCCC2(CCN(C(=O)CCOc3cccc(F)c3)CC2)C(=O)N[C@@H](C)C(=O)N1	643564211	YDZKFFWXKINSDH-OALUTQOASA-N	477.577	2.413	0	40	JEAB	
COC(=O)c1ccccc1NC(=S)N1CCN(CCn2c(S)nc3ccccc3c2=O)CC1	1775968856	NQBLKBBLWIHJSB-UHFFFAOYSA-N	483.619	2.486	0	40	JEAB	
COc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc3c(c2)OCCO3)c1	4259454	ODKCHJFXRFCRSV-LLUDDFSJSA-N	481.465	2.076	0	40	JEAB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1	8735531	LVHITXYPGDDOFQ-BTYIYWSLSA-N	450.561	2.156	0	40	JEAB	
O=c1[nH]c(=O)n(-c2ccccc2)c(O)c1[C@H]1c2ccccc2Oc2[nH]c(=O)n(-c3ccccc3)c(=O)c21	9235680	PCPXIEKNSOKNRZ-LJQANCHMSA-N	494.463	2.357	0	40	JEAB	
COCCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccccc2)c(C(=O)OC)c1C	9373469	PPXWRTOZXFILMV-UHFFFAOYSA-N	491.551	2.353	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)Nc1cc(OC)cc(OC)c1)c(=O)n2Cc1ccccc1	9464476	IPKLTSCVMYZOMA-UHFFFAOYSA-N	463.494	2.084	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O	9491327	OPILAHWKBGXQQI-UHFFFAOYSA-N	489.550	2.104	0	40	JEAB	
C[C@H]1CN(C(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)C[C@H](C)O1	9662878	JHXSQSPIRBSDDD-ROUUACIJSA-N	465.554	2.159	0	40	JEAB	
COc1cccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)c1	9745108	OZKMUEDOYYDLJF-FQEVSTJZSA-N	473.595	2.370	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NC3CCCC3)c2)cc1	10638276	ZOYJVKIJORCCRA-UHFFFAOYSA-N	475.523	2.421	0	40	JEAB	
O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2cnccn2)CC1	10644694	BCXQXKAPHUETBC-UHFFFAOYSA-N	455.515	2.308	0	40	JEAB	
O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)c1cc(Cl)c2c(c1)OCCO2	12627047	XGUPNYSZZDBKBC-UHFFFAOYSA-N	466.943	2.203	0	40	JEAB	
Cc1noc(C(C)C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12912371	QUFKWOKKBRYOJQ-OAHLLOKOSA-N	465.528	2.311	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCn3c(=O)n(C)c4ccccc43)CC2)c1C	12929527	UJBHQALMBAPVKD-UHFFFAOYSA-N	484.622	2.497	0	40	JEAB	
CC[C@@H](C)n1c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nc2ccccc2c1=O	13135105	DWWVIJCAADWOGS-GFCCVEGCSA-N	453.524	2.296	0	40	JEAB	
COCCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1	13509327	VERQARVGLMPHDZ-XMMPIXPASA-N	474.521	2.372	0	40	JEAB	
Cc1cc(CSc2ccccc2C(=O)O[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)no1	15516992	PZQZSYFNVUEFEH-HOCLYGCPSA-N	452.554	2.466	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)cc1	17184038	DSBPPYOWSCXKPQ-UHFFFAOYSA-N	457.552	2.429	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCC2)CC1	19527953	MQINSPDYURCMKH-NRFANRHFSA-N	451.531	2.085	0	40	JEAB	
CCOCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1	20005616	RNENIYGFHFKTGF-LJQANCHMSA-N	450.557	2.136	0	40	JEAB	
Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2C)cc1S(=O)(=O)N1CCOCC1	20482511	XERAPIJAWKFYTL-UHFFFAOYSA-N	454.552	2.440	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]21	20758448	KNXFSFGRVXVEOJ-SMIMCYAMSA-N	480.952	2.396	0	40	JEAB	biogenic
O=C(CN1CCN(CCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1)NCc1ccccc1	22810138	KHESCRWFPBYTOM-UHFFFAOYSA-N	481.641	2.105	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCOc3ccc(Cl)cc3)C2=O)cc1OC	24045389	OAHGQNXCXZRXSP-QFIPXVFZSA-N	461.902	2.319	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)cc1OC	24377335	AEGREYYTLRTQAI-UHFFFAOYSA-N	470.551	2.345	0	40	JEAB	
C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)CC1	28681526	IRBWTQAASLDPHH-INIZCTEOSA-N	474.558	2.051	0	40	JEAB	
CC[C@@]1(C)Cc2c(sc3c2-c2nnc(SCC(=O)O)n2-c2nnc(SCC(=O)O)n2-3)CO1	39327496	DMIQBKVZAFNPSA-SFHVURJKSA-N	494.580	2.485	0	40	JEAB	
CCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(OC)cc1	39986034	SZGWPEDCGDIHKW-UHFFFAOYSA-N	466.512	2.148	0	40	JEAB	
CC(C)(C)c1csc(NC(=O)C2CCN(C(=O)NC3CCN(S(C)(=O)=O)CC3)CC2)n1	40119825	AMMUYVJYYMTPSL-UHFFFAOYSA-N	471.649	2.225	0	40	JEAB	
CCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(CC)C(=O)[C@H]21	100420518	QIDVKKCVGKUXFR-AIFLQVKLSA-N	452.507	2.211	0	40	JEAB	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(C)=O)ccc3nc2-1	165620929	PLFOCPRWDJCLRU-VWLOTQADSA-N	463.490	2.067	0	40	JEAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1	408617519	GTWKHKBKDSPNKB-LJQANCHMSA-N	473.551	2.203	0	40	JEAB	
COc1ccc(COC(=O)[C@@H]2[C@@H]3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3[S@](=O)C2(C)C)cc1	1569995734	OGZBFPRHAFNOAB-CYMFHRDOSA-N	469.559	2.191	0	40	JEAB	
CC(C)C[C@H]1NC(=O)C2(CC=CC[C@@H]3COCC[C@@H]3NC1=O)CCN(C(=O)CCn1ccnc1)CC2	2037850016	HUVSFBLWDBXYGI-XPWALMASSA-N	499.656	2.284	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8443565	DYODPRLLAPABDP-ZNQKWNQWSA-N	465.531	2.211	0	40	JEAB	
CCOC(=O)c1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1	9124393	ZBFYTMDMNUGLJX-UHFFFAOYSA-N	478.553	2.110	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2CCCc1ccccc1	9291344	NIHWYBRLLKXAQA-UHFFFAOYSA-N	472.593	2.421	0	40	JEAB	
Cc1cc2oc(=O)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c(C)c2c2occ(C(C)(C)C)c12	9305276	CTHHEFNWRQAARW-JKSUJKDBSA-N	461.536	2.270	0	40	JEAB	
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	9491132	GXRACWBQZQDRDA-INIZCTEOSA-N	451.508	2.334	0	40	JEAB	
C[C@@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	9714724	DOHXNKBETLUDTC-CQSZACIVSA-N	467.931	2.332	0	40	JEAB	
O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCN1CCCC1	9831332	WOXPVAWMRKZFML-UHFFFAOYSA-N	462.529	2.376	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C	12467319	GRKDFDRROAIOJF-HXUWFJFHSA-N	497.577	2.292	0	40	JEAB	
O=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	12490797	ZYEOKVAXIVTYHC-HJGBXLFDSA-N	470.599	2.148	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)CC1	12668064	JLMLNYVATNGBFK-OALUTQOASA-N	489.569	2.312	0	40	JEAB	
CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1C	12774713	PZFRKFOBOPWLTR-UHFFFAOYSA-N	455.483	2.233	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccccc5OC)C(=O)[C@@H]24)O3)cc1OC	12896164	KQPMGRQWGVRVLH-IOUIBGKWSA-N	464.518	2.358	0	40	JEAB	
C[C@@H](OC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12940931	CSUVZUSJIHRAJM-PXAZEXFGSA-N	463.487	2.072	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	13755953	SZVRJVMWXNYGDJ-YMFQVDJJSA-N	450.516	2.425	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1	16479583	INZGHFAWOKRILD-UHFFFAOYSA-N	459.549	2.164	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1	21047375	GGQRNUGZQMOKAX-UHFFFAOYSA-N	473.551	2.460	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	22741691	GXSKSSXOOXKTOI-VXKWHMMOSA-N	484.528	2.458	0	40	JEAB	
COCCN(Cc1cc(=O)n2cc(Br)ccc2n1)Cc1nc2ccccc2c(=O)[nH]1	23702253	GTRNNLYKJHUDRQ-UHFFFAOYSA-N	470.327	2.342	0	40	JEAB	
CCOc1ccccc1-n1nnnc1SCC(=O)NCC1(N2CCOCC2)CCCCC1	23845062	DTUTVBGCBNWQRX-UHFFFAOYSA-N	460.604	2.304	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(=O)NC(C)C	26112342	KPSYBABVYVKAHW-UHFFFAOYSA-N	481.596	2.419	0	40	JEAB	
CCn1c(=O)n(CC(=O)NCCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc21	32810034	HWMZPRWEKPYISK-UHFFFAOYSA-N	476.503	2.175	0	40	JEAB	
COc1ccc(Br)cc1S(=O)(=O)Nc1ccc([C@@]2(C)NC(=O)NC2=O)cc1	32818932	OOSVZTOZTHRNAN-QGZVFWFLSA-N	454.302	2.313	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccn2)cc1[C@]1(C)NC(=O)NC1=O	32927774	RQTJEFHFBZPQBG-REWPJTCUSA-N	466.519	2.213	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2cc(=O)n3nc(-c4ccco4)sc3n2)CC1	32996207	ASBGBONDUQSFAJ-UHFFFAOYSA-N	466.479	2.494	0	40	JEAB	
O=C(c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCN(C(=O)c2ccco2)CC1	33325405	NMUVRLWQAROEJY-OAHLLOKOSA-N	474.564	2.162	0	40	JEAB	
Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(CC(=O)N5CCCC5)CC4)c(=O)c23)cc1	35349186	NOFOGLPAJYNJAT-UHFFFAOYSA-N	479.606	2.200	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC[C@H]1COc2ccccc2O1	35355293	AKURGQXDOLDNGV-NRFANRHFSA-N	481.574	2.102	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1	35362451	XRNOISDVFGXOCS-UHFFFAOYSA-N	497.577	2.489	0	40	JEAB	
C[C@@H](Sc1nncs1)C(=O)OCC(=O)NCC(=O)Nc1ccccc1Br	40138904	RJBMYSVXUJKJRU-SECBINFHSA-N	459.347	2.079	0	40	JEAB	
COc1cc(NC(=O)COC(=O)[C@H](NC(=O)c2cc(Cl)ccc2F)[C@H](C)O)cc(OC)c1	48302641	STCOSRVUJUAMFI-JEOXALJRSA-N	468.865	2.157	0	40	JEAB	
O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc2c(c1)OCCO2	101165737	VCFSOYMWYOLMHF-ROUUACIJSA-N	486.282	2.152	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@@H](O)c1ccccc1	101484807	ABKDNNBJNALDJS-SQXWHWBNSA-N	487.622	2.126	0	40	JEAB	
CN1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4C[C@@H](N4CCN(C)CC4)[C@H]3O)C[C@H]2O)CC1	118917485	RKCQYHLOQCFYLT-KPGRSMDWSA-N	488.761	2.203	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223575100	SQNIVGORQSVQEH-QGZVFWFLSA-N	475.567	2.043	0	40	JEAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224468774	HMMUMVUCHIRQOD-KRWDZBQOSA-N	487.578	2.029	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(c2ccccc2C)[C@H]4C(=O)NC(C)(C)C)no1	245227284	JUJDCRSGAUEBHO-BKQZECIASA-N	464.522	2.500	0	40	JEAB	
CO[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	618073234	SUXVCWLPMZFCBT-VUOLKEHKSA-N	450.915	2.225	0	40	JEAB	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)c2c(n(C)c(=O)n(C)c2=O)N1	959876	JDCHHJCGFKXOBN-FQEVSTJZSA-N	461.474	2.388	0	40	JEAB	
Cc1c(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)ccc2c(-c3ccccc3)cc(=O)oc12	2112736	IRNWDXGCMSQOCN-QHCPKHFHSA-N	466.490	2.489	0	40	JEAB	biogenic
O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(Cl)cc1Cl	3258786	QJQREVGQEUSUBE-UHFFFAOYSA-N	492.312	2.344	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2F)CC1	8826295	BFZOUBLQNPSEJI-JXMROGBWSA-N	459.543	2.209	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc(Nc3ccccc3F)s2)c(=O)n(C)c1=O	9128112	DEVFVDRYFWGNCH-UHFFFAOYSA-N	464.548	2.494	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1S(N)(=O)=O	9544531	BKOXYEFHVVZDEK-GJZGRUSLSA-N	481.596	2.262	0	40	JEAB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)C1=O	9546953	GCGZSVKPRWZJFU-YCRPNKLZSA-N	474.311	2.172	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)N(C)C)cc1	9713904	VFBPGRWUKHVDOV-IFMALSPDSA-N	461.584	2.185	0	40	JEAB	
CC(=O)N1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)c2C(N)=O)C1	10218962	PAKHOORWZKFBQL-UHFFFAOYSA-N	467.544	2.083	0	40	JEAB	
Cn1ccnc1SCCNC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1	12540026	HCSNLSXZVDOQEQ-CQSZACIVSA-N	458.993	2.053	0	40	JEAB	
O=C(COc1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	12598946	STDKWGJOHBQQNK-UHFFFAOYSA-N	486.377	2.022	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc(Cl)cc1	12777025	NPBGOZFCMVJBRB-CYBMUJFWSA-N	452.964	2.056	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1	13151048	KKDDHGCOSNPCCU-GCJKJVERSA-N	493.651	2.375	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccccc2Cl)cc1	13502912	POVDDLFERJGTTC-IBGZPJMESA-N	494.013	2.251	0	40	JEAB	
Cc1nc(COc2ccc(C(=O)N3CCN(S(=O)(=O)c4sc(=O)[nH]c4C)CC3)cc2)cs1	14850092	UGVPNQATIXUGBO-UHFFFAOYSA-N	494.620	2.235	0	40	JEAB	
C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	15474688	GQGNQIZGPIIDCO-OAHLLOKOSA-N	496.511	2.386	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)c1cc(F)c(F)cc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	16013901	AJOYHADEPYZLPU-UHFFFAOYSA-N	499.946	2.468	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1COc2ccc(Cl)cc2C1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	16797419	KTWSWSHOPBCICW-WMZOPIPTSA-N	492.981	2.356	0	40	JEAB	
O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCO2)NCc1ccc(F)cc1	17155896	HWJIFMCCHVSOLP-UHFFFAOYSA-N	472.498	2.290	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(N2CCCC2=O)c1	18081530	DOXHTEMQCWRKAM-UHFFFAOYSA-N	459.524	2.095	0	40	JEAB	
COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)Nc1cc(Cl)ccc1-n1cncn1	29902278	IJQWPJYPNOOWLS-UHFFFAOYSA-N	476.946	2.421	0	40	JEAB	
CC(=O)N1CCc2cc(S(=O)(=O)N3CCNC(=O)[C@H]3c3c(C)nn(-c4ccccc4)c3C)ccc21	32811064	WYIGKLUPYFWWFU-XMMPIXPASA-N	493.589	2.260	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCC4)cc1	32833798	ALBIWFIQOPTKOU-UHFFFAOYSA-N	476.580	2.174	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)NCc1ccc2c(c1)OCO2	32873599	YRUGCNXWFTYZFL-HXUWFJFHSA-N	495.985	2.390	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	35400060	KVJHWBGGFYWUDD-CQSZACIVSA-N	483.015	2.472	0	40	JEAB	
O=C(CN1CCCCCCC1=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	40119597	OSKZMCQYZBJVSA-UHFFFAOYSA-N	478.434	2.136	0	40	JEAB	
CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1	72260193	OGWOQMYDPJSIPT-UHFFFAOYSA-N	479.368	2.227	0	40	JEAB	
Cc1ccc(C2=NN(C(=O)CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)[C@@H](c3ccco3)C2)cc1	95544173	MSUZBTVJLNNAKQ-IFMALSPDSA-N	470.595	2.070	0	40	JEAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100872177	YWCKXCYCFNVUGT-PZRYNRQNSA-N	486.571	2.393	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1	138694290	COKXXAHENDWYAE-HNNXBMFYSA-N	474.311	2.433	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222841703	TWIPMWAMQRNYRM-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1	222892440	BNTNSMAZHZKNOH-UHFFFAOYSA-N	485.606	2.444	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224065757	CAPDXFREMAQESG-GOSISDBHSA-N	491.610	2.066	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1cc(OC)ccc1OC)c1ccc2c(c1)OCO2	224876529	ZMMTWZDEWXSDCA-AWEZNQCLSA-N	450.513	2.466	0	40	JEAB	
CCn1c(C)nc2cc(C(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)ccc21	257299148	ROXOTHXYJKRMIK-RDPSFJRHSA-N	481.553	2.014	0	40	JEAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCSc2ncn[nH]2)C1	260736910	JIKIGLFCKDWQJT-ZDUSSCGKSA-N	474.008	2.166	0	40	JEAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1	409154712	HJVKHGJLFIIXGR-UHFFFAOYSA-N	453.568	2.134	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)C2=O)cc1	2211331	XWVYTDWVBPYILL-HXUWFJFHSA-N	467.400	2.453	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1	3446425	MVUJMKFQVQNJRT-UHFFFAOYSA-N	487.603	2.093	0	40	JEAB	
O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccc(F)cc1	4400037	AUSQUBXWIVSYBE-UHFFFAOYSA-N	459.499	2.042	0	40	JEAB	
CCCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2cc(S(N)(=O)=O)ccc21	6161613	KPOHSPFWKMFGGX-UHFFFAOYSA-N	461.569	2.314	0	40	JEAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NC[C@H]2CCCO2)cc1	6190485	MVOIXQNHWHBWQT-IAGOWNOFSA-N	489.598	2.190	0	40	JEAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12	6321772	UIZLRQIPUYXWOR-UHFFFAOYSA-N	458.536	2.489	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)CC1	9256961	HRDLGWQSAMVEMK-SFHVURJKSA-N	493.457	2.479	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCCCc1ccccc1	9303687	FJXQDBTUJVQZFY-FPOVZHCZSA-N	457.596	2.341	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@H](C)O)c1	9508656	SWJDUSGSRSVWRC-HJPURHCSSA-N	484.530	2.252	0	40	JEAB	
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O	9603232	ORZORCIJCZEQAX-DEOSSOPVSA-N	495.923	2.155	0	40	JEAB	
O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	9603631	HHIFZIFJMXYUIF-UHFFFAOYSA-N	465.576	2.255	0	40	JEAB	
COCCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccc(Cl)cc1	9637180	ICPWRJZEPNDZNB-UHFFFAOYSA-N	490.973	2.377	0	40	JEAB	
Cc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)o1	9643662	GCLRJRHKJQTALI-QPJJXVBHSA-N	461.540	2.097	0	40	JEAB	
COc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cc1	9851046	WTRWCNWBQFYCQW-UHFFFAOYSA-N	459.510	2.119	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(NC(=O)C(F)(F)F)cc1	11906393	WUPRRIDBCDHFGK-UHFFFAOYSA-N	491.469	2.363	0	40	JEAB	
Cc1nn(CC(C)C)c(C)c1CC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1	12627165	PBFMRPVBLZJRRD-UHFFFAOYSA-N	462.616	2.177	0	40	JEAB	
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(F)c4)CC1)(C3)C2	13002215	GEWWRLRJRCXWTF-WVKNIADZSA-N	463.575	2.134	0	40	JEAB	
Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nn1-c1ccccc1F	13121264	IQCZLBZCAPJJHM-LFIBNONCSA-N	482.537	2.439	0	40	JEAB	
CC1CCN(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1	14246301	OFTJICSTAKCRPB-KRWDZBQOSA-N	480.583	2.049	0	40	JEAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)C2=O	14462212	YQKWBRHKHZMDFQ-WLRWDXFRSA-N	450.542	2.139	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1	17169754	IEYHJHCWCRVGNM-HXUWFJFHSA-N	474.466	2.095	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1cccs1	20559118	KQTCAXRUFIHMRU-JOCHJYFZSA-N	484.578	2.466	0	40	JEAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2c(Cl)cccc2Cl)CC1	20663943	HPFAOJKNLPAEBE-UHFFFAOYSA-N	490.395	2.109	0	40	JEAB	
CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O	22063629	LQYUSPWRLLCGMY-NRFANRHFSA-N	459.480	2.102	0	40	JEAB	
CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)cc1	22519776	KWGLJOWLSXKPRV-UHFFFAOYSA-N	469.585	2.420	0	40	JEAB	
COc1cccc(N2C[C@@H](NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)c1	22664459	LMKRUFIRSIGJJW-SFHVURJKSA-N	452.511	2.057	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1	23934870	ANOSLROUMLOLFO-UHFFFAOYSA-N	466.567	2.444	0	40	JEAB	
CS(=O)(=O)Nc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)ccc1F	32908038	IIQBKZOHXMGWDI-QGZVFWFLSA-N	459.496	2.128	0	40	JEAB	
CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	34718865	QARBXFXGJUFELE-YUSFRKCESA-N	487.421	2.398	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	44850081	RMWAVDPFJRLYNP-UHFFFAOYSA-N	483.612	2.403	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1	59942129	UVINZUIHYCVSLN-UHFFFAOYSA-N	469.560	2.435	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N4CCCc5ccccc54)c(=O)c3s2)C1	67226283	AOOAPVLGKNGJGC-QGZVFWFLSA-N	480.594	2.185	0	40	JEAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NC(C)(C)C	222693311	LOKDWYPBEPTVFG-QGZVFWFLSA-N	471.579	2.472	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N(C)Cc1ccc(OC)c(OC)c1	222840867	HORBCJYMNXHQFR-UHFFFAOYSA-N	492.594	2.325	0	40	JEAB	
O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2cc(N3CCOCC3)cnn2)CC1	224320401	WRYOSSYOAPHVGX-UHFFFAOYSA-N	452.342	2.348	0	40	JEAB	
COc1ccc([C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2oc(C)cc(=O)c2O)cc1	1547139554	SSZIQTZGEZIMJM-UXHICEINSA-N	450.491	2.397	0	40	JEAB	biogenic
O=C(NCc1ccc(C(=O)Nc2ccc(F)cc2)cc1)NC1CCC2(CC1)NC(=O)NC2=O	1680461310	IINITNPDVIHROV-UHFFFAOYSA-N	453.474	2.398	0	40	JEAB	
C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CS2	3302804	GVHBLELUCWTPKL-UZLBHIALSA-N	487.500	2.478	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1OC	9278143	ZEDSYXKWCXZWCA-UHFFFAOYSA-N	482.928	2.066	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCCCc3ccccc3)CC2)cc1	9410684	YBFNQLVEVKXEKT-IBGZPJMESA-N	487.622	2.350	0	40	JEAB	
C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)[C@@H]1C	9664045	YFPBJAKPNHPBFJ-SPYBWZPUSA-N	472.991	2.459	0	40	JEAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)N1CCN(c2ccccc2OC)CC1	9907313	JWVKJAHDCMRPHB-FQEVSTJZSA-N	453.539	2.025	0	40	JEAB	
COc1ccc(/C=c2/sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)c(OC)c1	9972983	SKDXHZLGVQUSML-VCHYOVAHSA-N	455.492	2.409	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3cc(=O)[nH]c4ccccc34)CC2)c(F)c1	10553277	WJVCIAOTZNMZNW-UHFFFAOYSA-N	451.454	2.375	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(C(C)(C)C)C3)CC2)CC1	11094738	MUJMRHDGTOIWIE-HXUWFJFHSA-N	470.614	2.229	0	40	JEAB	
COc1ccc(CCN(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1OC	12480335	FSVVJEUDKSSGEU-UHFFFAOYSA-N	496.568	2.389	0	40	JEAB	
CCn1c(CN2C[C@H](C(N)=O)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	12550163	UFUUQDMIYCZYQV-JOCHJYFZSA-N	483.594	2.484	0	40	JEAB	
CCCCn1cnc2c1c(=O)n(C[C@H](O)COc1ccc(C(=O)OCC)cc1)c(=O)n2CCC	12627601	KDTODBHMBCXSGT-SFHVURJKSA-N	472.542	2.186	0	40	JEAB	
CC(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	12647925	OHFXYPPZZVWAGN-UHFFFAOYSA-N	474.535	2.025	0	40	JEAB	
O=C(NCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccccc1	12748545	PMWWSIDHRYPYTI-QGZVFWFLSA-N	494.411	2.396	0	40	JEAB	
CC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1	13503160	UZHNRKJYYKOGES-PZJWPPBQSA-N	495.548	2.350	0	40	JEAB	
CCOC(=O)[C@@H]1SC(=S)N(Nc2cc(C)nc(N[C@@H](O)C(Cl)(Cl)Cl)n2)C1=N	13739447	QOOGCBNODCJGQS-XCBNKYQSSA-N	473.795	2.455	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3COc4ccc(Cl)cc4C3)CC2)cc1OC	16501499	MHSXLVAJOKYTPU-MRXNPFEDSA-N	480.970	2.441	0	40	JEAB	
COc1cc2[nH]c3c(=O)n(CC(=O)N4CCN(c5ccccc5OC)CC4)cnc3c2cc1OC	23126007	XSVFTOGNVLWABZ-UHFFFAOYSA-N	477.521	2.252	0	40	JEAB	
COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CCO)CC2)cc1OC	25702165	KLYLSLMIFMUZFD-UHFFFAOYSA-N	450.539	2.366	0	40	JEAB	
O=C(COC(=O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F)Nc1ccc(Br)cc1F	32933331	UWJGWCCVONUYEN-RDTXWAMCSA-N	497.292	2.414	0	40	JEAB	
CCOC(=O)[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	34721405	RCVYGMRVMVMWOB-ATTDUZETSA-N	472.450	2.498	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222796514	BRJUGPJAJDSPKD-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222862853	VNZZMNQJUUCDHV-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
CC[C@@H](NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1)c1ccc(S(C)(=O)=O)cc1	224578412	XOSVJCVJCVDEBY-QGZVFWFLSA-N	480.564	2.182	0	40	JEAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260767880	VMUWOHXKVCBSCF-GOSISDBHSA-N	489.594	2.432	0	40	JEAB	
Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCN3CCOCC3)CC2=O)cc1	408574220	CVAITDILSLYMDA-OAQYLSRUSA-N	494.592	2.122	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	408656754	IZGFBACDHMNMIB-IFCUIPEHSA-N	456.495	2.017	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3O)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1	408731482	KXNOZGMKJMLWRX-JAORQVBISA-N	466.515	2.327	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1ccc(F)cc1)C2	1549166484	FLVMBYXXSQLYNY-QHCPKHFHSA-N	478.568	2.442	0	40	JEAB	
Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)C3CCOCC3)C[C@@H]1CO2	1772594674	SHHLVRQOTGJSEN-LJQANCHMSA-N	454.527	2.229	0	40	JEAB	
CC(C)C[C@@H](CO)NC(=O)CN1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1	2037932434	NQBMQYGLFGJPKR-IBGZPJMESA-N	470.570	2.164	0	40	JEAB	
CS(=O)(=O)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1	4388413	YBOFYBXHDLJFCJ-SFHVURJKSA-N	476.580	2.354	0	40	JEAB	
O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4974271	YQHCGMPQZCIQPS-URBBEOKESA-N	486.524	2.165	0	40	JEAB	biogenic
Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CS(=O)(=O)C3)c(C)c1	8661869	CLJOAKWRTXWEEH-UHFFFAOYSA-N	488.591	2.420	0	40	JEAB	
CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)NCc1ccccc1	9328052	YEDYHYFVJBVQSG-UHFFFAOYSA-N	453.524	2.365	0	40	JEAB	
O=C(Cn1nnc(-c2ccccc2Cl)n1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	9713852	LTTKVZXRJDWUJN-UHFFFAOYSA-N	497.364	2.307	0	40	JEAB	
CCCOc1ccc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1	10708196	NIKLWDGDFRRXMO-UHFFFAOYSA-N	487.601	2.325	0	40	JEAB	
CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C(=O)OC)C2	12361173	OCGRSVMGJDCIBM-UHFFFAOYSA-N	479.580	2.343	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1	12536836	CPDIYNHCQABOHT-HSZRJFAPSA-N	456.930	2.464	0	40	JEAB	
O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12939845	MNRACZKDWKNSBX-IBGZPJMESA-N	469.567	2.093	0	40	JEAB	
O=S1(=O)C[C@H](N2CCN(c3cccc(Cl)c3)CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1	13371564	FJPCBEBLTZPXTM-PMACEKPBSA-N	472.991	2.241	0	40	JEAB	
CCN(c1ccc(OCC(=O)NCCN2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	13585434	RLWZDVWIBRIXOV-UHFFFAOYSA-N	461.584	2.037	0	40	JEAB	
CN(C)c1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)cc1	13732727	MKHPNHKCQVHFRG-UHFFFAOYSA-N	458.522	2.254	0	40	JEAB	
O=C(N[C@H](CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccccc1)c1ccccc1Cl	14168276	CLBGKPGCIXMDFJ-HSZRJFAPSA-N	499.011	2.204	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1	14232280	TZBXXTKBWTZSKB-FUHWJXTLSA-N	472.567	2.189	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)N=C(N2CCN(Cc3ccccc3)CC2)N1	14606980	PASXJRAFHKUPKH-LJQANCHMSA-N	455.946	2.349	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N1CC(=O)Nc2ccccc21	16867248	VWNCPVNIYUUBPM-OAHLLOKOSA-N	489.525	2.143	0	40	JEAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12	18193455	UEFJVEXATAFHSY-CYBMUJFWSA-N	488.393	2.381	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1OC	20028213	JTGNZFJBQWSUGK-XZOQPEGZSA-N	480.565	2.228	0	40	JEAB	
Cc1csc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)n1	20416423	QARSLNTWAQBIKN-UHFFFAOYSA-N	470.577	2.416	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCC(=O)N2c3ccccc3CC[C@H]2C)cc1C	22062347	WVTPOIZKWUKNMW-XQFWAAQXSA-N	486.590	2.338	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1	22732979	PUAJDSRNRSQKSZ-UHFFFAOYSA-N	471.501	2.450	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)N4C(=O)c5ccccc5C4=O)CC3)n2)cc1	24115473	QZJFNOSLEYWBQA-INIZCTEOSA-N	475.505	2.074	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O	30758397	KAJOYIFJMVCAGM-OAHLLOKOSA-N	469.585	2.175	0	40	JEAB	
C[C@@H]1CCCCN1C(=O)CN1CCN(C(=O)c2cccc(I)c2)CC1	31208526	RGPAZNRBZQOUQK-OAHLLOKOSA-N	455.340	2.450	0	40	JEAB	
CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1	32905065	JCXLYGLQEZUMSB-ZDUSSCGKSA-N	469.970	2.418	0	40	JEAB	
O=C(NCCn1nc(-c2ccco2)ccc1=O)[C@H]1CC(=O)N(c2cccc(Br)c2)C1	44225139	NBQFHIHNMSLCJC-AWEZNQCLSA-N	471.311	2.435	0	40	JEAB	
CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1	62628327	CVJKOYFOFRVHBH-JOCHJYFZSA-N	493.633	2.427	0	40	JEAB	
Cc1ccccc1NC(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O	65101327	XXRLDSMVMLVUJB-UHFFFAOYSA-N	466.567	2.295	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N[C@H](C)CCc4ccccc4)c(=O)c3s2)C1	106613724	QOALHJYSXNYQNB-MJGOQNOKSA-N	496.637	2.343	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222554450	YZAVPSLVJQAEOY-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccc2c(c1)OCCO2	224816882	UOPKMCUJWWFNLU-UHFFFAOYSA-N	452.504	2.338	0	40	JEAB	
COc1cccc(-c2noc(CN(C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1	225565326	UTXYDPOTSYTBIG-UHFFFAOYSA-N	472.523	2.038	0	40	JEAB	
C[C@H](C(=O)OCCOCC(=O)OCCOCC(=O)O)c1cccc(C(=O)c2ccccc2)c1	251978392	FFTPEYAXQMHGFD-KRWDZBQOSA-N	458.463	2.225	0	40	JEAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1)Nc1ccc(F)cc1	408579479	NVAFXEXALSULNQ-IBGZPJMESA-N	498.555	2.035	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	408624645	SZABNAOZRRVRKU-UHFFFAOYSA-N	464.496	2.098	0	40	JEAB	
Cc1cnc(CNC(=O)[C@H]2C[C@@]3(CO2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)nc1	2056226511	SPPGYIKKIRUOQM-NQIIRXRSSA-N	450.461	2.480	0	40	JEAB	
COc1cc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)ccc1OCC(=O)N1CCOCC1	2620335	JNFAQJXHAQYBHM-SFHVURJKSA-N	482.533	2.063	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2cc(C(=O)c3cc(Cl)cc(CSc4ncccn4)c3O)cnc21	2652830	AGYCWQBQZPPKEV-UHFFFAOYSA-N	455.883	2.294	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)c1	3323829	ZSGHIUVYLVNFEU-KRWDZBQOSA-N	472.475	2.245	0	40	JEAB	
COc1ccc(-n2nnnc2S[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1	3501904	MVCKWZVJBPOICH-JTQLQIEISA-N	466.445	2.324	0	40	JEAB	
COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4cc(-c5ccccc5)nn4)CO[C@H]23)c1	3842101	NFHUAGFFTBCACC-UWHLTILDSA-N	465.535	2.426	0	40	JEAB	biogenic,in-vitro
CCS[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(=O)OCc1ccccc1	4962996	ZQMMLKBAPZDJCH-SYAJIYQZSA-N	483.539	2.186	0	40	JEAB	
COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCCCCC3)c2C)cc1OC	8611311	PKRUMRFZZOXHCU-UHFFFAOYSA-N	457.574	2.319	0	40	JEAB	
COc1cc(OC)c2c(C)c(CC(=O)N[C@@H](C(=O)NCCC(=O)O)c3ccccc3)c(=O)oc2c1	8790683	WDXJYXCIORHQFB-HSZRJFAPSA-N	482.489	2.110	0	40	JEAB	biogenic
CCc1nnc(NC(=O)CSc2nc(-c3ccccc3C)nc3c2c(=O)n(C)c(=O)n3C)s1	8896024	DKAAZKAMEDCNPK-UHFFFAOYSA-N	483.579	2.147	0	40	JEAB	
Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c(C)n1C[C@H]1CCCO1	9056302	FSNZMYAEPSLEBO-GOSISDBHSA-N	489.594	2.429	0	40	JEAB	
CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2ncn(-c3ccccc3)n2)CC1	9189682	WFZNXVIKMUTDCN-UHFFFAOYSA-N	472.596	2.080	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@@H]1c1ccc(OC)cc1	9789218	FQRWSCJJUMDVMW-KSFYIVLOSA-N	485.537	2.201	0	40	JEAB	
CCCCn1c(N)c(N(C(=O)CSc2nnnn2-c2ccccc2C)C2CCCC2)c(=O)[nH]c1=O	9792499	CHCVZCZLDYDVRN-UHFFFAOYSA-N	498.613	2.271	0	40	JEAB	
O=C(NCC1(c2ccccc2)CCC1)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	10221643	POBQSCFQQFBWLI-IBGZPJMESA-N	462.593	2.004	0	40	JEAB	
CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(OC)c3)c2=O)CC1	10273923	MYCLFLKSULFSKP-UHFFFAOYSA-N	484.578	2.424	0	40	JEAB	
O=C(Cc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1	11964199	IBHPRGBLLGRSSM-UHFFFAOYSA-N	455.515	2.308	0	40	JEAB	
CCCc1noc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1	12786411	POFPOYPGRYFWHN-UHFFFAOYSA-N	471.377	2.250	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)CC2)cc1	13127148	KJOZGSWWSHFTCL-INIZCTEOSA-N	497.668	2.063	0	40	JEAB	
C[C@]1(c2cc3ccccc3o2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O	14128880	LOMYLTCTXOJADT-HSZRJFAPSA-N	469.519	2.421	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2)cc1	15894331	WKAWUSFAXXHHFZ-AZUAARDMSA-N	455.580	2.203	0	40	JEAB	biogenic
COc1cccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)c1OC	16838916	XBUSUGMKPQUUKP-UHFFFAOYSA-N	463.473	2.329	0	40	JEAB	
CN(C)c1nc(OCCNC(=O)Nc2ccc(Cl)c(Cl)c2)nc(N2CCOCC2)n1	16887247	ZIZDLPCLGJCQPB-UHFFFAOYSA-N	456.334	2.282	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Nc1ccc(Cl)cc1F	19077334	KDJDPQGUOQLYPI-UHFFFAOYSA-N	469.951	2.429	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	19356926	WRUFCLSUCFNVSV-CQSZACIVSA-N	487.534	2.290	0	40	JEAB	
O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(CC(=O)N2CCOCC2)CC1	20745198	PCJRZCFVFFLYHV-SANMLTNESA-N	492.576	2.349	0	40	JEAB	
COc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2c1	20745909	QHLVINDVXWDUQX-VXKWHMMOSA-N	451.479	2.286	0	40	JEAB	
CCn1c(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	21986864	QPXBULATASAZDG-CQSZACIVSA-N	484.534	2.034	0	40	JEAB	
Cc1nc(SCC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)sc1CC(N)=O	24902313	AADDBSOIILNVGM-UHFFFAOYSA-N	494.664	2.335	0	40	JEAB	
CCS(=O)(=O)Nc1cccc(C(=O)N2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)c1	25596893	QWLDKXVOXWNLOH-UHFFFAOYSA-N	485.566	2.465	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)CC1	26115913	CTBLMXPEOMDQNY-UHFFFAOYSA-N	455.602	2.497	0	40	JEAB	
C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	32824172	TZMJMFMGARAYSR-MRXNPFEDSA-N	470.555	2.219	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1	56896066	ZULSCKIMCDCWCQ-RUZDIDTESA-N	487.604	2.429	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)CC1	57426534	FGRQZTRBDJVHOG-UHFFFAOYSA-N	473.526	2.214	0	40	JEAB	
COCCn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57640549	SQQKETXNDKZKGE-UHFFFAOYSA-N	492.536	2.143	0	40	JEAB	
CCCCN(C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1	67337098	WWCFXLLMAQKFHH-UHFFFAOYSA-N	453.996	2.457	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(SC)c3)C2=O)cc1OC	101169863	XXKAQJRAZJJGNE-MOPGFXCFSA-N	455.496	2.358	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@H]4[C@@H]3C2=O)c1	101373723	LDXNJBAAYBUWAT-BXWFABGCSA-N	468.487	2.190	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)c(C)c1	222817856	PNYXJQIKIYLBQZ-NRFANRHFSA-N	476.551	2.372	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1OC	224745070	GSLBPGLKTVFIJF-SFHVURJKSA-N	491.610	2.007	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1	260922385	GORMXCQZUCKVCO-HUUCEWRRSA-N	454.570	2.131	0	40	JEAB	
COCCNC(=O)c1cc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1C	408620853	JZSKOSZFHCXGOR-RMKNXTFCSA-N	457.596	2.391	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NC2CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	665784	VASQAMHKALEUIT-UHFFFAOYSA-N	450.513	2.195	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(C(=O)OC)cc4)sc3nc2=O)cc1	2403798	UGNOQXNICKJRNF-ZHZULCJRSA-N	463.515	2.225	0	40	JEAB	
CN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C)[C@@H]1CCS(=O)(=O)C1	3398654	DCFSDAHMYYOLQI-CQSZACIVSA-N	463.606	2.400	0	40	JEAB	
COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc(OC)cc1	8672514	UWKFXMULYPFETC-UHFFFAOYSA-N	498.605	2.145	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)CC2)c(F)c1	9207434	YXUMJECPHWJZHW-NRFANRHFSA-N	479.618	2.499	0	40	JEAB	
COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc2c1OCCO2	9500245	BQPDQNJYSRLPNZ-BQYQJAHWSA-N	458.536	2.154	0	40	JEAB	
C[C@@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c2ccccc2S1	9515985	DOVIKVXNECDHSU-CMJOXMDJSA-N	477.550	2.347	0	40	JEAB	
C[C@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1	9519125	LDLUQNXWFAFZJV-SFHVURJKSA-N	473.533	2.296	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O	9610021	OMIJDPLPFVBXFA-HSZRJFAPSA-N	470.913	2.185	0	40	JEAB	
CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O	13041355	XNIZVKIYZJIAHS-QGZVFWFLSA-N	494.548	2.116	0	40	JEAB	
COc1cc2c(c3oc(=O)c(CC(=O)N[C@]4(C)CCS(=O)(=O)C4)c(C)c13)CCC(C)(C)O2	13690462	MMIZBTGGWDGAAS-HSZRJFAPSA-N	463.552	2.450	0	40	JEAB	
Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c12	14899322	XQUXIGXYTPHQSF-UHFFFAOYSA-N	469.567	2.105	0	40	JEAB	
O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Br)o1	15941539	MLSSWJFEJDIXFI-UHFFFAOYSA-N	460.325	2.063	0	40	JEAB	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c1	16010015	YJOVIDPWQILJHJ-WKVINZIJSA-N	480.952	2.456	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC	16187672	UNMWRLHXARRZMS-UHFFFAOYSA-N	467.975	2.327	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	19817738	ZPXWUTNOIXUBSQ-YADHBBJMSA-N	466.538	2.232	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	20030801	UUNRXRCWEYFPIR-UHFFFAOYSA-N	494.422	2.181	0	40	JEAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCN(C)CC4)ccc3OCC)nc12	22016854	BEAXWKCHSPVXQB-UHFFFAOYSA-N	452.559	2.105	0	40	JEAB	in-vitro
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)sc(C(=O)N(C)C)c1C	32859606	XQWBMIGJLAHWSO-AMXDTQDGSA-N	478.571	2.374	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccn2)cc1[C@@]1(C)NC(=O)NC1=O	32927772	RQTJEFHFBZPQBG-NFBKMPQASA-N	466.519	2.213	0	40	JEAB	
CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccccc2C(=O)OCC)c1=O	33140955	XXVXJNSVVGJQOJ-UHFFFAOYSA-N	485.566	2.445	0	40	JEAB	
O=C(NCCCc1ccccc1)C1CCN(c2ncccc2S(=O)(=O)N2CCOCC2)CC1	33301101	QGJBPWBDVCKNNJ-UHFFFAOYSA-N	472.611	2.068	0	40	JEAB	
COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1OC	44839918	GPFXCCYIQMJCSS-OAHLLOKOSA-N	464.540	2.224	0	40	JEAB	
COCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2Br)c1=O	44841120	WSNBDLYODBCEKT-UHFFFAOYSA-N	460.328	2.279	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CCc1ccccc1	56895986	HDJFTMDLWZGJPE-UHFFFAOYSA-N	462.529	2.127	0	40	JEAB	
C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCCN1C(=O)CNC1=NS(=O)(=O)c2ccccc21	58180685	UPHXBXQFQZFIKL-GOEBONIOSA-N	450.561	2.019	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(NC(C)=O)ccc21	100877764	HNNVSNRALMASAD-FNWSHLARSA-N	455.492	2.492	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223793612	LTWXPVHDSIRVSG-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O	224745449	OOLBCYBUAIWQNU-IBGZPJMESA-N	475.611	2.307	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1	225053144	FKLLSZFRMYETGL-UHFFFAOYSA-N	468.941	2.000	0	40	JEAB	
C[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225159585	PTZBXTFCCVNKLX-SFHVURJKSA-N	474.579	2.477	0	40	JEAB	
CCS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2cnc(SC)nc2OC)CC1	225238342	BXHYZDSKLBLNAC-RVDMUPIBSA-N	458.631	2.143	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225404881	PQZGWTXWUIDCCR-HNNXBMFYSA-N	477.970	2.428	0	40	JEAB	
CS(=O)(=O)NCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1	257215911	CSEFRUOSGFAMFN-QFIPXVFZSA-N	486.034	2.279	0	40	JEAB	
CCOc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	785164	WWMYZJKMVKBPIS-UHFFFAOYSA-N	459.568	2.313	0	40	JEAB	
C[C@@H]1OC(C)(C)O[C@H]1[C@H]1CNc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2N1C(=O)c1cccnc1	1008982	FJTPXNZVTDBLEX-JGGQBBKZSA-N	470.530	2.130	0	40	JEAB	
CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2ccccc2C1=O	2079662	WIORZPRQZIXFHE-KRWDZBQOSA-N	463.895	2.165	0	40	JEAB	
COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	2635169	AQFOZLMEZPIZAE-UHFFFAOYSA-N	462.524	2.128	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCCN4CCOCC4)cc3)c(=S)[nH]c2c1	2973506	YPEVKVPHYPESTI-UHFFFAOYSA-N	496.589	2.346	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2N)c1	3319244	MBYOSDFNLWPHIN-MAUKXSAKSA-N	480.660	2.476	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC(C)=O)c3)c(=O)n2[C@@H]1c1cccs1	8425050	AGKYLFXZUPCZAQ-BUDOKORBSA-N	484.555	2.404	0	40	JEAB	
CCN(CC)C(=O)CS(=O)(=O)CC(=O)Nc1cc(OCCOC)c(Cl)cc1Cl	8733601	HAYZAYOKJPWNRM-UHFFFAOYSA-N	455.360	2.240	0	40	JEAB	
COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12	8762263	JSXRMPIBRXNXDC-GFCCVEGCSA-N	453.904	2.025	0	40	JEAB	
Cc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1	8767346	GZDJUZSBDJRSEE-UHFFFAOYSA-N	464.595	2.494	0	40	JEAB	
C[C@@H](Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9125853	BRONBKBJEXCNRS-CQSZACIVSA-N	474.564	2.063	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)Nc2cc(C)on2)c1	9511987	XSRHUCDHCBPZLD-UHFFFAOYSA-N	464.544	2.409	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)C[C@H](C)O1	9670194	FJDDTHWFVKDKHE-OALUTQOASA-N	472.611	2.489	0	40	JEAB	
O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc2c(c1)OCCO2	9674804	VCFSOYMWYOLMHF-QZTJIDSGSA-N	486.282	2.152	0	40	JEAB	
COCCCN(C(=O)Cc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9765277	LNCJGGJMIIOASU-UHFFFAOYSA-N	456.930	2.433	0	40	JEAB	
CCCCOc1ccc([C@H](CCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)C(=O)O)cc1	12296181	VAUFANDAXZTVSB-ZCDKGFTFSA-N	478.567	2.446	0	40	JEAB	biogenic
O=C(COCC(=O)Nc1ccc(OCCc2ccccc2)cc1)NCCCN1CCOCC1	12628933	JLWCGBJECNIFOI-UHFFFAOYSA-N	455.555	2.102	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(N)(=O)=O)CC2)sc(Cl)c1-c1ccccc1	12855284	WYRDRHHEMZVCBI-UHFFFAOYSA-N	487.003	2.005	0	40	JEAB	
Cc1nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1S(=O)(=O)N1CCOCC1	15573576	AZXHSWCRWWHYLC-UHFFFAOYSA-N	462.450	2.058	0	40	JEAB	
CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccccc2)cc1	17315153	XHNFKOGNRGEIMM-UHFFFAOYSA-N	492.561	2.042	0	40	JEAB	
COCCN1C(=O)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	20756982	VKYRPVHFSWQZTP-AIFLQVKLSA-N	478.936	2.431	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1	22710277	NWYLANOJOYJMAW-WBNHJWIASA-N	474.489	2.133	0	40	JEAB	
Cc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	24772356	VHQUWWHQHPIWFJ-SFHVURJKSA-N	487.578	2.470	0	40	JEAB	
C[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NCCc1c[nH]c2ccc(Cl)cc12	25077175	RGNCKSSBWDZCPO-CYBMUJFWSA-N	451.914	2.464	0	40	JEAB	
Cc1sc2[nH]c(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)nc(=O)c2c1C	32911141	ZRNZODCDEFZUDH-UHFFFAOYSA-N	494.620	2.353	0	40	JEAB	
O=C(c1nnsc1NC(=O)N1CCCC[C@H]1c1cccnc1)N1CCN(c2ncccn2)CC1	33436071	OEOSONDYUXAITN-KRWDZBQOSA-N	479.570	2.445	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2ccccc2)CC1	35104407	SXCKZYGQIFNODU-OAHLLOKOSA-N	452.374	2.465	0	40	JEAB	
COc1ccc(OC)c(-c2cc(C(=O)NCCN3CCN(C(=O)c4cccs4)CC3)[nH]n2)c1	44226834	BMCVBZXVGSWGJM-UHFFFAOYSA-N	469.567	2.343	0	40	JEAB	
COc1ccccc1-n1ccn2c(SCC(=O)N3CCN(c4ccccc4F)CC3)nnc2c1=O	46047050	ZXKWDNULHJYYGP-UHFFFAOYSA-N	494.552	2.469	0	40	JEAB	
COc1cccc(-n2ccn3c(SCC(=O)N4CCN(c5ccccc5F)CC4)nnc3c2=O)c1	46047594	DQLCNSLZHNNLAF-UHFFFAOYSA-N	494.552	2.469	0	40	JEAB	
O=C(NCc1cccc(N2CCOC2=O)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	71818899	BGNIZCVAACSVDI-QGZVFWFLSA-N	461.515	2.499	0	40	JEAB	
O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccc4c(c3)OCO4)no2)C(=O)N1c1ccc2c(c1)CCC2	101262513	OESYNIITWCCRRI-UXHICEINSA-N	458.434	2.447	0	40	JEAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1	223320821	IBPQMUZUSXMLBW-UHFFFAOYSA-N	455.562	2.090	0	40	JEAB	
Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1Cl	224172735	MKCQDIOEHZQSQA-UHFFFAOYSA-N	451.976	2.393	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)CC1	224773266	BNEFIKNMLXTCPE-UHFFFAOYSA-N	475.567	2.430	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225423395	YSIQOFNOIXDIOL-MRXNPFEDSA-N	465.547	2.072	0	40	JEAB	
COc1ccc(N(CC(=O)NCCSc2ncn[nH]2)S(=O)(=O)c2cc(C)ccc2OC)cc1	226056791	JTFODUAJQDROQR-UHFFFAOYSA-N	491.595	2.234	0	40	JEAB	
CC(=O)N[C@H]1CC2(CCN(C(=O)c3cc(COc4ccccc4F)on3)CC2)OC[C@]1(C)O	257266770	MEMIHKOXNVAWMN-UNMCSNQZSA-N	461.490	2.044	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	260737244	KOQVHUGFMZYQSK-YWZLYKJASA-N	462.499	2.194	0	40	JEAB	
Cc1ocnc1C(=O)N1CCC2(CC=CCc3ccccc3OCC(=O)NCCNC2=O)CC1	2037819030	MGZZRICVXHFAIN-UHFFFAOYSA-N	466.538	2.019	0	40	JEAB	
CCN1CC[C@]2(CN(S(C)(=O)=O)CC23CCN(C(=O)c2cccc(Cl)c2)CC3)C1=O	2055795726	LUEPSOXNGRKRDE-NRFANRHFSA-N	453.992	2.076	0	40	JEAB	
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N32)cc(OC)c1OC	2149138	PAZHHDGETDJEQP-YADARESESA-N	479.533	2.261	0	40	JEAB	biogenic
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3326660	KUBNBBIFRFBCOI-UHFFFAOYSA-N	498.561	2.306	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)c(=O)[nH]c1=O	3444948	ZEVJOSTWEOCDAB-UHFFFAOYSA-N	493.545	2.212	0	40	JEAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1	3545738	YPMAIEKPNLXXIW-UHFFFAOYSA-N	468.897	2.199	0	40	JEAB	
COc1ccc(OC)c(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	8756042	NAGYBQQZZKYCAP-FPYGCLRLSA-N	474.535	2.021	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc1	8764667	CRIJIRYAPRCOGQ-KWNHSTDBSA-N	461.518	2.299	0	40	JEAB	biogenic
O=S(=O)(NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2	9005309	DYTRJRZEXDEGIW-NRFANRHFSA-N	460.533	2.346	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)[C@@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)n2)cc1	9128942	KPMIHENUIBVVSW-SFHVURJKSA-N	470.507	2.050	0	40	JEAB	
O=C(CCCn1c(=O)oc2ccccc21)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	9501290	AQLYCJOCJWQTPS-UHFFFAOYSA-N	461.515	2.437	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1	9516350	RPEWHWFPLICRQU-UHFFFAOYSA-N	464.565	2.405	0	40	JEAB	
O=C(c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9530933	LZHXGQCMIBCSDH-UHFFFAOYSA-N	482.562	2.239	0	40	JEAB	
O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9662753	LDCZBNMTYXQEOD-UHFFFAOYSA-N	462.572	2.445	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c12	9797912	UHIUWDUTZNINTB-AWEZNQCLSA-N	466.523	2.399	0	40	JEAB	
COc1ccccc1-c1nnc(SCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)n1C	10241912	ARCQROLTXONNDX-OAHLLOKOSA-N	476.580	2.392	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1	10556824	AOUCDLTYNYOGFM-HNNXBMFYSA-N	472.523	2.072	0	40	JEAB	
O=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1	12409537	ZOLFRYITSQLVIV-QGZVFWFLSA-N	473.489	2.168	0	40	JEAB	
Cc1nn(-c2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)c(=O)c2ccccc12	12550318	BPERXCXCXWEIHS-UHFFFAOYSA-N	456.506	2.074	0	40	JEAB	
O=C(CSc1nnc(Cc2ccccc2)o1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12883305	MTMZOFQXBGMBMM-FQEVSTJZSA-N	480.546	2.263	0	40	JEAB	
Cc1ccccc1N1CCN(CC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)CC1	13068927	LWWOBBASXQLJRZ-QNGOZBTKSA-N	465.579	2.365	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)c1ccc2c(c1)OCO2	14397316	OVBCFLCTESTYMH-UHFFFAOYSA-N	480.495	2.014	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)CNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O	15959806	XIVFAQOUGWNBFA-DMZKTXOQSA-N	488.537	2.316	0	40	JEAB	biogenic
Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1	23150840	WWENJNRWYAWVDO-UHFFFAOYSA-N	490.504	2.203	0	40	JEAB	
Cc1noc(CN2CCN(CC(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)CC2)n1	32927176	IVSVJEBVZDBXJH-UHFFFAOYSA-N	489.624	2.457	0	40	JEAB	
Cc1cccc(NC(=O)CN2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)c1C	35288718	VEWPGNODOPAXEC-UHFFFAOYSA-N	458.509	2.484	0	40	JEAB	
C[C@@H](c1ccccc1)N(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	36387191	MVBSXULURKYFLT-IBGZPJMESA-N	473.595	2.374	0	40	JEAB	
Cc1ccc(C)n1C1CCN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	58136778	KWLZTWZOWGVKGF-UHFFFAOYSA-N	474.627	2.079	0	40	JEAB	
CS(=O)(=O)c1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(S(C)(=O)=O)cc3)c[nH]2)cc1	72322004	UJCMRPZFDZEXRV-NRFANRHFSA-N	475.592	2.457	0	40	JEAB	biogenic,in-vitro
CC(C)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccncc1	95482651	VWOGRJYRMFTBFK-WIYYLYMNSA-N	476.574	2.079	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	100922279	NAGBRRLNSAIHDO-RFTPTDSOSA-N	472.544	2.088	0	40	JEAB	
COC[C@@H](C)NS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)O)c1	217666219	FYWSEWHZVFUHJF-CQSZACIVSA-N	452.529	2.370	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	230087047	SKIBYSXMQKQYJE-QZTJIDSGSA-N	450.944	2.372	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccncc1)S(C)(=O)=O	260725429	WCGSMNGTPGDFBP-XMMPIXPASA-N	494.617	2.229	0	40	JEAB	
Cc1c(Cl)cccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O	409131307	VIITWLHPXHKIBF-UHFFFAOYSA-N	459.977	2.449	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)c1ccccc1	409162692	YMTIKRNMPGBRKF-MRXNPFEDSA-N	489.575	2.391	0	40	JEAB	
CC(=O)N[C@H]1CC2(CCN(C(=O)COc3cc(C)nc4c(C)cccc34)CC2)OC[C@]1(C)O	585267175	FGHALYPCWHRIDK-URXFXBBRSA-N	455.555	2.268	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)CSc3nnc(N)s3)s2)cc1	3668225	HSJMYGUWRCWZCF-UHFFFAOYSA-N	497.609	2.220	0	40	JEAB	
CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@H]1CCCO1	6198457	YPDCZDKNTHRHIY-GOSISDBHSA-N	460.600	2.107	0	40	JEAB	
CC(C)CCN(C(=O)CSc1nc(C2CC2)n[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8849679	WPQHRQKOGPISIM-UHFFFAOYSA-N	483.598	2.334	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1sccc1C)c(=O)n2Cc1ccccc1	9115896	PNOZYQUJWQZBBH-UHFFFAOYSA-N	451.552	2.456	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1	9410514	AGUBAVDOUIIHSD-UHFFFAOYSA-N	485.562	2.259	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCc4ccccc43)c2)C[C@@H](C)O1	9438576	LMQMWRFAGYWRIS-IAGOWNOFSA-N	458.536	2.231	0	40	JEAB	
O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1-n1cncn1	9548626	VDVGNKYRNJUSPK-GFCCVEGCSA-N	454.438	2.182	0	40	JEAB	
C[C@]12CCC(=O)N1[C@H](C(=O)NCCN1C(=O)S/C(=C\c3ccc4c(c3)OCO4)C1=O)CS2	9595402	RFPSBHYZZFDAJO-ABFJYBDFSA-N	475.548	2.022	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2n1CCCCC2	9672058	CBTNGZMIOIDYSJ-UHFFFAOYSA-N	465.601	2.065	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3S(C)(=O)=O)o2)cc1	9707597	VMPPIDJCWVROIT-UHFFFAOYSA-N	478.552	2.423	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc6c(c5)OCO6)CC4)ncnc32)cc1	9851345	FOWCYVDLBBBGQS-UHFFFAOYSA-N	473.493	2.300	0	40	JEAB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1F	9973290	DPETUKHURDVASC-UHFFFAOYSA-N	492.257	2.364	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(CN2CCCC2)cc1	9992357	IMPMZUPUUQVIJC-UHFFFAOYSA-N	473.595	2.242	0	40	JEAB	
CCOC(=O)Nc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1	10119381	QEJCWEMAYDRPBF-UHFFFAOYSA-N	495.579	2.027	0	40	JEAB	
Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(N(C)S(C)(=O)=O)c(C)cc2C)cc1	10272078	ABPZUXQUFOUIGB-UHFFFAOYSA-N	453.586	2.315	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)cc1S(=O)(=O)N1CCOCC1	10474601	UUBFVTJREMQCMH-UHFFFAOYSA-N	468.572	2.102	0	40	JEAB	
C[C@@H](Sc1nnc(CN2CCCC2=O)n1-c1ccccn1)C(=O)N1CC(=O)Nc2ccccc21	12510269	HZAWBJXZLMDXFO-OAHLLOKOSA-N	477.550	2.251	0	40	JEAB	
Cc1ccc2nc(SCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)[nH]c2c1	12556536	LBNRELJOBSSWTP-FQEVSTJZSA-N	452.536	2.474	0	40	JEAB	
Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@@](C)(c4cccc(-n5cnnn5)c4)C3=O)c2C)cc1	12746908	JIPXCGMFDREQFE-VWLOTQADSA-N	499.535	2.179	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C	12764696	QYQHLHGWSTUNFN-KBPBESRZSA-N	477.514	2.188	0	40	JEAB	
C[C@@H](C(=O)N[C@H](C)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13095377	HFGOCWGTJKJBLM-MOPGFXCFSA-N	473.595	2.420	0	40	JEAB	
Cn1nc(C(=O)N2CCOCC2)cc1C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1	13961544	VVGOFIQKJKWBFE-UHFFFAOYSA-N	466.369	2.157	0	40	JEAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)S(C)(=O)=O)cc1	14412456	JUFGXOMZOYTYCH-AWEZNQCLSA-N	478.523	2.452	0	40	JEAB	
Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1	17135579	FLZGGMOEQLPQPL-UHFFFAOYSA-N	492.517	2.003	0	40	JEAB	
O=C1CC[C@@]2(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)Sc3ccccc3N12	17578953	IPYBWLGVOOAZAU-NRFANRHFSA-N	461.540	2.288	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)c(Cl)c2)CC(=O)N3)C1	19821478	NBIVQWCETDHHSL-DGCLKSJQSA-N	491.907	2.406	0	40	JEAB	
COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc3c(c2)nc(CO)n3C)cc1OC	20716848	OQCFDXBLFUVLMA-UHFFFAOYSA-N	475.505	2.091	0	40	JEAB	
CCC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)cc1	23141290	XPEPVVSDWCTMDL-UHFFFAOYSA-N	495.605	2.265	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1	23642386	AFFLEFRUFRYSDN-UHFFFAOYSA-N	494.013	2.434	0	40	JEAB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc21	26112520	SUGGKMQYOUBSQM-OAQYLSRUSA-N	493.607	2.417	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Cl)c1	28208022	AJQIDFQYECIFAN-UHFFFAOYSA-N	455.939	2.457	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)Nc1nc(C)cs1	32123792	FXOTUZKHFCOPRB-BUXKBTBVSA-N	473.555	2.348	0	40	JEAB	biogenic
COc1cc(/C=c2/sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc(OC)c1OC	33459558	GGPGUPASUMIIGK-GIJQJNRQSA-N	485.518	2.417	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)NCCc1c[nH]c2ccccc12	35392956	JYWKKGPBDPYPCR-UHFFFAOYSA-N	466.607	2.322	0	40	JEAB	
COc1ccc(OC[C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	44908740	GMTUVXMPGIOAOO-ORAYPTAESA-N	454.932	2.459	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	100872171	YWCKXCYCFNVUGT-NITRGYAMSA-N	486.571	2.393	0	40	JEAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	214671787	FCLXYRPBKWLUNH-MHWRWJLKSA-N	498.941	2.186	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c2ccccc2O1	222624578	QQRQDRMWSRIBJQ-FOIQADDNSA-N	492.525	2.202	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223432194	CAOOLFMVMLKEIA-QFIPXVFZSA-N	491.610	2.413	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224031902	XNMJNDPBEDQTQH-KRWDZBQOSA-N	489.594	2.217	0	40	JEAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NCC(C)C	224127199	RGQFTWHWNOWBNR-GOSISDBHSA-N	471.579	2.329	0	40	JEAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)N3CCOCC3)s2)c1	224244885	SCHUAWOLPFLTAH-UHFFFAOYSA-N	487.563	2.372	0	40	JEAB	
C[C@@]1(O)CCN(C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)C[C@H]1n1ccc(O)nc1=O	257267895	MJHPPGQUHWVNIQ-IIBYNOLFSA-N	479.459	2.322	0	40	JEAB	
CCOC(=O)COc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1	408583529	HZKXJBRLJRVXQC-UHFFFAOYSA-N	451.453	2.003	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(Cl)cc2)cc1OC	408602033	BXOVXHQQDVYLQP-UHFFFAOYSA-N	498.001	2.001	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1	408656635	FZAUBZJZZFDPRB-KRWDZBQOSA-N	466.446	2.044	0	40	JEAB	
COc1ccc(Cn2nc3n(c(=O)c2=O)CC2(CCN(C(=O)c4c(C)cccc4F)CC2)C3)cc1	585105979	VYOWUFRKLLUSGB-UHFFFAOYSA-N	478.524	2.388	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)CCN2C(=O)S/C(=C/c3cccs3)C2=O)cc1	2644220	RMINAGBTYISMEU-FOWTUZBSSA-N	465.578	2.181	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)CC2)cc1	3432594	IKBKLQATGPSKGV-UHFFFAOYSA-N	471.579	2.181	0	40	JEAB	
COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4cccnc4)ccc(=O)n2C3)cc1	5433847	JJICFLXWEJACRX-FUHWJXTLSA-N	480.546	2.312	0	40	JEAB	biogenic,in-vitro
Cc1n[nH]c(=O)c2c(NC(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cn3)oc(C)c12	8720396	CUUZAQNCVYYVSO-UHFFFAOYSA-N	463.541	2.043	0	40	JEAB	
CCOC(=O)c1c(C)oc2nc(COC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]c(=O)c12	9120230	SQVKYTOVXOPNNX-UHFFFAOYSA-N	489.506	2.143	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)CC2)cc1	9410029	SUJSACNQAMPYGF-NRFANRHFSA-N	477.583	2.146	0	40	JEAB	
O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(c2ncccn2)CC1	9714371	RISIPWMOKZSNHG-UHFFFAOYSA-N	481.534	2.011	0	40	JEAB	
COc1ccc(CCNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1	9744332	RPDIHTYJUYITPY-HXUWFJFHSA-N	491.585	2.243	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N1CCN(C=O)CC1)S(=O)(=O)c1ccc(Cl)cc1	10284016	BZXITYGISCZVFM-UHFFFAOYSA-N	465.959	2.235	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCCCC3)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O	10386190	YKYVPYKPZZDRMW-CQSZACIVSA-N	482.368	2.171	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1N(C)S(=O)(=O)c1ccc(C)cc1	10435111	RLGVTFZTOZUMHN-UHFFFAOYSA-N	470.569	2.314	0	40	JEAB	
Cc1cc(OCC(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1	11867034	VKNKODLUFKDQOI-AVRWGWEMSA-N	456.539	2.367	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ncccn3)CC2)cc1	12765151	JGQUVOMCYBDUKS-UHFFFAOYSA-N	472.615	2.191	0	40	JEAB	
O=c1oc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	12889224	OHWRQIWBCRBLMT-UHFFFAOYSA-N	458.359	2.383	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1ccccc1N1CCCC1=O	12898851	SLSBGRFXJZCMHQ-UHFFFAOYSA-N	486.594	2.066	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1	12993136	KHCZGOCNSYQJED-FQEVSTJZSA-N	489.594	2.441	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br	13669507	WBJCTOAPCBKHKX-UHFFFAOYSA-N	489.413	2.461	0	40	JEAB	
O=C(CSc1ncnc2sccc12)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	14228671	HBTGBSDLKRXUMQ-UHFFFAOYSA-N	458.594	2.197	0	40	JEAB	
O=S(=O)(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1cccc2nsnc12	19103321	ICJZWNUGJVLPKL-UHFFFAOYSA-N	452.583	2.344	0	40	JEAB	
Nc1nc(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)nc(Nc2ccccc2)n1	20037771	IZMGZHPPYHRGRV-UHFFFAOYSA-N	474.568	2.403	0	40	JEAB	
C[C@H](C(=O)NCc1ccccc1-n1ccnc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	20457050	GCENNTYDYCMLGQ-MRXNPFEDSA-N	456.524	2.114	0	40	JEAB	
O=C(Cn1nc2n(c1=O)CCCCC2)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2	22989926	ZKBRYQPYGRMLSC-OAHLLOKOSA-N	473.599	2.259	0	40	JEAB	
CCCCN(C(=O)CN1CCCN(Cc2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	23077927	UGJVQNUWUMIVNA-UHFFFAOYSA-N	484.645	2.116	0	40	JEAB	
CCCn1c(CCC(=O)NC[C@H](c2ccccc2)N2CCOCC2)nc2cc(S(N)(=O)=O)ccc21	23099858	DLFIYKXRXPWNGE-HSZRJFAPSA-N	499.637	2.216	0	40	JEAB	
O=C([C@H]1COc2ccccc2O1)N1CCN(CCS(=O)(=O)c2ccc(Cl)cc2)CC1	25405207	OVEAIWYIJKQROE-HXUWFJFHSA-N	450.944	2.098	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc(NS(C)(=O)=O)ccc1Cl	30852194	YFTAAGCRPBQWOG-UHFFFAOYSA-N	457.961	2.165	0	40	JEAB	
Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)ccc21	32643045	XOHGTKKZVPDMIW-UHFFFAOYSA-N	495.561	2.233	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)N1CCN(C(=O)N2CCCCC2)CC1	32900283	ORCUJQRADFSXCL-UHFFFAOYSA-N	450.605	2.436	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2cccc([C@@]3(C)NC(=O)NC3=O)c2)cc1	40117782	MOPQICQJVVCBDA-AUSIDOKSSA-N	472.567	2.381	0	40	JEAB	
Cc1c(F)cccc1NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)c(=O)n2C	40545668	WMWLOWRYWQVMCM-UHFFFAOYSA-N	456.293	2.248	0	40	JEAB	
O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)NC[C@H]1CCCO1	57503278	VAQXFIHUPRVOFG-OAHLLOKOSA-N	454.874	2.162	0	40	JEAB	
COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)cc(OC)c1	57698969	WVXZWQCYMQCEGT-QHCPKHFHSA-N	459.587	2.439	0	40	JEAB	
COc1ccc(CCN(C(=O)/C=C/C(=O)O)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC	100070811	CIEVLNQGDCVJBZ-ZGKFYVQTSA-N	452.463	2.048	0	40	JEAB	
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O	108646761	BTCRKOKVYTVOLU-DJCPXJLLSA-N	464.942	2.004	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223869293	QDVGXZTWIQVCFM-INIZCTEOSA-N	493.557	2.264	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224761860	BAUPNOVYCBSFFK-SFHVURJKSA-N	489.594	2.433	0	40	JEAB	
CC(=O)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)[C@@H](c2ccc(OC(C)C)cc2)C1	257200243	ACOKQIAVNOLXBS-JOCHJYFZSA-N	451.527	2.487	0	40	JEAB	
CCN1CCN(CCC(=O)N2CCCC[C@@H]2C2CCN(C(=O)c3cnc(C)cn3)CC2)CC1	257223288	DWRDDJCKWYFBOO-HSZRJFAPSA-N	456.635	2.046	0	40	JEAB	
C[C@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1	408574785	DHSAQZJRNLXAAW-GJZGRUSLSA-N	490.354	2.317	0	40	JEAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)cc1C	408582456	WPTFOZGFAHQADL-NRFANRHFSA-N	494.592	2.122	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccccc1	680883	CRQTZIWFCYCFSY-JXTFVVQCSA-N	479.558	2.228	0	40	JEAB	
Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)c(C)c2)CC1	1380700	VMWJQRWCMUTJKB-UHFFFAOYSA-N	477.612	2.324	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCCc3ccccc3)[nH]c2=O)cc1OC	2712630	DYZMIDCZDNBQPP-UHFFFAOYSA-N	483.550	2.073	0	40	JEAB	
O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3288111	LIXNHPRDGLVAOP-UHFFFAOYSA-N	471.535	2.303	0	40	JEAB	
O=C(c1cccc(I)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1	3609703	LEONXTVXSYINGC-UHFFFAOYSA-N	456.305	2.438	0	40	JEAB	
CC(=O)O[C@H]([C@H](O)C(SCc1ccccc1)SCc1ccccc1)[C@@H](O)[C@H](O)CO	4721298	WXNPKRCDFFIIGT-ANULTFPQSA-N	452.594	2.186	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1	8439356	UIQKGELAQPZRNP-UHFFFAOYSA-N	468.641	2.499	0	40	JEAB	
O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	9220108	ZSNHWMAVYMYXBB-UHFFFAOYSA-N	459.524	2.001	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O	9389405	UNERTQLFKHQDAT-HSZRJFAPSA-N	496.911	2.488	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)[C@H](CCSC)NS(=O)(=O)c2ccccc2F)cc1	9515202	CAIYWNBXBYKQSX-KRWDZBQOSA-N	454.545	2.329	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)C[C@@H](C)O1	9670193	FJDDTHWFVKDKHE-KDURUIRLSA-N	472.611	2.489	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)cc1OC	9678103	JNZAGQPYJOWARG-UHFFFAOYSA-N	452.515	2.106	0	40	JEAB	
COc1ccc(CCC(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1OC	9984914	GCYJHSVKMQPZOA-UHFFFAOYSA-N	475.567	2.161	0	40	JEAB	
O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N1CC[C@]2(O)CCCC[C@H]2C1	11867055	GAEKFQZLPDRKLJ-MRDQGFSESA-N	468.550	2.320	0	40	JEAB	biogenic
O=C(Cn1c(=O)c(N2CCOCC2)nc2cc3c(cc21)OCCO3)Nc1ccc(Cl)cc1	12727760	FASKXQMKJSDGBZ-UHFFFAOYSA-N	456.886	2.296	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1	12764537	ZKOFWKHNTDBQBO-UHFFFAOYSA-N	472.523	2.228	0	40	JEAB	
CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)cc1	13069697	XCZYUEIVOZFLRV-UHFFFAOYSA-N	490.651	2.233	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)CC2)cc1	13097747	HBWIYMHKGNRJNQ-DEOSSOPVSA-N	468.579	2.042	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1=O	13097758	VULFEPICJMEYFO-QFIPXVFZSA-N	476.986	2.461	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1	13120227	PXCHQSZEQFDASX-UHFFFAOYSA-N	486.619	2.275	0	40	JEAB	
O=C(CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1	13150971	SNFZMKAUBSERTN-UHFFFAOYSA-N	459.499	2.042	0	40	JEAB	
Cc1ccc(NC(=O)Cn2cnc3ncccc3c2=O)cc1S(=O)(=O)N1CCCCCC1	14244029	WPYRGSAWAJQSLS-UHFFFAOYSA-N	455.540	2.303	0	40	JEAB	
CSc1nc2nc(C)c(CC(=O)OCC(=O)N[C@@H](C)c3ccc4c(c3)OCO4)c(C)n2n1	19615323	IAYFRSFQCPFVPT-NSHDSACASA-N	457.512	2.155	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1	24873361	VMKRCDZPAFRJGX-UHFFFAOYSA-N	451.976	2.223	0	40	JEAB	
CC(C)OC(=O)C[C@@H](NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1Cl	26025677	SHUVHHBAUISQQB-QGZVFWFLSA-N	458.902	2.098	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc1	29369448	AOZZFTAZJFWKHE-UHFFFAOYSA-N	460.600	2.453	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222994897	WIIKMMQCBZBEDO-FQEVSTJZSA-N	489.594	2.086	0	40	JEAB	
COc1cccc(N(CCCC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1	224397117	LLJKLIDKFZKVPP-UHFFFAOYSA-N	469.585	2.276	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1OC	224577974	BHJPLYMMIPKUHC-SFHVURJKSA-N	491.610	2.007	0	40	JEAB	
CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1	408608598	ODOPFVJNUFTYSR-LJQANCHMSA-N	475.567	2.399	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1Cl	409355227	JSDVXXJLQSQYQF-UHFFFAOYSA-N	451.932	2.487	0	40	JEAB	
COc1cc(OC)c(S(=O)(=O)Nc2cccnc2)cc1S(=O)(=O)Nc1cccnc1	1615545377	GFCXGRNDIIAHQM-UHFFFAOYSA-N	450.498	2.095	0	40	JEAB	
CC(C)c1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O	3359783	URILJJGEQFJBBM-UHFFFAOYSA-N	491.573	2.464	0	40	JEAB	
CCOc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1	3641235	IARPSEIYTBPIFO-NRFANRHFSA-N	474.395	2.064	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCCCC1)OCCO3	6445246	CBCGIPGYZBYNEK-IIBYNOLFSA-N	452.515	2.040	0	40	JEAB	
CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	8720159	LMBFWCMQFJZTIF-UHFFFAOYSA-N	467.555	2.087	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c(=O)[nH]c1=O	9126178	UCQQMOVIRIVJHI-OAHLLOKOSA-N	488.545	2.080	0	40	JEAB	
CCn1cc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)c2cc3c(cc21)OCO3	9340594	YXUBLCQHSLDOFS-UHFFFAOYSA-N	496.951	2.482	0	40	JEAB	
Cc1cc(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](C)O)c(C)n1Cc1ccco1	9455216	CWEHEXDMSHETOH-OPAMFIHVSA-N	492.525	2.339	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)F)cc1)c(=O)n2Cc1ccccc1	9540564	AESCYEUQWQSGIH-UHFFFAOYSA-N	499.474	2.295	0	40	JEAB	
Cc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1	9588946	XABWPPNOTIVWNE-UHFFFAOYSA-N	465.959	2.428	0	40	JEAB	
Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(C)cc3)CC2)cc1	9714254	DGISLATTXRSNIR-UHFFFAOYSA-N	458.566	2.411	0	40	JEAB	
CNC(=O)[C@@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc2O1	9847230	IMJYYLSTCSXMBU-QHCPKHFHSA-N	494.573	2.464	0	40	JEAB	
COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CSc2nnnn2C)cc1=O	10254838	UOOXOZDCSSKLTO-UHFFFAOYSA-N	454.434	2.330	0	40	JEAB	
O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1	11026040	NOKQFAMKXADWKJ-UHFFFAOYSA-N	463.943	2.318	0	40	JEAB	
COc1cc2c(cc1OC)CN(S(=O)(=O)c1c(C)cc(N3C(=O)CCS3(=O)=O)cc1C)CC2	11998379	YBARVQOWBBOQMU-UHFFFAOYSA-N	494.591	2.134	0	40	JEAB	
COc1cccc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1	12569763	AAXBCTYHPLYESV-VQHVLOKHSA-N	474.535	2.220	0	40	JEAB	
C[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(N2CCOCC2)cc1	12634743	IRRZXBBPYKVVFY-QGZVFWFLSA-N	472.542	2.038	0	40	JEAB	
CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@H]1CCS(=O)(=O)C1	13074026	CVHZZGLMUHTHOO-CYFREDJKSA-N	477.627	2.423	0	40	JEAB	
Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccc3c(c2)OCO3)c1	13503697	GLPXLEGBHQYZLA-LJQANCHMSA-N	482.537	2.161	0	40	JEAB	
COc1ccc(CNC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2C)cc1	13956400	ACKKXRAEDCHJPH-UHFFFAOYSA-N	455.540	2.171	0	40	JEAB	
COc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)n[nH]2)cc1S(=O)(=O)N1CCOCC1	15860857	CYZXCZOUPJHKAN-UHFFFAOYSA-N	474.514	2.175	0	40	JEAB	
CCOc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(C)(=O)=O)cc1	20460452	VEKUIHCFTYALQM-UHFFFAOYSA-N	499.611	2.185	0	40	JEAB	
CC(C)c1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)cc1	22572333	PJXFXTOHMAIRJC-NFBKMPQASA-N	463.534	2.426	0	40	JEAB	
Cc1sc2nc(CN3CCN(CC(=O)Nc4ccc5c(c4)OCO5)CC3)[nH]c(=O)c2c1C	22781717	QWUJCGPFOFZFMR-UHFFFAOYSA-N	455.540	2.086	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2S(C)(=O)=O)NC(=O)N[C@@H]1c1ccc(OC)cc1	24162939	RJGYJHCPLZOPIF-HXUWFJFHSA-N	488.518	2.127	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccc(C)o1	32754846	QUWJILORDKCYJT-HSZRJFAPSA-N	482.537	2.306	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)C2(S(=O)(=O)c3ccccc3)CCCC2)NC(=O)N[C@@H]1CC	32883818	IRNDKKJOQGDRJQ-MRXNPFEDSA-N	464.540	2.225	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1	35336550	MJFMKOVVYZMZFE-UHFFFAOYSA-N	498.649	2.487	0	40	JEAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3cccnc3)CC1)cn2CCC(=O)O	36357676	ULVKUPRYCRTEIN-HSZRJFAPSA-N	452.511	2.463	0	40	JEAB	
CCCCn1c(N)c(N(C)C(=O)c2ccc(COc3ccc4c(c3)CCC(=O)N4)o2)c(=O)[nH]c1=O	40146527	KLFWXECPWBCDPC-UHFFFAOYSA-N	481.509	2.252	0	40	JEAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccccc1)S(C)(=O)=O	44902824	YGAZIKKXLBDPEH-LJQANCHMSA-N	489.579	2.461	0	40	JEAB	
CCOC(=O)/C=c1/s/c(=C\c2ccc(Cl)cc2Cl)c(=O)n1CC(=O)N(CC)CC	96792899	PNXQGPOQXQLDIP-QQZNEXNXSA-N	457.379	2.257	0	40	JEAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223722090	SLYUZNUZVNNKJU-CQSZACIVSA-N	452.529	2.219	0	40	JEAB	
COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1	225009666	IRONLVHUTOQIRQ-INIZCTEOSA-N	463.556	2.334	0	40	JEAB	
CN(c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1)S(C)(=O)=O	225506332	YVHGTHAPCDLBKF-MRXNPFEDSA-N	451.570	2.122	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(C)n[nH]3)CC2)c(C)c1	226076261	ZMZVYJNVQGXFDY-UHFFFAOYSA-N	451.618	2.348	0	40	JEAB	
Cc1nc(CN2CC[C@@]3(CN(C(=O)C4CC(O)C4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1	585106447	JPZHCVCAQAUMSH-BLHMYYFCSA-N	457.600	2.345	0	40	JEAB	
CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6501319	GOBDHOJLGGXAIZ-CYBMUJFWSA-N	475.571	2.326	0	40	JEAB	
O=C(CCc1c[nH]c2ccccc12)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	8649687	CHGYLBOXIPWGBD-UHFFFAOYSA-N	455.536	2.177	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)NC13CC4CC(CC(C4)C1)C3)c(=O)n2Cc1ccccc1	9129082	FSYCHUPQZQRFFA-UHFFFAOYSA-N	491.592	2.139	0	40	JEAB	
CCOc1ccc(CCNC(=O)COC(=O)Cn2cnc3ccccc3c2=O)cc1OCC	9443277	FHEAGDUPPQAAOJ-UHFFFAOYSA-N	453.495	2.096	0	40	JEAB	
O=S(=O)(c1ccc(Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)nc1)N1CCCCCC1	12534899	PAPKHYPLNGJRRJ-UHFFFAOYSA-N	498.652	2.213	0	40	JEAB	
COc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c2nccn2C)cc1	12547417	VGAIASGYGFYPPT-FQEVSTJZSA-N	457.556	2.071	0	40	JEAB	
COC(=O)[C@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	12874614	NISGKCIBHYQYGC-FQEVSTJZSA-N	468.641	2.377	0	40	JEAB	
CC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1	13502826	YDFYDBFABPQDLH-CTNGQTDRSA-N	477.558	2.211	0	40	JEAB	
O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	14067049	FFVGLYZEXVGXHF-UHFFFAOYSA-N	456.528	2.245	0	40	JEAB	
CC(=O)c1ccc(OCCCC(=O)OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)cc1	14125814	FVZWQRNQEBPBFG-OAHLLOKOSA-N	474.535	2.217	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC	15894266	YZYGCHOQBUCODP-WVIBYCHQSA-N	478.501	2.078	0	40	JEAB	biogenic
O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1	19027234	AVQPDDUDMJABSL-OAHLLOKOSA-N	492.937	2.250	0	40	JEAB	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCN4CCOCC4)CC(=O)N32)c1	20411355	HZTPKCHLLXYTCD-JYFHCDHNSA-N	474.561	2.194	0	40	JEAB	biogenic
Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1	22091640	PHWFZQCOOTURNS-OAQYLSRUSA-N	495.609	2.053	0	40	JEAB	
CN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O	22524125	WESOSUOPPDHOEM-UHFFFAOYSA-N	465.539	2.350	0	40	JEAB	
CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1	22851491	UYZACCIRAYUMDI-NRFANRHFSA-N	470.545	2.306	0	40	JEAB	
COc1cccc(OC[C@@H](O)CN2CCN(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1	33528522	LAJUQQDZGXLUPJ-FQEVSTJZSA-N	475.545	2.459	0	40	JEAB	
COc1cccc(OC[C@H](O)CN2CCN(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1	33528523	LAJUQQDZGXLUPJ-HXUWFJFHSA-N	475.545	2.459	0	40	JEAB	
Cc1c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1-c1ccc(C(N)=O)cc1	72307112	VWZSQTJMIQURHF-UHFFFAOYSA-N	460.469	2.042	0	40	JEAB	
COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)c5c(N)n(C)c(=O)n(C)c5=O)(C4)C2)C3)c(F)c1	102226179	DOLFYYZHZFUMQK-GSTHLMCASA-N	499.539	2.078	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222888937	CSONXPIAPBYIGA-INIZCTEOSA-N	496.427	2.421	0	40	JEAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223112363	SOSFPXLDKWBDOV-HOTGVXAUSA-N	475.542	2.302	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224037097	BQZNDOVPJYPEGK-QGZVFWFLSA-N	494.589	2.001	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224725878	IUPABOPIVQAUHY-SFHVURJKSA-N	489.594	2.433	0	40	JEAB	
COc1ccc([C@H]2[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)c(OC)c1OC	257198858	KFYGSWIZNNAVCV-FIEAQMJYSA-N	481.549	2.039	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)Oc2ccc(Cl)cc21	260458088	YRKWYXFEILCISX-QRWLVFNGSA-N	493.969	2.415	0	40	JEAB	
CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C	4103120	GABJVUDWHGWCKI-UHFFFAOYSA-N	493.611	2.430	0	40	JEAB	
CC(=O)N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CN(C)Cc3ccccc3)on2)CC1	8623773	ODHHFQDIIAIEGH-GOTSBHOMSA-N	467.614	2.156	0	40	JEAB	biogenic,in-vitro
CCCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1	8703849	SHJPUJCEKUIEIZ-IBGZPJMESA-N	494.591	2.361	0	40	JEAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2SC)c(=O)[nH]c1=O	9127720	ZUXSTIPLGURFEV-UHFFFAOYSA-N	477.587	2.272	0	40	JEAB	
COCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccncc1	9216799	AXACUOCZMZNQCL-UHFFFAOYSA-N	458.569	2.366	0	40	JEAB	
O=C1CSc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc2N1	9244411	NTISTLNYZPDDDR-UHFFFAOYSA-N	489.575	2.039	0	40	JEAB	
CCn1cc(C(=O)NCC(=O)NCCc2c[nH]c3ccc(F)cc23)c(=O)c2cc3c(cc21)OCO3	9410564	ZGNZAJZLGSBVJF-UHFFFAOYSA-N	478.480	2.459	0	40	JEAB	
O=C(Cn1nnc(-c2cccs2)n1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	9463049	BLACFXZTQSUVQZ-UHFFFAOYSA-N	452.949	2.478	0	40	JEAB	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)cc1	9491013	VVHAXJAPBOOHSR-OAHLLOKOSA-N	479.580	2.184	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc([C@@H]3COc4ccccc4O3)o1)n2C	9512661	KKYYUHPERGFSJN-AWEZNQCLSA-N	470.511	2.411	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N[C@@H]1CCOc2ccccc21	9607324	VZJCGWZEEXCSEE-GOSISDBHSA-N	471.535	2.409	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3nnc(C4CC4)s3)CC2=O)cc1	9712600	SACASITXWZNSMX-AWEZNQCLSA-N	463.585	2.438	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)n(C)c1=O	9789960	QXQPGSFMNOIYSH-MRXNPFEDSA-N	465.897	2.254	0	40	JEAB	
C[C@@]1(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CCS(=O)(=O)C1	10385280	DVLASQIMMXTAJE-HSZRJFAPSA-N	453.520	2.390	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C	12817684	YMBVVXDATFNMGU-LLVKDONJSA-N	465.915	2.297	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2ccccc2SC[C@]2(C)NC(=O)NC2=O)N2CCOCC2)cc1	12820107	MIXKYTDOFBWMRV-CPJSRVTESA-N	498.605	2.189	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N[C@H](C)C(=O)O	12884879	WPMOEVMARARLFO-PCGFQKROSA-N	488.544	2.368	0	40	JEAB	biogenic
COCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	12900578	KCYWLJXGKNZHBW-ZUVQJFRASA-N	458.518	2.168	0	40	JEAB	biogenic
O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1	13070495	HIGZWHLAMMGKNO-UHFFFAOYSA-N	454.600	2.003	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1	13121272	ZXQUCEDNZQDALH-UHFFFAOYSA-N	457.581	2.260	0	40	JEAB	
CC(=O)N[C@@H](Cc1cccn1C)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	13564857	OVHRHTVJNLFHEX-DEOSSOPVSA-N	482.606	2.195	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	13766208	KGZOWEPNTFKZNR-FNUHDPNESA-N	480.542	2.434	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O	14245395	WCGUTRCDAXJCJW-TUVUNVSASA-N	479.647	2.386	0	40	JEAB	
COc1ccc(CCN(C)[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC	14246864	IUIMIRDAIVMENL-LJQANCHMSA-N	475.611	2.100	0	40	JEAB	
COc1ccccc1-c1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1	16837365	CEGBCDXSFOQTLL-UHFFFAOYSA-N	469.567	2.198	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c[nH]c6ccccc56)CC4)ncnc32)cc1	16955144	SOQKNEKBZWHPDL-UHFFFAOYSA-N	482.504	2.232	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2ccccc2)CC1	17358172	SXCKZYGQIFNODU-HNNXBMFYSA-N	452.374	2.465	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19335082	MHTOKFLBFMAGBT-UHFFFAOYSA-N	489.569	2.300	0	40	JEAB	
CN1CCN(CCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)CC1	22829426	SCWJUFZYJOEBEN-UHFFFAOYSA-N	465.019	2.289	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(OC)c(OC)c4)sc3nc2=O)cc1	26779368	WSQAPQOBKQMHCY-KGENOOAVSA-N	465.531	2.456	0	40	JEAB	
COc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc2c1OCCO2	32739654	QGMUJHKVDCJKKO-CQSZACIVSA-N	478.523	2.209	0	40	JEAB	
CCOC(=O)Cc1csc(NC(=O)c2cc(S(=O)(=O)NC)ccc2Br)n1	32904542	PWONJVNSPBXZHT-UHFFFAOYSA-N	462.347	2.172	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCC(O)CC2)cc1	57589701	POCXPPGSYSFQMF-QHCPKHFHSA-N	460.538	2.426	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(-n3cnnc3)cc2)cc1	58175769	WHDUESZKAXHNDG-UHFFFAOYSA-N	457.512	2.093	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)[C@H](C)NC(=O)c2cccc(Cl)c2Cl)C1	58245488	KUQGMRBQEYGFPX-UONOGXRCSA-N	472.369	2.372	0	40	JEAB	
NC(=O)c1c(NC(=O)CN2CCC(NS(=O)(=O)c3cccs3)CC2)sc2c1CCCC2	62337681	DSQKFLSTZHZNLE-UHFFFAOYSA-N	482.653	2.169	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	96300420	UHHPZYDYILXKSC-IYBDPMFKSA-N	491.957	2.435	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccnc1	100901986	KTTHAKJMLPSJHY-IQDYQZQWSA-N	471.560	2.170	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222904995	NKGQFVZCHGOGLS-FQEVSTJZSA-N	474.627	2.122	0	40	JEAB	
CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223331857	LWZVUFILHJJIRR-HSZRJFAPSA-N	475.611	2.191	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224261407	PNLMUAJRUYWRNZ-FQEVSTJZSA-N	471.579	2.473	0	40	JEAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	225526162	RYVIBUZIIIUBLN-QGZVFWFLSA-N	457.552	2.081	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(Cl)c2C)CC1=O	408663452	YHMKAXNXJMAZKO-CQSZACIVSA-N	459.886	2.332	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCNC[C@@H](O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n(C)c1=O	1566351	JNHLUBYCQKDMIB-GOSISDBHSA-N	471.602	2.058	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1C(=O)NC2(CCCCCC2)C1=O	3458100	YAOZEEHBJFNNOT-UHFFFAOYSA-N	465.348	2.457	0	40	JEAB	
COc1ccc(CCC(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1	8791966	UYUJVLBBXHOOLC-NRFANRHFSA-N	485.654	2.252	0	40	JEAB	biogenic
Cc1nn(C)c(C)c1C(=O)C(=O)OCc1ccc(COC(=O)C(=O)c2c(C)nn(C)c2C)cc1	8824386	CFXHVHJQXTUJFK-UHFFFAOYSA-N	466.494	2.239	0	40	JEAB	
Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	9157172	LTBKVCRBCAMOTK-UHFFFAOYSA-N	459.455	2.078	0	40	JEAB	
CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nc4nc(N)nn4c3C)CC2)cc1	9222087	JTTKQKQBHSQZLJ-MRXNPFEDSA-N	499.641	2.303	0	40	JEAB	
CCSc1nnc(NC(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)s1	9319515	ASAWQHWCODKIHS-UHFFFAOYSA-N	471.568	2.030	0	40	JEAB	
COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1OC	9382223	IXXBDONJQVTQGI-KRWDZBQOSA-N	453.542	2.186	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccco1	9385487	MXWYMENISWGMPM-NRFANRHFSA-N	483.546	2.280	0	40	JEAB	
COc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1OCC(=O)N1CCOCC1	9507015	XTKILCSJEATALO-UHFFFAOYSA-N	467.566	2.327	0	40	JEAB	
Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccc4c(c3)OCO4)[nH]c2=O)cc1	9518134	RKMLJDMPSFMNML-UHFFFAOYSA-N	467.507	2.050	0	40	JEAB	
CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	9779051	GSWLNSTYYRSRBS-QFIPXVFZSA-N	458.902	2.075	0	40	JEAB	
O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N1CCN(C(=O)c2cccs2)CC1	9790011	PTNBUUHCDDKVDT-UHFFFAOYSA-N	480.637	2.004	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CNc1cc2c(cc1Cl)OCCO2	10858863	RARPZABYMLHLEY-UHFFFAOYSA-N	455.920	2.421	0	40	JEAB	
CC1CCN(C(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)CC1	11758174	MQYATCGVCNTHNV-UHFFFAOYSA-N	457.531	2.184	0	40	JEAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NCc2ccc(F)cc2)cc1	12472593	PHLDJEYRSMYLQE-ZDUSSCGKSA-N	485.541	2.319	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nncn2-c2ccccc2)C1=O	12542998	IRTRYIMIXAFGNF-JOCHJYFZSA-N	450.524	2.334	0	40	JEAB	
COc1ccc(OCCN2CCN(C(=O)c3ccccc3SC[C@@]3(C)NC(=O)NC3=O)CC2)cc1	12914461	QEHQUCQITLOFQZ-RUZDIDTESA-N	498.605	2.222	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c1	12995458	SBSVOZQLFQGGHO-YCRPNKLZSA-N	450.561	2.156	0	40	JEAB	
CCOc1ccccc1-n1nnn(CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1=S	13071282	KWCILIHCYHMISQ-UHFFFAOYSA-N	490.611	2.170	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)c(OC)c1	13085332	UWMPSCSOHUVCDU-QHCPKHFHSA-N	467.566	2.480	0	40	JEAB	
COc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1	13100480	BZMDTSKQPPEGET-UHFFFAOYSA-N	478.571	2.063	0	40	JEAB	
CCCCCOc1ccc([C@@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@@H]2CN2CCOCC2)cc1	13510748	ATZAZPYAUVYFQA-JYFHCDHNSA-N	473.614	2.120	0	40	JEAB	
COc1ccc(/C=c2\sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)c(OC)c1	13547076	SKDXHZLGVQUSML-ZDLGFXPLSA-N	455.492	2.409	0	40	JEAB	
O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2	14198080	GRKJFBVOVGYGEX-BVZFJXPGSA-N	463.490	2.351	0	40	JEAB	
CCn1c(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)nnc1N1CCOCC1	14244642	QHVUCBXMVUEZKG-UHFFFAOYSA-N	484.582	2.413	0	40	JEAB	
O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1	15779816	XHPDZDJRZQVPJY-UHFFFAOYSA-N	457.527	2.198	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	17124976	QWNROUXLNOMVHI-UHFFFAOYSA-N	496.383	2.436	0	40	JEAB	
C[C@H](O)CN(C[C@H](C)O)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3	20436535	XJUFDHSSXCNQDN-GJZGRUSLSA-N	487.626	2.495	0	40	JEAB	
Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(CN4C(=O)c5ccccc5C4=O)nc3c12	20621949	LLEMPZIDQLCQSG-UHFFFAOYSA-N	473.537	2.214	0	40	JEAB	
COc1ccc(CN2CCN(CN3C(=O)C(=O)N(CCc4cccs4)C3=O)CC2)cc1F	22792746	VIOMRVRYBLBQLF-UHFFFAOYSA-N	460.531	2.004	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@@H](C)[C@@H]2C)C1	23118775	YRRPNMVXEZUBGB-BMQTXXJKSA-N	493.626	2.328	0	40	JEAB	
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1)S(C)(=O)=O	24606187	QQBLZDHQRKYRFP-UHFFFAOYSA-N	457.599	2.183	0	40	JEAB	
COCCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	33939944	WKPBYCLTQWQXSJ-KRXZQVPHSA-N	487.641	2.317	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1	36321612	MRMLHORCPQRMBA-UHFFFAOYSA-N	483.594	2.477	0	40	JEAB	
COc1ccc(NC(=O)CN2CCC(C(=O)Nc3cccc(NS(C)(=O)=O)c3)CC2)c(OC)c1	36709269	ZGELKBSZKIIXKA-UHFFFAOYSA-N	490.582	2.365	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)CC1	44839701	RNHZYBUQSRUKLR-UHFFFAOYSA-N	463.534	2.208	0	40	JEAB	
CC(C)NC(=O)C1CCN(c2nc3ncn(CC(=O)N[C@H]4CCc5ccccc54)c(=O)c3s2)CC1	48990105	XXJXRKVFIMCNSJ-IBGZPJMESA-N	494.621	2.398	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCCCO2)c1ccc2c(c1)OCCCO2	64987336	OLTHULGQOXBHIL-UHFFFAOYSA-N	462.524	2.092	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)NC3CCN(Cc4ccccc4)CC3)C2=O)cc1	96232330	PSMFHZTWASLHMK-QFIPXVFZSA-N	450.539	2.287	0	40	JEAB	
CCOC(=O)c1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@@H]32)c1	101170633	YVKUXVMXNSIXHI-RBUKOAKNSA-N	485.884	2.457	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC)S(C)(=O)=O	222602706	PREYWESSFSWZSY-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222954802	MEILGNXOZLOCLZ-OAHLLOKOSA-N	453.511	2.284	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1nc(-c2cccs2)no1	223437997	XPJIYBXBHWPCJT-UHFFFAOYSA-N	492.579	2.077	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224644149	HFFGKZRVRSDOEC-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224652077	DBALDKIPMHVAKK-KRWDZBQOSA-N	475.567	2.125	0	40	JEAB	
O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ncc[nH]1	257283341	OXWJCLACUHQFCV-LUKWVAJMSA-N	465.529	2.050	0	40	JEAB	
O=C(c1ccc(-c2cncnc2)nc1)N1CCN(Cc2ccccc2)C[C@@](O)(Cn2cccn2)C1	257284841	PENLSKUHRHOVAG-SANMLTNESA-N	469.549	2.124	0	40	JEAB	
COc1ccc(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N(C)C	257287757	PRJKDUNIIHCCRW-UHFFFAOYSA-N	466.459	2.083	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)c(OC)c1	408602238	IKLPMOJGFADPIC-OAHLLOKOSA-N	450.513	2.131	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(C)c1Br	408663533	PXVBPFLDPXYSPV-DSIZOQBWSA-N	461.312	2.355	0	40	JEAB	
COC(=O)[C@@H]1C[C@@H](OC(=O)NCCNC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1	575419746	JZSUHAKXNRKVKA-SJORKVTESA-N	465.503	2.190	0	40	JEAB	
CS(=O)(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](Cc2ccccc2)NC(=O)C1	643555593	CCOBVLNHERFABW-IBGZPJMESA-N	494.013	2.232	0	40	JEAB	
CN1CC2(CCN(C(=O)Cc3ccccc3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	643574311	OYBCRUFGNGGSQK-XZOQPEGZSA-N	466.578	2.043	0	40	JEAB	
Cc1cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)no1	6320625	YUUHASIHIDANDK-UHFFFAOYSA-N	474.930	2.163	0	40	JEAB	
CN(Cc1cnn(Cc2ccccc2)c1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	8705237	KQESYSQAEYJLCW-UHFFFAOYSA-N	474.608	2.215	0	40	JEAB	
COC(=O)[C@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1CC(C)C	8893299	DBFZXPUXVSXDJL-HNNXBMFYSA-N	468.601	2.276	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1N1CCOCC1	9224194	RWMRQJJZHOAHOP-UHFFFAOYSA-N	459.568	2.115	0	40	JEAB	
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	9283465	RRIYXWCMAUBBKN-UHFFFAOYSA-N	469.519	2.340	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1OC	9419521	YMAWWBDMWOAORD-LEWJYISDSA-N	496.564	2.241	0	40	JEAB	
NC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1Cl	9460120	XQMVAJQSRCMHBM-QGZVFWFLSA-N	468.938	2.112	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc2-c2cccnc2)c(C)c1	9511970	LAYGYCCREYTZMD-KRWDZBQOSA-N	457.581	2.342	0	40	JEAB	
NC(=O)[C@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1	9516548	UUBFWDLPPTZUNJ-TZIWHRDSSA-N	493.589	2.456	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(c3ccccc3)C(C)C)c2)CC1	9883845	BHBLBXFCKKTOBB-UHFFFAOYSA-N	487.578	2.138	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccc(OC)cc2OC)cc1	10232128	DIVLKKIPBGYILI-FQEVSTJZSA-N	465.466	2.414	0	40	JEAB	
Cc1ccc(OC[C@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1C	10274093	FIRQNWOLLAAWBB-LJQANCHMSA-N	463.538	2.116	0	40	JEAB	
CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12406351	XPAAADFOPLSXHD-OMQSBVIBSA-N	492.308	2.028	0	40	JEAB	
COc1cccc(NC(=O)CN(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c1	12631878	ABAMWUYUTXEYJM-UHFFFAOYSA-N	468.963	2.108	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cnc4sc(C)c(C)c4c3=O)CC2)cc1	12875669	KEIADJLFHLLANE-UHFFFAOYSA-N	474.608	2.306	0	40	JEAB	
O=C([C@H]1CCCN(c2ncccn2)C1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	13006104	ORBFIYKWELWFPH-INIZCTEOSA-N	483.516	2.245	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc(C(=O)OC)c1	16188073	GVRGULJWTOFKQD-UHFFFAOYSA-N	484.914	2.181	0	40	JEAB	
CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc(F)cc2)c1=O	16840222	OWYUMXARPGNJGW-UHFFFAOYSA-N	468.529	2.314	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1	19593917	YNUULXRKYMDVSK-HSZRJFAPSA-N	493.543	2.220	0	40	JEAB	
C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	23078186	UVBGVSZZQXZJEI-GJZGRUSLSA-N	458.964	2.307	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccco1	23542062	QQEWXCDSYRWVJD-GBXCKJPGSA-N	489.528	2.132	0	40	JEAB	
O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	23732085	KCPAPBSOGZFNPF-UHFFFAOYSA-N	474.627	2.474	0	40	JEAB	
O=C(c1ccc(Cl)c(N2CCCC2=O)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23995211	RVTJZANNQHVZLX-UHFFFAOYSA-N	471.970	2.494	0	40	JEAB	
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccc2nc(N3CCOCC3)sc2c1	27106883	RFUNQXIUACRMIB-UHFFFAOYSA-N	451.508	2.165	0	40	JEAB	
CCOC(=O)C1CCN([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2CCOC)CC1	57608689	CJGLOZOOBUPILX-OAQYLSRUSA-N	468.558	2.142	0	40	JEAB	
C[C@]12C[C@@H](O)[C@@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@@]2(O)C1(CO)OCCO1	96031962	FPKBNDCCFKYHDT-OLYHYYIISA-N	450.572	2.130	0	40	JEAB	in-vitro
CCCCOc1cccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OC)c1	100876744	GAWSOPKFYKTZEW-LNVKXUELSA-N	477.564	2.443	0	40	JEAB	
O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@@H]2C(=O)N1c1ccc(F)c(F)c1	101272390	TXRJTARENTWTHC-IRXDYDNUSA-N	454.349	2.237	0	40	JEAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)S(C)(=O)=O	223469439	QJDQSGMOQHHMKU-JTHBVZDNSA-N	491.585	2.082	0	40	JEAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	239425962	VNVNZPKZJNINCT-ZRORSJIESA-N	456.545	2.303	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1	408589470	FTXCWRPNTJEKRX-ZDUSSCGKSA-N	466.512	2.113	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)c(C)c2)cc1	408674541	AASJFUXQLCXTQW-UHFFFAOYSA-N	477.583	2.022	0	40	JEAB	
COc1ccc(OC[C@H](O)CN(C)Cc2ccc(OCCN3CCOCC3)c(OC)c2)cc1	585271297	DTDFRCGOHKUVMP-OAQYLSRUSA-N	460.571	2.287	0	40	JEAB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)O	4288731	JPPMVSNCFXDOJX-OPTNLNNFSA-N	471.506	2.405	0	40	JEAB	in-vitro
Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C[S@](=O)C3)cc1	4506518	RFOQNQJARPWYOZ-SSEXGKCCSA-N	458.565	2.446	0	40	JEAB	
CCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(C)cc1	6546193	NNEGVKOKAPLDPN-IBGZPJMESA-N	489.598	2.042	0	40	JEAB	
O=C1N/C(=C\c2ccc(/C=C3\NC(=O)N(CN4CCCCC4)C3=O)cc2)C(=O)N1CN1CCCCC1	8665107	YIORACBSJZCMDM-BMJUYKDLSA-N	492.580	2.359	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)cc1	8758300	LWEJTRKZRKXVPO-LJQANCHMSA-N	467.501	2.008	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(C)o1	8854444	OKHMIKODDQRUBH-ACEGTKJHSA-N	452.488	2.428	0	40	JEAB	
COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1	8907386	RHAQUHTUOPOBSS-GFCCVEGCSA-N	450.542	2.393	0	40	JEAB	
O=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CCN(c2ccccn2)CC1	8940100	CINPSRBAIOTCFU-UHFFFAOYSA-N	465.373	2.247	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1OC	9033970	YAOAQWBKBNLBRG-UPCLLVRISA-N	484.505	2.240	0	40	JEAB	biogenic
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1	10434040	YBDSBWZKNIZDMI-UHFFFAOYSA-N	484.575	2.083	0	40	JEAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NCc2ccccc2)c1	12472694	IOWUFADEGKBLBQ-ZDUSSCGKSA-N	483.550	2.193	0	40	JEAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503308	MUCAFURMLKJJSZ-FPOVZHCZSA-N	465.616	2.200	0	40	JEAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1	14932170	NYTPXCJSVWGFER-IRXDYDNUSA-N	484.578	2.383	0	40	JEAB	
COc1ccccc1N1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	16444418	CFOQBMSRZOFHBF-UHFFFAOYSA-N	458.584	2.240	0	40	JEAB	
CNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCCC3	19796957	PIXQBQBFFWNLNF-GFCCVEGCSA-N	450.586	2.454	0	40	JEAB	
CCOc1ccccc1NC(=O)CN(C(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1	22996683	MCAXQOPFVPJEJE-UHFFFAOYSA-N	474.583	2.391	0	40	JEAB	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)N1CCN(S(C)(=O)=O)CC1	24509692	YJFHKAQITSVPIE-OAHLLOKOSA-N	465.597	2.496	0	40	JEAB	
COc1cc2nc(CN3CCOCC3)n(CC(=O)N3c4ccccc4C[C@H]3C)c(=O)c2cc1OC	25426842	YVNGSRJOBZKQPZ-QGZVFWFLSA-N	478.549	2.224	0	40	JEAB	
COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1	28293875	ITURSCGXTFPCPB-CYBMUJFWSA-N	469.778	2.498	0	40	JEAB	
Cc1nc2c(C(=O)N3CCC(C(N)=O)CC3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1	32616533	NJUFLWFUENDNCY-SFHVURJKSA-N	481.578	2.104	0	40	JEAB	
CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCc1nnc2n1CCC2	32889077	YFJLBMIGOXTIJD-CQSZACIVSA-N	452.378	2.155	0	40	JEAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3ccncc3)CC1)cn2CCC(=O)O	36365983	OEUOJGUFCHZARY-HSZRJFAPSA-N	452.511	2.463	0	40	JEAB	
COCCn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	57615871	KIEIJODSZQYSGJ-UHFFFAOYSA-N	464.526	2.381	0	40	JEAB	
CCOCCN(C[C@@H](C)C(=O)OC)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1	58314659	VRSYAKITMFQMFH-WBVHZDCISA-N	460.618	2.131	0	40	JEAB	
CN(C(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)c1ccc(F)cc1	71772459	CBOUKSNUBIXTNW-UHFFFAOYSA-N	458.515	2.373	0	40	JEAB	
Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN(CCOc2ccc(F)cc2)CC1	95472400	HDTMJEUKCJLIRB-UHFFFAOYSA-N	458.578	2.413	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1	96908321	FQQJSQBJZCBUCI-OAQYLSRUSA-N	490.601	2.043	0	40	JEAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O	97674617	QIIARVAEEAILGW-WOJGMQOQSA-N	452.467	2.457	0	40	JEAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)N1CCN(c2ccccc2)CC1	101488382	QGEWXSUREIDRRG-SZPZYZBQSA-N	498.649	2.236	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1	103513847	KCQZKVWIZXQNGT-MBDNFAEBSA-N	459.458	2.217	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223608935	GKYMZRUCFXXTPI-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
CNC(=O)[C@H]1CN(C(=O)c2ccc(Cl)c(N3CCOCC3)c2)CCN1Cc1ccccc1	257266038	MBIACKZQWXHLFV-JOCHJYFZSA-N	456.974	2.249	0	40	JEAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1	260801506	ZUMWNGFERYFIPL-IBGZPJMESA-N	469.585	2.274	0	40	JEAB	
COC(=O)c1c(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)sc2c1CCN(C)C2	408601630	AYAIKDCSUDIBOJ-UHFFFAOYSA-N	455.533	2.066	0	40	JEAB	
O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1	408701801	FZBSXVKVABMIID-UHFFFAOYSA-N	467.950	2.462	0	40	JEAB	
COc1cc([C@@H](CC(=O)NCc2nnc3ccccn23)c2oc(C)cc(=O)c2O)ccc1O	524730917	CEPXYRGVBGXBDD-OAHLLOKOSA-N	450.451	2.249	0	40	JEAB	biogenic
O=C(NCC1CCCCC1)c1nnc2n1CCN1CCN(C(=O)Cc3cccc(F)c3)C[C@@H]21	585109860	BUOJXATYLZDYCO-FQEVSTJZSA-N	454.550	2.169	0	40	JEAB	
CCC(=O)N1CCCN(C)CCCN(C(=O)CN2CCN(C)CC2)Cc2cc(F)c(F)cc21	643581328	LHPBCONAAJCTOO-UHFFFAOYSA-N	465.589	2.009	0	40	JEAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cn3cncn3)Cc3ccccc31)N2Cc1cccnc1	2037942919	NRRJFRMZQIRLBZ-RPWUZVMVSA-N	473.581	2.492	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cc(Br)ccc2Cl)cc1	3571145	VSGZWWJRNBZIGL-UHFFFAOYSA-N	475.748	2.266	0	40	JEAB	
O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3cccc4cccnc34)CO[C@H]12	4222824	AYZTVOLOSKHHFO-XWDORNJCSA-N	455.492	2.297	0	40	JEAB	biogenic,in-vitro
CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)n1	8916672	ZMYCUXBUYMWCOM-AWEZNQCLSA-N	492.406	2.407	0	40	JEAB	
COc1ccc(CC(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1S(=O)(=O)N1CCOCC1	9578905	FFEQWVALSNJDJU-HXUWFJFHSA-N	491.610	2.195	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O	9834165	LBCYZKZGOPDBTP-MRXNPFEDSA-N	475.977	2.478	0	40	JEAB	
CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@@H]4CCS(=O)(=O)C4)n3C)cc2C1	9953192	CXYBNMWWESKMTJ-TZMCWYRMSA-N	454.643	2.454	0	40	JEAB	
CCOc1ccccc1-n1c(C)cn2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc12	10271847	STBRQFPUFHJEBB-UHFFFAOYSA-N	450.543	2.332	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)cc2)CC(=O)N3)CC1	12409759	ILHPSAHTHXCUMD-OAHLLOKOSA-N	473.917	2.267	0	40	JEAB	
COc1ccc(C([C@H]2C(=O)N=C(c3ccccc3)NC2=O)[C@H]2C(=O)N=C(c3ccccc3)NC2=O)cc1	13147999	HXVJKFULPZLKTH-UHFFFAOYSA-N	494.507	2.218	0	40	JEAB	
O=C(/C=C/c1ccc2c(c1)OCCCO2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	14115390	ZOQJAMMNPOOAME-HWKANZROSA-N	452.536	2.275	0	40	JEAB	
COc1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)cc1Cl	16194775	JFQFJUOTZSAFAN-UHFFFAOYSA-N	470.931	2.396	0	40	JEAB	
CCOc1ccccc1-n1nnc2c(=O)n(Cc3nc(-c4ccc5c(c4)OCO5)no3)cnc21	16843382	ZKGMGODAGVSZNS-UHFFFAOYSA-N	459.422	2.203	0	40	JEAB	
Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3ccc(I)cc3)CC2)n1	17012349	QVJHQSUSBGEDOA-UHFFFAOYSA-N	493.349	2.189	0	40	JEAB	
COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccccc3)N2C)cc1	22922906	BVNDZCHTUPUIFO-PWWKTKHKSA-N	450.583	2.165	0	40	JEAB	biogenic,in-vitro
O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	23865858	YXWHRCOPWRFCGZ-UHFFFAOYSA-N	475.636	2.428	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1F	25764263	PEQYUHNBBXDCMG-SFHVURJKSA-N	469.897	2.257	0	40	JEAB	
Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@H]2CC(=O)Nc1nc2ccccc2s1	32998205	KXMVMOSFDFSFOD-AWEZNQCLSA-N	461.503	2.270	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(-c3noc(C4CCN(C(=O)c5ccco5)CC4)n3)cc2)CC1	36351131	VTRVBWIWHFCBHH-UHFFFAOYSA-N	485.566	2.286	0	40	JEAB	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	104268208	KJDYUNZWUHTWMX-ISKFKSNPSA-N	485.606	2.229	0	40	JEAB	
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	139365299	ZFFFJLDTCLJDHL-NGUHHBLLSA-N	496.641	2.304	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccccc1)S(C)(=O)=O	216287426	VREWPPIZQMZGMX-HNNXBMFYSA-N	475.552	2.071	0	40	JEAB	
COCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222782444	USNVMELUBIPHLL-SFHVURJKSA-N	496.029	2.282	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223091357	LQWFPKMHPQGPAF-HXUWFJFHSA-N	489.594	2.433	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224021209	XJBLBSGPDYVGPK-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224616291	WEZYULAKQWYWHP-HXUWFJFHSA-N	489.594	2.167	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(c2cccc(F)c2)[C@H]4C(=O)NC(C)(C)C)no1	245227269	JFMFMEOCQHOOTO-UGUXIJLMSA-N	468.485	2.331	0	40	JEAB	
CN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)CC1	408560289	OIRACOZAXYGVBN-UHFFFAOYSA-N	468.373	2.403	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)CC1	408624630	QXWFVSMSVQYCTA-OAHLLOKOSA-N	467.975	2.373	0	40	JEAB	
COCC(=O)N1CCN(Cc2cccc(OCCn3cccn3)c2)C[C@](O)(COc2ccccc2)C1	585279752	GOYFIWRHTJQPER-HHHXNRCGSA-N	494.592	2.063	0	40	JEAB	
O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCN3CCOCC3)cc2OCCCCCN1	643572861	KDYHCUIMYCMGKM-UHFFFAOYSA-N	494.636	2.430	0	40	JEAB	
Cc1ocnc1C(=O)N1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037818674	JVSVOIIOFNWRAA-XMMPIXPASA-N	452.511	2.090	0	40	JEAB	
COc1ccc(NC(=O)CN2CCO[C@@]3(CC=CCc4ccccc4OCCNC3=O)C2)cc1	2037885054	URMLTFOVLXHUFJ-SANMLTNESA-N	465.550	2.402	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1	910990	TUHWPSGSTGCECB-SADKCHQCSA-N	487.537	2.062	0	40	JEAB	
Cc1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)o1	933785	LHYAJVQVVUUECB-MOPGFXCFSA-N	498.623	2.415	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)Cc2ccccc2)cc1	3359833	PRBYRYVEJJHRPL-UHFFFAOYSA-N	467.503	2.311	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)c(=O)n(C)c1=O	3378479	ZWAIQELCEIMSIM-UHFFFAOYSA-N	451.483	2.391	0	40	JEAB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c(=O)cc(C)c2ccc(C)c(C)c21)OC(C)=O	4990677	SLQQEFRURBYTLR-SGIRGMQISA-N	489.521	2.285	0	40	JEAB	
CCn1c(CSc2nnnn2Cc2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	8777527	OJTDBFCJZRABAW-UHFFFAOYSA-N	499.622	2.404	0	40	JEAB	
CCOC(=O)[C@H]1SC(=S)N(Nc2cc(C)nc(N[C@H](O)C(Cl)(Cl)Cl)n2)C1=N	8965086	QOOGCBNODCJGQS-OIBJUYFYSA-N	473.795	2.455	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C	8965812	RJYQBZPCHIDACT-LBPRGKRZSA-N	459.553	2.077	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)c1	9577749	VLICJBSQGMXXFW-NRFANRHFSA-N	494.013	2.169	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)Cc2c(C)nc3ccccc3c2C)cc1S(N)(=O)=O	9847329	KNSBHPVGAAZESO-UHFFFAOYSA-N	457.508	2.232	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	12531081	IOXCOKBYUICSQW-IAQYHMDHSA-N	459.307	2.485	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)[C@H]1CC=CCC1	13000153	OTWJXNDUTFUULR-HNNXBMFYSA-N	455.964	2.114	0	40	JEAB	
O=C([C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCOCC1	13163742	HSLFFKORPQOYLU-IBGZPJMESA-N	470.016	2.308	0	40	JEAB	
CCCCCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1	13511608	YCIKOKBUZLKIEV-RUZDIDTESA-N	474.602	2.314	0	40	JEAB	
CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1ccc(Cl)cc1	13727729	FZYXXPOEEVPQMB-UHFFFAOYSA-N	472.972	2.326	0	40	JEAB	
CC(C)[C@@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1	13758115	KWEFYHLMQCAPSI-SJJHQCBESA-N	471.620	2.444	0	40	JEAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1	13856368	YTLBSHSBDMNWDP-UHFFFAOYSA-N	496.427	2.483	0	40	JEAB	
CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)ccc21	18121932	UEQLHYJQJZMDPK-UHFFFAOYSA-N	463.987	2.499	0	40	JEAB	
COc1ccc(NC(=O)CN2CCN(Cc3ccccn3)CC2)cc1S(=O)(=O)N1CCCCC1	21865841	PWRBWOCFMKWERM-UHFFFAOYSA-N	487.626	2.021	0	40	JEAB	
CCn1c(CCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21	21924650	RFLQTZXRBOSACR-UHFFFAOYSA-N	496.593	2.134	0	40	JEAB	
CCOC(=O)N1CCN([C@H](c2ccc(OC)c(OC)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1	22697799	GDUBCPHGWFNMGX-HSZRJFAPSA-N	489.569	2.389	0	40	JEAB	
COc1ccc(OCCN2CCN(C(=O)CCn3cnc4cc(OC)c(OC)cc4c3=O)CC2)cc1	24528539	RCDYXOFGSLVYTH-UHFFFAOYSA-N	496.564	2.036	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c1C	32638429	GUXYXEGOFVFEBH-QGZVFWFLSA-N	460.508	2.309	0	40	JEAB	
COc1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1S(=O)(=O)NC1CCCC1	32756700	TZWUADYFYXMFLK-UHFFFAOYSA-N	462.572	2.171	0	40	JEAB	
C[C@@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(C(=O)c2cccs2)CC1	35436264	GKMQUVATIUSPLN-LBPRGKRZSA-N	454.474	2.067	0	40	JEAB	
CNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4ccc(F)cc4Cl)c(=O)c3s2)CC1	48989370	UWGULIKSFNZAQV-UHFFFAOYSA-N	478.937	2.247	0	40	JEAB	
CCn1c(CCC(=O)N2CCC[C@H](NC(=O)C(C)C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21	58171070	FXNPSVNXLRLLEG-KRWDZBQOSA-N	477.631	2.002	0	40	JEAB	
CCn1c(SCC(=O)Nc2cnn(CCN3CCNC3=O)c2)nnc1-c1ccccc1C	58196551	WPVHBFRTTOFXTI-UHFFFAOYSA-N	454.560	2.226	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(Cc3cccc(OC)c3)c(=O)c3sccc32)CC1	67205687	SFAPNFOVLMPNPS-UHFFFAOYSA-N	485.562	2.083	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C1=O	217603468	SIKJFPYAWOXDLM-MAJCZBOXSA-N	472.544	2.090	0	40	JEAB	
COc1cccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)c1	223801129	QQNFRCWPXFFXIQ-CQSZACIVSA-N	460.512	2.225	0	40	JEAB	
COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3cc[nH]n3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1	257318546	VOJCKLPXJSLGQK-LUKWVAJMSA-N	454.502	2.369	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3O)c2=O)=N[C@@H]1c1ccc2c(c1)OCO2	408732043	OMFCJQKHTDKTIR-XQJRBFNUSA-N	464.499	2.342	0	40	JEAB	
CCOC(=O)[C@H]1CN(Cc2ccco2)C[C@@H]2CN(C(=O)Cc3cccc(F)c3F)CCN2C1	585108151	FFIDSOKQCMJPKH-RBUKOAKNSA-N	461.509	2.308	0	40	JEAB	
CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1	1547139376	OYRZMWVOZDDSAV-LJQANCHMSA-N	467.522	2.047	0	40	JEAB	biogenic
C[C@H]1CCc2c(sc3[nH]c(=O)n4nc(-c5cccc(S(=O)(=O)N6CCOCC6)c5)nc4c23)C1	3254068	UWFWKFCCEVBUKN-ZDUSSCGKSA-N	485.591	2.445	0	40	JEAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	3491570	IOENMVRNXBNDBZ-UHFFFAOYSA-N	456.484	2.191	0	40	JEAB	
CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CCc1nc2ccccc2c(=O)[nH]1	8900744	SDCVQKBMSNDXDC-UHFFFAOYSA-N	463.494	2.158	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(=O)n2C2CC2)c1	9049441	PGSPZYUNYMCYMV-UHFFFAOYSA-N	459.981	2.321	0	40	JEAB	
Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CS(=O)(=O)C2	9391529	NUWXLZNVWAXIIS-UHFFFAOYSA-N	474.564	2.112	0	40	JEAB	
O=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(Br)o1	9414693	DGHVRDKPJHQFLL-AWEZNQCLSA-N	456.314	2.415	0	40	JEAB	
O=C(CSc1nnc2n1CCCCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9595380	TTWKTCUKZRTTOT-UHFFFAOYSA-N	475.640	2.118	0	40	JEAB	
CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(C(F)(F)F)cc4)c(C)c(C)n23)n(C)c1=O	10271913	ZRAHNPYJCSRFPW-UHFFFAOYSA-N	463.416	2.337	0	40	JEAB	
CN(c1ccc(OCC(=O)OCC(=O)NCc2ccco2)cc1)S(=O)(=O)c1cccs1	10382643	AZQFUGLUMMMHNG-UHFFFAOYSA-N	464.521	2.405	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H]2CCS(=O)(=O)c3ccccc32)ccc1OC	11004717	UDFBRCSKGSSXIJ-QGZVFWFLSA-N	466.581	2.374	0	40	JEAB	
COc1ccc(-c2nc(SCC(=O)N3CCC(C)CC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758120	SHZFKZFCAGNQSY-UHFFFAOYSA-N	469.567	2.053	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12	12871626	OAVFJUOPSBTCOE-UHFFFAOYSA-N	452.458	2.448	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	13120910	LMHXUPRFUWUOEA-NRFANRHFSA-N	477.652	2.403	0	40	JEAB	
CCC[C@@H](c1nnnn1CC(=O)OCC)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O	13501063	CVEMSHFATOTVTK-NRFANRHFSA-N	486.573	2.202	0	40	JEAB	
O=C(NCC(=O)N(CCN1CCOCC1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1	13507804	AIMJWMGDCLGFAR-RUZDIDTESA-N	496.608	2.360	0	40	JEAB	
CCOC(=O)C1=C(CN(C)Cc2nc3ccsc3c(=O)[nH]2)NC(=O)N[C@H]1c1ccccc1	14017380	BYQAGMWWMRTFHO-SFHVURJKSA-N	453.524	2.288	0	40	JEAB	
CCCc1n[nH]c(SCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)n1	14730460	PKSRUJMZWDKKAZ-UHFFFAOYSA-N	450.590	2.440	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc(C(=O)OC)c1	16188077	PLBHRLCGSRURPG-UHFFFAOYSA-N	499.339	2.282	0	40	JEAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)Cc1ccsc1	19316328	GYAPENJPSQFETA-DIFFPNOSSA-N	495.406	2.284	0	40	JEAB	
CCCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCC2)CC1	19503448	YXNOKMAJAZHAPX-QFIPXVFZSA-N	465.558	2.475	0	40	JEAB	
CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)NC[C@@H]1COc2ccccc2O1	22133896	JAADGRAMAOJFNW-MRXNPFEDSA-N	459.572	2.249	0	40	JEAB	
COc1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1	22909079	JGZMNVJVQLNBNF-UHFFFAOYSA-N	458.584	2.194	0	40	JEAB	
COc1cc(N2C[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)cc(OC)c1OC	32032198	YRHIQRKRIHOJJY-IBGZPJMESA-N	453.539	2.410	0	40	JEAB	
Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1	56952616	CXVFSFSDCGTJQL-UHFFFAOYSA-N	458.566	2.411	0	40	JEAB	
COC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@H]1c1cccc(Cl)c1	67689657	GOQGGMKZIDTSIX-QHCPKHFHSA-N	496.951	2.035	0	40	JEAB	
COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(CC4CCOCC4)CC3)O2)c1	96036672	SLWREORTRAYPCD-QFIPXVFZSA-N	454.571	2.325	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(OC)ccc21	100877053	GEFPKNGFWMJOIM-FCQUAONHSA-N	453.476	2.279	0	40	JEAB	
O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1c1ccc(O)cc1)[C@H]1[C@H]2C(=O)N(c4ccc(O)cc4)C(=O)[C@@H]2[C@H]31	101171397	OBHDAQCTNRIIMV-POGUXHMRSA-N	456.454	2.071	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	222817535	CNIRFGXHDAWXKF-INIZCTEOSA-N	482.002	2.274	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222994619	WDGFBDKPMACBMZ-NRFANRHFSA-N	460.600	2.161	0	40	JEAB	
O=C(COc1ccc(Br)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224466496	PQHJCVCVWMRWDS-UHFFFAOYSA-N	499.383	2.044	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccc(C)c(C)c1	225178734	QFRVTYGBCSSBJA-UHFFFAOYSA-N	476.595	2.461	0	40	JEAB	
CC(C)c1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2	257249847	JJZNATIWXMTALY-CJFMBICVSA-N	494.596	2.072	0	40	JEAB	
O=C(C[C@H]1CN(C(=O)CCn2ccnc2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCOCC1	257323155	WIYQUCGDOWDLMH-RXVVDRJESA-N	460.962	2.472	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1	260945447	VDTJFGFYFSADQF-CQSZACIVSA-N	456.611	2.310	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@@](O)(COc2cccc(F)c2)C1	585282429	JYTKJLJRIAXWPD-MHZLTWQESA-N	485.600	2.440	0	40	JEAB	
CN1CC[C@H](CNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1	643558451	LTOFQVKENLIGGZ-OAQYLSRUSA-N	456.631	2.058	0	40	JEAB	
Cc1c(NC(=O)C(=O)NCCNc2ccccc2Br)c(=O)n(-c2ccccc2)n1C	1853955	CEANHXJFGZUHQI-UHFFFAOYSA-N	472.343	2.414	0	40	JEAB	
O=C(N[C@H](CCS(=O)(=O)n1ccnc1)C(=O)OCc1ccccc1)OCc1ccccc1	5370821	GIARRLWZCOENDL-HXUWFJFHSA-N	457.508	2.490	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](CC(C)C)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	9348146	YYJXDZGLZDJNEF-DLRJPAPCSA-N	464.360	2.252	0	40	JEAB	
CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1nc(C(N)=O)c2ccccc2c1=O	9577880	OVZSQULZPMIHCS-UHFFFAOYSA-N	452.496	2.046	0	40	JEAB	
COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)C2CC2)cc1	9741847	PJPKEPJCZMOJCJ-UHFFFAOYSA-N	471.579	2.353	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@H]1c1cccc(OC)c1OC	9933303	NEWIJCKZLWFZFS-IBGZPJMESA-N	463.490	2.485	0	40	JEAB	
Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12	11726473	PCUKSORHVCQTCV-UHFFFAOYSA-N	469.563	2.138	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)NC[C@@H]1COc2ccccc2O1	12534495	FTPIWXOFTURFFY-GOSISDBHSA-N	467.551	2.152	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1	12799345	WXQBDXJTLOQXIB-MRXNPFEDSA-N	455.552	2.306	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)C1(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12914995	NWGJXIWGIURUHS-UHFFFAOYSA-N	490.560	2.431	0	40	JEAB	
O=C1Nc2ccccc2S[C@H]1CC(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	12978770	KKOLDTUSLFEVBK-QUCCMNQESA-N	453.520	2.143	0	40	JEAB	
Cc1ccc(C)c(NC(=O)CN(C)[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1	13041937	HYOAJCJAMFKAMN-IBGZPJMESA-N	488.610	2.222	0	40	JEAB	
O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1	13503203	ZQQMKGOXLJUARN-IBGZPJMESA-N	497.976	2.081	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	15012884	VBCDBTIXTNCREO-UHFFFAOYSA-N	454.888	2.172	0	40	JEAB	
O[C@H]1[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCN(c2ccccc2)CC1	20463845	BIRAPERYYOWFBF-FWKCKQQBSA-N	479.499	2.350	0	40	JEAB	biogenic,in-vitro
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(CSc3ncn[nH]3)cc2)CC1	22278177	CGBLXPIEEUTORK-UHFFFAOYSA-N	476.584	2.239	0	40	JEAB	
CCOc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)S(C)(=O)=O	22534930	URPMYWAKBKBCOZ-UHFFFAOYSA-N	499.611	2.185	0	40	JEAB	
O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)Nc1ccccc1C(=O)NC1CCCC1	23257248	BISWXMXZTIGZKO-UHFFFAOYSA-N	494.621	2.185	0	40	JEAB	
O=C(CSc1nnnn1CCc1cccs1)NCc1ccccc1CN1CCOCC1	24107626	LTKYMMHSAYNICN-UHFFFAOYSA-N	458.613	2.218	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@@H](c2nnc3ccccn23)C1	24970466	CHMSEPVYZYETCD-GOSISDBHSA-N	469.567	2.078	0	40	JEAB	
CC1CCN(S(=O)(=O)c2cccc(C(=O)CN3C(=O)COc4ccccc4C3=O)c2)CC1	27988635	GKZYSMBSDAMKMU-UHFFFAOYSA-N	456.520	2.351	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(S(=O)(=O)CCn4cnc5ccccc54)CC3)n2)cc1	32895855	UDRQKDIYWBNCRO-UHFFFAOYSA-N	482.566	2.243	0	40	JEAB	
COc1ccc(C(=O)N2CCC(C(=O)NCCC(C)C)CC2)cc1S(=O)(=O)NC(C)C	40146882	WJLTZBZEJZLASG-UHFFFAOYSA-N	453.605	2.396	0	40	JEAB	
Cc1ccccc1N1CCN(c2nccn3c(=O)n(CC(=O)NCc4ccc(Cl)cc4)nc23)CC1	49400139	GZJLRDBMPQSPSA-UHFFFAOYSA-N	491.983	2.496	0	40	JEAB	
O=C(Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21)NCc1ccc2c(c1)OCCCO2	64987103	NEQAVGGVFQXHTR-UHFFFAOYSA-N	477.517	2.161	0	40	JEAB	
CSc1ccc([C@H]2NC(=O)N(CC(=O)NCc3ccc4c(c3)OCO4)C3=C2C(=O)OC3)cc1	71326880	HGBHAVKSNKIMJD-OAQYLSRUSA-N	467.503	2.331	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1	71772446	SQEPQCLBOROKJH-UHFFFAOYSA-N	483.550	2.168	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccccc5C)CC4)c3CO2)cc1	97943573	VVELZEHGLOGGDM-HSZRJFAPSA-N	475.549	2.394	0	40	JEAB	
COC(=O)C1=NN(c2ccccc2OC)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	100909484	FWPHJCTZBHWGFM-NVXWUHKLSA-N	458.268	2.365	0	40	JEAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1	224029888	MDBQFBDCSKRDOO-KRWDZBQOSA-N	499.589	2.316	0	40	JEAB	
O=C(CSCc1ccc(F)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224473102	CLURLNODWOCGGP-UHFFFAOYSA-N	468.572	2.275	0	40	JEAB	
CC[C@@H]1CCCCN1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	225054645	XZDDELAANRIHTE-OAQYLSRUSA-N	481.659	2.420	0	40	JEAB	
CC1(C)O[C@@H](C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)[C@H]2C[C@H]1C[C@H](O)[C@@]2(C)O	257318070	VMJSQZZAIWJWLH-HKRQJBNOSA-N	469.582	2.020	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408672452	ZEKKVINROIHZFD-SNHGZMDHSA-N	456.495	2.156	0	40	JEAB	
COc1ccc(CC(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)cc1C	643566818	XOKUHLOIYIXZCE-XZOQPEGZSA-N	496.604	2.018	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccnc4)CC3)cc21	2746846	MVQBZPWHTMOUKJ-UHFFFAOYSA-N	483.525	2.091	0	40	JEAB	
O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(C2CCCCC2)CC1	2958993	YMIGWVNCQSKKHU-UXHICEINSA-N	462.641	2.457	0	40	JEAB	
O=C1Nc2ccc(-c3ccc(F)cc3F)cc2C(=O)N2CC[C@H](NC(=O)N3CCOCC3)[C@@H]12	8297842	VGYQPAVJGTZPJW-PMACEKPBSA-N	456.449	2.209	0	40	JEAB	biogenic,in-vitro
CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1)C(=O)O	8791456	MIFFWVQBUPYMOW-GOTSBHOMSA-N	463.578	2.487	0	40	JEAB	biogenic
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	9119350	YYJQDTSTBJJHGN-RTBURBONSA-N	450.944	2.394	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)c1ccc(NC(=O)CSc3nnnn3C)cc1)CC2	9495982	GKSANRZFDYQXPB-UHFFFAOYSA-N	468.539	2.157	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnnn2C[C@H]2CCCO2)c1	9608544	OIAUEONKHXNYLA-GOSISDBHSA-N	488.595	2.408	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1	9667987	DBKYRJJKNOKZON-UHFFFAOYSA-N	498.561	2.434	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nnc2N2CCOCC2)cc1	10036043	NRUQEESHXNIMQP-UHFFFAOYSA-N	496.593	2.082	0	40	JEAB	
CN1C(=O)N(C2CCCCC2)[C@H]2O[C@H]([C@@H]3O[C@@H]4[C@@H](O3)N(C3CCCCC3)C(=O)N4C)O[C@@H]21	12416672	MGAMHFAZKYARCL-WMDIELAYSA-N	450.536	2.437	0	40	JEAB	
CCN(C(=O)CN1CCC(Cc2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12531907	FDXXCXGCYMTCIA-UHFFFAOYSA-N	475.593	2.475	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccccc1SCc1nc(C)no1)[C@@H]1CCS(=O)(=O)C1	12875368	WEVWZHJJBLNPHA-DZGCQCFKSA-N	467.569	2.251	0	40	JEAB	
C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12902422	WJSIEMOCZZINCO-MAUKXSAKSA-N	458.422	2.450	0	40	JEAB	
CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c1	12985838	VSYNFEYBCVGWRY-CQSZACIVSA-N	459.524	2.294	0	40	JEAB	
Cc1sc2[nH]c(CN3CCN(c4ccc(S(=O)(=O)N5CCCC5)cn4)CC3)nc(=O)c2c1C	13016495	KMVXZCQGUTUTCI-UHFFFAOYSA-N	488.639	2.103	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)CC1	13145953	NBKDIRZKRUGYJQ-QFBILLFUSA-N	480.583	2.112	0	40	JEAB	
COCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O	14085655	ZPYJSSURNRVPDS-QHCPKHFHSA-N	497.533	2.003	0	40	JEAB	
Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2nc(C)cs2)c1	17135588	GXLXLLJDOQYAPP-UHFFFAOYSA-N	469.552	2.039	0	40	JEAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN4CCC[C@@H]4C3)cc2c1	22796537	RPSAIRVSTJFWPO-VIZSFHNOSA-N	463.586	2.125	0	40	JEAB	
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	23990039	TVPCAXNJUNHCDR-NRFANRHFSA-N	480.590	2.493	0	40	JEAB	
NC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)CC1	26110182	VNBLAOZRFQMVSI-HNNXBMFYSA-N	462.399	2.259	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	27416387	GHSOQFQRLTXUIY-INIZCTEOSA-N	463.531	2.241	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2c2c(C)nn(-c3ccccc3)c2C)cc1NC(C)=O	32738640	KWGCSORKBZYUTN-QHCPKHFHSA-N	497.577	2.318	0	40	JEAB	
Nc1ccc2c(c1)OCCOCCOCCOc1cc(N)ccc1OCCOCCOCCO2	39988347	LXJBWRBSUWGRTH-UHFFFAOYSA-N	478.542	2.146	0	40	JEAB	
CCCc1nn(C)c2c(S)nc(-c3cc(C(=O)CN4CCN(CCO)CC4)ccc3OCC)nc12	44136419	GOXVEZHZFNNJSU-UHFFFAOYSA-N	498.653	2.463	0	40	JEAB	in-vitro
COc1ccc(S(=O)(=O)Nc2cc3ccccc3cc2C(=O)O)cc1[C@@]1(C)NC(=O)NC1=O	48301904	QJCLTTHWEFNTQZ-JOCHJYFZSA-N	469.475	2.402	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	55408553	LSJWRWXYQJDPCN-ZWKOTPCHSA-N	450.944	2.372	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2CSCCS2)NC(=O)N[C@@H]1c1ccc(OC)cc1	78239590	KTFSIYQTJCSVIK-NVXWUHKLSA-N	452.554	2.258	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100872175	YWCKXCYCFNVUGT-YEIWLDHTSA-N	486.571	2.393	0	40	JEAB	
CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)c4cccnc4)CC3)C2=O)cc1	102405621	NYTJAFMMMOVFPT-OAQYLSRUSA-N	464.522	2.128	0	40	JEAB	
CSCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccco1	209085791	OQKADWVFDHCLMN-FXAWDEMLSA-N	479.624	2.235	0	40	JEAB	
CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(S(C)(=O)=O)cc1	222705711	PFHRKQAUSOMPMF-CYBMUJFWSA-N	460.603	2.356	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223519634	AFRCZSMNFWYKBD-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1	224061486	TZQAOPBIDQYUIQ-QGZVFWFLSA-N	499.589	2.316	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224536246	JXHGYQMTWJYWGN-FQEVSTJZSA-N	491.610	2.413	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225042241	XKUZGFHUVDOBBT-LBPRGKRZSA-N	463.537	2.164	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1N1C(=O)CCC1=O	225612443	ZHEHWVWQRQJMMR-UHFFFAOYSA-N	458.536	2.375	0	40	JEAB	
CC(C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)s2)C[C@]12Cc1ccccc1C(=O)N2	248025699	WBVAVLFINDQZPH-FOIQADDNSA-N	468.000	2.272	0	40	JEAB	
CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@H](Cc2cccn3nccc23)C1	257199665	AAJCSJBTNPXMQM-LJQANCHMSA-N	450.539	2.326	0	40	JEAB	
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1	257267938	MJNFWCOPINKTHC-HNNXBMFYSA-N	456.934	2.121	0	40	JEAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1OC	409204002	BAXMWEBGKDLOIW-UHFFFAOYSA-N	450.557	2.376	0	40	JEAB	
CN(Cc1cccc(OCCN2CCCCC2)c1)C[C@@]1(O)CCN(c2cc(N(C)C)ncn2)C1	585272923	NKVNSTRZORUVES-SANMLTNESA-N	468.646	2.481	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccco1)C[C@H]1CCCO1)OCCO3	1373964	VTOCLHHYBINWPT-GOSISDBHSA-N	478.509	2.108	0	40	JEAB	
CC(=O)OC[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8763184	QQTKBTJDLPNOOS-GNADVCDUSA-N	474.462	2.302	0	40	JEAB	biogenic
O=C(CNc1ccccc1C(=O)NC[C@H]1CCCO1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9207524	UYGGIZLJVSNOHO-LJQANCHMSA-N	486.594	2.431	0	40	JEAB	
Nc1c(N(Cc2ccco2)C(=O)c2ccc3c(c2)OCO3)c(=O)[nH]c(=O)n1Cc1ccccc1	9254393	BOUBDNBWWCVFHW-UHFFFAOYSA-N	460.446	2.336	0	40	JEAB	
O=C(CN1CC=C(c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9315161	CZHOUKWGEWXQNL-UHFFFAOYSA-N	497.617	2.470	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)n(C)c1=O	9378081	KGQBEARNCQWNLE-UHFFFAOYSA-N	495.561	2.280	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCC3CCCCC3)c2)C[C@@H](C)O1	9580035	ILOUXAYXTYZCDG-IAGOWNOFSA-N	452.573	2.338	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)CC1	9633841	BDZRFKDDYGMKQM-UHFFFAOYSA-N	479.364	2.197	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cccc(-c4nnnn4C4CC4)c3)C2=O)cc1	9709297	GHMAUKCZRXTDOI-HSZRJFAPSA-N	461.482	2.089	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnnn2-c2c(C)cccc2C)c(N)n(Cc2ccccc2)c1=O	9728814	AQCFZGACKMLEOU-UHFFFAOYSA-N	491.577	2.228	0	40	JEAB	
CN(CCOc1ccc(Br)cc1)C(=O)CSc1nnnn1C[C@H]1CCCO1	12732884	NKDDKMDXDFQXLC-OAHLLOKOSA-N	456.366	2.244	0	40	JEAB	
O=C(CN1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1	12818392	ZWIVXLQHGAEIGW-QFIPXVFZSA-N	488.585	2.198	0	40	JEAB	
CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C(=O)NC2CC2)c1	12908704	AKPRPISHSWZOLQ-GOSISDBHSA-N	472.592	2.378	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)NCCc1ccccc1	13070390	YTMBETVELXEOHY-UHFFFAOYSA-N	455.502	2.371	0	40	JEAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1	13730970	PEBIRPHQIFZMJA-CYBMUJFWSA-N	469.541	2.153	0	40	JEAB	
Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	13731835	NOUSYHXGFJCQMA-INIZCTEOSA-N	498.026	2.472	0	40	JEAB	
CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1	13930218	XSCNSSQEWXWQQF-UHFFFAOYSA-N	487.003	2.128	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)cc3)C2=O)cc1	14111412	QJZQKERHUPJNFH-HSZRJFAPSA-N	488.566	2.131	0	40	JEAB	
O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1	15779811	VLUCZBGAZVMQEO-UHFFFAOYSA-N	457.527	2.198	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	16010250	JBSPXJAOOCZBFC-UJAPCULTSA-N	494.935	2.042	0	40	JEAB	
O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)c1ccc(S(=O)(=O)N2CCCC2)cc1	17155483	CUGNMFZGKYRONU-UHFFFAOYSA-N	497.625	2.421	0	40	JEAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)Cc1ccsc1	19316326	GYAPENJPSQFETA-APPDUMDISA-N	495.406	2.284	0	40	JEAB	
Cc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2ccccc21	20152735	KUHJKZQFYKTYNJ-UHFFFAOYSA-N	460.490	2.410	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2c1	22069555	OGPYKKXGBRXIAZ-GFCCVEGCSA-N	489.583	2.049	0	40	JEAB	
Cc1nccc(-c2cccc(NS(=O)(=O)c3ccc4c(c3)N(CC(=O)O)C(=O)CO4)c2)n1	32592445	USZMVOCEVJOGFE-UHFFFAOYSA-N	454.464	2.063	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)CC1	32616407	QYSMCFKWLAVTCR-LJQANCHMSA-N	481.578	2.071	0	40	JEAB	
Cc1ccc(NC(=O)NC[C@H](O)COCC(C)C)cc1NC(=O)NC[C@H](O)COCC(C)C	32927871	UTTWLJBPSQMVTR-PMACEKPBSA-N	468.595	2.305	0	40	JEAB	
O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1	97136717	YWOXEKYBZAXTQE-FQEVSTJZSA-N	453.449	2.426	0	40	JEAB	
CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(F)c4)CC1)(C3)C2	101468599	GEWWRLRJRCXWTF-FFACFXHASA-N	463.575	2.134	0	40	JEAB	
CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc2c(c1)OCCO2	139112648	UIEAOWAYIHJOKQ-HUUCEWRRSA-N	453.499	2.375	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]54)[C@@H]32)cc1	169702471	YWCKXCYCFNVUGT-LBEPIXGISA-N	486.571	2.393	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccc(CN4CCCC4)c3)c2)CC1	224628691	ANVLGOVLKXXRDN-UHFFFAOYSA-N	456.612	2.149	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(CC(=O)O)C(=O)[C@@H]12	238882026	BUFQNSODZOQQLO-XIKGMATDSA-N	472.544	2.003	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(C)n[nH]3)C2)cc1Cl	260753554	ZQAQKTJGWRCTJM-ZDUSSCGKSA-N	474.008	2.084	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)C2)cc1	260913386	ZYISCGHWSPENDC-KRWDZBQOSA-N	465.597	2.430	0	40	JEAB	
COc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccccc2)cc1OC	408615683	CBWNXQXHLBUCQD-UHFFFAOYSA-N	458.540	2.302	0	40	JEAB	
COC(=O)C(=Cc1cc(Br)c(OCC(=O)O)c(Br)c1)C(=O)OC	409067652	QLEMJBIXASEXLE-UHFFFAOYSA-N	452.051	2.404	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)N1CCCC1	922586	SNTLNSXBVGFHOH-UHFFFAOYSA-N	453.561	2.121	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@@H]1c1cccs1	2070974	DBPUEPZBJMVXAB-LAFOYAEKSA-N	493.566	2.123	0	40	JEAB	
CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)C[S@](=O)C2	4257692	PNQKENDTPBNCAU-GDLZYMKVSA-N	450.586	2.437	0	40	JEAB	
CCOC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)OCc1ccccc1	6002206	NPZZUWMDCKICMF-HXUWFJFHSA-N	469.538	2.098	0	40	JEAB	
COc1ccccc1CNC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@]13C)O2	8764627	GXTNLTSNZKIODT-UQNNCVIOSA-N	462.502	2.412	0	40	JEAB	biogenic
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@H]2COc3ccccc3O2)c1	9373660	HRBLYCXQLIWOSA-JOCHJYFZSA-N	475.567	2.332	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccc(OC)cc2)SCC3)CC1	9415859	YHTYUOZQURUITI-UHFFFAOYSA-N	490.607	2.282	0	40	JEAB	
CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1	9511175	XQOBMQIKSKGEPP-KRWDZBQOSA-N	475.567	2.322	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)ccc1C	9661749	MRCNPUQDRIEFAP-HSZRJFAPSA-N	472.567	2.431	0	40	JEAB	
Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnnn2C)c1C(=O)N1CCOCC1	9833523	YHUSAKUUAUSWAA-UHFFFAOYSA-N	458.569	2.450	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)/C=C\c5ccc6c(c5)OCO6)CC4)ncnc32)c1	10256439	SLLHXLNNRSGJHG-VURMDHGXSA-N	485.504	2.310	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1	10323842	RAQVXBMOFMPHDN-UHFFFAOYSA-N	450.488	2.280	0	40	JEAB	
O=C(Nc1cccc(Br)c1)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	12751728	HQEXTOWHKGBARD-OAHLLOKOSA-N	473.370	2.167	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CCS(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O	12870177	XMGWQGSKXOZJQS-UHFFFAOYSA-N	464.588	2.080	0	40	JEAB	
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	13101612	NJLIXMPKNMUSNS-GASCZTMLSA-N	472.571	2.110	0	40	JEAB	
Cc1ccc([C@@H](CC(=O)O)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	13181089	PWTYOJYQJCYAPG-HXUWFJFHSA-N	488.562	2.499	0	40	JEAB	
O=C(O)c1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1	13317424	MMJZDDDFGQGRSX-UHFFFAOYSA-N	450.538	2.311	0	40	JEAB	
O=S(=O)(c1ccc(Cl)s1)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	14246195	PSOYYYAHPWPTOS-UHFFFAOYSA-N	452.871	2.369	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccc(Cl)cc4C3)CC2)cc1	15604289	VTXPZUPCXUZTRQ-INIZCTEOSA-N	450.944	2.433	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1	15936306	JFPZPXIOAGBDIF-FQEVSTJZSA-N	456.474	2.048	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	19817841	GCAWVFFKNOWVOE-GOTSBHOMSA-N	496.564	2.241	0	40	JEAB	
O=C(CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1)N[C@@H]1CCS(=O)(=O)C1	24840945	OKUPXFYEMDZZJZ-MRXNPFEDSA-N	468.044	2.489	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(OCC)cc4)c(=O)c3s2)C1	33141203	CPYBZTWIHHKPIR-OAHLLOKOSA-N	484.582	2.243	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c1	48333150	LBFVIWDBBVMROS-AWEZNQCLSA-N	478.017	2.444	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)C1	57494362	RWHLWPKJABAILJ-HNNXBMFYSA-N	473.526	2.463	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCC(O)CC2)cc1	57589449	SJBARNSHXXHAJV-QHCPKHFHSA-N	460.538	2.426	0	40	JEAB	
COCCCn1c(S)nc2cc(C(=O)N3CCNC(=O)[C@@H]3c3ccccc3)ccc2c1=O	58152961	GCZZLKIQAPWZDH-IBGZPJMESA-N	452.536	2.035	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5O)[C@H]34)[C@@H]2C1=O	101174913	SDZRUNTYTGHAFW-UAZAYADKSA-N	472.544	2.088	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1	103316458	JAHSNSXYXRBMCV-LEWJYISDSA-N	492.619	2.320	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224993750	OXCLRCLVEKEGMP-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=CC=NN1[C@H]2C(=O)c1ccc(OC)c(OC)c1	252346798	DFOCVBLERFIDIK-KDXIVRHGSA-N	489.484	2.087	0	40	JEAB	
CC(=O)N[C@@]12CN(CC(=O)Nc3ccc4c(c3)OCCO4)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2	257274150	NJTSHEILGFZUCB-QGDZQMKYSA-N	464.566	2.280	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2	260860717	RSQINMIQERTPFV-OAHLLOKOSA-N	495.985	2.388	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	1332953	AHDXBPBYKYQJQC-UHFFFAOYSA-N	459.387	2.453	0	40	JEAB	
CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	2355540	KZYHGSOKIKHECJ-UHFFFAOYSA-N	475.549	2.199	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4ccc(F)cc4)[C@H]3SC2)s1	2803189	NNAZLEQSLPBGME-WMLDXEAASA-N	480.568	2.059	0	40	JEAB	
O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc21	3226195	HLMOLTKAYVLTSL-UHFFFAOYSA-N	450.472	2.255	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c1C	3420585	LVTMRHJMGNAKFT-ZIAGYGMSSA-N	475.523	2.050	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1	8883388	FKFGDOZYHQILDM-OAQYLSRUSA-N	499.589	2.286	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1	9223815	FGGAUZRQODWIPQ-SFHVURJKSA-N	492.642	2.283	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F	9373058	XIXXWEIBETUPHM-HXUWFJFHSA-N	483.468	2.209	0	40	JEAB	
CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9782205	MPDIKURXVTVIHK-UHFFFAOYSA-N	454.552	2.225	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)CC2)cc1	10288335	WOPBJXPJHCVJGD-FQEVSTJZSA-N	493.651	2.299	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1	11082714	RYTOHMWFQSJSSE-UHFFFAOYSA-N	469.567	2.169	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H](NC(C)=O)c3ccc(C)cc3)CC2)cc1OC	11237117	VVTHCGKCEWIGFK-OAQYLSRUSA-N	489.594	2.113	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)cc1Cl	12445477	XNIJWDYYUMBCRW-UHFFFAOYSA-N	499.955	2.330	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C/c3ccccc3)CC1)n2Cc1ccccc1F	12529897	MJBMSBRRVNFTMY-JXMROGBWSA-N	474.540	2.446	0	40	JEAB	
Cc1nnc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)[nH]c1=O	12631235	DJABFHLGFCBFCZ-LBPRGKRZSA-N	471.992	2.421	0	40	JEAB	
NC(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3)c3sc(N4CCOCC4)nc3c2=O)cc1	13037135	VJBSIVPKDIQVNO-UHFFFAOYSA-N	490.545	2.094	0	40	JEAB	
COc1cccc(C(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3OC)NC(C)=O)CC2)c1	13085234	RUSMZJVQKFKIQQ-JOCHJYFZSA-N	453.539	2.172	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)cc1	13117723	RYCNTKJFHKOQAH-UHFFFAOYSA-N	459.553	2.109	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](CCSC)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	14247342	PVQHKSXFKBGMOP-BQFCYCMXSA-N	497.639	2.181	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O	15954743	MJBGIYBYCIREOE-QRWLVFNGSA-N	486.569	2.432	0	40	JEAB	biogenic
CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	17824488	CPNVBIPBOYEKQG-CALCHBBNSA-N	479.624	2.325	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccccc2F)CC1	19973270	WRBIYACKRZZMGD-HSZRJFAPSA-N	493.543	2.220	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)Nc2ccc(N3CCCCC3)cc2)c(=O)c2c1ncn2CCOC	32957971	XXOVCZVMORDZHR-UHFFFAOYSA-N	482.585	2.435	0	40	JEAB	
COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1	32981975	BCRAGLQRCXQDFR-UTKZUKDTSA-N	495.623	2.182	0	40	JEAB	
COc1ccc([C@H](CNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)N2CCOCC2)cc1	40161436	DHLCXHKTRPPNBK-NRFANRHFSA-N	478.640	2.305	0	40	JEAB	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	40498199	WVSVAJGDZIWYBX-QUUZOKTCSA-N	460.523	2.406	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccccc2)CC1	57286258	XNKYQVYRQVJHFQ-LJQANCHMSA-N	463.625	2.262	0	40	JEAB	
COc1ccc(NC(=O)C[C@H](CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)O)cc1	71283306	LZXSNVSWCTZTHG-GOSISDBHSA-N	455.511	2.271	0	40	JEAB	
Cc1cccc(C)c1-n1nnnc1[C@H](c1ccccc1)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	101385738	GDNWOYJJJWTRJJ-VCLMNVTHSA-N	457.490	2.235	0	40	JEAB	
O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN([C@H](c4ccccc4)c4nnnn4-c4ccc(Cl)cc4)C(=O)[C@H]13)O2	102791328	LFQWWRZEORDGBZ-BYXWFHEMSA-N	463.881	2.272	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1	103155635	ZJAZNLKEDYBZKW-VGOFRKELSA-N	489.569	2.288	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222469517	RBLSYYUIFJYGFC-KRWDZBQOSA-N	459.568	2.127	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1	223369796	OURPBOYBAWOOEF-UHFFFAOYSA-N	478.508	2.395	0	40	JEAB	
CCc1nc(C)c(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)[nH]1	257307896	TUOFVQNJTYNMGO-VWLOTQADSA-N	473.593	2.234	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2	260863259	YMSQNMXBOCCXKP-OAHLLOKOSA-N	495.985	2.388	0	40	JEAB	
Cc1ccc(CN2C[C@H]3[C@H]4CN(C(=O)NCCc5ccccc5)C[C@@H](O4)[C@H]3S2(=O)=O)cc1	306127848	GJAJMIGJJCLJEY-AFXVXQJMSA-N	455.580	2.161	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1	408562003	WUHQKODMZVFMHO-SFHVURJKSA-N	462.568	2.472	0	40	JEAB	
COC(=O)c1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)c1	408597072	ZWUFEGWREIZRBB-UHFFFAOYSA-N	483.550	2.314	0	40	JEAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)NCc1ccccc1	408615612	RGGDKTRUVUBRNJ-KNQAVFIVSA-N	451.523	2.030	0	40	JEAB	
CCN1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1	409258778	VXPRFOQGMYSMHU-UHFFFAOYSA-N	451.976	2.361	0	40	JEAB	
O=C(OC[C@@H]1COc2ccccc2O1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	1067193	BWXIMNLJDPMCGX-HNNXBMFYSA-N	498.351	2.467	0	40	JEAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc(C)cc1	1772184	ANCABTOIKGDYCG-STIKNRRDSA-N	490.581	2.167	0	40	JEAB	
CC(C)(C)C(=O)/C=c1\s/c(=C\c2c(F)cccc2F)c(=O)n1CC(=O)NCc1ccco1	3301654	SYTQYSGQOPTYNH-OFEFNGSWSA-N	460.502	2.322	0	40	JEAB	
COCCOC(=O)C1=C(C)OC(N)=C(C(=O)OCc2ccccc2)[C@@]12C(=O)Nc1ccccc12	3663052	CTKXAOFLMFQPAB-VWLOTQADSA-N	464.474	2.284	0	40	JEAB	
O=C(CSc1nnnn1Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	8876903	IRJDGFBMVBCGPT-UHFFFAOYSA-N	458.569	2.237	0	40	JEAB	
COC(=O)c1sc(S(=O)(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)c(C(=O)OC)c1C	9467712	GWBJQTLZRPSAQV-ZDUSSCGKSA-N	455.510	2.432	0	40	JEAB	
COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1	11715706	CJUCJDIZPSCJTB-SFHVURJKSA-N	498.598	2.121	0	40	JEAB	
O=C(NCCc1nnc2ccccn12)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl	11915389	GDWWDZUQUBBLNK-UHFFFAOYSA-N	454.339	2.449	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)C1=O	12945327	QSUQFLGMAQDGCE-DEOSSOPVSA-N	458.430	2.188	0	40	JEAB	
O=C(CSc1nnc(-c2ccccc2)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12947697	CDXRYVQUSYJDEA-UHFFFAOYSA-N	460.537	2.488	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1	13567047	DQQIBQBPFRJDBR-UHFFFAOYSA-N	488.562	2.455	0	40	JEAB	
CCCN(CC1CC1)C(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl	14167682	ATJNLRBOIPCLAR-FYCOFBDGSA-N	457.980	2.410	0	40	JEAB	
COc1ccc(CN(C)C(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c(OC)c1OC	15584111	KBQOBARGXJWVBN-UHFFFAOYSA-N	455.511	2.228	0	40	JEAB	
O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	20530063	GJWFBTDTSVXTAC-UHFFFAOYSA-N	466.928	2.343	0	40	JEAB	
C[C@@H]1CCc2nc(NC(=O)[C@@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)sc2C1	21598890	QQCOLSAZVJGKEY-MLGOLLRUSA-N	461.565	2.306	0	40	JEAB	
C[C@@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23469162	BSZJRACFZZHNPJ-AWEZNQCLSA-N	478.471	2.094	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc4c(cc3C(C)=O)OCO4)C2=O)cc1OC	23472925	JIRQKZOBDVTFKA-QHCPKHFHSA-N	469.450	2.041	0	40	JEAB	
CCn1c(COC(=O)c2c(C)cc(=O)oc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	32850497	LEWRRXFZPCDMAS-UHFFFAOYSA-N	475.523	2.004	0	40	JEAB	
C[C@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(C(=O)c2cccs2)CC1	35436266	GKMQUVATIUSPLN-GFCCVEGCSA-N	454.474	2.067	0	40	JEAB	
Cc1ccc(-c2ccc(=O)n(CCC(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)n2)cc1	41252846	MRJLMMNMSPAZSJ-UHFFFAOYSA-N	458.518	2.049	0	40	JEAB	
CCn1c(CCC(=O)N[C@](C)(C(=O)OC)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21	65567516	NEKQGFAHWPQGEK-DEOSSOPVSA-N	486.594	2.444	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N[C@@H](C)c4ccc(OC)cc4)c(=O)c3s2)C1	67239670	ZWPZHAWSQVUQKA-DOTOQJQBSA-N	498.609	2.092	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222983434	FSORYOVKYNRSMS-HXUWFJFHSA-N	491.610	2.332	0	40	JEAB	
COc1cccc(OCCNC(=O)CCCN(c2ccc(OC)cc2OC)S(C)(=O)=O)c1	224710846	DXKWOZDMCHOSHU-UHFFFAOYSA-N	466.556	2.454	0	40	JEAB	
COc1cccc(CCCNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	225663912	QGRJSAVOTAOIOY-UHFFFAOYSA-N	476.595	2.406	0	40	JEAB	
CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CC[P@](=O)(O)C[C@H]2[C@H]1OC(=O)CCC	675082158	GLCVMZZLVZALGA-QTMYYENXSA-N	465.447	2.465	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1	3360982	RLFQCALYQKVLDH-UHFFFAOYSA-N	457.508	2.481	0	40	JEAB	
CCN(CC)C(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1	8430488	JXYGVEWHCAVSSX-UHFFFAOYSA-N	450.557	2.472	0	40	JEAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N1CC(=O)Nc2ccccc21	8985280	RCPMXEUMDGNBTL-HNNXBMFYSA-N	489.525	2.143	0	40	JEAB	
COc1ccc(Br)cc1/C=C/C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1	9120111	KPMSAAOCMMYUTJ-RUDMXATFSA-N	497.367	2.020	0	40	JEAB	
Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3CC(=O)c2ccccc2)n(C)c1=O	9291746	LGNFGBIFKHJKBI-UHFFFAOYSA-N	462.897	2.194	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1S(=O)(=O)N1CCOCC1	9443150	VLMTVDVNMZATMQ-KRWDZBQOSA-N	465.355	2.082	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2cnc3c(nnn3-c3ccc(Cl)cc3)c2=O)cc1OC	9517784	PNQUDZLZWPGIPK-UHFFFAOYSA-N	468.901	2.007	0	40	JEAB	
CN(C)CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccc(Cl)cc12	9531782	WNQOKDSCPSOGLZ-UHFFFAOYSA-N	455.946	2.410	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(=O)n(C)c1=O	9883986	YNHLQPBRTJTCCI-UHFFFAOYSA-N	452.511	2.185	0	40	JEAB	
COC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)CC1	10541894	GUWXCLJEQJECTK-UHFFFAOYSA-N	476.551	2.311	0	40	JEAB	
C[C@H](C(=O)NCc1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F	12472628	HKYXIUVWEAZGBI-LLVKDONJSA-N	459.478	2.454	0	40	JEAB	
CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	12595093	UIMXPCWCZCNBKD-NRFANRHFSA-N	451.523	2.382	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccccc1	13143590	RYISJIZOLZLLOD-JJEHFPDLSA-N	478.526	2.262	0	40	JEAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13503078	IQNCKRUHUUESRM-CTNGQTDRSA-N	483.606	2.339	0	40	JEAB	
CC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1	13503153	XUCHVTDQNJYLDK-PZJWPPBQSA-N	495.548	2.350	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ncn(-c2ccccc2)n1	14805412	IBPRPGXAIQBXKR-UHFFFAOYSA-N	473.580	2.327	0	40	JEAB	
COCc1cnc2c(c1SCC(=O)Nc1ccc(Br)cc1)c(=O)n(C)c(=O)n2C	15883820	KFQVZMHHINXHEV-UHFFFAOYSA-N	479.356	2.272	0	40	JEAB	
CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O	18043260	ROLOZQBTEXYBOG-GJZGRUSLSA-N	468.462	2.433	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCn1c(=O)oc2cc(Cl)ccc21	19201372	ZKGJVDAMJCASOW-UHFFFAOYSA-N	495.941	2.306	0	40	JEAB	
CCN(C(=O)COC(=O)CCC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21990888	PUEBKBOTIMXDNW-UHFFFAOYSA-N	492.532	2.035	0	40	JEAB	
O=C(CN1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1)Nc1ccccc1Cl	22783299	JVVAOHIVVSQUSW-UHFFFAOYSA-N	471.989	2.371	0	40	JEAB	
COc1ccc(C)cc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1	22829547	OPUMDQQQIRTWAQ-UHFFFAOYSA-N	488.654	2.261	0	40	JEAB	
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)c1OC	22960462	MIQOVFPELVSKCX-BQYQJAHWSA-N	476.507	2.075	0	40	JEAB	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1c(C)cccc1C(=O)N1CCC(O)CC1	32926270	DLJDVQIDYAIWOC-UHFFFAOYSA-N	450.513	2.389	0	40	JEAB	
CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NS(=O)(=O)c4cccs4)ccc(=O)n2C3)CC1	35415768	CLZIFXWOLUMGJZ-DLBZAZTESA-N	476.624	2.141	0	40	JEAB	biogenic,in-vitro
Cn1cc(NC(=O)c2cnn(C)c2C(=O)Nc2cn(C)nc2C(F)(F)F)c(C(F)(F)F)n1	36617924	ZNXXFDYRAHWZNX-UHFFFAOYSA-N	464.330	2.429	0	40	JEAB	
Cc1nc2ccccc2c(=O)n1CCC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1	40145907	RUXVAQZMPVQBHE-UHFFFAOYSA-N	457.534	2.490	0	40	JEAB	
CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)Cc1n[nH]c(=O)c2ccccc12	57730841	BBUBLCVLXXREHP-QGZVFWFLSA-N	459.506	2.293	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC(=O)OC(C)C)C2=O)o1	107604113	WLBWWUIUFHXRAJ-YBEGLDIGSA-N	472.450	2.498	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224539947	XVRBGYRDOIJWPM-JOCHJYFZSA-N	490.626	2.252	0	40	JEAB	
Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225506613	VMUWOHXKVCBSCF-SFHVURJKSA-N	489.594	2.432	0	40	JEAB	
CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc1	408589225	DZYNHSJUIDORPS-MRXNPFEDSA-N	462.524	2.290	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408672764	ZWWZJXXKFDEPOY-LBBLDFNBSA-N	456.495	2.155	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccccc2)(C(F)(F)F)C(=O)N3)cc1C	1859533	GQAZQRRHFHLMQU-NRFANRHFSA-N	458.396	2.282	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)cc1	2551569	FZMHLJSADLKIBN-DHDCSXOGSA-N	494.938	2.144	0	40	JEAB	
CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@@H]1CCCO1	6198456	YPDCZDKNTHRHIY-SFHVURJKSA-N	460.600	2.107	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1	8861652	PODHHVHFNSIPQC-UHFFFAOYSA-N	488.562	2.352	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc2nc(N3CCOCC3)sc2c1	8895375	XQTPSLLMSJHLRQ-UHFFFAOYSA-N	471.564	2.200	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(O)cc4)CC3)cc2)C[C@@H](C)O1	9223224	UFOMYWJYDQGCSO-QZTJIDSGSA-N	459.568	2.153	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)NC[C@H]1COc2ccccc2O1	9337549	SGBMTFRZDWUXFL-IBGZPJMESA-N	481.578	2.211	0	40	JEAB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc12	9491124	KXRFQXQGTCONCZ-HNNXBMFYSA-N	465.528	2.337	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)cc2)CC3)cc1	9708491	PRJJAZLAUKQVGI-UHFFFAOYSA-N	470.544	2.036	0	40	JEAB	
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1	9783464	OCKWMJZEBBVEJC-UHFFFAOYSA-N	456.503	2.396	0	40	JEAB	
O=C(OCCCNC1=NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1	9949071	ZPWRIFCKSDUVBC-UHFFFAOYSA-N	491.591	2.147	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1	10677255	UXOFBKVSCWUEEX-INIZCTEOSA-N	455.540	2.156	0	40	JEAB	
CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc21	10750286	ZPNCRXHYKBMSMK-UHFFFAOYSA-N	496.511	2.375	0	40	JEAB	
CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C1=O	12565478	LHLIXISVGQRTDL-UHFFFAOYSA-N	457.870	2.383	0	40	JEAB	
CC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1	12919710	HLZQPLTVTABCQO-UHFFFAOYSA-N	461.506	2.233	0	40	JEAB	
O=C(CN(Cc1ccco1)C(=O)CN1C(=O)COc2ccccc21)NCc1ccc(F)cc1	13086379	IGBJFWMKSCPPDZ-UHFFFAOYSA-N	451.454	2.489	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H]3COc4ccccc4O3)c2)CC1	14020645	NTJOMKVLFKRMOY-MRXNPFEDSA-N	479.986	2.236	0	40	JEAB	
CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	14168234	AIUOPDALSMQYMX-NRFANRHFSA-N	463.563	2.364	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O	14245397	WCGUTRCDAXJCJW-HOSQHVHZSA-N	479.647	2.386	0	40	JEAB	
Cn1cnc2c1c(=O)n(CC(=O)Oc1ccc(-c3ccc(Br)cc3)cc1)c(=O)n2C	15598503	DUGOZMLVIFNUGW-UHFFFAOYSA-N	469.295	2.469	0	40	JEAB	
CCN1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	19940406	ZDNUXTGBKNRZRH-HSZRJFAPSA-N	459.554	2.298	0	40	JEAB	
C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)CC1	22765235	MUEVMKMBJUCDGP-KRWDZBQOSA-N	468.583	2.411	0	40	JEAB	
O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	23718574	ZFWDMNKGOAYCQI-SFHVURJKSA-N	455.646	2.300	0	40	JEAB	
CCOC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1	24842058	BMXBSUGIQTWYLV-UHFFFAOYSA-N	479.580	2.072	0	40	JEAB	
O=C(NCCC(=O)N1CCCC1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1	25254199	SVIOGUGONFSYOA-KRWDZBQOSA-N	472.405	2.121	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2nc(-c3cccs3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)CC1	32616537	WBYUTKRVLGUZSJ-INIZCTEOSA-N	487.607	2.132	0	40	JEAB	
O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)N1CCN(CC(=O)N2CCCC2)CC1	35336435	GEJDHDOTLIKMNI-UHFFFAOYSA-N	472.590	2.278	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccc(F)cc1	89787772	QWSYYHOWPOAAQC-UHFFFAOYSA-N	467.950	2.409	0	40	JEAB	
COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccs2)[C@H]31	107440577	GJLOWAWALOHASH-DWMAFKKASA-N	462.574	2.144	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCC1(c2ccccc2)CCOCC1	224891353	OQQDOMQQSUFBCC-UHFFFAOYSA-N	471.623	2.409	0	40	JEAB	
CCCCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1	225696808	QBJHJVWJZSYAJB-UHFFFAOYSA-N	463.556	2.493	0	40	JEAB	
CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)CCCNc2nc(C)cc(C)n2)[C@H]1c1ccccc1	257234994	GVYBYGXIYIVRSG-FUDKSRODSA-N	466.586	2.221	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	260826491	BSUTUTMTGHQLIF-CQSZACIVSA-N	450.513	2.118	0	40	JEAB	
Cc1c(CCC(=O)NCCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(=O)oc2c(C)c(O)ccc12	524729383	QYCHOHMJEFEQKQ-RBUKOAKNSA-N	477.561	2.445	0	40	JEAB	
Cc1cc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1N1CCNC1=O	590508010	JSAKHFWRQJWFFY-UHFFFAOYSA-N	455.946	2.257	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3ccnc(O)c3)CCOc3ccccc3C(=O)N(CC1)CC2	643574117	COISHBVXCDKHCC-UHFFFAOYSA-N	480.565	2.461	0	40	JEAB	
O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	1425942	ZRWPMRZCQSALKV-UHFFFAOYSA-N	465.959	2.450	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1	5493755	SSIRHNKZCGPBCU-OAQYLSRUSA-N	473.551	2.003	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)cc1	6161884	VJGQGNNSCZWGAN-SFHVURJKSA-N	494.577	2.448	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)nnc1C1CC1	8937831	KGIHPQGJVFSGDJ-UHFFFAOYSA-N	477.612	2.003	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)c(F)c1	9208769	DIEIPONZSHUNOK-NRFANRHFSA-N	484.553	2.290	0	40	JEAB	
Cn1ccnc1SCCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1	9415215	ZYPHGZIKGRSQIX-QGZVFWFLSA-N	486.623	2.365	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)c1	9589532	HXAHRGRBYUKFIH-UHFFFAOYSA-N	461.423	2.081	0	40	JEAB	
COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)ccc2c1=O	9673532	DRYIVNNFTUHHHK-UHFFFAOYSA-N	456.930	2.260	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)n(C)c1=O	9789963	QXQPGSFMNOIYSH-INIZCTEOSA-N	465.897	2.254	0	40	JEAB	
COCCn1c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1C	9813701	SSWMOWKWECTEKA-UHFFFAOYSA-N	492.472	2.354	0	40	JEAB	
CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccccc21	10708437	KRHVIXDPQCHOOR-UHFFFAOYSA-N	462.959	2.009	0	40	JEAB	
COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)o2)cc(OC)c1OC	11726708	ISTURRKZDMQHAG-UHFFFAOYSA-N	465.513	2.213	0	40	JEAB	
COc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c2=O)cc1	12236894	GLVMCRDDYMMSJN-UHFFFAOYSA-N	482.518	2.178	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCC3)c2)c1	12521915	JKBLPZWIGMAUDM-UHFFFAOYSA-N	480.612	2.162	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](c3cccs3)N3CCOCC3)CC2)c(C)c1	12783529	AFUIAISOGSLUCL-HXUWFJFHSA-N	492.667	2.454	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)N2CCOCC2)cc1	12795829	KKMLNGDGQKSZHT-XZOQPEGZSA-N	491.585	2.177	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)CCCN1C(=O)c2ccccc2C1=O	12888794	FNRXVDIFIROTOI-INIZCTEOSA-N	462.506	2.285	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN(C)Cc2nc(=O)c3ccccc3[nH]2)c1	13063348	MGJULPKIVCPXDV-UHFFFAOYSA-N	471.583	2.333	0	40	JEAB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1	13073975	QIJVYTCHONFZEL-OAHLLOKOSA-N	469.592	2.068	0	40	JEAB	
COCCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1	13509321	VMUMIYKRTILMNB-DEOSSOPVSA-N	474.521	2.372	0	40	JEAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	13987164	IHZDJVLVYSAUNV-UHFFFAOYSA-N	459.524	2.349	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(OC)c3)C2=O)cc1	14094421	RKKMRMAWLKOYJJ-HSZRJFAPSA-N	488.566	2.131	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)cc1	14199064	UBTGKYFUGYKXLS-DEOSSOPVSA-N	480.546	2.496	0	40	JEAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)c(OC)c1	20488535	CUJKZJIVEIOJNS-CQSZACIVSA-N	452.529	2.364	0	40	JEAB	
CC(C)(CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCOCC1	23866501	PDNXEARIMZZLPH-UHFFFAOYSA-N	457.596	2.274	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	23907969	XBZDNVMICXAZCK-UHFFFAOYSA-N	452.540	2.136	0	40	JEAB	
CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)CC1	38756465	QCGXGMNRBJPFOX-UHFFFAOYSA-N	491.485	2.289	0	40	JEAB	
CCOC(=O)c1c(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)sc2c1CCCS2	39978472	UTOJHBHXGVUWHM-UHFFFAOYSA-N	453.567	2.399	0	40	JEAB	
CCCN(CCc1ccccn1)C(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C	48355933	UPVJFJYZKUSTNK-UHFFFAOYSA-N	499.637	2.403	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224119461	KJMLEOZWLXTAJO-FQEVSTJZSA-N	489.594	2.167	0	40	JEAB	
CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)CN1CCCCS1(=O)=O)[C@H]2Cc1ccccc1	257293980	QRYIZAAQPDUANR-WHGMEAMLSA-N	473.639	2.414	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1OC	260734182	GPPRYYUBPGXXGT-INIZCTEOSA-N	478.567	2.438	0	40	JEAB	
O=C(Nc1cccnc1)N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O	514289695	YJWKEVPSTPYLBE-SLFFLAALSA-N	465.476	2.172	0	40	JEAB	biogenic,in-vitro
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccc(F)cc4)[C@@H]3SC2)s1	2803190	NNAZLEQSLPBGME-PBHICJAKSA-N	480.568	2.059	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)NCCc1ccccc1	3339688	GTMLYFPKHQIQFO-UHFFFAOYSA-N	468.531	2.386	0	40	JEAB	
CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=N[C@]12c1ccccc1	4338030	DKVFGXRFHOVIDM-BZPOPHIVSA-N	471.542	2.212	0	40	JEAB	
CCCc1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	5809327	BRLYMULUBJNKER-NQQQLTFYSA-N	466.483	2.101	0	40	JEAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(OC)c(OC)c1)N1N=CC=C[C@H]21	8742518	DFOCVBLERFIDIK-CIQXWFTPSA-N	489.484	2.087	0	40	JEAB	
C[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)N[C@H](C)c1ccccc1	8789302	HDDCGSDJDVGCKH-MSYCTHLASA-N	450.583	2.177	0	40	JEAB	biogenic
CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	8937829	OUHXFWAPZXJJRO-DEOSSOPVSA-N	470.501	2.341	0	40	JEAB	
CCN(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)[C@@H]1CCS(=O)(=O)C1	9256969	KXBLLQDCTUWNTI-QGZVFWFLSA-N	463.531	2.083	0	40	JEAB	
NC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCCC2	9606111	FFJJMCIFQOUEQO-UHFFFAOYSA-N	463.581	2.389	0	40	JEAB	
CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	9662979	BKIPYGVEHMGYLJ-UHFFFAOYSA-N	475.567	2.349	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)ccc1C	9672311	MOEKGQZQSTWCMU-QHCPKHFHSA-N	486.550	2.463	0	40	JEAB	
COc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1	9744904	JQGWEAYLJDSIRH-FQEVSTJZSA-N	473.595	2.370	0	40	JEAB	
COc1cc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)ccc1OCC(=O)N1CCOCC1	10220093	VVTQRYFXBRFWAH-IBGZPJMESA-N	457.527	2.093	0	40	JEAB	
Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C	10386266	UNWOEGOLGFYQRQ-UHFFFAOYSA-N	464.957	2.462	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1	12774931	DODGKZSFYYQJMG-HNNXBMFYSA-N	498.561	2.213	0	40	JEAB	
COc1ccccc1CNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2ccccc2c1	12854080	YAMBLOBBZXDKTI-HXUWFJFHSA-N	455.536	2.077	0	40	JEAB	
COC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(F)c(Br)c1	12913921	MLAMAKWKWHFDQN-NHYWBVRUSA-N	461.309	2.289	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1	13115586	JCFRCUOZIRKZNH-INIZCTEOSA-N	461.540	2.450	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3OC)CC2)cc1	13129499	RKOMDDRCRMSWEM-JLHYYAGUSA-N	458.536	2.418	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	16022204	OFYXTSIHTCXXLE-FDGPYGQJSA-N	453.926	2.340	0	40	JEAB	
COc1cccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)c1OC	16838906	VKPZAXZIURJBJW-UHFFFAOYSA-N	459.510	2.499	0	40	JEAB	
COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)c(OC)c1	16845491	SNKQGGGNXJNCKQ-UHFFFAOYSA-N	463.429	2.291	0	40	JEAB	
COc1cn(CC(=O)Nc2ccccc2F)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	16974548	CBSIAEZFPSVYMT-UHFFFAOYSA-N	468.485	2.186	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1	17170021	RGTLTKIYDQFNEC-KRWDZBQOSA-N	478.573	2.486	0	40	JEAB	
O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21	21760524	QXXFIIIHZPYISN-UHFFFAOYSA-N	471.366	2.314	0	40	JEAB	
O=C1/C(=C\c2ccc3c(c2)OCO3)N=C(S)N1CN1CCN(Cc2ccc3c(c2)OCO3)CC1	22902554	DRGOZTBSCCOJJH-GIJQJNRQSA-N	480.546	2.388	0	40	JEAB	
O=C(CN1CCN(CC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)CC1)NC1CC1	23254092	DCABEQZLFLVGRK-UHFFFAOYSA-N	467.639	2.451	0	40	JEAB	
O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1	23866564	XROZVELTFSCWHN-IBGZPJMESA-N	482.528	2.443	0	40	JEAB	
CSCC[C@@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12	25106797	YCSGZMBRTNDCDG-CQSZACIVSA-N	496.431	2.280	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C)nc4c3cnn4C(C)C)CC2)cc1	25954418	HKGWZRIWFUWNFN-UHFFFAOYSA-N	457.556	2.476	0	40	JEAB	
CCCCn1c(COC(=O)[C@@H]2CCCN(C(C)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	32850454	CTSNSHPRKKPNNT-LJQANCHMSA-N	481.553	2.036	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N3)C1	35105630	GSHSESHSEQHMTA-WFASDCNBSA-N	473.917	2.267	0	40	JEAB	
CC(C)CCNC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)CC1	40146886	BYRQOGSQBRSXGX-OALUTQOASA-N	479.643	2.499	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	67689571	PITOGEKNUMGKQB-QHCPKHFHSA-N	484.528	2.446	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CCCC3)C(=O)[C@H]24)no1	100431551	TZHDDIARQGFJSU-BYIDQZDESA-N	468.554	2.464	0	40	JEAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]23)cc1	169683307	PBKBQPGPUJJZBR-GBRHIFDWSA-N	485.587	2.060	0	40	JEAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N([C@H](C)C(=O)O)C(=O)[C@H]23)cc1	217621866	SVYMQMPCUJNMDW-FIGDMKOZSA-N	486.571	2.391	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222425583	KSMVXNALIUCPEE-OAHLLOKOSA-N	453.511	2.203	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225194380	ANLNCEKYJXXTNC-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
CN(c1cccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1)S(C)(=O)=O	225377729	NUYVWGZDFCJETM-UHFFFAOYSA-N	497.595	2.039	0	40	JEAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1	409265338	HQRCCKDULVHDJY-UHFFFAOYSA-N	451.570	2.184	0	40	JEAB	
O=C1CN(CCCOc2ccc(CN3CCC[C@@](O)(COc4ccccc4)C3)cc2)C(=O)N1	585274331	VWNMMZQCQMUBGL-VWLOTQADSA-N	453.539	2.413	0	40	JEAB	
Cn1cnc(S(=O)(=O)N2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)c1	618257493	XRLLHOZBCWCCTG-UHFFFAOYSA-N	457.522	2.414	0	40	JEAB	
C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)c1cc(-c3ccc(F)cc3)nn1C)CC2	643564154	PFDKPOLSJCDYSM-SFHVURJKSA-N	499.587	2.270	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	930468	YXHYKWSNLIMDFK-UHFFFAOYSA-N	492.561	2.171	0	40	JEAB	
OCCN(CCO)C[C@@H](O)COc1c(Br)cc(Br)cc1Br	2700712	ZMTLDPBCFYDTSW-SNVBAGLBSA-N	492.002	2.000	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1	4092399	XFCCITLYTFAMGK-OFVILXPXSA-N	498.580	2.320	0	40	JEAB	
CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6075081	SOAQZAIRUYEKSQ-SFHVURJKSA-N	499.549	2.491	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1	6550989	REYFWBKCYFIDKI-IBGZPJMESA-N	485.566	2.493	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(-c3ccccn3)nn2)CC1	8254098	ODYKSEUOJQNSRX-VSKRKVRLSA-N	487.608	2.408	0	40	JEAB	biogenic,in-vitro
O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)Nc1ccc(Br)cc1	8849048	CJJYOMLEJJTTLP-UHFFFAOYSA-N	460.263	2.097	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	9666537	RDXBVSSMUBMTRI-UHFFFAOYSA-N	481.596	2.372	0	40	JEAB	
CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1	9951266	UFCIBYCKMZSNKQ-UHFFFAOYSA-N	476.566	2.458	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NC3CCCC3)CC2)c1	10263279	QNYQHBFNOUPDLY-MRXNPFEDSA-N	450.557	2.280	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCc1cccnc1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl	10386375	SNZIECLDAYHFIG-CQSZACIVSA-N	491.335	2.177	0	40	JEAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1	12324106	DVLBDVWQPNSZKD-CYBMUJFWSA-N	451.551	2.014	0	40	JEAB	
Cc1ccc2nc3c(cc(C(=O)NCCCN4CCOCC4)n3Cc3ccccc3)c(=O)n2c1	12421541	LDJVEMCFHYUEJA-UHFFFAOYSA-N	459.550	2.458	0	40	JEAB	
COc1ccc(NC(=O)c2ccccc2NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)cc1	12976542	PVLWLHAGBZDHRG-UHFFFAOYSA-N	452.492	2.384	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC	13011022	JDOWBMJJQSXHRF-UHFFFAOYSA-N	466.990	2.114	0	40	JEAB	
Cc1cccc(-n2ncc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C)c1	13013121	MTQZMLKLDGTESU-UHFFFAOYSA-N	454.552	2.440	0	40	JEAB	
COCCOC(=O)c1sc2nc(CN(C)CC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2c1C	13069890	QFSMLEUENHUTGJ-UHFFFAOYSA-N	462.503	2.306	0	40	JEAB	
COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	13117808	OLPBCDASOXRGSH-UHFFFAOYSA-N	461.478	2.474	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc1OC	16959854	POMZDOYILUEHQT-UHFFFAOYSA-N	492.507	2.122	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(OC)cc1OC	19817928	CZGHARDJSDWURK-VXKWHMMOSA-N	484.528	2.371	0	40	JEAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)N/C(C)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	20329477	KAWHHUITHCFZOW-PLDFPGSMSA-N	476.489	2.407	0	40	JEAB	
CCOC(=O)c1ccc(-n2c(=O)[nH]c(O)c([C@H]3NCCc4c3[nH]c3ccc(OC)cc43)c2=O)cc1	20756343	CSJPZXNBOSNJRE-OAQYLSRUSA-N	476.489	2.133	0	40	JEAB	biogenic
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)c(=O)[nH]c1=O	23074541	CRJYKDGTYVQUDY-HNNXBMFYSA-N	459.522	2.100	0	40	JEAB	
COC(=O)c1sc(NC(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)c(C(=O)OC)c1C	23935095	GFLWPSNRKMUQSB-NRFANRHFSA-N	495.460	2.314	0	40	JEAB	
C[C@H](OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)Nc1ccc(N2CCCCC2)cc1	24975477	PDNVXYGWBXOSFU-INIZCTEOSA-N	458.540	2.045	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	26952738	LLQZCKXIKOQIFF-UHFFFAOYSA-N	481.500	2.268	0	40	JEAB	
O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1c[nH]c2ccc(F)cc12	36594824	NDCSFARYHAXGRB-GOSISDBHSA-N	452.442	2.410	0	40	JEAB	
CCC(C)(C)NS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)nc1	40149433	PQWATYGWXOUONH-UHFFFAOYSA-N	482.628	2.068	0	40	JEAB	
CCOc1ccc(N2C[C@@H](NC(=O)NCCN3CCN(c4ccccc4)CC3)CC2=O)cc1	56925362	GAJYDEPOEDJVTR-FQEVSTJZSA-N	451.571	2.312	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O	96585701	CIIPWEKSQZTYME-KOFSXRQESA-N	490.541	2.233	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1	222657877	UTEOSJQHFYQFBY-UHFFFAOYSA-N	483.612	2.197	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222794549	IRVGVJVNDQFTJM-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222912433	AJVDAGYPKZMWLR-INIZCTEOSA-N	451.976	2.166	0	40	JEAB	
CS(=O)(=O)N[C@@H](CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)c1ccc(F)cc1	225943318	IRFSCEYTJQELFP-KRWDZBQOSA-N	463.560	2.500	0	40	JEAB	
O=C1CO[C@]2(CCCN(Cc3ccnc(N4CCOCC4)n3)CC2)CN1Cc1ccc(F)cc1	257249040	JGKSPICDRVLPRV-VWLOTQADSA-N	469.561	2.236	0	40	JEAB	
CNC(=O)c1cccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccc(F)cc3)CCN2C)c1	257274766	NMNONUKTQONJMO-NRFANRHFSA-N	454.546	2.138	0	40	JEAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1	408617650	CXXIQIMYAWITPR-UHFFFAOYSA-N	480.030	2.412	0	40	JEAB	
CCOc1ccc(N(CC(=O)N[C@H](C)COC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408623232	DWRGXJPEKVPUIU-MRXNPFEDSA-N	466.556	2.449	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1	408625643	TWSAEMAYGAVSDW-QGZVFWFLSA-N	491.566	2.017	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)NC[C@H]1CCCO1)C2=O	408683672	NEKUDCIFSIWZOP-ZWKOTPCHSA-N	477.517	2.305	0	40	JEAB	
COc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1I	408917446	UOZJVNBFKFWTID-XBXARRHUSA-N	470.004	2.085	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1	409391709	OGIHGMPFZFSQJZ-SFHVURJKSA-N	452.573	2.206	0	40	JEAB	
CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@]1(O)CCCN(c2ncccn2)C1	585271092	QRXRFIDTWHMBKO-RUZDIDTESA-N	453.587	2.331	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4ccccc4C)C3)CC2)c1	585285121	COXGCBDRBLJPCQ-AREMUKBSSA-N	456.583	2.477	0	40	JEAB	
Cc1cccc([C@H](CC(=O)N2CCN([C@H](C)C(=O)Nc3cccc(F)c3)CC2)NC(N)=O)c1	614024329	OUGRKSHTHNPWEN-UTKZUKDTSA-N	455.534	2.405	0	40	JEAB	
COc1ccc(CN(C)[C@H]2[C@H](NC(=O)Cn3ccnc3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1	1848357642	KZBZEWNRNLRZCO-SDZTWWDVSA-N	468.529	2.228	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	631568	CHIGNBXRBAADKQ-FNGUVFISSA-N	450.516	2.425	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1	8824899	JRKUGZFOPRGBPA-UHFFFAOYSA-N	486.550	2.068	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCCc1ccccc1	9304871	MKXZVINMEXHUHS-HKUYNNGSSA-N	461.559	2.090	0	40	JEAB	
COc1ccc(C(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1S(=O)(=O)NC1CC1	9495010	OVXRGZLFFUOEQW-UHFFFAOYSA-N	473.599	2.320	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1	9575587	HQZIVGQUZGTLCM-UHFFFAOYSA-N	477.608	2.336	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O	9614035	YAVWFPGENLXKCD-QHCPKHFHSA-N	470.913	2.185	0	40	JEAB	
O=C1CC2(CCN(C(=O)CN3N=N[C@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)CC2)Oc2ccccc21	9913595	JOZQVQHDGZXMTL-FGZHOGPDSA-N	473.489	2.006	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3OC(F)F)c2)CC1	10114442	PBMXPUUGOKETHU-UHFFFAOYSA-N	467.494	2.071	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)N1CCCc2ccccc21	10150433	ZWQFXZZHFOVUSQ-INIZCTEOSA-N	476.526	2.371	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccccc2)cc1	11907035	JAVZPXVDOFFLDA-NRFANRHFSA-N	473.576	2.277	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	12467245	GGRZBTFGZBCZAW-LJQANCHMSA-N	485.541	2.422	0	40	JEAB	
Cc1sc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccc(OC(F)F)cc1	12573147	SFGMKMXDUXOCNG-UHFFFAOYSA-N	476.465	2.106	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCN(C(=O)c2cccs2)CC1	12590221	DTEZTRYZKNSYPE-UHFFFAOYSA-N	459.549	2.418	0	40	JEAB	
C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O	12791240	SRZZPQYSTVNIAS-LFVRLGFBSA-N	490.549	2.259	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(-c4ccccc4F)c(C)cc3=O)CC2)c(C)c1	12805472	INLJLNVPMSQKHL-UHFFFAOYSA-N	484.553	2.444	0	40	JEAB	
CCc1ccccc1N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1=O	13109279	JFLSUCBPFYVYCW-SFHVURJKSA-N	459.543	2.274	0	40	JEAB	
COC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C	13424804	DXQAJVWELUIFSB-MDNUFGMLSA-N	464.566	2.079	0	40	JEAB	
COCCN(C(=O)CCC(=O)Nc1nccs1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(O)cc1	13501936	YHQPIKVXTQMZEJ-WIYYLYMNSA-N	490.582	2.079	0	40	JEAB	
CCOc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1	13505866	UBRUQTCLGYVFGP-KRWDZBQOSA-N	458.515	2.429	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C)[C@@H]1CCS(=O)(=O)C1	16859771	VTJLUGLTGHIWKX-WIMDODNTSA-N	459.568	2.470	0	40	JEAB	
COC(=O)c1ccc(CN2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)o1	17149100	SQPOHTLJELUJCT-UHFFFAOYSA-N	475.505	2.013	0	40	JEAB	
Cc1cccc(N2CCN([C@H]3CS(=O)(=O)C[C@@H]3S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	19797276	WPDHLFJINYEXGF-SFTDATJTSA-N	469.028	2.410	0	40	JEAB	
Cc1cccc(C)c1-n1c(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O	21629511	AALCJWMWTQQRDR-OAHLLOKOSA-N	491.573	2.346	0	40	JEAB	
CCc1nnc(NC(=O)CSc2nnc(Cc3c(C)nc4c(C)cccn4c3=O)n2C)s1	21805227	CSULTPPAGYWGPF-UHFFFAOYSA-N	470.584	2.175	0	40	JEAB	
COC(=O)c1cc(CN(C)C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)oc1C	22698136	FPOFWYSGMGPOND-MRXNPFEDSA-N	450.513	2.104	0	40	JEAB	
O=C(c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)N1CCN(c2nccs2)CC1	22699671	SPJWNOQYMVLXGP-UHFFFAOYSA-N	484.563	2.076	0	40	JEAB	
CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CN1CCN(CC(=O)NC2CC2)CC1	22921764	DIOZCUBHMYWMDO-UHFFFAOYSA-N	474.993	2.023	0	40	JEAB	
Cc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	23078064	VBYRGKBZVQHXOW-UHFFFAOYSA-N	460.552	2.149	0	40	JEAB	
C[C@]1(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2C(=O)O1	23125046	UVQUXHFJQMHZBN-OAQYLSRUSA-N	464.927	2.471	0	40	JEAB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O	23184930	KHXZLTSEGNIPDE-QFIPXVFZSA-N	461.515	2.204	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)C[C@@H](C)O1	23608038	JSGQNROUHCSPSM-OKILXGFUSA-N	450.586	2.181	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)NCCCN1CCOCC1	23990102	YYWIUABGJUACQB-UHFFFAOYSA-N	473.595	2.437	0	40	JEAB	
CC(=O)N1CCN(C(=O)CSc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1	25608462	ZOCGJCOXQSNJCO-UHFFFAOYSA-N	489.667	2.185	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)CSc3nnc(-c4ccncc4)n3C)CC2)cc1F	25685654	HQWZUGXYODYTNN-UHFFFAOYSA-N	456.547	2.461	0	40	JEAB	
Cn1c(CCC(=O)Nc2nnc(-c3ccccc3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	32988051	CWWBTNRNYWOVEM-UHFFFAOYSA-N	496.549	2.216	0	40	JEAB	
O=C(NCCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	36395665	FEZFJPFUXIZFAF-UHFFFAOYSA-N	461.559	2.419	0	40	JEAB	
COc1ccccc1CNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1	101489416	RXYZVCVLNFFSQN-KDURUIRLSA-N	473.595	2.213	0	40	JEAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	222765878	LBRVYNAOFNFZLU-KRWDZBQOSA-N	471.579	2.472	0	40	JEAB	
COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21	245225731	IVWIRFXXLFTTTL-QXEWZRGKSA-N	455.311	2.119	0	40	JEAB	
CN(C)C(=O)c1cnn2c([C@H]3CCCCN3C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)ccnc12	257338453	YXMGGVHRUKPTAN-GOSISDBHSA-N	495.584	2.082	0	40	JEAB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1	260947484	WAJTXAYCSSDHBD-GJZGRUSLSA-N	454.570	2.131	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)NS(=O)(=O)c1cc(Cl)ccc1OC	408627284	ZDUVBQAIJHMHMB-NSHDSACASA-N	486.930	2.458	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4cccc(C)c4)C3)CC2)c1	585284753	ZQVNSQRHQYAPEK-SANMLTNESA-N	456.583	2.477	0	40	JEAB	
COc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	930454	IFPOACKUQCCEMF-UHFFFAOYSA-N	465.535	2.221	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1COCCO1)S(=O)(=O)c1ccc(F)cc1)OCCO3	1335162	DKMCMPUNISGBPN-GOSISDBHSA-N	490.509	2.045	0	40	JEAB	
Cc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(-n5cnnn5)c(C)c4)C3)n2)o1	1364574	OZPVPRRHYXTRBL-HNNXBMFYSA-N	455.500	2.490	0	40	JEAB	
CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1cc(=O)[nH]c(=O)[nH]1	2641497	JLTVIXMAXHETQG-UHFFFAOYSA-N	477.882	2.417	0	40	JEAB	
CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	6878492	UNIMDFBVSPQKBX-UHFFFAOYSA-N	494.624	2.173	0	40	JEAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1O[C@@H](C)C(=O)O	8815820	SSSRUTUDYPZQEX-FBJMNJBLSA-N	453.451	2.387	0	40	JEAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCc2ccc(OC)cc2)cc1	9316150	RDDUMCRYMWOQQH-LJQANCHMSA-N	455.536	2.481	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c(=O)n(-c2ccccc2)n1C	9512622	NPZNDAVOCADJGY-SANMLTNESA-N	473.533	2.379	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)Nc1c(C)cccc1C)c(=O)n2Cc1ccccc1	9715027	HVMRANGAIXFXDL-UHFFFAOYSA-N	461.522	2.310	0	40	JEAB	
CCCCn1c(N)c(N(C(=O)CSc2nnnn2-c2ccc(C)cc2)C2CCCC2)c(=O)[nH]c1=O	9951333	STZZEHTYMUTFSM-UHFFFAOYSA-N	498.613	2.271	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1	10042152	NVKQXKRRZAHSKF-UHFFFAOYSA-N	473.334	2.122	0	40	JEAB	
CNC(=O)[C@@H]1CN(C(=O)COC(=O)c2c(NC(=O)C3CC3)sc(C)c2C)c2ccccc2O1	11417937	VTPVNDWTJIFYGH-KRWDZBQOSA-N	471.535	2.410	0	40	JEAB	
Cn1c(=O)c2c(nc(SCc3nc4ccccc4c(=O)[nH]3)n2Cc2ccccc2F)n(C)c1=O	12427898	VDIOPSDNSWWROX-UHFFFAOYSA-N	478.509	2.150	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3cccnc3)n1C1CC1)C2=O	12681659	XQQUMKJNRRRAGO-UHFFFAOYSA-N	455.544	2.299	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N(CCC(N)=O)c3ccccc3)CC2)c1	12750769	KRFQNMCTMLCWCS-UHFFFAOYSA-N	457.552	2.199	0	40	JEAB	
C[C@H](OC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12940938	CSUVZUSJIHRAJM-SJCJKPOMSA-N	463.487	2.072	0	40	JEAB	
C[C@H]1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)C[C@@H](C)O1	13115750	KJEFGOOESDWVPD-TXEJJXNPSA-N	452.342	2.402	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccccc1	13143589	RYISJIZOLZLLOD-QUYTYNJFSA-N	478.526	2.262	0	40	JEAB	
COc1ccc(CC[C@]2(C)NC(=O)N([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)C2=O)cc1	13164960	VFADIHBAJLZBTG-MYYSRTQBSA-N	453.495	2.372	0	40	JEAB	
CCN1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	19527971	FLKPPILIMFMPDF-DEOSSOPVSA-N	489.580	2.307	0	40	JEAB	
COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1	22792773	TXZBEQSHLYAHGC-UHFFFAOYSA-N	479.581	2.126	0	40	JEAB	
C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl	23259744	QDMZRRNNZSRNTM-CQSZACIVSA-N	452.964	2.077	0	40	JEAB	
Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1	23995605	CSNGHNIYOJTUIN-UHFFFAOYSA-N	472.615	2.311	0	40	JEAB	
O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cccc(CN3C(=O)CNC3=O)c2)CC1	26133484	URMVKHFZIDTQQY-UHFFFAOYSA-N	463.490	2.245	0	40	JEAB	
O=C(O)c1ccc(NC(=S)N[C@@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1	28293912	BAYIHJHBLHIZBU-LBPRGKRZSA-N	455.751	2.409	0	40	JEAB	
CN(C)c1nc(N)nc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)n1	32848688	IKJAFVSXQMLESQ-LJQANCHMSA-N	477.500	2.225	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	44902418	PSFTVLPIHZMSKJ-UHFFFAOYSA-N	457.552	2.337	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1	67204865	SYPWSFBQIDGAKB-QFIPXVFZSA-N	454.502	2.438	0	40	JEAB	
COCCNC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(O)n1	71765040	OSCRTDYGHLOIKE-UHFFFAOYSA-N	452.341	2.177	0	40	JEAB	
CCn1c(=O)c(=O)n(Cc2csc(C(C)(C)C)n2)c2cc(S(=O)(=O)N(C)C)ccc21	71799395	VSQMMYYRJKAFKG-UHFFFAOYSA-N	450.586	2.236	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)n(C)c1=O	96482236	NEGBBMZMHOGQSA-WNRNAHJOSA-N	488.504	2.443	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1	104402290	WPAUTAIOICUDKJ-AJMCHMBZSA-N	469.563	2.442	0	40	JEAB	
CN1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4C[C@@H](N4CCN(C)CC4)[C@@H]3O)C[C@H]2O)CC1	118917483	RKCQYHLOQCFYLT-ICGWREDKSA-N	488.761	2.203	0	40	JEAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCCO)cc1	222791851	FVMPJQHFNVOSPJ-KRWDZBQOSA-N	496.029	2.097	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225389611	DUUKKZJFXPIZGY-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1	225474724	VILQRJBQMFAPCV-UHFFFAOYSA-N	456.524	2.462	0	40	JEAB	
O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	225564919	FUKSSAFZKXWZLI-UHFFFAOYSA-N	462.915	2.341	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1OC	408557648	HAIYJUADZQVQSL-NRFANRHFSA-N	487.622	2.449	0	40	JEAB	
CC(C)S(=O)(=O)N1CCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)CC1	524733080	RQKCNFZLPNMNRG-HSZRJFAPSA-N	496.589	2.074	0	40	JEAB	
CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@]12C(=O)Nc1ccc(Br)cc12	850170	SPKWURVTNBQCAB-LJQANCHMSA-N	451.273	2.240	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	2212888	NCQONBCWJWMYKO-DOGKRZLPSA-N	467.909	2.434	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCc2ccccc21	6136281	BWKYJSRIJQHYMT-QFIPXVFZSA-N	462.510	2.330	0	40	JEAB	
COc1ccc(CCNC(=S)N(CCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1OC	6240116	PUTVQEZHLWRMRC-UHFFFAOYSA-N	499.589	2.228	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1	9130457	JSXAXUSBRCAQMN-UHFFFAOYSA-N	456.524	2.137	0	40	JEAB	
Cn1c(=O)c2c(nc(OCCN3CCCCC3)n2Cc2cccc(Br)c2)n(C)c1=O	9156766	UFNCIHATKAZZDV-UHFFFAOYSA-N	476.375	2.109	0	40	JEAB	
Cc1c(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12	9184249	CZVRNDSAGQEBQZ-VQTJNVASSA-N	485.489	2.470	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1	9223212	DFRSYLHMLYLXIY-LJQANCHMSA-N	497.664	2.133	0	40	JEAB	
COc1ccccc1C(=O)NCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	9585494	RMZANMATVPMPEI-UHFFFAOYSA-N	461.540	2.247	0	40	JEAB	
CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccccc4OC)c(-c4ccccc4)cn23)n(C)c1=O	9713295	LYUNATXPVKXMAC-UHFFFAOYSA-N	473.489	2.377	0	40	JEAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCCc1ccco1	9750114	PCNBMCZISAOQDE-SFHVURJKSA-N	465.547	2.136	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nnc1[C@@H]1COc2ccccc2O1	9882424	YUYOXQXDHLYGQU-KRWDZBQOSA-N	485.591	2.466	0	40	JEAB	
COc1cccc(C(=O)O[C@H](C(=O)NCc2ccco2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	9973175	OBHJRYRNKHQQKC-LEWJYISDSA-N	497.456	2.449	0	40	JEAB	
CS(=O)(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	10284190	WPRARZOHBRJQMQ-UHFFFAOYSA-N	459.612	2.221	0	40	JEAB	
O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCCc1nnc2ccccn12	11546811	LAKJANSDHDPORV-UHFFFAOYSA-N	456.300	2.227	0	40	JEAB	
CCS(=O)(=O)N1CCC(C(=O)N2CC=C(c3c(OC)cc(OC)cc3OC)CC2)CC1	11918849	KZCCTTBWNCRINL-UHFFFAOYSA-N	452.573	2.390	0	40	JEAB	
Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)ncc(C(=O)Nc2ccc(F)cc2)c1=O	12236832	XYPPQSKFFGLKHG-UHFFFAOYSA-N	470.482	2.309	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1	12772629	JUIZDLHJJDMLSB-DEOSSOPVSA-N	467.478	2.430	0	40	JEAB	
O=C(CSc1nnnn1C1CCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	14161246	WHNKTNKLVCSBBI-UHFFFAOYSA-N	490.655	2.292	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NC3CCCCC3)CC2)cc1OC	14197896	AUEBLYUEWRJZLN-MRXNPFEDSA-N	482.599	2.485	0	40	JEAB	
CCCn1c(N)c(N(CCOC)C(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)c(=O)[nH]c1=O	14244510	VOVCBQVSYGKJAC-UHFFFAOYSA-N	474.949	2.278	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)N4CCC(C)CC4)CC3)C2=O)cc1	14943928	SMSSQLKFTDZCQN-OAQYLSRUSA-N	455.555	2.466	0	40	JEAB	
Cn1nc(C(=O)NNC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c2ccccc2c1=O	15721104	AOKKOGMDKJDJRD-OAQYLSRUSA-N	468.469	2.463	0	40	JEAB	
C[C@@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)N1CC(=O)Nc2ccccc21	16368466	GOABYJZIFZWYTD-CQSZACIVSA-N	457.508	2.134	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1	22987587	XYKOAKXMGAEFFJ-UHFFFAOYSA-N	463.556	2.428	0	40	JEAB	
Cc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)CC3	23134827	JQACQSQIIGCTOJ-QGZVFWFLSA-N	487.603	2.140	0	40	JEAB	
Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)c1C	23257280	VNLWONYKVDCMPX-DEOSSOPVSA-N	463.626	2.250	0	40	JEAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23936942	XIOSXGKASIMDPU-UHFFFAOYSA-N	482.566	2.145	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)N[C@H](C)c1ccccc1	32905916	PNXBFRRCEMLYCB-KUHUBIRLSA-N	476.580	2.415	0	40	JEAB	
COc1ccc(CCN2C[C@H](C(=O)OCC(=O)N(C)Cc3ccccc3)CC2=O)cc1OC	32957328	VUOWAYALVGQPDK-HXUWFJFHSA-N	454.523	2.297	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(CC)cc4)c(=O)c3s2)C1	33141232	YDAGWPNLBBSWPJ-INIZCTEOSA-N	468.583	2.407	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)N1c2ccccc2C[C@@H]1C	33707657	VESYWUPFFAFGAR-WOAOZPEZSA-N	454.573	2.122	0	40	JEAB	
Cc1ccsc1CN(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	35392900	RAUJVLWIUTVMKY-UHFFFAOYSA-N	479.624	2.183	0	40	JEAB	
Cc1cnc2c(S(=O)(=O)Nc3ccc(NC(=O)CCN4C(=O)CNC4=O)cc3)cccc2c1	40139091	LZDGOULAMKMUPD-UHFFFAOYSA-N	467.507	2.224	0	40	JEAB	
COc1cccc(CNC(=O)CSc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)c1	46047578	VCZVZKZVZPJTNG-UHFFFAOYSA-N	451.508	2.306	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	61879226	IPFRDKBWVVAGBM-UHFFFAOYSA-N	480.974	2.114	0	40	JEAB	
COc1cc(OC)c(NC(=O)Cn2c(=O)n(C)c(=O)c3sc(N4CCCC4)nc32)cc1Cl	67226396	VCRFTGSJGUMGMW-UHFFFAOYSA-N	479.946	2.066	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@H](c2noc(C(C)C)n2)C1	72232182	KEUUSBLUYINKRX-INIZCTEOSA-N	478.571	2.242	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](NC3CCN(c4ccc(Cl)nn4)CC3)C2=O)cc1	100205776	VMVYYJIBFLCEOM-KRWDZBQOSA-N	457.918	2.197	0	40	JEAB	
COCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222734021	KGFCLTNMHYGWDI-LJQANCHMSA-N	487.622	2.240	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	222817753	YCYMEEWRGPEJDF-QGZVFWFLSA-N	496.029	2.316	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c1	222882795	YSMRKZUHJOEFSQ-UHFFFAOYSA-N	478.523	2.453	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224653362	CZENMBBENZBSPA-SFHVURJKSA-N	489.594	2.167	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225065147	RQINAAUNISNMTF-LJQANCHMSA-N	492.617	2.425	0	40	JEAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCCc1ccccc1	1889149301	KIGPJZLGKVOVLB-UHFFFAOYSA-N	470.573	2.412	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1	2646701	MHNPQZSOVLAJQR-UHFFFAOYSA-N	493.651	2.481	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1	3381913	MHDYAJGECKEYRN-UHFFFAOYSA-N	474.564	2.370	0	40	JEAB	
COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2ccc(N(C)C)cc2)CCN1C(C)=O	3838631	HBEUUKOTKBTDDO-GOTSBHOMSA-N	486.613	2.054	0	40	JEAB	biogenic,in-vitro
O=S(=O)(c1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)N1CCOCC1	6163263	GXXVYEASWGMTIQ-FQEVSTJZSA-N	451.570	2.018	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1C	8849187	HIIBQAFOWCLFET-HSZRJFAPSA-N	479.566	2.346	0	40	JEAB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)n1	8915249	PTPXONKYWQUIFV-ZDUSSCGKSA-N	478.379	2.016	0	40	JEAB	
COc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1S(=O)(=O)N1CCOCC1	9119837	RRZCSDWZDKXMEU-UHFFFAOYSA-N	460.537	2.487	0	40	JEAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1	9127901	PENBHIGEWZBEFB-UHFFFAOYSA-N	497.529	2.415	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1	9389323	CFOIGGUPCSXDOH-UUOWRZLLSA-N	469.563	2.431	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)c1	9508730	DYYDCOAMRHLOSU-UHFFFAOYSA-N	495.623	2.487	0	40	JEAB	
O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1	9578894	VSNJGVOKUKVPOF-LJQANCHMSA-N	491.997	2.396	0	40	JEAB	
CCOc1ccc(NC(=O)Cn2nnc(-c3cccs3)n2)cc1S(=O)(=O)N1CCCC1	9714391	LGRAYUONXRLJEF-UHFFFAOYSA-N	462.557	2.224	0	40	JEAB	
C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	9876131	XIFVJNCASPYBQJ-QFIPXVFZSA-N	492.504	2.155	0	40	JEAB	
COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3c(cnn3CCO)c2=O)cc1	10188026	ZJLNIRCFQGXANT-LJQANCHMSA-N	478.534	2.033	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1	10416992	PFKFXPWUKGOSBH-LIRRHRJNSA-N	460.508	2.025	0	40	JEAB	
COC(=O)c1sc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(C(=O)OC)c1C	12530813	HLTHJDFAYMNUTR-LBPRGKRZSA-N	494.547	2.478	0	40	JEAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C[C@@H]1Sc2ccccc2NC1=O	12682877	OUBKMPWQPKSPJP-LBPRGKRZSA-N	450.494	2.450	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O	12799137	LOIGOYFVEHFZPC-DEOSSOPVSA-N	486.569	2.045	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(I)cc1	12935188	FJBYWZQYSUCERX-UHFFFAOYSA-N	455.277	2.359	0	40	JEAB	
O=C(NCc1cccnc1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1	13086416	POGJVRSEYAGQEF-UHFFFAOYSA-N	479.002	2.289	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1ncnc3c1cnn3-c1ccccc1)C2=O	13112264	YEDOUVAFWIMJQX-UHFFFAOYSA-N	465.539	2.440	0	40	JEAB	
CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21	13692261	MEQVAFOQNYSUCN-UHFFFAOYSA-N	494.523	2.488	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)OCc1ccc(-n2cccn2)cc1	24417275	SECPGHZOOXAIBW-INIZCTEOSA-N	457.508	2.444	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1	25638135	VQLYIWRCBSVNES-UHFFFAOYSA-N	485.031	2.325	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3CCCc4ccccc43)cc2)CC1	32860289	LAQYXGSIAAFOKQ-SFHVURJKSA-N	499.589	2.064	0	40	JEAB	
COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1C	36589742	PPCHMKCHKYFAOI-RBBKRZOGSA-N	462.593	2.257	0	40	JEAB	
COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)N3CCOCC3)n2)c1	41104868	WHTUYILXORDIGV-KRWDZBQOSA-N	470.551	2.247	0	40	JEAB	
Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCN([C@H](C)C(=O)NC3CC3)CC2)cc1	97527152	NAKHAAQWKXWRKS-HXUWFJFHSA-N	477.609	2.148	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222565430	PVGCYDQXUVSVTF-INIZCTEOSA-N	466.991	2.116	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)c1	222847108	QLHGSZWEQPUXCT-UHFFFAOYSA-N	467.613	2.409	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(NC(C)=O)cc1	223333839	MFAYFWBERPPZII-UHFFFAOYSA-N	461.540	2.246	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225450376	NMAQSIZKAWEEGK-HNNXBMFYSA-N	482.400	2.378	0	40	JEAB	
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1	257267939	MJNFWCOPINKTHC-OAHLLOKOSA-N	456.934	2.121	0	40	JEAB	
CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NC[C@@H]1COc3ccccc3O1)O2	260899332	KWXUHYCSHDLUQZ-IIBYNOLFSA-N	460.552	2.467	0	40	JEAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccccc1	408657902	PTSZZFMYYRNVSK-CQSZACIVSA-N	460.284	2.124	0	40	JEAB	
O=C(c1c[nH]n2c1nc(=O)c1ccccc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	506114429	ZCQOHADTWMIIQK-UHFFFAOYSA-N	487.541	2.476	0	40	JEAB	
COc1ccccc1/C=C/C=c1\sc2nc(=O)c(Cc3ccc(OC)c(OC)c3)nn2c1=O	1450161	IRDXFRJYWXBSEC-XNRSFFRDSA-N	463.515	2.341	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)CC2)cc1	9125989	WGQSDNLAQVSKLW-QHCPKHFHSA-N	461.628	2.360	0	40	JEAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl	9170987	RCGPVUAHMSSVII-FDMDGMSGSA-N	482.965	2.138	0	40	JEAB	
COc1cccc(CNC(=O)CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	9305401	QDBZZKVOTFKJPH-SFHVURJKSA-N	477.558	2.058	0	40	JEAB	
CCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1	9410222	KVLWBSLAJNSYEX-FQEVSTJZSA-N	471.627	2.324	0	40	JEAB	
Cc1cccc(-c2nc(SCC(=O)NCCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)c1	9517499	AFXVRYFMNWGABQ-UHFFFAOYSA-N	475.574	2.454	0	40	JEAB	
Cc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12	9519737	QUACGJRKTKMATB-UHFFFAOYSA-N	455.536	2.221	0	40	JEAB	
O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc2c(c1)OCO2	9674809	BVEAYDUQUSQYBE-IAGOWNOFSA-N	472.255	2.110	0	40	JEAB	
Cc1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C1CC1	9727494	ZYPRCMPRVLAHPM-CYBMUJFWSA-N	451.574	2.062	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCC(=O)N1CCN(c2ccccn2)CC1	10828465	INECDCRPYZHUHV-UHFFFAOYSA-N	494.573	2.412	0	40	JEAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)cc1	11906675	BNQPEKPWBPUYLN-UHFFFAOYSA-N	494.639	2.178	0	40	JEAB	
COC(=O)c1cc(Cc2c(O)nc(NS(=O)(=O)c3ccc(C)cc3)nc2O)ccc1OC	12320968	FUSGNKCQYLVVLF-UHFFFAOYSA-N	459.480	2.383	0	40	JEAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br	12993095	SILXMLOBLMMBLE-UHFFFAOYSA-N	491.367	2.399	0	40	JEAB	
COc1ccc2oc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c(C)c2c1	13020097	SAKZXGNGSZXXBP-UHFFFAOYSA-N	472.519	2.440	0	40	JEAB	
CC(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)Oc2ccccc21	13110123	SYRBITOYBYKTPK-DEOSSOPVSA-N	483.590	2.212	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1	14933761	WAFDWYKPPQYRSU-HXUWFJFHSA-N	472.567	2.283	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	16033113	JBPZBEGLVNPEOI-LMMUWCHVSA-N	458.518	2.086	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C	16050362	HZTDHXAMNVOTAH-UHFFFAOYSA-N	465.597	2.395	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(C)(=O)=O)cc2)n1	20046529	UHBUPOMVDOOIBN-UHFFFAOYSA-N	461.525	2.210	0	40	JEAB	
COc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCC(N)=O	22108964	DTEDRBKXTDWYHW-UHFFFAOYSA-N	462.963	2.460	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3cccc(Br)c3)CC2)cc1	22732967	HBJSTMDHUPTWBO-UHFFFAOYSA-N	482.400	2.194	0	40	JEAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1	24716309	ANUKTSHLSKVVBU-UHFFFAOYSA-N	493.651	2.070	0	40	JEAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCN(c3ccccc3OC)CC2)cc1C	28210124	BSLQLKVRAUIFJQ-FQEVSTJZSA-N	487.578	2.041	0	40	JEAB	
CCN(CC(=O)NCc1cccs1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	32999687	YYGSNOHDIIWQDG-UHFFFAOYSA-N	486.015	2.201	0	40	JEAB	
O=C(NC[C@H]1COc2ccccc2O1)C1=C(c2ccccc2)N2CCS(=O)(=O)N=C2S1	58159481	GSNJLFYFSPTFCW-HNNXBMFYSA-N	457.533	2.060	0	40	JEAB	
COc1cccc(CNC(=O)Cn2nc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n3c2=O)c1	64580765	ROBJVRDASFSXIB-UHFFFAOYSA-N	487.491	2.323	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2)cc1C	226046147	SJFPGCRVILMDOA-UHFFFAOYSA-N	475.596	2.221	0	40	JEAB	
COc1cc([C@@H](CC(=O)NCCn2cnc3ccccc3c2=O)c2oc(C)cc(=O)c2O)ccc1O	524729332	ORAVFGHHNZXDRS-GOSISDBHSA-N	491.500	2.416	0	40	JEAB	biogenic
O=C(COc1ncnc2ccc(Br)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1	2656807	ZCBHOYXHFOCSGP-UHFFFAOYSA-N	491.367	2.304	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)N[C@H]1CCCc2ccccc21	3246216	GIPQEOYJUFOFPK-NRFANRHFSA-N	458.536	2.058	0	40	JEAB	
CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)n1	6600001	DAJSPAZJWXGKNB-UHFFFAOYSA-N	450.502	2.044	0	40	JEAB	
CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccnc1	8670977	UEJRPGOKAHBSGI-OAQYLSRUSA-N	472.567	2.065	0	40	JEAB	
CNC(=O)NC(=O)[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1	8694081	YDEAHYXDXBZUEG-LJQANCHMSA-N	459.524	2.215	0	40	JEAB	
Cc1cc(I)ccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O	8815802	WGVKLCKWNSVNAK-UHFFFAOYSA-N	456.261	2.383	0	40	JEAB	
O=C(OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccc(Br)o1	9414689	DGHVRDKPJHQFLL-CQSZACIVSA-N	456.314	2.415	0	40	JEAB	
O=C(OCC(=O)N1CCCc2ccccc21)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	9634854	DENTWZUSLSZLRI-UHFFFAOYSA-N	467.547	2.370	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1	9731377	NTTWJNPWHHKVSS-UHFFFAOYSA-N	475.571	2.041	0	40	JEAB	
COc1ccc(S(=O)(=O)CC(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1	10219421	GLYICGZZZVPDJG-UHFFFAOYSA-N	461.565	2.436	0	40	JEAB	
COCCNC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1	11696155	ARWSPTUWMBXNEY-MRXNPFEDSA-N	458.540	2.151	0	40	JEAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCN2CCOCC2)cc1	12469462	CPLJTBGPWGEXSB-OAQYLSRUSA-N	496.589	2.136	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN(C(=O)c2cccs2)C1	12929226	PEBAYFDSRXFBSD-MRXNPFEDSA-N	463.581	2.260	0	40	JEAB	
Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1C	13039723	UHEBYTFVRNFBSS-UHFFFAOYSA-N	460.552	2.377	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CCc1ccc(S(=O)(=O)N3CCCCC3)cc1)C2=O	13117706	IWPJFXZWMHPJHX-UHFFFAOYSA-N	476.599	2.326	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)cc1	13147542	CTWJIJCLIFJPBJ-UHFFFAOYSA-N	456.520	2.014	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	14180962	GPJXYNGQMDEFHI-HXUWFJFHSA-N	458.536	2.456	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)c(=O)[nH]c1=O	14240182	KJTPQMZKDCMFNU-INIZCTEOSA-N	491.614	2.149	0	40	JEAB	
CCOC(=O)c1c(NC(=S)NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)sc(C)c1C	15224340	VSPVKBZENHXSEH-VZAMPYOESA-N	461.565	2.162	0	40	JEAB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)NC(=O)NC(C)(C)C	17038775	VNODEAFLHJMNIU-HNNXBMFYSA-N	453.561	2.421	0	40	JEAB	
O=C(Cc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1	17155739	FZJQOTLJHJUDRH-UHFFFAOYSA-N	473.982	2.251	0	40	JEAB	
C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)Nc2cccc(F)c2)CC1	22789310	WGBYNNAIXWYLJQ-CQSZACIVSA-N	473.574	2.058	0	40	JEAB	
O=C(c1cnn(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	23122958	XKKQWLKTODFBMD-UHFFFAOYSA-N	465.457	2.433	0	40	JEAB	
O=C(COc1ccc(-c2nnco2)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	28938725	NFWBAYONFYTXCI-UHFFFAOYSA-N	478.914	2.428	0	40	JEAB	
Cc1cccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)c1	30504083	WVOOQLXESXYXIB-NHCUHLMSSA-N	487.578	2.284	0	40	JEAB	
COc1ccc(Br)cc1S(=O)(=O)Nc1ccc([C@]2(C)NC(=O)NC2=O)cc1	32818933	OOSVZTOZTHRNAN-KRWDZBQOSA-N	454.302	2.313	0	40	JEAB	
CN1CC(=O)N(c2cccc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)c2)C1=O	32935209	XTOFNINXQXWCEE-UHFFFAOYSA-N	450.476	2.386	0	40	JEAB	
Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)COc4ccccc4F)CC3)s2)no1	35597064	CMFHJVDBYKWMSZ-UHFFFAOYSA-N	492.558	2.432	0	40	JEAB	
COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1	36318060	KDPMOJHQNMPVTM-HKUYNNGSSA-N	459.568	2.030	0	40	JEAB	
COc1cc(C)ccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2OC)[C@H](C)C1	36556102	WQRAYYQWAMNJQQ-QGZVFWFLSA-N	468.597	2.404	0	40	JEAB	
CCCn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952363	QOTLAPFLONHWMK-UHFFFAOYSA-N	451.358	2.462	0	40	JEAB	
O=C(Cn1nc(O)c2ccccc2c1=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O	84494382	WFFLOYLDXLSEGK-GZTJUZNOSA-N	468.466	2.094	0	40	JEAB	
CCOc1cc(CNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)ccc1OC	222599700	NRMXJVAWVUXTLX-UHFFFAOYSA-N	492.594	2.372	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c1	222626122	IAQBSWTZSPNRHE-OAHLLOKOSA-N	499.586	2.090	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2	222739559	RCVKVBWPZIAUFU-QGZVFWFLSA-N	490.578	2.297	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222913582	ZQABOZRNUREATQ-LJQANCHMSA-N	475.611	2.447	0	40	JEAB	
COc1ccc(C(=O)NCCSc2nc(C)n[nH]2)cc1S(=O)(=O)N1CCCCCC1	222926616	XSJNMVVTONCUOF-UHFFFAOYSA-N	453.590	2.209	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)s1	223249610	TWAIAXDXEHKHHJ-UHFFFAOYSA-N	458.587	2.331	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223801202	VQJDDMPAPQQOCB-INIZCTEOSA-N	493.557	2.264	0	40	JEAB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C)CC2=O)c1	408656228	MXYKESBLZCWWGT-HNNXBMFYSA-N	489.912	2.341	0	40	JEAB	
CCN1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	409387511	IUUWWIAWTLQSMU-UHFFFAOYSA-N	461.584	2.059	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc(CC(C)C)nc21	3543524	NHTQRRQRJIAVMT-UHFFFAOYSA-N	499.593	2.236	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1	9095626	VRLWCSMQEATBAW-OAHLLOKOSA-N	461.540	2.384	0	40	JEAB	
CCOC(=O)c1ccc(N2CCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1	9124505	ZBVGQQXAHXNCSB-UHFFFAOYSA-N	459.506	2.468	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)c(Cl)c1)c1ccccc1	9225888	DVZOVFCWMWHMCJ-HNNXBMFYSA-N	479.986	2.482	0	40	JEAB	
CN(C(=O)c1ccccc1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1	9634180	USOBVSQKYQYKBP-UHFFFAOYSA-N	495.557	2.126	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCCO5)[C@H]3C2=O)cc1Cl	9675047	UMSJRBQQKVNGTC-RTBURBONSA-N	471.857	2.052	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2cccnc2)c1	9715317	QHPINBRDBHLGAI-FQEVSTJZSA-N	458.584	2.064	0	40	JEAB	
Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)c1	9863339	KIXHOEOONKTTDJ-LJQANCHMSA-N	459.568	2.471	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccco1	9873910	GTDQNBIFANODEX-NRFANRHFSA-N	485.537	2.293	0	40	JEAB	
O=C1NCCN(C(=S)Nc2ccc(F)cc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1	9926843	GGGDRCAWNRXMMU-FQEVSTJZSA-N	455.559	2.062	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)cc1S(=O)(=O)N1CCCCCC1	12507874	JCUNGFOLYIIBMW-UHFFFAOYSA-N	451.570	2.459	0	40	JEAB	
CCOC(=O)N1CCN(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CC1	12813127	LBMZHTPMFFDTPX-UHFFFAOYSA-N	450.539	2.494	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)cc1	12868509	PUEPEDGZSJJHQW-JOCHJYFZSA-N	461.584	2.187	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O	12983897	GFLQXWNHIYODST-DEOSSOPVSA-N	469.563	2.163	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@H]1CCCO1	13609312	ZIZTVCUYRSIGRF-PZPWOCDFSA-N	457.527	2.190	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C(C)C)cc3)C2=O)cc1	14093950	GEQRPOJHZZHGSR-HSZRJFAPSA-N	488.566	2.130	0	40	JEAB	
CC(C)N1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2C1	15880196	UBEMCFGSNHVXRT-UHFFFAOYSA-N	450.586	2.183	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)CC1	20081187	ZTFLPCLLTVLFGJ-XMMPIXPASA-N	487.564	2.061	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)O[C@H](C)C(=O)Nc1sccc1C(N)=O	21603992	XAOYMQGYJCKZFQ-DTWKUNHWSA-N	494.378	2.391	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCN(Cc2ccsc2)CC1	23873036	LOHMRCVXPPFLRC-UHFFFAOYSA-N	491.635	2.264	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23937046	LNWOIPRMKMYOGC-UHFFFAOYSA-N	483.546	2.445	0	40	JEAB	
COc1ccc(CCC(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1	25108497	UYUJVLBBXHOOLC-OAQYLSRUSA-N	485.654	2.252	0	40	JEAB	biogenic
NC(=O)N[C@H](CC(=O)OCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1)c1ccc(Cl)cc1	26543319	KVKLXXZIMPXBOJ-RBUKOAKNSA-N	491.953	2.327	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(-n2ccnc2C)cc1	30756226	QDYDMTQQSZXLRM-UHFFFAOYSA-N	454.552	2.440	0	40	JEAB	
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1	35937963	JRELBTOAUPYOPB-UHFFFAOYSA-N	454.483	2.343	0	40	JEAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)c1	44899677	HDBPFKYEFLXKQG-UHFFFAOYSA-N	490.563	2.296	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccc(F)cc1	67204860	LJCSALVIHLKHSX-QFIPXVFZSA-N	454.502	2.438	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(S(C)(=O)=O)ccc21	100877378	SBINXEYCSKBCPE-DQRAZIAOSA-N	476.532	2.197	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223653237	NCMKDABQWMOICS-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
CC(C)c1nnc(CCC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)o1	585287103	STOCHYLQSRLOLE-NRFANRHFSA-N	450.923	2.331	0	40	JEAB	
CC(C)[C@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)NC2(CCCCC2)C(=O)N1	643578701	NMRXROZZHJWGGD-ZWKOTPCHSA-N	459.543	2.002	0	40	JEAB	
Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)n(-c2ccccc2)n1C	3231936	BLOQGERMLPSTJY-UHFFFAOYSA-N	498.561	2.064	0	40	JEAB	
Cn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccccc2c1=O	3411128	LCOMAXITPZNPOG-UHFFFAOYSA-N	462.531	2.233	0	40	JEAB	
COCCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O	3493548	IBZZQDDZMCEWPN-UHFFFAOYSA-N	470.507	2.255	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(C(F)(F)F)n2N)ccc1C	9254163	ROFLXUOGROHRHS-UHFFFAOYSA-N	466.511	2.080	0	40	JEAB	
CC[C@@H](C)N(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)[C@H]1CCS(=O)(=O)C1	9351192	SJVBCZVANVIZCH-MSOLQXFVSA-N	496.651	2.372	0	40	JEAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)OCc1ccccc1	9410574	MVWRPVRKESNRJK-ROUUACIJSA-N	474.560	2.276	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)c(=O)n(C)c1=O	9466603	MQUUQKZPTSMYNZ-UHFFFAOYSA-N	492.532	2.102	0	40	JEAB	
CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc21	9583728	FCVGZSXGDMJYLG-UHFFFAOYSA-N	495.598	2.210	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2sccc23)c1	9970956	DUVWPQVFSIONCG-UHFFFAOYSA-N	470.580	2.490	0	40	JEAB	
COCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nc2ccccc2c1=O	9984289	IRUJOTGLHVNXJF-UHFFFAOYSA-N	490.607	2.332	0	40	JEAB	
Cc1nc2sc(C(=O)OCC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c(=O)[nH]1	10146901	YSZRCZJYSCGKJA-OAHLLOKOSA-N	481.596	2.107	0	40	JEAB	
Cn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc3c(cc21)OCO3	12354716	RXMBTMBUVUDFAT-VFGLMNNVSA-N	451.551	2.311	0	40	JEAB	
Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1	12534162	IZGXADODTIRUCT-UHFFFAOYSA-N	495.634	2.390	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCNC(=O)c1ccccc1Cl	12568777	SJPLVFBUQHWNJC-UHFFFAOYSA-N	481.958	2.128	0	40	JEAB	
O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1	12746817	CQWNXNDCHQMLPA-HXUWFJFHSA-N	478.592	2.292	0	40	JEAB	
COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)c1	13085136	QMTQRGAORJDRIQ-QHCPKHFHSA-N	452.555	2.233	0	40	JEAB	
Cc1ccc(Cl)cc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccccc1	13858147	PZQVTPJJTYYGAZ-UHFFFAOYSA-N	451.976	2.292	0	40	JEAB	
C[C@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	16025269	NDMTYJSLHZTMPI-NKALOTHLSA-N	454.324	2.432	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1	16194828	PRTSIQYLNYVUGP-UHFFFAOYSA-N	478.523	2.292	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)CC2)c1C	18042168	LBFLVFVSKGQBCF-NHCUHLMSSA-N	487.622	2.094	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnc(-c3ccc[nH]3)o2)c(N)n(Cc2ccccc2)c1=O	18364826	WNRXOYYNTGMSEA-UHFFFAOYSA-N	452.496	2.014	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)CC1	19937992	ABLISVQIWJPTMJ-UHFFFAOYSA-N	475.567	2.500	0	40	JEAB	
CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1	19961884	QEYJHMXFWRXLCG-QHCPKHFHSA-N	498.027	2.380	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O	20485630	AAWMWQUMOATRCS-UHFFFAOYSA-N	469.585	2.095	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	22069649	VBNQIWYDAXOOMI-HXUWFJFHSA-N	463.625	2.297	0	40	JEAB	
COc1ccc([C@H](NC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)c2ccccc2)cc1	22928967	XJWWQCDKEPNVDG-RUZDIDTESA-N	452.599	2.433	0	40	JEAB	
O=C(C1=NN(c2ccccc2)C(=O)CC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	24388392	RDUMBHUWQMCYGJ-UHFFFAOYSA-N	458.515	2.232	0	40	JEAB	
O=C(Cn1cnc2ccccc2c1=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21	24534508	ROZOXLDGUWPDNL-UHFFFAOYSA-N	452.536	2.160	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1	24606582	IFWIOIRIVVFPAP-AWEZNQCLSA-N	466.537	2.361	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CCCN1C(=O)c2ccccc2C1=O	30869896	WZRMDKRFEPWASU-UHFFFAOYSA-N	459.524	2.397	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@H](C(=O)NC(C)(C)C)[C@]34C=C[C@H]2O4)no1	35289983	JUJDCRSGAUEBHO-JUVHOOAWSA-N	464.522	2.500	0	40	JEAB	
CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1	36359506	MYLCYHKBXXETOE-DEOSSOPVSA-N	478.549	2.219	0	40	JEAB	
Cc1ccc2nc(Cn3cc(-c4cnn(Cc5cc(=O)n6cc(C)ccc6n5)c4)cn3)cc(=O)n2c1	49574110	LPFLVRCSFOVKAJ-UHFFFAOYSA-N	478.516	2.476	0	40	JEAB	
COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O	57490878	LWEPBAYXJYOMRH-UHFFFAOYSA-N	465.487	2.268	0	40	JEAB	
COc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)cc1OCC(N)=O	96232572	QOHYNQWMGFDLHY-GOSISDBHSA-N	464.569	2.304	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222840910	GLCJLONSGFHHMU-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225111554	CJYMXQXHVTXKHF-MSOLQXFVSA-N	471.579	2.472	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1	230095359	NTXBXKXWUBPQID-WOJBJXKFSA-N	480.970	2.250	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1	245230807	ZHPYJZZZKXKBRN-APLOIQSGSA-N	458.559	2.423	0	40	JEAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3ccnc3C)CCO2)C1=O	643556888	OULNCEHZPWYSHG-VWLOTQADSA-N	454.571	2.443	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1	1333397	IOXLZRRISBAKLY-UHFFFAOYSA-N	477.564	2.360	0	40	JEAB	aggregator
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N3)cc1	1838289	MQEXJRUQEBFZLY-JOCHJYFZSA-N	472.423	2.293	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)CC1	3244797	DFTKMHVWZBMJFP-UHFFFAOYSA-N	450.586	2.267	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1ccc(OC)c(OC)c1	8735858	QRSGQMVBCIEELD-UHFFFAOYSA-N	464.540	2.305	0	40	JEAB	
CCc1ccc(CN(C(=O)c2nc(S(=O)(=O)CC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1	8868825	AWZDXWCFHHXAPN-MRXNPFEDSA-N	486.015	2.316	0	40	JEAB	
Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C	8934192	FUKPBVBAONFZGF-UHFFFAOYSA-N	454.870	2.443	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(-c3cccc(F)c3)nc2n(C)c1=O	9517598	AIUGQEOJJSTMHL-UHFFFAOYSA-N	495.492	2.293	0	40	JEAB	
Cc1ccnc(SCCCn2c(N3CCc4ccccc4C3)nc3c2c(=O)[nH]c(=O)n3C)n1	9518731	IPYWTACOJPJEDB-UHFFFAOYSA-N	463.567	2.267	0	40	JEAB	
CCn1c(CSc2nnc(C3CC3)n2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	12539866	OOKPBDHXWMOSQF-UHFFFAOYSA-N	462.601	2.375	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)CC2)c1C	12895147	SMNVBFQENONQGW-PGRDOPGGSA-N	465.641	2.207	0	40	JEAB	
C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12985226	FLOCREBBJLCGJA-JSGCOSHPSA-N	471.630	2.499	0	40	JEAB	
COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)c1OC	13565541	FXNXLQNZMTZFEX-OAQYLSRUSA-N	459.587	2.439	0	40	JEAB	
COc1ccc(NC(=O)[C@@H](OC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2)cc1	16563396	SCQHPIVURKHZTR-NRFANRHFSA-N	467.503	2.416	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCN(C)CC1)Cc1ccccc1	19928995	OVYWSRJKGZKDPQ-UHFFFAOYSA-N	451.976	2.314	0	40	JEAB	
O=S1(=O)C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)[C@@H](S(=O)(=O)c2cccs2)C1	22923837	LJBOZVSHGNBAJY-SSFOPSIHSA-N	466.650	2.018	0	40	JEAB	
O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)NCCc1ccc(OC(F)F)cc1	22934788	AXQIOBKNQSTFOI-UHFFFAOYSA-N	464.488	2.342	0	40	JEAB	
COC(=O)c1ccc2c(=O)nc(CN3CCN(Cc4cc(OC)ccc4OC)CC3)[nH]c2c1	22935233	BGMYFACIKNTXCY-UHFFFAOYSA-N	452.511	2.045	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccnn3Cc3ccccc3)c2)CC1	23141775	FDNZWGHKWPNKTN-UHFFFAOYSA-N	467.551	2.037	0	40	JEAB	
Cc1cccc(CN2CCN(C(=O)COC(=O)CCN3C(=O)c4ccc(C)cc4C3=O)CC2)c1	25085232	SXLQLIWRBPDFAY-UHFFFAOYSA-N	463.534	2.177	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O[C@H](C(=O)NC1CC1)c1ccccc1	32741699	NKPATASANIRIEI-VFNWGFHPSA-N	474.535	2.078	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C2)CC1	32779786	XBDOAQJFYYAQKU-QGZVFWFLSA-N	469.538	2.423	0	40	JEAB	
CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(C(=O)OCC)CC3)c12	34849546	WHIYUFLEIJZLDH-UHFFFAOYSA-N	460.531	2.385	0	40	JEAB	
O=C(NCc1ccccn1)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1	36357148	KSDUJOZWLOCDCS-GOSISDBHSA-N	456.568	2.316	0	40	JEAB	
O=C(NCc1cccnc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945540	VOSUNPPOLFKIAI-OAQYLSRUSA-N	451.502	2.110	0	40	JEAB	
COc1cccc(CNC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)c1	67207272	VTMJKJXNUGTLHZ-UHFFFAOYSA-N	479.514	2.327	0	40	JEAB	
Cc1nc2c3ccc(Br)cc3nn2c(C)c1CC(=O)N[C@H]1CCS(=O)(=O)C1	95476339	ISEGMVXNSMWDSS-ZDUSSCGKSA-N	451.346	2.108	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1	225997851	DLWYXCJYJGGJKS-UHFFFAOYSA-N	493.651	2.413	0	40	JEAB	
C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1[C@H](C)CCC[C@H]1C	245265021	FRXMZYKCUKGVPJ-ZACQAIPSSA-N	478.615	2.477	0	40	JEAB	
O=C1CN(C(=O)C2CCC2)Cc2ccccc2OC/C=C\[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	253406852	VCQNILAPXFCTLE-LYCBRQMUSA-N	495.620	2.212	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1	260922387	GORMXCQZUCKVCO-LSDHHAIUSA-N	454.570	2.131	0	40	JEAB	
COC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1	606349635	RKANNLXDXRUURI-FQEVSTJZSA-N	466.490	2.334	0	40	JEAB	
Cc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1	1876858	HKMDCJNDDYUZQF-HXUWFJFHSA-N	462.359	2.113	0	40	JEAB	
CCNC(=O)NC(=O)[C@H](C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1	3454659	MKLQEYATGVKPRR-ZDUSSCGKSA-N	454.508	2.499	0	40	JEAB	
COc1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	4166298	NQFGIQQZJNOOPC-OAHLLOKOSA-N	473.576	2.132	0	40	JEAB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1OCC(=O)O	6073712	KBBGPRDVHUWBLB-KFJOAIGFSA-N	457.479	2.017	0	40	JEAB	
CC[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC	6632179	AJVYIPLODNJAMD-GFCCVEGCSA-N	463.560	2.182	0	40	JEAB	
C[C@H]1C(=O)N(CC(=O)c2ccc(CCNS(C)(=O)=O)s2)C(=O)N1c1ccc(F)cc1	8734846	NBFLGSPLHZYSES-LBPRGKRZSA-N	453.517	2.019	0	40	JEAB	
CC(=O)N[C@@H]1[C@@H](OCCOc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O	8740172	UBTBEMLSCQKAMX-FPSMNIFISA-N	450.315	2.131	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)c1	8754862	NYPYFKMLECSIQY-UHFFFAOYSA-N	457.574	2.175	0	40	JEAB	
CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O	9170163	AKNIFCHLBIULSW-QSFXBCCZSA-N	452.511	2.380	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CSc3nnnn3C)[C@H]2c2ccccc2)cc1	9227631	CHQQZHRGERJWJM-HXUWFJFHSA-N	472.596	2.233	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1Br	9547705	SVWDDVBEJVGQCI-LBPRGKRZSA-N	495.355	2.328	0	40	JEAB	
CC(C)CCNC(=O)NC(=O)CSc1nnc(SCC(=O)NC(=O)NCCC(C)C)s1	9562027	TYMCFVCKUQUCJG-UHFFFAOYSA-N	490.677	2.466	0	40	JEAB	
O=C(CSc1nnnn1-c1cccc(F)c1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1	9948847	JPJLNUITCRPVLH-HNNXBMFYSA-N	467.573	2.171	0	40	JEAB	
Cc1ccc(NCC(=O)Nc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1	12597551	WAIPJRMWIWCXRH-UHFFFAOYSA-N	461.540	2.228	0	40	JEAB	
COc1ccc(Br)c(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1	12616895	QUZODOFHNBEFKD-UHFFFAOYSA-N	463.357	2.485	0	40	JEAB	
C[C@H](Sc1nnc2ccccn12)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	12631178	WXYZDQIGPZTXFA-ZDUSSCGKSA-N	455.525	2.439	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C	12660081	BKKFGIXWLMSQNB-UHFFFAOYSA-N	477.539	2.388	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O	12889699	FQTVPJKLLODOEF-XERREHJYSA-N	452.511	2.382	0	40	JEAB	biogenic
CS(=O)(=O)NCCC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O	12948517	FANFGXUGGPOABS-JYRVWZFOSA-N	466.368	2.085	0	40	JEAB	
CC(C)N(C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)C(C)C	13113375	GIGOWJHALYDCPW-UHFFFAOYSA-N	452.440	2.462	0	40	JEAB	
Nc1c(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(=O)[nH]c(=O)n1C1CC1	13163667	AJTDESBYBCNAQZ-UHFFFAOYSA-N	460.825	2.144	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN(C)CCOc3ccccc3)cc2)C[C@@H](C)O1	16560890	NADVCEITWXGCGR-RTBURBONSA-N	461.584	2.434	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)CC1	19935400	IOFIXMRYXFKDJL-UHFFFAOYSA-N	458.964	2.305	0	40	JEAB	
OCCN1CCN(C[C@H](O)Cn2c3ccccc3c3cc(I)ccc32)CC1	22038693	FREIDLYVRJJKDN-KRWDZBQOSA-N	479.362	2.370	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@H]1CCS(=O)(=O)C1	36592969	XDNBIALEWKPTKN-MAUKXSAKSA-N	460.581	2.145	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3cccs3)C[C@@H]3CCCO3)CC2)cc1	57289958	IXGSKEROSHQXSS-FQEVSTJZSA-N	493.651	2.271	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	62736129	UTQBYZWOFVJODN-IBGZPJMESA-N	481.615	2.401	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	63366463	XFSPHDAIFKXTSL-OALUTQOASA-N	464.971	2.414	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222604283	VXKGCTYYQGTTKK-INIZCTEOSA-N	465.547	2.072	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224065494	RISPDRPNLYVKJY-LJQANCHMSA-N	475.611	2.447	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	227144434	JXUALDMYKAGFGU-CWWHNZPOSA-N	485.556	2.400	0	40	JEAB	
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cn3cc(CO)nn3)C2)n1	257323358	WJVDDXNVIJHESH-MRXNPFEDSA-N	455.950	2.353	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N(CCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1	919611	RHBCHOBGUWCKMR-UHFFFAOYSA-N	458.536	2.408	0	40	JEAB	
COc1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1	934201	SJWYAHWENOTABD-SFHVURJKSA-N	459.528	2.049	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1	2651216	OJVVGZJNWIJHHM-QGZVFWFLSA-N	479.605	2.415	0	40	JEAB	
C[C@@H]1CCCC[C@H]1n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1	3359087	DOLXLUJRDMTXBB-UKRRQHHQSA-N	469.571	2.046	0	40	JEAB	
Cc1nc2cc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)ccc2n1-c1ccccc1	8825583	CYZIHHLWQZZHFZ-UHFFFAOYSA-N	452.492	2.302	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccn1	9060885	MXGDCVLDWZHFJE-UTKZUKDTSA-N	476.574	2.079	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCCc3ccccc31)c(=O)n2Cc1ccccc1	9126656	ROMTXCRDIUPCMT-UHFFFAOYSA-N	473.533	2.034	0	40	JEAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9203156	CLKUOCUMEDSGJH-QGZVFWFLSA-N	493.607	2.181	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)NC(=O)N[C@H]1c1cccs1	9315644	PMKSCAXPNYGHLE-DJJJIMSYSA-N	473.507	2.104	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1	9514298	UBQHNKBQRUTKSU-UHFFFAOYSA-N	450.590	2.325	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCCc2ccccc21	9660630	ZTQHNVBCJDOWDS-UHFFFAOYSA-N	470.485	2.315	0	40	JEAB	
Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccccc1	9829444	AAKYCMDRGKLQSL-UHFFFAOYSA-N	457.490	2.250	0	40	JEAB	
CS(=O)(=O)NC1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)CC1	9853516	CIFKTXQZKVIRFP-UHFFFAOYSA-N	478.017	2.356	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2ccccc2SC[C@]2(C)NC(=O)NC2=O)N2CCOCC2)cc1	12820102	MIXKYTDOFBWMRV-NLFFAJNJSA-N	498.605	2.189	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1	13009181	FHSBMHPFSMHPGT-AWEZNQCLSA-N	451.508	2.476	0	40	JEAB	
COc1cc2nc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)[nH]c(=O)c2cc1OC	13598160	SQFXMWLUFDMDIG-UHFFFAOYSA-N	472.567	2.064	0	40	JEAB	
Cc1cc(C(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)c(C)n1[C@H]1CCS(=O)(=O)C1	14142382	XWEJDZKCGFBVQF-SFHVURJKSA-N	465.535	2.243	0	40	JEAB	
COC(=O)C[C@@H](NC(=O)[C@@H](C)N1C(=O)c2ccc(C)cc2C1=O)c1ccc(OC)c(OC)c1	14382067	ZKQFHNZKRUFRMA-RDTXWAMCSA-N	454.479	2.417	0	40	JEAB	
CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC1	16043477	JBBIBMYDQGTFGQ-OAHLLOKOSA-N	483.974	2.121	0	40	JEAB	
Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1ccncc1	16755852	JGVCICKCLLPZCU-UHFFFAOYSA-N	488.580	2.042	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=CC=NN2[C@H]3C(=O)c2ccc(OC(C)=O)cc2)c1	18189014	FYWRIQRPPVMDRQ-FDTGPBLFSA-N	489.484	2.226	0	40	JEAB	
CCOC(=O)CSc1nnc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n1CCOC	20167760	UJMDQEDRHXYROH-INIZCTEOSA-N	468.601	2.148	0	40	JEAB	
CCOC(=O)c1sc2ncn(CC(=O)Nc3ccc4c(c3)CCN4C(C)=O)c(=O)c2c1C	22034879	CLWNHGNOLAKJAB-UHFFFAOYSA-N	454.508	2.491	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1	22508962	LNTXRZDHCRTQSG-UHFFFAOYSA-N	495.623	2.131	0	40	JEAB	
COc1ccc(F)cc1CN1CCN(CC(=O)NCC2(N3CCOCC3)CCCCC2)CC1	25751861	BKOSIJNVBQIWOQ-UHFFFAOYSA-N	462.610	2.103	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCCN(Cc4ccc(F)cc4)CC3)C2=O)cc1	29095716	KLLUQZFKLNEJPQ-VWLOTQADSA-N	468.529	2.336	0	40	JEAB	
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nn(CC(C)C)c3C)CC2)c1	29096993	HXBWTERJTANPNN-UHFFFAOYSA-N	496.655	2.470	0	40	JEAB	
O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCC(F)(F)F)nc1	32885612	OARXHZPYOYJJIU-UHFFFAOYSA-N	460.430	2.401	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)N1CCN(c2ccccc2F)CC1	45970257	ATNUGRNEBKEBQJ-UHFFFAOYSA-N	456.547	2.331	0	40	JEAB	
O=C(NCc1cccnc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1	56945801	ZOEIJVFWTVNRJZ-NRFANRHFSA-N	451.502	2.110	0	40	JEAB	
COc1cccc(N2CCN(C(=O)CN3N=C(c4nc(-c5ccccc5)no4)CCC3=O)CC2)c1	72329663	DEJAXYDTCFFEHY-UHFFFAOYSA-N	474.521	2.421	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](CCSC)N1C(=O)[C@H]2CCCC[C@H]2C1=O	101404852	PVQHKSXFKBGMOP-JZXOWHBKSA-N	497.639	2.181	0	40	JEAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(CCc3ccncc3)CC1)cn2CC(=O)O	106472748	TWWLXVABQUUOCJ-QHCPKHFHSA-N	452.511	2.116	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1	222748395	VRLJEHOZYIFTRV-UHFFFAOYSA-N	483.612	2.293	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224065940	FPVWLQSIKJWIPG-SFHVURJKSA-N	491.610	2.066	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	225533262	OKGYVGQWEBEBEB-HNNXBMFYSA-N	478.498	2.438	0	40	JEAB	
O=C(NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1)[C@@H]1Cc2ccccc2CN1	248021946	JCCHNSQJGGOCAS-NVXDSCFRSA-N	463.578	2.436	0	40	JEAB	
NC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C1	257242711	IDUBAXHALYQKOK-HSZRJFAPSA-N	491.514	2.395	0	40	JEAB	
CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccccc2NC(=O)c2ccn(C)n2)C1	257269857	MRRMIQGPSOWLNA-VWLOTQADSA-N	460.538	2.330	0	40	JEAB	
Cc1cccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)c1	408622341	CAXYLUXECQDOEY-UHFFFAOYSA-N	451.976	2.292	0	40	JEAB	
Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	409392236	QLJPACUKLCQYBO-UHFFFAOYSA-N	489.575	2.138	0	40	JEAB	
CS(=O)(=O)NCC(=O)N1CCC[C@@]2(CCCCCOc3ccc(Cl)cc3C(=O)NC2)C1	643559078	KZRMUBBCCXEYQC-OAQYLSRUSA-N	472.007	2.181	0	40	JEAB	
CC(C)[C@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	2037879910	XBSANFHRUUCCSU-MOPGFXCFSA-N	461.946	2.244	0	40	JEAB	
CNC(=O)CN1CC2(CCN(Cc3cccc(OC)c3)CC2)COc2ccccc2S1(=O)=O	2055793586	ZQVIIVXNNVZDHT-UHFFFAOYSA-N	473.595	2.107	0	40	JEAB	
O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2	2056226054	JAKDKZXNKWWPCZ-BEFAXECRSA-N	460.403	2.383	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@H]1c1cc(OC)ccc1OC	2444071	IROLJLGEGYUBOW-HXUWFJFHSA-N	463.490	2.485	0	40	JEAB	
COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc(Cl)cc4)CO[C@H]23)cc1	4235640	YQSHOISUJKXBEG-WJFTUGDTSA-N	468.915	2.410	0	40	JEAB	biogenic,in-vitro
COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O	8592184	NVSLXDTXIFRMCG-UHFFFAOYSA-N	499.405	2.387	0	40	JEAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1	8715394	CDWSLUXWKWBVEI-OAHLLOKOSA-N	477.564	2.033	0	40	JEAB	
CCCn1c(COC(=O)c2ccccc2-n2cnnn2)nc2cc(S(=O)(=O)N(C)C)ccc21	8720014	GIMVWEAODSGGBH-UHFFFAOYSA-N	469.527	2.029	0	40	JEAB	
CCn1c(CN2CCCCCC2=O)nnc1SCCOc1ccc(S(N)(=O)=O)cc1	8735966	CBUGVTBBKJTVBV-UHFFFAOYSA-N	453.590	2.019	0	40	JEAB	
CN(CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)S(=O)(=O)c1ccc2ccccc2c1	8860860	OTQPUAOBUPZUAF-VWLOTQADSA-N	494.573	2.435	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	9253790	MXCHQKKLACZACZ-UHFFFAOYSA-N	491.635	2.067	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	9438545	LVGFWLWDUZRJPB-UHFFFAOYSA-N	497.982	2.298	0	40	JEAB	
CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1	9535900	HQFGYDFBZBYUCV-UHFFFAOYSA-N	468.539	2.374	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)C1	10248899	PLFDKSLLBOASJI-HZPDHXFCSA-N	495.613	2.064	0	40	JEAB	
Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@@H](c1ccco1)N1CCCC1	11998040	GPXPVPAZVZTABA-AEFFLSMTSA-N	481.596	2.016	0	40	JEAB	
O=C(CSc1nnc(-c2cccnc2)o1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	12551226	FUJBVSWVYNJHBN-UHFFFAOYSA-N	479.971	2.410	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)COC(=O)CSCc1cc(=O)n2ccsc2n1	12985864	IMBOALRKUBQPQP-UHFFFAOYSA-N	461.521	2.348	0	40	JEAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O	13057606	QIIARVAEEAILGW-WQRHYEAKSA-N	452.467	2.457	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	13688654	APENTGDNMVHDHE-UHFFFAOYSA-N	451.570	2.039	0	40	JEAB	
CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(C(=O)c2ccco2)CC1	13769042	SBDQDGOFASZNQL-UHFFFAOYSA-N	484.509	2.351	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1	14250643	SRECZWLJVMQDKV-UHFFFAOYSA-N	496.574	2.115	0	40	JEAB	
COc1ccccc1-n1ncc2c(O)nc(SCC(=O)Nc3ccc(C(N)=O)cc3)nc21	16974267	UUZAAJIGBBQZNQ-UHFFFAOYSA-N	450.480	2.359	0	40	JEAB	
Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1C	17052481	DLIOSTLZQUJVAK-UHFFFAOYSA-N	453.564	2.285	0	40	JEAB	
CCn1c(=O)n(CCC(=O)Nc2ccc(S(=O)(=O)N[C@H](C)COC)cc2)c2ccccc21	21974172	CLEKGCPROGUJSL-MRXNPFEDSA-N	460.556	2.165	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(OC)cc1	22577317	HKLXYKNDSISFSF-YADHBBJMSA-N	466.538	2.232	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(SCCN3C(=O)c4ccccc4C3=O)nc(C(C)C)nc21	32738750	YYROYPCIYPSFJE-UHFFFAOYSA-N	467.551	2.412	0	40	JEAB	
O=C(CNS(=O)(=O)c1c(F)cc(F)cc1Br)OCCn1c(=O)oc2ccccc21	40072524	QIYZUYQRPYFNNN-UHFFFAOYSA-N	491.266	2.157	0	40	JEAB	
Cn1c(=O)n(CCC(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ccccc21	40155990	KXLXDLMOHXMCCR-UHFFFAOYSA-N	456.930	2.133	0	40	JEAB	
COc1cc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)ccc1N1CCCCS1(=O)=O	40288571	KJDFANWVMNHMOO-UHFFFAOYSA-N	470.551	2.404	0	40	JEAB	
CCN1CCN(CCCCNC(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1	58175425	KOGLVHBXVSRTIN-UHFFFAOYSA-N	486.082	2.210	0	40	JEAB	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(O)cc1)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(c4ccc(O)cc4)C(=O)[C@@H]3[C@H]12	100485710	OBHDAQCTNRIIMV-HADRDDKBSA-N	456.454	2.071	0	40	JEAB	
CS(=O)(=O)N1CCC[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2C[C@H]2CCCO2)C1	102652060	DBZXEKDQUDCTNF-SJLPKXTDSA-N	479.628	2.327	0	40	JEAB	
CCOC(=O)[C@@H]1[C@H](c2ccccc2I)NC(=O)N[C@@]1(O)C(F)(F)F	106213357	PREGPYDFWYVQHQ-KWBADKCTSA-N	458.174	2.075	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223212214	XQXQCGFOFQOUNE-GOSISDBHSA-N	453.511	2.284	0	40	JEAB	
COC(=O)c1ccc(C)c(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	223542493	SCXROGHPXQELJO-UHFFFAOYSA-N	476.551	2.382	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223665533	VPDZLTBGBJESBK-SFHVURJKSA-N	489.594	2.086	0	40	JEAB	
CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21	225724018	VCQVKAJSEINNAX-UHFFFAOYSA-N	497.620	2.295	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1OC	226056739	QRUULCCJUVYSJC-UHFFFAOYSA-N	472.523	2.022	0	40	JEAB	
CCOc1cc(CN2C[C@H](O)[C@@H](N(C)Cc3ccc(OC)cc3)C2)ccc1OCCN1CCOCC1	585274195	UJFBEHPVYRMFBK-UIOOFZCWSA-N	499.652	2.482	0	40	JEAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccncn2)CC(=O)N1	643559598	ZNVQYHSNQJYLMB-IBGZPJMESA-N	473.961	2.316	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	3421440	XBYUDMNELQXFDJ-QHCPKHFHSA-N	453.520	2.047	0	40	JEAB	
O=S(=O)(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccccc3)CO[C@H]12)c1ccc2ccccc2c1	4259588	KOKHTCRLWWSNQK-FNAHDJPLSA-N	463.519	2.179	0	40	JEAB	biogenic,in-vitro
O=C(CSc1nncn1-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9284175	GSDMMGDTISPJDS-UHFFFAOYSA-N	459.553	2.019	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NC3CCCCC3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	9382405	LAUNMVKPAGKJBV-UHFFFAOYSA-N	457.531	2.374	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O	9389402	UNERTQLFKHQDAT-QHCPKHFHSA-N	496.911	2.488	0	40	JEAB	
Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)oc(C)c12	9429076	ZIQKKNYFDXEPCZ-UHFFFAOYSA-N	499.528	2.420	0	40	JEAB	
O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(F)c(F)c1F	9545811	UEFPYYCPPWYNHZ-UHFFFAOYSA-N	455.458	2.260	0	40	JEAB	
COc1ccc(Nc2nnc(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)s2)cc1	9579889	IWUYIYDQSGGXFL-UHFFFAOYSA-N	458.525	2.219	0	40	JEAB	
O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccccc1C(=O)NC1CCCC1	9672561	YTMQYLRNGHKRFQ-DEOSSOPVSA-N	492.576	2.424	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCC(c2ccccc2)=N1	9884320	HELHHCMWNDLYAZ-IWAYRVGRSA-N	490.969	2.398	0	40	JEAB	
O=C(CN1C(=O)COc2ccccc2C1=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	11614801	BRITZKOLYLBWHV-UHFFFAOYSA-N	456.520	2.495	0	40	JEAB	
COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCN2CCOCC2)cc1	12470015	YSQSMBWIVUQUSF-JOCHJYFZSA-N	498.605	2.367	0	40	JEAB	
Cc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc(=O)c2c1	12568976	LATMPHFTLMPDIY-UHFFFAOYSA-N	484.530	2.409	0	40	JEAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1	12569352	NRBPIINGAZXZBV-QGZVFWFLSA-N	470.551	2.043	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)C(C)C)cc1	12811236	FSMMSEYFSQPMFH-FCHUYYIVSA-N	474.579	2.441	0	40	JEAB	
Cc1ccc(CN2C[C@H](C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)CC2=O)cc1	12984533	TWILVRGPFOHWFX-JOCHJYFZSA-N	469.607	2.493	0	40	JEAB	
CC1(C)Cc2c(sc3c2c2nc(Cc4ccccc4)nn2c(=O)n3CC(=O)N2CCOCC2)CO1	13692150	HLKXWBNVSUNXOK-UHFFFAOYSA-N	493.589	2.407	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN([C@H](C(=O)NC3CC3)c3ccccc3)CC2)cc1	14252883	FJNBWWMVXJBZEA-NRFANRHFSA-N	456.568	2.004	0	40	JEAB	
Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)ccc1F	19797178	GIIOHVYOXYGJNX-SFTDATJTSA-N	450.557	2.387	0	40	JEAB	
Cc1ccccc1CN1CCN(CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)CC1	23248979	MCJITJYBQXKARL-AREMUKBSSA-N	463.582	2.087	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O[C@@H](C)C(=O)OC)c(OC)c3)C2=O)o1	34721399	SLBCLKQISAYZQX-ZENNRRHLSA-N	458.423	2.108	0	40	JEAB	
O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(C/C=C/c2ccccc2)CC1	36593634	PKNSMEYNPVFDCL-HXRGIAOBSA-N	476.533	2.288	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)o2)cc1	36693568	ZHHFXDJOVIGHDK-UHFFFAOYSA-N	496.542	2.319	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	44841484	UXWXADLHWICJDV-HDICACEKSA-N	454.508	2.162	0	40	JEAB	
COc1ccc(C)cc1-n1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	60106572	YWDVBCVRNAXUGT-UHFFFAOYSA-N	470.551	2.140	0	40	JEAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)NCCc2ccccc2)c1	71772516	ZZHARZYATALQKU-SFHVURJKSA-N	468.579	2.319	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222856954	TUEFERYLXSVOBG-LJQANCHMSA-N	490.626	2.088	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1	225008948	IOLMMCUXOUCWSG-UHFFFAOYSA-N	458.584	2.020	0	40	JEAB	
O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3ccccc3OC(F)(F)F)[C@@H](O)[C@H]2O1)N1CCC(F)(F)C1	225518353	JQVBYFWNEOFXHP-ZLJHSHKTSA-N	480.430	2.218	0	40	JEAB	biogenic,in-vitro
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225710291	QUNFPRFHCMSCFY-LJQANCHMSA-N	457.552	2.163	0	40	JEAB	
COc1cc(CN(C)C(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc(OC)c1OC	226062202	WBERAGPJUPMLDZ-UHFFFAOYSA-N	454.520	2.272	0	40	JEAB	
NC(=O)c1cnn2c([C@H]3CCCCN3C(=O)CCN3C(=O)COc4ccc(Cl)cc43)ccnc12	257207213	BGUWEWFKLXAONT-MRXNPFEDSA-N	482.928	2.351	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1	408658413	KVJCVQUANXCQQN-HNNXBMFYSA-N	456.451	2.025	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCC[C@H](N3CCNC3=O)C2)c1	623364249	FMGSAISPZOEWDD-GOTSBHOMSA-N	496.633	2.435	0	40	JEAB	
CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)CNS(C)(=O)=O)CC2	643563625	GZSAIFVCEZTIDQ-UHFFFAOYSA-N	479.643	2.188	0	40	JEAB	
CNCCCN(C)c1ccc(CCCOc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1	1772715240	DYIPUJAHKFZKFO-OAQYLSRUSA-N	492.576	2.145	0	40	JEAB	
COc1cc(-c2nc3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n3n2)cc(OC)c1OC	2336002	TYCAVKHVFFRLOW-NVMNQCDNSA-N	453.476	2.317	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)C2)cc1	6161885	VJGQGNNSCZWGAN-GOSISDBHSA-N	494.577	2.448	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3NC(=O)C1(C)C)c(=O)n2Cc1ccccc1	9128120	SICWZYDDBJSNQN-UHFFFAOYSA-N	486.532	2.192	0	40	JEAB	
CCN1C(=O)[C@H](NC(=O)C(=O)N2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc21	9134647	XUOMAYYAUYQIRE-HXUWFJFHSA-N	485.382	2.317	0	40	JEAB	
Cc1cc(C)c(NC(=O)CNC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)c(C)c1	9834290	OZAWHXXONMJJMP-IBGZPJMESA-N	459.568	2.438	0	40	JEAB	
O=C1NC(=O)c2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)ccc21	10186912	BQDAWARBPOUSSC-UHFFFAOYSA-N	453.929	2.325	0	40	JEAB	
COc1cc(Br)c(CCNC(=O)c2ccccc2CN2C(=O)CNC2=O)cc1OC	10205844	BUHZIPIWIHVHRH-UHFFFAOYSA-N	476.327	2.491	0	40	JEAB	
O=C(NCc1ccccc1)C1CCN(CC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)CC1	12810058	RERAFODWMGYQDN-NRFANRHFSA-N	489.663	2.292	0	40	JEAB	
Nn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2scc(-c3ccccc3)c2c1=O	14356565	SEKAOOLHVWEZQO-UHFFFAOYSA-N	487.588	2.217	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	19096244	MUISEDDLYDSUBJ-LBPRGKRZSA-N	467.523	2.303	0	40	JEAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	19529474	KVLSWAOUJDUDDR-UKDJSQQHSA-N	468.506	2.484	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(C)CC2)cc1Cl	22248160	JIJAKCJTHGIBHB-HXUWFJFHSA-N	466.003	2.402	0	40	JEAB	
COc1ccc2oc(C(=O)OCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)c2c1	24749465	VFKFHDKGGDRHFH-UHFFFAOYSA-N	492.488	2.050	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1	24988899	JXCZGIIXXAVOCD-HNNXBMFYSA-N	459.471	2.472	0	40	JEAB	
O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCOCC3)sc21)NCc1ccc(F)cc1	32615704	HFXBLTUZRHVUCU-UHFFFAOYSA-N	469.498	2.405	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)OC(C)C)c(OC)c3)C2=O)o1	34721391	DNVCVDOXGWBVAS-SXGWCWSVSA-N	472.450	2.498	0	40	JEAB	
Cc1cc(C)n2nc(C(=O)N3CCN(CC(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)nc2n1	34887561	BJCJAKPKXYTNEH-UHFFFAOYSA-N	477.447	2.036	0	40	JEAB	
O=C(c1ccccc1Cl)N1CCN(CC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)CC1	35362747	DGENSPGOCRFWIH-QGZVFWFLSA-N	496.054	2.375	0	40	JEAB	
CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(F)c(NC(=O)CCN3CCOCC3)c2)c1	36393416	AQFOQVRXHBXXCJ-UHFFFAOYSA-N	463.531	2.283	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3sccc32)C1	67694788	JXVNHJIFDXQYGW-KRWDZBQOSA-N	485.562	2.083	0	40	JEAB	
CC(C)(C)OC(=O)[C@@H]1CC(C(=O)NCCC(=O)NCc2cccnc2)=NN1c1ccccc1	95947888	MEEJOBHMDFKOHE-FQEVSTJZSA-N	451.527	2.181	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1C(=O)N1CCOCC1	224034056	RBJAHDQOEHQHGT-UHFFFAOYSA-N	454.932	2.178	0	40	JEAB	
CC[C@H](Oc1ccccc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224475064	SPIACRBYBKCASE-NRFANRHFSA-N	462.568	2.369	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225199442	WUOFAGCWHWOFLL-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1	225944195	QDXQXXNQOQPEAY-GOSISDBHSA-N	457.549	2.004	0	40	JEAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC(C)C)cc2)cc(C(=O)OC)c1	408586715	BLSFSBANTRLSSE-CQSZACIVSA-N	478.523	2.353	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)CC1	409150005	XZQNGNPRIGMRMM-SFHVURJKSA-N	475.567	2.406	0	40	JEAB	
COc1ccc(NC(SCC(=O)NCc2ccco2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	409376441	YBGQXXTWFPEEJG-UHFFFAOYSA-N	458.496	2.012	0	40	JEAB	
CC(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)C(C)C	8756241	DCEZYJYEXIXZIT-INIZCTEOSA-N	480.812	2.096	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	9290871	OOBCEOGPOBAUTE-VXKWHMMOSA-N	496.564	2.241	0	40	JEAB	
CC(=O)N1C[C@@H](C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)Oc2ccccc21	9337040	OLKYNCACNQDIIP-QFIPXVFZSA-N	493.951	2.349	0	40	JEAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O	9603425	WVNZBPCWZINLLG-QGZVFWFLSA-N	464.522	2.349	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@]12C(=O)N(CC(C)C)c1ccccc12	9742889	RRDQFYUVLAQLSG-CRYYWNKWSA-N	493.560	2.360	0	40	JEAB	
NC(=O)[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2O1	9765214	ZMHWSOYDYUVJKP-QFIPXVFZSA-N	463.515	2.331	0	40	JEAB	
O=C(NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21)c1ccc2c(c1)OCO2	9823271	YNBDYWVBUYMFJA-UHFFFAOYSA-N	451.870	2.453	0	40	JEAB	
CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(C(=O)OC)Nc3nnnn32)ccc1O	10232197	NQWSBQIUTNYJKP-GOSISDBHSA-N	466.410	2.011	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCOCC4)nc3)CC2)cc1C	11129206	KQWLSUFOXGKUPH-UHFFFAOYSA-N	472.611	2.252	0	40	JEAB	
O=C(NCc1ccc(Cn2cccn2)cc1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	12626477	DJYQFVVKNZVARX-HXUWFJFHSA-N	463.563	2.409	0	40	JEAB	
COc1ccccc1N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1=O	13145829	XHLJWRJTNOKUHQ-CQSZACIVSA-N	483.999	2.296	0	40	JEAB	
CCC(C)(C)NC(=O)[C@@H](C(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13150932	HMYUXCCERJZZDY-WIYYLYMNSA-N	467.632	2.302	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(F)c(F)c1	13847362	AKTDXOHNGBQBTA-HNNXBMFYSA-N	467.494	2.278	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(S(C)(=O)=O)cc1	15197463	KQHXMXUDWJKJOH-AWEZNQCLSA-N	456.611	2.430	0	40	JEAB	
CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1	19961879	GDMVXUYLRKZLQF-QHCPKHFHSA-N	498.027	2.380	0	40	JEAB	
CCOc1cccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	22427709	RQIBOLNCJQBAKR-OAHLLOKOSA-N	454.570	2.132	0	40	JEAB	
CN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	23221510	DATKPKBBQXMASR-UHFFFAOYSA-N	472.972	2.238	0	40	JEAB	
CC(=O)Nc1nc(COC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)cs1	32936163	BGJRADWNNWHFJL-AWEZNQCLSA-N	469.570	2.153	0	40	JEAB	
CC(=O)N[C@H](CC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1	32985921	KXHRCTXEUWGRMJ-OAQYLSRUSA-N	477.565	2.424	0	40	JEAB	
O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	37210669	JAYRYVROGNFHCS-DEOSSOPVSA-N	486.569	2.263	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(C(=O)c4cccc(S(=O)(=O)NC5CC5)c4)CC3)n2)cc1	40037673	QYDWDVDZEOLTHG-UHFFFAOYSA-N	497.577	2.144	0	40	JEAB	
CCCSc1ncc(Br)c(C(=O)N[C@H](CCSC)C(=O)NCCC(=O)OC)n1	46086227	QDHKWUWOIHBJQH-GFCCVEGCSA-N	493.449	2.272	0	40	JEAB	
O=C(CNC(=O)c1ccccc1I)Nc1cc(C(F)(F)F)c[nH]c1=O	68727978	ZRFIQPGRJRUXNH-UHFFFAOYSA-N	465.169	2.367	0	40	JEAB	
O=C(CN1CCN(C(=O)Cn2ncc(Cl)c(Cl)c2=O)CC1)Nc1ccccc1C(F)(F)F	68750700	LWISDOQJYBDXNV-UHFFFAOYSA-N	492.285	2.352	0	40	JEAB	
O=c1c(CN2CCN(c3ccc(F)cc3)CC2)coc(O)c1CN1CCN(C2CCOCC2)CC1	101374010	JKDQBCPBWORJIW-UHFFFAOYSA-N	486.588	2.103	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	102318731	SCLJDCVGHJFJAL-WVZRZZCNSA-N	469.538	2.066	0	40	JEAB	
Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NCCSc1ncn[nH]1	222803796	RFJUOMIQZUIAFM-UHFFFAOYSA-N	465.532	2.340	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223396012	OKFWNFCAMZYDBJ-FQEVSTJZSA-N	465.547	2.154	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223586690	DIGNYOSMYINUCX-KRWDZBQOSA-N	457.552	2.083	0	40	JEAB	
CCc1ccccc1O[C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224474564	VKBUWPCGZCLSGG-SFHVURJKSA-N	462.568	2.232	0	40	JEAB	
CN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1	408590337	GCDFCNMTOZZSQL-IBGZPJMESA-N	466.401	2.113	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC	504170582	MWFVGEUONIDNNX-MPWBWRNSSA-N	461.518	2.173	0	40	JEAB	biogenic
O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(c2ccccn2)CC1	3361552	GJUZEPDVPURTJO-UHFFFAOYSA-N	478.534	2.014	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@H]1c1ccc(OC)c(OC)c1OC	4082596	KTIPZZPYGNRLOR-LJQANCHMSA-N	493.516	2.493	0	40	JEAB	
O=C(NCc1nnc2ccccn12)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	9114540	DYGAELVKCPDJTD-UHFFFAOYSA-N	469.354	2.252	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCc1cc2c(cc1Br)OCCO2	9551082	ZGUBMRTYHGQGRI-UHFFFAOYSA-N	481.324	2.392	0	40	JEAB	
Cn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2sc3c(c2c1=O)CCCC3	9562395	GBTGPJBBWNCULO-UHFFFAOYSA-N	464.594	2.252	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O	9877071	DRPFBPGZPGQKDU-QHCPKHFHSA-N	455.536	2.439	0	40	JEAB	
CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12	11866973	TUQRAKNQXONODX-YLNNLZOCSA-N	456.539	2.393	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1	12781378	UAHOJVCBMPLDPM-FQEVSTJZSA-N	454.552	2.433	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cccc(OC)c1OC)N1CCN(c2ccc(F)cc2)CC1	13504313	WBPWIGXOFWVJAG-OAQYLSRUSA-N	456.522	2.387	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1	14671229	GBCWDTCZBWVWTQ-OAHLLOKOSA-N	498.554	2.012	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	16025238	PZBBIBNGFNMMLT-CQAGSAPUSA-N	476.508	2.307	0	40	JEAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCOCC3)cc2c1	19563422	WSGXWFVMUCAIDT-OAQYLSRUSA-N	450.474	2.132	0	40	JEAB	
CCOC(=O)c1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)ccc1Cl	19799020	XNGCYSYRNKPHTN-UHFFFAOYSA-N	453.952	2.208	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc(C(=O)OC)c1	19868905	LLXYYYQSBHQOCU-CYBMUJFWSA-N	466.537	2.361	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cc(C(=O)OC)c(C)o2)CC1	23486281	VYIHITPNCSOBIH-UHFFFAOYSA-N	479.507	2.305	0	40	JEAB	
Cc1ccc([C@@]2(C)NC(=O)N(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)C2=O)cc1	23872966	VXVPOJUKFXOERE-HSZRJFAPSA-N	474.558	2.255	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	24613138	KEAOSSHUGWXSLW-UHFFFAOYSA-N	489.569	2.479	0	40	JEAB	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1	24781309	YGXXWAHWAVPRHB-NRFANRHFSA-N	463.542	2.262	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	24828536	YQEMYHJYCKWGNM-BRWVUGGUSA-N	478.571	2.446	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H](c2ccccc2)N2CCOCC2)c1	30696916	BTMAEVOFKRQGBM-FQEVSTJZSA-N	451.976	2.394	0	40	JEAB	
CN1CCN(Cc2ccccc2CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1	32915607	JAOZODLPHLGMKW-JOCHJYFZSA-N	488.629	2.290	0	40	JEAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccco3)nnc12	33169992	SYKMANMXVXVPJI-OAHLLOKOSA-N	482.566	2.351	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1	33939893	ZHPYJZZZKXKBRN-GKLLFLKISA-N	458.559	2.423	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3O[C@@H](C)C(=O)OC)C2=O)o1	34718787	ZNWLRQZCOZULJR-GPILYODUSA-N	473.394	2.008	0	40	JEAB	
NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	35488996	SFBIRUCTHSVKHI-QFIPXVFZSA-N	470.595	2.102	0	40	JEAB	
COc1ccc2[nH]cc(CCNS(=O)(=O)c3c4c(c(OC)c5c3OCO5)CN(C)CC4)c2c1	40308936	KGFFSANODKCYEW-UHFFFAOYSA-N	473.551	2.423	0	40	JEAB	biogenic
O=C(O)Cn1nnc(-c2nnc(N3CCC(Oc4cc(F)ccc4Br)CC3)s2)n1	43195877	SVTBUTPWEOUGGT-UHFFFAOYSA-N	484.311	2.226	0	40	JEAB	
Cc1ccc(Cn2c(CN3CCN(c4ccc(F)cc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	57010881	NVVRBBNEIMBSSU-UHFFFAOYSA-N	476.556	2.252	0	40	JEAB	
CC(C)(C)OC(=O)N1CCN(C(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)CC1	72329674	AAIHAUPJQAHEIM-UHFFFAOYSA-N	468.514	2.142	0	40	JEAB	
C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	108848445	RLBJMXHHBOVXJW-IMBTUZDBSA-N	480.583	2.332	0	40	JEAB	
COC[C@@H](C)Nc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O	217625188	YFUHCUHMVPLXSX-CQSZACIVSA-N	452.529	2.370	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223869236	QDVGXZTWIQVCFM-MRXNPFEDSA-N	493.557	2.264	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1cccc(CN2CCCC2)c1	224629048	ZJDYPTVRXQTITN-UHFFFAOYSA-N	470.639	2.457	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(C)n[nH]3)C2)cc1C	260743124	NVKYBWUQUCKMSQ-INIZCTEOSA-N	467.617	2.129	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1	409005223	SKVDZSFNBCBXMH-UHFFFAOYSA-N	459.568	2.487	0	40	JEAB	
Cc1ccc2c(c1)c(=O)n(C)c1nnc(CN3C(=O)C(=O)N(C45CC6CC(CC(C6)C4)C5)C3=O)n21	514433997	GZQLDXIEDHEKDP-UHFFFAOYSA-N	474.521	2.149	0	40	JEAB	
CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	2654203	OUGRJWZWEFTPTQ-UHFFFAOYSA-N	491.522	2.040	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1	4092406	XFCCITLYTFAMGK-BWKNWUBXSA-N	498.580	2.320	0	40	JEAB	
O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)NC(=O)Nc1ccc2c(c1)OCCO2	8710483	HAKWSTZKNOTHIY-UHFFFAOYSA-N	478.552	2.078	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C	8965811	RJYQBZPCHIDACT-GFCCVEGCSA-N	459.553	2.077	0	40	JEAB	
CCN(C(=O)CN1C(=O)N[C@@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O)[C@H]1CCS(=O)(=O)C1	8966278	SUAQWEITONNLQL-OFVILXPXSA-N	483.590	2.134	0	40	JEAB	
CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@H](CCSC)C(=O)O	9130477	MIKFUZQYDKCDIJ-LSDHHAIUSA-N	465.601	2.010	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C(F)(F)F)n2C)c1	9390530	GMJWJLUBJXVJPK-UHFFFAOYSA-N	457.887	2.468	0	40	JEAB	
CCCCn1c(N)c(N(C)C(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c(=O)[nH]c1=O	9647963	BYSDPGGNYWOQDC-UHFFFAOYSA-N	494.577	2.329	0	40	JEAB	
CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9783674	BKLXVRMLOCNASY-QFIPXVFZSA-N	497.573	2.255	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1	9961172	RZFRJTBDCUZOHM-BZZOAKBMSA-N	498.586	2.006	0	40	JEAB	
Cc1ccc(OCC(=O)N2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1	11666184	LTRSHVHCQQRZOQ-UHFFFAOYSA-N	485.544	2.348	0	40	JEAB	
CC(=O)N(c1ccccc1)c1nc(COC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cs1	12550516	PLZJBFZTSMLKEX-UHFFFAOYSA-N	496.549	2.098	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NCCc2c[nH]c3ccccc23)C1=O	12567419	IWGUOKIUEMITIQ-VWLOTQADSA-N	462.506	2.455	0	40	JEAB	
C[C@@H]1CN(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@@H](C)O1	12765706	UKVWFXOCFMPDIN-RTBURBONSA-N	463.644	2.192	0	40	JEAB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	12864450	BNSYMYAJEYRTLS-YWZLYKJASA-N	486.569	2.432	0	40	JEAB	biogenic
O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	12867824	QCXDZFIPZHUASS-UHFFFAOYSA-N	469.922	2.259	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N(C)Cc1ccccc1	13692590	RKNCUWHDRLYNFO-UHFFFAOYSA-N	452.554	2.219	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NCC1(NS(C)(=O)=O)CCCCC1	14246881	NSNABVJPIHNRLH-UHFFFAOYSA-N	493.651	2.455	0	40	JEAB	
O=C(CSc1nc(O)cc(=O)n1C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	16032701	DRHFPYBNAQZHFJ-JKSUJKDBSA-N	456.568	2.354	0	40	JEAB	
CC(=O)N1CCc2cc(S(=O)(=O)NC[C@H](c3cccnc3)S(=O)(=O)c3ccccc3)ccc21	19797329	IPLNQRNXRCYGBP-HSZRJFAPSA-N	485.587	2.484	0	40	JEAB	
COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccco1	19818162	BDRJULIGYSVTSN-IRXDYDNUSA-N	450.417	2.437	0	40	JEAB	
CC(=O)c1cccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)c1	21817396	OPDGTAOECVHBFE-FQEVSTJZSA-N	475.954	2.181	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1	22186656	CDUWTFZMGNVRJZ-UHFFFAOYSA-N	482.610	2.338	0	40	JEAB	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)C1CCN(c2ccc3nncn3n2)CC1	30549576	NFWZXDFVLJJNTJ-MRXNPFEDSA-N	459.510	2.109	0	40	JEAB	
Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N(C)C(=O)Cc2ccc(Cl)cc2)cc1	31773304	WQUFCHSDSUJCDF-OALUTQOASA-N	455.985	2.289	0	40	JEAB	
Cn1c(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)nnc1[C@H]1CCS(=O)(=O)C1	32777875	UAMIWIMEKRPMSW-DZGCQCFKSA-N	475.552	2.373	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCCN3CCCC[C@@H]3C)CC2=O)cc1	32931448	MONODNKMOZLKNB-RBUKOAKNSA-N	464.632	2.061	0	40	JEAB	
CSc1ccccc1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1	32964044	KVOPCNSSQHUGPU-UHFFFAOYSA-N	476.624	2.055	0	40	JEAB	
COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1NS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C	36644278	XAJFKQLJZKAPML-ZDPZECHZSA-N	498.623	2.150	0	40	JEAB	
CCN1CCC[C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)C1	58048989	ZKOLQRWYSSSLCD-AWEZNQCLSA-N	464.415	2.476	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	59418492	XNUAXLUVDFJUSL-USUABIMMSA-N	467.547	2.466	0	40	JEAB	
Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC[C@@H]5CCCO5)CC4)c3CO2)cc1	97161427	XBYJZMZWNSVBLS-PZJWPPBQSA-N	453.543	2.005	0	40	JEAB	
CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@H]3[C@H]12	101413011	SFLPJKJIDMHNMB-VKJFTORMSA-N	466.471	2.261	0	40	JEAB	
CCOC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	101452046	XMLXGBKNGMFWHC-GIRPNKPCSA-N	475.545	2.288	0	40	JEAB	
CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223399509	BZGVUCPFJIIBIX-HXUWFJFHSA-N	451.976	2.437	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223763798	VERJICVNZXUWAZ-HNNXBMFYSA-N	477.970	2.428	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224037151	BQZNDOVPJYPEGK-KRWDZBQOSA-N	494.589	2.001	0	40	JEAB	
Cc1ccccc1N(CCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)S(C)(=O)=O	225460253	FUZSCOYHPDOLBY-UHFFFAOYSA-N	479.624	2.074	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1	226071354	BROSJEZNZLTNRW-UHFFFAOYSA-N	456.524	2.403	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)C2)cc1	260912153	AJQIXMIHZPFKQD-AEFFLSMTSA-N	480.608	2.377	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4cccc(F)c4)C3)CC2)c1	585287658	QGQSAANMWACUGV-VWLOTQADSA-N	460.546	2.308	0	40	JEAB	
COC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)sc(C)c1C	4103178	CZVXSXRXPQCMSG-UHFFFAOYSA-N	479.584	2.210	0	40	JEAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)ccc1Cl	9119791	IIBGHPZLEHJZEU-UHFFFAOYSA-N	452.949	2.297	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C1=O	9470737	RUFQHYOGXPRFNZ-VWLOTQADSA-N	450.514	2.430	0	40	JEAB	
C[C@H]1Cc2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2N1S(C)(=O)=O	9501652	AYSRQJCHVUJHSG-INIZCTEOSA-N	495.598	2.073	0	40	JEAB	
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	9511233	BCUYOGLUGYJHKR-INIZCTEOSA-N	453.948	2.004	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1	9616230	YDZIUJNJKBBXDG-UHFFFAOYSA-N	487.578	2.349	0	40	JEAB	
COc1cc(OC)c(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1Cl	9674914	BWTZQRSECXVRDF-MSOLQXFVSA-N	461.837	2.428	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1	9806547	FNISRNHXGVFVBA-INIZCTEOSA-N	451.932	2.257	0	40	JEAB	
O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	9949058	WMDRQGPRFXXDFX-HXUWFJFHSA-N	454.552	2.272	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN(C(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)CC1	10374504	QYJRUBHPLQGNDW-UHFFFAOYSA-N	466.633	2.037	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1	12030789	LQDUVZLSVJYCMN-GOSISDBHSA-N	451.522	2.076	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	12371341	JSTPPTPAHRUDNT-UBPTVHNVSA-N	451.454	2.274	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1C(N)=O	12820386	PXCSOSUDOVKXTP-UHFFFAOYSA-N	476.942	2.184	0	40	JEAB	
O=C(Cn1c(=O)cnc2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	12974537	LBHBRXXJTZZTPU-UHFFFAOYSA-N	462.531	2.083	0	40	JEAB	
COc1ccc(Oc2c(C)oc3cc(OCC(=O)N4CCN(CCO)CC4)ccc3c2=O)cc1	13549609	KPFNUVYLRIYNSR-UHFFFAOYSA-N	468.506	2.418	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1	14168194	QFVPYBLUUMGQQC-KRWDZBQOSA-N	496.632	2.239	0	40	JEAB	
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16011468	UCWNZINQGKHXGV-QYUDBREXSA-N	487.343	2.180	0	40	JEAB	
COC(=O)c1ccc(CS(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1	20452390	YBVDKVQFCXFGOK-UHFFFAOYSA-N	468.553	2.208	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1S(=O)(=O)N1CCCC[C@H]1C	20992221	XVQOBPKHHUMVJV-GFCCVEGCSA-N	452.451	2.094	0	40	JEAB	
CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(Br)cc4)c(=O)c3s2)CC1	21886445	ZOUAPHAMCSCQIY-UHFFFAOYSA-N	477.388	2.396	0	40	JEAB	
CN1CCN(C2(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CCCCC2)CC1	22935445	DVKSHQXUOWWQCS-UHFFFAOYSA-N	480.650	2.293	0	40	JEAB	
C[C@@H](C(=O)NC(=O)NC(C)(C)C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	23365102	LITROVWOAJVOJH-AWEZNQCLSA-N	473.496	2.154	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1noc(-c2ccsc2)n1	25606741	FUVMBTFMDZIZRR-UHFFFAOYSA-N	465.509	2.185	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(F)c(F)c1F	25702889	CSRQKOWMVGBADP-UHFFFAOYSA-N	484.427	2.479	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc(C(=O)OC)c1	30942948	YZFCGODEPNZRMT-KRWDZBQOSA-N	482.898	2.079	0	40	JEAB	
COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Cl)cc1Cl)C(=O)OC	36576485	HTZWRPJBXAZPOU-PBHICJAKSA-N	455.298	2.478	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1	57415529	ZWEGINKNJUCQOM-HSZRJFAPSA-N	465.554	2.474	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1	67286769	JFKMJVNHASYLRA-OAQYLSRUSA-N	490.557	2.039	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)cc1OC	101363827	ZTKUTOGHUQFHBD-GPMSIDNRSA-N	468.487	2.190	0	40	JEAB	
CN1C(=O)N(C2CCCCC2)[C@@H]2O[C@@H]([C@H]3O[C@@H]4[C@@H](O3)N(C3CCCCC3)C(=O)N4C)O[C@@H]21	102754637	MGAMHFAZKYARCL-FZWBFHRNSA-N	450.536	2.437	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c1	138695640	DNBKNJSDXLXGLA-MRXNPFEDSA-N	457.870	2.218	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCCSc1ncn[nH]1	222779304	TVZWEQSCYCAPNK-UHFFFAOYSA-N	473.580	2.152	0	40	JEAB	
COc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1	224783137	DTKNXAOTLBHZPO-UHFFFAOYSA-N	459.568	2.162	0	40	JEAB	
CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@]1(O)CCCN(c2cnccn2)C1	257254716	KEJBKBWINFQJCR-RUZDIDTESA-N	453.587	2.331	0	40	JEAB	
COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2cccc(OCCN3CCOCC3)c2)cc1	257302063	SBFMKQWLKSBRNX-VWLOTQADSA-N	467.566	2.452	0	40	JEAB	
C[C@]1(c2ccc(CNC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)cc2)NC(=O)NC1=O	523841440	GMKFDWAEMBMCOW-RUZDIDTESA-N	489.509	2.048	0	40	JEAB	
CCc1cccc(C)c1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@H](C)O	3314649	FFFXOELLFRXPEF-XOBRGWDASA-N	468.959	2.420	0	40	JEAB	
C[C@H](OC(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9509982	OIQUIKGKMFHVAI-HNNXBMFYSA-N	466.943	2.474	0	40	JEAB	
COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3c(C)cc(C)cc3C)c2N)cc1OC	9678014	JBXHPUZACKDUDC-UHFFFAOYSA-N	466.542	2.414	0	40	JEAB	
O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cccs1	9744072	KSTDVSBZCLPBDZ-INIZCTEOSA-N	453.561	2.253	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1	9972007	XRNDKRSCEVPPLC-UHFFFAOYSA-N	483.612	2.439	0	40	JEAB	
COc1ccc(CNC(=O)CSC(Nc2ccccc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	9974389	BULNPRSSYCAXPM-UHFFFAOYSA-N	468.535	2.419	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	10063101	MUDFMQQTLUGCIY-IBGZPJMESA-N	479.537	2.232	0	40	JEAB	
COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccc(OC)c(OC)c2)n2nnnc2N1	10232306	KMYYFHUTZUXDKG-IBGZPJMESA-N	451.439	2.024	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	12472534	JNBALWWWDXOPCY-GFCCVEGCSA-N	471.514	2.324	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1	12525036	CNNFJUFFMYDVRV-UHFFFAOYSA-N	453.572	2.153	0	40	JEAB	
COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(N4CCOCC4)cc3)n2)cc1OC	12881646	KTVGVXIAIZMIJY-UHFFFAOYSA-N	450.495	2.403	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	12889416	YYAQHXKMSBPJQD-FQEVSTJZSA-N	473.457	2.243	0	40	JEAB	
COc1ccc(CC(=O)Nc2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1	13037981	RQNKFPIBBJGBFF-UHFFFAOYSA-N	462.524	2.059	0	40	JEAB	
C[C@@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	13163534	GVXORQMHGDHKPZ-HZPDHXFCSA-N	497.668	2.143	0	40	JEAB	
CCC[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503333	IGPWBSKWHJOVPF-JTHBVZDNSA-N	487.622	2.458	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCCc3cccc(F)c3)CC2)cc1	13609986	SXYSAEHCMCSNTE-UHFFFAOYSA-N	491.585	2.100	0	40	JEAB	
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	13986323	RTKMWCMVWHLGJW-UHFFFAOYSA-N	489.532	2.158	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1	14086797	BIBHGUKCQDCFEJ-RXVVDRJESA-N	499.699	2.326	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccccc2C)cc1	22829497	HTVVXXUIFBQBJO-UHFFFAOYSA-N	458.628	2.252	0	40	JEAB	
CCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1	22851411	HBHYRXDNAPUHQF-FQEVSTJZSA-N	456.518	2.060	0	40	JEAB	
CC(C)NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1	22851609	UPJRYDZYIWZMFR-FQEVSTJZSA-N	456.518	2.059	0	40	JEAB	
CCC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N[C@@H](C)c1ccc3c(c1)OCCO3)C2=O	23702105	FCRCHKZFAOZPRJ-AUQUDXJZSA-N	473.526	2.069	0	40	JEAB	
Cc1noc(CN2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)n1	26151744	NJAACQGLWPZTSL-UHFFFAOYSA-N	480.182	2.410	0	40	JEAB	
COc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(Br)cc4)sc3nc2=O)cc1	27021344	ZAANPYGDGOTRMY-GZTJUZNOSA-N	456.321	2.421	0	40	JEAB	
COc1cc(OC)cc([C@@H](NC(=O)CN(C)S(=O)(=O)c2cccs2)c2nccn2C)c1	29987296	IOBKTJAYWQICOL-LJQANCHMSA-N	464.569	2.025	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)Nc1nccs1	32124425	XPTGVMXJBQLPMN-XIKOKIGWSA-N	459.528	2.040	0	40	JEAB	biogenic
COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc(OC)c1	32664802	SFDRFNUPZYWFKY-UHFFFAOYSA-N	459.977	2.364	0	40	JEAB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O	32885520	PBEGVSKFWJODRT-HNNXBMFYSA-N	470.551	2.058	0	40	JEAB	
Cc1cc(C)c(NC(=O)Cn2nc3n(CCC(=O)NC(C)C)c(=O)c4ccccc4n3c2=O)c(C)c1	33291916	NCTCIMYQIQUZFR-UHFFFAOYSA-N	490.564	2.290	0	40	JEAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CC)CC)nnc12	33292158	HGGURMVUKVQPBE-HNNXBMFYSA-N	458.588	2.310	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCN(c2ncccn2)CC1	33618037	LBMYIXVGKPXGQD-UHFFFAOYSA-N	463.563	2.186	0	40	JEAB	
COC(=O)c1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccccc2OC)cc1	34720608	XKQWDLXACSEYJQ-UHFFFAOYSA-N	459.462	2.138	0	40	JEAB	
O=C1CCC(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)=NN1[C@H]1CCS(=O)(=O)C1	36394318	YYQAWNWWGYOPCN-ORAYPTAESA-N	463.606	2.449	0	40	JEAB	
Cc1nc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c2cnn(C)c2n1	40154932	PUMOZBIZECDCCB-UHFFFAOYSA-N	457.379	2.007	0	40	JEAB	
O=C(CCCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)NC[C@@H]1CCCN2CCCC[C@H]12	205690639	WRIRMGCYTGRDFK-FNAHDJPLSA-N	454.615	2.345	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)ccc1OC	222924605	GMPUZZLUIOMXMZ-IBGZPJMESA-N	462.524	2.307	0	40	JEAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224094470	LVKWKRGVNSRGGX-GOSISDBHSA-N	489.594	2.371	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(CN4CCCC4)cc3)c2)CC1	224507399	VYFXIPJYJQQJLO-UHFFFAOYSA-N	456.612	2.149	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1	409263499	NAOVREHWNKKLSM-UHFFFAOYSA-N	484.914	2.327	0	40	JEAB	
CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]12	504359524	JVUFOSHMFTXIFF-QSXDINTFSA-N	465.531	2.136	0	40	JEAB	biogenic
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cc2ccc(F)cc2)CCO1)N1CCOCC1	585283714	GWJLMIFQUZVIBK-VWLOTQADSA-N	474.504	2.433	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(F)c(F)c(F)c4)C3)CC2)c1	585287829	SWJSHXFEJWDYCY-DHLKQENFSA-N	496.526	2.321	0	40	JEAB	
CC(=O)N1CCN(Cc2ccc(OCCN(C)C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	2037931681	LOXORLSOWXWXHK-SANMLTNESA-N	455.599	2.410	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	2659692	IOXCOKBYUICSQW-ABAIWWIYSA-N	459.307	2.485	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCC(=O)NC(=O)NC(C)C)nc2c1	3454555	LKBHTNARSIXHIA-UHFFFAOYSA-N	454.508	2.499	0	40	JEAB	
COc1cc(C(=O)NC2CCN(Cc3nnnn3Cc3cccs3)CC2)cc(OC)c1OC	6552120	SVVRCNOVJMNANP-UHFFFAOYSA-N	472.571	2.203	0	40	JEAB	
Cc1ccc(-n2c(C)nnc2SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1	9208950	OLAYKACTCRENIQ-UHFFFAOYSA-N	476.562	2.350	0	40	JEAB	
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CCc2ccc(OC)cc2)cc1	9316144	RDDUMCRYMWOQQH-IBGZPJMESA-N	455.536	2.481	0	40	JEAB	
CCOC(=O)C1=C(CSc2nnc([C@@H]3COc4ccccc4O3)n2N)NC(=O)N[C@@H]1c1ccco1	9669687	JXCRPOKVIHFKAL-FUHWJXTLSA-N	498.521	2.061	0	40	JEAB	
COc1ccc(CC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCOCC1	9712127	ORFDKRAGNQLVBE-GOSISDBHSA-N	484.578	2.322	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c12	9797910	UHIUWDUTZNINTB-CQSZACIVSA-N	466.523	2.399	0	40	JEAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(COc3ccccc3F)n2N)c1	9980480	YSCSRFWOSQDTIW-UHFFFAOYSA-N	485.950	2.498	0	40	JEAB	
Cc1cc(NC(=O)CN(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)n(-c2ccccc2)n1	10216574	YLDBVZDNCPPMIQ-FQEVSTJZSA-N	470.599	2.424	0	40	JEAB	
COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3C)c2c1	11904130	LZHWDXPJPMGVGE-UHFFFAOYSA-N	491.591	2.381	0	40	JEAB	
C[C@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1	13095376	HFGOCWGTJKJBLM-RBUKOAKNSA-N	473.595	2.420	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1	14169747	YSCIIQGGKZOXKZ-UHFFFAOYSA-N	454.600	2.457	0	40	JEAB	
O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	17847140	HRDLQOIHPQVYPS-UHFFFAOYSA-N	477.892	2.195	0	40	JEAB	
COc1ccc([C@H](CC(=O)NCCCN2CCOCC2)N(C)S(=O)(=O)c2ccccc2)cc1	19936279	WSEGVZFDEJVXNL-QHCPKHFHSA-N	475.611	2.286	0	40	JEAB	
COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)N2CCN(c3ccc(F)cc3)CC2)=C1	20220000	NHKGIEFROCBWMT-UHFFFAOYSA-N	458.515	2.046	0	40	JEAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1	20664123	QHWPDGJEUBYWIA-UHFFFAOYSA-N	490.395	2.109	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(OC)c(OC)c2)cc1	22227626	BXKBZMQADSFVRX-UHFFFAOYSA-N	456.586	2.255	0	40	JEAB	
NC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CCCC2	22918895	QUTUVBCJOGCMHK-UHFFFAOYSA-N	456.568	2.211	0	40	JEAB	
CCOC(=O)C1=C(CN(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1	36021258	NKTHJFLVSHWDLJ-BTYIYWSLSA-N	472.567	2.198	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)CC1	38836260	VGSUHLJQDAOAHI-HXUWFJFHSA-N	465.959	2.224	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)C1	67219149	NMLUNBAXNUHLIX-QGZVFWFLSA-N	476.493	2.015	0	40	JEAB	
CC1CCC(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)CC1	67239555	FNIGZROOPOXRMP-UHFFFAOYSA-N	472.615	2.043	0	40	JEAB	
Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)[C@@H]2CC(=O)Nc1nc2ccccc2s1	102954351	KXMVMOSFDFSFOD-CQSZACIVSA-N	461.503	2.270	0	40	JEAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3C=CC=NN32)cc1	103513931	GKJAFZSRTUSKNQ-HLRQEUIKSA-N	459.458	2.063	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1cccc(CN2CCOCC2)c1	224754040	ZLHSDIKJLPVMAB-UHFFFAOYSA-N	475.611	2.027	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225001614	ITDQKLCIMQHXDF-UIFIKXQLSA-N	455.555	2.280	0	40	JEAB	
O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3c[nH]c4ccccc34)C2)C(=O)N1Cc1cccc(Cl)c1	225388759	XHWHBZOFFPBQJP-KNQAVFIVSA-N	464.953	2.380	0	40	JEAB	biogenic,in-vitro
COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1	225574585	DGRQIEJLEIITRK-UHFFFAOYSA-N	476.989	2.493	0	40	JEAB	
CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(C)cc1)S(C)(=O)=O	225776835	OWCZSBLFAMCNTF-ZDUSSCGKSA-N	458.587	2.295	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)c(Cl)c2)cc1	408587057	BDWOZFSIUSHWMM-UHFFFAOYSA-N	467.975	2.276	0	40	JEAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)cc4O)c(=O)n32)cc1OCC	408938964	STXJVCVLBNBDFM-PBDXZUMESA-N	496.541	2.227	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1	409388457	ITYICIWOWRWXFN-UHFFFAOYSA-N	489.575	2.485	0	40	JEAB	
COCC(=O)N1CCCN(C)CCN(C(=O)CCc2nnc(C(C)C)o2)Cc2ccccc21	643554231	DBSMRQJBVMCVFZ-UHFFFAOYSA-N	457.575	2.469	0	40	JEAB	
CC(=O)c1cc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)n[nH]1	2055785473	LMTYMHFEXBCBJS-CJFMBICVSA-N	459.506	2.045	0	40	JEAB	
CCn1cc(C(=O)NCCCN(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	1824535	XCJUVQIXUCPXMZ-UHFFFAOYSA-N	497.571	2.397	0	40	JEAB	
CCCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1	2261835	IMKRKWDEGYPHBC-STZFKDTASA-N	465.531	2.456	0	40	JEAB	
CCn1c(SCC(=O)NCCN2C(=O)CSC2=O)nc2sc3c(c2c1=O)CCCC3	2623621	GUNDKHNVWPHIHJ-UHFFFAOYSA-N	466.610	2.260	0	40	JEAB	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)NCc1ccc2c(c1)OCO2	3373270	JQSLLSZYICKMDD-UHFFFAOYSA-N	462.414	2.278	0	40	JEAB	
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	9120597	RWCGYHDEUCZIMU-UHFFFAOYSA-N	487.534	2.034	0	40	JEAB	
O=C(NC[C@H](c1ccco1)N1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9173463	MKHAUDRZFGKVRS-HXUWFJFHSA-N	489.594	2.405	0	40	JEAB	
Cn1c(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2ccccc21	9514334	NTLHDFKCQPONHB-UHFFFAOYSA-N	470.551	2.062	0	40	JEAB	
COC(=O)c1cc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc(C(=O)OC)c1	9545949	JXJQHAWLGCEAFZ-UHFFFAOYSA-N	461.423	2.081	0	40	JEAB	
C[C@@H]1CCC[C@@H](NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1C	9613411	ZNAFENUFCKFGAQ-ZPWIWWOASA-N	464.584	2.205	0	40	JEAB	
C[C@@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)Nc1ccc2c(c1)CCC2	9620207	ITQMGSPQORVBNX-OAHLLOKOSA-N	457.552	2.465	0	40	JEAB	
Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c1C(=O)O	9723060	ILTUMMHOYKAKMW-UHFFFAOYSA-N	486.955	2.182	0	40	JEAB	
C[C@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	11318034	QTGDLIISBSEXFG-INIZCTEOSA-N	494.591	2.449	0	40	JEAB	
Cn1c(=O)c2c(SCCCn3c(=O)[nH]c4ccccc43)nc(C(C)(C)C)nc2n(C)c1=O	12806262	ONYMEPXZXVDBFF-UHFFFAOYSA-N	454.556	2.150	0	40	JEAB	
CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(C)cc2)C(C)C)CC1	12878971	BGSHPHORJNSEKF-SFTDATJTSA-N	462.660	2.071	0	40	JEAB	biogenic
CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1	13033598	TVFRKPHUALYRON-UHFFFAOYSA-N	470.530	2.040	0	40	JEAB	
COc1cc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1	13131299	SSSNHJRNTUQYQM-UHFFFAOYSA-N	475.567	2.264	0	40	JEAB	
O=S1(=O)C[C@H](N2CCN(c3cccc(Cl)c3)CC2)[C@@H](S(=O)(=O)c2cccs2)C1	13371206	STUDTIACAVMCRP-IRXDYDNUSA-N	461.030	2.163	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)NC3CCCCCC3)CC2)cc1	13693287	RQRMAQICEAEUSQ-UHFFFAOYSA-N	451.589	2.051	0	40	JEAB	
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2o1	14253012	UAKPVNOWNDCHCX-UHFFFAOYSA-N	457.917	2.360	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C)c3C)CC2)c1	16350043	VLQVFBGGEGZFFX-UHFFFAOYSA-N	461.584	2.290	0	40	JEAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)Cc1ccsc1	19316330	GYAPENJPSQFETA-GTNSWQLSSA-N	495.406	2.284	0	40	JEAB	
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCc1nnc(C(=O)NCc2ccc(F)cc2)s1	23139339	UAOAUPCFAYSLTI-CYBMUJFWSA-N	496.615	2.005	0	40	JEAB	
COc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)cc1OC	24833745	ZVTQSVPIMAPYIF-UHFFFAOYSA-N	464.588	2.091	0	40	JEAB	
COc1ccc(CNC(=O)c2nnsc2NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	33435740	BYTAGKFNBAWYBE-CVEARBPZSA-N	480.550	2.290	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4ccccn4)CC3)c2c1	36360467	VDNGLDOCFKOYCC-BMOUEYTDSA-N	463.494	2.086	0	40	JEAB	
O=C(CN1CCN(C(=O)CN2CCC(c3nc4ccccc4s3)CC2)CC1)N1CCCC1	36386051	KETDSZGRBRXCPM-UHFFFAOYSA-N	455.628	2.242	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)O	100772071	AIMBHNMXJDCTBF-JONQDZQNSA-N	459.609	2.145	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	106615369	HULNCYQQVATLIX-HRAATJIYSA-N	475.542	2.150	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C	195529461	PPJOZKCSELEFGR-QQBOBMDFSA-N	494.610	2.484	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222553460	HCGSVDVQMSLKPP-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c(OC)c1OC	224600674	ZTKPTJRXRHWRNV-UHFFFAOYSA-N	464.525	2.295	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225402813	UWRXMEKDRUTSEZ-INIZCTEOSA-N	451.976	2.432	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225471523	WPUPLMYVPLBCDC-GOSISDBHSA-N	478.590	2.380	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)n1	226082960	MGLNFBPKBLZKSD-ZDUSSCGKSA-N	488.433	2.185	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@H]2O4)no1	245227166	DKBNWCIOIARKGE-WFUOPANTSA-N	450.495	2.191	0	40	JEAB	
Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CN2CC(=O)NC2=O)n1	257260095	LBHDBXAKLFXBQJ-OAHLLOKOSA-N	462.432	2.350	0	40	JEAB	
Cc1cn([C@@H]2CN(C(=O)CCCc3nc4cc(Cl)ccc4[nH]3)CC[C@@]2(C)O)c(O)nc1=O	257312166	UMTFYRGHXIAZEP-VGOFRKELSA-N	459.934	2.334	0	40	JEAB	
NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)CC1	408587493	CYRCOUNNVRKBHZ-UHFFFAOYSA-N	469.922	2.383	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1cccc(C)c1	408624347	SOOBAPXWBDBZEL-UHFFFAOYSA-N	475.611	2.346	0	40	JEAB	
CC[C@@H](C)[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21	514288173	SKFGYWJEITZBTI-SGUFWUFJSA-N	487.560	2.097	0	40	JEAB	biogenic,in-vitro
CCCCCCN1C[C@@H]2Oc3cc(-c4cccnc4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1	1534612077	FURVJIAIDXPYMN-ZDXQCDESSA-N	488.654	2.345	0	40	JEAB	
CC(C)[C@H](O)CCCCCCCCCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)C(=O)O	1772591492	YITLPLMNDZBHRQ-WYQKIGAQSA-N	492.650	2.200	0	40	JEAB	
CCOc1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1	934236	WXVZBSJPFYZLRP-IBGZPJMESA-N	473.555	2.440	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2COCCO2)cc1	1335153	GYYGQMNZGXUWKL-LJQANCHMSA-N	486.546	2.214	0	40	JEAB	
COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(C(C)(C)C)n4)CO[C@H]23)c1	5398551	GEWKVQHKORDACP-RNIPGJKVSA-N	471.583	2.494	0	40	JEAB	biogenic,in-vitro
O=C(CSc1nc(-c2ccccc2Br)n[nH]1)NCCN1C(=O)CSC1=O	8691232	NWNJIFLFDSFZKD-UHFFFAOYSA-N	456.347	2.138	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)C[C@H](C)O1	9129638	VHNLTMAJPVRSNT-IRXDYDNUSA-N	468.535	2.283	0	40	JEAB	
COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc3c(c2)OCCO3)cc1OC	9252625	PZWIMAIXWQXHHZ-YADHBBJMSA-N	478.505	2.400	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)NC(=O)N[C@H]1c1cccs1	9315639	PMKSCAXPNYGHLE-YJYMSZOUSA-N	473.507	2.104	0	40	JEAB	
CN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)[C@H]1CCS(=O)(=O)C1	9587428	FMLXYJRFGPVEEK-INIZCTEOSA-N	459.549	2.403	0	40	JEAB	
Brc1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2	10150611	JWUUVLHGGWVJAL-UHFFFAOYSA-N	479.364	2.320	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1C	12467473	DOLVULHROFJEGL-LJQANCHMSA-N	485.566	2.493	0	40	JEAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3OC)n2)cc1OC	12480730	ZJCSXWFQKWQZHE-UHFFFAOYSA-N	494.552	2.458	0	40	JEAB	
C[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12985225	FLOCREBBJLCGJA-OCCSQVGLSA-N	471.630	2.499	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1	13038548	SIMWDYSWHDXDBK-UHFFFAOYSA-N	453.568	2.434	0	40	JEAB	
C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)CC1	14109184	RCJKAFDNKWQEIU-IAGOWNOFSA-N	464.613	2.044	0	40	JEAB	
Cc1cn([C@@H]2C[C@@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O	14766849	SNKWLBSAKXIYKF-AQNXPRMDSA-N	450.447	2.215	0	40	JEAB	biogenic
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2nc3ccc(F)cc3s2)CC1	15882397	HRHCSYBTVKVPIC-UHFFFAOYSA-N	490.582	2.419	0	40	JEAB	
O=C(COc1ccc(Br)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	16179606	UVDIHICHGFIZIM-UHFFFAOYSA-N	463.357	2.242	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3nc4ccccc4c(=O)[nH]3)cc2)C[C@@H](C)O1	16618667	JFFKMSROWXVMEY-GASCZTMLSA-N	457.508	2.078	0	40	JEAB	
CC1(C)[C@H](n2oc(=O)n(-c3ccccc3)c2=O)N(c2ccccc2)C(=O)N1CCN1CCOCC1	16956272	OKJGATQJLDAAPH-NRFANRHFSA-N	479.537	2.144	0	40	JEAB	
COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)NCc3ccc(F)cc3)c2=O)cc1OC	16959873	LBLMSKGWNLVWMK-UHFFFAOYSA-N	492.507	2.274	0	40	JEAB	
Cc1ccc(NC(=O)CCc2nnc(SCC(=O)N3CCN(C)CC3)n2C)cc1Cl	19852373	FEXIDINHHCJLJB-UHFFFAOYSA-N	450.996	2.214	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN([C@@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)CC2)no1	22852321	AEJPDWFIUWTHBY-FQEVSTJZSA-N	453.587	2.409	0	40	JEAB	
Cc1cc(C)c(NC(=O)CNC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c(C)c1	23303347	IKFFQVKKHRVKAA-UHFFFAOYSA-N	450.583	2.419	0	40	JEAB	
COc1cc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc(OC)c1OCC(N)=O	23872942	MDJVVWNPOHPYRX-UHFFFAOYSA-N	498.399	2.350	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1	27749319	BKKGQJGAJPZPMN-UHFFFAOYSA-N	459.524	2.002	0	40	JEAB	
CCOC(=O)C[C@@H](c1ccccc1)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1	40139347	SGGHYOMEBOMCKW-IBGZPJMESA-N	485.562	2.354	0	40	JEAB	
C[C@H](CNC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N1CCOCC1	41155280	BYZJIMQJSOIHSD-CYBMUJFWSA-N	457.346	2.325	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)c1	71328299	OQSDSASTGGRMTD-UHFFFAOYSA-N	491.460	2.275	0	40	JEAB	
Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccs5)CC4)c3CO2)cc1	97943632	VKTLMDDUHCZMOR-HXUWFJFHSA-N	451.552	2.447	0	40	JEAB	
CCCCOCCOCCOCCOCCOC[C@@H](O)COCCOCCOCCCC	100923392	PGPFNPWFSQKQDU-QHCPKHFHSA-N	468.628	2.080	0	40	JEAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	102148394	MBPSBMWKRFKOQM-FDDCHVKYSA-N	464.584	2.292	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1(c2ccccc2)CCOCC1	106195520	PZCWPSNEJKUBEU-UHFFFAOYSA-N	460.552	2.403	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCc3cc(Br)ccc32)cc1	222741913	RSDINLJRUXVTCS-UHFFFAOYSA-N	469.357	2.342	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222964266	SAEBXODWWVYMJN-INIZCTEOSA-N	477.558	2.348	0	40	JEAB	
CCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21	225731398	IKFCBOGHXZBUJU-UHFFFAOYSA-N	481.621	2.168	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN3C[C@H](OCc4ccccc4)[C@]4(CCCO4)C3)ccc21	257260213	LBUSXIJUJRURJA-DHLKQENFSA-N	450.539	2.266	0	40	JEAB	
COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](CC[S@@](C)=O)NC(C)=O)CC[C@@H]3O[C@H]21	257294407	QTZLAZTYBXUJKB-ODGWGLHWSA-N	492.638	2.434	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260571869	DYKPSZJQLBFRDK-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
COc1ccc(C)cc1N([C@H](C)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O	260930915	LBMIMJUUNRVYHT-JKSUJKDBSA-N	468.597	2.439	0	40	JEAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1	408614733	GXXDWENXXXEFRM-LJQANCHMSA-N	450.539	2.130	0	40	JEAB	
C[C@@H](NC(=O)NCc1cccc([C@@]2(C)NC(=O)NC2=O)c1)c1nc(-c2cccc(F)c2)no1	1630834111	NMDWRNDECNKHDJ-VERVWZFWSA-N	452.446	2.491	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)c2cccn2C)c1	3429331	VVFCTICORNITEK-UHFFFAOYSA-N	461.540	2.092	0	40	JEAB	
CCN(CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC)c1ccccc1	9378790	PYGLXLVDCVFILV-UHFFFAOYSA-N	461.584	2.363	0	40	JEAB	
Cc1ccc(NC(=O)Cn2c([C@@H](C)O)nc3ccccc32)cc1S(=O)(=O)N1CCOCC1	9403472	LWXRGRMQUOPOLM-MRXNPFEDSA-N	458.540	2.058	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCc2cccnc2)c(=O)c2cc3c(cc21)OCO3	9411167	WZFWTCWJCNYLKC-SFHVURJKSA-N	482.562	2.313	0	40	JEAB	
COc1ccc(OC)c(-n2c(-c3ccccc3)cn3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)c1	9713449	KRUQDOBBBFELDU-UHFFFAOYSA-N	475.505	2.205	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)cc1	9787004	NGWAECTXKRWJHJ-CQSZACIVSA-N	472.523	2.034	0	40	JEAB	
O=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	9873264	FSRGCUQDWVDYQD-KRWDZBQOSA-N	498.623	2.252	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)CC2)c1	10443754	UJYPIUDXRIBMLY-QGZVFWFLSA-N	497.614	2.184	0	40	JEAB	
CCn1c(SCC(=O)NC2CCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	11021554	ZKYUFCZGCSNFHM-UHFFFAOYSA-N	452.602	2.228	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	12467240	GGRZBTFGZBCZAW-IBGZPJMESA-N	485.541	2.422	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1C	12532562	WMMFTTAWQUSHOT-ZDUSSCGKSA-N	491.497	2.302	0	40	JEAB	
COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COC(=O)CNC(=O)C(F)(F)F	12753068	QQAGSYXQWWCART-UHFFFAOYSA-N	483.399	2.116	0	40	JEAB	
CC(C)CN(C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)[C@@H]1CCS(=O)(=O)C1	12972852	QOQGPJWAZAXERU-OAHLLOKOSA-N	488.536	2.031	0	40	JEAB	
CCCCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC)cc1)[C@@H](NC(=O)c1ccccc1)C(=O)N2	13131873	SJXXYNCSAQFYFW-TZIWHRDSSA-N	476.533	2.238	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1cnn(-c2ccccc2)c1	13163878	XNKKZEVJXWWVBG-UHFFFAOYSA-N	483.594	2.272	0	40	JEAB	
O=C(O)c1cc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)ccc1F	13251668	XEIQRBHIBHYGRS-UHFFFAOYSA-N	462.546	2.239	0	40	JEAB	
Cc1cccc(N2CCN([C@H]3CS(=O)(=O)C[C@@H]3S(=O)(=O)c3cccs3)CC2)c1C	13371203	ATDYSMNDOLWZNV-OALUTQOASA-N	454.639	2.126	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCC2)C(C)C)cc1	13502881	QSLQHJPWIIPNQO-REWPJTCUSA-N	479.643	2.364	0	40	JEAB	
C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	14069811	KOZWGEWWISZXHH-GOEBONIOSA-N	461.569	2.108	0	40	JEAB	
CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O	14164360	UINHNSFBJDBOHP-JOCHJYFZSA-N	452.492	2.451	0	40	JEAB	
C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	14233811	YQJKQOJBODEMPS-AWEZNQCLSA-N	493.969	2.410	0	40	JEAB	
COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	15905408	AQOFWDOOOSLKPH-CLCYIMTOSA-N	480.473	2.366	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1C	16692251	HWUYGRMRAHUFHZ-UHFFFAOYSA-N	480.539	2.457	0	40	JEAB	
Cc1cccc(C)c1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O	19235739	NYFJWGMKYHPAHP-UHFFFAOYSA-N	459.568	2.143	0	40	JEAB	
COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2Cl)c1=O	20152895	LJOYJUPYLDSCAX-UHFFFAOYSA-N	486.956	2.307	0	40	JEAB	
COc1cc(Cl)c(C)cc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O	21817347	ZKLIUHJGSYMZEA-LJQANCHMSA-N	477.970	2.295	0	40	JEAB	
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1)N1CCCNC1=O	22048446	PSXHIAOZPOGORP-QORCZRPOSA-N	466.626	2.475	0	40	JEAB	in-vitro
CCc1ccccc1NC(=O)CN1CCN(CC(=O)N2CCN(c3cccc(C)c3)CC2)CC1	22922075	PCFKMFRDYBQVHD-UHFFFAOYSA-N	463.626	2.462	0	40	JEAB	
CC(=O)NCc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)s1	23025301	RIKBJZMIBLXFCM-UHFFFAOYSA-N	464.565	2.439	0	40	JEAB	
Nn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1	32950301	BVKWRFLCLDVXDU-UHFFFAOYSA-N	458.519	2.277	0	40	JEAB	
O=C([C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2ncccc2Cl)CC1	40153025	SSSHGKXJUXNWPZ-SFHVURJKSA-N	492.985	2.008	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1	101165885	VBKZZZHXWPAWPI-QZTJIDSGSA-N	455.858	2.449	0	40	JEAB	
CCOc1ccc(N(CCCC(=O)Nc2nnc(SCC(=O)OC)s2)S(C)(=O)=O)cc1	224912406	UICUMSMNYUCEBI-UHFFFAOYSA-N	488.613	2.387	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	225470243	NAPXDPMZPPJDAY-UHFFFAOYSA-N	495.623	2.421	0	40	JEAB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)c1	408664496	ZSKLQNMGCLOWQP-HNNXBMFYSA-N	489.912	2.341	0	40	JEAB	
COc1ccc(C(=O)N2CC[C@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)c(OC)c1	2055785115	GFRXGDZJILCGLO-DEOSSOPVSA-N	453.543	2.304	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NCC(F)(F)F	3433724	NJBKQGZMYSMRLF-UHFFFAOYSA-N	456.442	2.269	0	40	JEAB	
N#CC1=C(N2CCOCC2)N=P(N2CCOCC2)(N2CCOCC2)N=C1c1ccccc1	4167289	MCYFPKOKVIGZCE-UHFFFAOYSA-N	456.487	2.167	0	40	JEAB	
O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	8850109	ZOHSHGDGVFQZIY-UHFFFAOYSA-N	496.524	2.145	0	40	JEAB	
COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)cc1	9328537	NOUAUTNPLXKPJB-UHFFFAOYSA-N	455.496	2.434	0	40	JEAB	
COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C	9328540	UOCBXNPQJPRFOF-UHFFFAOYSA-N	455.496	2.434	0	40	JEAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(C(N)=O)cc3)C2=O)cc1	9439626	LXJUNISILYTPLU-UHFFFAOYSA-N	488.500	2.237	0	40	JEAB	
COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	9465202	KNDNURAXISMVKD-HOTGVXAUSA-N	478.567	2.440	0	40	JEAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)C2=O	9549441	LJRIUUIZRNLHBO-OWJWWREXSA-N	470.526	2.093	0	40	JEAB	
Cc1cc(C)n2c(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)nnc2n1	9580558	IFCSROCANUWLAU-UHFFFAOYSA-N	497.002	2.146	0	40	JEAB	
Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3F)nc(SCC(=O)NCC(=O)O)c1C2	9673591	PZZPPZQENTZQGG-UHFFFAOYSA-N	470.482	2.468	0	40	JEAB	
O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	9795146	KRLGFGWAHFOHEI-HXUWFJFHSA-N	483.656	2.231	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1S(=O)(=O)N1CCOCC1	9831984	ZQPDYMJKXHNEGI-UHFFFAOYSA-N	469.614	2.173	0	40	JEAB	
C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1[C@H](C)CCC[C@H]1C	12547644	FRXMZYKCUKGVPJ-BRWVUGGUSA-N	478.615	2.477	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1	12777419	DTDLDIRRSZVWTO-KUHUBIRLSA-N	475.523	2.033	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1S(N)(=O)=O	13139552	BKOXYEFHVVZDEK-HUUCEWRRSA-N	481.596	2.262	0	40	JEAB	
CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O	14164355	UINHNSFBJDBOHP-QFIPXVFZSA-N	452.492	2.451	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1	14933081	FKFHBAWGPFPNBN-KRWDZBQOSA-N	478.571	2.121	0	40	JEAB	
CSCC[C@@H](C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2ccccc21)N1C(=O)c2ccccc2C1=O	15545472	QLPYNONCZKKUBP-KUHUBIRLSA-N	481.530	2.321	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N[C@@H]1CCCC[C@H]1C	16044638	SUHSEVVHBSFSMO-AFHBOHOSSA-N	494.560	2.379	0	40	JEAB	
COc1ccc(C)cc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O	22336512	IPVIMUSVJCMSHA-OAHLLOKOSA-N	454.570	2.051	0	40	JEAB	
CCOC(=O)N1CCN([C@@H](c2ccc(OC)c(OC)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1	22697797	GDUBCPHGWFNMGX-QHCPKHFHSA-N	489.569	2.389	0	40	JEAB	
CCC[C@@H](CNC(=O)CN1CCN(CC(=O)NCCOC)CC1)c1ccc(Cl)cc1Cl	22847554	WUUFVNKOLMMECU-KRWDZBQOSA-N	473.445	2.374	0	40	JEAB	
CN(CCOc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cn1	24574717	LBZHSVREGLCEOK-UHFFFAOYSA-N	456.362	2.380	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(C(=O)c2ccoc2)CC1	28194128	PJUXHCCADCOUKQ-UHFFFAOYSA-N	461.540	2.100	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1cnn(-c2ccccc2)c1	30550683	HKSZSELPYNSENV-KRWDZBQOSA-N	470.551	2.359	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)C1	32205873	CYDHZBFAFGLSMG-INIZCTEOSA-N	498.627	2.408	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NC[C@H]1CCCO1	32945039	IQZWYOIXWDHGLB-CQSZACIVSA-N	479.382	2.233	0	40	JEAB	
Cn1cc(NC(=O)c2cc(C(=O)Nc3cn(C)nc3C(F)(F)F)n(C)n2)c(C(F)(F)F)n1	36617923	AUOYYVRZXXCWSW-UHFFFAOYSA-N	464.330	2.429	0	40	JEAB	
COc1ccc(N2C(=O)CN(CCc3ccc(OC)c(OC)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	55408669	HMARANMGTPKGKF-RBUKOAKNSA-N	494.997	2.423	0	40	JEAB	
CC(C)(C)c1noc(-c2ccnc(-n3cnc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)c3)c2)n1	71768412	NBYBEMPZRZLJAX-UHFFFAOYSA-N	495.565	2.235	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222390985	FSNWNPLMYDHERO-INIZCTEOSA-N	451.976	2.432	0	40	JEAB	
COc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(C(F)(F)F)c1)CN=3)C(=O)N2	2247607	XAVUFOCMPHAITH-MSUUIHNZSA-N	460.437	2.143	0	40	JEAB	
CC(C)(C)c1ccc(-c2nc3s/c(=C4\C(=O)N(CC(=O)O)c5ccccc54)c(=O)n3n2)cc1	2704706	FXCNTIJBXWBTNI-HNENSFHCSA-N	460.515	2.465	0	40	JEAB	
O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1ccc2[nH]c(=O)[nH]c2c1	3294185	OXDAFOHINAFGTL-UHFFFAOYSA-N	455.430	2.351	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccc(F)cc2)c(=O)n(C)c1=O	3366847	QJSHTQMFVDKCKX-UHFFFAOYSA-N	484.488	2.167	0	40	JEAB	
Cc1c(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCC(=O)O)c(=O)oc2cc(O)ccc12	8791129	MDWDOBWKHDAFML-LJQANCHMSA-N	486.908	2.321	0	40	JEAB	biogenic
O=C(Nc1ccc(-n2cnnn2)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F	8936150	VETNZXZBHWUWBW-HXUWFJFHSA-N	466.498	2.330	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(C(=O)c2ccco2)CC1	9095572	NLZATAFXFMDTOW-UHFFFAOYSA-N	455.496	2.361	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)C2CCN(C(C)=O)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1	9591559	CCYLQJHHLYKWBB-LJQANCHMSA-N	463.918	2.313	0	40	JEAB	
COc1ccc(-c2noc(-c3nnn(CC(=O)Nc4ccc(OC)cc4OC)c3N)n2)cc1	9939206	MNYGOIXCJQAIKC-UHFFFAOYSA-N	451.443	2.242	0	40	JEAB	
CSCC[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	9952153	FDNINBGJVNASBJ-QGZVFWFLSA-N	481.596	2.099	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)c1	10525742	NFDQBWBTFQGSID-UHFFFAOYSA-N	473.555	2.203	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3cc(C)no3)n2N)c1	11004659	ZYRASPUYEWDEHR-ZDUSSCGKSA-N	479.588	2.105	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)OC)n2[C@@H](C)COC)c1	11478596	AFJLQHHAENYUDE-AWEZNQCLSA-N	456.590	2.448	0	40	JEAB	
COc1cccc(NC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)c1	12414659	BYRNWLCPJZHENO-UHFFFAOYSA-N	470.283	2.057	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)NC(=O)N[C@@H]1CC	12785733	KNXSKVLVHLCYKY-OAHLLOKOSA-N	474.901	2.260	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12	12943629	LJLKSEBLKKWMRG-UHFFFAOYSA-N	452.458	2.448	0	40	JEAB	
CCS(=O)(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1	13083768	NMKOXCMSTGTIKB-UHFFFAOYSA-N	454.574	2.050	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	13164510	YZGQRLNONPXTAS-SFHVURJKSA-N	457.581	2.279	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)C(=O)N(C45CC6CC(CC(C6)C4)C5)C3=O)ccc21	14238542	KPAQBWHTBJZOJK-UHFFFAOYSA-N	499.589	2.341	0	40	JEAB	
CCn1c(COC(=O)[C@H](C)NC(=O)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21	14761749	DECLLDQBXBTYSV-HNNXBMFYSA-N	458.540	2.168	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1C(=O)c2ccccc2C1=O	18108127	RTDDQAPJQLQAHN-INIZCTEOSA-N	455.536	2.162	0	40	JEAB	
CN1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c2nc3ccccc3nc21	18232592	DLNXHPRXQHKCNM-UHFFFAOYSA-N	454.556	2.240	0	40	JEAB	
CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)CC1	21128198	HWZYAVZSZUWUMB-MRXNPFEDSA-N	481.644	2.412	0	40	JEAB	
Cc1cccc(NC(=O)Cn2nc3n(C(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n3c2=O)c1	23126104	IGRUBLRTWKODQG-UHFFFAOYSA-N	476.537	2.477	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)cc1	23873346	MGWNBJJKGRVPDZ-RUZDIDTESA-N	482.606	2.215	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N[C@@H]2CCSc3ccc(F)cc32)c1	24654689	DHTVNYIUBDMJJB-QGZVFWFLSA-N	451.545	2.159	0	40	JEAB	
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)OCc1cc(=O)n2c(n1)sc1ccccc12	24863785	SFBKVOORHPRTER-UHFFFAOYSA-N	474.498	2.024	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccnn1C1CCCC1	35392667	QULKJXXGJGDIBJ-UHFFFAOYSA-N	457.600	2.432	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)C2CCCCC2)c(C)c1	38556549	HBRJPVFFCAYSFE-UHFFFAOYSA-N	451.633	2.384	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1	51318358	XMEWBRPUGHJTCE-XMMPIXPASA-N	478.549	2.323	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(Cl)nc2Cl)cc1S(=O)(=O)N1CCOCC1	62581088	IOLBYWVIGHNHQH-UHFFFAOYSA-N	482.367	2.219	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	224878998	LHXLJQAMAOJXAI-UHFFFAOYSA-N	460.581	2.466	0	40	JEAB	
CC(C)N1[C@H]2CN(C(=O)c3cccs3)C[C@@H]2N(C(=O)C2CC2)c2ncccc2S1(=O)=O	306138511	RZELJASXWPEWEJ-HOTGVXAUSA-N	460.581	2.192	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)CC1	409003980	MZYIQBPCQMDOMP-UHFFFAOYSA-N	459.568	2.487	0	40	JEAB	
O=S1(=O)C[C@H](O)[C@@H](N(c2cccc(O)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	575422709	CCFPULGJENLFDV-HOTGVXAUSA-N	452.337	2.052	0	40	JEAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H](Cc2ccccc2)C1=O	643585166	RLUVZXKNGFQGOJ-SFTDATJTSA-N	481.549	2.008	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)N2CCN(C)CC2)cc1	1547138624	DGTBTXHBANVSPW-JOCHJYFZSA-N	499.608	2.206	0	40	JEAB	biogenic
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	622928	WNBPZUSQXYREBF-JCAJYURWSA-N	466.490	2.473	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	2444430	NCQONBCWJWMYKO-NARGUJOISA-N	467.909	2.434	0	40	JEAB	
C[C@@H](Sc1nncn1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2629590	UODURQXHAAQNSH-MRXNPFEDSA-N	473.580	2.408	0	40	JEAB	
COc1cc(C(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3)NC(C)=O)CC2)cc(OC)c1OC	4388358	CXLYWVWLNDGNIU-OAQYLSRUSA-N	483.565	2.181	0	40	JEAB	
Cc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(I)cc2)CN=3)o1	9088555	POULXECAXOLASW-NVNXTCNLSA-N	451.289	2.299	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccc(OC)c(OC)c2)c1N	9226983	KVXIBUMNGLZSAE-UHFFFAOYSA-N	460.878	2.431	0	40	JEAB	
Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	9413619	NRCUNKKZYSKDCS-UHFFFAOYSA-N	499.618	2.298	0	40	JEAB	
O=C([C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1)N1CCCCC1	9417483	FCHZZQINVAHUTJ-QHCPKHFHSA-N	499.589	2.128	0	40	JEAB	
O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	9530565	YHBXFDNEOQOFBC-QZTJIDSGSA-N	487.603	2.320	0	40	JEAB	
Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1CCc1ccccc1	9829448	APFNDIJIEGFCCZ-UHFFFAOYSA-N	471.517	2.444	0	40	JEAB	
COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CSc2nnnn2C)cc1=O	10254832	YGLSFDFJAYFVPG-UHFFFAOYSA-N	470.433	2.210	0	40	JEAB	
O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13101916	ILYGGTNIGUPPEB-UHFFFAOYSA-N	475.954	2.249	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc1	13130813	UREMBFRGCOVYRL-UHFFFAOYSA-N	497.982	2.031	0	40	JEAB	
O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1)NC[C@H]1CCCO1	13503165	XXOMJBRVPXSLQM-GOSISDBHSA-N	483.949	2.086	0	40	JEAB	
CN(C)S(=O)(=O)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1	13678491	YSFPJISUKAESEU-UHFFFAOYSA-N	470.639	2.439	0	40	JEAB	
COc1cccc(NC(=O)[C@H](C)OC(=O)[C@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c1	14242916	RSCQRCIZEPAATJ-IFXJQAMLSA-N	459.524	2.329	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1	15925080	FEEHOCXNNCPOJI-UHFFFAOYSA-N	488.654	2.486	0	40	JEAB	
COc1cccc(NC(=O)Cn2c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c3ncccc32)c1	16960450	UJXWXMXXBKJBSG-UHFFFAOYSA-N	490.516	2.465	0	40	JEAB	
C[C@@H](Sc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C)C(=O)Nc1nccs1	20416443	YURKLIYRGUTVEA-LLVKDONJSA-N	470.577	2.496	0	40	JEAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@H]1CCCO1)[C@@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccccc21	20758544	MEFZBYYTEFJSPO-KXFRMMEESA-N	470.529	2.310	0	40	JEAB	biogenic
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)c(=O)[nH]c1=O	23074543	CRJYKDGTYVQUDY-OAHLLOKOSA-N	459.522	2.100	0	40	JEAB	
CSc1nncn1-c1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1	23103894	ORWMEEOKNFVCQL-UHFFFAOYSA-N	453.571	2.040	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1	23845433	MJSBMLCJYXMLAZ-UHFFFAOYSA-N	457.600	2.189	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1ccco1	24013567	ZGOOCHQHAKMQLX-VQTJNVASSA-N	495.488	2.315	0	40	JEAB	
NS(=O)(=O)c1ccc(OCCSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)cc1	24172657	WRALRAHFFCEPSZ-UHFFFAOYSA-N	479.559	2.062	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)Nc1nc(C)cs1	32123791	FXOTUZKHFCOPRB-BLVKFPJESA-N	473.555	2.348	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2CCCN([C@H](C(=O)N3CCOCC3)c3ccccc3)CC2)cc1	37178526	HWNWWWFNSQGVHR-QHCPKHFHSA-N	457.596	2.292	0	40	JEAB	
CCn1cc(C(=O)NCc2ccncc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338586	BXLUIXBYDFWMSC-UHFFFAOYSA-N	482.610	2.356	0	40	JEAB	
COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccco4)CC3)O2)c1	96036647	YVRWQYSAWGOGJK-HXUWFJFHSA-N	450.495	2.331	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222756512	UQVLODKVSNPRKC-GFCCVEGCSA-N	484.361	2.301	0	40	JEAB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	222845159	JSESLIIYSRARHS-LPHOPBHVSA-N	475.567	2.397	0	40	JEAB	
CC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)s1	224227309	QFTGXAXJVGIYBZ-UHFFFAOYSA-N	473.334	2.130	0	40	JEAB	
O=C(COc1cccc2c1CCCC2)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224494238	BOBZJWQKXCUYES-UHFFFAOYSA-N	474.579	2.160	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224867501	PMLMBMOCKCPQRC-SFHVURJKSA-N	478.590	2.382	0	40	JEAB	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNCc4ccccc4Cl)[C@@H](O)[C@H]3O2)cc1	225511405	AYNFPRCMQYMISO-ZQDRWKGSSA-N	460.958	2.431	0	40	JEAB	biogenic,in-vitro
O=C1CCCN1CCOc1cccc(C(=O)N2C[C@H](O)[C@H](Cc3ccnc4ccncc34)C2)c1	257258166	KSQIYGBTFQSSNQ-YKSBVNFPSA-N	460.534	2.307	0	40	JEAB	
COc1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N(C)C	257300716	RVLGQWWHZTVWOX-UHFFFAOYSA-N	454.570	2.362	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1C	260751902	WFURNGJSFOHOCA-OAQYLSRUSA-N	476.551	2.372	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)Oc2ccc(Cl)cc21	260900045	RVQHUXKDOFRXQX-LJQANCHMSA-N	451.932	2.342	0	40	JEAB	
O=C1NCCOCCCCC2(CCN(C(=O)c3ccc(O)nn3)CC2)COc2ccccc21	643571275	BUUQYWANYRGFPV-UHFFFAOYSA-N	454.527	2.414	0	40	JEAB	
CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@@H](CC(C)C)N(C(C)=O)CCCCOC[C@@H](O)[C@H]1O	643586334	IOBBDEASWZNQOM-OTUUDDROSA-N	482.593	2.078	0	40	JEAB	
CC(=O)N1CCN(CCc2ccccc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643913267	ODRNAZHWMPCMPE-TWJOJJKGSA-N	464.647	2.343	0	40	JEAB	
Cc1cccc(C(=O)N2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)n1	2037818738	XFJBVIHMKSHAPL-AREMUKBSSA-N	462.550	2.497	0	40	JEAB	
COCCNC(=O)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)c2ccc3c(ccn3C)c2)C1	2055785383	VTVUQIKXDLZRHA-DEOSSOPVSA-N	450.543	2.015	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1	2642801	LKWGBICQEAONDD-HOTGVXAUSA-N	471.004	2.173	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCCO2	9056330	QMSYIFMZHWPLJD-UHFFFAOYSA-N	476.526	2.483	0	40	JEAB	
COCCN(C(=O)Cc1csc(-c2ccccc2)n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9619993	RFTLVXAPOLSEJY-UHFFFAOYSA-N	457.556	2.120	0	40	JEAB	
O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9620309	JKUMLRVIXDAKST-UHFFFAOYSA-N	463.585	2.242	0	40	JEAB	
O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	9703972	LSMONRJGTYGIBU-UHFFFAOYSA-N	497.932	2.199	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1	9708517	YNRPUWGBMDIQTM-UHFFFAOYSA-N	470.544	2.036	0	40	JEAB	
CCCN(C(=O)[C@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9834739	JRCRYLDLNYHLGG-NRFANRHFSA-N	489.576	2.267	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1	9974501	LHJUJHWHKFROHH-LJQANCHMSA-N	473.595	2.453	0	40	JEAB	
C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1	11867050	HINFUJPNDZKJGP-ZDXGUKGBSA-N	468.550	2.319	0	40	JEAB	biogenic
CCOc1ccc(OCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1	12424307	VBCJQDZZLOVIJD-UHFFFAOYSA-N	490.578	2.157	0	40	JEAB	
COc1ccc(C(C)(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	12772143	SKDVFQJRIZZBNZ-UHFFFAOYSA-N	476.599	2.470	0	40	JEAB	
COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)N2CCOCC2)cc1	12795834	KKMLNGDGQKSZHT-GOTSBHOMSA-N	491.585	2.177	0	40	JEAB	
O=C(NCCc1nnc2n1CCCCC2)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	12823715	ZOASCRJAFSGXRX-UHFFFAOYSA-N	477.495	2.036	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	12890599	NZLBAXYGGALXHE-GFCCVEGCSA-N	463.412	2.325	0	40	JEAB	
CC(C)n1ncc2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C(N)=O)cc4)CC3)cc(C3CC3)nc21	14181178	IWVWVKHDRIAFAG-UHFFFAOYSA-N	496.593	2.135	0	40	JEAB	
Cn1c(=O)n(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c2ccccc21	14206208	PXRYUVMQQAKKPR-UHFFFAOYSA-N	465.373	2.067	0	40	JEAB	
CC(=O)Nc1cccc(N2C(=O)C[C@@H](N3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)c1	15024144	GUZVKFJBTYIVJW-OAQYLSRUSA-N	452.486	2.310	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3c[nH]nc3-c3ccccc3)CC2)cc1	29049619	PDEDZVIDVWTYKF-UHFFFAOYSA-N	453.524	2.215	0	40	JEAB	
CC[C@@H](C)N(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1	32667909	SLBWESOGMKYIMU-GDBMZVCRSA-N	475.596	2.015	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccc(Cl)cc3)CC2)c(C)c1	32797468	JKMZKFSSZNXITH-UHFFFAOYSA-N	480.970	2.412	0	40	JEAB	
Cc1cc(=O)c(C(=O)NCCC(=O)NCc2cccnc2)nn1-c1ccccc1C(F)(F)F	58380724	PIAZYRJIDLPZRW-UHFFFAOYSA-N	459.428	2.391	0	40	JEAB	
CCCn1cc(C(=O)N2C[C@@H]2C)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1	67337873	SZGLPYGVFCIZJQ-DKJAIQOISA-N	451.980	2.302	0	40	JEAB	
CCCO[C@@H]1[C@H]([C@H](COC(=O)c2ccccc2O)OC(=O)c2ccccc2O)O[C@@H](OCC)[C@H]1O	84759450	VKRBJYIBLRSBNI-QXNYZMARSA-N	490.505	2.398	0	40	JEAB	in-man
COC(=O)CSc1nnc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1	225250691	FIHSTUYQLDOEBW-GFCCVEGCSA-N	492.988	2.012	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)COc1ccccc1OC	225866713	HISSVLDYQNZXAE-SFHVURJKSA-N	492.594	2.241	0	40	JEAB	
O=C(NCc1cccs1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N(C1CC1)[C@H]3C(=O)NC1CCCCC1	245229927	IMZNZOVDLMPSLS-YZNWFPQRSA-N	455.580	2.126	0	40	JEAB	
CNC(=O)[C@H]1CN(C(=O)C2(c3ccc(OC)cc3)CCOCC2)CCN1Cc1ccccc1	257243745	IIJUUNYZFKPIOA-HSZRJFAPSA-N	451.567	2.202	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CN(C)C3CCCC3)CC[C@@H]2Oc2ccccc2)CC1	257270866	MVZDLAREOMYMHR-URXFXBBRSA-N	456.631	2.321	0	40	JEAB	
Cc1nc(O)nc(O)c1CC(=O)N1CCCC[C@H]1C1CCN(C(=O)COc2ccccc2)CC1	257271983	NAPJUNKOCVHFGG-NRFANRHFSA-N	468.554	2.437	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3Cl)C(=O)[C@H]12	409308138	XKSUYGHGZBJXHZ-CUYVQJCZSA-N	484.686	2.368	0	40	JEAB	
C[C@@H]1CN(C(=O)c2ccc(CNC(=O)N[C@H](C)c3cccc(S(N)(=O)=O)c3)cc2)C[C@@H](C)O1	514013772	RCPZCFIXDIFNEC-BRWVUGGUSA-N	474.583	2.144	0	40	JEAB	
Cc1ccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)cc1	585274072	VNFRJZNJUIKZRM-SANMLTNESA-N	456.583	2.348	0	40	JEAB	
CC(=O)N1CCN(Cc2cccc(OCCn3cncn3)c2)C[C@@](O)(COc2ccc(C)c(F)c2)C1	585282035	GDDUYHIUOOVEKH-SANMLTNESA-N	497.571	2.279	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccccc4C)C3)CC2)c1	585285123	COXGCBDRBLJPCQ-SANMLTNESA-N	456.583	2.477	0	40	JEAB	
Cc1noc(C)c1C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	585287542	YRKFWNPTZAOKPK-QHCPKHFHSA-N	477.945	2.484	0	40	JEAB	
NC(=O)C1CCN(C(=O)c2ccccc2NC(=O)CNC(=O)NCc2ccc(Cl)cc2)CC1	589459142	DXAOXKQYYAVYAS-UHFFFAOYSA-N	471.945	2.115	0	40	JEAB	
O=C(NCC1CC1)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)COc2cc(F)ccc2F)C1	2055785147	NRFALXZBEZEZAL-QHCPKHFHSA-N	459.497	2.330	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@H]1c1ccccc1	910986	TUHWPSGSTGCECB-AGGMBTAESA-N	487.537	2.062	0	40	JEAB	
CCc1ccc(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(OC)cc2)cc1	917075	GYWIYLFOSWOIMS-QGZVFWFLSA-N	465.510	2.178	0	40	JEAB	
CCCO[C@H]1[C@H](O)[C@@H](OCC)O[C@H]1[C@H](COC(=O)c1ccccc1O)OC(=O)c1ccccc1O	4214292	VKRBJYIBLRSBNI-XHVFSLISSA-N	490.505	2.398	0	40	JEAB	in-man
COc1ccc(C)cc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	9254510	RODPPJUAOGUPNQ-MRXNPFEDSA-N	487.603	2.440	0	40	JEAB	
O=C(Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O)N1CCN(c2ccccc2)CC1	9517804	JKIPSZRPFNMIMI-UHFFFAOYSA-N	499.453	2.225	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C(=O)OC)cc1	9761838	GYUIVIOZBABLIP-UHFFFAOYSA-N	451.435	2.213	0	40	JEAB	
Cc1nnc(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)n1Cc1ccccc1	9791797	AKCSFPZVWVPPJC-QFIPXVFZSA-N	450.524	2.225	0	40	JEAB	
CCC(=O)Nc1ccc(S(=O)(=O)NCCn2nc(-c3ccc(OC)cc3)ccc2=O)cc1	9844575	IORJFSRHVAWVPE-UHFFFAOYSA-N	456.524	2.246	0	40	JEAB	
CCOc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1O	9981002	DLRVVBMOHZLOCD-UHFFFAOYSA-N	460.552	2.428	0	40	JEAB	
COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)CC[C@@H]1NC(=O)NC1=O	10570395	FLBMJQROFJOTOF-ZDUSSCGKSA-N	479.898	2.325	0	40	JEAB	
COc1cc(C)c(CN2CCN(C(=O)CN3CCN(c4ccccc4)CC3)CC2)cc1OC	12606765	TUYKLZFXJVBDCR-UHFFFAOYSA-N	452.599	2.479	0	40	JEAB	
CCOC(=O)/C=C1\SCC(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	12812578	MJRDHYFYCFKCED-YVLHZVERSA-N	494.422	2.237	0	40	JEAB	
Cc1nn(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c(=O)c2ccccc12	12935513	ZDPYEQBXZVBUIA-UHFFFAOYSA-N	477.384	2.431	0	40	JEAB	
COc1ccc(C[C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCC4=O)cc3)C2=O)cc1OC	13165379	ZHBCWQOBHDVCSD-RUZDIDTESA-N	480.521	2.322	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2=O)c(OC)c1	14184845	UKOWBRPOOWCJBB-ZIAGYGMSSA-N	456.451	2.356	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1C	15884162	KSCWNVDJUVINOR-UHFFFAOYSA-N	483.529	2.178	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1)CC2	19352998	QKSSPVCIAUECQY-UHFFFAOYSA-N	469.494	2.362	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	20567024	DVKQFYMCZUTXCZ-CMCWBKRRSA-N	469.925	2.045	0	40	JEAB	
COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)cc1	22787761	UNQIWQZQKQUYLJ-UHFFFAOYSA-N	479.581	2.126	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1	22921823	IOLAEJGSYHINNR-HSZRJFAPSA-N	498.649	2.025	0	40	JEAB	
COC(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1	24258166	DWBNKINRIVGCMB-UHFFFAOYSA-N	468.553	2.457	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(CCc4ccccn4)CC3)c[nH]c2c1	31819555	XZLRKKYBASPIAP-XMMPIXPASA-N	479.537	2.352	0	40	JEAB	
C[C@@]1(NC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)CCS(=O)(=O)C1	32970998	PYTRSYGMOUBCCP-XMMPIXPASA-N	453.564	2.265	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1	48990821	BXCYHKRNKHTUNB-UHFFFAOYSA-N	464.550	2.471	0	40	JEAB	
Cc1ccc([C@@H]2[C@H](N3C(=O)CN(C)C3=O)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C	58015354	OGRMNARXIIYXMQ-YADHBBJMSA-N	464.522	2.347	0	40	JEAB	
COc1ccc(CCNC(=O)CN2CCC3(CC2)N=C(O)N(Cc2ccccc2)C3=O)cc1OC	95472339	UXTOLLRHWLMBIV-UHFFFAOYSA-N	480.565	2.154	0	40	JEAB	
O=C1[C@@H]2[C@@H](C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C1=O)[C@H]1C=C[C@H]2C1	100568471	GTKSQXWEKXVIIJ-MVAZZOICSA-N	457.530	2.018	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222810757	BSXULLUIMZHBOK-IBGZPJMESA-N	490.626	2.088	0	40	JEAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224620585	WUEQUWJTVLXHQA-QFIPXVFZSA-N	492.617	2.425	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC)S(C)(=O)=O	225224534	CYNHUFNGPLNBLU-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1OCc1ccccc1	251541993	JPPMVSNCFXDOJX-BTLBRNHOSA-N	471.506	2.405	0	40	JEAB	
CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@]1(O)CCCN(c2cnccn2)C1	257254717	KEJBKBWINFQJCR-VWLOTQADSA-N	453.587	2.331	0	40	JEAB	
C[C@@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1	408574780	DHSAQZJRNLXAAW-CABCVRRESA-N	490.354	2.317	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)CC2)c1	585286027	GVICRBHPJMBRLR-ZCYQVOJMSA-N	460.546	2.042	0	40	JEAB	
O=C1NCC2(CC=CCCOc3ccccc31)CCN(C(=O)c1cn3cnnc3nc1O)CC2	2037818712	RWAXWGNYNJQSHL-UHFFFAOYSA-N	462.510	2.211	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1	2634519	YVIXATWNSOWJSI-UHFFFAOYSA-N	460.552	2.439	0	40	JEAB	
O=C(CSc1nnc(-c2cccs2)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1	2662228	OUEJFARFSMPRCE-UHFFFAOYSA-N	450.567	2.423	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c(=O)n(C)c1=O	3237759	ASPGHCVRLPXEHA-UHFFFAOYSA-N	466.498	2.028	0	40	JEAB	
Cc1cccc(N2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C[C@H]2C)c1	3477715	LKUGFSXMJNDWIL-OAQYLSRUSA-N	456.612	2.039	0	40	JEAB	
O=C(CNC(=O)c1ccccc1Br)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	8778908	RXJLZRNXGGYIKN-UHFFFAOYSA-N	490.339	2.408	0	40	JEAB	
CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nc4nc(N)nn4c3C)CC2)cc1	9222088	JTTKQKQBHSQZLJ-INIZCTEOSA-N	499.641	2.303	0	40	JEAB	
Cc1nnc(SCCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)s1	9518747	KZBADGUZBLKHHF-UHFFFAOYSA-N	457.585	2.402	0	40	JEAB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)c1	9525901	AYMOMETYHMBCBJ-OAHLLOKOSA-N	489.912	2.341	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1	9952800	HBACYNIDADFJNI-UHFFFAOYSA-N	487.582	2.199	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3CCCCCC3)CC2)cc1	12877709	HTNPPMMTGJTMNE-QGZVFWFLSA-N	452.573	2.430	0	40	JEAB	
CCN(C(=O)[C@@H]1CC(=O)N(c2ccc(C)c(F)c2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12999375	AQOVNIUIOMUXNT-QGZVFWFLSA-N	479.512	2.021	0	40	JEAB	
O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CCN(c2ncccn2)CC1	13128324	APJPRRBSQCDTNG-UHFFFAOYSA-N	462.539	2.212	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C[C@@H](O)CO[C@@H]2CCCc3ccccc32)CC1	13129954	MVRRDMCZKSQSGT-NFBKMPQASA-N	488.606	2.219	0	40	JEAB	
COc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	15182221	PHPNJDGAYHUGQH-UHFFFAOYSA-N	487.578	2.207	0	40	JEAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)c2ccccc21	15319408	GAAPDSWHBIEVAT-XLXVEECESA-N	467.909	2.243	0	40	JEAB	
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1	30963082	QAQOLAMCLLRJRV-XMMPIXPASA-N	482.606	2.365	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)NC)c3)CC2=O)cc1	32674891	MNSUBTOHLBRNJD-QGZVFWFLSA-N	472.567	2.068	0	40	JEAB	
O=C([C@@H]1CN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c2ccccc2O1)N1CCOCC1	32788107	JKDSTTMTYSAERI-QHCPKHFHSA-N	488.544	2.390	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C)c4)c(=O)c3s2)C1	33141282	OJZBKMSZTBCYKN-HNNXBMFYSA-N	454.556	2.153	0	40	JEAB	
CCCN1CCc2nc(SCC(=O)N3CCN(c4ccccc4OC)CC3)nc(O)c2C1	67291720	BEICBMRQQFUTQP-UHFFFAOYSA-N	457.600	2.400	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc5c(c4)OCO5)no3)C2=O)cc1	101272409	WEVQQWFCXHVBLT-MOPGFXCFSA-N	462.422	2.357	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	222383428	ULAKTSTYRDUXBE-SFHVURJKSA-N	489.594	2.086	0	40	JEAB	
COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	222819352	GQEPPDYAQZTGIQ-INIZCTEOSA-N	482.002	2.274	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)s1	225743364	PHQTXZWWNPGGNP-UHFFFAOYSA-N	470.598	2.476	0	40	JEAB	
COc1ccc(OC)c(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c1	2394653	TXNPZKYGDYIRKJ-WQRHYEAKSA-N	455.492	2.409	0	40	JEAB	
O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1)NC[C@H]1CCCO1	6475222	QUAYKIAAMHHMLQ-LJQANCHMSA-N	489.511	2.356	0	40	JEAB	
Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O	8775647	VOQBCNODOHLUER-UHFFFAOYSA-N	453.886	2.476	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)n1	8776140	RYYQINADSKQNCO-QHCPKHFHSA-N	461.482	2.244	0	40	JEAB	
CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Cc1cccs1	9548768	XEQMKYLFGBVOBX-UHFFFAOYSA-N	479.624	2.264	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2[nH]c3ccccc3n12	9671153	HQLZIAJJQXCPHL-UHFFFAOYSA-N	486.579	2.271	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)NCCc1ccc(OC)cc1	9761921	BMMYMBRMLUAJKE-UHFFFAOYSA-N	451.479	2.156	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)N1CCCc2ccccc21	10150446	ZWQFXZZHFOVUSQ-MRXNPFEDSA-N	476.526	2.371	0	40	JEAB	
O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1	11665871	ZGHBOBJFBKDTTH-UHFFFAOYSA-N	471.452	2.418	0	40	JEAB	
COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(F)c1	12728579	YRGVMZHURSWWAT-UHFFFAOYSA-N	450.488	2.142	0	40	JEAB	
CCN(C(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12858885	DHBDLNLUDPUSIT-INIZCTEOSA-N	481.940	2.227	0	40	JEAB	
O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1	13150939	VKLGZTMXXKXNTB-INIZCTEOSA-N	486.015	2.004	0	40	JEAB	
COc1ccccc1-c1ocnc1C(=O)N1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1	13565429	IJIWKGSLXAFYKT-UHFFFAOYSA-N	484.534	2.455	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)COc3ccc(Cl)cc3)CC2)cc1	15881645	BRTUJOLBCHNNDV-UHFFFAOYSA-N	451.976	2.150	0	40	JEAB	
Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccc(F)cc2)c1	17135567	VSIMVEJUFBYKNY-UHFFFAOYSA-N	480.525	2.091	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(NC(=O)Nc3ccccc3)n2)cc1	17190674	SJILTOQUSSIYJA-UHFFFAOYSA-N	459.553	2.336	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)n2CC	18249115	XBVJWDVYFSLIQD-UHFFFAOYSA-N	483.569	2.477	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1	20040542	IQNAXKNDYYDJAS-UHFFFAOYSA-N	490.563	2.296	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	20244930	MBIFAVYTUPGVOS-UHFFFAOYSA-N	479.555	2.359	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(C)cc1	20674652	KJSNGIAZEOCWAG-PKTZIBPZSA-N	478.549	2.248	0	40	JEAB	
C[C@@H](OC(=O)c1cc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	21590717	HBMDGMCRGJXDRE-OAHLLOKOSA-N	469.519	2.497	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	21911251	FMFCNKUCJQLLPO-QFIPXVFZSA-N	473.595	2.446	0	40	JEAB	
Cc1cc(CN2CCN([C@H](C)C(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)CC2)on1	22254987	MELOTRXIBRHBJV-OAHLLOKOSA-N	469.995	2.032	0	40	JEAB	
O=C(CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)CC1)NC1CC1	22787517	JALMAIGRTDQBHC-SFHVURJKSA-N	457.625	2.384	0	40	JEAB	
O=C(CN1C(=O)CCOc2ccccc21)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	24756558	CYLNLYNIICLWAV-UHFFFAOYSA-N	469.972	2.050	0	40	JEAB	
COc1ccc2c(C)c(CCC(=O)OCCOc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1	32850551	WWWNWCVHXAYIGK-UHFFFAOYSA-N	461.492	2.312	0	40	JEAB	
Cn1c(=O)c2c(SCCCCN3C(=O)c4ccccc4C3=O)nc(C(C)(C)C)nc2n(C)c1=O	32957635	FQZFTHFPJXLJHZ-UHFFFAOYSA-N	481.578	2.493	0	40	JEAB	
O=C(OCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cc2ccccc2oc1=O	33598367	IHBHRZIVSYRTEH-UHFFFAOYSA-N	460.483	2.095	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccccc1C(=O)NC1CC1	36446998	VPOCDOWNMOMGSQ-UHFFFAOYSA-N	482.606	2.013	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	36447675	KSFCVZSYUNCPDV-GOSISDBHSA-N	482.606	2.246	0	40	JEAB	
CCN1CCN(C(=O)[C@H](C)OC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)CC1	40161687	OUVHVDHGOSCFMG-KRWDZBQOSA-N	479.533	2.201	0	40	JEAB	
CSc1cccc(N2C[C@H](C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)CC2=O)c1	49574122	IELOTZWNCWIUQO-VGSWGCGISA-N	481.574	2.272	0	40	JEAB	
COC(=O)c1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)N2CCN(c3ccccc3)CC2)cc1	56959520	QLXROPGOLBBMRM-DEOSSOPVSA-N	487.560	2.486	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O	57010832	IOTKOYQRCGYARD-UHFFFAOYSA-N	480.519	2.082	0	40	JEAB	
Cc1cc(C)c2cc(CN(Cc3nnnn3C[C@H]3CCCO3)C[C@@H]3CCCO3)c(=O)[nH]c2c1	57607723	YGKFXZLZGALUDQ-VQTJNVASSA-N	452.559	2.492	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)CC1	67300858	IFEXEZQJVPULTB-UHFFFAOYSA-N	480.540	2.250	0	40	JEAB	
O=C(CSc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1	89814062	AUEKMUCDFQUIQZ-UHFFFAOYSA-N	452.529	2.222	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]5Sc6[nH]c(=O)sc6C=C45)[C@@H]3C2=O)cc1	101262719	FOHYHWZBAUZCFV-HQFGVMTBSA-N	453.545	2.492	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	101950718	NAGBRRLNSAIHDO-IJCDTIGZSA-N	472.544	2.088	0	40	JEAB	
COc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCOCC2)S(C)(=O)=O)cc1	223438239	VDRRPQQXCCYBQB-UHFFFAOYSA-N	475.611	2.390	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223751822	JDRQYSJBDPFYDN-HNNXBMFYSA-N	495.985	2.388	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223794344	QMORBETZQRWHCY-HNNXBMFYSA-N	453.511	2.284	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224076512	WMGHEHZVBDLZEI-MRXNPFEDSA-N	467.538	2.327	0	40	JEAB	
CC(=O)N1CCC(C(=O)N[C@@H]2CC[C@@]3(CCO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@H]2O)CC1	257307119	SXHOPWFFNNSREH-YWBWYGPRSA-N	458.599	2.359	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)CN(c3ccccc3)C2=O)sc(C(=O)N(C)C)c1C	510214507	YRYAGGCJAOAMIK-UHFFFAOYSA-N	472.523	2.342	0	40	JEAB	
Cc1cccc(C(=O)N2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)n1	2037818739	XFJBVIHMKSHAPL-SANMLTNESA-N	462.550	2.497	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(CC)c3C)c(=O)n2[C@H]1c1ccc(O)cc1	2783353	NRNLLNXJXCNZCU-JCAJYURWSA-N	466.563	2.337	0	40	JEAB	
COc1cc(/C=C/C(=O)OCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)ccc1OC(F)F	3367518	FFMHCSIZXGFPKL-KOEDOTQGSA-N	463.389	2.336	0	40	JEAB	
O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1	4400846	QYQYCUZKCJMDEG-UHFFFAOYSA-N	477.489	2.181	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)C[S@@](=O)C3)cc1	6184137	XKQNTUGDNNZQCF-SSEXGKCCSA-N	462.528	2.276	0	40	JEAB	
COC(=O)c1cc(NCc2cc(Cl)c(OCC(N)=O)c(OC)c2)ccc1N1CCOCC1	9541199	HYIZRXMVIPKBLV-UHFFFAOYSA-N	463.918	2.448	0	40	JEAB	
Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3ccc(F)cc3)n1C[C@H]1CCCO1)c(=O)n2C	9729559	XFBLIVVJBHBQNE-QGZVFWFLSA-N	499.572	2.193	0	40	JEAB	
COc1cc(Br)c(CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1OC	9748354	LVKGPWYRXFPCBS-HXUWFJFHSA-N	487.314	2.409	0	40	JEAB	
COCCN1CN(CN2CN(CCOC)Cn3c2nc2ccccc23)c2nc3ccccc3n2C1	10035346	ZQJRECMJIHXEBT-UHFFFAOYSA-N	476.585	2.411	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(CCOc3ccccc3)CC2)c1	12609248	GLVMBZVCPUVAQR-UHFFFAOYSA-N	486.638	2.374	0	40	JEAB	
C[C@H]1CN(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@H](C)O1	12765724	UKVWFXOCFMPDIN-OALUTQOASA-N	463.644	2.192	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c1	13120976	ATLWYHLCSGMSLZ-QFIPXVFZSA-N	456.524	2.171	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCCO2	13608046	KULGTDIFNOZEKF-INIZCTEOSA-N	473.551	2.002	0	40	JEAB	
O=c1[nH]c(CN(CCCN2CCOCC2)Cc2nc(O)c3sccc3n2)nc2ccsc12	14128740	CHNCIJSVPBXIKX-UHFFFAOYSA-N	472.596	2.419	0	40	JEAB	
COc1ccc(C(=O)N2CCN(Cc3csc(C)n3)CC2)cc1S(=O)(=O)N1CCCC1	14380789	AHLRJUQFLIJYIY-UHFFFAOYSA-N	464.613	2.203	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1	14397777	ROAWHXCZUSAQBI-UHFFFAOYSA-N	499.586	2.032	0	40	JEAB	
COc1ccc(S(=O)(=O)NS(=O)(=O)c2nnc(-c3ccccc3Cl)s2)cc1N	16226976	BTABKKWDCBDXIS-UHFFFAOYSA-N	460.946	2.117	0	40	JEAB	
CCOC(=O)COc1ccccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3cccs3)c(=O)n21	16682854	VFZXWHHFLCJXIZ-SARUNTBLSA-N	498.582	2.412	0	40	JEAB	
COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2)c1	16960636	ODYCHHSQCILETB-UHFFFAOYSA-N	482.497	2.113	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(C)cc2)cc1	19943700	RJJCJAMNNMJWRH-UHFFFAOYSA-N	461.584	2.037	0	40	JEAB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O	21741163	GISNDKSPTQKNRN-QGZVFWFLSA-N	451.302	2.015	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)cc2)CC1	22247754	JHUDXMZQPZDYNA-QFIPXVFZSA-N	489.594	2.276	0	40	JEAB	
O=C(CCc1nnc(-c2ccsc2)o1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	22897166	YTJYBCRYMYYOGE-UHFFFAOYSA-N	456.553	2.145	0	40	JEAB	
C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1	23257602	HMEXWFGAXPHJLL-HDFUYHJRSA-N	482.650	2.239	0	40	JEAB	
CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccc(OC)cc2OC)c1=O	33140961	LLDPOJHIDXOQPK-UHFFFAOYSA-N	473.555	2.286	0	40	JEAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)C2=O)cc1	96551197	FFTJZQJGLPYLEG-QTOVYKFTSA-N	461.565	2.302	0	40	JEAB	
COc1cc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc(OC)c1	101165695	FKUFPRXCLQHFSL-MSOLQXFVSA-N	488.298	2.398	0	40	JEAB	
COC(=O)C1(Br)C2=CC=CC=C1[C@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21	105027340	OUOPOONLCFPQQU-QRTHJKPMSA-N	454.280	2.196	0	40	JEAB	
CCCn1c(=O)sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc21	224273551	CPCJHHXCNVZEOV-UHFFFAOYSA-N	499.636	2.081	0	40	JEAB	
COc1ccc(CCCNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	225406833	NTCZEENXTRBUKM-UHFFFAOYSA-N	476.595	2.406	0	40	JEAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260727366	JBXSIMFHVNWRAQ-LJQANCHMSA-N	475.611	2.446	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)CC1=O	408650588	BRLVSRSPXRKMAX-CYBMUJFWSA-N	479.411	2.389	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	3267584	AVOJEMWWWNAPER-UHFFFAOYSA-N	484.621	2.088	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3-c3cc(C)ccc3C)CC2)cc1	3445112	QDMCJMRAAXSMKF-UHFFFAOYSA-N	486.623	2.213	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C	3455067	WSQMHLFSDDAPAL-KRWDZBQOSA-N	458.536	2.426	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)CC1	9118924	OYJKCPSSIPNYME-UHFFFAOYSA-N	466.567	2.323	0	40	JEAB	
COc1ccc(NC(=O)CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1	9418470	RXHFYLRMKCKUKE-KRWDZBQOSA-N	475.567	2.250	0	40	JEAB	
Cn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nnc1-c1ccncc1	9465742	VWIRUSMLBHXYHK-UHFFFAOYSA-N	499.556	2.496	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)c1	9597125	SIHAWGAYORHDNY-UHFFFAOYSA-N	466.976	2.293	0	40	JEAB	
COc1ccc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1S(=O)(=O)N1CCOCC1	9630585	YPTPKSYGOZFXJT-UVOLFNBBSA-N	494.610	2.213	0	40	JEAB	
Cc1c(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(=O)n(-c2ccccc2)n1C	9884893	RHBHUVNBVZPTSB-UHFFFAOYSA-N	479.562	2.284	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(O)cc2)n2nnnc2N1	10232031	VHAHZLPTECRAKU-INIZCTEOSA-N	456.256	2.466	0	40	JEAB	
CC(C)[C@H](c1nnnn1C(C)(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13498788	XDRNUGAIADGNSU-HXUWFJFHSA-N	456.547	2.232	0	40	JEAB	
O=C(CN1CCN(C(=O)CNC(=O)c2ccccc2)CC1)Nc1ccc(OC(F)(F)F)cc1	14142154	WUHWRNQRZBCHAP-UHFFFAOYSA-N	464.444	2.098	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1	14230885	MLNYRXIOSZWYOO-UHFFFAOYSA-N	471.988	2.092	0	40	JEAB	
CCOc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1	17316036	AYHDNCGGBWHMTF-UHFFFAOYSA-N	478.534	2.364	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1	19593911	OACMOUNOFCLMID-DEOSSOPVSA-N	489.580	2.077	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	20757497	PJFNFMLIJCUIDD-ZUVQJFRASA-N	458.518	2.086	0	40	JEAB	biogenic
COc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC	22516272	HLBFKURROZVLEP-AWEZNQCLSA-N	452.529	2.364	0	40	JEAB	
CCOC(=O)C1=C(CN(C)Cc2ccnn2CC)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1	22707661	FIGHXWCUNVDMMV-JOCHJYFZSA-N	471.558	2.361	0	40	JEAB	
CCn1nnc2cc(C(=O)N3CCN(Cc4nc5sc(C)c(C)c5c(=O)[nH]4)CC3)ccc21	23909419	MNIJVHAGIBGACB-UHFFFAOYSA-N	451.556	2.324	0	40	JEAB	
COc1ccc(Nc2nnc(SCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)s2)cc1	35362824	LXMUOJRPRJEZLA-UHFFFAOYSA-N	476.628	2.149	0	40	JEAB	
Cc1c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(=O)n(-c2ccccc2)n1C	38850202	HHWHXCYWKLZSAA-GOSISDBHSA-N	476.942	2.304	0	40	JEAB	
O=C(Cn1c(-c2cccs2)noc1=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21	48365670	KWHPVBSJQPWZNG-UHFFFAOYSA-N	474.564	2.329	0	40	JEAB	
CSc1ccc(CNC(=O)Cn2nc3c(N4CCN(c5ccccc5)CC4)nccn3c2=O)cc1	49400127	GSRGENNRNVIZCF-UHFFFAOYSA-N	489.605	2.256	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)[C@@H](C)NC(=O)c2cccc(Cl)c2Cl)C1	58245487	KUQGMRBQEYGFPX-KGLIPLIRSA-N	472.369	2.372	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222505632	TWEHRUHCMQMQPY-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)n1	222861566	APQZSONOGMNSKP-UHFFFAOYSA-N	473.624	2.475	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223980786	XBGXDIHHFPZNER-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)ccc21	225694898	GHWZIFRHZAFUBU-UHFFFAOYSA-N	450.494	2.457	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1	229678147	GKJAFZSRTUSKNQ-UPZYVNNASA-N	459.458	2.063	0	40	JEAB	
CC(=O)N[C@H]1[C@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@H]1OCCOc1ccc(Cl)cc1Cl	247957544	UBTBEMLSCQKAMX-RSJGLCBASA-N	450.315	2.131	0	40	JEAB	biogenic
Cc1cc(C)n(CC(=O)NC[C@@H](O)[C@]23CC[C@@H](N(C)C)[C@H](O)[C@](C)(C[C@@H](c4ccccc4)C2)O3)n1	257281753	OQVVNYNNFUDTSG-UBSPVUBISA-N	484.641	2.154	0	40	JEAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cn(C)nn2)Cc2ccc(Cl)cc21	643588200	BZWXODKWKOPOSK-UHFFFAOYSA-N	462.982	2.204	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1	2651215	OJVVGZJNWIJHHM-KRWDZBQOSA-N	479.605	2.415	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccn(CC)n3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2786868	PHJYQZJTHOYHSB-YMFQVDJJSA-N	482.562	2.032	0	40	JEAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)N1CCc2ccccc21	3247770	OWXICOOHBWFXJJ-UHFFFAOYSA-N	486.575	2.439	0	40	JEAB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)COc5ccccc5)CO[C@H]34)n2)cc1	5433749	ONKVCZISFHNXJY-NEUULRRLSA-N	462.506	2.294	0	40	JEAB	biogenic,in-vitro
COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	9465203	KNDNURAXISMVKD-HZPDHXFCSA-N	478.567	2.440	0	40	JEAB	
CCN(CC)c1ccc(NC(=O)[C@H](C)NC(N)=O)cc1S(=O)(=O)Nc1ccccc1OC	9493895	JKCRWBRLIFYVGQ-AWEZNQCLSA-N	463.560	2.338	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(-n2cnnn2)c1	9714148	HAGOJWXYLIHTET-UHFFFAOYSA-N	456.528	2.488	0	40	JEAB	
CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1	10601411	OZZHULKACWVSOM-INIZCTEOSA-N	461.540	2.005	0	40	JEAB	
COc1ccccc1[C@@H]1N=C2NCN(CCCN3CCOCC3)CN2c2nc3ccccc3n21	12322048	JKDLLXMVDBXVTH-HSZRJFAPSA-N	461.570	2.310	0	40	JEAB	
COc1ccccc1N(CCC(N)=O)C(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1	12763022	USKGNQHFRBNMNM-UHFFFAOYSA-N	487.578	2.207	0	40	JEAB	
Cc1c(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	12892062	SXPCDPOSDZZPEX-PMACEKPBSA-N	467.499	2.331	0	40	JEAB	biogenic
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1	14185249	RKJLSIPYSKVTCG-UHFFFAOYSA-N	466.475	2.316	0	40	JEAB	
Cc1c(C)c2c(OCC(=O)N(C)CC(=O)N3CCN(C)CC3)cc3c(c2oc1=O)CCC(C)(C)O3	20760046	SMXLONLAACHEGM-UHFFFAOYSA-N	485.581	2.125	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)cc1C	20980879	LQMBNUQCNDHYAU-XQFWAAQXSA-N	486.590	2.338	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	23958577	MNEOBVXVYBAIST-NRFANRHFSA-N	475.586	2.375	0	40	JEAB	
COc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1	34858813	KODUMXCVIKDNJD-UHFFFAOYSA-N	459.553	2.310	0	40	JEAB	
O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1CC(=O)NC[C@@H]1CCCO1)CSC2	35127733	GGMXDKIRLYAJRT-VOKGJARPSA-N	456.524	2.306	0	40	JEAB	
C[C@H](OC(=O)/C=C/C(=O)O[C@H](C)C(=O)NCCc1ccccc1)C(=O)NCCc1ccccc1	36757878	PGYXIJCFPYTJQO-GTYFJUDLSA-N	466.534	2.124	0	40	JEAB	
NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(S(=O)(=O)C(F)F)cc1	40152904	UMZRYIZBVXUIOK-UHFFFAOYSA-N	497.339	2.122	0	40	JEAB	
O=C(NCc1ccncc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945543	UWQBMLCDUGMZAE-NRFANRHFSA-N	451.502	2.110	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1ccc2c(c1)OCCO2	67207225	QEWLYCJWOIQRIA-UHFFFAOYSA-N	493.497	2.412	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@H]34)[C@@H]2C1=O	217621313	YIMRWTWFPZWXIE-YYDGFGFDSA-N	462.574	2.446	0	40	JEAB	
COC(=O)c1ccc(OC)c(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	223837826	GHAPYXPYYLRQTB-UHFFFAOYSA-N	478.523	2.438	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1ccc(Cl)c(Cl)c1	408610924	PCLXQHMHOKBWMX-UHFFFAOYSA-N	466.368	2.041	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CC1	409005794	WBCSJANMTXMAAL-UHFFFAOYSA-N	489.594	2.229	0	40	JEAB	
COCCNC(=O)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)c2ccc3c(ccn3C)c2)C1	2055785388	VTVUQIKXDLZRHA-XMMPIXPASA-N	450.543	2.015	0	40	JEAB	
Cc1cccc(-n2c(S[C@@H](C)C(=O)NC(N)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	2618402	SYNFNQKMVFXYMS-AWEZNQCLSA-N	488.595	2.169	0	40	JEAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(CCCO)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	6074582	VMPXVFSYTWDHTN-JOCHJYFZSA-N	498.559	2.355	0	40	JEAB	
CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)n[nH]c1=O	8709395	YGAJAVZAVMDEOK-HUUCEWRRSA-N	467.617	2.379	0	40	JEAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)ccc1Cl	8801790	MZEQXVHBSVQKGA-JOCHJYFZSA-N	490.969	2.312	0	40	JEAB	
CCOc1ccc(CCNC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1OCC	8825637	FYFOWPJGSFELMR-UHFFFAOYSA-N	484.958	2.301	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(C)C)C(=O)O	8876649	RSVJXHSBPKCIEB-OPOADAIRSA-N	461.584	2.401	0	40	JEAB	biogenic
C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)C1	9128309	XSSOQMPDACWODQ-HZPDHXFCSA-N	480.612	2.354	0	40	JEAB	
Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1	9192488	BZOLMQSFDQXCNI-UHFFFAOYSA-N	459.506	2.490	0	40	JEAB	
Cc1c(-c2ccccc2)sc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)c1C(=O)N1CCOCC1	9885140	LXWGVDUAERUNEL-SFHVURJKSA-N	491.635	2.253	0	40	JEAB	
COc1ccc(NC(=O)CNC(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1	10219376	VYIJKSUPWIXMEL-UHFFFAOYSA-N	483.546	2.238	0	40	JEAB	
Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCOCC1	10806352	LYNOXDGGCBZEEB-AWEZNQCLSA-N	467.931	2.248	0	40	JEAB	
CCOC(=O)c1sc2nc(Cc3nnc(N4CCOCC4)n3-c3ccccc3)[nH]c(=O)c2c1C	12517556	BJUIBSXTAIVDHW-UHFFFAOYSA-N	480.550	2.478	0	40	JEAB	
CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCC1	12557299	PUIDBCFMMHVKEZ-UHFFFAOYSA-N	454.526	2.369	0	40	JEAB	
Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1	12997176	KIHMYWKJTFWYPS-UHFFFAOYSA-N	498.527	2.346	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccc4c(c3)CCO4)CC1)C2=O	14014208	VGPKBJKLDJIUOQ-HFJWLAOPSA-N	468.598	2.403	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc(C)c(C)c(C)c2C(N)=O)C1=O	14240896	PJGHAWDZOCMKMB-QFIPXVFZSA-N	455.540	2.086	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1	14245984	LUSHGKSAMMVUSD-UHFFFAOYSA-N	476.574	2.253	0	40	JEAB	
Cc1cc2ccccc2n1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	14670979	LMKKKNBXTNAIBA-UHFFFAOYSA-N	498.605	2.446	0	40	JEAB	
COc1cccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)c1	16960324	GZDYQEBTVJIMLD-FQEVSTJZSA-N	460.483	2.375	0	40	JEAB	
O=C(N[C@H](N1CCOCC1)C(Cl)(Cl)Cl)N[C@H](N1CCOCC1)C(Cl)(Cl)Cl	19203587	OASQPVJKTIMCPD-NXEZZACHSA-N	493.046	2.343	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CCN2CCN(CCC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1	19881265	KNUNNNZXHGDPCA-UHFFFAOYSA-N	496.564	2.235	0	40	JEAB	
CCCc1nc(C)c2c(=O)[nH]c(-c3cc(OCC)ccc3S(=O)(=O)N3CCN(CC)CC3)nn12	21985943	LFWVHRZBSXWGQS-UHFFFAOYSA-N	488.614	2.070	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	22227593	BVQJUOPFPWXEBG-UHFFFAOYSA-N	468.597	2.399	0	40	JEAB	
CC[C@@H](C)[C@@H](C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12)N1C(=O)c2ccccc2C1=O	32724154	ZPNVDDSVAKNGND-VLIAUNLRSA-N	473.489	2.335	0	40	JEAB	
Cn1c(=O)c2cc(C(=O)NCc3cn(Cc4ccccc4)nc3-c3ccccc3)cnc2n(C)c1=O	32902535	KWWKCQGWGUHADL-UHFFFAOYSA-N	480.528	2.474	0	40	JEAB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NCCCOC(C)C)CC1	33310064	KIXLODOWROWWKH-UHFFFAOYSA-N	498.049	2.438	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222626761	QEQGTGSQJDNGQS-CQSZACIVSA-N	455.939	2.263	0	40	JEAB	
CC[C@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(F)cc2)s/c1=C\C(=O)c1cc(OC)cc(OC)c1	255961515	IFBPMDYJVOGUCE-LTKMGRAMSA-N	498.576	2.473	0	40	JEAB	
CN(C)C(=O)[C@@H]1C[C@@H](NC(=O)C(C)(C)NC(=O)Cc2ccc(F)cc2)[C@H](c2ccccc2)N1C	257332384	XXCDBIQWKHOBIG-GIWBLDEGSA-N	468.573	2.281	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)ccc21	408622134	MPENGALKJIRNEU-UHFFFAOYSA-N	467.345	2.044	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)CC1	408636102	SEEGFJVMFLXUEK-MRXNPFEDSA-N	488.006	2.440	0	40	JEAB	
COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCN(Cc3c(C)noc3C)CC1)C=C2	524735476	DXUJANGEMQBLFL-UHFFFAOYSA-N	468.554	2.399	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OC	1333237	PIIXMZAKHVMBMV-UHFFFAOYSA-N	454.570	2.009	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C3CCOCC3)C2)cc1	3841427	IHXDRAZUYXNRKO-DLBZAZTESA-N	459.568	2.256	0	40	JEAB	biogenic,in-vitro
CCOc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2c1	6196606	ICGKEGDVZQOCNK-UHFFFAOYSA-N	474.535	2.287	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1	8601374	IFKPZOQWMKPRAV-HXUWFJFHSA-N	460.483	2.375	0	40	JEAB	
C[C@H]1CCCCN1CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	8706847	UBIMGMLFFFVTSY-FQEVSTJZSA-N	478.659	2.302	0	40	JEAB	
O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	8789868	WAOXBBSUUZMITJ-NZQNYPKQSA-N	453.882	2.125	0	40	JEAB	biogenic
CCn1c(CSc2nc3nc(C)cc(C)n3n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	8862345	COAJWKHXMQDKMH-UHFFFAOYSA-N	487.611	2.424	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nccs1	9303489	TZABQLPVLMDWNJ-PBHICJAKSA-N	468.576	2.462	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1nccs1	9303490	TZABQLPVLMDWNJ-YOEHRIQHSA-N	468.576	2.462	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)o2)cc1	9412725	NXLLSYBTVBOFGA-UHFFFAOYSA-N	490.538	2.281	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N[C@@H]1CCCc2ccccc21	9597049	GQBUZCVEDYROCS-OAQYLSRUSA-N	476.526	2.197	0	40	JEAB	
C[C@H](Nc1cccc(N2CCCC2=O)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12586282	RHRQYDAVCMBTLL-KRWDZBQOSA-N	472.567	2.273	0	40	JEAB	
C[C@@H](C(=O)N(C)Cc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12685791	LCFLZWHWKGWBBW-SFHVURJKSA-N	491.585	2.340	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1	13148711	ISUSGPCQSMWXMJ-IBGZPJMESA-N	475.592	2.088	0	40	JEAB	
CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccco1	13608558	KDMILPMJFAEGKS-FQEVSTJZSA-N	465.547	2.277	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H]2[C@@H]3C(=O)N(c4nc5cc(OC)ccc5s4)C[C@]34C=C[C@H]2O4)CC1	15905386	SSFUJXVYTPCDRT-NAOGDZDTSA-N	497.573	2.393	0	40	JEAB	
Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1	16050646	AYSNANYBDYAFFN-UHFFFAOYSA-N	477.517	2.364	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nnc(-c2ccccc2)s1	18703444	KZVWQJBEPCUUQR-UHFFFAOYSA-N	460.537	2.487	0	40	JEAB	
CS(=O)(=O)c1cnc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nn2c1N	20386582	TVKHEKQOEQNUBB-UHFFFAOYSA-N	463.567	2.022	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)no1	21441411	KSWOHRXRCOIRJY-AWEZNQCLSA-N	473.511	2.069	0	40	JEAB	
Cc1ccnc(NC(=O)C2CCN(C(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)CC2)c1	40150287	ZRBNSDGAHVXLCU-HXUWFJFHSA-N	486.594	2.338	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	55408666	CAODNPXKRVIDJO-VQTJNVASSA-N	464.971	2.414	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	59418453	ZZCMTWACNGTZDZ-JCAJYURWSA-N	465.531	2.211	0	40	JEAB	
CCOc1ccc(-n2ccn(CC(=O)Nc3cc(OC)c(OC)c(OC)c3)c(=O)c2=O)cc1	67256136	VBAROXAIALXMID-UHFFFAOYSA-N	455.467	2.062	0	40	JEAB	
CS(=O)(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1	100188610	MQRHPDQCTAVEGJ-IBGZPJMESA-N	465.934	2.337	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1	100774329	XBVKXEYXICWOSC-LVEJAMMSSA-N	499.605	2.283	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C12C[C@H]3C[C@H](C1)CC(n1cncn1)(C3)C2	100863303	HWMXDIBETBHRPS-YUOVDFJASA-N	471.583	2.233	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223660679	REESNGCYIDZXPL-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
Cn1c(=O)sc2cc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)ccc21	225054130	HULTZTCTAWFFLK-OAHLLOKOSA-N	453.929	2.419	0	40	JEAB	
Cc1ccccc1-c1noc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	225565676	OEVZPJJTXXSDAT-UHFFFAOYSA-N	456.524	2.338	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	247838850	KCYWLJXGKNZHBW-AVJFOWIRSA-N	458.518	2.168	0	40	JEAB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@H](CNC(=O)COc1cc(F)ccc1F)OC2	1565556544	VMLGVRUEEKARIR-QGZVFWFLSA-N	470.476	2.265	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O	927870	NSCQQYLTXUBEOP-UHFFFAOYSA-N	462.510	2.289	0	40	JEAB	
C[C@H]1C[C@H](C(F)(F)F)n2ncc(CNC(=O)c3c(I)cnn3C)c2N1	2787428	BNYOPLJQIVCQJF-OIBJUYFYSA-N	468.221	2.459	0	40	JEAB	
CCN(CC)CCCNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	6193076	CZGBZFNOZUIRFX-UHFFFAOYSA-N	461.632	2.227	0	40	JEAB	
Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)n2)c1	8973615	UXXPPRCSIDLTRF-UHFFFAOYSA-N	462.491	2.384	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)cc1	9191172	OCJMNVMJABSPJB-JXFKEZNVSA-N	473.551	2.144	0	40	JEAB	
Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC[C@@H]4CCCO4)s3)CC2=O)cc1	9517912	JIFKKJZKFBQWER-ZBFHGGJFSA-N	475.596	2.225	0	40	JEAB	
CCCCN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9642696	YMBVUPWKSHWXTM-UHFFFAOYSA-N	454.531	2.091	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(S(N)(=O)=O)ccc21	9809738	HQBKFBWTHUGCMY-VZCXRCSSSA-N	465.578	2.133	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)c5c(OC)cccc5OC)CC4)ncnc32)c1	9851206	CFEBLRATWGXXFB-UHFFFAOYSA-N	475.509	2.199	0	40	JEAB	
O=C(COC(=O)CCNC(=O)c1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	9985944	MCPJKHSQUCLCNI-UHFFFAOYSA-N	497.957	2.409	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(I)cc1	9987426	LGBDSDVLARSGRP-UHFFFAOYSA-N	492.360	2.304	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1OC	11529949	SBRVPJRQWDKMAA-UHFFFAOYSA-N	456.904	2.403	0	40	JEAB	
CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1	12264006	KFNAPMDPPCWOGU-LJQANCHMSA-N	490.607	2.463	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1	12467204	OMPJYAUBFJASQI-HXUWFJFHSA-N	497.577	2.297	0	40	JEAB	
O=C(NCCN1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1	12536148	CABXYGQMRXSTSR-UHFFFAOYSA-N	468.373	2.312	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)C(C)C)cc1	12811226	FSMMSEYFSQPMFH-FGZHOGPDSA-N	474.579	2.441	0	40	JEAB	
COc1cc(OC)c(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC	15969791	LRAKNWYMZGVWTL-UHFFFAOYSA-N	451.497	2.090	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1	16977787	VHQLWAWOZLEZNK-HSZRJFAPSA-N	486.569	2.419	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1	19526474	QGZKKIIHZSGPJY-UHFFFAOYSA-N	451.614	2.224	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	19529480	KVLSWAOUJDUDDR-UWHHFBIGSA-N	468.506	2.484	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(C)(=O)=O)cc1	20109166	MOXKNAMTXVAEDD-OAHLLOKOSA-N	499.611	2.184	0	40	JEAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)c(OC)c1	20488534	CUJKZJIVEIOJNS-AWEZNQCLSA-N	452.529	2.364	0	40	JEAB	
CCN(CC)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1	21372557	FZANRULQYSGBKD-UHFFFAOYSA-N	451.589	2.487	0	40	JEAB	
CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1	22851489	UYZACCIRAYUMDI-OAQYLSRUSA-N	470.545	2.306	0	40	JEAB	
O=c1c2ccccc2nnn1CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1	23956424	MTZUASXHQDEQQK-UHFFFAOYSA-N	467.530	2.271	0	40	JEAB	
Cc1c(NC(=O)[C@@H]2CS[C@@H](Cc3ccc(F)cc3)C(=O)N2)c(=O)n(-c2ccccc2)n1C	25462314	ASRISOHBKNGFGC-OALUTQOASA-N	454.527	2.405	0	40	JEAB	
CNS(=O)(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)ccc1C	30859773	ZBAPZECNVGGJJF-OAHLLOKOSA-N	471.626	2.312	0	40	JEAB	
Cc1ccccc1Cn1c(=O)c2c(N3CCN(C(=O)c4ccco4)CC3)ccnc2n(C)c1=O	36685811	BSJFEEIVPKOCGE-UHFFFAOYSA-N	459.506	2.007	0	40	JEAB	
CCn1cc(C(=O)NCCc2cccnc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338590	OTDQRWGWAZXRPP-UHFFFAOYSA-N	496.637	2.398	0	40	JEAB	
COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	100253322	OIADLBBNMWHXHK-VWEIPLKFSA-N	481.936	2.243	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222378032	YTHRANUPCHMUSZ-QGZVFWFLSA-N	459.568	2.127	0	40	JEAB	
CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	223265830	WACIHBDWBZTHMM-DEOSSOPVSA-N	453.583	2.494	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc2c(c1)OCCO2	223363344	TXNAJEGFOPWNGQ-UHFFFAOYSA-N	462.524	2.059	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)c2cccs2)CC1	224737281	SDRXUSXSVDENAW-UHFFFAOYSA-N	463.625	2.297	0	40	JEAB	
COc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225689550	CHOCCZMFUXHFEJ-IBGZPJMESA-N	475.611	2.446	0	40	JEAB	
Cc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1	408574846	DLLVGXDHDAKILZ-OAQYLSRUSA-N	494.592	2.204	0	40	JEAB	
Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H](C)O)CC3=O)cc2)c(C)c1	408615619	RGVYQFMUHZVFEX-RBUKOAKNSA-N	453.539	2.479	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	408660146	KZAQERKMDAUKQD-LRGYGIHKSA-N	456.495	2.156	0	40	JEAB	
CCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C1=O	409243039	USCUFLHAZCAHKO-KPKJPENVSA-N	474.251	2.456	0	40	JEAB	
O=C(c1ccc(O)nn1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1	643574985	HEISVWPBZVAVAW-UHFFFAOYSA-N	454.527	2.102	0	40	JEAB	
CC(C)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](C=CCOc3ccccc3C1)C2	958317868	UZVUPYIHUKUORR-GOTSBHOMSA-N	482.625	2.001	0	40	JEAB	
O=C(CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)N1CCO[C@@H]([C@@H]2CCCO2)C1	1545727792	ZBXOCJXXXNFIQO-UONOGXRCSA-N	456.870	2.044	0	40	JEAB	
COc1ccc(CCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c(OC)c1	2691809	ITYZJQMXIOQWNQ-UYAOXDASSA-N	475.592	2.357	0	40	JEAB	
O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)N[C@@H]1CCS(=O)(=O)C1	3351949	KLYREQZQXTXPIL-QGZVFWFLSA-N	486.575	2.118	0	40	JEAB	
CCOC(=O)c1c(NC(=S)NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)sc2c1CCCC2	8764048	KFUJJQXCUVGFKG-OGRXGRENSA-N	487.603	2.424	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)NCc1ccc2c(c1)OCO2	9129321	HHMMNEVGUDCWNS-UHFFFAOYSA-N	482.514	2.367	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	9290872	OOBCEOGPOBAUTE-FGZHOGPDSA-N	496.564	2.241	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cn(Cc2ccccc2)nn1	9549938	FBEDVMXWQRLASA-GLCJEOIMSA-N	468.583	2.171	0	40	JEAB	
COC(=O)c1cc(NC(=O)CSc2nnnn2-c2cc(C)ccc2OC)cc(C(=O)OC)c1	9665222	QUBJXYNDWMADIW-UHFFFAOYSA-N	471.495	2.283	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccnc(Cl)c1	9670285	ADENCAWCEXNIED-UHFFFAOYSA-N	458.323	2.078	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1	9712340	NCIWWPPXWOEJHM-UHFFFAOYSA-N	479.566	2.432	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)cnc2c1	10009908	XVMHROUNTIQDNT-UHFFFAOYSA-N	456.886	2.312	0	40	JEAB	
CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c2ccccc21	12897601	XYKSXIODJVDYRS-UHFFFAOYSA-N	478.521	2.024	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2)C[C@@H](C)O1	12973504	XGRZXJQCDMZTQM-GASCZTMLSA-N	476.507	2.009	0	40	JEAB	
CCCCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC)cc1)[C@H](NC(=O)c1ccccc1)C(=O)N2	13131871	SJXXYNCSAQFYFW-CTNGQTDRSA-N	476.533	2.238	0	40	JEAB	
CC(C)[C@H](C(=O)NCc1ccccc1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13150926	AHORUBVHQPDXMJ-XUZZJYLKSA-N	487.622	2.314	0	40	JEAB	
CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150960	SGRLHFUTHJEIJO-UHFFFAOYSA-N	455.577	2.499	0	40	JEAB	
COc1ccc(CN(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1	13501322	USPMRIUWXVYQKR-FQEVSTJZSA-N	454.527	2.133	0	40	JEAB	
O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1)NC1CCCCC1	13502725	NSDWWBCEXLXJKY-UHFFFAOYSA-N	487.578	2.171	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc1S(=O)(=O)N(C)Cc1ccccc1	14095391	MLUQDGGAKQAPNB-UHFFFAOYSA-N	471.579	2.210	0	40	JEAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@H]1CCCO1)[C@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccccc21	20758540	MEFZBYYTEFJSPO-FBTAJULRSA-N	470.529	2.310	0	40	JEAB	biogenic
Cc1sc2nc(CN3CCN([C@H](C)C(=O)N4CC(=O)Nc5ccccc54)CC3)[nH]c(=O)c2c1C	22804125	PGPMBVPIOQYDEU-OAHLLOKOSA-N	480.594	2.093	0	40	JEAB	
CCn1c(CN2CCN(c3ncccn3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	23956118	QKMCKBWBPXSQHT-UHFFFAOYSA-N	469.615	2.343	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(S(C)(=O)=O)cc1	24213129	GXEZXELVJHWDDJ-HOCLYGCPSA-N	456.611	2.430	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc5oc(=O)ccc5c4)CC3)n2)cc1	25672440	FNJQFDMOWGSELO-UHFFFAOYSA-N	482.518	2.358	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCOc4ccccc43)cc2)C[C@@H](C)O1	26768515	VKXVMNCUYJHGFB-CALCHBBNSA-N	473.551	2.239	0	40	JEAB	
CCOc1ccccc1N1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)CC1	32999413	HZSQBHFAVPTTBL-UHFFFAOYSA-N	479.624	2.059	0	40	JEAB	
C[C@@H](NCC1(N2CCOCC2)CCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	33039557	NAAJBRIIBZZMGE-HXUWFJFHSA-N	478.659	2.423	0	40	JEAB	
COc1ccc(CNC(=O)Cn2ccn3nc(-c4ccc5c(c4)OCO5)cc3c2=O)cc1OC	35506041	VDOMFFDUNOOZMU-UHFFFAOYSA-N	462.462	2.225	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c2)CC1	36447704	YJVBPXSZBJYDMH-UHFFFAOYSA-N	470.595	2.114	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc1	40388797	GATPGVGOMGDMNJ-BBRMVZONSA-N	453.499	2.247	0	40	JEAB	
COc1ccccc1-c1ccc(=O)n(CC(=O)N2CCN(c3ccc(-c4ccccn4)nn3)CC2)n1	56903606	VOWWRUBBFGJKMS-UHFFFAOYSA-N	483.532	2.120	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1	57478305	MHMAXPXWIIRQTG-QFIPXVFZSA-N	454.502	2.438	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1	57607877	HLNNOOZJLXGCRY-FQEVSTJZSA-N	450.499	2.498	0	40	JEAB	
CCn1c(=O)n(CCC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)c2ccccc21	96926624	OYJIOXHNOKNQMU-XMHGGMMESA-N	465.535	2.461	0	40	JEAB	
C[C@H]1Cc2cc(C(=O)Nc3ccccc3-n3ncc4c(=O)[nH]cnc43)ccc2N1S(C)(=O)=O	106226561	ZIBLGWBTHUYBHH-ZDUSSCGKSA-N	464.507	2.072	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCC[C@@H](C)C4)nc(=O)c32)cc(OC)c1OC	139081650	AJJOVVXGKYQDKS-TZMCWYRMSA-N	471.514	2.097	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222572736	CKRZRVOUDUKABS-MRXNPFEDSA-N	451.976	2.432	0	40	JEAB	
CCS(=O)(=O)N1CCC(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1	222612043	OVWMXCDFFHIMOU-HSZRJFAPSA-N	485.606	2.201	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223077021	WAYKIMAMIGOFLD-HXUWFJFHSA-N	491.610	2.332	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1	224347518	FLRXUMSGBVUBOX-UHFFFAOYSA-N	450.904	2.336	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)O)C(=O)[C@@H]43)[C@H]12	238882023	BUFQNSODZOQQLO-DMXKWFPFSA-N	472.544	2.003	0	40	JEAB	
CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1)N1CCCNC1=O	255995347	PSXHIAOZPOGORP-WSOYEBOPSA-N	466.626	2.475	0	40	JEAB	
O=C1CCCN1CCC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1	257328826	XHFYNQDRYXYYKI-VWLOTQADSA-N	475.561	2.075	0	40	JEAB	
COc1ccc(CC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cc1	585283761	HBXPLTOSHKHCOK-SANMLTNESA-N	486.540	2.302	0	40	JEAB	
CN1CC[C@@H](CNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1	643558445	LTOFQVKENLIGGZ-NRFANRHFSA-N	456.631	2.058	0	40	JEAB	
COCCN(C(=O)CSc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3344955	JFIFMSQOLNMUAK-UHFFFAOYSA-N	481.534	2.080	0	40	JEAB	
COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC	8582843	RROWKXZUTWXYJR-UHFFFAOYSA-N	452.916	2.382	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccncc1	9060759	VWOGRJYRMFTBFK-RXVVDRJESA-N	476.574	2.079	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)N1CCCC1	9418683	MYMFPDQOOCHSLJ-OPYAIIAOSA-N	465.616	2.249	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O	9494627	QMJTZAJBTIDGPY-HSZRJFAPSA-N	452.467	2.049	0	40	JEAB	
CCc1ccccc1NC(=O)CNC(=O)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21	9533132	GMAFNLOEGZVIER-LJQANCHMSA-N	454.552	2.307	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCCC(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1C	10375949	AQQYPOYVNHTWSS-UHFFFAOYSA-N	493.651	2.331	0	40	JEAB	
COc1cccc(NC(=O)CSc2nc(CC(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1	11758099	DBMHEBKTAAIRQG-UHFFFAOYSA-N	457.556	2.355	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)N2CCCC2)cc1	12684983	XOILFLJWDQCMDP-QHCPKHFHSA-N	473.595	2.283	0	40	JEAB	
O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12883225	RXPFBMONADZOPT-IBGZPJMESA-N	466.519	2.340	0	40	JEAB	
O=C([C@@H]1CN(C(=O)CCCn2c(=O)oc3ccccc32)c2ccccc2O1)N1CCOCC1	12907309	FSDNGBJUXSRBJE-NRFANRHFSA-N	451.479	2.028	0	40	JEAB	
Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	13128796	JQXXNTJTHDWFEW-QHCPKHFHSA-N	493.651	2.131	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCCc1cccc(F)c1	13608820	DRMOFMWRVFGSHP-UHFFFAOYSA-N	479.549	2.231	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc(OC)cc(OC)c5)CC4)ncnc32)cc1	15884048	UZUSEKRSFWLJIM-UHFFFAOYSA-N	475.509	2.199	0	40	JEAB	
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	18114841	PWTAFWAQCZKWSE-UHFFFAOYSA-N	462.572	2.445	0	40	JEAB	
CN(Cc1ccco1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	21283674	FURGUOSEMJYZMV-UHFFFAOYSA-N	492.550	2.043	0	40	JEAB	
CCN(C(=O)COC(=O)c1cc2c(s1)CCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21995291	QJFNEXPRTDMGPH-UHFFFAOYSA-N	482.562	2.317	0	40	JEAB	
COc1cc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)cc(OC)c1OC	23157982	RNEZXCDHLBTRBU-INIZCTEOSA-N	461.544	2.117	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)NS(=O)(=O)c2cc(C)ccc2C)CC1	24471872	CQZIHFSDCCAICN-SFHVURJKSA-N	471.645	2.441	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1cc(C)n(CCOC)c1C	25702611	XFEXRSYZTNMUHM-UHFFFAOYSA-N	490.553	2.371	0	40	JEAB	
CC(C)n1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28555889	OQEPEFPKFPOGRN-UHFFFAOYSA-N	470.551	2.260	0	40	JEAB	
Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	29989620	MTDAYLBQLUNVJG-JOCHJYFZSA-N	493.589	2.487	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1	56945782	SGMMFNLBLVWNTI-NRFANRHFSA-N	494.523	2.443	0	40	JEAB	
Cc1noc(CCCn2c(=O)c3cc4c(cc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)OCO4)n1	62728281	UVLYZQOHRWZVOG-UHFFFAOYSA-N	495.467	2.302	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccc(F)c5)CC4)c3CO2)cc1	97943583	LSPNIJMMRDCFBE-NRFANRHFSA-N	465.485	2.296	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(SC)c4)[C@@H]3C2=O)cc1OC	101169861	XXKAQJRAZJJGNE-OALUTQOASA-N	455.496	2.358	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222526294	GXWNRHFEMDBAKX-OAHLLOKOSA-N	484.981	2.255	0	40	JEAB	
COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1	225430180	WDUOYSBRWFNIRI-OAHLLOKOSA-N	464.540	2.224	0	40	JEAB	
CCOc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1ccccc1OC	256055864	WPYHJSHLMMLMLB-ODLFYWEKSA-N	452.492	2.124	0	40	JEAB	
CCNS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OCC	408701231	UQYZOAKMTMNLKR-UHFFFAOYSA-N	475.567	2.070	0	40	JEAB	
CCN(CC)C(=O)CN1CCC2(CC=CC[C@@H]3COCC[C@@H]3NC(=O)[C@@H](CC(C)C)NC2=O)CC1	2037879663	KIEHWNOAGVNNRV-XPWALMASSA-N	490.689	2.339	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)nc21	720914	KKYNZQLSWIDACW-UHFFFAOYSA-N	468.539	2.037	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1C[C@@H]1CCCO1)OCCO3	1373823	NEBNELWHZUEMGK-IBGZPJMESA-N	478.509	2.260	0	40	JEAB	
Cc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3439614	QUYYXBDCAZQQCS-MRXNPFEDSA-N	488.595	2.111	0	40	JEAB	
COc1cc2c(cc1NS(C)(=O)=O)c(C(=O)OCc1ccccc1)c(C)n2S(C)(=O)=O	8870484	BIIKFMRHICAJJI-UHFFFAOYSA-N	466.537	2.495	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccn1	9343623	RNMUCGODUXFNBZ-HMFYCAOWSA-N	490.601	2.469	0	40	JEAB	
O=C(CSc1nnc(-c2cccnc2)o1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	9514911	QMYSQJZPYAAVFW-RIYZIHGNSA-N	471.564	2.369	0	40	JEAB	
CCOc1ccc(N2C[C@H](C(=O)NCc3nnnn3-c3ccc(OCC)cc3)CC2=O)cc1	9570540	AAEWDNXQIGWQPT-MRXNPFEDSA-N	450.499	2.129	0	40	JEAB	
COC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1	9633316	BUWPFMDQGHWKKF-UHFFFAOYSA-N	492.554	2.359	0	40	JEAB	
O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CCN(c2ncccn2)CC1	9831263	OPGVFEVUAKBMLL-UHFFFAOYSA-N	494.559	2.164	0	40	JEAB	
Cn1c(=O)c2c(nc(NCCc3ccccc3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O	10386000	AJVIPTONXKRMIE-GOSISDBHSA-N	483.956	2.182	0	40	JEAB	
Cc1ccccc1OC[C@H](O)Cn1c(SCC(=O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	10386014	DDHYCIHVAWABKB-GOSISDBHSA-N	494.573	2.157	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2ccccc2OC)C(=O)c2snc(C(N)=O)c2N)cc1	12472559	RVPRMFTXGBMUKL-AWEZNQCLSA-N	497.577	2.189	0	40	JEAB	
C[C@@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	12904664	ZBBQYAGNLDYNFZ-MRXNPFEDSA-N	498.561	2.292	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nnc1-c1ccc(F)cc1	12918145	ZXIUMTGVPLUZKF-FQEVSTJZSA-N	497.552	2.224	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)CSc2ccc(F)c(Cl)c2)c(=O)[nH]c1=O	12983860	HNAGWHSZDUIVLC-UHFFFAOYSA-N	458.943	2.483	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccccc2Cl)cc1	13502913	POVDDLFERJGTTC-LJQANCHMSA-N	494.013	2.251	0	40	JEAB	
O=C(Cn1c(=O)n2nc(Cc3ccccc3)nc2c2c3c(sc21)CCCC3)N1CCOCC1	13692181	GVDQEBRYJUDXAI-UHFFFAOYSA-N	463.563	2.434	0	40	JEAB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1	14075217	UHBNAFWEIQUZAD-FQEVSTJZSA-N	496.633	2.207	0	40	JEAB	
COc1cc(C(=O)O[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccccc1	14244554	IUNAYLSSMVOOBS-LPHOPBHVSA-N	461.536	2.465	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(c3ccccn3)CC2)cc1	14674885	ADWQHXKQKZJCMQ-UHFFFAOYSA-N	494.573	2.412	0	40	JEAB	
COC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc(C(=O)OC)c1	19930742	JWJQELKKLSBBAN-UHFFFAOYSA-N	460.508	2.272	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)CC1	20244657	CPSZAGKERMWYFZ-UHFFFAOYSA-N	460.600	2.274	0	40	JEAB	
O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	20485299	BBHMYUWJXCXZSL-UHFFFAOYSA-N	478.442	2.374	0	40	JEAB	
COc1ccc(C)cc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O	22336508	IPVIMUSVJCMSHA-HNNXBMFYSA-N	454.570	2.051	0	40	JEAB	
O=C(Nc1ccc(-n2cncn2)nc1)c1ccc(S(=O)(=O)NCCc2cccs2)cc1	23131159	LYYIZYKPXDBTIO-UHFFFAOYSA-N	454.537	2.497	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)cc2)C[C@@H](C)O1	24655758	VOXWGDGTMGKSQG-ZIFCJYIRSA-N	460.552	2.397	0	40	JEAB	
CS(=O)(=O)CC[C@@H]1NC(=O)N(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)C1=O	24841230	AITMGXSDTGVLOI-FUHWJXTLSA-N	473.576	2.222	0	40	JEAB	
CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4[C@H](c5cccnc5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O	35053073	ZMEMPLSBDSDHMB-COFPNGGOSA-N	485.587	2.258	0	40	JEAB	
COc1ccc(CC(=O)N2CCC[C@H]2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC	48325887	WEGFJKUPDOAIKJ-SFHVURJKSA-N	461.559	2.317	0	40	JEAB	
O=C(NCC(=O)N1CCC(C(=O)N2CCCC2)CC1)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1	48342362	CIEVCXCWRUDRMI-VWLOTQADSA-N	488.588	2.361	0	40	JEAB	
O=C1CO[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@@H](CO)N1Cc1ccncc1	72321266	WSIOUOXFECZKKG-FYYLOGMGSA-N	453.520	2.343	0	40	JEAB	biogenic,in-vitro
CCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccccc1	95100964	DNCJDTJFPHLXOO-XMMPIXPASA-N	478.549	2.404	0	40	JEAB	
O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1O)[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(c4ccccc4O)C(=O)[C@@H]3[C@H]12	100568414	LCAQLWJRGUQMJA-DBCKKPEKSA-N	456.454	2.071	0	40	JEAB	
Cc1c(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)cnn1C	101603722	FIMCOJPKQDBTJM-UFBXVXANSA-N	485.569	2.367	0	40	JEAB	
COC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	224018073	MBNURTAJGGQAMJ-UHFFFAOYSA-N	462.524	2.074	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2Cl)s1	225747882	LMSXVUBVUQUAIK-UHFFFAOYSA-N	450.951	2.105	0	40	JEAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	409042693	CFRHMJBDSZAQTA-DUBROFONSA-N	478.526	2.262	0	40	JEAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1	409171249	ZPUSANPIGHZVFF-UHFFFAOYSA-N	455.540	2.422	0	40	JEAB	
O=S(=O)(c1cccnc1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	618256952	OYROROOANKOGAY-UHFFFAOYSA-N	455.506	2.471	0	40	JEAB	
C[C@]1(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1(Cl)Cl	2635551	QCVSAOMOCLKQNJ-MRXNPFEDSA-N	469.774	2.300	0	40	JEAB	
O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)NCCN1C(=O)CSC1=O	3405425	CINRJZRUMPJEPL-LBPRGKRZSA-N	467.598	2.089	0	40	JEAB	
Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccco4)C(=O)N23)n[nH]1	8556275	BHHDPFFYJYBSMD-QGZVFWFLSA-N	491.533	2.348	0	40	JEAB	
C[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc2c(c1)OCO2	8883382	VUSITCNUERDLLY-UFNQUYMESA-N	488.518	2.020	0	40	JEAB	
NC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc32)CC1	9410107	NZEJTIVADHODJN-UHFFFAOYSA-N	475.332	2.183	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H](NC(=O)c2cn(CC)c3cc4c(cc3c2=O)OCO4)C(C)C)CC1	9435877	QBSHHXVCHTUMKJ-QFIPXVFZSA-N	499.564	2.306	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc(C(=O)NC)c1C	9663286	BHHNQKJVKBQRIQ-UHFFFAOYSA-N	460.541	2.299	0	40	JEAB	
Cc1nn(CC(=O)N2CC[C@@H](C)Sc3ccccc32)c(C)c1S(=O)(=O)N1CCOCC1	9691102	MLLBXSZAMMTGII-OAHLLOKOSA-N	464.613	2.438	0	40	JEAB	
Cc1cccc(C(=O)N2CCN(C(=O)[C@@H](NC(=O)c3ccco3)S(=O)(=O)c3ccccc3)CC2)c1	9764115	HHVSZAREBUYVSR-QHCPKHFHSA-N	495.557	2.102	0	40	JEAB	
Cc1ccccc1C(=O)N1CCC(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	11245459	UEWWRJIHJYBTKM-INIZCTEOSA-N	473.551	2.065	0	40	JEAB	
CCc1ccc(OC[C@H](O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)cc1	12604159	ZSGUARLXLXBEMJ-OAQYLSRUSA-N	478.549	2.057	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1	12777428	DTDLDIRRSZVWTO-AUUYWEPGSA-N	475.523	2.033	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC2CCCC2)C(C)C)cc1	13502996	FFXVZGYEEATNFO-OFNKIYASSA-N	495.642	2.065	0	40	JEAB	
CC(=O)c1ccc(OCCCC(=O)OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)cc1	14125817	FVZWQRNQEBPBFG-HNNXBMFYSA-N	474.535	2.217	0	40	JEAB	
CC(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1	16045159	KMHLUDUOCDYXBX-UHFFFAOYSA-N	455.492	2.004	0	40	JEAB	
CCC12CN(S(=O)(=O)c3ccccc3)CC(C)(CN(S(=O)(=O)c3ccccc3)C1)C2=O	16888996	HJFMNOQMHDXIGX-UHFFFAOYSA-N	462.593	2.367	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1OC	19817856	ZFLJKGSNCGBFPH-YADHBBJMSA-N	466.538	2.232	0	40	JEAB	
COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	19925400	CMRUOZXCCZSNSU-QPPBQGQZSA-N	497.617	2.010	0	40	JEAB	
Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1	20040340	AGBCJUUZKSYMOY-UHFFFAOYSA-N	489.579	2.299	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	20649648	SWFARLVAVGTGDX-XZOQPEGZSA-N	480.565	2.315	0	40	JEAB	
O=C(Nc1ccc(F)cc1)c1nnc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)s1	22892849	MDUMJXLKBVIKHV-UHFFFAOYSA-N	461.544	2.436	0	40	JEAB	
CN(C)c1nc(N)nc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)n1	24962453	IKJAFVSXQMLESQ-IBGZPJMESA-N	477.500	2.225	0	40	JEAB	
CC(C)Oc1ccc(C(=O)NCC(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1	24973175	HMEVONVPTKGBBZ-UHFFFAOYSA-N	462.554	2.073	0	40	JEAB	
COc1ccc(COC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC	25562751	BRNKEEXFTMYUEN-NRFANRHFSA-N	478.611	2.205	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2=O)cc1	25764276	DZPCBDAAWGTCBI-NRFANRHFSA-N	469.563	2.144	0	40	JEAB	
CC(C)OC(=O)C[C@@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1Cl	31497197	MZTKPHCAHNULKX-RDTXWAMCSA-N	483.974	2.005	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3nc(C)cs3)n2N)c1	32876744	MKVHCHAATMFYIE-UHFFFAOYSA-N	481.629	2.185	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	32964785	ZASQHBRESZURRS-GOSISDBHSA-N	457.552	2.198	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccccc4Cl)c(=O)c3s2)C1	33141254	UWJLAJJJWBZPNI-HNNXBMFYSA-N	489.001	2.175	0	40	JEAB	
COCCNC(=O)CSc1nnc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)s1	36705348	MRJBUEOBOXNRIW-UHFFFAOYSA-N	473.983	2.148	0	40	JEAB	
COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4ccc5c(c4)OCCO5)c(=O)n3c2)cc1	48989076	KHIZZAMMCVCZAN-UHFFFAOYSA-N	475.461	2.167	0	40	JEAB	
COc1ccccc1N1CCN(Cc2cc(=O)c(OCC(=O)NCc3ccco3)co2)CC1	57351171	FNIAYZBDHXQSML-UHFFFAOYSA-N	453.495	2.259	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1CCN(c2ccccc2O)CC1	57452086	DYZHSDFPZLRHTA-UHFFFAOYSA-N	461.360	2.340	0	40	JEAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)ccc1Cl	58158745	LTVFSNURRZIJGL-UHFFFAOYSA-N	452.964	2.057	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(C)c(=O)c2ccccc12	89741009	PTKWZCNXNLHLAA-UHFFFAOYSA-N	456.524	2.369	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)s1	223508329	AJKVAMBWDHOCOY-UHFFFAOYSA-N	484.503	2.227	0	40	JEAB	
Cc1cc(C)cc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	224479780	KSWFYLSXILBMOX-IBGZPJMESA-N	462.568	2.287	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1	225107348	PVTITXYNPCGKHF-ZDUSSCGKSA-N	464.496	2.062	0	40	JEAB	
COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)CC(C)C)cc(C(=O)OC)c1	251431107	RYZLNPRZEKLRIU-VAMGGRTRSA-N	487.553	2.273	0	40	JEAB	
O=C(COc1ccc(/C=c2\sc3ncnn3c2=O)cc1)Nc1ccc(Br)cc1	256055792	UEKXKJLSUQLKAO-SXGWCWSVSA-N	457.309	2.479	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)c(OC)c1	408602236	IKLPMOJGFADPIC-HNNXBMFYSA-N	450.513	2.131	0	40	JEAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OC)cc3)CC2=O)cc1	408660763	VGDOVWJVZFCTDK-KRWDZBQOSA-N	468.462	2.185	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1	408665210	QXVDAQKHAFQBAJ-XHEMHHDUSA-N	485.496	2.745	0	40	JEAB	
CN1CCN(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C[C@H](Cc2cccc3cccnc23)C1	585183489	BZQULZIGRRPNGS-LJQANCHMSA-N	472.593	2.470	0	40	JEAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccc(F)c3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1	2332242134	JHGSHKKVEGUNIT-VABKMULXSA-N	481.572	2.117	0	40	JEAB	
CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074309	JBEVTMLGQRHYDE-UHFFFAOYSA-N	468.489	2.151	0	40	JEAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCOC)c2ccc(C)o2)cc1	6822062	ZGUXUZHHQCQFGS-IBGZPJMESA-N	485.566	2.439	0	40	JEAB	
CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1	8709216	UKOGUJRAPLWILX-GFCCVEGCSA-N	452.583	2.407	0	40	JEAB	
CCOc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1	9461280	QDVPVIUODXMTHD-UHFFFAOYSA-N	478.571	2.063	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Br)o1	9586670	YMTZFDIAPGQGNO-UHFFFAOYSA-N	487.328	2.167	0	40	JEAB	
CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl)c1ccco1	9834285	FDTMVYDTLWIEAB-IBGZPJMESA-N	497.017	2.257	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)C1	12004410	DFAAQJXUUWCZMX-KRWDZBQOSA-N	458.602	2.197	0	40	JEAB	
COC(=O)c1cc(NCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1F	12777612	YZXZTZNCWSWEPM-UHFFFAOYSA-N	497.527	2.194	0	40	JEAB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	13114795	BIIACBKRMYJTEK-PGRDOPGGSA-N	475.954	2.327	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCn1c(=O)oc2cc(Cl)ccc21	13164532	XVNXCLABAYLIHH-MRXNPFEDSA-N	480.974	2.470	0	40	JEAB	
O=C(O)C1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c(=O)[nH]c3ccccc3c2=O)CC1	13577036	ZTAYAEAYNUMWIK-OAQYLSRUSA-N	460.490	2.278	0	40	JEAB	biogenic
COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1	15898213	APVBOLKZONOMRA-UHFFFAOYSA-N	495.623	2.437	0	40	JEAB	
Cc1ccc2nc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCOCC3)cn2c1	16670917	GUYZHVRHJYJXOT-UHFFFAOYSA-N	458.540	2.087	0	40	JEAB	
COc1cccc(O[C@@H](C)C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1	20048516	DALILVSSROKTNF-HNNXBMFYSA-N	450.513	2.131	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)Nc2cccc(C(=O)NC3CC3)c2)C(C)C)cc1	32857500	MBKPUELTXLFRKT-JOCHJYFZSA-N	487.578	2.372	0	40	JEAB	
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)c1	58307417	XTEPITYNOYKUEP-AWEZNQCLSA-N	450.488	2.204	0	40	JEAB	
CN1CCN([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCN(C)CC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)CC1	118917484	RKCQYHLOQCFYLT-WJZVUUHWSA-N	488.761	2.203	0	40	JEAB	
COC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)c(OC)c1	217532452	MONCCSJUAUMDJG-CQSZACIVSA-N	452.529	2.370	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225225461	VKWYXGDYUHLMKR-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](CC[S@](C)=O)NC(C)=O)CC[C@@H]3O[C@H]21	257294406	QTZLAZTYBXUJKB-CFRDQGLXSA-N	492.638	2.434	0	40	JEAB	
COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2cccc(OCCN3CCOCC3)c2)cc1	257302062	SBFMKQWLKSBRNX-RUZDIDTESA-N	467.566	2.452	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC)S(C)(=O)=O	260749248	CYVSLWFCALYHPJ-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
COc1ccccc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1	408630609	VRQIXIJNROBWBQ-UHFFFAOYSA-N	461.584	2.037	0	40	JEAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NC[C@H](O)CO)ccc21	643574323	PLGORCOVUHFUFS-DEOSSOPVSA-N	468.598	2.484	0	40	JEAB	
O=C(OC[C@H]1COc2ccccc2O1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	1067196	BWXIMNLJDPMCGX-OAHLLOKOSA-N	498.351	2.467	0	40	JEAB	
Cc1ccc(Cl)cc1NC(=O)COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	3225747	QBTHKSQWIVLIPA-UHFFFAOYSA-N	472.972	2.455	0	40	JEAB	
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](c1ccccc1OC(F)F)NS2(=O)=O	3240785	FSDMHBYAZDDIHJ-ZDUSSCGKSA-N	473.401	2.357	0	40	JEAB	
NC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)CC1	3456371	GOQHZWRXDBCVNU-UHFFFAOYSA-N	491.013	2.188	0	40	JEAB	
CCCCn1c(N)c(N(C)C(=O)c2cccc(OCc3cn4ccccc4n3)c2)c(=O)[nH]c1=O	8723648	ZYFQEGBMGOPRJM-UHFFFAOYSA-N	462.510	2.422	0	40	JEAB	
CCN1CCN(C(=O)c2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)CC1	9540611	QKQGHQKVZPRCOC-UHFFFAOYSA-N	483.594	2.063	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3OC)CC2)cc1C	10301435	SNKJHSRORAOSBK-UHFFFAOYSA-N	461.584	2.372	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1	10408866	LBYVGXLTKJHVSI-UHFFFAOYSA-N	454.593	2.479	0	40	JEAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cccc(I)c1	11226524	JBNUSCVJOYGJKK-UHFFFAOYSA-N	486.331	2.242	0	40	JEAB	
NC(=O)c1nn(CC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c(=O)c2ccccc12	12567371	XJTNJPNYZMXLAC-UHFFFAOYSA-N	478.896	2.390	0	40	JEAB	
COCCn1cnc2c1c(=O)n(C[C@@H](O)COCc1ccccc1Cl)c(=O)n2Cc1ccccc1	12603169	HVFJLCXIDGTDDH-HXUWFJFHSA-N	498.967	2.286	0	40	JEAB	
O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(S(=O)(=O)NC2CC2)ccc1Br	12624155	NOKHSVYMWCIRIC-UHFFFAOYSA-N	463.317	2.118	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccn2Cc2ccccc2)c(=O)[nH]c1=O	12739312	ZYAJPHWLYZWCOJ-UHFFFAOYSA-N	473.533	2.462	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1C(N)=O	12766507	AVEKFTISOSYNNJ-UHFFFAOYSA-N	459.355	2.470	0	40	JEAB	
COc1ccc(OCCN2CCN(C(=O)c3ccccc3SC[C@]3(C)NC(=O)NC3=O)CC2)cc1	12914465	QEHQUCQITLOFQZ-VWLOTQADSA-N	498.605	2.222	0	40	JEAB	
C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccc(Br)cc1	13019679	KUGSMCOAYWXXQI-CYBMUJFWSA-N	466.357	2.061	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(=O)c2cc3c(cc21)OCO3	13624676	MXMHUGLKXSMQSQ-LBPRGKRZSA-N	451.435	2.236	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]c3)ccc2N2CCOCC2)cc1	13865356	MUBBUQDFYHNPQU-UHFFFAOYSA-N	484.534	2.273	0	40	JEAB	
C[C@@H](CCc1ccccc1)NC(=O)COn1nnc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc21	14735297	DHXSGBIQHNTJGT-MOPGFXCFSA-N	485.610	2.418	0	40	JEAB	
CCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1)[C@@H]1CCS(=O)(=O)C1	15971922	FOJHOBQUSLDKKO-YQQAZPJKSA-N	493.047	2.177	0	40	JEAB	
COc1cc(C(=O)OCCN2CCN(C(=O)c3cccnc3Cl)CC2)cc(OC)c1OC	20031155	MPTJFCKPBGGBEI-UHFFFAOYSA-N	463.918	2.376	0	40	JEAB	
CCCNC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl	21604886	JZVTZBVLULHCAH-QMMMGPOBSA-N	476.176	2.492	0	40	JEAB	
Cc1c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc2n1-c1ccc(C(F)(F)F)cc1	22406479	HDRBOBWEMKDHKU-UHFFFAOYSA-N	490.486	2.106	0	40	JEAB	
O=C(CN1CCN(Cn2nc3ccccn3c2=O)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1	23257274	OWBMSWALBJMBNA-UHFFFAOYSA-N	468.867	2.382	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)cc2)C[C@@H](C)O1	24655776	VOXWGDGTMGKSQG-SCTDSRPQSA-N	460.552	2.397	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccnn3C3CCCC3)CC2)cc1OC	28886126	PNTKBSVEKZLJTG-UHFFFAOYSA-N	491.614	2.351	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1	29980860	YLOJUISWMSOHLT-YADHBBJMSA-N	457.571	2.117	0	40	JEAB	
COc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1	32971772	WAFKYVYPYFLZKZ-HDICACEKSA-N	467.632	2.202	0	40	JEAB	
COc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1	32971777	WAFKYVYPYFLZKZ-ROUUACIJSA-N	467.632	2.202	0	40	JEAB	
C[C@H](C(=O)N1c2ccccc2C[C@H]1C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	35361558	MAAKICWQQATWGN-QZTJIDSGSA-N	471.579	2.130	0	40	JEAB	
CCn1c(CCC(=O)Nc2cccc(N3CCNC3=O)c2)nc2cc(S(=O)(=O)N(C)C)ccc21	40114585	YDPZKQYXLAHNGV-UHFFFAOYSA-N	484.582	2.407	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)C2CCC(Cn3cnc4ccccc4c3=O)CC2)cc1	95480057	HUTJXZVKNPJONS-UHFFFAOYSA-N	454.552	2.167	0	40	JEAB	
COc1ccc([C@H](C)Nc2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)cc1OC	102911956	CYXIDYPKSYGBMQ-LBPRGKRZSA-N	463.450	2.388	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)CC1=O	138516819	VZIVDYKVBYYNBT-AWEZNQCLSA-N	489.912	2.341	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(C)cc2)cc1	164286031	MIGDSGZVCBMPDQ-UHFFFAOYSA-N	459.568	2.313	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c2ccccc2O1	226083990	ZDZSCGKCSYCQJN-IERDGZPVSA-N	474.535	2.063	0	40	JEAB	
CN1CCN(CCCNC(=O)c2nc([C@@H]3CCCN3Cc3ccccn3)n3ccccc23)CC1	306133634	MRVSKPYFPDIABL-QHCPKHFHSA-N	461.614	2.434	0	40	JEAB	
CNC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n1	604418845	MKFVZRHBYWNYPE-FQEVSTJZSA-N	461.503	2.185	0	40	JEAB	
COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@]12C(=O)Nc1ccc(Br)cc12	2483482	SLRSPWLKYRNGSB-NRFANRHFSA-N	495.326	2.255	0	40	JEAB	
O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	2628189	HFYRRIMZJRIWEZ-UHFFFAOYSA-N	481.365	2.180	0	40	JEAB	aggregator
COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	4375036	XRXLWDASWSOIQB-GOSISDBHSA-N	471.539	2.185	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)C(=O)[C@H]2C)cc1	8751702	LYTPUCOBQWAKKH-HXUWFJFHSA-N	498.605	2.302	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1nccs1	9303210	NVJFOZBSABNUMK-RDJZCZTQSA-N	482.653	2.420	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1	9746685	MFHAJAJRHHYQRC-GOSISDBHSA-N	479.624	2.165	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)N3CCCCCC3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	11758172	XCEVMEYSECFXNO-UHFFFAOYSA-N	457.531	2.328	0	40	JEAB	
CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC(C)C	12539416	UNNOVAPQSCVNAV-UHFFFAOYSA-N	488.588	2.205	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1OC	12662067	VVVBQRZDDPVAID-WNSKOXEYSA-N	470.478	2.197	0	40	JEAB	biogenic
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(C)nc3ccccc23)c(=O)[nH]c1=O	12778943	QPXSEIUBOBRHEI-UHFFFAOYSA-N	459.506	2.469	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC(C)(C)C)C(C)C)cc1	13502893	OKGZXSHMOVPHNN-RXVVDRJESA-N	467.632	2.220	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCC2)C(C)C)cc1	13502995	FFXVZGYEEATNFO-REWPJTCUSA-N	495.642	2.065	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	14083738	UMHRXBOQIFZJFV-JOCHJYFZSA-N	485.606	2.037	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)CC1	14155502	QVEWJTGUKOSKIO-UHFFFAOYSA-N	479.530	2.330	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(Cc2ccccc2)CC1	17357780	FCUZOUABIJKCJS-INIZCTEOSA-N	466.401	2.460	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Br)cc1	18170969	NAWXLVHOGOIHDB-UHFFFAOYSA-N	481.368	2.280	0	40	JEAB	
COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1	22227977	ZOPSGWSNALLXJD-UHFFFAOYSA-N	482.624	2.361	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1	22761422	YRVRNDDJFUHLLQ-UHFFFAOYSA-N	454.508	2.113	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCN([C@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@H](C)C2	22807559	RCZIORPBSFVUFR-JKSUJKDBSA-N	476.643	2.273	0	40	JEAB	
O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1	22808978	RTMMSSWZXBFTTJ-SFHVURJKSA-N	488.576	2.439	0	40	JEAB	
C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	27355805	WTZGBGMAJZKOGT-OXQOHEQNSA-N	461.526	2.243	0	40	JEAB	
O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccccc3Br)c2)C1	31773039	ZHXQXYMUIJRTHI-AWEZNQCLSA-N	494.410	2.211	0	40	JEAB	
C[C@@H](Sc1nc(N)c2ccsc2n1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	32841098	YKPKULWTXZQLPX-GFCCVEGCSA-N	479.609	2.414	0	40	JEAB	
Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br	50574803	QUUNJFVXTIDVRX-REZTVBANSA-N	498.297	2.094	0	40	JEAB	
CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1	71327852	ZPYGCPWTDNXAKK-UHFFFAOYSA-N	482.606	2.231	0	40	JEAB	
C[C@H](NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)[C@@H]1C[C@@H]2CC[C@@H]1C2	103051551	ILYNHZSPLKZPNO-BMGDNIKJSA-N	463.600	2.278	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc4C3)C2=O)sc(C(=O)NC)c1C	104470282	DRGWLIJHHRMEOX-XMMPIXPASA-N	498.561	2.011	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223041494	XCHOMAAWEQRZTP-NRFANRHFSA-N	460.600	2.161	0	40	JEAB	
CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O	409211017	KDPQINMYLCDSCT-BRFSQIRFSA-N	462.524	2.302	0	40	JEAB	
COCC(=O)N1CCN(Cc2ccc(OCCN(C)C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585280470	OCDWGYYCLOIEOC-MHZLTWQESA-N	485.625	2.036	0	40	JEAB	
O=S(=O)(Nc1nc2ccccc2nc1NCc1nnnn1-c1ccccc1)c1ccccc1	593284431	VYEDSDRBNWCUDC-UHFFFAOYSA-N	458.507	3.018	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	624061	KGZOWEPNTFKZNR-ZRELAVNMSA-N	480.542	2.434	0	40	JEAB	
COCC(=O)N1CCC(c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)CC1	1324988	RPXSCYBRRNDPAR-UHFFFAOYSA-N	451.314	2.222	0	40	JEAB	
CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)c4ccc5c(c4)OCO5)ccc(=O)n2C3)CC1	8300421	BTEDPTDQJXHOLT-PKOBYXMFSA-N	478.549	2.259	0	40	JEAB	biogenic,in-vitro
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1cccc(OCCN2CCCCC2)c1	8992832	VSOWDWWSQMABFY-UHFFFAOYSA-N	450.543	2.157	0	40	JEAB	
COc1cc(OC)nc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1	9127665	ZQRQHOGZAOSBLQ-UHFFFAOYSA-N	478.461	2.205	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(OC)cc1	9189978	JPCHLXJYDXZARK-FCHUYYIVSA-N	466.538	2.232	0	40	JEAB	
O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(C(=O)c2cccs2)CC1	9208981	KGUCJJGRJQSVDT-OAQYLSRUSA-N	482.606	2.313	0	40	JEAB	
CCOC(=O)c1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)cc1	9243533	BXWAHNQXIHAVKQ-UHFFFAOYSA-N	463.469	2.413	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	9244620	FNOSGFXSFOVYOG-RUDMXATFSA-N	497.495	2.235	0	40	JEAB	
COc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1S(=O)(=O)N1CCCC[C@H]1C	9254449	LOSCVJOSCCGYQD-CQSZACIVSA-N	467.569	2.158	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	9409709	GLPANFSEDISKAS-FCHUYYIVSA-N	466.538	2.319	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c(=O)n(-c2ccccc2)n1C	9512620	NPZNDAVOCADJGY-AREMUKBSSA-N	473.533	2.379	0	40	JEAB	
CCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2)nn1	9626934	LJFRCGOWZODDJT-UHFFFAOYSA-N	474.564	2.440	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCCc3ccccc3)CC1)n2Cc1ccc(F)cc1	9714349	ZZGFOFYTDRCLOG-UHFFFAOYSA-N	476.556	2.366	0	40	JEAB	
Cc1cccc(N2CCN(C(=O)CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1C	9745324	QTRVSCWPSBCDLN-UHFFFAOYSA-N	488.629	2.488	0	40	JEAB	
O=C(COc1ccccc1F)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1	9849313	ARIVBRQNAASQRK-UHFFFAOYSA-N	451.437	2.216	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)ncnc32)c1	9850860	GJYGNIULOHZOAL-UHFFFAOYSA-N	451.437	2.460	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc(C)c2)NC(=O)N[C@H]1c1ccccc1	10552941	AOKQJPFSYCDRMF-NRFANRHFSA-N	451.479	2.139	0	40	JEAB	
COC(=O)c1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1	11665874	XMQGZYDTVHUALV-UHFFFAOYSA-N	461.457	2.099	0	40	JEAB	
CN(C)CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1	12536227	FTHDRXHSDJLXOK-UHFFFAOYSA-N	498.527	2.352	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@H]1CCCCN1S(C)(=O)=O	12816807	JDRAEWRZTSGJEC-GOSISDBHSA-N	473.617	2.013	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(=O)O	12861702	WLQLXQKUGKWCGC-XIRDDKMYSA-N	473.636	2.487	0	40	JEAB	biogenic
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)NC(c3ccccc3)(c3ccccc3)C1=O)C2=O	12908378	UYGADOREBMNMSB-UHFFFAOYSA-N	489.532	2.014	0	40	JEAB	
C[C@H]1CN(C(=O)CSc2ccccc2C(=O)OCC(=O)N2C[C@H](C)O[C@H](C)C2)C[C@H](C)O1	13134077	KKMXPFOYQISHQH-MHORFTMASA-N	464.584	2.207	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)CS(=O)(=O)Cc2ccccc2)CC1	13838934	PLKQYOBDLYFGKL-UHFFFAOYSA-N	473.551	2.154	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc1	14246225	CEIDFGAQWADOMB-UHFFFAOYSA-N	466.629	2.322	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C	20457236	OXVXIFNEQNZRCU-UHFFFAOYSA-N	454.552	2.440	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	22829527	VLIPVWJTNLXUFX-UHFFFAOYSA-N	488.654	2.343	0	40	JEAB	
COc1ccc(N2C(=O)NC(=O)/C(=C(/C)NCc3cc(OC)c(OC)c(OC)c3)C2=O)cc1	25178980	SUAJPHBVUKRTHY-CPNJWEJPSA-N	455.467	2.368	0	40	JEAB	
CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@H]2CS[C@@H](Cc3ccc(F)cc3)C(=O)N2)cc1	25609649	MBOVOJUANFTFBO-RTWAWAEBSA-N	493.626	2.113	0	40	JEAB	
COc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1	32950497	IMNHAAQISASFAH-CSKARUKUSA-N	492.550	2.466	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(C)c(C)c2)CC(=O)N3)CC1	38828267	QLIOIBCOCTYYBY-KRWDZBQOSA-N	467.526	2.231	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)C(=O)NC3CCCCCC3)C2)cc1	68738177	GSYXVQUZMXIYMB-QZTJIDSGSA-N	465.616	2.440	0	40	JEAB	
O=C(Nc1nc2c(s1)CN(C(=O)[C@@H]1CC(=O)N(c3ccc(F)cc3)C1)CC2)[C@H]1CCCO1	77142946	LWYJJIFWGPURQJ-CXAGYDPISA-N	458.515	2.338	0	40	JEAB	
CCOCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(S(N)(=O)=O)ccc21	100873629	VAYAIIVZRNFOGO-LNVKXUELSA-N	473.532	2.234	0	40	JEAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	222730003	GXTAUDOUVHAVAU-KRWDZBQOSA-N	471.579	2.472	0	40	JEAB	
C[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	260843566	ZRDGWKNCOWTYBI-CABCVRRESA-N	462.524	2.261	0	40	JEAB	
COc1ccc(OC)c(CNC(=O)c2nc([C@H]3CCCN(S(C)(=O)=O)C3)n3ccccc23)c1	306127766	GHDJCBFRVQYVSD-INIZCTEOSA-N	472.567	2.421	0	40	JEAB	
CN(Cc1ccc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)S(C)(=O)=O	408702867	IYVKNZHIQKRJDZ-UHFFFAOYSA-N	451.976	2.459	0	40	JEAB	
O=C(O)[C@@H]1CS[C@H](c2cc(I)c(O)c(I)c2)N1	408737763	OLDKVRAQAFICGP-IONNQARKSA-N	477.061	2.390	0	40	JEAB	
CCn1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)cn1	643559030	JEACXRXPLUPTQA-HNNXBMFYSA-N	461.950	2.106	0	40	JEAB	
Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc5c(c4)OCCO5)C3=O)ccc21	1102743	JSGRVVVZJVIMJS-VXLYETTFSA-N	480.502	2.323	0	40	JEAB	
Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(C(F)(F)F)c1)CN=3)C(=O)N2C	2211240	UZNFACYFRUIWIX-ZCXUNETKSA-N	458.465	2.467	0	40	JEAB	
O=C(NCCC1=CCCCC1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1	3027855	DIORHQVJZIHDKR-IBGZPJMESA-N	469.991	2.200	0	40	JEAB	
CCN(C(=O)CSc1nnc(-c2ccoc2C)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8966125	FVUYUTFMOBLCFW-UHFFFAOYSA-N	495.565	2.009	0	40	JEAB	
CC(C)(C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	9077085	YAOZKWCPSMMWHC-UHFFFAOYSA-N	453.344	2.086	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(OC)c(OC)c1)c(=O)n2Cc1ccccc1	9338252	QYVATQMZCRYSHQ-UHFFFAOYSA-N	463.494	2.084	0	40	JEAB	
CS(=O)(=O)N1CCCc2cc(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)ccc21	9460227	IRFIIQYPFGLTFJ-DEOSSOPVSA-N	467.547	2.365	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCc1ccc(Cl)cc1	9465940	RSRMCLPNXKKVKP-UHFFFAOYSA-N	496.969	2.072	0	40	JEAB	
Cc1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1	9662921	LTTLDVGPBBPQHR-QGZVFWFLSA-N	457.581	2.375	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1C(=O)NC(c3ccccc3)(c3ccccc3)C1=O)n2C	9670069	DUSVUNAADCBXRD-UHFFFAOYSA-N	486.532	2.219	0	40	JEAB	
COc1ccc(CCNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cccs2)cc1	9746951	ZKYXCZUWFOOXPP-GOSISDBHSA-N	479.624	2.165	0	40	JEAB	
COc1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1	9788948	NAUJQRWHWIERSV-UHFFFAOYSA-N	484.578	2.233	0	40	JEAB	
CN(c1ccc(OCC(=O)NCc2nnc3ccccn23)cc1)S(=O)(=O)c1cccs1	9875411	PMNAMKIOIDBQRV-UHFFFAOYSA-N	457.537	2.311	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)C1=O	9949237	QVESIZYYRFVYGH-OAQYLSRUSA-N	451.418	2.032	0	40	JEAB	
CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1	10386198	HNIZTSDYKHQRRL-OAHLLOKOSA-N	496.395	2.417	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2nc3ccccc3s2)CC1	13109654	QSEXRUHDCVNCJO-UHFFFAOYSA-N	486.619	2.275	0	40	JEAB	
CS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)o2)cc1	13496168	VQLXJPFPDUAGEQ-UHFFFAOYSA-N	462.509	2.245	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3CCOC)C(C)C)cc2c1	13510436	GTAONZCTCYTIGA-NRFANRHFSA-N	458.563	2.141	0	40	JEAB	
CCCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O	32988038	YNCFAHSVGBAZRI-UHFFFAOYSA-N	491.614	2.433	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NCc1ccc(F)cc1	36259587	MZHBNCRZOBKMBK-UHFFFAOYSA-N	459.465	2.467	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc1	40388796	GATPGVGOMGDMNJ-XJKSGUPXSA-N	453.499	2.247	0	40	JEAB	
O=C(NCc1ccncc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945541	UWQBMLCDUGMZAE-OAQYLSRUSA-N	451.502	2.110	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	58173790	KZEQGWCRPLQACG-UHFFFAOYSA-N	474.583	2.241	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1	67689702	OQRGGBWVLXYASN-JOCHJYFZSA-N	482.537	2.307	0	40	JEAB	
CCOc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCCCC2)ccc1OCc1cccnc1	71892547	GREYUUHMKHSPRL-NHCUHLMSSA-N	473.595	2.441	0	40	JEAB	
COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4cc(C)n(C)n4)cc3)[C@H]2CO)cc1	72321352	ATKWSFYLTUAAFP-ISKFKSNPSA-N	464.522	2.450	0	40	JEAB	biogenic,in-vitro
COc1ccc(NC(=O)CN2CCc3nc(C)n(CC(=O)Nc4ccc(OC)cc4)c(=O)c3C2)cc1	72337903	VPVWHQJMJWSVRU-UHFFFAOYSA-N	491.548	2.204	0	40	JEAB	
CNS(=O)(=O)c1ccccc1N1CCN(C(=O)NCc2cccc(Br)c2)CC1	89395943	LYIJNBLQBFRLEH-UHFFFAOYSA-N	467.389	2.389	0	40	JEAB	
O=C(CSc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	89788117	OSGLSFRFRDIZSP-UHFFFAOYSA-N	452.529	2.222	0	40	JEAB	
O=C(NCc1ccccn1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2	97133686	PERJIIOENYAHSF-VDGAXYAQSA-N	457.552	2.491	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H](O)c1ccccc1	101484809	ABKDNNBJNALDJS-VKUXKFIQSA-N	487.622	2.126	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222413854	SKAVNGAZHUFEGS-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
COc1cccc(-c2noc(CN(C)C(=O)CN(Cc3ccccc3F)S(C)(=O)=O)n2)c1	223243524	BYXUJXFYSXKWOQ-UHFFFAOYSA-N	462.503	2.305	0	40	JEAB	
Cc1ccccc1N1C[C@H](C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)CC1=O	408614572	DTDMFFKWQATKDK-LJQANCHMSA-N	450.539	2.049	0	40	JEAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	409303732	OFYOPEHCROYEQA-UHFFFAOYSA-N	489.575	2.172	0	40	JEAB	
NC(=O)[C@H]1CCCN1Cc1cccc(NC(=O)N2CCN(Cc3nc(O)c4ccccc4n3)CC2)c1	620417733	WTPUQQSDPMWEQA-JOCHJYFZSA-N	489.580	2.135	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	920921	DWFSAXPXUCBXDC-UHFFFAOYSA-N	468.597	2.399	0	40	JEAB	
NC(=O)c1c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)sc2c1CCC2	2652887	WYVLHDGJEVQAMC-UHFFFAOYSA-N	499.998	2.028	0	40	JEAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1cccc(F)c1	9083385	BFELBWMHLNQHCX-KRWDZBQOSA-N	499.586	2.238	0	40	JEAB	
O=C(COc1ccccc1Cl)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9246900	LELVCTVBUPUULK-UHFFFAOYSA-N	469.972	2.253	0	40	JEAB	
C[C@@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NC[C@H]1CCCO1	9363065	HNGFMCBVVYIERR-BXUZGUMPSA-N	456.366	2.109	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1nc2ccsc2c(=O)[nH]1	9467243	DJDWSOVWNCSINC-KXMPLOMGSA-N	468.944	2.259	0	40	JEAB	
COc1cccc(-c2nc(SCC(=O)N3CCCCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)c1	9517562	JRXJZURQXJASIC-UHFFFAOYSA-N	469.567	2.198	0	40	JEAB	
O=C(Cn1c(=O)cnc2ccccc21)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O	9670477	SCPWQHZXGFGXJB-WQRHYEAKSA-N	452.467	2.388	0	40	JEAB	
O=C(COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)NCCC1=CCCCC1	9981496	KKOMAQVGLGHAFZ-UHFFFAOYSA-N	459.568	2.397	0	40	JEAB	
COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	9984707	KVSHIOWTVMMIMX-UHFFFAOYSA-N	451.932	2.487	0	40	JEAB	
C[C@@H]1Oc2ccccc2N(CCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O	11005288	VIGIRRXGLSHYLF-KRWDZBQOSA-N	475.542	2.253	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[nH]c2=O)cc1	12033238	CRJANWGXFQRAQF-UHFFFAOYSA-N	482.522	2.302	0	40	JEAB	
CCOc1ccc(-n2ccn3c(=O)n(CC(=O)Nc4ccc(Br)cc4)nc3c2=O)cc1	12415572	KMGLIARLUHLYMO-UHFFFAOYSA-N	484.310	2.447	0	40	JEAB	
CC(=O)N1CCCN(CC[C@H]2CN(C(=O)c3ccnc(Cl)c3)CC[C@H]2CC(=O)O)CC1	12481100	AESKMZLXPSQNTD-HKUYNNGSSA-N	450.967	2.232	0	40	JEAB	biogenic,in-vitro
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1	12635343	NRVKHQBYEHRRDQ-UHFFFAOYSA-N	479.624	2.427	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)NC(=O)NC1	12980805	AWIMUSHNOKLPFJ-HNNXBMFYSA-N	499.545	2.113	0	40	JEAB	
Cc1cc(=O)c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nn1-c1cccc(C(F)(F)F)c1	13000730	DXVICIWJROTXSK-UHFFFAOYSA-N	480.468	2.180	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O	13055713	YINFZCVFQUPPAL-WAIKUNEKSA-N	492.598	2.309	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)C2CCCCC2)cc1	13855772	NHTPQDDHNUAWNI-UHFFFAOYSA-N	451.589	2.133	0	40	JEAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC1CC1	14246380	ZUPJXIADYXTQDW-ZDUSSCGKSA-N	476.507	2.091	0	40	JEAB	
O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1	14359934	WWFFNVGJSHGKFW-DYVFJYSZSA-N	459.854	2.168	0	40	JEAB	
COc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(C)c2)c1	17135582	NMQYFSHKWWXEPX-UHFFFAOYSA-N	478.534	2.283	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1)N1CCOCC1	18154620	YNSQWVUCTAMTSJ-UHFFFAOYSA-N	459.550	2.156	0	40	JEAB	
COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCN2CCOCC2)cc1	19809362	JNUAEBGCDUYVSM-OAQYLSRUSA-N	468.579	2.358	0	40	JEAB	
COc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCOCC3)c(=O)[nH]c2cc1OC	20080799	ZTKPSZQUDZOOTA-QFIPXVFZSA-N	480.500	2.141	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1Cc1ccccc1	21817297	HDVYAGVRXPQBAP-QHCPKHFHSA-N	463.559	2.474	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1	23797657	XKPSTYDZYCAKSD-HXUWFJFHSA-N	459.543	2.144	0	40	JEAB	
CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2cccc(OC)c2)C1=O	27114889	HXRVQBAXILTXAC-XMMPIXPASA-N	452.511	2.340	0	40	JEAB	
COCCOc1ccc(S(=O)(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1	32804267	UIGYMHJFRYBLQI-GOSISDBHSA-N	473.551	2.318	0	40	JEAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3c(C)noc3C)CC1)cn2CC(=O)O	36359557	NGYNVARWDMJNEU-QFIPXVFZSA-N	456.499	2.283	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccccc1Cl	57478384	FBTNADHATISIJO-IBGZPJMESA-N	456.934	2.123	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCC(O)CC2)cc1	57589702	POCXPPGSYSFQMF-HSZRJFAPSA-N	460.538	2.426	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	100902098	UEOITCYHVGYOKV-UWHYXRRESA-N	456.545	2.383	0	40	JEAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101174929	XGXXEIWXQFJSIG-PBIFMTAESA-N	499.614	2.450	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222936833	WBGZUPFQUSVIHE-LJQANCHMSA-N	477.583	2.023	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCN(C)c1ccccc1	224909545	SDHXEUCEFJVXOD-UHFFFAOYSA-N	475.611	2.291	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)s1	224956382	JBYJIGOVLBIPPG-UHFFFAOYSA-N	456.571	2.148	0	40	JEAB	
CCn1c(=O)sc2cc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)ccc21	225113836	ORERBAQYFKWUJL-UHFFFAOYSA-N	461.565	2.497	0	40	JEAB	
COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](CC[S@@](C)=O)NC(C)=O)CC[C@@H]3O[C@H]21	257245829	IRGIMLBNXBPNKG-QAZSWLBZSA-N	492.638	2.434	0	40	JEAB	
O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@@H](Cc2cccn3nccc23)C1	257309139	TZSDEHXARBPMLD-NRFANRHFSA-N	464.566	2.377	0	40	JEAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C(=O)NCC(C)C)c2ccccc2)cc1	260719824	NCPKQZPAQYGPMA-QHCPKHFHSA-N	475.611	2.429	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)NCCCN2CCOCC2)cc1)c1ccccc1	408592924	KUYDSCAWQJBIKS-HXUWFJFHSA-N	459.612	2.497	0	40	JEAB	
Cc1c(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCO)c(=O)n(-c2ccccc2)n1C	3444017	ZXKAXHQTRARVDZ-MRXNPFEDSA-N	479.562	2.306	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nc(O)c2ccccc2c1=O	4013810	MMBRTJHYNBEOKU-UHFFFAOYSA-N	468.510	2.375	0	40	JEAB	
CCSC(SCC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	4682991	NFCGRENOZDIGBW-NCXUSEDFSA-N	496.600	2.109	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2cccs2)cc1	8677465	GURHEAUJUYXNRS-UHFFFAOYSA-N	461.565	2.273	0	40	JEAB	
C[C@@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1)[C@H](c1ccccc1)N1CCOCC1	8733825	RRFKCVWRGREDBT-PXDATVDWSA-N	450.583	2.023	0	40	JEAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1	8868123	YVNKXHXFILVMOT-GFCCVEGCSA-N	472.976	2.349	0	40	JEAB	
O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1	8899127	PSUSRMHWHKTUPF-UHFFFAOYSA-N	451.570	2.109	0	40	JEAB	
CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(C)CC2)s1	8912436	VRSJXMVPUJZJRX-UHFFFAOYSA-N	450.007	2.175	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)n2CC	9116037	CIKSINIAZWRBLV-UHFFFAOYSA-N	496.568	2.286	0	40	JEAB	
CN(Cc1nc2ccccc2s1)C(=O)CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	9462999	COSLQBIRIXMPOP-HXUWFJFHSA-N	466.563	2.381	0	40	JEAB	
O=C(c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9516476	OGAKWFPVJVMZDN-UHFFFAOYSA-N	468.535	2.180	0	40	JEAB	
O=C(NCCCN1CCCCCC1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12	9519418	MFLFMYIQADDBFC-UHFFFAOYSA-N	454.571	2.065	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)c5cc6ccccc6oc5=O)CC4)ncnc32)c1	9851217	CKOGIHHGZRUVGC-UHFFFAOYSA-N	483.488	2.288	0	40	JEAB	
COc1cc(Br)c(CCNC(=O)CCc2c(C)nc3nc(N)nn3c2C)cc1OC	10456207	OLBTZKWHPIETSP-UHFFFAOYSA-N	477.363	2.395	0	40	JEAB	
CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)CN1C(=O)NC(CC)(CC)C1=O	13038140	PMFCBAGERXUPPR-UHFFFAOYSA-N	453.517	2.080	0	40	JEAB	
CCc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)cc1	13121355	LSURGJIIVNVKDJ-UHFFFAOYSA-N	466.537	2.162	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)C(C)C)cc1	13502998	FFXVZGYEEATNFO-NFBKMPQASA-N	495.642	2.065	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1	14019669	WWGYNQQCSZBEDL-FQEVSTJZSA-N	491.610	2.024	0	40	JEAB	
C[C@@H](NCC(=O)NCCNC(=O)CN[C@H](C)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1	16694822	XOAXBMPGRSMDLO-ZIAGYGMSSA-N	454.468	2.477	0	40	JEAB	
CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	17126385	IHPTWWWFGHKBDS-ZNKOEICNSA-N	461.628	2.350	0	40	JEAB	
O=C(CSc1ncnc2sccc12)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	17714686	UAPOTUPZXSKUQG-AWEZNQCLSA-N	469.610	2.285	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	18199174	QUILLUXHEBQFTG-UHFFFAOYSA-N	456.524	2.075	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)n2)cc1OC	20689106	UTMWPYFSJXXMCA-UHFFFAOYSA-N	458.540	2.401	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@H](C)C2	22807552	RCZIORPBSFVUFR-HOTGVXAUSA-N	476.643	2.273	0	40	JEAB	
C[C@H]1CCCCN1C(=O)Cn1cc(I)c(=O)c(I)c1	36350870	GJSLVHOTIQVOME-VIFPVBQESA-N	486.091	2.459	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1nnn(-c3cccc(OC)c3)c1C)n2CCC	40090197	SDKAUBQFIASZQC-UHFFFAOYSA-N	495.540	2.351	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	59418451	IBIBNTUWKVRGMK-SQWSFHKJSA-N	454.504	2.409	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223978850	PNRJUPMUGSSCOF-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c1	224809763	FVAGEUWBDYYAPK-NSHDSACASA-N	470.450	2.331	0	40	JEAB	
CCCOC(=O)[C@H](CC(=O)OC(C)(C)C)NC1(CNC(=O)OCc2ccccc2)COC1	306145498	GXSIWTDYZWVBIX-SFHVURJKSA-N	450.532	2.325	0	40	JEAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)NCc1ccccc1	2037879303	LYHKMMZFZZKGCV-NDEPHWFRSA-N	490.604	2.270	0	40	JEAB	
CCS[C@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(=O)OCc1ccccc1	4962991	ZQMMLKBAPZDJCH-CRSSMBPESA-N	483.539	2.186	0	40	JEAB	
CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6500985	GOBDHOJLGGXAIZ-ZDUSSCGKSA-N	475.571	2.326	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1	8703848	SHJPUJCEKUIEIZ-LJQANCHMSA-N	494.591	2.361	0	40	JEAB	
COc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)c1	9382035	HNBXEOYUQFWNJS-UHFFFAOYSA-N	482.497	2.113	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)CC1	9427855	JJWBSVDCSGHVSD-UHFFFAOYSA-N	475.483	2.045	0	40	JEAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CSc1nc2ccccc2n1-c1ccc(OC)cc1	9444163	HFRIICSZSAHERT-LJQANCHMSA-N	468.535	2.016	0	40	JEAB	
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(C(=O)c2ccco2)CC1	9493503	KMIMPSJDLXQUGT-UHFFFAOYSA-N	472.501	2.060	0	40	JEAB	
Cc1ccc(C(=O)N2CCN(C(=O)[C@H](NC(=O)c3ccco3)S(=O)(=O)c3ccccc3)CC2)cc1	9764246	NFSJETXRDZXKDU-HSZRJFAPSA-N	495.557	2.102	0	40	JEAB	
COc1ccc(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)c(OC)c1	12031399	DQPMJAFETBTFRK-AWEZNQCLSA-N	457.501	2.056	0	40	JEAB	
COc1ccc(NC(=O)[C@H](C)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC	12686593	MTRBCFLYYPVIHP-HNNXBMFYSA-N	466.560	2.032	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c1	12821345	VUWAWUFZXMKCIM-UHFFFAOYSA-N	460.325	2.419	0	40	JEAB	
CCCn1c(N)c(C(=O)COC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c(=O)n(C)c1=O	13012240	MWNJODLYQBWBMC-HXUWFJFHSA-N	491.500	2.033	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)N4CCCC4)c3)CC2)cc1	13668598	XJIXKNMRBCGLFD-UHFFFAOYSA-N	491.635	2.235	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	16024725	CFVUVCXNQXAHBL-IFOBJOEFSA-N	481.524	2.462	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2nccnc21)Nc1ccc2c(c1)OCCO2	16841880	XPMPIQLEHVNYGZ-UHFFFAOYSA-N	479.880	2.065	0	40	JEAB	
O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N1CCN(c2ncccn2)CC1	16848453	IODZAGGOVWMCOF-UHFFFAOYSA-N	476.559	2.154	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCN(C)CC3)c12	16992911	UACGCUXWZBBZAV-GOSISDBHSA-N	453.568	2.154	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1	19236460	NGNNMOWVJBPQEA-DEOSSOPVSA-N	473.581	2.377	0	40	JEAB	
COC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccco1	19818157	BDRJULIGYSVTSN-IAGOWNOFSA-N	450.417	2.437	0	40	JEAB	
CS(=O)(=O)Nc1ccc(Cl)c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	20456142	MBXCCSDXJXVGRW-UHFFFAOYSA-N	451.932	2.398	0	40	JEAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@H]1CCCO1)[C@@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccc(F)cc21	20572409	VQDDDVAUCSOBHN-KXFRMMEESA-N	488.519	2.449	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1nnc(SCC(N)=O)s1	22533548	SXAYCXZANNSKTR-UHFFFAOYSA-N	490.430	2.033	0	40	JEAB	
COC(=O)C1CCN([C@H](c2cc(OC)c(OC)c(OC)c2)c2sc3ncnn3c2O)CC1	22609967	IFLVUSXBINXJKJ-MRXNPFEDSA-N	462.528	2.497	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1nnc2ccc(C(F)(F)F)cn12	32843004	UGZDZXMIVBHNJO-JTQLQIEISA-N	461.853	2.385	0	40	JEAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1	40717504	BAGCMSLVQMJRMJ-UHFFFAOYSA-N	489.550	2.462	0	40	JEAB	
O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)C1CCN(c2cc(-n3ccnc3)ncn2)CC1	70638065	JMOMVXRYYIRBNE-UHFFFAOYSA-N	488.527	2.058	0	40	JEAB	
CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O	72337908	XSLGOCLDKYACIW-HXUWFJFHSA-N	496.589	2.450	0	40	JEAB	
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c2c(nn1CC(=O)NC[C@H]1CCCO1)CSC2	97603975	GGMXDKIRLYAJRT-CSPWOOARSA-N	456.524	2.306	0	40	JEAB	
O=c1c(CN2CCN(c3ccccc3)CC2)coc(O)c1CN1CCN(c2ccccn2)CC1	101373604	PSFRJVQBAPQIEM-UHFFFAOYSA-N	461.566	2.385	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1	222661068	IINLXAWAYOQINP-UHFFFAOYSA-N	463.581	2.140	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222842802	ULHCYNPVDVGHIM-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)Cn2ccc(=O)c3cc(Br)ccc32)cc1	225918992	ZDDRBNGVMCKRKS-UHFFFAOYSA-N	478.368	2.167	0	40	JEAB	
O=C(NCc1cccs1)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(C2CC2)C(=O)[C@H]13	245229924	IMZNZOVDLMPSLS-JAUHRSLLSA-N	455.580	2.126	0	40	JEAB	
COc1ccc([C@H]2CN(C(=O)c3cccc(OCCN4CCOCC4)c3)CCN2C(C)=O)cc1	257312831	UPTDGPXCGWHGDN-RUZDIDTESA-N	467.566	2.452	0	40	JEAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1)Nc1ccc(F)cc1	408579480	NVAFXEXALSULNQ-LJQANCHMSA-N	498.555	2.035	0	40	JEAB	
Cc1ccc(CN2CC3(C2)[C@@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)cn1	1549168821	ZJMLUWDECUGIGH-XMMPIXPASA-N	461.610	2.366	0	40	JEAB	
CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1sc(C(=O)OC)c(C)c1C(=O)OC	2665241	XXUDGJGAECCUEN-UHFFFAOYSA-N	486.543	2.096	0	40	JEAB	
Cc1c(C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)sc2nc3n(c(=O)c12)CCC3	3337039	ZXRHGCQPWCNKGN-UHFFFAOYSA-N	486.598	2.104	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	8816467	KTVILXFDTPIDQD-DNVCBOLYSA-N	461.515	2.275	0	40	JEAB	
CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	9322029	FWNAPOKQFNULFJ-UHFFFAOYSA-N	494.013	2.470	0	40	JEAB	
COC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	9519023	SDWUVIIRTKEXNR-UHFFFAOYSA-N	461.478	2.404	0	40	JEAB	
COc1ccc(-c2c(C)oc3cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)ccc3c2=O)cc1	9576959	HGGHZGDVVVVYAU-MRXNPFEDSA-N	457.504	2.459	0	40	JEAB	biogenic
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2Cl)c(C)c1	9577048	JSRZOFQNSBZTFQ-HXUWFJFHSA-N	494.013	2.435	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1C	9586099	AKINXLZHYINVCN-KNEUKCCGSA-N	490.622	2.415	0	40	JEAB	
O=C(CN1CCc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9647296	DISPTLPVDHLHPQ-UHFFFAOYSA-N	470.595	2.309	0	40	JEAB	
COc1ccc(NC(=O)c2cc(=O)[nH]c(O)n2)cc1S(=O)(=O)Nc1ccccc1Cl	9662841	OQEHWSKGFOUSJT-UHFFFAOYSA-N	450.860	2.191	0	40	JEAB	
C[C@H](NCc1ccccc1CN1CCOCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9729500	BNKRRSVNWGDDFJ-FQEVSTJZSA-N	486.638	2.420	0	40	JEAB	
Cc1c(C)n2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccccc1	9829460	PEAPPVGKJUXDAV-UHFFFAOYSA-N	457.490	2.499	0	40	JEAB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(Cl)cc1Cl	9974868	XPAAADFOPLSXHD-MDMHHNQBSA-N	492.308	2.028	0	40	JEAB	
COC(=O)c1ccccc1C(=O)N1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	11666204	OQDRIACKRQLVGT-UHFFFAOYSA-N	499.527	2.061	0	40	JEAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccs3)c2=O)=C(C(=O)OCC)[C@@H]1c1cccs1	12467139	BMBQXCMFLGSXOJ-ATGUSINASA-N	488.612	2.063	0	40	JEAB	
Cc1ccc([C@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)N2CCOCC2)o1	12622836	TVZZFDNUYSMQLL-SFHVURJKSA-N	455.964	2.052	0	40	JEAB	
C[C@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1	12799579	VXVCQZGCMVGWSX-LLVKDONJSA-N	495.237	2.185	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c1C	12895133	SMNVBFQENONQGW-AVRDEDQJSA-N	465.641	2.207	0	40	JEAB	
C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	13057331	CANRXKQFPLVDMC-CRAIPNDOSA-N	458.422	2.450	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508277	XPWYTJOYEXRELP-XXBNENTESA-N	469.517	2.082	0	40	JEAB	
COCCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13685646	OBCRKJMRKVCEPT-UHFFFAOYSA-N	454.552	2.401	0	40	JEAB	
CCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCCCC[C@@H]32)C1=O	13816674	XFLORLGRGBRUDU-OSPHWJPCSA-N	451.527	2.173	0	40	JEAB	
Cc1nc(Cc2nnc(S[C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cs1	14109022	CZQBVQACPKJYRF-CQSZACIVSA-N	493.636	2.439	0	40	JEAB	
O=C(CN1CCC(c2nc3ccccc3o2)CC1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	14117508	NOYVPCJMEDWUOB-UHFFFAOYSA-N	498.605	2.345	0	40	JEAB	
O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	19078622	LEKUPFDPFKJPNH-UHFFFAOYSA-N	454.537	2.024	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O	20109136	WEZGDNSTEDOXNW-MRXNPFEDSA-N	481.596	2.273	0	40	JEAB	
COc1ccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCCC1	23560809	PABGGHMLRPUMPH-OAQYLSRUSA-N	491.585	2.422	0	40	JEAB	
CC(C)CN(C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	24833729	RQESQMNJCHYSKK-GOSISDBHSA-N	493.539	2.348	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2C)cc1)c1ccc2c(c1)OCO2	30855205	RSAWTMZNCYXTJI-UHFFFAOYSA-N	456.524	2.382	0	40	JEAB	
O=C(c1cnc2n(c1=O)CCS2)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1	32371334	RLPAVYUFESPLRV-UHFFFAOYSA-N	458.931	2.010	0	40	JEAB	
COc1ccc(CC(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1S(=O)(=O)N1CCOCC1	32668347	XUDDMVOYCLRJKO-UHFFFAOYSA-N	491.497	2.191	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)NC(=O)Nc1ccc2c(c1)OCCCO2	32860151	DOCCDEKXNAUWNL-MRXNPFEDSA-N	495.536	2.192	0	40	JEAB	
CC[C@H](C)NC(=O)CSc1nnc2n(CCC(=O)NCC(C)C)c(=O)c3ccccc3n12	33292100	QJTQNKKLWOTPPC-HNNXBMFYSA-N	458.588	2.213	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCC(=O)OCc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)cc1	40161768	MSALFRBUDHQOMK-UHFFFAOYSA-N	485.440	2.362	0	40	JEAB	
Cc1nnsc1C(=O)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1	70634949	BTIWENQQSFFYOD-UHFFFAOYSA-N	450.527	2.088	0	40	JEAB	
Cc1ccn2c(CN3CCN(C(=O)CNS(=O)(=O)c4ccc(Cl)s4)CC3)c(C)nc2c1	95393568	KRXCYYQBYCXSTI-UHFFFAOYSA-N	482.031	2.289	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)CC2=O)c(OC)c1	96115767	YYGFMGFRBPAVNP-XOBRGWDASA-N	478.505	2.252	0	40	JEAB	biogenic
NC(=O)c1ccsc1NC(=O)COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1	96448480	XJMNKXFNJCSGLX-LFIBNONCSA-N	464.463	2.274	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N[C@@H](C)c1ccccc1	100888559	ZSEFONQHGWMXSH-AWEZNQCLSA-N	458.511	2.301	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223618965	KSQLWGAEKVDAMA-QGZVFWFLSA-N	475.567	2.043	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224624466	DJFJLBQZXOAGSK-OAQYLSRUSA-N	492.617	2.425	0	40	JEAB	
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3cccc(CN4CCCC4)c3)cc2)CC1	224628635	LKBJVZRZWAUJQD-UHFFFAOYSA-N	470.639	2.290	0	40	JEAB	
Cc1cn([C@H]2CN(C(=O)CCCn3c(C(C)C)nc4ccccc43)C[C@H](O)C[C@]2(C)O)c(=O)nc1O	257323684	WLLIZTNOVASOCT-JDITYXQVSA-N	497.596	2.096	0	40	JEAB	
Cc1ccc(CN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1	409003068	CVTXRNVVXYASFU-UHFFFAOYSA-N	473.576	2.472	0	40	JEAB	
COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1O[C@H](C)C(=O)O	409236577	SXWICLIETIPVNC-YUSFRKCESA-N	457.414	2.218	0	40	JEAB	
Cc1sc(-n2cnnn2)c(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C	524735764	XQJCZBYRWHXDIM-UHFFFAOYSA-N	460.585	2.098	0	40	JEAB	
CC(=O)N1CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585274133	WNHOPEYWEINFBQ-MUUNZHRXSA-N	497.636	2.180	0	40	JEAB	
CS(=O)(=O)NCC(=O)N1CCC[C@]2(CCCCCOc3ccc(Cl)cc3C(=O)NC2)C1	643559077	KZRMUBBCCXEYQC-NRFANRHFSA-N	472.007	2.181	0	40	JEAB	
CCOc1cccc2c1OCCOCCN(C(=O)Cn1nc(C)nc1C)C[C@@H]1CCCN1C2	643589378	QRDUOMFVDJUYGS-NRFANRHFSA-N	457.575	2.196	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(Cc1nccs1)C2	1549167330	NXSFAEVFNXGGMP-OAQYLSRUSA-N	453.612	2.120	0	40	JEAB	
Cc1nc(NC(=O)CN2CCC[C@@](O)(COc3ccc(F)cc3)C2)sc1C(=O)N(C)C	2037916000	GFDSTFYERIJCGB-NRFANRHFSA-N	450.536	2.137	0	40	JEAB	
COc1ccccc1NC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN(C)C1CCCCC1)CO2	2332243221	SKYJYHAYCMPURY-SFHVURJKSA-N	451.589	2.360	0	40	JEAB	
O=C(Cc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	2639337	ATOYLOAWMFPPSE-UHFFFAOYSA-N	481.368	2.296	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1	3345817	JSVYMSZPNKMPJK-UHFFFAOYSA-N	458.492	2.237	0	40	JEAB	
CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)cc3)c(=O)n12	8440161	BPFRHTXENDSDQK-UEBXAIAOSA-N	450.516	2.258	0	40	JEAB	
CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)C1=O	8720472	LLJIJYXLXWAQHC-NRFANRHFSA-N	457.560	2.020	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1	9411521	PGSIGAFUWSABNQ-UHFFFAOYSA-N	469.548	2.495	0	40	JEAB	
Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2)CC1	9421078	SRQSECAHCKDKTK-UHFFFAOYSA-N	469.977	2.159	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2F)CC1	9493957	FHDPFQXJPFDFAJ-UHFFFAOYSA-N	461.559	2.128	0	40	JEAB	
COc1cccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)c1	9743321	CIANMPALSZPWSM-IBGZPJMESA-N	459.568	2.061	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCOCC1	10806350	LYNOXDGGCBZEEB-CQSZACIVSA-N	467.931	2.248	0	40	JEAB	
Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	12789208	NAWHLQWUHHPACG-UHFFFAOYSA-N	457.596	2.016	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1	13121012	FZPLHXLLYYCFGR-UHFFFAOYSA-N	493.994	2.396	0	40	JEAB	
CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1	13502727	BWOCWTUQEKEZTO-UHFFFAOYSA-N	475.567	2.027	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1	19727686	XHTCQKWHSAQMQZ-OAQYLSRUSA-N	457.596	2.440	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1	19867488	NYBQPKCTTBXVRB-UHFFFAOYSA-N	468.601	2.212	0	40	JEAB	
O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20644464	DETGKDIKLXPJGL-UHFFFAOYSA-N	496.545	2.251	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1	25460731	KPIKUTNSFDBEAV-UHFFFAOYSA-N	473.624	2.314	0	40	JEAB	
O=C(CN1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1)NC(=O)Nc1ccc2c(c1)OCCO2	62613659	UGFXXQJEXWJDOV-UHFFFAOYSA-N	494.504	2.032	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)nc(C)n1	103035786	HBPDCKDYRKDXJX-QZTJIDSGSA-N	471.539	2.008	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(C)n[nH]3)CC2)cc1Cl	222600930	GAOVIPSBSIFXGA-UHFFFAOYSA-N	488.035	2.474	0	40	JEAB	
CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)s1	222718274	OKERNELDKMUAHA-UHFFFAOYSA-N	462.022	2.492	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223077111	BMZABAFNULPLAG-FQEVSTJZSA-N	491.610	2.332	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223098607	QUMHLGFXTKJSDL-IBGZPJMESA-N	457.552	2.083	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224578941	UVIXZUKCFPAGGE-INIZCTEOSA-N	467.538	2.268	0	40	JEAB	
CS(=O)(=O)N1CCC(C(=O)N2CCS/C2=C/c2nc(-c3ccccc3F)no2)CC1	225241100	XHEFVEBWRPHPGV-SFQUDFHCSA-N	452.533	2.421	0	40	JEAB	
Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)N(C)C[C@]1(O)CCCN(c2ccnc3ccncc23)C1	257342763	ZQBNQWOLTUDGTC-RUZDIDTESA-N	480.569	2.188	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1	408622163	MSFCECMUZHZUJC-INIZCTEOSA-N	451.976	2.360	0	40	JEAB	
O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)N1CCOCC1	408673887	VYYMBQIIYVBPAA-ISQHLFTMSA-N	481.346	2.244	0	40	JEAB	
Cc1ccc(NC(SCC(=O)NC[C@@H]2CCCO2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C	409372707	ZZICNRHHTCVEQA-INIZCTEOSA-N	460.556	2.006	0	40	JEAB	
Cc1cc(=O)c(O)c(C2(CC(=O)NC[C@@H](c3ccccc3)N3CCN(C)CC3)CCOCC2)o1	1547138600	NUJNSNBGSXYLHN-NRFANRHFSA-N	469.582	2.197	0	40	JEAB	biogenic
COc1c2c(c(C)c3c1[C@H](O)[C@H]1[C@](C)(C[C@@H](O)[C@@]4(O)C(C)(C)OC(=O)CC[C@]14C)O3)COC2=O	1772591527	CUNPJMRNOPWCFF-ADGGBJFCSA-N	476.522	2.092	0	40	JEAB	
CCOc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(C)cc1	3641244	USJKHDFRRDKZPY-QFIPXVFZSA-N	488.422	2.373	0	40	JEAB	
CCC(=O)CCC1=Nc2nnc(CCCCc3nnc4n3C(=O)C(CCC(=O)CC)=N4)n2C1=O	5722735	NFJMPIGOBXSFJF-UHFFFAOYSA-N	466.502	2.406	0	40	JEAB	
COc1ccccc1-n1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1N1CCCCC1	8901026	GVZCZPPHUIOWRC-UHFFFAOYSA-N	497.581	2.008	0	40	JEAB	
Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)n1	9283859	XHSOGIJGRKWFJV-UHFFFAOYSA-N	482.562	2.179	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9510136	YWYFRFVYAUFUPR-UHFFFAOYSA-N	479.942	2.036	0	40	JEAB	
O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	9635417	RAKRNZDLOQVVFJ-UHFFFAOYSA-N	476.415	2.313	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1	9662269	BQMXWQHHSVGMPV-UHFFFAOYSA-N	450.561	2.156	0	40	JEAB	
O=C(N[C@@H]1CCOc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9740632	MJPIHTUKLCYCAQ-LJQANCHMSA-N	458.536	2.499	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)NC(=O)N[C@H]1c1ccccc1	9781823	NRRHXBFLMWWBQN-CVDCTZTESA-N	477.517	2.450	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1	10021249	KCPSFDYGBTWOOX-QFIPXVFZSA-N	461.421	2.158	0	40	JEAB	
CC(C)CN(C(=O)CN1CCC[C@@H]1c1cccn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	10022509	UXOIYPONZKDDEM-OAQYLSRUSA-N	478.597	2.332	0	40	JEAB	
O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2nccs2)CC1	10270514	XWIFZVZBMRUWIK-UHFFFAOYSA-N	480.612	2.102	0	40	JEAB	
C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)C1=O	11904061	HNRDXZZHIMVROL-OAHLLOKOSA-N	483.999	2.163	0	40	JEAB	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)N1CCN(CCc2ccccc2)CC1	12878793	WIJXDQUVZRXFDN-UHFFFAOYSA-N	477.392	2.226	0	40	JEAB	
CCC(=O)N1N/C(=C2/C(=O)NC(=O)N(CCc3ccccc3)C2=O)C[C@H]1c1ccc(OC)c(OC)c1	13120381	JYNWPBUNVHZUAN-FGLBZAAHSA-N	492.532	2.467	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1	13528119	LNZWWRQDBWLTRK-UHFFFAOYSA-N	452.573	2.478	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc1OC	15894264	YZYGCHOQBUCODP-XQZLXVFMSA-N	478.501	2.078	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(N3CCOCC3)nc2)C(C)C)cc1C	21521371	DBOJWRHDGDHYGF-QFIPXVFZSA-N	460.600	2.154	0	40	JEAB	
CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)O[C@H](C)C(=O)N3CCNC3=O)c2)cc1	21602352	YQHMODIOAOUDQE-MRXNPFEDSA-N	489.550	2.316	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccccn2)CC1	22801095	ZGJUVAIYWZYOJV-IBGZPJMESA-N	457.600	2.011	0	40	JEAB	
COc1ccc(NC(=O)CNCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1	25397725	YYRGRRCORRXUAX-UHFFFAOYSA-N	453.948	2.098	0	40	JEAB	
O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H](O)COC[C@@H]2CCCO2)CC1	25479940	KRZCQLJABXOTHL-CABCVRRESA-N	486.940	2.222	0	40	JEAB	
Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc2c1	26100194	IJQFZERAGSAGHU-NRFANRHFSA-N	458.628	2.414	0	40	JEAB	
Cc1cccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1	26195555	KPFFTCNLGDMVSK-JOCHJYFZSA-N	485.606	2.405	0	40	JEAB	
C[C@@]1(c2ccc(NC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)cc2)NC(=O)NC1=O	32824315	JMBSUALSHLEJNI-QHCPKHFHSA-N	465.535	2.420	0	40	JEAB	
Cc1ccc(N2C[C@H](C(=O)Nc3cc(NC(=O)Cn4cccnc4=O)ccc3F)CC2=O)cc1F	32931697	CSPWTBSBKWZOON-OAHLLOKOSA-N	481.459	2.460	0	40	JEAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	35379970	GQDYPEUWGBLQMR-CYBMUJFWSA-N	471.988	2.141	0	40	JEAB	
C[C@H](OC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1	40123150	RIBZHMUWYDDJPS-KRWDZBQOSA-N	469.538	2.223	0	40	JEAB	
O=c1n(CCCNS(=O)(=O)c2cc(Br)ccc2Br)nc2ccccn12	48339883	ONIQQXXTYNGCHK-UHFFFAOYSA-N	490.177	2.390	0	40	JEAB	
COCCn1nnnc1CN(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57640542	FPNMYYLFQQHKQR-UHFFFAOYSA-N	462.510	2.135	0	40	JEAB	
COc1ccc(C(=O)N2CCC(NC(=O)[C@@H](Cc3ccc(C)cc3)NC(C)=O)CC2)cc1OC	57698931	PYHNILHWOCKYAQ-JOCHJYFZSA-N	467.566	2.480	0	40	JEAB	
COc1ccc(OC)c(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)c1	63387274	AWFHZSZTUZPPQI-PMACEKPBSA-N	464.971	2.414	0	40	JEAB	
CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223114142	KVSSHMOOJRZZJF-HXUWFJFHSA-N	466.003	2.307	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1	223428748	OGSGWELORRZKGV-UHFFFAOYSA-N	465.597	2.434	0	40	JEAB	
Cc1ccc(NC(=S)NCCN(C(=S)Nc2ccc(C)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575421364	PHIAXOJBIWGCCF-UXHICEINSA-N	492.692	2.447	0	40	JEAB	
COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CC4)c1O	1547208460	DSJIAESAROEOJY-SFHVURJKSA-N	452.507	2.465	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)Cc1nnnn1C[C@H]1CCCO1)OCCO3	1373821	NEBNELWHZUEMGK-LJQANCHMSA-N	478.509	2.260	0	40	JEAB	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O	4654818	JIRBAUWICKGBFE-FAKFISEUSA-N	494.569	2.496	0	40	JEAB	biogenic,world
CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1cccnc1	8670976	UEJRPGOKAHBSGI-NRFANRHFSA-N	472.567	2.065	0	40	JEAB	
O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)NC(=O)Nc1ccc2c(c1)OCO2	8710643	PNFHUJSGYBHSQL-OAQYLSRUSA-N	466.494	2.344	0	40	JEAB	
CSCC[C@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)C(=O)O	8918196	KQPWFJXRCKBBCF-HOTGVXAUSA-N	459.609	2.097	0	40	JEAB	biogenic
COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCCC1	9191844	BEPUZSYGNFGQSX-UHFFFAOYSA-N	467.569	2.128	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1	9431204	JICVERZEVZYOCD-FQEVSTJZSA-N	460.552	2.450	0	40	JEAB	
CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(C(=O)c4ccco4)CC3)nnc12	9431396	RWSOEBFHZLTHKF-UHFFFAOYSA-N	468.539	2.026	0	40	JEAB	
Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nn1-c1ccccc1	9535369	YDIQGQGYDTZENP-UHFFFAOYSA-N	478.574	2.176	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)c1	9634330	OATUTVZGJAHDHX-OAQYLSRUSA-N	459.572	2.269	0	40	JEAB	
C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O	9780993	XMQMQICHTKGTRW-QHCPKHFHSA-N	466.519	2.246	0	40	JEAB	
O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1	9851858	ADUQCVXSSXPKFX-UHFFFAOYSA-N	467.489	2.338	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)NC[C@]23C=C[C@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c(C)c1	12445125	KVOUSIFQPOOOBU-SMTRIPRVSA-N	466.559	2.399	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1	12631357	JHYVVWKWGIBUNE-UHFFFAOYSA-N	463.512	2.277	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)CC2)cc1	12934757	UNZMYHGIBPTFBD-UHFFFAOYSA-N	497.499	2.474	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)cc1OC	13085399	RDXYBOYGYZTSTK-QFIPXVFZSA-N	467.566	2.480	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC(C)C	13682663	QDKJXUWRZBKGEI-UWVAXJGDSA-N	453.605	2.151	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	14124403	LXZISZICSOOKFG-NRFANRHFSA-N	488.562	2.221	0	40	JEAB	
COc1cccc([C@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)N2CCN(CCO)CC2)c1	22698055	QFHPKGVQLYEZNA-RUZDIDTESA-N	464.566	2.014	0	40	JEAB	
CC[C@@H](C)N(C(=O)CN1CCN(Cc2nc3ccccc3s2)CC1)[C@@H]1CCS(=O)(=O)C1	22917541	QHBDJKWMJLFBMA-QZTJIDSGSA-N	464.657	2.228	0	40	JEAB	
Cc1cc(NC(=O)[C@@H](C)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)on1	23264308	INIGJZMGCLZSFR-CQSZACIVSA-N	455.437	2.465	0	40	JEAB	
O=C(CN1CCN(Cc2ccsc2)CC1)NCC(=O)Nc1ccccc1Br	23376193	QZVPJPKZIOVIMY-UHFFFAOYSA-N	451.390	2.383	0	40	JEAB	
Cc1cccc2c(=O)n(CCCC(=O)N3C[C@H](C(=O)N4CCOCC4)Oc4ccccc43)cnc12	24707632	WARCQNIBLVRIJK-JOCHJYFZSA-N	476.533	2.138	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OC	39986407	OSLHGSXEGJKXIW-UHFFFAOYSA-N	489.594	2.412	0	40	JEAB	
COc1cc(C)c(CN2CCN(S(=O)(=O)c3ccc(CC(=O)O)s3)CC2)cc1OC	49600851	KCUTUQIANUQJSW-UHFFFAOYSA-N	454.570	2.207	0	40	JEAB	
CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@]21O	49604890	CBIBKNBSAQKIMT-BDTSBYMVSA-N	460.571	2.315	0	40	JEAB	biogenic
CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	107440543	ZMEMPLSBDSDHMB-FDIRHSKSSA-N	485.587	2.258	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225696337	FQEVEBUJSAEVEH-GOSISDBHSA-N	471.579	2.206	0	40	JEAB	
Cc1c(C(=O)N2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cccc1N1CCOCC1	257282629	OUOFSIRARCXFAU-MHZLTWQESA-N	464.610	2.231	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1cccnc1)c1ccccc1)S(C)(=O)=O	260714659	DQLUKIKAPRTVBI-DEOSSOPVSA-N	480.590	2.359	0	40	JEAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)c1	408572529	JITODRUNDVPXLV-UHFFFAOYSA-N	472.567	2.369	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)c1	408655547	DIUVCCZLFIGGCT-GOSISDBHSA-N	450.447	2.460	0	40	JEAB	
C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCc1ccc(S(=O)(=O)N2CCCC2)cc1	524733714	IZAMZTOEAQWDNN-XTJBDQBJSA-N	483.590	2.240	0	40	JEAB	
CN1CCN(CC(=O)N2[C@H]3CC[C@H]2CC(O)C3)CCOc2ccccc2Oc2ncccc2C1=O	643575804	PJJAVODCCFODPX-OALUTQOASA-N	480.565	2.155	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1	4004487	FURLWFVSGZUNFB-UHFFFAOYSA-N	478.549	2.386	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1Cl	8981315	CBRGCEWTXVVELJ-LLVKDONJSA-N	453.904	2.391	0	40	JEAB	
Cn1c(=O)c2c(nc3n(C[C@@H]4CCCO4)c(-c4ccc(NC[C@@H]5CCCO5)cc4)cn23)n(C)c1=O	9015370	CDZBQMCNFIHXDK-OALUTQOASA-N	478.553	2.123	0	40	JEAB	
O=C(CSc1ccc2c(c1)CCC2)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	9477794	XOEXYEDMFLHUNB-GOSISDBHSA-N	480.633	2.372	0	40	JEAB	
NC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1	9507160	IVLIUIJTMPUMQA-UHFFFAOYSA-N	472.567	2.049	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1	9646394	FLQIPOGVKMIZQA-UHFFFAOYSA-N	451.479	2.408	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc2c(c1)OCO2	9761824	MQIZYOITBYYCBX-UHFFFAOYSA-N	455.398	2.295	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cccc(NC(C)=O)c1	9761829	BMGYWKBIBKERCD-UHFFFAOYSA-N	450.451	2.385	0	40	JEAB	
O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	10030824	RRDACFJCIXIMRK-UHFFFAOYSA-N	474.535	2.470	0	40	JEAB	
O=C(CSc1nc(C2CC2)n[nH]1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	11471669	VXKFZRXATBEIQK-UHFFFAOYSA-N	457.581	2.461	0	40	JEAB	
O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	12390657	WJECURWTPHAUJQ-UHFFFAOYSA-N	451.302	2.132	0	40	JEAB	
COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	12467104	HXIQTPBPFZSHNS-UHFFFAOYSA-N	453.524	2.104	0	40	JEAB	
C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O	12551609	BTOOANUNTVZLSK-SFHVURJKSA-N	471.322	2.047	0	40	JEAB	
O=C(CSc1nc(-c2ccncc2)n[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	12771533	JVJXALAIQIFLBG-UHFFFAOYSA-N	498.634	2.371	0	40	JEAB	
C[C@@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)C1CCCCC1	12815328	YVNMABPENRTXMV-VQIMIIECSA-N	480.583	2.334	0	40	JEAB	
CC[C@@H](C(=O)N1CCN(S(=O)(=O)c2sc(C(=O)O)c(C)c2C(=O)O)CC1)c1ccccc1	13121151	WJABVOAUIJFIET-OAHLLOKOSA-N	480.564	2.480	0	40	JEAB	
O=C(CN(Cc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1	13150964	BXXAPPXZVRZCGH-IBGZPJMESA-N	497.976	2.081	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@@]12C(=O)Nc1ccccc12	13607085	KUVOWSBCJYGKNM-AREMUKBSSA-N	457.486	2.373	0	40	JEAB	
COC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1	14253759	KHDKUHXOLIENLY-OAQYLSRUSA-N	476.595	2.343	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1	15925205	RGTJUAYZOKGTDD-UHFFFAOYSA-N	479.624	2.172	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N[C@@H]1CCCC[C@@H]1C	16044636	SUHSEVVHBSFSMO-ONDLUMBJSA-N	494.560	2.379	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN(CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2)no1	22843284	PQQQYVJEIDIVCP-UHFFFAOYSA-N	458.519	2.440	0	40	JEAB	
CCCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1	22851536	ATWIJFJPMJHASD-OAQYLSRUSA-N	470.545	2.450	0	40	JEAB	
NC(=O)[C@H]1CN(C(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccccc2O1	22932669	KNZHZQKGAFTDJY-HXUWFJFHSA-N	462.472	2.103	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1ccccc1F	23078040	BALXYCQZEOKZLB-HNNXBMFYSA-N	479.530	2.097	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccc4c(c3)CCO4)CC1)C2=O	23701802	VGPKBJKLDJIUOQ-QYBDOPJKSA-N	468.598	2.403	0	40	JEAB	
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	33029001	VNMMGTKTSOJSFR-JOCHJYFZSA-N	488.997	2.402	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1C	35351286	IGHXXEZBEGJHQR-UHFFFAOYSA-N	472.611	2.253	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1	36446970	OAQPVSJKKNVTTH-UNMCSNQZSA-N	476.620	2.364	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CCn2nc(-c3ccc4c(c3)OCO4)ccc2=O)CC1	41252353	HSCDXVXDXXOJEA-UHFFFAOYSA-N	462.506	2.387	0	40	JEAB	
COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1OC	44839913	GPFXCCYIQMJCSS-HNNXBMFYSA-N	464.540	2.224	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	44840254	GMUVFIWLRAYIMQ-UHFFFAOYSA-N	490.003	2.440	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1	57478468	BXYGJLYNDXQWKS-OAQYLSRUSA-N	450.543	2.032	0	40	JEAB	
CCn1cc(S(=O)(=O)Oc2cccc([C@H](C)N(C)S(=O)(=O)c3cnn(CC)c3)c2)cn1	95461584	KLZQEFQFKIMNLY-HNNXBMFYSA-N	467.573	2.269	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccccc1O	101174889	XHRMWFBTRXUYBH-DJOCIPSHSA-N	486.571	2.480	0	40	JEAB	
Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1	222815192	HJGBYIZSFWDFTO-UHFFFAOYSA-N	459.568	2.428	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222898982	RIFXFGWDIGJRQE-HNNXBMFYSA-N	469.966	2.451	0	40	JEAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	223943324	AAVKPAHSILVSQY-NRFANRHFSA-N	489.594	2.313	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1	224248006	VLBPRXSOORHNBD-UHFFFAOYSA-N	463.575	2.483	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225018047	GTDUYOMLEUIIRZ-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
O=S(=O)(c1ccc(CNC(=S)Nc2ccc(Br)cn2)cc1)N1CCOCC1	225224373	UVAWTMDSIJOTSA-UHFFFAOYSA-N	471.402	2.352	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1cccnc1)S(C)(=O)=O	260714483	CNPTXSURSLAZOI-XMMPIXPASA-N	494.617	2.229	0	40	JEAB	
COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2134053	BHXXJNAYAGRHOP-CABCVRRESA-N	480.521	2.191	0	40	JEAB	biogenic
COc1cc(S(=O)(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1-n1cnnn1	6551864	ZIOONMSONDTPHM-UHFFFAOYSA-N	483.472	2.362	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC(N)=O	8816367	LNLMNQKAYISBPI-LZYBPNLTSA-N	472.885	2.134	0	40	JEAB	
CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCO3)cc1	8970281	WUZKKTJTZNDERM-UHFFFAOYSA-N	459.462	2.470	0	40	JEAB	
CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccco1	9125903	KTTBWZWNNJHPIS-UHFFFAOYSA-N	477.568	2.310	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3-c3cccc(Cl)c3)c2=O)cc1	9412792	MCDPQDDAUCPBAI-UHFFFAOYSA-N	452.858	2.446	0	40	JEAB	
O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	9586286	WFUBVAZGLLGFQF-UHFFFAOYSA-N	452.916	2.313	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1	9714644	KFOIMEZCUSFLNA-UHFFFAOYSA-N	483.612	2.363	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccn2)c1	9715312	MCVUMVPNTZOMHG-HXUWFJFHSA-N	458.584	2.064	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@H](SCCOc2ccccc2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	10013401	LKOCTMAGJHLDOO-BVAFDOMYSA-N	498.550	2.190	0	40	JEAB	
Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)ccc2o1	10035805	YMXUSVJOKMGXIP-UHFFFAOYSA-N	486.550	2.246	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(=O)[nH]c3ccccc23)cc1	11461331	NODGVEUMTJFRIY-CQSZACIVSA-N	457.508	2.399	0	40	JEAB	
COC(=O)c1ccccc1NS(=O)(=O)c1cc(N2CCCCS2(=O)=O)ccc1OC	11906665	ODSYAAYXYAFCAK-UHFFFAOYSA-N	454.526	2.213	0	40	JEAB	
Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1Br	12771856	FNCZWXLSYRCOSS-UHFFFAOYSA-N	454.346	2.342	0	40	JEAB	
COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)c1OC	13565535	JHIKYFVKCVYVBM-JOCHJYFZSA-N	467.566	2.480	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	13775167	QGOBQKQERIGCBQ-GTENMVSRSA-N	456.545	2.487	0	40	JEAB	
COc1ccc(OCCNC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)cc1	15858375	MRJCVLXIIGDLRV-ZDUSSCGKSA-N	452.916	2.470	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	19529502	MPENJQIIHZLFIZ-UWHHFBIGSA-N	468.506	2.484	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc(C(=O)OC)c1	22230254	JYUDXQIKVBDRGT-IBGZPJMESA-N	490.534	2.369	0	40	JEAB	
NC(=O)[C@@H]1CN(C(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccccc2O1	22932666	KNZHZQKGAFTDJY-FQEVSTJZSA-N	462.472	2.103	0	40	JEAB	
COc1ccc2nc(N(CCN3CCOCC3)C(=O)CS(=O)(=O)c3ccccc3)sc2c1	22998452	JFRWKQOMFQEGMX-UHFFFAOYSA-N	475.592	2.444	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(SCc3nc4ccc(Cl)cc4c(=O)[nH]3)nc2)CC1	24877140	OUPWTBZPRRPBIG-UHFFFAOYSA-N	465.988	2.200	0	40	JEAB	
COc1cc(OC)c(C2=CCN(C(=O)CCNS(=O)(=O)c3cccnc3)CC2)c(OC)c1	30674449	QTLFBIHKCZKUHB-UHFFFAOYSA-N	461.540	2.092	0	40	JEAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)CC1	36397457	NMKGESYJBSOTTA-JNCPLXCYSA-N	453.649	2.274	0	40	JEAB	
COc1ccc(S(=O)(=O)c2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2N)cc1	67336302	RRZLLAAHXMJYPU-UHFFFAOYSA-N	463.560	2.394	0	40	JEAB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCSCC2)CC1	67337937	XKGPXJDORMWZGF-UHFFFAOYSA-N	484.047	2.082	0	40	JEAB	
O=c1cccc2n1C[C@H]1C[C@@H]2CN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)c2cccs2)C1	67870825	HSTCDGSPTYQRTA-JRSUCEMESA-N	488.679	2.018	0	40	JEAB	biogenic,in-vitro
COc1ccc(-c2noc(CN3CCN([C@H](C)C(=O)NC(=O)NC4CCCCC4)CC3)n2)cc1	96941326	JGJCSFZYYDINRY-QGZVFWFLSA-N	470.574	2.410	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223408900	AFVNCHOFIHCKBC-FQEVSTJZSA-N	487.578	2.173	0	40	JEAB	
CCOc1ccc(CCCNC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	224975224	WSYIMDPXKAEVOF-UHFFFAOYSA-N	450.557	2.472	0	40	JEAB	
COc1cccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225657923	HDJCGKAROVRHGF-SFHVURJKSA-N	491.610	2.412	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](Sc4[nH]c(=O)sc4[C@H]3C(=O)OC(C)C)C2=O)cc1	245228835	GQAKSUCFVQTQEH-VNHYZAJKSA-N	476.532	2.312	0	40	JEAB	
COc1ccccc1CN(C)[C@H]1[C@H](NC(=O)CCC(=O)O)C[C@@H](Oc2ccccc2F)[C@@H]1O	257321859	WDPAQPGCKGLFLK-LFUSFCIXSA-N	460.502	2.197	0	40	JEAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC	260832539	KJTVDWBXUMFPCG-CQSZACIVSA-N	450.513	2.118	0	40	JEAB	
Cc1c(Br)ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	408653844	GAMHYHZBINVFOJ-BIPCEHGGSA-N	461.312	2.355	0	40	JEAB	
CCOC(=O)[C@@H]1CN(Cc2ccco2)C[C@H]2CN(C(=O)Cc3cccc(F)c3F)CCN2C1	585108149	FFIDSOKQCMJPKH-MOPGFXCFSA-N	461.509	2.308	0	40	JEAB	
COc1ccc(CC(=O)N2CC[C@@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)cc1F	2055785329	SVKIZJMLFAQQNA-XMMPIXPASA-N	455.534	2.363	0	40	JEAB	
Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c2c1	6301326	XNGDJVZJUUOJKH-UHFFFAOYSA-N	459.660	2.105	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(Cl)cc1F	9440100	CCKFSAKTNKRMEG-UHFFFAOYSA-N	474.869	2.435	0	40	JEAB	
COc1ccc(N[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2=O)cc1S(=O)(=O)N1CCOCC1	9635425	MEGBVTMJKDYSBJ-KRWDZBQOSA-N	493.969	2.422	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(COC(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)nnc12	9658856	BQNYOLSKZZFDSP-UHFFFAOYSA-N	493.501	2.010	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)c1	9807194	HKWBVEQBGQEJMH-HXUWFJFHSA-N	461.559	2.071	0	40	JEAB	
O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CCS(=O)(=O)c1ccc(Br)cc1	10864473	CHCGAEMDVMCCGT-LJQANCHMSA-N	465.325	2.453	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)N(CCc2ccccc2)c2nc3ccccc3s2)n(C)c1=O	12520461	JWKKUBIEVJSUGP-UHFFFAOYSA-N	474.546	2.319	0	40	JEAB	
O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	12979704	ZFSNZOGONDYTLU-UHFFFAOYSA-N	498.561	2.181	0	40	JEAB	
CC[C@@H](NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)C(=O)N1CCC(C(=O)O)CC1	13591162	KHSHYEPJZDEVFB-LJQANCHMSA-N	458.511	2.261	0	40	JEAB	
O=C([C@@H]1CN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c2ccccc2O1)N1CCCCC1	14069607	IFIKXCHKTCAAGT-FQEVSTJZSA-N	468.554	2.438	0	40	JEAB	
CCCCn1c(N)c(N(C)C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c(=O)[nH]c1=O	14656796	AJLMVJOQSCJOQG-UHFFFAOYSA-N	499.593	2.411	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1	16290938	MEIFKUIJXFVZRD-UHFFFAOYSA-N	465.597	2.493	0	40	JEAB	
COc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1OC	16843995	VECGMCGEQOMGCJ-UHFFFAOYSA-N	462.491	2.402	0	40	JEAB	
CC(C)CNC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	19940493	OZILTQIHNMLARQ-UHFFFAOYSA-N	460.600	2.312	0	40	JEAB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nc2ccccc2c(=O)[nH]1	20416421	JHHAYFHXSVGLHR-UHFFFAOYSA-N	474.543	2.449	0	40	JEAB	
COc1cc2c(c3oc(=O)c(CCC(=O)N4CCN(CCO)CC4)c(C)c13)CCC(C)(C)O2	20759404	NPUVXAYPKBBGMY-UHFFFAOYSA-N	458.555	2.283	0	40	JEAB	biogenic
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCc1ccccc1CN1CCOCC1)C2=O	23701268	HCNRQAHNOZHUHS-CJAUYULYSA-N	456.587	2.272	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O	24772191	BWOFURMKRZRTGV-UHFFFAOYSA-N	491.614	2.288	0	40	JEAB	
CC(C)CNC(=O)CN1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1	28620130	PYBKUPAATFXLLZ-UHFFFAOYSA-N	482.610	2.325	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21	32882543	KJIDJXDPVOVYHV-MLGOLLRUSA-N	487.397	2.151	0	40	JEAB	
O=C([C@H]1CSCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCCC1	36396366	KODIZXFSSQSWDR-QFBILLFUSA-N	469.604	2.140	0	40	JEAB	
Cc1c(NC(=O)C2CCN(c3ccc(-n4cccn4)nn3)CC2)c(=O)n(-c2ccccc2)n1C	62022693	WMTBBDBMPQEDJK-UHFFFAOYSA-N	458.526	2.315	0	40	JEAB	
CCN1CCN(Cc2ccc(NC(=O)CNC(=O)[C@@H]3c4ccccc4C(=O)N3C3CC3)cc2)CC1	69947069	WCZAMZMAPVXCGL-VWLOTQADSA-N	475.593	2.238	0	40	JEAB	
COc1ccc(-c2cc(N3CCC[C@H](C(=O)NCc4ccc(S(N)(=O)=O)cc4)C3)ncn2)cc1	77191927	CNAKGGIKQLSZCM-IBGZPJMESA-N	481.578	2.332	0	40	JEAB	
CCOC(=O)CN1C(=O)[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	100158861	WLSNEQRAVQHCFH-XNZYNNNKSA-N	493.585	2.322	0	40	JEAB	
O=C(NCCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c2ccccc2O1	223027791	NCXATXHIUZYHJL-JOCHJYFZSA-N	479.514	2.436	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	227148025	MLZOYLOGDLFLQP-QTDDQOEGSA-N	468.506	2.484	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1Cl	260734170	GKZVOZKVNGJJFG-LJQANCHMSA-N	482.942	2.326	0	40	JEAB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(N)=O)c(OC)c3)C2=O)cc1	409230307	BVAOHWZWPHFDCA-VCHYOVAHSA-N	471.491	2.243	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCC[C@H](N3CCNC3=O)C2)c1	623364251	FMGSAISPZOEWDD-XZOQPEGZSA-N	496.633	2.435	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(S(=O)(=O)C1CCOCC1)CC2	1549167460	OYALZFKXGIASJT-JOCHJYFZSA-N	489.638	2.210	0	40	JEAB	
CCn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccs1	3270076	DBOBGTFVISEOIY-UHFFFAOYSA-N	451.599	2.125	0	40	JEAB	
CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1	3302956	PXSTVZJAXLFGGT-QGZVFWFLSA-N	472.441	2.453	0	40	JEAB	
Nc1nc(N)c(CCCOc2ccc(NC(=O)c3cccc([S@@](=O)OF)c3)cc2)c(N)n1	4878455	YECNOKQLGGMKHZ-JGCGQSQUSA-N	460.491	2.411	0	40	JEAB	
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1OCC(=O)O	6073736	KBBGPRDVHUWBLB-QJKCBQBNSA-N	457.479	2.017	0	40	JEAB	
CN(C)c1ccc([C@H](c2c(O)n3c(nc2=O)SCCC3)c2c(O)nc3n(c2=O)CCCS3)cc1	9183607	GIMOVIFEMDQVRT-HNNXBMFYSA-N	499.618	2.449	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@]12C(=O)Nc1ccccc12	9409702	KUVOWSBCJYGKNM-SANMLTNESA-N	457.486	2.373	0	40	JEAB	
O=C(Cc1csc(N2CCCC2=O)n1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	9477693	VHUALEXVMUERDR-UHFFFAOYSA-N	475.530	2.339	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)C1=O	9813690	ZMCZXKSWIHZGAI-MYYSRTQBSA-N	466.494	2.373	0	40	JEAB	
C[C@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	10286025	GIPPPZSOBAMZQD-INIZCTEOSA-N	466.943	2.184	0	40	JEAB	
C[C@@H](OC(=O)[C@@H]1Cc2ccccc2S1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	10908081	ICUWBRCZJBMQOM-QRWLVFNGSA-N	476.576	2.295	0	40	JEAB	
CCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc1	11665855	JXNPIKFJDLDVMA-UHFFFAOYSA-N	477.500	2.476	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)Nn3cnc4c(cnn4-c4ccc(C)cc4)c3=O)CC2=O)cc1	12313277	BWRPPSQEKBEOGJ-MRXNPFEDSA-N	458.478	2.022	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1	12779385	MXSFFOAAYXIMGA-LJQANCHMSA-N	493.607	2.181	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc1OC	12894079	IRKPLGQHGBYIDY-LALUYCJQSA-N	464.474	2.353	0	40	JEAB	biogenic
C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	13163333	BEXLUGSAXIOBFW-ZDUSSCGKSA-N	451.483	2.263	0	40	JEAB	
Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc32)cc1	14199100	XRFQPDMCSIWEPW-UHFFFAOYSA-N	478.534	2.087	0	40	JEAB	
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(CCNS(C)(=O)=O)s1	16707994	OVEWVVUDFOFQDF-UHFFFAOYSA-N	468.988	2.392	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1	16859772	VTJLUGLTGHIWKX-FKRMPVFOSA-N	459.568	2.470	0	40	JEAB	
O=C(CN1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1)Nc1ccccc1C(F)(F)F	18125338	BRUQNPVYIVLURG-UHFFFAOYSA-N	462.428	2.396	0	40	JEAB	
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc(NS(C)(=O)=O)c1	19881395	NCAHTTQQGXYHTC-HXUWFJFHSA-N	466.556	2.434	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1	20451627	GCIORMIWJVWHQX-KRWDZBQOSA-N	482.898	2.079	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cccc(I)c2)CC1)N1CCCCCC1	28324880	WJKMRWLASRWUOX-UHFFFAOYSA-N	455.340	2.452	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2)c1	32740504	AVLUHPCAQNMXDQ-UHFFFAOYSA-N	478.592	2.327	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3ccc(Br)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	55408702	OWKYIDFLQGGWNN-ZWKOTPCHSA-N	495.395	2.481	0	40	JEAB	
COc1cccc(N2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)c1	61695617	QLRNBPVTMZWXFF-UHFFFAOYSA-N	493.029	2.004	0	40	JEAB	
COc1ccc(CNC(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	67338437	XWWWVRACPNWJGK-UHFFFAOYSA-N	497.621	2.486	0	40	JEAB	
CCOC(=O)c1cc2cc(NC(=O)N3CCN(C(=O)C(=O)N4CCCC4)CC3)ccc2s1	70016523	URAZPHTYXNQDDG-UHFFFAOYSA-N	458.540	2.377	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)C(=O)Nc1ccccc1F	95471280	LDOPIMIAQCGPFL-CYBMUJFWSA-N	491.570	2.375	0	40	JEAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@@H]1CCCO1)[C@H](Cc1ccc(O)cc1)N[C@@]21C(=O)Nc2c(Cl)cccc21	98085950	SXLZIZRXZLWQEQ-XYAPKKICSA-N	481.936	2.188	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224661645	LJHHKHXKHVKTMZ-QGZVFWFLSA-N	457.552	2.165	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)C[C@H](NS(C)(=O)=O)c2ccc(Cl)cc2)c2ccccc2O1	225948729	JEZZGOBYPVLJET-YJBOKZPZSA-N	452.916	2.288	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(CC(N)=O)cc2)cc1Cl	226067691	MUKWCTBXYFVTJW-UHFFFAOYSA-N	453.948	2.416	0	40	JEAB	
O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)ON1C(=O)CCC1=O	380911114	LXDKEAJZVMCBRR-GOSISDBHSA-N	454.435	2.022	0	40	JEAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)COc2ccccc2)CCO1)N1CCOCC1	585285292	QFLDOZHMSWSUNB-RUZDIDTESA-N	472.513	2.130	0	40	JEAB	
Cn1c(=O)c2c(nc3n(-c4ccc(-c5nnc(N)s5)cc4)c(-c4ccccc4)cn23)n(C)c1=O	1004272	KKKFFWATUDYBOS-UHFFFAOYSA-N	470.518	2.443	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1	3297430	PCDRKORVPRKVHG-UHFFFAOYSA-N	474.535	2.348	0	40	JEAB	
Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1cccs1	3449007	OJSMVEALUGEUAR-UHFFFAOYSA-N	464.598	2.236	0	40	JEAB	
CC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1	6821201	GSDMVAFVTCAEGC-UONOGXRCSA-N	465.963	2.198	0	40	JEAB	
CC(=O)N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)Oc2ccccc21	8724284	OSZSOBOLRRGRHL-XMMPIXPASA-N	479.558	2.487	0	40	JEAB	
COC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3cccs3)S(C)(=O)=O)cc12	8870498	BXNLRPWLHIWVPL-UHFFFAOYSA-N	470.550	2.212	0	40	JEAB	
O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cnn1-c1ccccc1	9466646	VXDFIWKMFXYJNL-UHFFFAOYSA-N	488.953	2.168	0	40	JEAB	
O=C(CSc1nnnn1Cc1cccs1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	9534941	PVTSNTZNHKFKDK-MRXNPFEDSA-N	463.610	2.091	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC[C@@H]1CCCO1	9580684	XMBWNBCBUDWDJE-DLENHJPASA-N	450.557	2.103	0	40	JEAB	
O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9660826	ACBAHGLIERVMRS-UHFFFAOYSA-N	452.536	2.125	0	40	JEAB	
COc1cccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cccs2)c1	9746888	SMRUBZRGZZDNOA-QGZVFWFLSA-N	465.597	2.123	0	40	JEAB	
O=C(c1cncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9789740	JDWIVAFABJTMRT-UHFFFAOYSA-N	468.535	2.180	0	40	JEAB	
COc1cc(C(=O)NC[C@H](c2ccco2)N2CCCC2)ccc1OCC(=O)N1CCOCC1	10220094	VVTQRYFXBRFWAH-LJQANCHMSA-N	457.527	2.093	0	40	JEAB	
COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1	11905037	JIPYNNDKXDYISW-NSHDSACASA-N	472.928	2.240	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O	12651998	WXVPOUZYXUBBMW-UHFFFAOYSA-N	478.984	2.458	0	40	JEAB	
Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21	12768378	XUTZZNUNUHCLRR-UHFFFAOYSA-N	483.377	2.180	0	40	JEAB	
COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)NCC(=O)Nc3cccc(C)c3C)C2=O)cc1	12796544	PNESAVMHVKWWNM-VWLOTQADSA-N	466.538	2.310	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)cc1	12799524	JQKULAZTIYBRRD-QHCPKHFHSA-N	457.552	2.489	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(C(=O)NCCc2ccc(OC(F)F)c(OC)c2)cc1	12878802	JBKHMCFKXMJIJA-UHFFFAOYSA-N	458.483	2.194	0	40	JEAB	
C[C@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	14244011	BRLDEIAYZAULJJ-FPTDNZKUSA-N	489.575	2.436	0	40	JEAB	
Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1	14248186	GXIIFFIOYXXMDA-UHFFFAOYSA-N	459.568	2.343	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1	15734339	MOGSVUMSRQGJII-UHFFFAOYSA-N	488.566	2.046	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCN(C)CC2)cc1	19222052	SWUIHDGYJDQGDB-QHCPKHFHSA-N	459.554	2.217	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	19817843	AREKPBUJTRAHPR-FGZHOGPDSA-N	484.528	2.371	0	40	JEAB	
CN1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3CCN2CCOCC2)C1	20519564	CUVHGVCYCZMHMU-UHFFFAOYSA-N	460.987	2.187	0	40	JEAB	
Cc1sc2ncn(CCC(=O)N3CCC(NS(=O)(=O)c4ccccc4)CC3)c(=O)c2c1C	23041523	AAPAKFNAGDNHTN-UHFFFAOYSA-N	474.608	2.434	0	40	JEAB	
O=C(N[C@H](c1ccc2c(c1)OCCO2)C(F)(F)F)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1	40051026	VZAYXAWPSPMUQU-MRXNPFEDSA-N	462.384	2.224	0	40	JEAB	
Cc1ccc(CNC(=O)Cn2nc3c(N4CCN(c5ccccc5C)CC4)nccn3c2=O)cc1	49400130	GIZXZDKIXJFBTA-UHFFFAOYSA-N	471.565	2.151	0	40	JEAB	
CSc1ccc([C@@H]2NC(=O)N(CC(=O)NCc3ccc4c(c3)OCO4)C3=C2C(=O)OC3)cc1	71326881	HGBHAVKSNKIMJD-NRFANRHFSA-N	467.503	2.331	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1C	222590508	FTVRKNOFXQTDOJ-GOSISDBHSA-N	459.568	2.461	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222793464	OUVLAMLPNVTOTA-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224760396	BPTCLGWCYQLJFR-QGZVFWFLSA-N	457.552	2.083	0	40	JEAB	
CCn1nc(C)c(CCC(=O)N2CCOc3ccccc3CCCOC[C@@H](O)[C@@H](O)CC2)c1C	1615158985	STVQQSZAVPGEPN-BJKOFHAPSA-N	473.614	2.435	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2C)cc1	633792	HJYHWAVBKLHBRG-UHFFFAOYSA-N	469.523	2.271	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccco1)C[C@@H]1CCCO1)OCCO3	1373966	VTOCLHHYBINWPT-SFHVURJKSA-N	478.509	2.108	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	6237786	CIXLUPYDMDOVFM-IMEWXKHHSA-N	478.526	2.342	0	40	JEAB	
CN(C(=O)COc1ccc(C(=O)c2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8862282	WPSDGDLLARUNSA-UHFFFAOYSA-N	484.512	2.440	0	40	JEAB	
Cc1ccc(NC(=O)[C@H](C)Sc2nnc3n2CCCCC3)cc1S(=O)(=O)N1CCOCC1	8898709	UNTVINYYWZPINE-INIZCTEOSA-N	479.628	2.453	0	40	JEAB	
Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)N1CCc2ccccc21	9263801	ONTXORPAFHICLS-UHFFFAOYSA-N	451.508	2.155	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1	9306174	STRSGSUHPOUKOA-SFHVURJKSA-N	455.540	2.326	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9349158	KNDRUYDHCOLBLY-UHFFFAOYSA-N	473.551	2.343	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)N3CCCc4ccccc43)nc(-c3ccco3)nc2n(C)c1=O	11758255	MVFVYYUIMPNQCS-UHFFFAOYSA-N	463.519	2.359	0	40	JEAB	
CCOC(=O)[C@@H]1CCCCN1Cn1c(=S)oc2ccc(S(=O)(=O)N3CCOCC3)cc21	12522762	OEXLEIFKFPAYGX-INIZCTEOSA-N	469.585	2.360	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCn2nnc3ccccc3c2=O)c1	12530455	GYBIXAYODMPTBA-UHFFFAOYSA-N	450.904	2.290	0	40	JEAB	
COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1	12532345	IPWSGSZCJYBGEY-RUDMXATFSA-N	462.524	2.385	0	40	JEAB	
O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	12688891	AMEWRPFTWOCZBI-DMVFFGLYSA-N	459.593	2.498	0	40	JEAB	
O=C(Cc1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	12867008	HBSMRAKYQOIYST-UHFFFAOYSA-N	470.378	2.185	0	40	JEAB	
COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4sccc4C(N)=O)C3=O)ccc2c1	12904947	LWHXUVKMBCNJHU-QFIPXVFZSA-N	452.492	2.415	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc3c(cc21)OCO3	13609153	IZGRYLGXEUXMJI-HNNXBMFYSA-N	495.532	2.245	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCc1cnn(-c2ccccc2)c1	14084619	NXSCMSHPYXKYHO-UHFFFAOYSA-N	468.579	2.185	0	40	JEAB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N1c2ccccc2NC(=O)C1(C)C	15808730	MRFDJTGGKUVGFE-HNNXBMFYSA-N	490.607	2.347	0	40	JEAB	
Cc1c(O)ccc2c(CN3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)cc(=O)oc12	19077731	FBAQPVVPBXCRIF-UHFFFAOYSA-N	472.548	2.318	0	40	JEAB	
CCN(C(=O)COC(=O)C[C@@H](C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21997030	PQSWESFOFRQUGK-QGZVFWFLSA-N	464.522	2.257	0	40	JEAB	
O=C(CCc1nc(-c2cccs2)no1)NCc1ccccc1S(=O)(=O)N1CCOCC1	23041449	QBNHVONDFQXEPY-UHFFFAOYSA-N	462.553	2.068	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)nc2sc3c(c12)CCC3	25571807	JYEDMIZGJMXWNM-UHFFFAOYSA-N	484.525	2.397	0	40	JEAB	
NC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	27142105	MUVJZLKIYGGGAZ-HXUWFJFHSA-N	477.521	2.353	0	40	JEAB	
O=C(Nc1nc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cs1)c1ccco1	30958500	PAYDSLAMOIWDEC-UHFFFAOYSA-N	478.527	2.203	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccc(O)cc2)CC1	57911456	HLUBOOHKGQYAAJ-GOSISDBHSA-N	458.584	2.326	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	100922287	NAGBRRLNSAIHDO-GWJPAKFHSA-N	472.544	2.088	0	40	JEAB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	102378791	HXVMPDVCSOFAAA-WJWAULOUSA-N	459.458	2.413	0	40	JEAB	
COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@H]34)[C@@H]2C1=O	107440571	GJLOWAWALOHASH-VOIVMLATSA-N	462.574	2.144	0	40	JEAB	
CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc2c(c1)OCCO2	139112734	UIEAOWAYIHJOKQ-LSDHHAIUSA-N	453.499	2.375	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223489653	XHSKBIXQXXFZGY-NRFANRHFSA-N	478.590	2.034	0	40	JEAB	
COc1cc2c(cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)CCCC2	224269307	CNBIJZXCROJDQB-UHFFFAOYSA-N	468.597	2.182	0	40	JEAB	
Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NC(C)C	225492949	YQBMRJUHKFRAAT-SFHVURJKSA-N	471.579	2.472	0	40	JEAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)[C@@H]4CCCCO4)CC3)n2)[nH]n1	257243615	IHULJMOYXCGDPR-FQEVSTJZSA-N	482.633	2.354	0	40	JEAB	
CN(C)S(=O)(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1	618257546	ZLHFRAVPQFZBPI-UHFFFAOYSA-N	455.934	2.147	0	40	JEAB	
COC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2OC)n1-c1ccc(OC)cc1	2724062	IMZOMZYJCNGEDR-UHFFFAOYSA-N	472.523	2.488	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc1	3328742	HHRHIAQVNZMMOM-UHFFFAOYSA-N	469.928	2.311	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@H]1CCCc2ccccc21	3376817	WVNBIOWVQKSDNF-QFIPXVFZSA-N	455.580	2.494	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)nc1C	6599634	LYXJUYDBTKWIKL-UHFFFAOYSA-N	464.529	2.352	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O	8880752	VIVVRETYRNFHBN-SANMLTNESA-N	473.533	2.394	0	40	JEAB	
O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)Nc1ccc2c(c1)OCCO2	9303796	ZVUHCITTXDRADX-MRXNPFEDSA-N	491.541	2.143	0	40	JEAB	
CNS(=O)(=O)Cc1ccccc1CNC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1	9314846	JIGSWMZILNRFPO-UHFFFAOYSA-N	451.548	2.449	0	40	JEAB	
O=C(Cn1nnc(COc2ccccc2)n1)Nc1ccc2nc(N3CCOCC3)sc2c1	9537244	OAAZCPGNLNREDO-UHFFFAOYSA-N	451.512	2.337	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1	9545370	SRPPSAPDHZPZAL-UHFFFAOYSA-N	473.580	2.327	0	40	JEAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)C2=O	9549445	LJRIUUIZRNLHBO-IZHWHUGBSA-N	470.526	2.093	0	40	JEAB	
CC(C)n1nc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c2ccccc2c1=O	9580897	VKBIOJUTVWHRMR-UHFFFAOYSA-N	454.508	2.422	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(O)c(OCC)c1	10342448	UCAOBXHWYCYISH-GOTSBHOMSA-N	496.564	2.328	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H]2CCS(=O)(=O)c3ccccc32)ccc1OC	11004724	UDFBRCSKGSSXIJ-KRWDZBQOSA-N	466.581	2.374	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3CN3C(=O)CNC3=O)CC2)cc1	11238585	VLXDETVHNWEOOV-UHFFFAOYSA-N	484.578	2.009	0	40	JEAB	
C[C@H](NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2	12679758	BUZGRDFMUISULG-LBPRGKRZSA-N	466.321	2.488	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)Nc1ccc(F)cc1	12697068	MGFRCIVAPXACHN-UHFFFAOYSA-N	474.558	2.007	0	40	JEAB	
COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)NCC(=O)Nc3cccc(C)c3C)C2=O)cc1	12796539	PNESAVMHVKWWNM-RUZDIDTESA-N	466.538	2.310	0	40	JEAB	
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O	12819485	GMZJYBSNFPVTSK-HSZRJFAPSA-N	456.930	2.272	0	40	JEAB	
CCC[C@@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13151001	YUKGAESRRRJZMP-HKUYNNGSSA-N	471.595	2.195	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(CCOC)CC(=O)Nc2cccc(C)c2)cc1	13510462	PGSFKLYYNWYEFF-UHFFFAOYSA-N	497.639	2.301	0	40	JEAB	
Nn1c(COc2ccc(Cl)cc2)nnc1SCCN1C(=O)c2ccccc2S1(=O)=O	14230279	LEYRSCUNDZMMMB-UHFFFAOYSA-N	465.944	2.161	0	40	JEAB	
COc1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc(Cl)c1OCC(N)=O	25139460	NEUDGAJNCHRRIK-UHFFFAOYSA-N	459.930	2.106	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)CC1	26111618	SIMOOOLJIDSVBX-UHFFFAOYSA-N	450.601	2.463	0	40	JEAB	
CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)C1	32913049	QLJBESUACQYSAG-QGZVFWFLSA-N	487.644	2.260	0	40	JEAB	
COc1cc(CN2CCN(S(=O)(=O)c3cn(C(F)F)nc3C)CC2)cc(OC)c1OC	36614757	XDHWPNAPPNIODL-UHFFFAOYSA-N	460.503	2.119	0	40	JEAB	
CCOC(=O)[C@@H]1CSCCN1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	40039679	OUXRPIUGAILOOT-NRFANRHFSA-N	480.652	2.473	0	40	JEAB	
O=C([C@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1)N1CCN(c2ccccc2)CC1	52518733	IHEJOFSBMAAXSE-DEOSSOPVSA-N	466.607	2.158	0	40	JEAB	
COc1ccc(COC[C@H](O)CNC(=O)c2sccc2S(=O)(=O)N2CCCCC2)cc1	58157202	FZNOETHGSVSEGR-QGZVFWFLSA-N	468.597	2.239	0	40	JEAB	
C[C@H](C(=O)Nc1cccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2F)c1)n1cccn1	95381776	MTMCGRGZWBLLBW-CYBMUJFWSA-N	466.516	2.426	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222505696	TWEHRUHCMQMQPY-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
C[C@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)OCCO2	222691976	ZRDGWKNCOWTYBI-LSDHHAIUSA-N	462.524	2.261	0	40	JEAB	
COCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222859851	ZGTKLBKPTFMYDN-IBGZPJMESA-N	493.601	2.157	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223088231	DSOCCVZAILXBEC-HXUWFJFHSA-N	489.594	2.086	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223144051	VVLWDJIUMXBFLB-GOSISDBHSA-N	477.970	2.428	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	225083628	ACHOIDNIHHEJAK-INIZCTEOSA-N	457.508	2.050	0	40	JEAB	
Cn1ccc(NC(=O)CN2CCO[C@H](c3cc(CCOc4ccc(Cl)cc4)n(C)n3)C2)n1	257214266	CLIAVDVMCMAPMZ-FQEVSTJZSA-N	458.950	2.441	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)c1	408651036	AMWWBMIQKPUMQC-AWEZNQCLSA-N	458.467	2.256	0	40	JEAB	
Cc1ccc2cc(CN(Cc3nnnn3C[C@H]3CCCO3)C[C@H]3CCCO3)c(=O)[nH]c2c1C	926565	RNGLLZWWPIQIIC-NHCUHLMSSA-N	452.559	2.492	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)c1C	3556869	QCNDCORBOSCZEB-UHFFFAOYSA-N	468.579	2.314	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)o2)cc1OC	8848432	VTPKTAVONFPVGM-CQSZACIVSA-N	453.542	2.024	0	40	JEAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1ccc(F)cc1	9057872	UJKBMQIYSLHZIA-KRWDZBQOSA-N	499.586	2.238	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H](C)Nc2ncnc3sc(C)c(C)c23)CC1	9336522	JFOIIUOZRZWFHG-CYBMUJFWSA-N	478.600	2.246	0	40	JEAB	
COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1	9590794	KCJFGQBQOYVSQQ-SCZPIIQISA-N	465.506	2.287	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](C)NC(N)=O)ccc2N2CCCC2)cc1	9612433	WJZSSHSMKLEZOV-AWEZNQCLSA-N	461.544	2.092	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1	12612604	JDLFMDMMCZTKCY-OAQYLSRUSA-N	459.616	2.474	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCN(C)CC2)nc1	12612736	BWWMBXRBEAASFB-SFHVURJKSA-N	481.619	2.011	0	40	JEAB	
O=C(CSc1nn2c(=O)c3c(nc2s1)CCN(CCc1ccccc1)C3)N1CCCC1	15414146	PZOWLFGUUWZDNV-UHFFFAOYSA-N	455.609	2.466	0	40	JEAB	
COC(=O)[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)CC(C)(C)C)C(C)C	15708806	WYQZXNIQHHCFOA-SXLOBPIMSA-N	466.623	2.338	0	40	JEAB	biogenic,in-vitro
CCN(C(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@@H]1CCS(=O)(=O)C1	16074094	NTEOOEGWIGGKTI-NWDGAFQWSA-N	455.627	2.380	0	40	JEAB	
CC(C)CCN(C(=O)CCCNC(=O)c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	19168149	MZKRIWYICPOPOJ-UHFFFAOYSA-N	481.553	2.349	0	40	JEAB	
C[C@@H]1Cc2cc(C(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@H]3CCCO3)ccc2N1S(C)(=O)=O	20012308	OTJSXQAZENERAT-VQIMIIECSA-N	496.589	2.455	0	40	JEAB	
COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC(C)C)cc1)N(C)CC3)OCO2	20758634	LQEKCVPFFAGVJZ-LJQANCHMSA-N	450.499	2.115	0	40	JEAB	biogenic
O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCN(c2ccc(F)cc2)CC1	21024048	ZTWOGNVIQTWJRQ-UHFFFAOYSA-N	450.449	2.185	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)NC(C)C)cc1	22229260	SBMOLTGAFNCJJF-UHFFFAOYSA-N	453.948	2.333	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccccc1F	22512948	TVOLSOFGQGKLGN-UHFFFAOYSA-N	478.527	2.426	0	40	JEAB	
COc1ccccc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2	22908922	GMIZQPDWMZXXEV-UHFFFAOYSA-N	458.584	2.194	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)CC2)c1	23881416	IEJYTDWCLPPSDC-VWLOTQADSA-N	482.606	2.351	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H]2CCC(=O)N2)sc(C)c1Cc1ccc2c(c1)OCO2	24842399	UTAFWQFSHSZNLD-OAHLLOKOSA-N	488.518	2.313	0	40	JEAB	
COc1cc(NC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)ccc1N1CCCC1=O	32883595	YUYCBPVNGFIENH-GOSISDBHSA-N	468.535	2.374	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCNC(=O)C2)cc1	32912870	IAIBCURSMDXXLJ-UHFFFAOYSA-N	456.568	2.358	0	40	JEAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C(=O)OC(C)C)[C@@H]1c1ccccc1	36092146	HZZZTNSAKLMXEQ-ZWUNQBBJSA-N	490.581	2.329	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1	40146724	YMZNCEMCSGZASH-KXBFYZLASA-N	451.479	2.407	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)CC1	40157432	FCRFEYCGSJFXCH-FQEVSTJZSA-N	492.598	2.465	0	40	JEAB	
C[C@H]1CN(CCCNC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H](C)O1	48353975	KDKUKWWJEXMPEV-HDICACEKSA-N	457.541	2.228	0	40	JEAB	
O=C(NC[C@@H]1COc2ccccc2O1)C1=C(c2ccccc2)N2CCS(=O)(=O)N=C2S1	58159480	GSNJLFYFSPTFCW-OAHLLOKOSA-N	457.533	2.060	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)C1	67218674	ZXOVKJSDFFUZPB-HNNXBMFYSA-N	475.592	2.331	0	40	JEAB	
O=C(NCC1CCN(c2nc3ccccc3o2)CC1)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1	70901335	XXOXNPVRYKYKFM-UHFFFAOYSA-N	497.577	2.339	0	40	JEAB	
CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc(OC)c1)S(C)(=O)=O	224746765	MRIVENPDPOECIR-HSZRJFAPSA-N	475.611	2.388	0	40	JEAB	
CN(C[C@]1(O)CCCN(c2cnccn2)C1)C(=O)c1ccc(OCCN2CCCCC2)cc1	257214156	CKVGKFCUBAYZGB-RUZDIDTESA-N	453.587	2.445	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1	408589972	GOKWTEICUPSLSL-UHFFFAOYSA-N	480.539	2.442	0	40	JEAB	
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC(C)C)cc2)CC1	408605093	MOCIHVIKTCMLKX-GOSISDBHSA-N	461.584	2.498	0	40	JEAB	
CN(Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1)S(C)(=O)=O	408706283	ZESHSTFLSGGXAQ-UHFFFAOYSA-N	482.562	2.421	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)cc1	409191114	SNDKYSKMPMMSQO-JLHYYAGUSA-N	461.521	2.057	0	40	JEAB	
O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CC1	1115951904	PDYUZLARTWWANU-BKMJKUGQSA-N	458.518	2.354	0	40	JEAB	
Cc1cccnc1C(=O)N1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037818666	HUNDKEGRXHHUSG-SANMLTNESA-N	462.550	2.497	0	40	JEAB	
Cn1cc(Cl)c(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1	2756065	VTZJACTWVIYKJU-UHFFFAOYSA-N	456.962	2.458	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1	3525688	SRSKMKALZWOGFU-MRXNPFEDSA-N	489.550	2.158	0	40	JEAB	
CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1	8604825	ITKWKFDZJCBVEW-UHFFFAOYSA-N	486.594	2.073	0	40	JEAB	
COc1ccccc1CNC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@]13C)O2	8764626	GXTNLTSNZKIODT-ZNXSLFQVSA-N	462.502	2.412	0	40	JEAB	biogenic
Cc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)n1C	8945701	HXSHXLLJLBWXPQ-UHFFFAOYSA-N	454.932	2.356	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnnn1-c1ccc(C)cc1C	9119764	WJXBDFRIAFPEAC-UHFFFAOYSA-N	476.584	2.269	0	40	JEAB	
O=C(Cc1ccc(F)cc1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	9466195	URLVGYBLPXTDKW-UHFFFAOYSA-N	454.907	2.098	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1	9561625	AUEJKCJITSGACK-UHFFFAOYSA-N	450.536	2.180	0	40	JEAB	
COc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21	9674687	HKHUVYDWGFKKAM-IRXDYDNUSA-N	458.272	2.390	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	12594013	YCBMOXYJTPDEEF-QFIPXVFZSA-N	461.559	2.127	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCCNC(=O)c2ccco2)NC(=O)N[C@H]1c1ccc(C)o1	12782236	RVHNKGNWOYQPAJ-IBGZPJMESA-N	459.455	2.106	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1	12802777	OBOWKCWJTQQSJA-HXUWFJFHSA-N	483.656	2.089	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1	12904998	UDZJWLCSHVUIRZ-IBGZPJMESA-N	459.568	2.471	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)CC2)cc1	13669332	AOHDRTILNFOSKU-HXUWFJFHSA-N	493.651	2.299	0	40	JEAB	
COc1ccccc1CCNS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1C	13690647	XXKGOLXXPVKDOV-UHFFFAOYSA-N	466.581	2.227	0	40	JEAB	
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCO)CC(=O)N23)cc(OC)c1OC	16031318	PAZHHDGETDJEQP-DVECYGJZSA-N	479.533	2.261	0	40	JEAB	biogenic
CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)s1	16694455	LGDWKHRIIFPZQT-LBPRGKRZSA-N	456.571	2.213	0	40	JEAB	
C[C@@H](OC(=O)[C@@H]1COc2ccc(Cl)cc2C1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	16797418	KTWSWSHOPBCICW-AEFFLSMTSA-N	492.981	2.356	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4c(c3)OCCO4)cc2)C[C@@H](C)O1	18073353	SPGHGRYWNXDNBI-CALCHBBNSA-N	460.552	2.228	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NCc1ccccc1)OCO3	19940470	NAVWALWKOMAUPB-UHFFFAOYSA-N	480.590	2.466	0	40	JEAB	
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N5CCN(CCO)CC5)ncnc4c23)CO1	20358212	QYEQMZHZZPSZNL-UHFFFAOYSA-N	484.626	2.042	0	40	JEAB	
O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)SC[C@@H]2N1	27142065	ONKGVIPDIHSYBZ-LRQRDZAKSA-N	474.583	2.318	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225390157	ZRVIIRGTBXDODQ-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260860714	RQVYBHIRYJQSOJ-HXUWFJFHSA-N	491.610	2.413	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)CC1	408597212	XXQXNOYRLFTWPT-UHFFFAOYSA-N	452.573	2.350	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)CC1	408675815	KTWZMBCYUGANCI-UHFFFAOYSA-N	461.540	2.088	0	40	JEAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)C[C@@H]2CCCCO2)CCO1)N1CCOCC1	585284423	KVIBRQDSOYVGTB-URXFXBBRSA-N	464.534	2.010	0	40	JEAB	
COc1ccc([C@H](CC(=O)N[C@@H](C(N)=O)c2ccc(O)cc2)c2oc(C)cc(=O)c2O)cc1	1547139179	LFASXMUWLSROMA-GHTZIAJQSA-N	452.463	2.233	0	40	JEAB	biogenic
COc1ccc([C@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2oc(C)cc(=O)c2O)cc1	1547139553	SSZIQTZGEZIMJM-PMACEKPBSA-N	450.491	2.397	0	40	JEAB	biogenic
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C(=O)OC(C)C)[C@@H]1c1ccccc1	1830923	HZZZTNSAKLMXEQ-RMWKRFJVSA-N	490.581	2.329	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCCCCC3)[nH]c2=O)cc1OC	8631837	OWVPHIGSJUAVCH-UHFFFAOYSA-N	461.544	2.116	0	40	JEAB	
COCCN(CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1nnc(-c2cccs2)o1	8770485	QYOBYQMWAGGPQF-UHFFFAOYSA-N	475.596	2.293	0	40	JEAB	
CCc1ccc(N2C[C@H](C(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1	9492471	DRHMEGDCVCYRGK-GOSISDBHSA-N	487.578	2.270	0	40	JEAB	
CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC)c2=O)nnc1C1CC1	9593628	LAAUNMSGVYJBAT-UHFFFAOYSA-N	454.556	2.124	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NC(=O)NCc1ccccc1	9663344	AKLBIASRAFGWJI-UHFFFAOYSA-N	459.524	2.044	0	40	JEAB	
Cc1cc(CSc2ncccc2C(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)no1	9951248	IOFIBVOOYFYJPD-UHFFFAOYSA-N	477.568	2.422	0	40	JEAB	
Cn1c(=O)c2c(nc(Sc3nnc(N)s3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O	10002977	UJBWSVWFXGTQQD-UHFFFAOYSA-N	470.367	2.374	0	40	JEAB	
COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2ccc(OC)cc2OC)n2nnnc2N1	10232307	CVMYQXOJWGIGRX-LJQANCHMSA-N	451.439	2.024	0	40	JEAB	
O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1	11999147	WKBQEPPOMHMYAM-UHFFFAOYSA-N	455.536	2.259	0	40	JEAB	
C[C@@H](Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12569188	XGDCFWFPKGZFGH-OAHLLOKOSA-N	488.591	2.074	0	40	JEAB	
CCc1nc(CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cs1	12775564	IFEFTLPFFYZLJW-UHFFFAOYSA-N	473.020	2.450	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	12874601	SLTZBMBLVKSUKF-DOGKRZLPSA-N	483.908	2.134	0	40	JEAB	biogenic
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)C1=O	12945330	QSUQFLGMAQDGCE-XMMPIXPASA-N	458.430	2.188	0	40	JEAB	
C[C@@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12985227	FLOCREBBJLCGJA-TZMCWYRMSA-N	471.630	2.499	0	40	JEAB	
CCOc1ccc(NC(=O)Cn2ncc(=O)c3ccccc32)cc1S(=O)(=O)N1CCCC1	13128231	HKOAEBNVFGNMPU-UHFFFAOYSA-N	456.524	2.218	0	40	JEAB	
COC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(N(C)C)cc4)c(-c4ccccc4)cn23)n(C)c1=O	13690684	UXHMXYNBTITUJW-UHFFFAOYSA-N	472.505	2.045	0	40	JEAB	
O=C(NCc1cn2ccccc2n1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	14083751	XYMCBWCHOKRBQV-UHFFFAOYSA-N	483.594	2.276	0	40	JEAB	
CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1	14109331	QHLGEPFEOJOBIC-MRXNPFEDSA-N	491.541	2.237	0	40	JEAB	
O=S(=O)(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1Cl	20033468	LDOPMBGMCQPLQM-UHFFFAOYSA-N	465.380	2.493	0	40	JEAB	
COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(Cl)ccc1F)C(=O)OC	20722273	QRHWXXIQOKSSMM-YJBOKZPZSA-N	452.870	2.354	0	40	JEAB	
Cc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)C2=O)c(C)c1	21548618	GRLRBUAISJPQKB-QGZVFWFLSA-N	481.496	2.359	0	40	JEAB	
O=C(Cn1cnc2sccc2c1=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21	21761475	XUJXEFKFWSVCLW-UHFFFAOYSA-N	458.565	2.222	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CCNS(=O)(=O)c2cc(OC)ccc2OC)cc1	22227599	KPCDLXVYPMBEOU-UHFFFAOYSA-N	456.586	2.255	0	40	JEAB	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	22231219	DTMBCGMXGDTQGV-UHFFFAOYSA-N	489.575	2.318	0	40	JEAB	
COc1cc2nc(CN3CCN(Cc4nc5sc(C)c(C)c5c(=O)[nH]4)CC3)[nH]c(=O)c2cc1OC	22247406	BHBYDTFVRNCOTO-UHFFFAOYSA-N	496.593	2.173	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	23958575	MNEOBVXVYBAIST-OAQYLSRUSA-N	475.586	2.375	0	40	JEAB	
CCN(CC)[C@H](CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccccc1Cl	25147217	CTIDTOOPLGIVMI-GOSISDBHSA-N	450.948	2.231	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cccc(OC(F)F)c2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1	32909556	PRLNDSKWQGXHBU-UHFFFAOYSA-N	460.481	2.493	0	40	JEAB	
CC(=O)OC[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	36489937	QQTKBTJDLPNOOS-LYCSZFELSA-N	474.462	2.302	0	40	JEAB	
Cc1cccnc1NC(=O)C1CCN(Cn2nc(CCC(N)=O)n(C[C@H]3CCCO3)c2=S)CC1	40149191	QTQKOHGASWYADP-GOSISDBHSA-N	487.630	2.023	0	40	JEAB	
COC(=O)[C@@H](CCSC)NC(=O)CCNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1	46086946	SUYXTWYOEZIJRL-QZTJIDSGSA-N	486.034	2.402	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2C/C=C/c2ccccc2)n(C)c1=O	56949753	MCPRCTCPCBNZDD-FMIVXFBMSA-N	470.577	2.469	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(I)cc2)cc1	89639100	SFEYOOSUKWSJGM-UHFFFAOYSA-N	488.303	2.060	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	101476828	SCLJDCVGHJFJAL-ZMMDUFCOSA-N	469.538	2.066	0	40	JEAB	
C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O	102061450	QPGNZIUOKRHBRD-NDXORKPFSA-N	471.554	2.052	0	40	JEAB	
C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	222817674	XITZEGWSHCSYAS-QGZVFWFLSA-N	466.003	2.307	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223003615	SXYNSPWYWCFGGI-FQEVSTJZSA-N	478.590	2.300	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223433109	JVNPWUXFBQZJJW-HXUWFJFHSA-N	465.547	2.154	0	40	JEAB	
CC[C@H]1CCCCN1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	225054686	XZDDELAANRIHTE-NRFANRHFSA-N	481.659	2.420	0	40	JEAB	
Cn1cnc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)c1	257267946	MJNVZYVBVHBFCO-JXFKEZNVSA-N	491.386	2.341	0	40	JEAB	
Cc1cc(C(=O)N2CCC3(CCCCOc4ccccc4C(=O)NCCNC3=O)CC2)on1	257337876	YUVNYRDRESGMCC-UHFFFAOYSA-N	454.527	2.314	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccncc1)c1ccccc1)S(C)(=O)=O	260722786	SUYYMXOVDWAPMG-DEOSSOPVSA-N	480.590	2.359	0	40	JEAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1	408612840	ZEFPKKNPLNNFLB-UHFFFAOYSA-N	468.959	2.107	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(OC)c1	408659219	MICOXUULDWZESY-UAADMILHSA-N	456.495	2.017	0	40	JEAB	
CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1	408693319	OANBOMPBCABKNC-UHFFFAOYSA-N	461.540	2.108	0	40	JEAB	
CN1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1	409002771	AEUQGXUSXVHXEI-UHFFFAOYSA-N	480.428	2.457	0	40	JEAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cc2noc3ccccc23)CCO1)N1CCOCC1	585286276	YHWGSOFAUCJUGA-AREMUKBSSA-N	497.523	2.435	0	40	JEAB	
Cc1cc(CN2CCC3(CC2)[C@@H](C(=O)NC2COC2)c2ccccc2C(=O)N3C(C)C)no1	1549166611	GRGDVVNAZJNYNI-JOCHJYFZSA-N	452.555	2.481	0	40	JEAB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O	3456776	WNBYQRCOZUWTMM-OAQYLSRUSA-N	458.858	2.227	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)cc1	8735532	LVHITXYPGDDOFQ-YCRPNKLZSA-N	450.561	2.156	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1cnn(Cc2ccccc2)c1	9741779	SHVMEYUZHWEMLZ-UHFFFAOYSA-N	497.621	2.331	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1	10039918	GJLSQFFVIURWLJ-UHFFFAOYSA-N	480.542	2.483	0	40	JEAB	
CN1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)CC1	12528152	ROMRXVJSWPZLMH-HSZRJFAPSA-N	455.946	2.498	0	40	JEAB	
CCOc1ccccc1N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)CC1	12536624	GVMGYDRGQZLSQK-UHFFFAOYSA-N	459.568	2.497	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3CN(Cc4ccccc4)CCO3)CC2)cc1	12783566	ZQWRYBRINPRQAS-HSZRJFAPSA-N	487.622	2.113	0	40	JEAB	
CC[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503325	PZEMWQKFYKQWSI-RBBKRZOGSA-N	473.595	2.068	0	40	JEAB	
CCn1cc(C(=O)N[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)C(C)C)c(=O)c2cc3c(cc21)OCO3	13610016	SWIVEQOJFPZZLG-KOSHJBKYSA-N	493.560	2.224	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1	13633229	WEIHQSUBIKAYOY-UHFFFAOYSA-N	466.512	2.148	0	40	JEAB	
C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NCCc1c[nH]c2ccc(Cl)cc12	13682714	RGNCKSSBWDZCPO-ZDUSSCGKSA-N	451.914	2.464	0	40	JEAB	
O=C(c1ccncc1)N1CCN(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CC1	14135718	IBLMEOLRKDGARJ-MHZLTWQESA-N	469.545	2.487	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	14188110	FBAJHSDEIPZSMC-UHFFFAOYSA-N	483.490	2.275	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)CC2	19062856	IQWIWHIDNLHRCA-UHFFFAOYSA-N	488.562	2.230	0	40	JEAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc(C(=O)OC)c1	20108125	CZHVNKIWAYXTDS-UHFFFAOYSA-N	462.480	2.196	0	40	JEAB	
CCc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)s1	21010908	ILGBAFOCBMGEBN-UHFFFAOYSA-N	469.596	2.404	0	40	JEAB	
O=C(CNC(=O)c1ccco1)NCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	23909426	JJMXXXKMSBAYQQ-UHFFFAOYSA-N	496.514	2.338	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1	23956142	WFSKXQKSLKIUJO-UHFFFAOYSA-N	472.523	2.023	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	24606660	XTDGNEODMBJXDX-HNNXBMFYSA-N	451.570	2.164	0	40	JEAB	
O=S(=O)(c1ccc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)nc1)N1CCOCC1	25006441	GRDUKIVERBYMCQ-UHFFFAOYSA-N	480.550	2.119	0	40	JEAB	
Cc1cc2oc(=O)cc(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)c[nH]3)c2cc1Cl	25264392	LHJRJSVYRZQHGL-UHFFFAOYSA-N	466.899	2.461	0	40	JEAB	
CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1nc(CN2CCOCC2)cs1	32722378	WFXJJSCICRFRQG-KBXCAEBGSA-N	477.612	2.067	0	40	JEAB	
COc1ccccc1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	32738611	KFQGBGPELNZWDU-UHFFFAOYSA-N	456.480	2.287	0	40	JEAB	
Cc1cc2nc(C)c(CCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(C)n2n1	32739332	UUKPYXOVGUUOTP-UHFFFAOYSA-N	455.584	2.261	0	40	JEAB	
O=C1N[C@H](CCc2ccccc2)C(=O)N1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	36386959	MVANQORATMTQCP-OAQYLSRUSA-N	474.558	2.033	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1)Nc1ccccc1Cl	36387056	IWMVGIQUFOKMEG-KRWDZBQOSA-N	498.967	2.247	0	40	JEAB	
CC(=O)NCCc1ccc(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)s1	40012301	GHGMULGSZJHKEA-IBGZPJMESA-N	478.592	2.314	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2O)CC1	58159115	HTFJGPYFTISXPB-SFHVURJKSA-N	458.584	2.326	0	40	JEAB	
O=C(NC1CC1)c1ccn(-c2cc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)ncn2)n1	67225646	BQLGLDQVYMXYQZ-UHFFFAOYSA-N	481.557	2.135	0	40	JEAB	
COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1	72191555	ZKRTVLJBXUOVQU-UHFFFAOYSA-N	455.496	2.434	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2	100863295	HWMXDIBETBHRPS-FFACFXHASA-N	471.583	2.233	0	40	JEAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)C(C)C)s3)n2)cc1	222641885	RVBLHBQWZKGECZ-UHFFFAOYSA-N	452.518	2.060	0	40	JEAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)n2)cc1	222645480	IFYKDQZYFZMNPX-UHFFFAOYSA-N	486.506	2.276	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224874947	QFXADRMPPWSBHL-INIZCTEOSA-N	475.542	2.304	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(Cc2cccs2)[C@H]4C(=O)NC2CCCC2)no1	245227176	DUYKUDNQILNNKL-ZIGMIJKYSA-N	482.562	2.393	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)c3cccnc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	257243120	IFOBPRAPZZFQOH-GWLNESLPSA-N	453.583	2.349	0	40	JEAB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)c1	408658203	QHOINDJQMHBBPT-AWEZNQCLSA-N	475.885	2.032	0	40	JEAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1	603852412	YJTOXLXHANUPFV-QHCPKHFHSA-N	496.995	2.409	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCC[C@@H](N3CCNC3=O)C2)c1	623364250	FMGSAISPZOEWDD-PKTZIBPZSA-N	496.633	2.435	0	40	JEAB	
O=C([C@H]1C[C@@H](NCc2cccc(O)c2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O)N1CCOCC1	2332241791	HZXHWNMHXSIZIK-XWVZOOPGSA-N	462.550	2.264	0	40	JEAB	
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)CCC(=O)O	3977963	VWQWXZAWFPZJDA-ODCPPJKJSA-N	462.539	2.197	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	6545329	XIKPLSPYVNBTMY-JKALPCAWSA-N	454.504	2.409	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1	8726450	NQJGHBXTZHSNCT-UHFFFAOYSA-N	474.583	2.118	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	8790771	PNCPJPIDFFSVIQ-GHCZAOPSSA-N	467.909	2.168	0	40	JEAB	biogenic
COC(=O)/C=c1\s/c(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)c(=O)n1CC(=O)N(C)C	8855813	ZCXWZUPDCZQDEA-PGCWMDJMSA-N	481.357	2.347	0	40	JEAB	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O	8876575	LSOZNQQFACLNDH-OALUTQOASA-N	452.511	2.382	0	40	JEAB	biogenic
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)NCc1ccccc1	9396771	VMTLNNNTJOOIEE-UHFFFAOYSA-N	474.564	2.166	0	40	JEAB	
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(NC(C)=O)c3)c2=O)cc1	9660599	CYMUMTNYVIFUID-UHFFFAOYSA-N	473.489	2.212	0	40	JEAB	
COc1ccc(CCNC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1	9716338	FFTOGWXVMBOPKK-UHFFFAOYSA-N	472.519	2.282	0	40	JEAB	
COc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1	9744037	PDEZFQFIOFYITG-LJQANCHMSA-N	477.558	2.200	0	40	JEAB	
CCCN(C(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9834736	JRCRYLDLNYHLGG-OAQYLSRUSA-N	489.576	2.267	0	40	JEAB	
O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(C2CCCCC2)CC1	9860379	FNSUMAKNBWNIDW-UXHICEINSA-N	462.641	2.457	0	40	JEAB	
O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	10777925	NWQODKNSJCEERR-UGKGYDQZSA-N	490.553	2.370	0	40	JEAB	
CC[C@]1(C)NC(=O)N(NC(=O)CCc2nc3ccccc3n(-c3ccc(OC)cc3)c2=O)C1=O	12617021	NMBQPASTXYHSCU-DEOSSOPVSA-N	463.494	2.079	0	40	JEAB	
Cc1nn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1S(=O)(=O)N(C)Cc1ccco1	12775060	MZKRVQVDCUNCRP-UHFFFAOYSA-N	485.610	2.258	0	40	JEAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)NCC(=O)O)cc3)cc2)C1	12940943	ISCAYNHTXJTWNU-HOTGVXAUSA-N	473.551	2.420	0	40	JEAB	
Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1C	13121036	JARIUSIGKDZJLI-ATIYNZHBSA-N	495.601	2.277	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)cc1	14094713	CDMZGLILORUQOR-QFIPXVFZSA-N	476.530	2.262	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1	14121946	NJYCAQNOHFPNSY-QHCPKHFHSA-N	485.606	2.128	0	40	JEAB	
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCC(Cc2ccccc2)CC1	14129288	LEIWJHRZCMKHQO-IBGZPJMESA-N	462.641	2.366	0	40	JEAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1S(=O)(=O)N1CCCC[C@@H]1C	16836532	PTXDBMUICABFEO-GJZGRUSLSA-N	469.560	2.038	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)c5cc(=O)c6ccccc6o5)CC4)ncnc32)c1	16960705	UFDKVTKNLCNHHD-UHFFFAOYSA-N	483.488	2.288	0	40	JEAB	
Cc1ccc2c(COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c3ccccc3)cc(=O)oc2c1	18630305	ASUPENGREOABMZ-LJQANCHMSA-N	457.504	2.378	0	40	JEAB	
CCOC(=O)Cc1csc(SCC(=O)NN2C(=O)N[C@](CC)(c3ccccc3)C2=O)n1	19315596	VULRTEDBISKCPU-HXUWFJFHSA-N	462.553	2.229	0	40	JEAB	
O=C(CN1CCN(Cc2cccs2)CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	22784081	BWFZXXXLLDKTIB-UHFFFAOYSA-N	489.601	2.393	0	40	JEAB	
CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN(CC(=O)N3CCCCC3)CC2)C1=O	23254197	VBIHDZAHJSDDGD-VWLOTQADSA-N	473.593	2.351	0	40	JEAB	
C[C@@H](OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(Br)cc1F	23674687	JCQPOZCSZNTAAI-SNVBAGLBSA-N	456.268	2.323	0	40	JEAB	
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccs4)CC1)(C3)C2	32991134	FSNXTLFAJOABGB-AGXSTUJCSA-N	451.614	2.056	0	40	JEAB	
CCOC(=O)CCN1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	35053075	ZMEMPLSBDSDHMB-YFIQHYBRSA-N	485.587	2.258	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)CC1	36386240	QUSIVERUOMYEBI-UHFFFAOYSA-N	462.645	2.493	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1	67287048	XSFKETKERMMEGW-IBGZPJMESA-N	462.572	2.354	0	40	JEAB	
CS(=O)(=O)N1CCN(c2c(S(=O)(=O)c3cccc(F)c3)cnc3ccc(F)cc23)CC1	71775287	XGHDYCASQQVOGJ-UHFFFAOYSA-N	467.519	2.427	0	40	JEAB	
COC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)/C=C/C(=O)O)cc3)C2=O)cc1	112294709	JBDLBXMIPSPYFY-SXSDINLZSA-N	454.460	2.477	0	40	JEAB	
Cc1cccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1C	166236999	OAJMBNGIXIWSKQ-UHFFFAOYSA-N	459.568	2.143	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC)S(C)(=O)=O	222460002	RSIDYLHNRVTAHJ-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225469031	CGPVAZWKJKKKQG-GOSISDBHSA-N	478.590	2.380	0	40	JEAB	
CN1CCC2(CCCCN(C(=O)c3cn(C)c4ccccc34)CC[C@H](O)[C@H](O)COC2=O)CC1	643580885	XGTKFZALQRAPFM-XZOQPEGZSA-N	471.598	2.172	0	40	JEAB	
Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)Nc3ccc(F)c(F)c3)C[C@@H]1CO2	1772594782	XJUBCTOQGTXKLP-MRXNPFEDSA-N	483.479	2.310	0	40	JEAB	
CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1	1365452	AMLIVHYOJNXUNR-MRXNPFEDSA-N	456.528	2.100	0	40	JEAB	
Cc1cc(C)n2nc(SCC(=O)Nc3c(Cl)cc(S(N)(=O)=O)cc3Cl)nc2n1	3357966	KTIJWPWZHFOEFK-UHFFFAOYSA-N	461.356	2.426	0	40	JEAB	
COc1cccc(CNC(=O)CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	9305398	QDBZZKVOTFKJPH-GOSISDBHSA-N	477.558	2.058	0	40	JEAB	
CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1cccnc1	9341842	SZBFQYDEIUCHBG-XLIONFOSSA-N	476.624	2.359	0	40	JEAB	
COc1ccc(-c2cc3ncnc(N4CCN(C(=O)[C@H]5CCS(=O)(=O)C5)CC4)c3s2)cc1	9376066	BQVHNJGFRNMHJC-INIZCTEOSA-N	472.592	2.450	0	40	JEAB	
O=C(Cn1c(=O)c2sccc2n(CC(=O)NCc2ccc(F)cc2)c1=O)NCc1cccs1	9410212	SLBDNRDFKWRZFL-UHFFFAOYSA-N	486.550	2.058	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)o2)cc1	9518673	UDGFYKNVJVWIAB-UHFFFAOYSA-N	493.542	2.120	0	40	JEAB	
O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	9575810	VOOKGZHDZLUOFV-XATQLNLPSA-N	457.527	2.324	0	40	JEAB	
O=C(Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NCCN1CCOCC1	9715430	IDUPCNKNYWLCPD-UHFFFAOYSA-N	471.501	2.497	0	40	JEAB	
COc1ccc(CN(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1	9749914	QLJQCSXUTXYZHZ-GOSISDBHSA-N	478.567	2.349	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C	12467458	NOHJGOHVYAWIMS-IBGZPJMESA-N	485.566	2.493	0	40	JEAB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	12470301	KJDYUNZWUHTWMX-LADGPHEKSA-N	485.606	2.229	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)c1	13056916	JGAFJPVANHHEIY-UHFFFAOYSA-N	450.536	2.365	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1	13116210	OXMYIDADFLWRFI-IBGZPJMESA-N	457.581	2.279	0	40	JEAB	
Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(C)c3C)CC2)cc1	13371367	ODFMIZDFAHFAAZ-GOTSBHOMSA-N	462.637	2.373	0	40	JEAB	
COc1ccc(/C=C/C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)NC(C)C	15565956	JGGBSFBXMAOCKZ-PDFOZTTASA-N	472.629	2.067	0	40	JEAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)c1	15824899	HZCQWCCPHJJESS-UHFFFAOYSA-N	463.473	2.329	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc(OC)c1OC	15883998	RTZHOFPOVYXGFB-UHFFFAOYSA-N	493.499	2.338	0	40	JEAB	
Cc1cc(C)cc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c1	19821012	IIKGQRYGQQHMPE-QHCPKHFHSA-N	498.027	2.435	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc2c1	19824955	BNMUKLJCDMPYOP-OAQYLSRUSA-N	474.627	2.115	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(F)cc1	20674785	PUYZVHGVWWLOOB-RTWAWAEBSA-N	454.502	2.363	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCn3nc(C)cc3C)CC2)cc1	20918542	WPXMTKHBHNWWCR-UHFFFAOYSA-N	476.599	2.284	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc(O)c2ccc(C(=O)OC)cc2n1	21919676	TXAZWHCSGDZWRS-UHFFFAOYSA-N	452.467	2.354	0	40	JEAB	
Cc1ccc2nc(C)c(C(=O)N3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cn4)CC3)cc2c1	22282899	NGMZQFFRPGIIHM-UHFFFAOYSA-N	495.605	2.230	0	40	JEAB	
C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	23259335	WZLSCXCNBXQEDK-XMEDORATSA-N	496.608	2.154	0	40	JEAB	
CCc1nnsc1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	25042026	VZRWHWMRDBSJQD-UHFFFAOYSA-N	451.393	2.071	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@H](C)C(=O)N3CCCCC3)CC2)cc1	36569311	HCSJOIISOPMVTN-LMDPOFIKSA-N	465.616	2.297	0	40	JEAB	
C[C@H](NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCO2	39972322	HWRTYBDLOBBJGT-ZDUSSCGKSA-N	477.311	2.371	0	40	JEAB	
COc1ccccc1CCNC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	57315395	UXFXVDXJTLQRRA-UHFFFAOYSA-N	481.984	2.375	0	40	JEAB	
O=C(O)c1ccccc1NC(=O)[C@H]1[C@H]2O[C@@H](C(Br)=C2Br)[C@@H]1C(=O)O	100352197	IOMXCWGAUZMUEC-GAJNKVMBSA-N	461.062	2.423	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(O)c1	102245127	MCUFAYGZEIVVJD-PKTZIBPZSA-N	494.548	2.198	0	40	JEAB	
CCOc1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N1CCCC1	102916273	OFMKMFHIVULABE-HDICACEKSA-N	475.567	2.150	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	142312330	UOERGFQJSUMLQK-BYHQVZLYSA-N	492.509	2.225	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224084686	KTYUHNJMQKQQCX-SFHVURJKSA-N	478.590	2.034	0	40	JEAB	
Cc1c(NS(C)(=O)=O)cccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224382942	IPPPBUUELCFOJN-UHFFFAOYSA-N	495.623	2.350	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224649647	VCPYLSPUPHIKMK-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CCc3cnn(C)c3)CC[C@@H]2Oc2ccc(Cl)cc2)CC1	257322469	WGCHQKGXXANKTP-REWPJTCUSA-N	488.032	2.466	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC)S(C)(=O)=O	260571818	CYNHUFNGPLNBLU-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C)c1	260777123	YPADIJPUHHNUKS-LJQANCHMSA-N	490.626	2.250	0	40	JEAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1	408594598	UFHCRKCTKZJMLW-OVCLIPMQSA-N	459.842	2.343	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccccc2Cl)CC1=O	408659362	SEZNLMIUKCCOAG-ZDUSSCGKSA-N	475.885	2.032	0	40	JEAB	
CCOc1cc(CN(C)C[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCOCC1	585274403	VZSVCZAXZFMIET-AREMUKBSSA-N	485.629	2.050	0	40	JEAB	
Cc1cc(=O)c(O)c(C2(CC(=O)NC[C@H](c3ccccc3)N3CCN(C)CC3)CCOCC2)o1	1547138602	NUJNSNBGSXYLHN-OAQYLSRUSA-N	469.582	2.197	0	40	JEAB	biogenic
COc1ccc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1	1335384	OGTUHWHKNGTEFI-GOSISDBHSA-N	462.499	2.282	0	40	JEAB	
O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1	3286793	MJHSBWZHMQKXQG-UHFFFAOYSA-N	454.460	2.211	0	40	JEAB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n1	8869047	YQJBCINMZFSNRX-UHFFFAOYSA-N	460.946	2.189	0	40	JEAB	
CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1	9050879	VARKKNYPINSMRH-KRWDZBQOSA-N	452.529	2.369	0	40	JEAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccccc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	9129614	GDNWOYJJJWTRJJ-CQVUMHHCSA-N	457.490	2.235	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	9436001	GJVLQLSAIGUKCK-QVFHAIOXSA-N	492.509	2.256	0	40	JEAB	
CCn1c(SCC(=O)N(C)Cc2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9595368	UGTVELLQFKSNSW-UHFFFAOYSA-N	478.596	2.421	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1	9744909	HTLNPECBCMEECD-LJQANCHMSA-N	487.578	2.090	0	40	JEAB	
O=C(CSc1nnnn1Cc1cccs1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	9913977	LERMQOBPVYLSMB-RIYZIHGNSA-N	490.636	2.020	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1	11716272	LZZHOAUFHLITGL-OAQYLSRUSA-N	457.552	2.292	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2cc(OCc3ccccc3)c(=O)cc2CO)cc1OC	12511493	MUKGDBFKBNPWAJ-UHFFFAOYSA-N	452.507	2.296	0	40	JEAB	
C[C@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12749420	CQBBXCHLOCFKOZ-VGSWGCGISA-N	478.549	2.123	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)Cn1cnc2ccccc2c1=O	12821651	FEJCIVDRVXLYDW-UHFFFAOYSA-N	454.552	2.406	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	12889408	YYAQHXKMSBPJQD-HXUWFJFHSA-N	473.457	2.243	0	40	JEAB	
CCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccccc21	12907377	UFBBHBVMNQYXHK-UHFFFAOYSA-N	476.986	2.400	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21	13508394	CCDHHCGTXHOPMZ-JOCHJYFZSA-N	451.483	2.458	0	40	JEAB	
COc1ccccc1C(c1c(O)nc2n(c1=O)CCCS2)c1c(O)nc2n(c1=O)CCCS2	13765555	DOVQORWPGYNCSW-UHFFFAOYSA-N	486.575	2.392	0	40	JEAB	
Cn1c(-c2ccccc2F)nn(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)c1=S	14231946	WTKMWJKJUPIZJI-UHFFFAOYSA-N	468.624	2.453	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O	15970091	KAMZZEXAJMOTQQ-HQKZVIGLSA-N	472.545	2.394	0	40	JEAB	biogenic
CN(C)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c1	16208366	GEESLQYBBOOYKC-IBGZPJMESA-N	462.499	2.454	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(F)cc1	20674667	FZVMLWMHNQFCHR-VXKWHMMOSA-N	482.512	2.078	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	20756666	LIBHLBXZGHODBP-IQXSCUCBSA-N	472.545	2.476	0	40	JEAB	biogenic
O=C(NC[C@H](c1cccs1)N1CCOCC1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	22358415	DFHNBFDTAWVPMD-PKOBYXMFSA-N	488.635	2.099	0	40	JEAB	
Cc1cccc(CN2CCN(CC(=O)NN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)c1	22805268	BPXKGGADCCBHQT-SANMLTNESA-N	463.582	2.087	0	40	JEAB	
CCOC(=O)C1=C(Cn2cnc3c(cnn3-c3ccccc3)c2=O)NC(=O)N[C@@H]1c1ccco1	23955805	NNQCICKQDQYQCT-LJQANCHMSA-N	460.450	2.047	0	40	JEAB	
CC[C@@H](C)[C@H](C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12)N1C(=O)c2ccccc2C1=O	32724155	ZPNVDDSVAKNGND-JLTOFOAXSA-N	473.489	2.335	0	40	JEAB	
COc1cc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc(OC)c1	40477995	SHUFNOHYASCGIM-UHFFFAOYSA-N	454.874	2.346	0	40	JEAB	
CCc1cccc(NC(=O)Cn2nc3c(N4CCN(c5ccccc5)CC4)nccn3c2=O)c1	49400054	NXFCUBCAWZKQKH-UHFFFAOYSA-N	457.538	2.419	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)[C@@H](C)n3cncn3)C2=O)ccc1OC(F)F	96998244	LMJUZDXWULIXIR-OXFWXOROSA-N	467.454	2.302	0	40	JEAB	
COc1ccccc1CCC(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1	97943476	BVJQUJUZIXNSGD-QHCPKHFHSA-N	475.549	2.475	0	40	JEAB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H](N3CCc4c([nH]c5ccc(OC)cc45)C3)C2=O)c1	102338134	WKYNXIYFBSXZKK-JOCHJYFZSA-N	491.500	2.440	0	40	JEAB	
CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223043830	XYWPCSZUZAXOHL-QHCPKHFHSA-N	489.638	2.061	0	40	JEAB	
CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223539462	ICNZOUMPVJBKER-GOSISDBHSA-N	471.579	2.207	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1C(=O)N1CCOCC1	223594761	IBCPRKPCIIVDIN-UHFFFAOYSA-N	492.941	2.350	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)c2ccccc2O1	226080682	OIKXGKVTURRBTB-QFIPXVFZSA-N	488.562	2.372	0	40	JEAB	
Cc1ccc2nccc(N3CC[C@](O)(CNC(=O)c4ccc(OCCN5CCCC5=O)cc4)C3)c2n1	257259441	KYJKHOPAJVZLBS-MHZLTWQESA-N	489.576	2.311	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1C(=O)N1CCOCC1	408693221	KYUSZSRLFWFYJQ-UHFFFAOYSA-N	461.540	2.107	0	40	JEAB	
CC[C@H](C)[C@@H](C(=O)NCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)N1Cc2ccccc2C1=O	524729500	WBIKWNVBRUUJAO-SLXNBQQMSA-N	462.594	2.454	0	40	JEAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	575424595	BOZRJXXOWISOSN-SFHVURJKSA-N	452.554	2.032	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3ncccn3)CCOc3ccccc3C(=O)N(CC1)CC2	643574246	LDNNBZYEVUQHJP-UHFFFAOYSA-N	465.554	2.150	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(Cc1cnc3ccccn13)C2	1549174479	JPVCUIZWTLICDB-XMMPIXPASA-N	473.577	2.396	0	40	JEAB	
O=C1CN2CCN(C(=O)C3CCOCC3)C[C@@H]2COc2ccc(-c3cccnc3F)cc2N1	1772594491	FRXODHWUYMIVIF-GOSISDBHSA-N	454.502	2.158	0	40	JEAB	
Cc1cc2nc(-c3cccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)c3)oc2cc1C	679452	UZCBBQQZHCKQCO-UHFFFAOYSA-N	458.478	2.497	0	40	JEAB	
O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(S(=O)(=O)c2ccccc2)CC1	2662984	VTHOEDHVHPCXNM-UHFFFAOYSA-N	466.563	2.270	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1	3226154	NEHGKSQRZHSKEM-UHFFFAOYSA-N	459.549	2.373	0	40	JEAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c[nH]c2ccccc12	3315230	VEWBBSHQKBDQSI-BUXKBTBVSA-N	450.900	2.275	0	40	JEAB	
COc1cc([C@@H]2c3cc4c(c(OS(=O)(=O)O)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	5699569	PQPHZXCQGIFYQT-AFBMGJRZSA-N	494.474	2.100	0	40	JEAB	
CC[C@@H](OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cc(C)on1	8771752	MXBRBCBOPQBMQT-OAHLLOKOSA-N	451.501	2.350	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1OC	9033969	YAOAQWBKBNLBRG-FYSMJZIKSA-N	484.505	2.240	0	40	JEAB	biogenic
CCCN(C(=O)CSc1nnc(-c2ccco2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9056612	OZQJGIJCYIFRCE-UHFFFAOYSA-N	482.522	2.345	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12)C(=O)O	9130503	XDWIGDGRNNQCQU-OALUTQOASA-N	481.578	2.500	0	40	JEAB	
O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(C(=O)c2cccs2)CC1	9208982	KGUCJJGRJQSVDT-NRFANRHFSA-N	482.606	2.313	0	40	JEAB	
CCN1C(=O)[C@H](NC(=O)C(=O)N2CCN(c3ccccc3)CC2)c2cc(Br)ccc21	9340185	XDXAZHXMMMQCFX-LJQANCHMSA-N	471.355	2.322	0	40	JEAB	
O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(OC(F)F)cc1	9403393	BIQHSTORGVAYEF-UHFFFAOYSA-N	490.506	2.095	0	40	JEAB	
Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1	9715441	ZFALDIUZLRXYIU-UHFFFAOYSA-N	488.595	2.031	0	40	JEAB	
CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1C	10443679	YZFTYTBHRKTSEC-UHFFFAOYSA-N	462.524	2.454	0	40	JEAB	
C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc2c(c1)OCCO2	12678201	RXKNNGBRJTXIPG-SFHVURJKSA-N	485.606	2.130	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C23CCCC3)cc1	12720667	LCLXXHYGYXHZFV-UHFFFAOYSA-N	471.535	2.392	0	40	JEAB	
CCOC(=O)c1c(N/C(C)=C2/C(=O)NC(=S)N(CCOC)C2=O)sc2c1CCCC2	13150316	LFLYGGJAWIJTCR-KAMYIIQDSA-N	451.570	2.379	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1	14019666	WWGYNQQCSZBEDL-HXUWFJFHSA-N	491.610	2.024	0	40	JEAB	
O=c1cc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)nc2sccn12	14202185	WAXNVAGTVYNLSF-UHFFFAOYSA-N	464.550	2.210	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)C1=O	14587084	NEFYMNAEXXEEDQ-HSZRJFAPSA-N	455.467	2.286	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)N1CCCc2ccccc21	17200529	YEANZATUFCJPOL-UHFFFAOYSA-N	492.536	2.445	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(-n2ccnc2C)cc1	20459302	CUNNTBRJLRLOCJ-UHFFFAOYSA-N	470.551	2.140	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN(Cc2ccncc2)CC1	23866739	APPYHUOEJZEVDQ-LJQANCHMSA-N	479.002	2.150	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1	25703341	SVQCBFUPVAJVJF-JOCHJYFZSA-N	483.590	2.453	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)C1=O	27572660	JVYMFSNCEFYBMV-FQRUVTKNSA-N	477.565	2.312	0	40	JEAB	
CCCNC(=O)[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	32678576	GZLZBOFGSQWCLJ-LJQANCHMSA-N	465.959	2.281	0	40	JEAB	
COCCn1c(CCC(=O)N2CC=C(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C	32994433	BISGTKHZZGRUEO-UHFFFAOYSA-N	479.581	2.437	0	40	JEAB	
CC(C)n1ncc2c(C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)cc(-c3ccccc3)nc21	35334045	PWBBDOSZGULXBD-UHFFFAOYSA-N	476.581	2.296	0	40	JEAB	
O=C([C@H]1CSCN1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCCC1	36396367	KODIZXFSSQSWDR-VQIMIIECSA-N	469.604	2.140	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)N2CCN(c3ccccc3F)CC2)Oc2ccc(Cl)cc21	38851387	JRIDLJLUADMDMF-LJQANCHMSA-N	453.923	2.355	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1	57478301	DGNQMIPHVPHKFJ-JOCHJYFZSA-N	454.502	2.438	0	40	JEAB	
CCN1CCN(C(=O)c2nnc3sc(-c4ccc(I)cc4)nn23)CC1	62702349	DZFJTUHWLYAFKI-UHFFFAOYSA-N	468.324	2.235	0	40	JEAB	
COC(=O)c1cc(C)sc1N1C(=O)[C@H]2[C@H](CN[C@@]23C(=O)Nc2ccc(Br)cc23)C1=O	102801015	KSVQAJLAFJINBI-GZNWPSJOSA-N	490.335	2.162	0	40	JEAB	
CCOc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OCC	224493342	BLHNNTDGRAURJS-UHFFFAOYSA-N	466.556	2.438	0	40	JEAB	
Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCCN4CCCC4)cc3)C2)ncn1	257239864	HRDFBMVPIKUHJX-RUZDIDTESA-N	453.587	2.363	0	40	JEAB	
Cc1ccc(CN2C[C@@H]3[C@H]4CN(C(=O)NCCc5ccccc5)C[C@@H](O4)[C@H]3S2(=O)=O)cc1	306127849	GJAJMIGJJCLJEY-ODAXIHTASA-N	455.580	2.161	0	40	JEAB	
O=C(NCc1cc(F)cc(F)c1)[C@@H]1C[C@@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2	2056226057	JAKDKZXNKWWPCZ-KXBFYZLASA-N	460.403	2.383	0	40	JEAB	
COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)c(C)c2)c1	2409660	YTAFYJLTAJGDSO-JOCHJYFZSA-N	488.422	2.291	0	40	JEAB	
CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21	3007555	INIJXYQBKNNPBK-UHFFFAOYSA-N	464.522	2.270	0	40	JEAB	
COCCn1cnc2c1c(=O)n(Cc1cc(C(C)=O)ccc1OC)c(=O)n2Cc1ccccc1	9120489	HCRUETQXFBIEKY-UHFFFAOYSA-N	462.506	2.314	0	40	JEAB	
CCCN(C[C@H]1COc2ccccc2O1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	9245416	QCTCNNZWARFAFN-KRWDZBQOSA-N	480.608	2.390	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)Nc1ccc2c(c1)OCO2	9635485	RAZHIIYWPIGZST-OAHLLOKOSA-N	489.550	2.450	0	40	JEAB	
Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)c1	9714309	WJRGNPSBACKHPM-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)c2c3c(c(=O)oc2c1)CCC3	11866871	JLNJISAVXHLNJO-FQEVSTJZSA-N	492.528	2.287	0	40	JEAB	
CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	12678752	AMHFSQQVAOCRMG-UHFFFAOYSA-N	492.967	2.487	0	40	JEAB	
CCCCN(C(=O)COC(=O)c1cc(C)nc2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O	13042544	GRAMMPNUSFQLFW-UHFFFAOYSA-N	467.526	2.376	0	40	JEAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	14932174	NYTPXCJSVWGFER-CALCHBBNSA-N	484.578	2.383	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(C)cc2)cc1	19943136	NZZIQLZFWCDKIV-UHFFFAOYSA-N	463.625	2.361	0	40	JEAB	
Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2cccc3ccccc23)CC1	20676073	KRVKUAOWCHFAIM-UHFFFAOYSA-N	485.592	2.264	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	21637473	DMLWLOJAUBANOS-UHFFFAOYSA-N	457.556	2.110	0	40	JEAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O	23701828	CAMAEWFDIXQAAJ-JLTOFOAXSA-N	453.465	2.250	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2)C[C@@H](C)O1	23744797	UGWNZMUMOIFVRW-OPYAIIAOSA-N	493.651	2.349	0	40	JEAB	
CCC(CC)NC(=O)COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12	40123155	GCMLUVBUMXIDRN-HNNXBMFYSA-N	454.574	2.083	0	40	JEAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1	46551762	PVAPDRLXBJZMQI-OAHLLOKOSA-N	473.370	2.167	0	40	JEAB	
COc1ccccc1CNCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	57211565	DRZKTIUSIFEDEC-UHFFFAOYSA-N	453.948	2.098	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1F	97943469	JFQNXFAMUOSATP-OAQYLSRUSA-N	465.485	2.296	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408659776	NBALQLADXKSJOD-XHXDDVKMSA-N	468.506	2.177	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408946002	OPNGTRCYNGXNHK-WSDUQJHMSA-N	455.923	2.465	0	40	JEAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN(C)C)CC(=O)N1	643556062	DTAJTUDSEWPZNM-SFHVURJKSA-N	467.010	2.164	0	40	JEAB	
COc1ccccc1CN1CC[C@H]2NC(=O)CNC(=O)C3(CC=CC[C@H]2C1)CCN(C(C)=O)CC3	2037818698	NKSSYCBTERZESB-JTHBVZDNSA-N	482.625	2.097	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	1326913	YGWQHRADCKTOIS-UHFFFAOYSA-N	494.483	2.148	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1	1330609	YTAZBDCCEHICGL-UHFFFAOYSA-N	462.485	2.079	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccccc1)C[C@H]1CCCO1)OCO3	1375710	UEDGMIXRVGEHJV-HXUWFJFHSA-N	474.521	2.473	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc2c(c1)CCC2	2643351	WZYKCNLDWHIWJS-UHFFFAOYSA-N	462.499	2.131	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2nnc(Cc3ccccc3)n2C)c(=O)[nH]c1=O	3449103	OLZZFDRTXVMLTI-UHFFFAOYSA-N	499.641	2.420	0	40	JEAB	
COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)c1	5398659	GLUFRDBXCMYKKP-RAUXBKROSA-N	481.534	2.457	0	40	JEAB	biogenic,in-vitro
O=C(Cc1cn2ccsc2n1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	8725452	FVAPJCFJIARFLN-UHFFFAOYSA-N	454.943	2.486	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(CN2CCCC2=O)c1	9414933	CBKKGLSSLDGLOD-UHFFFAOYSA-N	457.552	2.391	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)NC(=O)N[C@H]1C	9466689	RJKUJCTYZAOLJL-ZDUSSCGKSA-N	499.973	2.190	0	40	JEAB	
CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1	9492472	DRHMEGDCVCYRGK-SFHVURJKSA-N	487.578	2.270	0	40	JEAB	
O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9644140	UPIUUCMAZUQKGQ-UHFFFAOYSA-N	488.591	2.406	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	9667903	VGFHVJFCSVEKJA-OAQYLSRUSA-N	473.576	2.171	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C\c3ccccc3)CC1)n2Cc1ccccc1F	9714324	MJBMSBRRVNFTMY-YFHOEESVSA-N	474.540	2.446	0	40	JEAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(Cl)cc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9724726	KCBQIKCDXRJHOS-SWBPCFCJSA-N	493.292	2.455	0	40	JEAB	
COc1cccc([C@@]2(C)NC(=O)N([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1	9780609	RXJWFQNESPXGGA-UPCLLVRISA-N	452.511	2.326	0	40	JEAB	
CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)nn1	9787101	MFVXJLDBMMJJCV-UHFFFAOYSA-N	474.564	2.440	0	40	JEAB	
COc1ccc(Br)c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c1	9854819	WBGSYLAIIZDUEN-UHFFFAOYSA-N	475.386	2.470	0	40	JEAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O	10701809	JPYORIJSIPODHW-RUZDIDTESA-N	479.537	2.208	0	40	JEAB	
CN(CCCNC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1	11395999	MBCKKUTTYXGJFM-UHFFFAOYSA-N	484.626	2.060	0	40	JEAB	
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)Cc1ccccc1	12530269	JCGXWPKTVVTYIB-NRFANRHFSA-N	455.536	2.370	0	40	JEAB	biogenic,in-vitro
COCCn1c(SCC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)nnc1-c1cccc(C)c1	12645133	ZFDFSFZZYURNSN-UHFFFAOYSA-N	491.595	2.287	0	40	JEAB	
C[C@@H](Sc1nc2scc(-c3cccs3)c2c(=O)[nH]1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	13108055	UVPBTDXPAIPEFS-MRVPVSSYSA-N	475.577	2.056	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)n(C)c1=O	13118136	YLPNCKXWSLRDLT-LBPRGKRZSA-N	472.914	2.120	0	40	JEAB	
O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1cnc2ccccc2c1	13690441	YTXGPCQEKDBPEY-GOSISDBHSA-N	452.536	2.390	0	40	JEAB	
O=C(NCc1ccccc1)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	20109251	LPGMVFVEVWISHL-UHFFFAOYSA-N	478.549	2.343	0	40	JEAB	
CS(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl	20460857	HJFFLAPRKASKMQ-UHFFFAOYSA-N	451.932	2.398	0	40	JEAB	
COc1ccc(C)cc1NC(=O)CNC(=O)COC(=O)C1(c2ccccc2)CCN(C(C)=O)CC1	21277502	OQUCCZIDIIKKQG-UHFFFAOYSA-N	481.549	2.182	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	21873311	NNPXLQXEBUQDOZ-UHFFFAOYSA-N	459.549	2.107	0	40	JEAB	
C[C@@H]1C[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C(=O)O1	32736369	HHPLHILYXKSQCW-QRWLVFNGSA-N	462.499	2.197	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(c2ccccc2O)CC1	33002102	QZWLBFCVAZQCER-UHFFFAOYSA-N	457.474	2.428	0	40	JEAB	
Cc1c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cnn1[C@@H]1CCS(=O)(=O)C1	40140773	NEMLNKHUSJOAEO-OAHLLOKOSA-N	487.003	2.241	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O	44837081	VZWBPLURUUFPMO-UHFFFAOYSA-N	452.858	2.115	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1	58177937	FYPCHTWKARQQJN-MSOLQXFVSA-N	473.617	2.277	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)c1	67225662	YIMHZJFCFFHNJL-UHFFFAOYSA-N	451.512	2.244	0	40	JEAB	
CN(C)C(=O)CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2)[C@H]1CO	72321310	WNIBMOXPOVVRBK-WIYYLYMNSA-N	463.893	2.080	0	40	JEAB	biogenic,in-vitro
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224991866	NFJLTTMTJJUMIV-DLBZAZTESA-N	457.552	2.163	0	40	JEAB	
O=C(NCc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1	409159549	QZSVNXWBJYWWET-GOSISDBHSA-N	471.941	2.247	0	40	JEAB	
COc1ccc(COC(=O)[C@@H]2[C@@H]3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3[S@@](=O)C2(C)C)cc1	1569995735	OGZBFPRHAFNOAB-WMJYSGKJSA-N	469.559	2.191	0	40	JEAB	
CCc1cccc2c(C(=O)COC(=O)CNC(=O)CNS(=O)(=O)c3ccc(C)c(C)c3)c[nH]c12	3422265	QTMQWQBKFAZBRJ-UHFFFAOYSA-N	485.562	2.168	0	40	JEAB	
CCCCN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O	3544726	DTVNTKSHVMYWOJ-UHFFFAOYSA-N	457.560	2.035	0	40	JEAB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1=O	9254369	UJFOHASZAXASED-FQEVSTJZSA-N	468.963	2.174	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](NCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1	9287860	XUDCJMPXUNYWAN-HSZRJFAPSA-N	482.556	2.436	0	40	JEAB	
COc1ccc(OC)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c1	9383906	LTRVDMKDSYSCEH-UHFFFAOYSA-N	474.495	2.027	0	40	JEAB	
CCn1cc(C(=O)N[C@H](C(=O)NCc2ccccn2)C(C)C)c(=O)c2cc3c(cc21)OCO3	9410473	GENLJGUOXRCXFA-NRFANRHFSA-N	450.495	2.216	0	40	JEAB	
O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9783668	LYQOEJWDSFAJPQ-FNORWQNLSA-N	488.953	2.305	0	40	JEAB	
O=C(c1cc2ccccc2oc1=O)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1	9849390	NLQGSJGTHYCZSF-UHFFFAOYSA-N	471.452	2.418	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	11582437	OALRXEPHYVSNSI-UBXANZILSA-N	480.542	2.434	0	40	JEAB	
CCOC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1C	11906420	YFPIXYSIPVIEOG-UHFFFAOYSA-N	452.510	2.039	0	40	JEAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1	11906687	GLVOXMVHHCVIPG-UHFFFAOYSA-N	486.568	2.452	0	40	JEAB	
COc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCC1=O	12074696	UGAOOTOQVXLOAW-UHFFFAOYSA-N	460.508	2.396	0	40	JEAB	
C[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	12785683	JLWWOORLTNPQJE-HNNXBMFYSA-N	484.534	2.282	0	40	JEAB	
CCc1nn2c(=O)cc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)nc2s1	12816001	WLYUVXAIRGESNG-UHFFFAOYSA-N	469.596	2.482	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)O	15998969	QFZFWAIJDQHBNY-YYWHXJBOSA-N	495.642	2.152	0	40	JEAB	
O=C1CN(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2ccc(C(F)(F)F)cc2N1	16064864	AQFXEBQRMNVUIY-OAQYLSRUSA-N	458.396	2.384	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)CSc1nncn1CC(=O)Nc1ccccc1C(=O)OC	16194299	FHASYFJVORXYGC-UHFFFAOYSA-N	483.506	2.221	0	40	JEAB	
COc1ccc([C@H](CNC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)N(C)C)cc1	17121737	IWEIEWMCKBKYCJ-FQEVSTJZSA-N	482.553	2.292	0	40	JEAB	
O=C1c2ccccc2S(=O)(=O)N1CCSc1ccc(S(=O)(=O)N2CCCCC2)cn1	22217903	FWWATAPIJNXBBD-UHFFFAOYSA-N	467.594	2.193	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OC(F)F)cc3)cc2)CC1	22569124	HOWUMDKGGYVREK-UHFFFAOYSA-N	453.467	2.393	0	40	JEAB	
CCN(CC)[C@H](CNC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)c1cccc(OC)c1	22701004	NBLBBXCHWWWRLV-JOCHJYFZSA-N	471.602	2.055	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)N3CCOCC3)C2)cc1	26111253	OPAQKLSANIDTOZ-GOSISDBHSA-N	487.578	2.207	0	40	JEAB	
CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)c(=O)n2N)cc1	27642844	LMNRTZHXPYHWLO-UHFFFAOYSA-N	457.512	2.166	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cc2c(c(OC)c1)O[C@@H](C)C2	32842846	OUIXTBFNHVUIII-ZDUSSCGKSA-N	478.523	2.073	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21	32882529	FOVNTEROTBSKDJ-QZTJIDSGSA-N	468.622	2.122	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1	39985804	CNRDQDBLYPLRDE-UHFFFAOYSA-N	466.512	2.196	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cnc(-c3ccccc3)nc2)c(=O)[nH]c1=O	83912075	JYOAKFMHLQUSCW-UHFFFAOYSA-N	472.505	2.069	0	40	JEAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1	95948068	ZRJKVZWDTUYKGH-HZPDHXFCSA-N	479.537	2.393	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222553180	HCFBHBQLHJBJQB-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222866504	IYMLTZDUGCPVBG-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223226204	PVCCVWYEBKPUPH-FQEVSTJZSA-N	482.553	2.131	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224042294	KBBDAHSVNCQVHU-QGZVFWFLSA-N	487.578	2.173	0	40	JEAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(N2CCCC2=O)c1	224318063	PPBQCFHPQJOCOH-UHFFFAOYSA-N	457.552	2.407	0	40	JEAB	
CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224537307	TUQPMRGPZDOSKV-FQEVSTJZSA-N	471.579	2.411	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225584835	DOMLRQNGSRANRB-MRXNPFEDSA-N	493.557	2.262	0	40	JEAB	
CC(C)N1CCN(CC(=O)N2CCC[C@@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn23)CC1	257247305	IYJIPUQGTTWBKG-OAQYLSRUSA-N	467.618	2.091	0	40	JEAB	
COc1ccc([C@H]2CN(C(=O)c3ccccc3OCCN3CCOCC3)CCN2C(C)=O)cc1	257254281	KCLIZDWGSNZVAX-XMMPIXPASA-N	467.566	2.452	0	40	JEAB	
Nc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)ccc1C(=O)Nc1ccc(C2=NCCN2)cc1	1681992	KBFIYIGZMVLRNL-UHFFFAOYSA-N	467.533	2.473	0	40	JEAB	
CCn1c(SCc2nc3c4cnn(C)c4ncn3n2)nnc1-c1cc(C(F)(F)F)n(C)n1	2802544	QSNPETXBWYINSB-UHFFFAOYSA-N	463.453	2.334	0	40	JEAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3	3431777	YDCAZMZSLGJTQO-UHFFFAOYSA-N	453.568	2.380	0	40	JEAB	
NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O	8491941	QEZIACMIAPSRGW-YBFXNURJSA-N	451.504	2.172	0	40	JEAB	
CCN(C(=O)CN1C(=O)N[C@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O)[C@@H]1CCS(=O)(=O)C1	8966275	SUAQWEITONNLQL-PXDATVDWSA-N	483.590	2.134	0	40	JEAB	
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)N[C@H](C)C(=O)O	8994703	SPAIHKGGLOXHPM-TYCQWZJGSA-N	494.548	2.006	0	40	JEAB	biogenic
CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1	9050870	VARKKNYPINSMRH-QGZVFWFLSA-N	452.529	2.369	0	40	JEAB	
CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1	9481961	SZHMTXYQIADVTE-KRWDZBQOSA-N	453.524	2.458	0	40	JEAB	
Cc1nc2n(n1)-c1nnc(SCC(=O)NC[C@@H]3CCCO3)n1-c1sc3c(c1-2)CCCC3	9500135	GZLZXRDMWZEOBS-LBPRGKRZSA-N	457.585	2.464	0	40	JEAB	
CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9578540	LIKIRNKYNOWPIC-PXDATVDWSA-N	483.590	2.368	0	40	JEAB	
CN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	9662740	VFRUXWXFUHWEFJ-QGZVFWFLSA-N	486.575	2.401	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C3CC3)o2)cc1S(=O)(=O)N1CCOCC1	9741156	ISWDGRZDOHVLKG-CYBMUJFWSA-N	452.558	2.396	0	40	JEAB	
Cn1c(=O)c2c(ncn2C[C@@H](O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)n(C)c1=O	10000588	MQXWFYKOYHGBCX-IBGZPJMESA-N	456.506	2.025	0	40	JEAB	
COc1cc(CNC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)cc(OC)c1OC	10031048	UEDZJJMYTBREIG-NRFANRHFSA-N	494.566	2.103	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(OC)cc2OC)n2nnnc2N1	10231896	XWBWTQQATUTENV-IBGZPJMESA-N	451.439	2.024	0	40	JEAB	
CC(C)c1ccc(OCC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1	12163203	ACNPWQNGZGIYFN-UHFFFAOYSA-N	460.600	2.242	0	40	JEAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)c1N	12473874	KPANFNWENXWFEO-YLJYHZDGSA-N	495.561	2.213	0	40	JEAB	
COc1ccc([C@H](C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12703094	HKGUYLHRBRFINR-HSZRJFAPSA-N	496.568	2.261	0	40	JEAB	
COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)N2CCN(C(C)=O)CC2)c1	12813884	ILKHSIBMRHPQRW-UHFFFAOYSA-N	451.932	2.454	0	40	JEAB	
NC(=O)c1c(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)sc2c1CCC2	13130993	POQZUHKUCLERKL-INIZCTEOSA-N	481.530	2.452	0	40	JEAB	
O=C([C@@H]1Cc2ccccc2S1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	14072011	PEYBRUHNCHOPNS-NRFANRHFSA-N	460.577	2.398	0	40	JEAB	
Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O	14125694	VAWIASIDQHPOCX-UHFFFAOYSA-N	478.962	2.426	0	40	JEAB	
O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	14198077	GRKJFBVOVGYGEX-IQGLISFBSA-N	463.490	2.351	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)c3cc(=O)[nH]c4ccccc34)c2)cc1	14244134	UUQNZYDCNYMMBW-UHFFFAOYSA-N	490.541	2.400	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1	14519768	SVKOVMZWDLKEPY-NRFANRHFSA-N	457.600	2.324	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NS(=O)(=O)c2nnc(-c3ccccc3Cl)s2)cc1	19419327	RMQVBLRPYDXHNM-UHFFFAOYSA-N	472.957	2.484	0	40	JEAB	
COc1ccc(Cc2nn3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nnc3nc2O)cc1	22721114	BXGAAZKCLZYUSH-UHFFFAOYSA-N	480.506	2.326	0	40	JEAB	
C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(CC(=O)N2CCOCC2)CC1	22780900	URFJVOQQVJBIGA-QGZVFWFLSA-N	467.595	2.189	0	40	JEAB	
O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(CCOc2ccccc2)CC1	23642156	YVSMEBXGKALLQB-IBGZPJMESA-N	463.625	2.372	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@H]2COc3ccccc3C2)c1	32928092	WXMWLQFSYYYIPT-CQSZACIVSA-N	469.357	2.107	0	40	JEAB	
NC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1	32986147	XJIDRDFIDAOADL-QFIPXVFZSA-N	471.579	2.463	0	40	JEAB	
COC(=O)[C@@]1(O)[C@@H](OC(C)=O)CC[C@@H]2[C@@]3(C[C@H](c4ccoc4)OC3=O)C(C)=CC[C@@]21C(=O)OC	35454712	NOSUBWMAOPEEBW-WYUAZEKHSA-N	476.478	2.009	0	40	JEAB	biogenic,in-vitro
CCN(Cc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	36386987	UIBSVAMSAQEGLN-UHFFFAOYSA-N	479.624	2.264	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(S(C)(=O)=O)cc1	44857181	LBBFVHDEFMSZEP-KPZWWZAWSA-N	472.972	2.148	0	40	JEAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N2CCCCC2)CC1	67336973	SWECXDHNOOTEEQ-UHFFFAOYSA-N	475.615	2.439	0	40	JEAB	
COC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12	100909649	NGORBYCFSHFAQJ-NVXWUHKLSA-N	458.268	2.365	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223406276	DQKROYPJRKIMFE-NRFANRHFSA-N	461.584	2.178	0	40	JEAB	
CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)NCCc1nc3ccccc3[nH]1)C2	257321896	WDSXKACBWGEBOL-SACAOSOOSA-N	474.609	2.105	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)cc1	408578774	MDGMQSLCJRYMCF-IBGZPJMESA-N	491.548	2.469	0	40	JEAB	
Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1	408657233	OLZRVNHSGITWLN-FQEVSTJZSA-N	495.532	2.483	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1	408665212	QXVDAQKHAFQBAJ-YEFMBSRYSA-N	485.496	2.745	0	40	JEAB	
COCCOCC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCCOCC(=O)O	2060993531	AEMFBBFKQQEHBW-UHFFFAOYSA-N	468.405	2.458	0	40	JEAB	
O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	921136	DRVAHYKFKHELQX-UHFFFAOYSA-N	452.554	2.459	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4)nn23)cc1	9116741	MLKUCQXEBUFMFK-UHFFFAOYSA-N	498.590	2.385	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccccc5F)C(=O)[C@H]24)O3)cc1OC	9340917	FVGOOLQGBJRUBV-XBZNOJLSSA-N	452.482	2.488	0	40	JEAB	
CC[C@H](C)N(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)[C@H]1CCS(=O)(=O)C1	9351193	SJVBCZVANVIZCH-ROUUACIJSA-N	496.651	2.372	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCNS(=O)(=O)c2ccccc2F)CC1	9503166	KBFMTCQVSMNYRI-UHFFFAOYSA-N	477.514	2.100	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1S(=O)(=O)N(C)Cc1ccccc1	9562743	REQUSGOOOCHWBC-UHFFFAOYSA-N	491.566	2.297	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1	9579438	YVQAOIOGFJLVIS-OAHLLOKOSA-N	463.610	2.340	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	12635708	DEMOEFKEPNYAHE-UGCAPWQASA-N	468.506	2.484	0	40	JEAB	
C[C@H]1CN(C(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)C[C@@H](C)O1	12649946	KDOXRQNAQLZKSA-BGYRXZFFSA-N	487.560	2.092	0	40	JEAB	
Cc1cccc(NC(=O)CSCC(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1	12690575	OQAURVVMWWXVRA-HXUWFJFHSA-N	490.603	2.430	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CCn2c(=O)n(C)c3ccccc32)c(=O)[nH]c1=O	12800960	DVDCSNJZCMEITI-UHFFFAOYSA-N	490.564	2.196	0	40	JEAB	
CN(Cc1ccc(Cl)cc1Cl)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	12818086	PBDRIRHVLIOCJJ-UHFFFAOYSA-N	487.409	2.490	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)c2c1ccc(OC)c2OC	12890288	UZXXJBLDVJGIQA-BTYIYWSLSA-N	454.435	2.289	0	40	JEAB	biogenic
O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	13120867	OFEZFBHSLLZGRY-QFIPXVFZSA-N	485.606	2.269	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1	13151108	WPBCHPRIOAYXKQ-IBGZPJMESA-N	482.990	2.494	0	40	JEAB	
COCCNC(=O)[C@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13509065	GXCNILJARHLJPV-HXOBKFHXSA-N	469.517	2.082	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3cccc(OC)c3)CC2)cc1	13593095	RGJXXBYUYFTEFD-UHFFFAOYSA-N	475.567	2.250	0	40	JEAB	
CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)c1	13728530	FDAXKNMRCOMRJK-UHFFFAOYSA-N	465.553	2.457	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1	16859770	VTJLUGLTGHIWKX-OUFALPRKSA-N	459.568	2.470	0	40	JEAB	
CCOC(=O)c1sc2nc([C@@H](C)Sc3nnnn3C[C@@H]3CCCO3)[nH]c(=O)c2c1C	21739463	GBHTWAGSUHDULS-MNOVXSKESA-N	450.546	2.489	0	40	JEAB	
COCCNC(=O)CSc1nnc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)s1	23141913	XMBTYDJSQZHSSR-UHFFFAOYSA-N	455.993	2.009	0	40	JEAB	
COCCNS(=O)(=O)c1cc(C(=O)NCc2ccccc2CN2CCCC2)ccc1OC	24652201	VIMAKKZYNHRCOC-UHFFFAOYSA-N	461.584	2.146	0	40	JEAB	
C[C@]1(NC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)CCS(=O)(=O)C1	32970999	PYTRSYGMOUBCCP-DEOSSOPVSA-N	453.564	2.265	0	40	JEAB	
O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	33028239	ZIWSJCVYNXDVIF-AZUAARDMSA-N	453.520	2.000	0	40	JEAB	
CN(C)Cc1ccccc1CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	40058581	VWHFAKXUGYYDHA-UHFFFAOYSA-N	451.614	2.401	0	40	JEAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1C[C@H]1c1cnn(C)c1	48374832	PGGMNJMKBPNAQR-RBUKOAKNSA-N	461.588	2.029	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl	57415007	WHFTUKUXJQTMDQ-LJQANCHMSA-N	458.902	2.172	0	40	JEAB	
COCCn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O	57615811	HDPROGYJROGQGH-UHFFFAOYSA-N	462.510	2.401	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1	67286693	IUFBYQVZUNQGOH-OAQYLSRUSA-N	475.542	2.104	0	40	JEAB	
O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21)Nc1ccc2c(c1)OCCO2	101169701	VDYQLVDKAIFZDT-QZTJIDSGSA-N	459.821	2.182	0	40	JEAB	
CCOC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	101452047	XMLXGBKNGMFWHC-NBCVKUGOSA-N	475.545	2.288	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H](C)OC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)cc1S(=O)(=O)N1CCOCC1	102910580	FFPKYNIQGBUTKD-SQNIBIBYSA-N	492.594	2.282	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222970176	VKVMBNFFTLTUJE-MRXNPFEDSA-N	482.553	2.131	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223005814	RHUIHEPMAHXQHB-IBGZPJMESA-N	457.552	2.083	0	40	JEAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224687748	FGXVDHPODPXNIR-MRXNPFEDSA-N	487.553	2.446	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225690577	IAYBJAUWZXOKJN-GOSISDBHSA-N	489.594	2.166	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(Cl)cc2)c1	225949225	OOTKNWXIQMWATR-QGZVFWFLSA-N	459.977	2.176	0	40	JEAB	
O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(CC2CC2)CC3=O)CC1	253395837	CPEQFOSAYOJHKQ-XTENPYMWSA-N	494.636	2.003	0	40	JEAB	
CO[C@H]1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@@]12CCCO2	257234438	GTNOPGANLWJCAT-UNMCSNQZSA-N	451.589	2.070	0	40	JEAB	
Cc1c(CN2CCC3(C/C=C/COc4ccccc4C(=O)NCCNC3=O)CC2)cnn1C	257277945	OACRTYSVBIOJCO-AATRIKPKSA-N	451.571	2.196	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)ccc2OC)c(Cl)c1	408636490	RCIHHACUZUIQIT-UHFFFAOYSA-N	458.920	2.299	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1	408659770	NBALQLADXKSJOD-CCTJXGJQSA-N	468.506	2.177	0	40	JEAB	
COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)CC2)c(OC)c1	519065648	YGVGIKLFDJEXSN-UHFFFAOYSA-N	456.524	2.036	0	40	JEAB	
COc1cc([C@H](CC(=O)NCCn2cnc3ccccc3c2=O)c2oc(C)cc(=O)c2O)ccc1O	524729333	ORAVFGHHNZXDRS-SFHVURJKSA-N	491.500	2.416	0	40	JEAB	biogenic
Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1	2618514	LRHZCQDKVODEHX-UHFFFAOYSA-N	498.561	2.306	0	40	JEAB	
CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)ccc12	2712354	NFBXJAYFPJYHPU-HNNXBMFYSA-N	452.463	2.377	0	40	JEAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)ccc1Cl	8801789	MZEQXVHBSVQKGA-QFIPXVFZSA-N	490.969	2.312	0	40	JEAB	
COc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1	9184002	SCTPXDNILHHZCJ-DLBZAZTESA-N	475.567	2.248	0	40	JEAB	
COCCN(C(=O)c1cc2c(C)nn(CC(C)C)c2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9222511	NHWIBDSUGFSRPN-UHFFFAOYSA-N	476.603	2.444	0	40	JEAB	
O=C1CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2N1	9284295	NHGSQLVWRQKFIY-UHFFFAOYSA-N	471.535	2.393	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1	9789095	JNZTVLSJACOOFQ-UHFFFAOYSA-N	470.595	2.457	0	40	JEAB	
CCn1c(=O)n(CC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2ccccc21	10763213	NQTXMDZIGQCBDU-UHFFFAOYSA-N	450.495	2.429	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)CC1	12668077	JLMLNYVATNGBFK-KDURUIRLSA-N	489.569	2.312	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O	12799178	UDLFQTIUQPAJLB-RUZDIDTESA-N	482.606	2.047	0	40	JEAB	
COc1ccc(CCNC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1OC	12994181	PSCNCTGQGMXIKE-UHFFFAOYSA-N	451.520	2.102	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2CCN(c3ccccc3)CC2)c1	13032087	VLVLLNZSXYYKPC-UHFFFAOYSA-N	460.600	2.486	0	40	JEAB	
CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1	13117701	ZEEFXQSKVYAGIU-WSNOQYBDSA-N	497.617	2.491	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1OC	13856690	XCCHDTXHMXJXEC-HNNXBMFYSA-N	460.870	2.277	0	40	JEAB	
Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)N(CCc2ccccc2)Cc2ccccc2)c1=O	14196747	MBFJYCFBTLDTFT-UHFFFAOYSA-N	475.593	2.391	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)c(C)c5)CC4)ncnc32)cc1	15884189	PHKFFZHKXYSMQK-UHFFFAOYSA-N	479.566	2.347	0	40	JEAB	
CCN1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1	19527970	FLKPPILIMFMPDF-XMMPIXPASA-N	489.580	2.307	0	40	JEAB	
Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)c1C	19929027	PZMBTFYAWNRWQR-FQEVSTJZSA-N	464.566	2.357	0	40	JEAB	
CN1C(=O)N(C)C(=O)C(Cc2ccc(Cl)cc2)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O	20112718	HDYYRAUQQZSBHN-ZWKOTPCHSA-N	482.968	2.200	0	40	JEAB	biogenic
CCn1cc(C(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3c(cc21)OCO3	20591949	ZZRAMSONWAAMNR-SFHVURJKSA-N	490.560	2.213	0	40	JEAB	
O=C(OCc1cc(Cl)c2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1	21906222	BUTKDCMANGMXPT-UHFFFAOYSA-N	453.900	2.489	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	22069612	BKPUOEWBPXZFPP-HSZRJFAPSA-N	486.594	2.362	0	40	JEAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N1CCN(c2ccccc2F)CC1	22250259	NZFUUOAWCIXXLE-UHFFFAOYSA-N	497.976	2.228	0	40	JEAB	
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cc2[nH]c(=O)[nH]c2cc1Br	22798622	DCTPHWHMZSKYEF-UHFFFAOYSA-N	488.342	2.104	0	40	JEAB	
Cc1c(NC(=O)[C@@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)c(=O)n(-c2ccccc2)n1C	29459395	IRIVFISNRQAIEK-RBUKOAKNSA-N	454.527	2.405	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)cc1S(=O)(=O)N1CCCCC1	31604894	GWZCDQZNESAVPI-KRWDZBQOSA-N	472.567	2.252	0	40	JEAB	
O=C(NC1CCN(C(=O)c2ccccc2)CC1)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	36396588	JVRXVHJRJSOXOL-NHCUHLMSSA-N	455.555	2.389	0	40	JEAB	
CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCc2cc(OC)ccc2OC)cc1	36593443	FWJBQGCOYWSUKL-IFMALSPDSA-N	467.609	2.038	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(CCCOCC(F)(F)F)CC1)C2=O	48260352	GOKYHQOPYYERAE-IERDGZPVSA-N	476.540	2.236	0	40	JEAB	
COc1ccc(N2C(=O)CN(Cc3ccc(OC)c(OC)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	55408672	CULZNDJACYFAIA-ZWKOTPCHSA-N	480.970	2.380	0	40	JEAB	
Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1	56952699	JRYZJGSAYJJFAC-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	62734757	REIZMXZFJJGTDP-QGZVFWFLSA-N	492.967	2.382	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1	71328417	SYVMJQOAKNSGCJ-UHFFFAOYSA-N	476.449	2.389	0	40	JEAB	
C[C@@H](NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)c1ccccc1	71772476	NSAYWKDBECYSMH-QGZVFWFLSA-N	454.552	2.449	0	40	JEAB	
COC(=O)CNC(=O)Cc1ccc(NC(=O)C(=O)N[C@H](c2ccccc2)c2ccc(OC)cc2)cc1	83938067	ORTBNKCPHBEPIM-RUZDIDTESA-N	489.528	2.371	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCCC3)cc2)C[C@@H](C)O1	106174955	CIDXFEZVBRRXRR-JXALWOEJSA-N	499.633	2.448	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccs3)cc2)nn1	3094460	RPFAFNKOEWRSJS-UHFFFAOYSA-N	463.566	2.403	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCCN1C(=O)c2ccccc2C1=O	3408965	WFFKDEMJSCTDNP-UZYOAWRESA-N	477.926	2.057	0	40	JEAB	
CC[C@@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	6550658	YSKZYFJXAVUQMY-UNMCSNQZSA-N	495.642	2.209	0	40	JEAB	
CCCCN1C(=O)C(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C1=O	9094603	WGGIAYOWELMXEN-UHFFFAOYSA-N	456.421	2.071	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c(=O)c2c1ncn2Cc1ccco1	9156786	CLYCBVZNBJKWSW-UHFFFAOYSA-N	492.536	2.248	0	40	JEAB	
COCCN(C(=O)CSc1cc(C)c2ccccc2n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9493568	JNUQHOBWMSHXPI-UHFFFAOYSA-N	471.583	2.403	0	40	JEAB	
COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCCC1	9507474	IVIQRQMEVYPRIN-UHFFFAOYSA-N	495.623	2.485	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1C	10078153	OEVMISIJWHTREL-INIZCTEOSA-N	481.596	2.081	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1	13163480	ABBHTKGVEVIROL-UHFFFAOYSA-N	491.635	2.316	0	40	JEAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)o2)CC1	14849929	OCDSUXUGTNJPRG-UHFFFAOYSA-N	461.565	2.471	0	40	JEAB	
COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)cc(C(=O)OC)c1	15589559	UIXKLRWWVAOPCA-UHFFFAOYSA-N	464.496	2.207	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)N(C)C)c1	20244729	ZGUMSMKHCQQWPX-UHFFFAOYSA-N	471.583	2.353	0	40	JEAB	
O=C1NNC(=O)[C@@H]2C[C@@H]([n+]3nc(/C=C/c4ccccc4)nn3-c3cc4cccsc-4n3)CC[C@@H]12	71617261	SUNKKZVSTWMONL-OPSLEFSISA-O	472.554	2.405	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4C[C@@H](C)C[C@@H](C)C4)nc(=O)c32)c1	139073627	IQCREORWFRODAQ-VNHYZAJKSA-N	455.515	2.334	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222506126	ZXEFHNRVCRGHFN-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	222817483	CNIRFGXHDAWXKF-MRXNPFEDSA-N	482.002	2.274	0	40	JEAB	
CS(=O)(=O)Nc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	224376385	FVBFGDJDDKDLFQ-UHFFFAOYSA-N	481.596	2.042	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N1CCN(c2ccccc2F)CC1	225216577	JQGHUUMPMZQQDK-UHFFFAOYSA-N	491.585	2.137	0	40	JEAB	
C[C@@H](C(=O)NCc1ccccc1CN1CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	225418447	OPSMAULQTNLKGJ-INIZCTEOSA-N	467.538	2.268	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225431118	FHYPAQAKFCAVHX-MRXNPFEDSA-N	493.557	2.264	0	40	JEAB	
O=C(NCCCN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	408593858	OQGVJGKUKRQPEH-OAHLLOKOSA-N	464.415	2.233	0	40	JEAB	
Cn1nccc1CCC(=O)N1CCO[C@@](COc2ccccc2)(CC(=O)N2CCCCC2)C1	585282884	BJNDDLXORPUXKU-VWLOTQADSA-N	454.571	2.432	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	631342	RYEYWXSOGYRWCV-WLJFKGHSSA-N	480.542	2.434	0	40	JEAB	
COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)o2)c1	929518	ZRQMAGLQDBOTFY-UHFFFAOYSA-N	458.496	2.424	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1	3339332	MEDXBUXPNXISSR-UHFFFAOYSA-N	468.601	2.018	0	40	JEAB	
O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)NC(=O)NCc1ccccc1	8877087	PPMYXOALFTUQTD-UHFFFAOYSA-N	478.482	2.247	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)cc1	9191171	OCJMNVMJABSPJB-UZLBHIALSA-N	473.551	2.144	0	40	JEAB	
C[C@H]1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C[C@H](C)O1	9335235	YXFPXTUHHPZEPD-IRXDYDNUSA-N	458.536	2.231	0	40	JEAB	
CN(Cc1ccccc1)C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9373189	GIKHLSCFANROAX-UHFFFAOYSA-N	490.651	2.373	0	40	JEAB	
CN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	9410775	PQVIRWRUSYMIAO-AAEUAGOBSA-N	466.810	2.266	0	40	JEAB	
C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)N1CCCCC1	9511949	WJJDSMQZYYGFNO-CQSZACIVSA-N	472.523	2.215	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)ccc21	9666151	IHCICYJPCBWRAP-XMMPIXPASA-N	467.547	2.365	0	40	JEAB	
CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	9764232	NQTXAPVEGKVCFU-JOCHJYFZSA-N	491.997	2.259	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccccc1OC	10157531	TVQYKQYDZLMQHY-NHCUHLMSSA-N	454.502	2.363	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)N3CCc4ccccc43)nc(C3CCCC3)nc2n(C)c1=O	12140398	BPKRMRZZMFBOAM-UHFFFAOYSA-N	451.552	2.366	0	40	JEAB	
C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC2(CC1)NC(=O)NC2=O	12568249	HAIMJHLANAKRDP-ZDUSSCGKSA-N	497.602	2.474	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)NC12CC3CC(CC(C3)C1)C2	12902688	PJOIWRVDVVKISE-UHFFFAOYSA-N	453.555	2.356	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cn3c(C)cc(C)nc3=S)CC2)cc1	12914783	URWANXZQKOFQEY-UHFFFAOYSA-N	450.586	2.370	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C[C@@H](C(N)=O)Oc3ccccc32)c1	14095861	LKSKYTUFNWPKJA-QFIPXVFZSA-N	480.546	2.203	0	40	JEAB	
CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N(C34CC5CC(CC(C5)C3)C4)C2=O)cc1	14140941	XJWPUUQRNCOWPB-UHFFFAOYSA-N	452.511	2.087	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)NC3CCCCC3)c2)C[C@@H](C)O1	14253785	NZNPPNKOEQSUJR-IXDOHACOSA-N	452.573	2.479	0	40	JEAB	
COc1ccc(NC(=S)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4cccs4)N3C2)cc1	15708029	QCNNMTMHOUZJIA-QKLQHJQFSA-N	487.651	2.081	0	40	JEAB	biogenic,in-vitro
Cc1ccsc1/C=c1\s/c(=C(\C#N)C(=O)N2CCOCC2)n(-c2c(C)cccc2C)c1=O	15910332	YZFKDEXUJMIFLX-RWSAOWHVSA-N	465.600	2.248	0	40	JEAB	
CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1OCC	21580224	NULIJRWKKXXNTI-UHFFFAOYSA-N	463.556	2.397	0	40	JEAB	
CCN(C(=O)/C=C/c1cc(OC)c2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21891864	GJHMKUXPVKCPHH-MDZDMXLPSA-N	478.505	2.013	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1	23845817	AEVHJHHYZYNHGC-OAQYLSRUSA-N	474.311	2.319	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)COc1cccc2c1OC(C)(C)C2	35354918	VUNOEYYEUMFOHF-UHFFFAOYSA-N	489.594	2.362	0	40	JEAB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12	39556285	UEFVSEVKJHETOQ-GRSHGNNSSA-N	466.519	2.124	0	40	JEAB	
Cc1cc(C)c2cc(CN(Cc3nnnn3C[C@@H]3CCCO3)C[C@@H]3CCCO3)c(=O)[nH]c2c1	57607720	YGKFXZLZGALUDQ-PMACEKPBSA-N	452.559	2.492	0	40	JEAB	
COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc(N3CCCS3(=O)=O)cc1)C=C2	95479196	RZTMMZACTQEQCQ-UHFFFAOYSA-N	471.535	2.238	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(S(N)(=O)=O)ccc21	100877433	UOQWLNKIBFPQJC-UZYVYHOESA-N	498.380	2.417	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@H]32)cc1OC	101169736	COCYBWVCJDIOMQ-ZWKOTPCHSA-N	461.837	2.428	0	40	JEAB	
CCc1ccc(OCCNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	225165211	QUPFZGUHMUCAMK-UHFFFAOYSA-N	476.595	2.406	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2O1	226076975	QERSFUKFXQSODE-DYESRHJHSA-N	458.536	2.363	0	40	JEAB	
NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1	409392190	PZHCNCGANMBCAI-UHFFFAOYSA-N	451.932	2.244	0	40	JEAB	
COc1cc2cc(C(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)n(C)c2cc1OC	524732182	CWWQVOXRAXRVGC-AEFFLSMTSA-N	450.539	2.206	0	40	JEAB	biogenic
CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	1365335	FWQJWZMDXFDUNQ-INIZCTEOSA-N	456.528	2.100	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1	3328851	UPZRIIZOZOLIRY-UHFFFAOYSA-N	494.551	2.100	0	40	JEAB	
Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1	3378969	GQOQLEZOSRDUPJ-LQYUOIDQSA-N	486.377	2.406	0	40	JEAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	3406824	YYJQDTSTBJJHGN-MOPGFXCFSA-N	450.944	2.394	0	40	JEAB	
O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3538314	SGFBEQSUVXJURZ-UHFFFAOYSA-N	455.536	2.405	0	40	JEAB	
COc1ccc(S(=O)(=O)[C@@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)c2cccnc2)cc1	9006553	ANAPXONIPRHSLS-NRFANRHFSA-N	479.514	2.018	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2)C[C@H](C)O1	9127874	ZPCQXNZUAHHULH-OALUTQOASA-N	471.579	2.083	0	40	JEAB	
COCCCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccc(NC(C)=O)cc1	9493794	FFCCSDQMKURJTC-UHFFFAOYSA-N	477.539	2.098	0	40	JEAB	
COc1cccc(-n2nnc3c(SCC(=O)NCc4ccc5c(c4)OCO5)ncnc32)c1	11758645	GGRDPUPXYDXNER-UHFFFAOYSA-N	450.480	2.356	0	40	JEAB	
O=C(CSc1nnc(NC[C@H]2CCCO2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12804737	YBCDHYPWFYFIGR-OAHLLOKOSA-N	484.625	2.125	0	40	JEAB	
C[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C	12890206	IKPLKVAJHQNTSE-ZOQXVFJJSA-N	467.591	2.260	0	40	JEAB	biogenic
Cc1nnnn1/C(=C\c1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	13018159	PFZDDIKBHUCXOB-SSZFMOIBSA-N	478.987	2.228	0	40	JEAB	
O=C(CN1CCN(c2ncccn2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O	13032098	XHAASTKFVVLKNU-JXAWBTAJSA-N	486.985	2.105	0	40	JEAB	
CC[C@H](c1nnc(SCC(=O)NCCN2C(=O)CSC2=O)n1Cc1ccccc1)N(C)C	13102237	OZKQWINFVNNHQP-MRXNPFEDSA-N	476.628	2.243	0	40	JEAB	
COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1	13132389	MRMGVJVYQGAIEB-INIZCTEOSA-N	478.523	2.291	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C(C)=O)cc1	13692112	YGMCNZAJPOHBJJ-UHFFFAOYSA-N	466.537	2.401	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1C	14237128	AKCJDUYAQQMFEP-UHFFFAOYSA-N	450.561	2.171	0	40	JEAB	
Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	15956668	HUNPJPIHFBDLNE-XVIHEJCXSA-N	480.952	2.143	0	40	JEAB	biogenic
COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCOCC2)cc1	19556030	GXYNZEIZCCKGPZ-JOCHJYFZSA-N	462.510	2.002	0	40	JEAB	
CCN1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	19856581	RPAFIRJFRAEPNX-UHFFFAOYSA-N	461.584	2.372	0	40	JEAB	
COc1ccc(CC[C@]2(C)NC(=O)N(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1	21933204	NMWHEBPSAQJKDV-SANMLTNESA-N	480.565	2.442	0	40	JEAB	
COc1cc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc(OC)c1	22909195	HJSYUSLJQBLLHP-UHFFFAOYSA-N	488.610	2.202	0	40	JEAB	
O=C(NCC(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1)c1ccc(N2CCCC2=O)cc1	23642572	KCGQBFKRUDKGOF-UHFFFAOYSA-N	484.984	2.420	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCN(Cc2cccs2)CC1	23873121	YVCBTAPYZYASRH-UHFFFAOYSA-N	491.635	2.264	0	40	JEAB	
COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F)C(=O)OC	31810468	WZNRUXDZHKTIQN-YOEHRIQHSA-N	483.294	2.073	0	40	JEAB	
COc1ccc(C)cc1NC(=O)CNC(=O)CCCCCNC1=NS(=O)(=O)c2ccccc21	32754008	BMCCYGXVVVXMDZ-UHFFFAOYSA-N	472.567	2.357	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CSc3nnnn3-c3cccc(C)c3C)CC2)cc1	34675278	UDPVRSDXQILDDP-UHFFFAOYSA-N	479.610	2.463	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc1	35445345	XUCHLICBCMLVFT-UHFFFAOYSA-N	459.499	2.102	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(OC)c(OC)c5)C(=O)[C@H]43)n2)c(OC)c1	38487668	GTBHAJLXWRNQRQ-UXHICEINSA-N	494.464	2.264	0	40	JEAB	
CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3cccs3)N3CCN(C)CC3)cc2C[C@@H]1C	40034471	AXZMGTOWKZGAHK-KKSFZXQISA-N	462.641	2.313	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(N4CCNC4=O)c3)cc2)C[C@H](C)O1	40114581	GWHJVZXJZLADIV-HOTGVXAUSA-N	458.540	2.266	0	40	JEAB	
CCOC(=O)c1c(C)oc2nc(COC(=O)c3sccc3NS(C)(=O)=O)nc(N)c12	40138925	FQJXNKBMJQEFRE-UHFFFAOYSA-N	454.486	2.080	0	40	JEAB	
COc1cc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(C)c4)c3=O)n2)cc(OC)c1OC	44166538	YJAPDBBCYMENNJ-UHFFFAOYSA-N	489.492	2.469	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC	101169858	OBGZTMKLXYHPSV-MSOLQXFVSA-N	461.837	2.428	0	40	JEAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)c1	138643214	PDQVHRLYUXWRKA-HNNXBMFYSA-N	455.467	2.197	0	40	JEAB	
C[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224746080	JKISOEDTXVPZTB-MRXNPFEDSA-N	467.538	2.268	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1	225924357	PHICJFXEHLUOPQ-UHFFFAOYSA-N	493.651	2.107	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CCN3CCCC3=O)CC[C@@H]2Oc2cccc(Cl)c2)CC1	257283702	OZLHMIPGKWXCCC-UGKGYDQZSA-N	491.032	2.113	0	40	JEAB	
COc1ccc(CN(C)C[C@]2(O)CCN(Cc3ccc(OCCN4CCOCC4)c(OC)c3)C2)cc1	585271554	GDTQINWULXJGOF-MUUNZHRXSA-N	499.652	2.484	0	40	JEAB	
CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N1CCC(CCO)CC1)C2	643575836	PGNAHXLHGBNSJJ-UHFFFAOYSA-N	461.603	2.187	0	40	JEAB	
Cc1nc(C(=O)N2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)co1	2037818639	ASHJCPLZUVEEFV-XMMPIXPASA-N	452.511	2.090	0	40	JEAB	
COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)c1	932164	DRWOMNNBYBWZQG-UHFFFAOYSA-N	456.528	2.247	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1	2645925	WIXHPYCZFTUPFG-HSZRJFAPSA-N	463.559	2.260	0	40	JEAB	
CCOC(=O)C1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)S[C@H]2CCC[C@@H]12	2695029	GJVOABMELGVCKW-QAPCUYQASA-N	496.607	2.136	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)c(=O)n(C)c1=O	3373066	LWHWUFLYKWABEO-UHFFFAOYSA-N	481.578	2.242	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6074667	SOAQZAIRUYEKSQ-GOSISDBHSA-N	499.549	2.491	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCN2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1cccs1	8719175	QAKBMKMWEALDQO-LJQANCHMSA-N	483.502	2.149	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC(=O)N(C)C3CCCCC3)C2)cc1	9054029	WVEVERZJVLZFQT-KRWDZBQOSA-N	451.589	2.003	0	40	JEAB	
O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	9085326	NTGBEXFYRDPSHX-UHFFFAOYSA-N	478.910	2.485	0	40	JEAB	
CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21	9464769	NTLOSEXVMADWMR-LJQANCHMSA-N	460.581	2.396	0	40	JEAB	
O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	9466801	OYWWTNVOYKTTLA-INIZCTEOSA-N	480.502	2.227	0	40	JEAB	
Cc1noc(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9544791	LIFSSRPTVJXXQL-UHFFFAOYSA-N	457.508	2.135	0	40	JEAB	
Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4nnc(C)s4)nn23)cc1	9578513	XFHLXEOMFUCVSH-UHFFFAOYSA-N	468.568	2.296	0	40	JEAB	
Cn1c(=O)c(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c(N)n(Cc2ccccc2)c1=O	9666135	VUSDDCUVEYADNT-UHFFFAOYSA-N	499.556	2.281	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)c(OC)c1	12409214	NZMVJPDICTZXJY-QGZVFWFLSA-N	475.505	2.414	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2cccnc12	12810438	OLWYHBUMFQHJBX-UHFFFAOYSA-N	489.575	2.010	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1	12867432	QEIOZXGKKYGHPI-UHFFFAOYSA-N	462.432	2.463	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	12880237	NLLJHOWYCCTZAJ-LJQANCHMSA-N	484.578	2.264	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)CCCN1C(=O)c2ccccc2C1=O	12888788	FNRXVDIFIROTOI-MRXNPFEDSA-N	462.506	2.285	0	40	JEAB	
O=C(Cn1nnc(COc2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	13121183	ZIMABLIVKSEICP-UHFFFAOYSA-N	470.555	2.456	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccc4c(c3)OCO4)o1)C2=O	14109246	HPXFSCFRCVPJJZ-UHFFFAOYSA-N	459.484	2.089	0	40	JEAB	
COC(=O)c1cc(CNC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)ccc1OC	14248197	PYUSIGGQYOJXAU-UHFFFAOYSA-N	474.457	2.485	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)c(=O)[nH]c1=O	14669776	YTGPFNMOJJVCDH-LJQANCHMSA-N	469.586	2.265	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCN(c2ccc(F)cc2)CC1	15553979	NFKZDLCADVBIME-UHFFFAOYSA-N	487.022	2.196	0	40	JEAB	
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(F)cc3F)CN21)NCc1ccccc1	15707811	NYRXTMHLJZUHAJ-UEXGIBASSA-N	471.508	2.124	0	40	JEAB	biogenic,in-vitro
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1	15722033	YRXZCHGQEFKWAX-PMACEKPBSA-N	472.494	2.142	0	40	JEAB	
COc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(OC)c2)cc1	16945145	PTNDFPYEZHLCRT-UHFFFAOYSA-N	479.518	2.227	0	40	JEAB	
COc1cc(OC)c(C2=CCN(C(=O)C3CCN(c4ccc5nnnn5n4)CC3)CC2)c(OC)c1	22968994	DHZHSABXRNPBRP-UHFFFAOYSA-N	479.541	2.077	0	40	JEAB	
O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1	23508262	DFPHVMPPVSIAGY-WOJGMQOQSA-N	476.624	2.379	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2cc(C)ccc2C)CC1	24471865	CQZIHFSDCCAICN-GOSISDBHSA-N	471.645	2.441	0	40	JEAB	
COc1cc2nc(CN3CCOCC3)n(CC(=O)N[C@H]3CCCc4ccccc43)c(=O)c2cc1OC	24573541	FDQUFSYWJWNAQV-NRFANRHFSA-N	492.576	2.440	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(CN2CCOCC2)cc1	24643500	XKASHUZJAOCSFP-UHFFFAOYSA-N	451.976	2.157	0	40	JEAB	
CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1	24685208	UCQWVTPBJOLZEG-UHFFFAOYSA-N	474.583	2.239	0	40	JEAB	
CCn1c(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	24992336	JPXJRKZTNVLDFR-HSZRJFAPSA-N	483.550	2.036	0	40	JEAB	
COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	25323318	LVEVNLBNOGMUQE-UHFFFAOYSA-N	461.902	2.161	0	40	JEAB	
O=C(CCCn1cncn1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	40143514	OJWPNQVRNSEBLS-UHFFFAOYSA-N	465.885	2.264	0	40	JEAB	
O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1	58314614	XTMSOZZCEOSFQB-UHFFFAOYSA-N	462.485	2.389	0	40	JEAB	
COc1ccccc1CNC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21	67673623	MFRAIORPWALRTH-UHFFFAOYSA-N	479.514	2.327	0	40	JEAB	
O=C(NC1CC1)C(=O)N1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)CC1	68705460	QOUYUYHTMCVAHT-UHFFFAOYSA-N	469.851	2.108	0	40	JEAB	
CS(=O)(=O)N1CCN(c2c(S(=O)(=O)c3cccc(F)c3)cnc3cc(F)ccc23)CC1	71775309	MJMDEVUTHZAXPY-UHFFFAOYSA-N	467.519	2.427	0	40	JEAB	
COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(Br)cc1OCC(=O)O	108149906	PWSDGPXWLJSLJW-LFYBBSHMSA-N	479.239	2.176	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	169702468	YWCKXCYCFNVUGT-FHAXFVPMSA-N	486.571	2.393	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]43)[C@H]12	170612497	AMHLPLJMBFYLMX-CJNWYULNSA-N	486.571	2.391	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)c1ccc2c(c1)OCO2	216285605	SSOWZNMSMYHCQP-AWEZNQCLSA-N	450.513	2.466	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223653934	CEAKNOMJIOUIPX-GOSISDBHSA-N	491.610	2.332	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)s1	224546816	WTBLOLDCKSRKDN-UHFFFAOYSA-N	462.550	2.127	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl	408591508	JHIIWAPQRWGFJT-HNNXBMFYSA-N	467.975	2.373	0	40	JEAB	
C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)c1nc2ccccc2s1	524732761	ZTEBHYPEVFKRPZ-IGMHASDESA-N	450.520	2.252	0	40	JEAB	
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)cc1	3007293	LIPXPNLOABLCTJ-UHFFFAOYSA-N	492.623	2.425	0	40	JEAB	
CC(C)NC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1	3308672	VIEDQEKZCJVMMJ-UHFFFAOYSA-N	467.931	2.210	0	40	JEAB	
CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	3496903	XKLDLSGXODZHTC-UHFFFAOYSA-N	456.484	2.273	0	40	JEAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCOC)c1ccc(C)o1	6860633	ZQIQILPFNSJHGF-IBGZPJMESA-N	485.566	2.439	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)c2csc3c2CCCC3)cc1S(=O)(=O)N1CCOCC1	9119454	HQSIHUSWFCWERH-UHFFFAOYSA-N	494.591	2.452	0	40	JEAB	
C[C@H](Oc1cccc(N2CCCC2=O)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	9389456	IYVYNLYCGWEMPM-SFHVURJKSA-N	457.552	2.114	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1	9492368	JRBZNXHXTZYSBD-INIZCTEOSA-N	473.551	2.480	0	40	JEAB	
O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	9509945	LWXHJOMJGVCVSD-UHFFFAOYSA-N	467.931	2.334	0	40	JEAB	
Cc1cc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)o1	9578753	AXCIBRMZUHFJHO-UHFFFAOYSA-N	468.510	2.223	0	40	JEAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1	9714361	OPLXGMPPBIKFOB-UHFFFAOYSA-N	452.492	2.267	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)C1=O	9781991	GPKIAIAKQHQFRI-OAQYLSRUSA-N	476.942	2.283	0	40	JEAB	
CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1	9992867	GSVXIEZFKSYAGF-DEOSSOPVSA-N	475.509	2.297	0	40	JEAB	
CCCCOc1ccc(NC(=O)CSc2nnc(NC(=O)CCn3cnnn3)s2)cc1	12410766	VHMZSPXRBYICCE-UHFFFAOYSA-N	462.561	2.463	0	40	JEAB	
COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1	12418575	MRMGVJVYQGAIEB-MRXNPFEDSA-N	478.523	2.291	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)NC)cc2)c1	12511185	HXZDJNFRUBLGRG-SDNWHVSQSA-N	451.570	2.277	0	40	JEAB	
CCCCN(C(=O)[C@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	12979019	PMYLANMURPTMCU-IBGZPJMESA-N	469.586	2.265	0	40	JEAB	
O=C(NC[C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13000382	GZMSFVUZBXGEMU-MRXNPFEDSA-N	451.932	2.196	0	40	JEAB	
CCCCn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC)cc1)[C@@H](NC(=O)c1ccccc1)C(=O)N2	13131870	SJXXYNCSAQFYFW-PZJWPPBQSA-N	476.533	2.238	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1	13496032	PIDUMZQFJXFLIQ-RBBKRZOGSA-N	470.574	2.428	0	40	JEAB	
Cc1cccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1	13503244	WIKCRQAWUFACOR-LJQANCHMSA-N	479.986	2.255	0	40	JEAB	
COc1ccccc1NC(=O)[C@@H](C)OC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C	14138688	BRYGNDBTCBYXFN-KUHUBIRLSA-N	459.524	2.329	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1	14164161	AZBMGIKCMXNFKB-UZUQRXQVSA-N	455.536	2.041	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N1CCN(c3ccccn3)CC1)n2CC(C)C	15518575	WSFFSLMVIPCQMP-UHFFFAOYSA-N	481.601	2.019	0	40	JEAB	
COc1ccc(CCn2c(=O)[nH]c(O)c([C@@H]3NCCc4c3[nH]c3ccc(OC)cc43)c2=O)cc1	17028536	GSRNOWMOYLBHLS-QFIPXVFZSA-N	462.506	2.219	0	40	JEAB	biogenic
COc1ccc(OC)c(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	20002545	IRIDTDSTHJZYNY-UHFFFAOYSA-N	454.570	2.357	0	40	JEAB	
Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCN(CCO)CC3)c(O)n2n1	20216004	NGTMHCDHLPBKRC-OAHLLOKOSA-N	452.378	2.267	0	40	JEAB	
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1NS(C)(=O)=O	20456466	LIEBQUMTVUGKRG-UHFFFAOYSA-N	461.525	2.210	0	40	JEAB	
O=C(NCc1nnc2ccccn12)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1	22192322	CTAGLIOJCFCHQP-UHFFFAOYSA-N	490.589	2.166	0	40	JEAB	
CC(=O)N(c1nnc(SCC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)s1)C1CC1	22520984	XWIPLTQYQRMHPX-UHFFFAOYSA-N	495.652	2.375	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O	23718936	MRFJVKWEOGNYBV-QRWLVFNGSA-N	454.618	2.149	0	40	JEAB	
COc1ccc(CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1	32956568	TYNSMNRLHYOODV-UHFFFAOYSA-N	474.579	2.321	0	40	JEAB	
O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1CC(=O)NC[C@H]1CCCO1)CSC2	35127738	GGMXDKIRLYAJRT-ZDTYVGOBSA-N	456.524	2.306	0	40	JEAB	
COC(=O)[C@@]1(O)[C@@H](OC(C)=O)CC[C@@H]2[C@@]3(C[C@H](c4ccoc4)OC3=O)C(C)=CC[C@]21C(=O)OC	35454709	NOSUBWMAOPEEBW-XXVUYWODSA-N	476.478	2.009	0	40	JEAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1C(=O)NC(C)C	224566020	ZBNGLSHPUNHJQP-UHFFFAOYSA-N	461.584	2.144	0	40	JEAB	
CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)COCc2nc3ccccc3n2C)[C@H]1c1ccccc1	257214651	CMUUKEXMMZWXSH-XTJBDQBJSA-N	477.565	2.025	0	40	JEAB	
CC(C)[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN([C@H](C)C(=O)NC2CCCC2)CC1	505361272	DUOFJBWDVYMCQM-GCJKJVERSA-N	475.609	2.241	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	6545339	ULSQRRHCMBDWQT-JCAJYURWSA-N	465.531	2.211	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1	8709539	WLXLRDRULJJDMN-QFIPXVFZSA-N	477.627	2.490	0	40	JEAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1C[C@@H]1CCCO1	8994551	SXLZIZRXZLWQEQ-KFZFHQADSA-N	481.936	2.188	0	40	JEAB	
CC(C)(C)c1cc(NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)n(-c2ccccc2)n1	9049349	IWSCDMYTAMDAKZ-UHFFFAOYSA-N	475.505	2.355	0	40	JEAB	
CCN(C(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccco1)[C@@H]1CCS(=O)(=O)C1	9054344	VMNWAHWDIUPMHE-NVXWUHKLSA-N	475.596	2.498	0	40	JEAB	
CCN(C(=O)CSc1nnc(Cc2ccccc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9254649	KTXPTOVFVILIKP-UHFFFAOYSA-N	492.561	2.286	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	9336175	AIMHRBJEXGKXIB-HXUWFJFHSA-N	471.897	2.149	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccccc2F)CC1	9493538	XQMQQGKPVDWORB-UHFFFAOYSA-N	478.498	2.195	0	40	JEAB	
CCN(CC(=O)NCc1cccs1)CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9509040	BEITZMOQMYTDCH-UHFFFAOYSA-N	478.640	2.500	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1	9525887	VGORVQYXNADFEI-GOSISDBHSA-N	481.505	2.237	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccco3)s2)cc1	9600151	DXCROWKEDPPCIK-UHFFFAOYSA-N	481.581	2.042	0	40	JEAB	
CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9783148	PNVSPWZLARYNGM-HXUWFJFHSA-N	491.635	2.153	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccccc3)c2)C[C@@H](C)O1	12570067	DJEOHWGOCOPHOS-QZTJIDSGSA-N	460.552	2.300	0	40	JEAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1	13012320	GTEALIQPMYGHRN-UHFFFAOYSA-N	479.624	2.231	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1	13030293	WRLBZSZWJOAZQX-CYBMUJFWSA-N	483.388	2.302	0	40	JEAB	
C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1	13073369	UWAGPHXJMYEEEG-SFHVURJKSA-N	459.568	2.032	0	40	JEAB	
COCCn1nnnc1[C@@H](c1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1	13504287	SURVEXPWPCOAIB-JOCHJYFZSA-N	456.522	2.387	0	40	JEAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12	13691500	KXQDJPFWJGVNBJ-CQSZACIVSA-N	477.564	2.010	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@]12CCC(=O)N1c1ccccc1S2	17578016	CDDPCHZYDKTTGG-QFIPXVFZSA-N	489.575	2.284	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@]12CCC(=O)N1c1ccccc1S2	17578019	CDDPCHZYDKTTGG-JOCHJYFZSA-N	489.575	2.284	0	40	JEAB	
Cc1cc(I)ccc1NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1	20047541	UWPDDAGJZYLSBO-LBPRGKRZSA-N	451.330	2.057	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN2CCC[C@@H]2C1)OCCO3	20084360	IVFHQUJWUPNRMM-NLFFAJNJSA-N	499.575	2.204	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2cc3c(cc2Br)OCCO3)c1	23435311	YUAAKYKAFVPELO-UHFFFAOYSA-N	457.346	2.461	0	40	JEAB	
C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)ccc2Cl)C1	27258286	UIOFZIHMNRNHQT-OAHLLOKOSA-N	492.001	2.344	0	40	JEAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC(N)=O	33793218	VVTQJXUGPCTWDL-AUWJEWJLSA-N	477.857	2.075	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(OCC(N)=O)c(OCC)c2)cc1	36612685	FFTJCYTYUAUGJM-QFIPXVFZSA-N	496.520	2.393	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1	57415128	AUEBRRRSZZJGHK-IBGZPJMESA-N	458.902	2.172	0	40	JEAB	
Cc1nonc1CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3cc(Br)ccc23)CC1	110062915	VTXUBDRKBXGYBM-IBGZPJMESA-N	492.330	2.123	0	40	JEAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222632784	XLAMFOPWNGQNOW-IBGZPJMESA-N	475.542	2.302	0	40	JEAB	
COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)s1	224099340	ZAMQEDJDERMLTH-UHFFFAOYSA-N	486.582	2.016	0	40	JEAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc[nH]n2)CC(=O)N1	643558396	CUPODGPOUQFFIP-SFHVURJKSA-N	461.950	2.249	0	40	JEAB	
O=C(CCN1CCCCC1)Nc1ccc(NC(=O)[C@H](O)[C@@H](O)c2nc3ccccc3[nH]2)cc1	1545044057	GBYSFJVXTQLCCL-FGZHOGPDSA-N	451.527	2.410	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccco4)CC3)cc21	1084150	BRKOJIPIZGWEPU-UHFFFAOYSA-N	472.498	2.289	0	40	JEAB	
COc1ccc(CCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1OC	3418389	OYTCLODVDOVONM-UHFFFAOYSA-N	471.373	2.494	0	40	JEAB	
Cc1ccc(-c2n[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1	3495646	QFDJJYINSMRCJJ-UHFFFAOYSA-N	457.581	2.405	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)c2)CC1	9335680	WGXNCUWQSYYTAV-JOCHJYFZSA-N	499.589	2.288	0	40	JEAB	
CCCCn1cnc2c1c(=O)n(CC(=O)Nc1sccc1C(N)=O)c(=O)n2Cc1ccccc1	9367080	FWBIIALWVZPEFF-UHFFFAOYSA-N	480.550	2.007	0	40	JEAB	
CC1(C)CC(NC(=O)CCNC(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)CC(C)(C)N1	9481079	UTASJOYFVSNYNS-UHFFFAOYSA-N	482.629	2.451	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)c(C)c1	9577052	JSRZOFQNSBZTFQ-FQEVSTJZSA-N	494.013	2.435	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1C	9586094	AKINXLZHYINVCN-SELVFMLMSA-N	490.622	2.415	0	40	JEAB	
Cc1cc(N2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)nc(C(C)C)n1	9596555	COIUUKFGBPTTIP-SFHVURJKSA-N	465.554	2.381	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9714244	CHXPEHVXNPCPPL-XMMPIXPASA-N	482.562	2.193	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)c1	12870626	PHDICKZGOGUUAC-MRXNPFEDSA-N	491.566	2.252	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1	13151103	CROIGVGBGBCKAI-HXUWFJFHSA-N	462.572	2.149	0	40	JEAB	
CC(C)[C@@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503314	UVMVRSGJSRVXIN-REWPJTCUSA-N	479.643	2.446	0	40	JEAB	
CC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccccc1)S(C)(=O)=O	13711384	SRUTZHQPGHGWPW-HXUWFJFHSA-N	459.568	2.304	0	40	JEAB	
Cc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	14227609	CLQPLBKBHJJMPG-UHFFFAOYSA-N	451.548	2.411	0	40	JEAB	
CCOc1ccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC2=O)cc1	14913663	KAIHMDFERHANKP-KRWDZBQOSA-N	475.542	2.110	0	40	JEAB	
CNC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1	15617150	ZGJNUXZAVQACHS-FQEVSTJZSA-N	477.970	2.281	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3CN3CCOCC3)cc2)C[C@@H](C)O1	18214002	CNOUBRXJKLAHRT-BGYRXZFFSA-N	487.622	2.247	0	40	JEAB	
CS(=O)(=O)CC[C@@H](C(=O)OCc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O	21588084	KZEMKQFYFMVLMH-INIZCTEOSA-N	458.517	2.439	0	40	JEAB	
Cc1c(CN2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)CC2)cnn1C	22710201	XECQVNCCKICBTJ-UHFFFAOYSA-N	474.414	2.244	0	40	JEAB	
O=C(NCCC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)c1ccc(Br)cc1	36384047	CLQVDZKOQYBTSG-UHFFFAOYSA-N	479.419	2.116	0	40	JEAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)cc2c1	57594534	HPPIMYRSUZPSPG-JOCHJYFZSA-N	464.501	2.257	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1)Nc1cccc(F)c1	58160444	SUQWJAVFCSKNSP-UHFFFAOYSA-N	474.558	2.007	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccccn4)CC3)O2)cc1	96036722	JROQEQGNHVQHSW-OAQYLSRUSA-N	461.522	2.133	0	40	JEAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101174998	PBKBQPGPUJJZBR-PZRYNRQNSA-N	485.587	2.060	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222660180	NMQKASMRZHKWNB-GFCCVEGCSA-N	484.361	2.301	0	40	JEAB	
COc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)c(OC)c1	222837708	DAAXNNALWYYHND-UHFFFAOYSA-N	462.568	2.334	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224042344	KBBDAHSVNCQVHU-KRWDZBQOSA-N	487.578	2.173	0	40	JEAB	
COc1ccc(Br)cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1	224269688	JBPZMOLJAGCCEY-UHFFFAOYSA-N	493.401	2.065	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224568629	ITWYBWNCXUZZMY-QFIPXVFZSA-N	491.610	2.413	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260752597	YYFCICPPKZSGJS-SIKLNZKXSA-N	471.579	2.159	0	40	JEAB	
COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1	408693014	BFCWEVFJMDCLLQ-UHFFFAOYSA-N	475.567	2.498	0	40	JEAB	
COc1cc([C@@H]2NC(=S)N3[C@H](c4cc(OC)c(O)c(OC)c4)NC(=S)N23)cc(OC)c1O	1834973	SAHQYWAGSWTRAJ-QZTJIDSGSA-N	478.552	2.125	0	40	JEAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1	8715395	CDWSLUXWKWBVEI-HNNXBMFYSA-N	477.564	2.033	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1	8755650	OMHTYCDYAQZFTF-UTKZUKDTSA-N	482.562	2.292	0	40	JEAB	
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O	8882199	HTOPFRAYILICLH-SFHVURJKSA-N	466.462	2.107	0	40	JEAB	
CC(=O)c1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1F)OCO2	9583732	BMIUCZGOVOPYDG-UHFFFAOYSA-N	450.444	2.030	0	40	JEAB	
CC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)s1	9727019	XJCUZXONCBMNBK-UHFFFAOYSA-N	450.538	2.259	0	40	JEAB	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c1	9835767	OOKOIMJEIBDZMB-UHFFFAOYSA-N	470.551	2.332	0	40	JEAB	
COc1cc(C)c(NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1OC	10172976	RAPVWWRIUFVZFA-UHFFFAOYSA-N	473.595	2.446	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCCc3ccccc3)nc(-c3cccs3)nc2n(C)c1=O	11758315	LAMKMKAZCFEOND-UHFFFAOYSA-N	467.576	2.207	0	40	JEAB	
COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)N3CCOCC3)CC[C@H]2CC(=O)O)CC1	12481522	BFRDOHDPSPUTHQ-SFTDATJTSA-N	474.602	2.072	0	40	JEAB	biogenic,in-vitro
O=C(Nc1ccc2c(c1)OCO2)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	12531083	IOXCOKBYUICSQW-XHDPSFHLSA-N	459.307	2.485	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(NC(C)=O)c1	13729321	GKUHSEOXZBDGDH-UHFFFAOYSA-N	481.552	2.157	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)C1=O	14118257	BSTPRTVJRYYBQO-MHZLTWQESA-N	476.577	2.209	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN(C)CCOc3ccccc3)cc2)C[C@@H](C)O1	16560892	NADVCEITWXGCGR-KDURUIRLSA-N	461.584	2.434	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)NC(=O)N[C@@H]1c1ccco1	18353298	FQEUBFCHNGCGJB-GOSISDBHSA-N	459.455	2.429	0	40	JEAB	
CNS(=O)(=O)c1ccc(CCC(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)cc1	18465817	MWGGFJYSJOPAOX-HNNXBMFYSA-N	473.551	2.223	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C/c1ccc(CN(C)S(C)(=O)=O)o1	20450077	UFPPFAGHILYQCB-CMDGGOBGSA-N	452.485	2.127	0	40	JEAB	
Cn1ncc2c(SCC(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)ncnc21	25000646	AQAMEPQDNKZAPI-UHFFFAOYSA-N	472.596	2.219	0	40	JEAB	
CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CCOc2ccc(S(=O)(=O)N(C)C)cc2)C1=O	25043279	GORHOZLTDBRMCE-QFIPXVFZSA-N	461.540	2.182	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)n(C)c1	26865846	GXXZYIBGTPENOY-UHFFFAOYSA-N	456.572	2.486	0	40	JEAB	
COc1cc(CN(C[C@@H]2CCCO2)C(=O)COc2ccc(-n3cnnn3)cc2)cc(OC)c1OC	27913014	HRZLVJCCZFNKCM-FQEVSTJZSA-N	483.525	2.275	0	40	JEAB	
C[C@H](C(=O)Nc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1	32806000	ICXQQSFQUSSGRS-MRXNPFEDSA-N	479.562	2.343	0	40	JEAB	
Cc1ccc(Oc2nccn3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)nc23)cc1	33308970	WPAKTXJEKGTFPO-UHFFFAOYSA-N	462.485	2.480	0	40	JEAB	
COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(C)cc3)N2C)cc1	35442419	TUXIOTNZTJFMIE-FBILRYNDSA-N	464.610	2.473	0	40	JEAB	biogenic,in-vitro
CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(CC(=O)N4CCCC4)CC3)c[nH]c2c1	36359755	NPEGUQOJJWAMTO-JOCHJYFZSA-N	455.559	2.128	0	40	JEAB	
C[C@H]1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)C[C@H](C)O1	38154058	KJEFGOOESDWVPD-RYUDHWBXSA-N	452.342	2.402	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(Cc2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)cc2)C1	69636365	DXYYODUVWMWBBJ-BGYRXZFFSA-N	498.649	2.215	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccn4)CC3)CC2)c1C	89568934	XHWXLADOPWVBQH-UHFFFAOYSA-N	471.627	2.460	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(N=C=O)cc1)C(=O)OCCOC(=O)[C@@H](C)OC(=O)c1ccc(N=C=O)cc1	200008770	BNXKZYWJFTXTBX-HZPDHXFCSA-N	496.428	2.498	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)c(OC)c1	224599360	SQNATJKWVMTZJH-UHFFFAOYSA-N	461.584	2.382	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225056264	KGHRSNPGTNMNCG-LJQANCHMSA-N	475.611	2.447	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225394793	AGYQQRWWBMRTGZ-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	408616266	FOWGTZFFXUCYLV-UHFFFAOYSA-N	466.512	2.212	0	40	JEAB	
Cc1c(Br)ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1C	408653853	GAMHYHZBINVFOJ-OYUDYFSCSA-N	461.312	2.355	0	40	JEAB	
COc1cc(CN2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCn1cnnc1	585273938	GVHTVFFAQJEMKH-DEOSSOPVSA-N	472.517	2.147	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1cccs1	627436	JVJXXROQCUNSBP-XGHXRCDJSA-N	454.529	2.395	0	40	JEAB	
CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nnc(Cc3ccccc3)o2)CC1	645190	WVJLMJJDAACVKP-UHFFFAOYSA-N	487.607	2.473	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1F	667412	JFGWHFIZTSQSSG-UHFFFAOYSA-N	455.533	2.015	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1sc(C)c(C)c1C(=O)OC	3343355	XCWXKFZJPJYCCM-QGZVFWFLSA-N	494.591	2.410	0	40	JEAB	
COCCNC(=O)c1ccc(Cn2c(SCC(=O)NC(C)C)nc3ccccc3c2=O)cc1	8610156	JHOYGTOPRUKNPS-UHFFFAOYSA-N	468.579	2.438	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)c1	8825674	QMWNNISTQMJUDB-UHFFFAOYSA-N	473.507	2.097	0	40	JEAB	
O=C(Cn1ccccc1=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	8878742	MCUHCHNFZFDYJG-UHFFFAOYSA-N	463.865	2.054	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)N[C@H](C)C(=O)O	8995797	WXZHZRKNDDNTEA-HDIOYNLWSA-N	494.548	2.006	0	40	JEAB	biogenic
COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2	9129970	JNKXWZDFGPPYGE-MRXNPFEDSA-N	460.552	2.484	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(NC2CC2)s1	9619996	JGRYBXKLZHTZMO-UHFFFAOYSA-N	499.640	2.263	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1	10231958	XLGXAQICZXIIFR-KRWDZBQOSA-N	453.842	2.438	0	40	JEAB	
C[C@@H](OC(=O)[C@H]1Cc2ccccc2S1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	10908104	ICUWBRCZJBMQOM-FOIQADDNSA-N	476.576	2.295	0	40	JEAB	
O=C(Nc1nc(CN2CCOCC2)cs1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	12589671	FQGMUPSHYZZAFT-UHFFFAOYSA-N	486.566	2.293	0	40	JEAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O	12591667	DBYXHTRYHOTJKS-DEOSSOPVSA-N	474.525	2.058	0	40	JEAB	
O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	12936581	KRISDGWIWFLTIV-NRFANRHFSA-N	495.026	2.449	0	40	JEAB	
CCn1c(=O)c(=O)n(C[C@@H](O)COc2ccc3ccccc3c2)c2cc(S(=O)(=O)N(C)C)ccc21	12943844	OEFBKPRNHKZLRY-LJQANCHMSA-N	497.573	2.027	0	40	JEAB	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CC=C(c2ccccc2)CC1	14198302	KOOFOAZGRUJMJV-UHFFFAOYSA-N	469.563	2.265	0	40	JEAB	
CCOCCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12	15390737	HHLAUEFLXZRVEA-UHFFFAOYSA-N	474.521	2.364	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc(OC)c1OC	15905438	XACIRPTZHLKPIE-YYYOEXEQSA-N	494.500	2.362	0	40	JEAB	
CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1	16916783	CATHPWAFDYWHPL-UHFFFAOYSA-N	460.465	2.219	0	40	JEAB	
O=C(COC(=O)CCCNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(Cl)cc1	19077835	ORPMXCHEQSRZQQ-UHFFFAOYSA-N	482.971	2.263	0	40	JEAB	
CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NCCCN2CCOCC2)cc1	22233811	LKWFZARLKWDPOY-UHFFFAOYSA-N	479.574	2.009	0	40	JEAB	
CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CN2CCN(CC(=O)N3CCCCC3)CC2)C1=O	23254200	VBIHDZAHJSDDGD-RUZDIDTESA-N	473.593	2.351	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1	23640080	GCWAOGVKIKGBGF-INIZCTEOSA-N	451.976	2.360	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(-n2cccn2)nc1	24978627	CBUZYNBKYITYHL-QGZVFWFLSA-N	489.579	2.077	0	40	JEAB	
CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	36452476	JTMUQJIIPTXZIZ-UHFFFAOYSA-N	486.015	2.485	0	40	JEAB	
COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1F)C(=O)OC	36579971	PTOCJSGJTNVROR-CRAIPNDOSA-N	497.321	2.463	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCC(O)CC2)cc1	57594523	AMECHQQNCJCGLF-QHCPKHFHSA-N	476.537	2.126	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	67689585	CSFVCFOKZPKCLQ-QHCPKHFHSA-N	481.553	2.092	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCC(C2CCN([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)CC1	100238042	CNFFRMJQCVPORL-HSZRJFAPSA-N	490.670	2.325	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(NC(C)=O)cc1	102173404	VRBVSWMFZLMWLW-UHFFFAOYSA-N	487.509	2.020	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222913742	VOOCOVWVPDGHJZ-LJQANCHMSA-N	475.611	2.447	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223211181	ROTRNLVGMRXKAB-FQEVSTJZSA-N	465.547	2.154	0	40	JEAB	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNCc4cnccc4C(F)(F)F)[C@@H](O)[C@H]3O2)cc1	225511451	SGKOUKZEDFQBFY-JOCFFJSCSA-N	495.498	2.191	0	40	JEAB	biogenic,in-vitro
CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)c3cscn3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	257248377	JDJWCJSEQRFQQG-VSPAZDNTSA-N	459.612	2.410	0	40	JEAB	
O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@H](Cc2nccn3cccc23)C1	257286148	PKMJYAQFPBYCDL-OAQYLSRUSA-N	464.566	2.377	0	40	JEAB	
CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1cccc(OCC(=O)O)c1	257329539	XKJVRXDZIJVXQY-XMMPIXPASA-N	450.495	2.197	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408617011	BZSHKVBZTYQVDU-HNNXBMFYSA-N	495.985	2.089	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1	409266860	RVIBPIRTPSMCKQ-INIZCTEOSA-N	481.596	2.273	0	40	JEAB	
Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O	1242777	GDWWRRDDMASKJD-UHFFFAOYSA-N	456.300	2.219	0	40	JEAB	
Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1ccc(I)cc1	1393741	YLLMCTJBOMMLEP-UHFFFAOYSA-N	484.315	2.324	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN2CCC(n3nnc(-c4cccs4)n3)CC2)cc(C(=O)OC)c1	8694522	MMEYSIFCVVBQMP-UHFFFAOYSA-N	484.538	2.250	0	40	JEAB	
CCOc1ccc(C(=O)NCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2CC)cc1OCC	8826009	MNSQUCCVJLXXKN-UHFFFAOYSA-N	499.564	2.417	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1	9112254	ULSCKRVLSVUWPO-UHFFFAOYSA-N	470.551	2.064	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCOc3ccccc31)c(=O)n2Cc1ccccc1	9315034	BAYSVTVRFYZYAC-IBGZPJMESA-N	459.506	2.068	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H](C)Nc2ncnc3sc(C)c(C)c23)CC1	9336521	JFOIIUOZRZWFHG-ZDUSSCGKSA-N	478.600	2.246	0	40	JEAB	
O=C(Cn1nnc(-c2ccccc2Br)n1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9490977	AAJVQBOCLJBIKS-INIZCTEOSA-N	490.383	2.319	0	40	JEAB	
O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	9595899	SDXRDSIPHLOBAU-QGZVFWFLSA-N	461.565	2.205	0	40	JEAB	
Cc1cc(C)nc(SCC(=O)OCC(=O)COC(=O)CSc2nc(C)cc(C)n2)n1	9761221	RKUIUSNDHYNURZ-UHFFFAOYSA-N	450.542	2.040	0	40	JEAB	
Cn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nnc1-c1cccnc1	9834337	QALIWHQPGFRFEY-UHFFFAOYSA-N	499.556	2.496	0	40	JEAB	
COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CN(C)Cc2ccc(C)cc2)c1C(=O)OC	12785753	ISGKNGQILIRIIU-UHFFFAOYSA-N	462.524	2.416	0	40	JEAB	
CCCCN1C(=O)CC[C@H](C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)[C@@H]1c1ccccc1OC	12794925	KOXMMSHBLINRAX-IZIIKQMZSA-N	491.654	2.106	0	40	JEAB	
CCCNC(=O)NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1	12979590	IHSOECBBMPQWLF-KRWDZBQOSA-N	456.524	2.350	0	40	JEAB	
O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	13098670	AHDXEQMYWULUIH-WOJBJXKFSA-N	490.578	2.152	0	40	JEAB	
C[C@H](Sc1nc2scc(-c3cccs3)c2c(=O)[nH]1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	13108056	UVPBTDXPAIPEFS-QMMMGPOBSA-N	475.577	2.056	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=N[C@@H]1c1ccc(OC)cc1	13142195	LXYYKXMVMUWALD-GOBJLOIFSA-N	475.526	2.238	0	40	JEAB	
CC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1	13502846	YZXQZEWHXYDVGD-CTNGQTDRSA-N	477.558	2.211	0	40	JEAB	
CCN(CCc1ccncc1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1	13718719	ZZPUFAAQVCNNNO-UHFFFAOYSA-N	451.570	2.038	0	40	JEAB	
CC(C)Oc1ccc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1	14247393	RMCSZVBSIYDOHO-UHFFFAOYSA-N	461.540	2.332	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C	14248461	SGHIYOQCEJLGNX-INIZCTEOSA-N	477.539	2.039	0	40	JEAB	
COc1cc(COn2nnc3ccc(S(=O)(=O)N(C)C)cc32)c(OC)cc1Br	14319230	IHYXREFPKMCTBB-UHFFFAOYSA-N	471.333	2.090	0	40	JEAB	
O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CCN(Cc2ccncc2)CC1	22312670	ZXFQXLDZAYMGPZ-QHCPKHFHSA-N	482.581	2.455	0	40	JEAB	
C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N(C)CC(=O)Nc1ccccc1Cl	23259748	QDMZRRNNZSRNTM-AWEZNQCLSA-N	452.964	2.077	0	40	JEAB	
CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(NC2CC2)s1	24835593	FMFZSGQYKCXTRU-UHFFFAOYSA-N	456.619	2.160	0	40	JEAB	
Cc1csc(Nc2ccc(Br)cc2)[n+]1CCC(O)(P(=O)(O)O)P(=O)(O)O	24981119	YNGJBFOSFBXUOC-UHFFFAOYSA-O	488.213	2.242	0	40	JEAB	
COc1ccc(/C(NCCc2cnc[nH]2)=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	25180498	LTRAKZJVWXAWFG-QZQOTICOSA-N	461.478	2.253	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C	32987887	OTQYAPKQFHZNCE-ICSRJNTNSA-N	465.616	2.195	0	40	JEAB	
COc1ccccc1-n1ccn2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2c1=O	46047054	YLKGMIWRTNNROP-UHFFFAOYSA-N	465.491	2.391	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccccc1Cl	67287342	LTCMPLZIGWHRJC-SFHVURJKSA-N	450.923	2.285	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(Cc2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)cc2)C1	69636371	DXYYODUVWMWBBJ-WOJBJXKFSA-N	498.649	2.215	0	40	JEAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1c(C)nn([C@H]3CCS(=O)(=O)C3)c1C)CC(O)=N2	72403237	IQAVIAUJQDZXTH-KBPBESRZSA-N	481.542	2.144	0	40	JEAB	
COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccoc4)CC3)O2)c1	96036648	MCQHFRONFBBHIR-FQEVSTJZSA-N	450.495	2.331	0	40	JEAB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](OC(C)=O)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	118917948	NAIGEJFMLKYORU-SAICVFQDSA-N	462.539	2.182	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4C[C@H](C)C[C@@H](C)C4)nc(=O)c32)c1	139073847	IQCREORWFRODAQ-UMVBOHGHSA-N	455.515	2.334	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(C)n[nH]3)C2)cc1Cl	222535011	ZQAQKTJGWRCTJM-CYBMUJFWSA-N	474.008	2.084	0	40	JEAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222707289	VDLYMFYKIHXSFN-REWPJTCUSA-N	487.622	2.161	0	40	JEAB	
COc1cccc(-c2noc(CNC(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)c1	224073770	AXONBSZPJZWSNR-LBPRGKRZSA-N	466.466	2.494	0	40	JEAB	
CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1C	225255803	URBGEVRMDMTTOT-UHFFFAOYSA-N	450.513	2.448	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1	253487185	GKJAFZSRTUSKNQ-YCZSINBZSA-N	459.458	2.063	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CN2CC[C@@H]3[C@@H](c4ccccc4)N(C)C[C@]3(NC(C)=O)C2)cc1	257232567	GLKPXZRSUAVKOG-ARMFNRFLSA-N	463.582	2.467	0	40	JEAB	
Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CCC(=O)N3CCNC(=O)C3(C)C)n2)nc1	257278607	OCXPDHGQNGLPBG-FQEVSTJZSA-N	492.580	2.218	0	40	JEAB	
O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	408614553	DPRMMEVSTFALIE-KRWDZBQOSA-N	470.957	2.394	0	40	JEAB	
C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)c1ccccc1	408662692	XLHNINKYFWTUDL-YOEHRIQHSA-N	488.338	2.363	0	40	JEAB	
COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O[C@H](C)C(=O)O	409235291	OOXMIELOESHGJI-RQNDZEIBSA-N	453.451	2.387	0	40	JEAB	
O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1	3348012	SFQOGUPRUZKCHQ-KXBFYZLASA-N	486.575	2.175	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cc2)no1	3393271	XRYSGPXEEGYFDJ-UHFFFAOYSA-N	470.916	2.337	0	40	JEAB	
Nc1cn([C@@H]2O[C@H](CC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O	5810994	SGOLVNKRZIXHOS-DDRRAVBJSA-N	485.540	2.163	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)nc1C	6599600	BINRAUMTTVQCNI-UHFFFAOYSA-N	472.556	2.281	0	40	JEAB	
CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1	8948125	USNCICLXWOFORT-RUZDIDTESA-N	466.538	2.329	0	40	JEAB	
CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NC3CC(C)(C)NC(C)(C)C3)[C@@H]4C2=O)cc1	9134415	CZQSEWAPEQJEMY-SBZFUYPRSA-N	466.582	2.357	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCCCc1ccccc1	9303685	FJXQDBTUJVQZFY-PZJWPPBQSA-N	457.596	2.341	0	40	JEAB	
COc1ccc(OC)c([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)c1	9382155	JVJKHASWJGGNNT-GOSISDBHSA-N	453.542	2.186	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1C	9402774	SSGKDMAVGBQSPI-UHFFFAOYSA-N	495.623	2.299	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCCCOC(C)C)C(C)C)CC2)cc1	9424908	FPWPRTBTDRIAAS-QFIPXVFZSA-N	481.659	2.468	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1	9793616	JMOJBGGDXNJCNK-DBTPVHCXSA-N	459.524	2.414	0	40	JEAB	
CNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1	12507863	UBXVQHMZLGZXMN-UHFFFAOYSA-N	466.566	2.342	0	40	JEAB	
O=C(NC1=NCCS1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13100566	FKRNTMSVYVFUGP-UHFFFAOYSA-N	487.603	2.399	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NC1CCCC1	13625302	UCTRXSYADAVOOK-PXNSSMCTSA-N	467.657	2.384	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1ccc2c(c1)OCCO2	13674806	UVARHHUXGQQRBG-UHFFFAOYSA-N	454.545	2.413	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c1	14246818	NQONINWMBVRTEU-UHFFFAOYSA-N	457.936	2.188	0	40	JEAB	
O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	14871145	YKSHRRSNXYGASE-UHFFFAOYSA-N	465.959	2.450	0	40	JEAB	
CCCCCc1nnc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)s1	15606224	YGDUUXYCUIMRPN-HNNXBMFYSA-N	464.569	2.309	0	40	JEAB	
NC1=Nc2nc3cc4c(cc3n2[C@H](c2ccccc2OCC(=O)N2CCCC2)N1)OCCCO4	19354136	UPWXOFHVERBSTD-JOCHJYFZSA-N	462.510	2.295	0	40	JEAB	
CCOC(=O)c1cn(CC(=O)NCCc2ccc(OC)c(OC)c2)c2nc(C)ccc2c1=O	20986364	JTNBQBSVGMTOAA-UHFFFAOYSA-N	453.495	2.258	0	40	JEAB	
COc1ccc(-c2nc(COC(=O)Cn3nc(C(N)=O)c4ccccc4c3=O)cs2)cc1OC	21443966	XKSGJTZRAHKDKQ-UHFFFAOYSA-N	480.502	2.380	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)cc2)CC1	22247751	JHUDXMZQPZDYNA-JOCHJYFZSA-N	489.594	2.276	0	40	JEAB	
CC[C@H](C)N(C(=O)CN1CCN(Cc2nc3ccccc3s2)CC1)[C@H]1CCS(=O)(=O)C1	22917554	QHBDJKWMJLFBMA-ROUUACIJSA-N	464.657	2.228	0	40	JEAB	
CC(C)CCN(C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23079959	GCRBLNBROWISAH-BXKMTCNYSA-N	485.610	2.000	0	40	JEAB	
CC(C)CCNC(=O)CSc1nnc2n(CCC(=O)NC(C)C)c(=O)c3ccccc3n12	33292153	LUFGIGSPFUQBBV-UHFFFAOYSA-N	458.588	2.213	0	40	JEAB	
COc1ccc(NC(=O)CSc2nnc([C@H](CO)NC(=O)c3ccc(OC)cc3)n2C)cc1	34865404	ZEIVNZOUCMUSHB-SFHVURJKSA-N	471.539	2.027	0	40	JEAB	
C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccc2c(c1)OCCO2	36437901	JILGUFCMDITLQX-CQSZACIVSA-N	486.015	2.356	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	57642763	JIBJXOWXJKWITF-UHFFFAOYSA-N	482.522	2.070	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1	95202035	PIDUMZQFJXFLIQ-IRLDBZIGSA-N	470.574	2.428	0	40	JEAB	
CO[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	115090944	SUXVCWLPMZFCBT-OESRZTOOSA-N	450.915	2.225	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223176343	RVSNVCFBWLVYRQ-SFHVURJKSA-N	495.985	2.388	0	40	JEAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223263112	RUJFHSKVPOLBAX-INIZCTEOSA-N	475.542	2.304	0	40	JEAB	
O=C(COc1cccc2ccccc12)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224467145	UPBSQPBKYKWYJP-UHFFFAOYSA-N	470.547	2.435	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225389774	JPHPXNIEFJDPOY-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCN(c2cccc(Cl)c2)CC1	408636174	VYTVBFQSNPTQJG-UHFFFAOYSA-N	494.013	2.397	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)CC1	408681747	RVXPMSAYAZFNLH-UHFFFAOYSA-N	455.602	2.110	0	40	JEAB	
O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	8790784	XBLIIVRKXYZZPP-BKJGLDIHSA-N	467.909	2.168	0	40	JEAB	biogenic
CCn1cc(C(=O)N[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc3c(cc21)OCO3	9061102	NXNVWYSTLJIWSG-KRWDZBQOSA-N	476.533	2.217	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc4sc5c(c4c3=O)CCC5)CC2)c(C)c1	9487188	ILTDRRVFGYUKMJ-UHFFFAOYSA-N	486.619	2.097	0	40	JEAB	
C[C@H]1CN(C(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)C[C@H](C)O1	9519727	ZHCPQYXDMCKZBX-ROUUACIJSA-N	461.584	2.063	0	40	JEAB	
Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4cccc(-n5cnnn5)c4)C3=O)c2C)no1	9664072	ONSMUOHYAIFLEG-HSZRJFAPSA-N	474.481	2.016	0	40	JEAB	
Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCCO5)[C@H]3C2=O)cc1Cl	9748535	LLFGILDSZQTGDY-RBUKOAKNSA-N	455.858	2.352	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccc(C(=O)OC)cc2)cc1	10232132	QJEAIPPHRFYZFL-IBGZPJMESA-N	463.450	2.183	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(c1)OCO2	10793782	RNUUGRSZGNDEIS-UHFFFAOYSA-N	467.883	2.129	0	40	JEAB	
CCCNC(=O)NC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O	12517297	RQHBHAAKGZPYRG-UHFFFAOYSA-N	470.935	2.214	0	40	JEAB	
Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1S(=O)(=O)N(C)C	12522581	WFLCZEXPDNWBAO-UHFFFAOYSA-N	494.639	2.348	0	40	JEAB	
C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	12599249	LIJAWWAEBXUJKK-HNNXBMFYSA-N	479.566	2.452	0	40	JEAB	
Cc1cc(=O)n2nc(CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)sc2n1	12767273	RRTCNCFONAABOH-UHFFFAOYSA-N	487.586	2.482	0	40	JEAB	
C[C@@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)c1ccccc1	12811070	WFUYKJCUBDOJHT-VQIMIIECSA-N	474.535	2.206	0	40	JEAB	
COc1ccc([C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C)cc1	12860575	QRPUKVFGFQILQP-NRFANRHFSA-N	464.563	2.153	0	40	JEAB	
Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	12875515	NNWRZVRPUUYZSO-UHFFFAOYSA-N	463.581	2.326	0	40	JEAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1	13121506	OIMILFLJEOFUHL-OAHLLOKOSA-N	490.969	2.306	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=N[C@H]1c1ccc(OC)cc1	13142196	LXYYKXMVMUWALD-LCPUNJGISA-N	475.526	2.238	0	40	JEAB	
COc1ccc2c(C)c(CC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(=O)oc2c1	13623449	UTQZZEAPAPFBFA-QHCPKHFHSA-N	478.501	2.163	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cnn(-c2ccccc2)c1	14228637	ANSYTMMLBORVOE-UHFFFAOYSA-N	469.567	2.125	0	40	JEAB	
Cc1nc(-c2cc(C(=O)OCC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@H]3C)n(C)c2)cs1	16171051	DQWZCZPPNBEWBQ-GFCCVEGCSA-N	474.564	2.239	0	40	JEAB	
CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1	22793185	VCEZQIQQZILEGH-RUZDIDTESA-N	466.582	2.242	0	40	JEAB	
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1)S(C)(=O)=O	24606182	SVYGVVIRKLVBST-UHFFFAOYSA-N	465.597	2.263	0	40	JEAB	
CC(C)NC(=O)CN1CCCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)CC1	29027036	BIJBFMBYHGWALF-UHFFFAOYSA-N	453.587	2.186	0	40	JEAB	
COCCN(CCOC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O	30884100	OOBNKUFXMFNWTI-PWPMMBIBSA-N	490.645	2.156	0	40	JEAB	biogenic,in-vitro
CCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(Cc4ccccc4)CC3)nnc12	35528462	ZWOMLWGEDFXIHZ-UHFFFAOYSA-N	450.568	2.403	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(Cc4ccccn4)CC3)c[nH]c2c1	36365645	KUWUAJHVKJTRDC-BMOUEYTDSA-N	463.494	2.086	0	40	JEAB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)NC2CCCC2)c2ccccc12	39556600	AKOFQNFTEJWXBL-ODLFYWEKSA-N	454.552	2.273	0	40	JEAB	
CC(C)CCNC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332012	SUSBOZWSMMOCBH-UHFFFAOYSA-N	454.527	2.131	0	40	JEAB	
COC(=O)c1nc(NC(=O)Cn2nnc3ccccc3c2=O)sc1-c1ccccc1OC	72403201	BIMJTWNUFMRJSQ-UHFFFAOYSA-N	451.464	2.349	0	40	JEAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@H]2C1=O)Nc1ccc(F)cc1	101262500	UPDRMJKKSURTCA-YRCAPUFNSA-N	457.508	2.323	0	40	JEAB	
CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	217611552	BHTSHVJHWUBXDJ-BOHVNUKXSA-N	485.587	2.414	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@@H]34)[C@@H]2C1=O	217628694	UEOITCYHVGYOKV-SFPGTNSYSA-N	456.545	2.383	0	40	JEAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	223254591	ZEIQDEHIHVQARJ-QFIPXVFZSA-N	475.611	2.053	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(N2CCCC2=O)cc1	224696861	QJNRHQHIIPNPSW-UHFFFAOYSA-N	487.578	2.414	0	40	JEAB	
CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)s1	225000024	UBYHVCNPTSNCQY-UHFFFAOYSA-N	462.022	2.492	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225027515	LLYKOCBQHYMLQF-LJQANCHMSA-N	490.626	2.252	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1	226068836	PGTNRLHJDIPZTI-UHFFFAOYSA-N	479.559	2.148	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccc(Br)cc2)cc1	408630227	PSWTVOUCBUADIA-UHFFFAOYSA-N	496.427	2.401	0	40	JEAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(Cc1ccc(F)cc1)C2	514287412	AANYWNWCVLEZFG-AKNSVXHUSA-N	497.567	2.006	0	40	JEAB	
CC[C@@H](C)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)cc1	8834575	LCTHQELEZMTRTA-KHZIIIMPSA-N	479.526	2.235	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)O)CC2)cc1	8918034	ZDVYXLFFLJGIGZ-SFTDATJTSA-N	493.626	2.002	0	40	JEAB	biogenic
O=S(=O)(C1=Cc2ccccc2CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9125521	VOABMABMNZZFHU-UHFFFAOYSA-N	490.603	2.471	0	40	JEAB	
CC1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)CC1	9278350	RYXXZEUMFIBDJG-UHFFFAOYSA-N	460.376	2.476	0	40	JEAB	
Cc1cc(C)n2nc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)nc2n1	9284039	BUSSFQPPDTZUHQ-UHFFFAOYSA-N	454.965	2.376	0	40	JEAB	
CNc1snc(C)c1C(=O)OCC(=O)NCC(=O)Nc1ccc(Br)cc1C	9315080	AUFGUYOBJVLWPI-UHFFFAOYSA-N	455.334	2.476	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c1	9491825	RBLLECUKTIBVLC-UHFFFAOYSA-N	462.557	2.129	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCCc3ccccc3)CC1)n2CCc1ccccc1	9714500	IYCJSARLGSOPMO-UHFFFAOYSA-N	472.593	2.421	0	40	JEAB	
O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	9798847	GJEISVSJYPCCKP-UHFFFAOYSA-N	473.551	2.391	0	40	JEAB	
O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	10509497	FKYTWVVKWALPQC-UHFFFAOYSA-N	486.525	2.112	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1	12467198	OMPJYAUBFJASQI-FQEVSTJZSA-N	497.577	2.297	0	40	JEAB	
COc1ccc(CCNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1OC	12602409	WJODJCSYAIUQCL-UHFFFAOYSA-N	474.583	2.132	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCCC(=O)Nc2ccc(Br)cc2Cl)n(C)c1=O	12627246	CZXFBNBJUQBNMW-UHFFFAOYSA-N	454.712	2.269	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCSc2nnc(Cc3ccccc3F)n2N)cc1	12928793	KJTRSNJXUVPYBC-UHFFFAOYSA-N	451.549	2.143	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503332	OYBWUKVSCXBGPO-QPPBQGQZSA-N	487.622	2.314	0	40	JEAB	
O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2	14198079	GRKJFBVOVGYGEX-AVRWGWEMSA-N	463.490	2.351	0	40	JEAB	
COc1cccc(CNC(=O)C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)c1	16960326	GZDYQEBTVJIMLD-HXUWFJFHSA-N	460.483	2.375	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nn1cnc2scc(-c3ccco3)c2c1=O	23113365	MXVPRQFSWRQZEX-UHFFFAOYSA-N	487.515	2.423	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H](NC(N)=O)c3ccccc3Cl)CC2)s1	30170864	PZBNGLOCRDBGKN-MRXNPFEDSA-N	471.004	2.343	0	40	JEAB	
COc1cc2ncn(CC(=O)N[C@H](C)C(=O)Nc3nc4ccccc4s3)c(=O)c2cc1OC	36589884	IXYXZMDEAAEZDR-GFCCVEGCSA-N	467.507	2.167	0	40	JEAB	
C[C@@H](O)[C@@H](NC(=O)c1cc(Cl)ccc1F)C(=O)OCC(=O)NCc1cccc(Cl)c1	48340132	GAKJPVOCYJVKOE-ADLMAVQZSA-N	457.285	2.471	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)C1	57490404	ASSVJXVMADPVNL-CQSZACIVSA-N	459.499	2.155	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)CC1	67218861	DZSZCEAGBWUBBL-UHFFFAOYSA-N	490.520	2.323	0	40	JEAB	
NNCc1cc(I)cc(I)c1I	199538455	VDOCSLGSQHJVCS-UHFFFAOYSA-N	499.859	2.464	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222982745	ZSIHQZPFTNLCLL-NRFANRHFSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223751769	JDRQYSJBDPFYDN-OAHLLOKOSA-N	495.985	2.388	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224041395	MWVSVWKAQHIBFD-QGZVFWFLSA-N	494.589	2.001	0	40	JEAB	
CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224537353	TUQPMRGPZDOSKV-HXUWFJFHSA-N	471.579	2.411	0	40	JEAB	
NC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)C1	257225099	FEUKMUITBIOKLK-QHCPKHFHSA-N	457.962	2.029	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(Cl)c1	408589935	GLUVQRHLNYFRIS-NSHDSACASA-N	486.930	2.458	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1	408616229	XRWMFDNQZIEDIM-HTAPYJJXSA-N	467.522	2.361	0	40	JEAB	
Cc1nc(CC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cs1	585284535	LREVTODENOGWLY-QHCPKHFHSA-N	477.558	2.059	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccc(F)cc1	1876685	XDVAIGXFBBJOII-LJQANCHMSA-N	482.777	2.458	0	40	JEAB	
COCCOC(=O)C1=C(C)OC(N)=C(C(=O)OCc2ccccc2)[C@]12C(=O)Nc1ccccc12	3663051	CTKXAOFLMFQPAB-RUZDIDTESA-N	464.474	2.284	0	40	JEAB	
CC1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C[C@@H]2CCCO2)CC1	6148975	ZVJVSEYJRFNHDP-HTAPYJJXSA-N	466.542	2.286	0	40	JEAB	
O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	8774487	LTYDUGMEVNJKON-IZZDOVSWSA-N	471.623	2.464	0	40	JEAB	
Cc1cccc(CN2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)c1	8775370	JOKUUECIWCOKND-UHFFFAOYSA-N	458.566	2.113	0	40	JEAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC(=O)NC1CCCC1	8850881	DSNUFCGCIYJDHS-UHFFFAOYSA-N	457.936	2.050	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)c1	9335153	FHXHQSBHNZCQAU-VQHVLOKHSA-N	457.302	2.488	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C1CC1	9871410	OGBNECXGJGTWQP-UHFFFAOYSA-N	493.611	2.251	0	40	JEAB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(C(=O)OC)Nc3nnnn32)cc1	10232199	PKQCGOOOCKDRKE-GOSISDBHSA-N	450.411	2.305	0	40	JEAB	
COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(OC)c(OC)c3)cc2)C1	12853659	PBZZZVKWHINZPD-KRWDZBQOSA-N	476.551	2.459	0	40	JEAB	
CCOc1ccccc1-n1nnn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1=S	13069552	QRKMZFSIHFYNIY-UHFFFAOYSA-N	474.612	2.469	0	40	JEAB	
CC[C@H](C(=O)N1CCN(S(=O)(=O)c2sc(C(=O)O)c(C)c2C(=O)O)CC1)c1ccccc1	13121152	WJABVOAUIJFIET-HNNXBMFYSA-N	480.564	2.480	0	40	JEAB	
COc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1OC	13128387	ZQPUAZJMYHGMJZ-HSZRJFAPSA-N	455.467	2.271	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(CN4CCCC4=O)c3)CC2)cc1	14235331	RYAMWNFPSLPJOJ-UHFFFAOYSA-N	469.563	2.158	0	40	JEAB	
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1nc2ccccc2nc1N1CCCC1	14728812	LQGJGWVFQHFODD-UHFFFAOYSA-N	456.506	2.240	0	40	JEAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1	22250264	BCRSUTKJRMDWEG-UHFFFAOYSA-N	497.976	2.228	0	40	JEAB	
CCOC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c(C)nn(CC)c3C)c(=O)n12	22577631	RWVCRHKASXVSNZ-OOTYBTLRSA-N	466.563	2.082	0	40	JEAB	
CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC)c(OC)c2)C1=O	23076313	RLUWSYSJIXKPIA-OAQYLSRUSA-N	461.496	2.348	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)C1CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)C2=O	23731285	XQAVWGZPLGQNAK-UHFFFAOYSA-N	482.990	2.273	0	40	JEAB	
COC(=O)CCn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O	26171631	CXHFOSGAWKVFJN-CYBMUJFWSA-N	454.508	2.178	0	40	JEAB	
O=C(NCCC(=O)N1CCCC1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	32716729	BKEGTWZMVFQQGJ-UHFFFAOYSA-N	488.585	2.079	0	40	JEAB	
O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(CN2CCOCC2)cc1	36593108	SKYYDCLPEZWQQY-HXUWFJFHSA-N	480.521	2.291	0	40	JEAB	
Cc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)CC3)n2)cc1	102240285	XQUGNUWEDYWZTD-IHPCNDPISA-N	463.538	2.029	0	40	JEAB	
CCOC(=O)Cc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1	222919629	WFTUCXVAWZYJIW-UHFFFAOYSA-N	462.524	2.074	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1	223162746	TWXMWFGXVJAOQO-UHFFFAOYSA-N	451.570	2.044	0	40	JEAB	
COc1cc(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1C	224003855	KKQLSPSQEXQKGV-UHFFFAOYSA-N	470.569	2.142	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224568747	TYZVESVLYKHYAP-QFIPXVFZSA-N	491.610	2.413	0	40	JEAB	
O=C(Cn1cc(C(=O)N2CC[C@@H](C(=O)O)[C@H]2c2ccc(F)cc2)ccc1=O)NC1CCCC1	257316055	VDXTUPKTUCCUIJ-DENIHFKCSA-N	455.486	2.334	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)c(Br)c1O	408549429	SPUOKTOELAVEHL-XBXARRHUSA-N	478.093	2.382	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCCCN1CCOCC1	408589456	FSAFYHQQHFGBCJ-UHFFFAOYSA-N	494.013	2.309	0	40	JEAB	
Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)c1	408657235	OLZRVNHSGITWLN-HXUWFJFHSA-N	495.532	2.483	0	40	JEAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1	408661517	WEKLGADFGJTNHN-INIZCTEOSA-N	470.478	2.415	0	40	JEAB	
COc1cc([C@H](CC(=O)NC2CCN(c3ncccn3)CC2)c2oc(C)cc(=O)c2O)ccc1O	524731741	JAQAPMOHOZKOQX-SFHVURJKSA-N	480.521	2.465	0	40	JEAB	biogenic
COCCn1c(CNC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)nc2ccccc21	1547138591	NOMVUYTYWFATPW-UHFFFAOYSA-N	455.511	2.405	0	40	JEAB	biogenic
CCN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(C(=O)c2cccc(Cl)c2)CC3)C1=O	2055795727	LUEPSOXNGRKRDE-OAQYLSRUSA-N	453.992	2.076	0	40	JEAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C	883793	BGZLBRZPRLALBE-IAGOWNOFSA-N	493.655	2.385	0	40	JEAB	
Cn1c(=O)c2c(nc3n(-c4ccccc4)nc(C(=O)c4ccc5ccccc5c4)n23)n(C)c1=O	988062	YCSYRDFVLCPXNB-UHFFFAOYSA-N	450.458	2.455	0	40	JEAB	
COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(=O)n1C2	3841340	KEOIRPZIVJIWCC-LSDHHAIUSA-N	465.959	2.285	0	40	JEAB	biogenic,in-vitro
CC(=O)O[C@H]([C@H](O)C(SCc1ccccc1)SCc1ccccc1)[C@H](O)[C@H](O)CO	4721296	WXNPKRCDFFIIGT-CGXNFDGLSA-N	452.594	2.186	0	40	JEAB	
CC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6821014	SCWZWEAHRDFLER-CQSZACIVSA-N	475.571	2.326	0	40	JEAB	
C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	8745499	GLUBEAQGPMZNHC-JOCHJYFZSA-N	474.514	2.016	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccncc1	9060758	VWOGRJYRMFTBFK-NQIIRXRSSA-N	476.574	2.079	0	40	JEAB	
C[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9138022	VGCWNMOATATTHH-JTQLQIEISA-N	464.594	2.250	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)c(=O)[nH]3)[C@@H]2c2ccccc2)cc1	9427205	ZLSPORQTJBNEEH-NRFANRHFSA-N	485.591	2.106	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1nnc2ccccc2c1=O	9865165	QCAZOYBPDPXRNJ-UHFFFAOYSA-N	471.539	2.004	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	12568601	PXRLCNNJGDVUPS-VXKWHMMOSA-N	481.574	2.014	0	40	JEAB	
O=C(NCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1ccc(N2CCCC2=O)cc1	12680531	PSBYUCZFOJSACL-UHFFFAOYSA-N	477.590	2.497	0	40	JEAB	
CCCNC(=O)c1ccccc1NC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	12910752	DNRDIFBRSYCBOB-UHFFFAOYSA-N	475.567	2.037	0	40	JEAB	
O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	12979453	DSIZLYOVUYUULT-UHFFFAOYSA-N	459.490	2.289	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCC(c2nnc3ccccn23)CC1	12998799	FLDRUQXQHNYFGA-UHFFFAOYSA-N	489.985	2.423	0	40	JEAB	
C[C@@H](NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)c1ccc2c(c1)OCCO2	13028073	NRALZBXVPARYNZ-CYBMUJFWSA-N	499.593	2.065	0	40	JEAB	
CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)s1	13114601	CHWJRBNKFLKAFK-UHFFFAOYSA-N	470.598	2.476	0	40	JEAB	
O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NCc1cccs1	13655976	UWWQWZMMPQXYBW-CQSZACIVSA-N	455.989	2.235	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N[C@H]1CCCC[C@@H]1C	16044637	SUHSEVVHBSFSMO-YHUJVYASSA-N	494.560	2.379	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)N1c2ccccc2NC(=O)C1(C)C	16166084	CRUGHUVUGLGPGI-HNNXBMFYSA-N	488.566	2.119	0	40	JEAB	
CC[C@H](C)[C@@H](C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12)N1C(=O)c2ccccc2C1=O	18363140	ZPNVDDSVAKNGND-XOBRGWDASA-N	473.489	2.335	0	40	JEAB	
c1ccc(CN2CCc3c(sc4c3c(NCCN3CCOCC3)nc3nnnn34)C2)cc1	20533380	RDARBPLPNUDFFD-UHFFFAOYSA-N	450.572	2.036	0	40	JEAB	
Cn1c(=O)oc2cc(S(=O)(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)ccc21	22903653	CTNVMLVGHNHIBG-UHFFFAOYSA-N	457.464	2.151	0	40	JEAB	
COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3cccs3)N2C)cc1	22922897	RICWMYHJJNQSFR-ZEYPLWLESA-N	456.612	2.226	0	40	JEAB	biogenic,in-vitro
O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	23935714	SNUVNIWOLVKOFN-UHFFFAOYSA-N	484.560	2.321	0	40	JEAB	
O=C(OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1N1CCCC1=O	24507894	WIRDLSOGEHRIMY-UHFFFAOYSA-N	450.495	2.347	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1	38201733	WSXRGPFVROZOCV-DDYRAIOVSA-N	456.955	2.494	0	40	JEAB	
CS(=O)(=O)N1CCC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1	40062149	GLJMRTNUJNQSCG-OAQYLSRUSA-N	459.568	2.064	0	40	JEAB	
Cc1ccnc(NC(=O)C2CCN(C(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)CC2)c1	40150286	ZRBNSDGAHVXLCU-FQEVSTJZSA-N	486.594	2.338	0	40	JEAB	
CCOc1ccccc1N1CCN(CC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)CC1	57289842	KVKOLVUHKSCQCU-LJQANCHMSA-N	477.652	2.485	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H]1CCCO1	101479352	AAVYRFFKXARFRU-DYQZNNLLSA-N	479.643	2.207	0	40	JEAB	
C[C@@H]1[C@@H](NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CCC[C@H]1C	108850074	VXBUDJFHYVFXSF-VKJFTORMSA-N	472.991	2.459	0	40	JEAB	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(C/C=C/Cc3ccccc3OCC(=O)NC2)CC1	257257258	KOTUUNVJCJKKGI-AATRIKPKSA-N	458.584	2.495	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CN(C)C(=O)OC(C)(C)C)CC[C@@H]2Oc2ccccc2)CC1	257330653	XPIJMFVRKPGVIS-UNMCSNQZSA-N	488.629	2.314	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccccc2F)cc1	408617342	ATTIEZZKCSFRKS-UHFFFAOYSA-N	463.575	2.164	0	40	JEAB	
C[C@@H]1CN(C(=O)CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)C[C@@H](C)O1	643575123	BRCJQYCXROIVGX-RTBURBONSA-N	468.554	2.276	0	40	JEAB	
CN1CCN(CC(=O)N2CCC(CCO)CC2)CCOc2ccccc2Oc2ncccc2C1=O	643576080	VPLNOIKNOMGFMP-UHFFFAOYSA-N	482.581	2.261	0	40	JEAB	
COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCC(N)=O)c(OC)c1	2700318	IANLQKNTYCWGFV-NRFANRHFSA-N	464.482	2.087	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCOCC2)ccc1Cl	3318708	VJQRSFDWJMXGPZ-UHFFFAOYSA-N	452.916	2.181	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCN1C(=O)c3ccccc3C1=O)n2C	6134729	GHZWUSHTYKCPFD-UHFFFAOYSA-N	498.561	2.333	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)Nc3c4c(nn3-c3ccc(OC)cc3)CS(=O)(=O)C4)CC2=O)cc1	8910375	XATHVMDYEIWACN-OAHLLOKOSA-N	496.545	2.310	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1	9095913	MCTLBVIDMDORQZ-BBRMVZONSA-N	490.611	2.480	0	40	JEAB	
O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)[C@@H]1CC(=O)N(c2ccccc2)C1	9518007	XTIOMNBNGDMONO-CQSZACIVSA-N	454.483	2.431	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nc(OC)n1	11851901	JVFGPJSQDPNYFH-UHFFFAOYSA-N	468.488	2.235	0	40	JEAB	
COc1ccc([C@H](NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2nccn2C)cc1	12520719	LUIOLNOJPQFAMV-QFIPXVFZSA-N	493.589	2.495	0	40	JEAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O	13165292	CAMAEWFDIXQAAJ-XOBRGWDASA-N	453.465	2.250	0	40	JEAB	
COCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1	13506960	CBEUXDMOXVLXBE-QFIPXVFZSA-N	457.527	2.293	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(N)=O)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1	13593161	IRCZHOFZAFNKAP-OSWMTFESSA-N	484.940	2.465	0	40	JEAB	
CN1C(=O)N(CC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C(=O)C12CCCCC2	14068748	BTTYWNLVNOAPBA-UHFFFAOYSA-N	489.532	2.110	0	40	JEAB	
CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	15958911	NLCRWQGQENCJHE-HOSCZWGSSA-N	480.952	2.483	0	40	JEAB	biogenic
COc1ccc(Cn2c(=O)c3cc4c(=O)n(Cc5ccc(OC)cc5)c(=O)c4cc3c2=O)cc1	16216839	RMUMBVUJNPEFTQ-UHFFFAOYSA-N	456.454	2.026	0	40	JEAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	19529666	ORWYOZASCLGCCB-PDFGSZSQSA-N	468.506	2.484	0	40	JEAB	
CN(C)S(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1	20245289	KQCXIIFBOUKAHZ-UHFFFAOYSA-N	454.955	2.441	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O	20518821	FKWNQOGVFIRNIX-UHFFFAOYSA-N	493.011	2.453	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cccc(NC(=O)C4CC4)c3)CC2)cc1	24111754	RNCZAXVRXWGOMX-UHFFFAOYSA-N	470.551	2.173	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)Nc1c(O)cccc1C(=O)O	31159782	IVYXJYNRIKSGRV-PKOBYXMFSA-N	469.494	2.180	0	40	JEAB	biogenic,in-vitro
O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1	31772961	KCMJDIZLTSMVBZ-INIZCTEOSA-N	494.410	2.211	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@@H](C)[C@@H]4[C@]34C=C[C@H]2O4)cc1	35485205	DHDLGDJICXZNAK-HGBPTRRVSA-N	462.502	2.405	0	40	JEAB	biogenic
Cc1ccc(Cn2c(=O)c3c(N4CCN(C(=O)c5ccco5)CC4)c(C)cnc3n(C)c2=O)cc1	36685809	ZDKWQQXTNMNELH-UHFFFAOYSA-N	473.533	2.316	0	40	JEAB	
O=C(Cn1nc(-c2cccs2)ccc1=O)NCCOc1ccc2nnc(-c3ccccc3)n2n1	56901011	ZRCVOVLVQQPQBP-UHFFFAOYSA-N	473.518	2.272	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3F)CC1)n2Cc1ccccc1F	56952702	VJQDDARUUKRQPS-UHFFFAOYSA-N	466.492	2.072	0	40	JEAB	
COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccc4OC)CC3)nc2N)cc1	67336326	MVHGYCDIRNRQBX-UHFFFAOYSA-N	455.540	2.235	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c[nH]c2c1	217541769	HCNSAQHEJBVFLS-JPMUSVJPSA-N	478.505	2.378	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222818339	OFOFVECIUQFZKY-GOSISDBHSA-N	461.584	2.259	0	40	JEAB	
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)CC1	224792990	KSZIVUNZDAAJOS-UHFFFAOYSA-N	470.639	2.290	0	40	JEAB	
O=C(NCCSc1ncn[nH]1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	226075246	RORHXYUAIFXINJ-UHFFFAOYSA-N	464.400	2.421	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC(=O)O	409214370	XDHDIMCHSMKTNA-CXUHLZMHSA-N	457.414	2.219	0	40	JEAB	
O=C(Cc1cccs1)N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O	514288554	IBPMEIGMWAXHBF-IRFCIJBXSA-N	469.529	2.376	0	40	JEAB	biogenic,in-vitro
CCn1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)c(C)n1	643559095	LSPNZZHVCVHSSO-HNNXBMFYSA-N	475.977	2.414	0	40	JEAB	
CN(CCO)C(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2	643571658	OESCMPPNPAJJOO-UHFFFAOYSA-N	453.583	2.361	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(S(=O)(=O)C1CCOCC1)CC2	1549168824	ZKIICKRAFDMEJM-NRFANRHFSA-N	477.627	2.066	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)cc1	647740	ACWDUTZCEMYDLB-UHFFFAOYSA-N	454.570	2.179	0	40	JEAB	
Cc1cc2cc(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(=O)[nH]c2cc1C	927089	IUGVYBWXQMCOHW-UHFFFAOYSA-N	453.591	2.221	0	40	JEAB	
COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccnc2)cc(OC)c1OC	1006981	WHJGKYMUZBYMGY-DOXZYTNZSA-N	455.389	2.211	0	40	JEAB	
CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12	2214344	YJFLEFOMTOTRMU-RUZDIDTESA-N	486.521	2.213	0	40	JEAB	
COc1ccc(C=O)cc1Cn1c(=O)n(CCC(=O)NCc2ccco2)c(=O)c2sccc21	2687541	AOTKMWNFJKEROP-UHFFFAOYSA-N	467.503	2.394	0	40	JEAB	
C[C@@H](C(=O)NCCS(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	3104406	ZQNMIIYXPCSVLO-ZDUSSCGKSA-N	460.371	2.201	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C/c3cccc(O)c3)c2=O)=N[C@H]1c1ccc(O)c(OC)c1	4461427	ACXANHGQWKOWFJ-MRCZTLKWSA-N	466.515	2.327	0	40	JEAB	
COc1cccc(CN2C(=O)[C@@H]3CCCN3c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1	8666768	HGRPJYYXRSNRHU-NRFANRHFSA-N	457.552	2.232	0	40	JEAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Nc1ccccc1	8776447	JGJSQTUUHYOAIJ-UHFFFAOYSA-N	450.948	2.385	0	40	JEAB	
C[C@H](NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccco1	9336631	RTLFVMRICQJJIO-AWEZNQCLSA-N	478.552	2.320	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	9436002	GJVLQLSAIGUKCK-HMEHKCSNSA-N	492.509	2.256	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)cc2)sc(C)c1C	9439607	DFJZCPGQUNAFFQ-UHFFFAOYSA-N	472.516	2.141	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(N2CCCC2=O)cc1	9581827	QYHZLUWOFIDCFJ-UHFFFAOYSA-N	471.579	2.083	0	40	JEAB	
COc1ccc(Cn2nnnc2SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	10026941	INMMTUPJRPSIRL-UHFFFAOYSA-N	473.580	2.490	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)[C@@H]1CCCCN1S(C)(=O)=O	12816804	JDRAEWRZTSGJEC-SFHVURJKSA-N	473.617	2.013	0	40	JEAB	
CCCCN(C(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12853700	UDLSEKVTSOSOAW-LJQANCHMSA-N	469.586	2.409	0	40	JEAB	
COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)CC1=O	12943563	YEBLPOKAYIXJOD-ZDUSSCGKSA-N	478.910	2.089	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1	13134593	OLEDSYLXIKKDSR-UHFFFAOYSA-N	456.495	2.442	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)C(C)C)cc1	13502997	FFXVZGYEEATNFO-NZQKXSOJSA-N	495.642	2.065	0	40	JEAB	
NC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc2O1	14170651	QPTOEVZHKXXNRH-HSZRJFAPSA-N	483.590	2.246	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	14180964	GPJXYNGQMDEFHI-FQEVSTJZSA-N	458.536	2.456	0	40	JEAB	
NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16011466	UCWNZINQGKHXGV-NZQNYPKQSA-N	487.343	2.180	0	40	JEAB	
O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1	17179200	IGSADEVTSDQFTB-UHFFFAOYSA-N	454.508	2.151	0	40	JEAB	
COC(=O)Cn1c(S[C@H](C)C(=O)NC(=O)NCc2ccccc2)nc2ccccc2c1=O	18592702	JBHBMAQZZVLQOU-CQSZACIVSA-N	454.508	2.076	0	40	JEAB	
CC(C)(CNC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCOCC1	19795673	WJHLOYHWHSYXMU-GOSISDBHSA-N	481.018	2.404	0	40	JEAB	
CCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(C)c1	19929922	SHKMEPOFZWDJIB-UHFFFAOYSA-N	480.539	2.457	0	40	JEAB	
O=c1c2ccccc2sn1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	23873001	SFJMFUCPUKCCHT-UHFFFAOYSA-N	461.565	2.188	0	40	JEAB	
O=C(Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCC3)N1CCc2ccccc21	23881756	XSTUABGDEWDBBN-UHFFFAOYSA-N	450.564	2.368	0	40	JEAB	
COC(=O)[C@@H](CN1CCN(c2cccc(Cl)c2)CC1)[C@](O)(c1nccn1C)C(F)(F)F	24927046	YBIDJFBTGSKJKK-APWZRJJASA-N	460.884	2.435	0	40	JEAB	
CC[C@@H](CNC(=O)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1)c1ccccc1	27014465	NGKPKWFRPBYEAP-LPHOPBHVSA-N	450.582	2.076	0	40	JEAB	
CCn1nc(C(C)C)cc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	31812555	RMPMBDNPPHCPRA-UHFFFAOYSA-N	462.572	2.334	0	40	JEAB	
CC(C)CN1CCO[C@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)C1	32268064	WDIPWTFMZXWCTK-MJGOQNOKSA-N	490.464	2.225	0	40	JEAB	
O=C1CN(C(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccccc2N1	35973906	UOVWPVKRHWAFAH-UHFFFAOYSA-N	464.547	2.131	0	40	JEAB	
COc1cc(CNC(=O)[C@@H]2CS[C@]3(C)CSCC(=O)N23)ccc1OC[C@@H]1CCCO1	40150399	BTNKFLGJVUWMQK-CKJXQJPGSA-N	452.598	2.276	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl	48331883	FJHLUSPFTNALMZ-JTQLQIEISA-N	450.300	2.447	0	40	JEAB	
CCOC(=O)[C@@H]1[C@H](c2ccccc2I)NC(=O)N[C@]1(O)C(F)(F)F	57531235	PREGPYDFWYVQHQ-OUJBWJOFSA-N	458.174	2.075	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	100902100	UEOITCYHVGYOKV-KDJIWRLRSA-N	456.545	2.383	0	40	JEAB	
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(C2COC2)C3)cc1	117249555	RGJOJUGRHPQXGF-MRXNPFEDSA-N	452.559	2.267	0	40	JEAB	in-vitro
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222840219	LVBDFVZOGZISIQ-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	223076643	LORGFBCFJWTPKY-MRXNPFEDSA-N	487.578	2.172	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225421883	ABAYICAHZZEYJG-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)cc1	408625493	STEJARQPBLTWFJ-UHFFFAOYSA-N	450.557	2.472	0	40	JEAB	
COCCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	409117069	QAWODNRAQSJGEY-UHFFFAOYSA-N	474.320	2.249	0	40	JEAB	
O=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCOCCOCCOCCOCC1	584906321	ZJQFVWDRRAXNMW-UHFFFAOYSA-N	482.533	2.005	0	40	JEAB	
CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N(C)C[C@H](O)CO)ccc21	643575923	RAXHINPVFDAHCH-DEOSSOPVSA-N	475.630	2.410	0	40	JEAB	
O=C(CCC1CCCCC1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1	1873879	JPSKBQFTRXMEMV-FQEVSTJZSA-N	468.432	2.364	0	40	JEAB	
C[C@@H]1C[C@@H](C(F)(F)F)n2ncc(CNC(=O)c3c(I)cnn3C)c2N1	2787427	BNYOPLJQIVCQJF-XCBNKYQSSA-N	468.221	2.459	0	40	JEAB	
O=C(NC[C@H]1COc2ccccc2O1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	8771736	JYPDBFGYJZDFFW-AWEZNQCLSA-N	462.432	2.316	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)Nc3c4c(nn3-c3ccccc3)CS(=O)(=O)C4)CC2=O)cc1	8910116	KEDQLYHAXLIBGR-OAHLLOKOSA-N	466.519	2.301	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O	9217865	KEPZJGQPOYFSEF-RUZDIDTESA-N	460.538	2.419	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1	9257603	FYTZEXDULUWUSK-UHFFFAOYSA-N	470.595	2.222	0	40	JEAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	9257981	VIPJHKFZNGEIFB-GOSISDBHSA-N	487.607	2.287	0	40	JEAB	
O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccco1	9284507	UYDYPIXLUXSHIN-UHFFFAOYSA-N	472.475	2.325	0	40	JEAB	
CSCC[C@H](C(=O)OCC(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O	9439698	UQBLNMNGBADMBE-MRXNPFEDSA-N	456.476	2.315	0	40	JEAB	
CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1-c1cccs1	9491938	HEVSSOWSRCUXFK-UHFFFAOYSA-N	482.591	2.492	0	40	JEAB	
Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NC[C@H]4CCCO4)s3)CC2=O)cc1	9517915	JIFKKJZKFBQWER-GOEBONIOSA-N	475.596	2.225	0	40	JEAB	
COc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)cc1	9745459	CJHHHXVOYDJHPE-GOSISDBHSA-N	475.567	2.392	0	40	JEAB	
CC1CCN(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1	10070779	OEHRTBKVFZFIQT-SFHVURJKSA-N	494.610	2.439	0	40	JEAB	
COc1cc(OC)c(C2=CCN(C(=O)Cc3c(C)nc4nc(N)nn4c3C)CC2)c(OC)c1	11918820	ONCRBCHKIMTGRP-UHFFFAOYSA-N	452.515	2.208	0	40	JEAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1	12540407	DMCVIOZMTWYPAX-UHFFFAOYSA-N	489.557	2.271	0	40	JEAB	
COc1ccc(-n2c(=O)c(CCC(=O)O[C@H](C)C(=O)N3CCOCC3)nc3ccccc32)cc1	12796365	NRXGISSQORRYAL-QGZVFWFLSA-N	465.506	2.117	0	40	JEAB	
CSc1nc2nc(C)c(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)n2n1	13109938	HCISMQQBLKBFQI-UHFFFAOYSA-N	454.556	2.079	0	40	JEAB	
COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=S)Nc4ccccc4)CN32)cc1	15707757	OINYNTATJBJPJV-VWPQPMDRSA-N	481.622	2.020	0	40	JEAB	biogenic,in-vitro
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2c1CCC2	15822835	ZQJXOHRLRXMKSH-UHFFFAOYSA-N	495.623	2.132	0	40	JEAB	
COc1ccc(OC)c(CCNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)c1	15858246	GVAUJGLKUWRQRW-UHFFFAOYSA-N	452.916	2.396	0	40	JEAB	
CCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1)[C@H]1CCS(=O)(=O)C1	15971920	FOJHOBQUSLDKKO-UXLLHSPISA-N	493.047	2.177	0	40	JEAB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)n1	16751824	JJQFTDGXPXZIKJ-SNVBAGLBSA-N	484.987	2.245	0	40	JEAB	
Cc1cccc(-c2nnc(SCC(=O)N(C)C[C@@H]3COc4ccccc4O3)n2CC(N)=O)c1	16929080	ZFJIPEIQBFODPK-QGZVFWFLSA-N	467.551	2.129	0	40	JEAB	
COCCCN(C(=O)CCOc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21054964	NKQAMCOLHXEACC-UHFFFAOYSA-N	466.538	2.314	0	40	JEAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C	25686563	SBJSANMGKZBMKO-UHFFFAOYSA-N	487.534	2.390	0	40	JEAB	
NC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)CC1	26109689	MUPCELPOEZXAJM-CQSZACIVSA-N	462.399	2.259	0	40	JEAB	
O=C1NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@H]32)C(=O)N1Cc1ccccc1	36384079	UPCWTKFZPOUPRG-AFMDSPMNSA-N	471.517	2.265	0	40	JEAB	
C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)O	38143725	IJRBORPEVKCEQD-HMLPSTOBSA-N	494.669	2.100	0	40	JEAB	biogenic,in-vitro
CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCN2CCCC2)cn3C2CC2)CC1	57476750	QBZZMOVAERZCES-UHFFFAOYSA-N	455.578	2.443	0	40	JEAB	
COc1ccc(CC(=O)Nc2ccc([C@H]3OCC(=O)N(C4CCOCC4)[C@@H]3CO)cc2)cc1	72321534	AKRQBMIPAGBFOJ-RCZVLFRGSA-N	454.523	2.316	0	40	JEAB	biogenic,in-vitro
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3COCC(=O)N3Cc3ccccc3)cc2)nc(C)n1	77197614	JHOUKUWNKKPBOE-NRFANRHFSA-N	495.561	2.260	0	40	JEAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(NC(C)=O)ccc21	100873078	UZPJLYIKIJBLKZ-LNVKXUELSA-N	476.580	2.299	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(S(N)(=O)=O)ccc21	100876600	OZQZMEMEBWWZGY-JZJYNLBNSA-N	484.353	2.027	0	40	JEAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCOCC2)cc1	224278526	ACYAOOMOPIIQCM-UHFFFAOYSA-N	473.595	2.112	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225478565	YILIHHQOSHXEKE-HNNXBMFYSA-N	482.400	2.378	0	40	JEAB	
CCC(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)s1	225721291	VKNXHNPJUZFHPC-UHFFFAOYSA-N	473.334	2.178	0	40	JEAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225731204	PAAIEMIDKMCKSW-FQEVSTJZSA-N	471.579	2.472	0	40	JEAB	
COc1ccc(C)cc1NC(=O)CN1[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]1c1ccccc1	257325109	WRMWTGXZVZNVIM-HFMPRLQTSA-N	452.555	2.351	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409253887	YLLZMJYPUAPUKK-HNNXBMFYSA-N	465.959	2.080	0	40	JEAB	
COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccccc2Cl)(C(F)(F)F)C(=O)N3)cc1	1887522	SHYBMGAMYPXAGA-FQEVSTJZSA-N	494.813	2.328	0	40	JEAB	
CCC[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	4355817	WEKOQKBWFZBHTC-GHTZIAJQSA-N	495.573	2.190	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1	8601369	MFFMRMPVNKICLC-OAQYLSRUSA-N	474.510	2.417	0	40	JEAB	
O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C(=O)c2ccco2)CC1	8661803	CMNHFGGWVZXWEP-UHFFFAOYSA-N	470.507	2.146	0	40	JEAB	
Cc1cn2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc2n1-c1ccccc1OCC(N)=O	8706572	QIMUUJHNEYCOCV-UHFFFAOYSA-N	492.923	2.013	0	40	JEAB	
O=C(CN1C(=O)N[C@H](Cc2ccccc2)C1=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	9245315	WLZWPEZWXDEZDK-LJQANCHMSA-N	490.969	2.226	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3ccccc3OC)CC2)cc1	9410637	HQOSXSNZKVMTSQ-UHFFFAOYSA-N	475.567	2.250	0	40	JEAB	
O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1	9439825	JMLRNILPSRXFEP-UHFFFAOYSA-N	450.494	2.330	0	40	JEAB	
CN1CCC2(CC1)C[C@@H](NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)c1ccccc1O2	9465021	CHZYMEFMQFXKCP-JOCHJYFZSA-N	485.606	2.426	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	9465141	QVKRKKDLWHVZQO-KRWDZBQOSA-N	473.551	2.115	0	40	JEAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1OC	9493571	GADLPLOJYMDTMA-UHFFFAOYSA-N	498.985	2.116	0	40	JEAB	
CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)[C@@H]1CCS(=O)(=O)C1	9689774	DNJUTNFPHVRWJQ-CQSZACIVSA-N	461.540	2.262	0	40	JEAB	
O=C(Nc1ccccc1)C1CCN(C(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9739385	LHAMVRMMTTXUIR-UHFFFAOYSA-N	473.551	2.004	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F	12472634	HKYXIUVWEAZGBI-NSHDSACASA-N	459.478	2.454	0	40	JEAB	
COCCOc1cc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)c(C(=O)O)cc1OC	12525870	BGPBQKQDEJWVQD-UHFFFAOYSA-N	453.469	2.314	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1	12749797	DIJIDNMWOUPSLQ-FQEVSTJZSA-N	487.578	2.192	0	40	JEAB	
COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1	13016511	HDSPDCZNDWXHEW-NBGIEHNGSA-N	499.589	2.159	0	40	JEAB	
O=C(CN1CCC([C@H](O)c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	14246063	WHPDFDRRTBTPDD-HHHXNRCGSA-N	497.661	2.454	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	19817832	GCAWVFFKNOWVOE-DHIUTWEWSA-N	496.564	2.241	0	40	JEAB	
C[C@H](CC(=O)NCCCN1CCOCC1)CC(=O)N1CCN(c2cccc(Cl)c2)CC1	19831943	ZYPMIDVQHNVJHL-LJQANCHMSA-N	451.011	2.243	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1=O	22087285	NHABPEDLUFKJCG-JOCHJYFZSA-N	484.559	2.339	0	40	JEAB	
O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCCC1	22799124	NKKJXKLSMKBEQP-UHFFFAOYSA-N	467.536	2.484	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1	23845397	CPCADGBRWQTAGB-QHCPKHFHSA-N	474.464	2.461	0	40	JEAB	
Cc1cccc2c(=O)n(CCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cnc12	24689486	OLQMDZSOSVMYEY-UHFFFAOYSA-N	470.551	2.145	0	40	JEAB	
CCn1c(=O)[nH]c(=O)c2cc(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)cnc21	24861599	QTRKDHGQNUELIB-UHFFFAOYSA-N	450.282	2.122	0	40	JEAB	
O=C(NCc1ccc(Cn2cncn2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	32868942	LVOBCYSJINGGHF-FQEVSTJZSA-N	459.959	2.449	0	40	JEAB	
O=C(NCCOc1ccccc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1	77200682	JVUIOAFJWFTOHH-UHFFFAOYSA-N	451.570	2.350	0	40	JEAB	
O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O	96859848	HVGKIKKAUVVNLH-DTQAZKPQSA-N	474.514	2.233	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(S(N)(=O)=O)ccc21	100877715	PPCZZUIJTIOROQ-QOCHGBHMSA-N	476.561	2.264	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccnc2)c2sc(=O)[nH]c2S[C@@H]31	100901988	KTTHAKJMLPSJHY-PBEUZJTRSA-N	471.560	2.170	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222957795	WCHHIKIEAOIEMY-LJQANCHMSA-N	457.552	2.165	0	40	JEAB	
Cc1nn(C)cc1NC(=O)CN1CCN(Cc2ccccc2)C[C@@H](Cc2cc(N(C)C)ncn2)C1	257279506	OGYJALPPLZAXGT-JOCHJYFZSA-N	476.629	2.200	0	40	JEAB	
O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4cccnc4)C[C@@H]13)O2	514287579	NQASWAUFPUPMTE-FUDKSRODSA-N	464.566	2.245	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@@](O)(COc2cccc(F)c2)C1	585282127	HDDDSQHKAOLOAO-MHZLTWQESA-N	485.600	2.440	0	40	JEAB	
O=C(NCC1CC1)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)COc2cc(F)ccc2F)C1	2055785146	NRFALXZBEZEZAL-HSZRJFAPSA-N	459.497	2.330	0	40	JEAB	
CC(C)=Cc1cc(C(=O)NCCNC(=O)c2cc(C=C(C)C)nc(NC#N)n2)nc(NC#N)n1	1620588	VWETZVMJZWDUPX-UHFFFAOYSA-N	460.502	2.059	0	40	JEAB	
Cc1cc(NC(=O)Cn2c(=O)c3c(ncn3CCC(C)C)n(Cc3ccccc3)c2=O)no1	2622579	MSTFEAFZKGELLS-UHFFFAOYSA-N	450.499	2.389	0	40	JEAB	
COc1ccc(C(C)=O)cc1COC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Br)cc1	3342324	HNASCFWUWMZAFR-KRWDZBQOSA-N	486.340	2.043	0	40	JEAB	
Cc1occc1-c1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C	3379163	ZCBSFKOFLAEGIA-UHFFFAOYSA-N	462.553	2.379	0	40	JEAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C)C(=O)O)CC1	8790303	AAMBWUDHMWGQJO-LMPOIIKSSA-N	459.609	2.145	0	40	JEAB	biogenic
CCCCn1c(N)c(N(C)C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(=O)[nH]c1=O	9245055	CGUWMRNPDPEONZ-UHFFFAOYSA-N	459.510	2.443	0	40	JEAB	
O=c1/c(=C\c2ccc(I)o2)sc2n1CN(c1cccc(F)c1)CN=2	9315417	RMBTXYQMSODKMN-NTUHNPAUSA-N	455.252	2.130	0	40	JEAB	
Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O	9465678	IXDVETQDNRXORE-UHFFFAOYSA-N	484.509	2.009	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2CCc1ccccc1	9714498	LIRZHPOMKBAJQD-UHFFFAOYSA-N	458.566	2.031	0	40	JEAB	
O=C(CSc1nc(Cc2cccs2)n[nH]1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	10634460	HWSFZEHJCFIZGO-UHFFFAOYSA-N	499.590	2.360	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)NC[C@H]1COc2ccccc2O1	12534496	FTPIWXOFTURFFY-SFHVURJKSA-N	467.551	2.152	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccccc2Cl)C1=O	12987446	LOZATVZNFGHWKZ-OAQYLSRUSA-N	478.958	2.304	0	40	JEAB	
CC(C)CN(C(=O)CSc1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	13110041	JFDLRLDCFGUTBG-UHFFFAOYSA-N	462.572	2.327	0	40	JEAB	
C[C@H](NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCO2	13120526	IRVXLHFVSPNDLA-MXHVWWQHSA-N	457.552	2.211	0	40	JEAB	
O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1	13503225	MMLXAGUPWBYPCW-UHFFFAOYSA-N	465.915	2.150	0	40	JEAB	
CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1	14186214	FIQBSAZBESCWTE-UHFFFAOYSA-N	494.591	2.040	0	40	JEAB	
COc1ccc(Cl)cc1C(=O)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1	15941543	WXYIWNYYRHSRIT-UHFFFAOYSA-N	455.939	2.370	0	40	JEAB	
Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3cc(C)on3)n2)no1	16860384	XWHUTWFBGULVIO-CHWSQXEVSA-N	471.426	2.042	0	40	JEAB	
Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1	19822652	ZUIBUELLUMARPY-NRFANRHFSA-N	458.628	2.414	0	40	JEAB	
CCOC(=O)N1CCN([C@@H](c2ccccc2OC)c2c(O)cc(C)n(CCOC)c2=O)CC1	22697614	IRQCTOODRZHAJR-QFIPXVFZSA-N	459.543	2.381	0	40	JEAB	
O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(CCOCCO)CC1	32104281	CXVIKDYTAQTFAT-DEOSSOPVSA-N	453.539	2.499	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	32983297	AMZIGMCLCHLJMF-RBBKRZOGSA-N	487.503	2.230	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(OCC)cc4)c(=O)c3s2)C1	33141204	CPYBZTWIHHKPIR-HNNXBMFYSA-N	484.582	2.243	0	40	JEAB	
COc1ccccc1N1C[C@H](C(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)CC1=O	33498777	XDNLJYGEBKLQEH-YDDPGSGASA-N	466.519	2.296	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@H](c3ccco3)N3CCCCC3)CC2)cc1	36396462	LSFFVFAHRDEPIG-JOCHJYFZSA-N	474.627	2.238	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)Oc2ccc(Cl)cc21	38831893	GUPXWDKHXJEMLJ-OAQYLSRUSA-N	479.986	2.016	0	40	JEAB	
CC[C@@H](C)n1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3OC)CC2)c1=O	44840005	AUVOFLLVYXWZFX-GOSISDBHSA-N	450.539	2.492	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(Cn2c(CN3CCOCC3)nc3ccccc3c2=O)n1	83827776	FLEMZMGWPMWULN-UHFFFAOYSA-N	472.553	2.350	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3	245229524	AHRVUJMZKAJYSS-ZCWWKMMNSA-N	467.566	2.260	0	40	JEAB	
CN(C[C@@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(OCC(=O)O)cc1	257208137	BKXDKDPUWSEPHH-DEOSSOPVSA-N	450.495	2.197	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)cc(C(=O)OC)c1	408610381	TXNJGEXXKUHLIM-NSHDSACASA-N	484.914	2.227	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)c(Cl)c2)cc1	408637293	ZQRXRZFEWBQJAR-UHFFFAOYSA-N	498.001	2.367	0	40	JEAB	
CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1	408659951	UAYHYGPIHFHZMD-AWEZNQCLSA-N	459.886	2.414	0	40	JEAB	
Cc1c(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C	408703213	DZZFJJQORWIPEN-MRXNPFEDSA-N	486.550	2.049	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCCCC1)OCCO3	6445235	CBCGIPGYZBYNEK-HRAATJIYSA-N	452.515	2.040	0	40	JEAB	
COc1ccc(C(C)=O)cc1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	9128276	XLNHJWTVVZHIFK-UHFFFAOYSA-N	451.472	2.415	0	40	JEAB	
O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	9377623	LYOYBUBWPRYGAO-INIZCTEOSA-N	462.506	2.317	0	40	JEAB	
O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC1CC1	9390453	JKOOBKJPDBHHBA-NRFANRHFSA-N	485.562	2.304	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)NC1(c3noc(C)n3)CCCCC1)c(=O)n2Cc1ccccc1	9459830	DUBGTAMXLUDJBY-UHFFFAOYSA-N	491.552	2.095	0	40	JEAB	
O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CCN(Cc2ccccc2)CC1	9478746	UIGDGSZKCWGNNQ-UHFFFAOYSA-N	488.629	2.303	0	40	JEAB	
COc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1	9670017	SOPWRQBOISLWEF-UHFFFAOYSA-N	459.524	2.095	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCCO5)[C@H]3C2=O)cc1Cl	9675045	UMSJRBQQKVNGTC-RBUKOAKNSA-N	471.857	2.052	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)NC(=O)N[C@@H]1c1ccccc1	9797975	SYTBENKWBFTXBD-GHTZIAJQSA-N	465.462	2.191	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)cc1	10314167	ODSTYBQMTQMPIS-UHFFFAOYSA-N	480.612	2.253	0	40	JEAB	
Cc1ccc(CN2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)CC2=O)cc1	12552755	REYVMBZIUNYZIH-SFHVURJKSA-N	477.533	2.155	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)CC1	12934055	FJNDWCPWUFZFGC-UHFFFAOYSA-N	459.515	2.103	0	40	JEAB	
O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	12936335	NCOPVVFOJVIFPK-HSZRJFAPSA-N	488.997	2.387	0	40	JEAB	
O=C(NC[C@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13128850	FVSKLRLFSAUGSL-SFHVURJKSA-N	488.562	2.205	0	40	JEAB	
CN(C)CCCNC(=O)/C(=C/c1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccccc1	13727764	JGNJZYDXUQSHRN-XLNRJJMWSA-N	497.621	2.135	0	40	JEAB	
NC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc2O1	14170649	QPTOEVZHKXXNRH-QHCPKHFHSA-N	483.590	2.246	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC(C)C)c1ccc2c(c1)OCCO2	14399914	WNBYCGJPLWZIKZ-UHFFFAOYSA-N	461.540	2.391	0	40	JEAB	
COc1cccc(CN(C)[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1OC	16620896	JDTZOIAZNNDIHR-GOSISDBHSA-N	491.610	2.492	0	40	JEAB	
Cc1ccc([C@@H](CN2CCOCC2)NC(=O)CNC(=O)c2ccc(Br)o2)cc1	16829276	LJKBSOPPXXLTFN-MRXNPFEDSA-N	450.333	2.270	0	40	JEAB	
COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2C)cc1	17135967	KHWCANWEESOUDV-UHFFFAOYSA-N	478.534	2.283	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCCc3ccc(OC(F)F)cc3)CC2)C1	23257916	GNZUSJVHBMJFFA-RTBURBONSA-N	466.573	2.069	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C	25702501	FMWXEXRVSVATDR-XJKSGUPXSA-N	450.532	2.118	0	40	JEAB	
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)n1	31712059	ALXSNSRSELPUFY-VWLOTQADSA-N	473.537	2.482	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCC(O)CC2)cc1	57589626	VJGBLRHOBFQMSR-QHCPKHFHSA-N	460.538	2.426	0	40	JEAB	
C[C@@H](OC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	104244178	DFRIGQFLCYNRJR-OWSLCNJRSA-N	450.557	2.404	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222473165	PZDOAGNDSFVTJI-SFHVURJKSA-N	489.594	2.433	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(OC)cccc3OC)C2)c1	222567152	VEWQRIWYWMKMGL-MRXNPFEDSA-N	478.567	2.438	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223386919	UDIWSOGLCLKUEO-OAQYLSRUSA-N	461.584	2.323	0	40	JEAB	
CCOCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	409388674	NDPYAASENAUICP-UHFFFAOYSA-N	450.557	2.438	0	40	JEAB	
COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCOCC1)CC2=O	958317660	AQTNZCGZFFUZEC-VXKWHMMOSA-N	485.625	2.234	0	40	JEAB	
CC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(Cc1ccncc1C)CC3	1848354595	STLRBUJSICJUAG-XZOQPEGZSA-N	469.630	2.016	0	40	JEAB	
COc1ccc(/C=c2\sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc1OC	2321622	MDXZHIKGPJWHCL-NVMNQCDNSA-N	455.492	2.409	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2nc(C)no2)c(=O)c2ccccc21	8593622	PAVUKLLYZSLADH-UHFFFAOYSA-N	455.858	2.204	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O	8880761	VIVVRETYRNFHBN-AREMUKBSSA-N	473.533	2.394	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C(=O)N1CCCCC1	9191858	VGMDXEIVBRYSJL-UHFFFAOYSA-N	458.540	2.313	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	9332701	RTUGCUGIZCZLPG-PMACEKPBSA-N	480.546	2.277	0	40	JEAB	biogenic
O=C(c1ccco1)N1CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)CC1	9477827	BTONEKYNLCGUCS-UHFFFAOYSA-N	482.356	2.081	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCc2ccc(F)cc2)c1	9807198	HKWBVEQBGQEJMH-FQEVSTJZSA-N	461.559	2.071	0	40	JEAB	
O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(C2CCCCC2)CC1	9860381	FNSUMAKNBWNIDW-WOJBJXKFSA-N	462.641	2.457	0	40	JEAB	
CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)NC[C@@H]2CCCO2)C(=O)N(C)C1=O	9974001	ZLQKLGHHIRAJCN-AWEZNQCLSA-N	466.947	2.042	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)c1	12689247	NYWPWHUPSOGMDC-FQEVSTJZSA-N	453.520	2.266	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1cccs1	12720190	VPVWWDJEZHTYND-KZULUSFZSA-N	483.502	2.147	0	40	JEAB	
O=C(NC1CC1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	13623815	RIVXPYXRUBIGLG-KNQAVFIVSA-N	455.580	2.093	0	40	JEAB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1c(C)nc2nc(SC)nn2c1C	14239608	BKXRGKOZLDZDSS-UHFFFAOYSA-N	481.582	2.307	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCC2)CC1	19527952	MQINSPDYURCMKH-OAQYLSRUSA-N	451.531	2.085	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1	22384117	RZBLZLLCHYFANG-UHFFFAOYSA-N	474.583	2.240	0	40	JEAB	
COc1ccc([C@H](CNC(=O)Cc2c(C)nc3nc(SC)nn3c2C)N2CCOCC2)cc1	23995177	FLTPRCVROVEYRA-FQEVSTJZSA-N	470.599	2.204	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)CC1)N1CCCC1	25197370	YLFQWVQFBAVIIB-UHFFFAOYSA-N	474.558	2.007	0	40	JEAB	
Cc1ccc([C@](O)(CCNC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)C(F)(F)F)o1	62637780	USUNBWXYOQRTBG-QGZVFWFLSA-N	470.416	2.491	0	40	JEAB	
CC(C)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC1CCCC1	85420701	PFUGOFJWKPCKTO-OXJNMPFZSA-N	453.580	2.426	0	40	JEAB	
O=C(NCCCN1CCOCC1)c1ccc2ccc(N3CCN(Cc4cccnc4)CC3)n2c1	96038404	UMMMNOIBUTVYFI-UHFFFAOYSA-N	462.598	2.109	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222982665	ANNTULJTITVRBD-OAQYLSRUSA-N	461.584	2.323	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223045439	KOAAZOAJPIYHQE-NRFANRHFSA-N	478.590	2.300	0	40	JEAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1	223699418	ZWDATFPUZNOQFG-LJQANCHMSA-N	478.523	2.452	0	40	JEAB	
CS(=O)(=O)Nc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224376305	XSAFPPUBKIANSQ-UHFFFAOYSA-N	481.596	2.042	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224529860	HAEKDMHUBGPRAQ-JOCHJYFZSA-N	491.610	2.413	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224867463	PMLMBMOCKCPQRC-GOSISDBHSA-N	478.590	2.382	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1ncn[nH]1)Cc1ccccc1	226045552	FDDKEPHQXVHJPI-UHFFFAOYSA-N	475.596	2.221	0	40	JEAB	
CN1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](O)[C@H](N5CCN(C)CC5)C[C@H]43)C[C@H]2O)CC1	253501284	RKCQYHLOQCFYLT-FNMCCJOISA-N	488.761	2.203	0	40	JEAB	
Cc1nc(O)nc(O)c1CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)COc2ccccc2)CC1	257271984	NAPJUNKOCVHFGG-OAQYLSRUSA-N	468.554	2.437	0	40	JEAB	
CCN1CCN(CC(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)CC1	643561397	JFJHWVXTBAEZKG-HHHXNRCGSA-N	470.658	2.497	0	40	JEAB	
Cc1nn(C)c(C)c1CN1CCCCCc2cc(C(=O)N(C)C)ccc2OC[C@@H](O)[C@@H](O)CC1	1615121104	MHFNHUHLROMYLL-BJKOFHAPSA-N	472.630	2.458	0	40	JEAB	
CC(=O)c1cc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)n[nH]1	2055785482	LMTYMHFEXBCBJS-CPJSRVTESA-N	459.506	2.045	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(c2ncccn2)CC1	1345799	YQAIJAIHGQFCME-UHFFFAOYSA-N	465.579	2.379	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccc(F)cc2)CC1	2710173	SWBXCOQXXNTROX-UHFFFAOYSA-N	467.950	2.462	0	40	JEAB	
CCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)ccc1OCC(=O)N1CCOCC1	8685047	LUEPQXMHJSKMCU-UHFFFAOYSA-N	477.901	2.167	0	40	JEAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccn(C)n3)c2)c(=O)n(-c2ccccc2)n1C	9254922	INRYREXNPRDMJY-UHFFFAOYSA-N	480.550	2.295	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c1C	9392466	YHLHDGRXDFOOKP-UHFFFAOYSA-N	473.473	2.372	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c(=O)n(C)c1=O	9491480	QLXSEUFGXMPKDS-ZDUSSCGKSA-N	490.611	2.013	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N(C)Cc3nnc4n3CCCCC4)c2c1	9910163	RJDHVYKIBYZNHR-UHFFFAOYSA-N	486.598	2.149	0	40	JEAB	
COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NCc2cccc(NS(C)(=O)=O)c2)C(C)C)c1	10547638	NIDHMVVHUSZWAG-HXUWFJFHSA-N	463.556	2.146	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3cnn(-c4ccccc4)c3)CC2)cc1	12943503	XIDNXGCAFONYTA-UHFFFAOYSA-N	481.578	2.343	0	40	JEAB	
C[C@H]1CN(C(=O)CSc2ccccc2C(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)C[C@H](C)O1	13134076	KKMXPFOYQISHQH-BDXSIMOUSA-N	464.584	2.207	0	40	JEAB	
O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)NCCc1c[nH]c2ccccc12	13629630	BJAGHNWIGCRLRX-HXUWFJFHSA-N	482.606	2.434	0	40	JEAB	
COC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@]12C(=O)Nc1ccc(Br)cc12	13756455	WHIWXJOLCCHHNG-LJQANCHMSA-N	451.273	2.238	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1	14933759	WAFDWYKPPQYRSU-FQEVSTJZSA-N	472.567	2.283	0	40	JEAB	
COc1cccc(-n2c(S[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1	15819286	ANMIPBWOVBZPAK-CABCVRRESA-N	473.576	2.178	0	40	JEAB	
COCc1cnc2c(c1SCC(=O)Nc1cc(Cl)ccc1OC)c(=O)n(C)c(=O)n2C	15883822	OWFMKDCGBBKWIR-UHFFFAOYSA-N	464.931	2.171	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(F)cc1	20674664	FZVMLWMHNQFCHR-YADHBBJMSA-N	482.512	2.078	0	40	JEAB	
CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1	20803136	PTBJTWLUZXRKGB-DEOSSOPVSA-N	495.599	2.427	0	40	JEAB	
CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1	22909026	HWLVACLZLUUZEN-UHFFFAOYSA-N	470.595	2.388	0	40	JEAB	
COc1ccc(CCn2c(C)cc(C(=O)CN3CCN(CC(=O)N4CCOCC4)CC3)c2C)cc1	23257361	MCNPYRPOLSJLRM-UHFFFAOYSA-N	482.625	2.015	0	40	JEAB	
C[C@]1(CSc2ccccc2C(=O)NCc2ccccc2CN2CCOCC2)NC(=O)NC1=O	23865239	WIEXOXJSPZAIIB-XMMPIXPASA-N	468.579	2.139	0	40	JEAB	
CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CCOc2ccc(S(=O)(=O)N(C)C)cc2)C1=O	25043286	GORHOZLTDBRMCE-JOCHJYFZSA-N	461.540	2.182	0	40	JEAB	
CSc1nc2nc(C)c(CCC(=O)NC[C@@H](c3ccc(C)o3)N3CCOCC3)c(C)n2n1	25157063	NCBCNQIIFOYAHF-SFHVURJKSA-N	458.588	2.487	0	40	JEAB	
O=C(NCc1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1)c1ccccc1F	32579287	QGVDSXXMBBEZLI-UHFFFAOYSA-N	455.515	2.287	0	40	JEAB	
O=C(Cn1c(=O)c(C(F)(F)F)nc2ccccc21)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	32876039	YNTKBQGMGXIMHT-UHFFFAOYSA-N	498.458	2.088	0	40	JEAB	
CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)[C@]12C(=O)N(C(C)=O)c1ccccc12	39431425	JWDVQLZNYUEUPA-VWLOTQADSA-N	458.474	2.486	0	40	JEAB	
COc1ccccc1N1CCN(C[C@@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)O)CC1	71282955	HGZMTNHYMOBJEM-QGZVFWFLSA-N	455.511	2.318	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccccc5C)CC4)c3CO2)cc1	97943574	VVELZEHGLOGGDM-QHCPKHFHSA-N	475.549	2.394	0	40	JEAB	
COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	102899110	XACIRPTZHLKPIE-ADYBXSNGSA-N	494.500	2.362	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc2c1CCC2	103067576	IBFCLLFZWWKQMX-BETUJISGSA-N	462.524	2.070	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224065880	FPVWLQSIKJWIPG-GOSISDBHSA-N	491.610	2.066	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225469072	CGPVAZWKJKKKQG-SFHVURJKSA-N	478.590	2.380	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2)cc1	226064521	PQHLDMGDOLEURN-UHFFFAOYSA-N	475.596	2.303	0	40	JEAB	
O=C1CN(C2CCC2)Cc2ccccc2OC/C=C\[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	253399865	KBYLZQFFEUTFDE-KSDZZCKTSA-N	467.610	2.438	0	40	JEAB	
COc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2C(N)=O)ccc1OCc1ccccn1	257252631	JVMVBGDPFDFQDX-QFIPXVFZSA-N	460.534	2.481	0	40	JEAB	
COc1cccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260720644	HDJCGKAROVRHGF-GOSISDBHSA-N	491.610	2.412	0	40	JEAB	
COc1ccc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C(=O)c3cccs3)CC2)cc1	585106528	ONNMWMPGXRMHSP-UHFFFAOYSA-N	452.536	2.101	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@](O)(COc2cccc(F)c2)C1	585284623	YWPTXDPHZHPXMS-HHHXNRCGSA-N	485.600	2.440	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCc3ccco3)cc2c1	880020	CELUKUYWDWUFEO-UHFFFAOYSA-N	456.568	2.339	0	40	JEAB	
COc1cc(/C=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)cc(OC)c1OC	1451339	OWSIKFDHSYJHBB-ZDLGFXPLSA-N	471.922	2.329	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6905062	FQJLITKNXXPCTE-SFHVURJKSA-N	489.504	2.253	0	40	JEAB	
O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)N[C@H]1CCS(=O)(=O)C1	8719249	DDKRSVIJDZLCCC-INIZCTEOSA-N	484.047	2.302	0	40	JEAB	
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[C@]31C	8789040	GEFJLMCTXLRSRL-VUSMEJPJSA-N	470.526	2.216	0	40	JEAB	biogenic
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	8862172	LFAYKAQNRAUHID-WMZHIEFXSA-N	455.536	2.064	0	40	JEAB	
Cc1ccc(NC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc32)cc1C	9409991	DEGSWYFXZPOUBY-UHFFFAOYSA-N	454.552	2.493	0	40	JEAB	
CCN(CC(=O)NCc1cccs1)C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12	9579823	MSMUAOZFWLEIQY-UHFFFAOYSA-N	464.594	2.138	0	40	JEAB	
O=C(NCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc(N2CCCC2=O)cc1	9580251	LENNAHXBUMHKAW-UHFFFAOYSA-N	492.532	2.149	0	40	JEAB	
Cc1ccc(Cl)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc12	9713395	TWYOSOOPJXCKRK-UHFFFAOYSA-N	462.897	2.253	0	40	JEAB	
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C\[C@@H](O)C[C@@H](O)CC(=O)O	11616637	BPRHUIZQVSMCRT-CZDHMLMNSA-N	481.546	2.402	0	40	JEAB	
Cc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1S(=O)(=O)N(C)Cc1ccco1	12516706	FBJPCYBQXKAENJ-UHFFFAOYSA-N	489.573	2.402	0	40	JEAB	
CN1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)CC1	12528151	ROMRXVJSWPZLMH-QHCPKHFHSA-N	455.946	2.498	0	40	JEAB	
CSc1ncc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1-c1ccccc1	12547959	FXKAQXGRWGBLOB-ZDUSSCGKSA-N	460.537	2.426	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NCCC1=CCCCC1	12676589	WVSNTFGXNYOMJX-UHFFFAOYSA-N	463.600	2.161	0	40	JEAB	
O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	13120866	OFEZFBHSLLZGRY-JOCHJYFZSA-N	485.606	2.269	0	40	JEAB	
Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1	14202346	QGCUWGKOJRQROE-NSHDSACASA-N	455.544	2.162	0	40	JEAB	
CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O	16045281	NFZJXARYWOKTNF-QFIPXVFZSA-N	462.428	2.406	0	40	JEAB	
C[C@H](NC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(Cl)c1	17908724	VEPQCKLZNVJTSP-GUYCJALGSA-N	456.973	2.296	0	40	JEAB	
Cc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1CCCN1CCOCC1	20815333	RTWBKXRBICWEGK-UHFFFAOYSA-N	488.951	2.021	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(OC)c(OC)c1	21555170	DWMGKQLLNJGMHJ-UHFFFAOYSA-N	490.509	2.079	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(Cc2cccs2)CC1	23735378	UGFQRLRURKEZQE-NRFANRHFSA-N	479.624	2.167	0	40	JEAB	
Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCC(C(N)=O)CC3)n2)cc1	32616089	KWPWZVNNQLCQCT-LJQANCHMSA-N	495.605	2.412	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1	32778047	UXOFBKVSCWUEEX-MRXNPFEDSA-N	455.540	2.156	0	40	JEAB	
CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1	32894215	AYZKPNRNVIKPTR-HSZRJFAPSA-N	469.607	2.404	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1	34793258	RKANNLXDXRUURI-VOMPUTFMSA-N	466.490	2.334	0	40	JEAB	
COCCn1nc([C@@H]2CCCN(C(=O)C3(c4ccccc4)CCOCC3)C2)n(C2CC2)c1=O	77150980	RUTSZGIVMNIZQK-LJQANCHMSA-N	454.571	2.481	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CCC(=O)O)C(=O)[C@H]34)[C@@H]21	101175318	IPTGDWJZBSSHEZ-DJOCIPSHSA-N	486.571	2.393	0	40	JEAB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)c1	138585216	BMPAOEOMWRXZOZ-AWEZNQCLSA-N	475.885	2.032	0	40	JEAB	
COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OC	214646698	VQWPIEAWYPOSEE-OVCLIPMQSA-N	471.329	2.361	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224387716	DWDCXSKKWKPQLI-IBGZPJMESA-N	475.542	2.304	0	40	JEAB	
COc1ccc(Nc2ncccc2C(=O)N2CCN(C)C[C@](O)(Cn3ccnc3C)C2)cc1	257258532	KUKQAHZGHUECFR-DEOSSOPVSA-N	450.543	2.158	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1cccc(Br)c1	408713089	JTBBLZFGLRNRBP-UHFFFAOYSA-N	466.357	2.489	0	40	JEAB	
O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1	6551418	MIUVKJPBAQKIEZ-UHFFFAOYSA-N	473.526	2.085	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3ccccn3)nn2)CC1	8254105	ODYKSEUOJQNSRX-BDTNDASRSA-N	487.608	2.408	0	40	JEAB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccco2)c1	9138531	YIXCPFFSKYBCHP-UHFFFAOYSA-N	466.585	2.274	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)n2N)cc1	9492907	KSWXWPQURDPNAW-UHFFFAOYSA-N	497.002	2.302	0	40	JEAB	
CCCCOC(=O)C1=C(N)OC(CC(=O)OCC)=C(C(=O)OCC)[C@@]12C(=O)N(C)c1ccccc12	9499949	CTJPCUFADSKMIO-RUZDIDTESA-N	486.521	2.215	0	40	JEAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1	9578633	YECXOKSRKQOTNL-UHFFFAOYSA-N	467.511	2.133	0	40	JEAB	
CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n[nH]c1=O	9578664	ZFMOVEGBPIJEIL-UHFFFAOYSA-N	453.590	2.277	0	40	JEAB	
COC(=O)C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12	9590597	NGORBYCFSHFAQJ-DOTOQJQBSA-N	458.268	2.365	0	40	JEAB	
Cc1c(OCC(=O)NCCCC(=O)N[C@H](C(=O)O)C(C)C)ccc2c3c(c(=O)oc12)CCCC3	11866882	LJPGJXJDGDUYMZ-QFIPXVFZSA-N	472.538	2.481	0	40	JEAB	
COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)sc(C(C)=O)c1C	12468599	QAPBTXNNHQAAIU-UHFFFAOYSA-N	475.508	2.481	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(Br)cc1	12890940	GNAVKMRYYXPNFL-UHFFFAOYSA-N	485.356	2.496	0	40	JEAB	
Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCCc1ccc(S(N)(=O)=O)cc1	13062690	QUEIKIJUJBPKFG-UHFFFAOYSA-N	496.014	2.146	0	40	JEAB	
CC(C)[C@@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503316	UVMVRSGJSRVXIN-OFNKIYASSA-N	479.643	2.446	0	40	JEAB	
CCC[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503336	IGPWBSKWHJOVPF-GGAORHGYSA-N	487.622	2.458	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1OC(F)F)c(=O)n2Cc1ccccc1	15317571	GRTQUWOGWVZNPI-UHFFFAOYSA-N	499.474	2.295	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1C	19111204	GXQJDULKHQBVDY-UHFFFAOYSA-N	461.569	2.028	0	40	JEAB	
Cc1cccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)c1	30504073	WVOOQLXESXYXIB-RTWAWAEBSA-N	487.578	2.284	0	40	JEAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)C1	31811744	OJTZFYYMQBKDHA-INIZCTEOSA-N	484.534	2.203	0	40	JEAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O	32739213	HRQHPFFOWQQPGS-VBKZILBWSA-N	455.536	2.393	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(COC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)n1	102128119	TWQILHLCEDQZBA-IYBDPMFKSA-N	452.515	2.368	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2Cl)CC1	225008896	HKEKENGEOUYAQV-UHFFFAOYSA-N	479.002	2.365	0	40	JEAB	
O=C(C[C@H]1CN(C(=O)CN2CCCC2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1	257233999	GRQHVWADPBYPTR-RXVVDRJESA-N	494.430	2.390	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CCCc3cn[nH]c3)CC[C@@H]2Oc2ccccc2)CC1	257256280	KKUOPCHPGKJLKL-GMAHTHKFSA-N	453.587	2.193	0	40	JEAB	
COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1CC[C@](O)(CN2CCC(NC(C)=O)CC2)C1	257292154	QKFQVOYGRMSGKE-MHZLTWQESA-N	484.641	2.261	0	40	JEAB	
CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCCN3CCCC3=O)c2)C1	257306389	SUCRAPDBPZPTPS-RUZDIDTESA-N	450.539	2.003	0	40	JEAB	
C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)C(=O)NC1CCCCC1	408586258	AVPTZWUEHGYJRZ-OAHLLOKOSA-N	481.596	2.351	0	40	JEAB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1Cl	408671467	YESKOAWGSMCZQO-CVSRONHPSA-N	467.703	2.391	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@]1(O)COc1ccc(F)c(F)c1	585287832	SXAFDWJWIUDWFN-UPVQGACJSA-N	466.500	2.312	0	40	JEAB	
CCCCCC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(C)=O)C[C@H]1CC(C)C	643586356	UUDZUBQXABDVOL-GBEXAXCTSA-N	458.640	2.206	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(F)cc4)[C@@H]3SC2)s1	2803246	FYUYXOOXBHSMOD-LRDDRELGSA-N	466.541	2.130	0	40	JEAB	
CSc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N(C(=O)C=C(C)C)C2)c1	3839085	QUSFEYRNJYHWFB-IHPCNDPISA-N	489.642	2.482	0	40	JEAB	biogenic,in-vitro
CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(S)nc4cc5c(cc4c3=O)OCO5)cc2)CC1	3959533	SQDOKPGHKYQJDD-UHFFFAOYSA-N	496.545	2.377	0	40	JEAB	
CCOCCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O	4101239	VBFWPXMUTSDBME-RUZDIDTESA-N	499.564	2.173	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)C1	9128308	XSSOQMPDACWODQ-HOTGVXAUSA-N	480.612	2.354	0	40	JEAB	
O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CCS(=O)(=O)c1ccc(Br)cc1	10864470	CHCGAEMDVMCCGT-IBGZPJMESA-N	465.325	2.453	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	12606073	PUJLWBGKBXMPRW-UHFFFAOYSA-N	473.555	2.480	0	40	JEAB	
O=C1CCCCCN1CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	12975670	DOMCSOAULOTFFB-UHFFFAOYSA-N	456.996	2.149	0	40	JEAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1	13014815	VCOLKHQCHNVHKI-INIZCTEOSA-N	472.592	2.366	0	40	JEAB	
C[C@H](SC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(C(N)=O)cc1	13572464	UAIVGZCGDFYQDX-LZWOXQAQSA-N	456.593	2.412	0	40	JEAB	
COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)n1	14016722	JYJBBJGFDAQLIB-CYBMUJFWSA-N	456.977	2.404	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)CC1	14232776	QSLQSBMYQYRPJL-MRXNPFEDSA-N	473.551	2.390	0	40	JEAB	
Cc1cc(C)n(CCCNC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)n1	19079652	WOINOHOVEVPPJV-KRWDZBQOSA-N	450.590	2.014	0	40	JEAB	
O=C(OCCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1	21183783	VYNZBUPDCSMCFP-UHFFFAOYSA-N	453.900	2.375	0	40	JEAB	
COc1cc(C[C@@H]2CC(CNC3(CN4CCOCC4)CCCC3)=NO2)c(OC)c2c1OCO2	23375587	RVZZNVWTXQANEG-LJQANCHMSA-N	461.559	2.355	0	40	JEAB	
O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)ccc21	23865417	XNXTUEPLYMGCSM-RBBKRZOGSA-N	454.548	2.086	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccc2c(c1)OCCCO2	24757193	FWXMWAGZUVSOEZ-INIZCTEOSA-N	452.511	2.482	0	40	JEAB	
C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)C[C@@H](C)O1	25426786	SKSFEDIMUIUKQS-WOJBJXKFSA-N	457.596	2.443	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2c2c(C)nn(-c3ccccc3)c2C)cc1OC	32738644	KMCGPMUEXCOCNZ-QFIPXVFZSA-N	470.551	2.368	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)c(=O)[nH]c1=O	32941916	GJNVXOHBLHHFBI-SFHVURJKSA-N	463.362	2.035	0	40	JEAB	
COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c1	35361541	HOUUSLZIPIJEBW-LJQANCHMSA-N	479.624	2.435	0	40	JEAB	
CCCCn1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccccc3OC)CC2)c1=O	57427138	JJWUQPYIORNVJA-UHFFFAOYSA-N	456.568	2.382	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175346	FBHZBLHSTRRTPG-HJYWMMGDSA-N	499.614	2.449	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222506995	VVCLZAMJDLPJIL-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
COc1ccc([C@@H](CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)NS(C)(=O)=O)cc1	225953328	RGFMWKKBELPRRV-GOSISDBHSA-N	475.596	2.369	0	40	JEAB	
CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(CC2CC2)CC3=O)CC1	253399611	JRUUDBDCOGYEFD-GZFNGCIPSA-N	480.653	2.476	0	40	JEAB	
COc1ccc(OC)c(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1	260892663	CKOAXJKWGBFKFM-GOSISDBHSA-N	491.610	2.007	0	40	JEAB	
O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCN1CCOCC1	408623131	DDAKSSKCLWLERH-UHFFFAOYSA-N	482.400	2.093	0	40	JEAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C1=O	409233059	JRDLDODAIMSUQA-LICLKQGHSA-N	453.451	2.252	0	40	JEAB	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	8745498	GLUBEAQGPMZNHC-QFIPXVFZSA-N	474.514	2.016	0	40	JEAB	
CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)C1=O	8849075	SJQHIDDLWAVWJZ-OAQYLSRUSA-N	454.512	2.430	0	40	JEAB	
O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	9127184	VNQTVBOKKPKXGQ-OALUTQOASA-N	476.624	2.432	0	40	JEAB	
COc1ccc2c(C)c(CC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)oc2c1	9133923	UTQZZEAPAPFBFA-HSZRJFAPSA-N	478.501	2.163	0	40	JEAB	
CCOc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc32)cc1	9588491	XVBGSYAYOZGWQM-UHFFFAOYSA-N	465.535	2.379	0	40	JEAB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc21	9781922	BDKNOZDHBQWGIT-UHFFFAOYSA-N	451.508	2.408	0	40	JEAB	
COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1	12467135	KRGXGHKSHWHEIO-UHFFFAOYSA-N	467.551	2.413	0	40	JEAB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)ccc1O	12648524	URRMWXNYCJQSOJ-WEVVVXLNSA-N	468.915	2.500	0	40	JEAB	
Cc1c(NC(=O)CSc2nnc(COc3ccccc3F)n2N)c(=O)n(-c2ccccc2)n1C	12796076	AOGXRDXIMCRLIC-UHFFFAOYSA-N	483.529	2.239	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1=O	13097759	VULFEPICJMEYFO-JOCHJYFZSA-N	476.986	2.461	0	40	JEAB	
O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1	13986542	GEHAEMCVKDPMKO-HXUWFJFHSA-N	479.986	2.034	0	40	JEAB	investigational
CCOC(=O)C1=C(CN(C)Cc2nc3ccsc3c(=O)[nH]2)NC(=O)N[C@@H]1c1ccccc1	14017377	BYQAGMWWMRTFHO-GOSISDBHSA-N	453.524	2.288	0	40	JEAB	
CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nnc(C)s1	15019641	BBENJCPJDCWXMZ-UHFFFAOYSA-N	481.629	2.463	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(O)c(OCC)c1	20674833	MJOKSEIGXORQOF-YADHBBJMSA-N	484.528	2.458	0	40	JEAB	
CCCCc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1	22409203	QPVWALJDYOQOHU-UHFFFAOYSA-N	478.597	2.430	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)N2CCOCC2)cc1	22686980	LOQOHACUQDDFRI-IBGZPJMESA-N	477.945	2.025	0	40	JEAB	
O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	27194140	NZRKQAVCLOYPBH-UHFFFAOYSA-N	467.835	2.106	0	40	JEAB	
CS(=O)(=O)N1CCN([C@@H](C(=O)O)c2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)CC1	36359501	JDFINFTULCBKMN-HXUWFJFHSA-N	471.535	2.091	0	40	JEAB	
CCOc1ccc(NC(=O)c2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2N)cc1	67336506	DLPOKCVFJFLUTL-UHFFFAOYSA-N	467.574	2.020	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]4[C@H]3C2=O)c1	79487197	LDXNJBAAYBUWAT-MDZRGWNJSA-N	468.487	2.190	0	40	JEAB	
COc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C1=O)CC2	100793609	ZWXBPUOMKREOHB-KRWDZBQOSA-N	456.495	2.420	0	40	JEAB	biogenic
CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(F)c4)CC1)(C3)C2	101468596	GEWWRLRJRCXWTF-YUOVDFJASA-N	463.575	2.134	0	40	JEAB	
O=C(NCc1cccnc1)C1CCN(C(=O)[C@H](C(=O)c2ccccc2)n2ccccc2=O)CC1	199404817	MHHAFCVRYJBFLV-QHCPKHFHSA-N	458.518	2.222	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222506413	DPPGZUINALHONN-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222601593	ZVXNASRBTXZTHA-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223231769	UVQZGUPMDPPJGK-IBGZPJMESA-N	475.542	2.304	0	40	JEAB	
COc1cc(CNC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc(OC)c1OC	224014379	YPCRLYJGZVMQAB-UHFFFAOYSA-N	454.570	2.371	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224065420	RZAHHWWLFBWCSX-SFHVURJKSA-N	461.584	2.057	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)cc1	225014188	XNCYEGYVEZCGHX-LJQANCHMSA-N	453.586	2.288	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260856060	JIPIFZXXTWVDSK-GOSISDBHSA-N	461.584	2.057	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)cc1C	3313357	LBJWZYUUHUKGJB-AUUYWEPGSA-N	454.932	2.166	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)C[C@@H]2OC(=O)c3ccccc32)c(=O)[nH]c1=O	9125973	MOQRUXCWWURGJK-KRWDZBQOSA-N	452.467	2.347	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)N[C@H](C)c1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1	9315032	BCGQACAHOHFSBJ-QGZVFWFLSA-N	489.532	2.077	0	40	JEAB	
CC[C@@H](C)N(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)[C@@H]1CCS(=O)(=O)C1	9351190	SJVBCZVANVIZCH-QZTJIDSGSA-N	496.651	2.372	0	40	JEAB	
O=C(c1ccccc1)c1ccc(OCC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1	9493767	UCCBJXMDEQTFLF-RBBKRZOGSA-N	457.548	2.491	0	40	JEAB	
COc1ccc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1	9642838	IXACXFXHJZCBDG-UHFFFAOYSA-N	492.598	2.453	0	40	JEAB	
O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1	9806933	RNMZPTBPOWMRHN-MRXNPFEDSA-N	455.989	2.030	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2Cc3ccccc3C(=O)O2)NC(=O)N[C@H]1c1ccc(OC)cc1	10418543	VXGXFNCVQCPHJX-FPOVZHCZSA-N	480.473	2.191	0	40	JEAB	
CCOc1cc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OCC(=O)N1CCOCC1	13096746	DKFRZNUJAXZVAO-WQRHYEAKSA-N	480.473	2.396	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	13114825	KQXSOWYVWXKXHV-OFVILXPXSA-N	481.574	2.163	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCN(c2cccc(C)c2C)CC1	13567099	AUXDSEVIDSJBCO-UHFFFAOYSA-N	487.622	2.360	0	40	JEAB	
Cc1cccc(-n2nnnc2SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c1C	14115722	GNOAGYFFTCNLPO-HSZRJFAPSA-N	479.566	2.346	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O	14253268	YPVOHFMQNFMERU-UHFFFAOYSA-N	498.561	2.099	0	40	JEAB	
O=C(NCCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)c(Cl)c1	16887192	YYYRMRABYRTIHX-UHFFFAOYSA-N	498.371	2.052	0	40	JEAB	
Cc1ccc(C(=O)C2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)c(C)c1	26639515	FRTJHBLMFABDAS-UHFFFAOYSA-N	457.596	2.204	0	40	JEAB	
C[C@H](C(=O)Nc1cccc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c1)n1cccn1	31613591	MXCKHFBSEVRPCV-PUAOIOHZSA-N	472.505	2.415	0	40	JEAB	
CCCCN1C(=O)CC[C@H](C(=O)N2CCN(CC(=O)N(C)C)CC2)[C@@H]1c1ccc(OC)cc1	36384500	BTUWTFRYFFBDCY-URXFXBBRSA-N	458.603	2.007	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1cccs1	59437458	LHRKTEMMDRKVER-YWFITGJYSA-N	494.598	2.050	0	40	JEAB	
CCn1c(CCC(=O)N[C@@](C)(C(=O)OC)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21	65567521	NEKQGFAHWPQGEK-XMMPIXPASA-N	486.594	2.444	0	40	JEAB	
C[C@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C	100827360	VANJISHNWMXYNP-HRCADAONSA-N	453.495	2.023	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2	222723008	VTZPTTLKRWIARC-KRWDZBQOSA-N	459.568	2.193	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223217801	LMIUEYNLIJUWKS-GOSISDBHSA-N	465.547	2.154	0	40	JEAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)c1	260836433	PMGGMOGJTLLFHW-CQSZACIVSA-N	450.513	2.118	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1Br	408658653	LJHYLHOVGONNEL-VQOQZMAISA-N	461.312	2.435	0	40	JEAB	
C[C@@]1(c2ccc(CNC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)cc2)NC(=O)NC1=O	523841441	GMKFDWAEMBMCOW-VWLOTQADSA-N	489.509	2.048	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	927662	IJIXPHJBNRBPEQ-UHFFFAOYSA-N	480.500	2.428	0	40	JEAB	
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1	3189862	LZQLHAYELDEMAY-CYBMUJFWSA-N	463.581	2.245	0	40	JEAB	
C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O	3462646	FUVNFWWOKCKCPC-NRFANRHFSA-N	458.858	2.227	0	40	JEAB	
CC(=O)OC[C@H]1O[C@@H](Sc2nc3ccccc3s2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8694309	RBALNWWQAAOZFJ-PKOFMYQESA-N	497.547	2.472	0	40	JEAB	biogenic
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)cc1	8705849	ZYEOOQFHFUYGAS-UHFFFAOYSA-N	495.001	2.197	0	40	JEAB	
O=C(CSc1nnnn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	8728852	CUTNEVJGZADDFJ-UHFFFAOYSA-N	498.634	2.166	0	40	JEAB	
NC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc(C(N)=O)c1	9120537	HUGFCRWSOWHCOH-NRFANRHFSA-N	460.490	2.361	0	40	JEAB	
Cc1ccc(NC(=O)[C@H](C)Sc2nnc(C3CC3)o2)cc1S(=O)(=O)N1CCOCC1	9741161	ISWDGRZDOHVLKG-ZDUSSCGKSA-N	452.558	2.396	0	40	JEAB	
COc1ccc(Br)cc1-c1nnc2n(CC(C)C)c3c(=O)n(C)c(=O)n(C)c3n12	10969967	VSKQPTDGUUVGEF-UHFFFAOYSA-N	461.320	2.176	0	40	JEAB	
COc1cc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc(OC)c1OC	11906461	UHBKTFBAECXHHM-UHFFFAOYSA-N	484.552	2.197	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1	12638743	NINQTUOSHSELTK-JXFKEZNVSA-N	462.572	2.248	0	40	JEAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)o1	12714864	FJBKCUVJYOAMIP-DNVCBOLYSA-N	483.550	2.409	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2OC)C1	12876758	ACVKFXDRKRFYGF-INIZCTEOSA-N	483.521	2.315	0	40	JEAB	
O=C(c1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13017638	HLFOKRQDXSRBFO-UHFFFAOYSA-N	470.507	2.045	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)NCc3ccc(F)cc3)CC2)c1C	13023951	QWGSYZGUAGIPLE-UHFFFAOYSA-N	490.601	2.392	0	40	JEAB	
O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nc1)N1CCCC1	13117362	QEIMTMVVVUDUTF-UHFFFAOYSA-N	490.651	2.256	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)n1C1CC1	13128496	YGVCRZCBYLXFNU-UHFFFAOYSA-N	459.568	2.400	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NC[C@H]3COc4ccccc4O3)CC2=O)cc1	14202193	DIXBAAISAHAIFG-MJGOQNOKSA-N	487.578	2.026	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12	15934626	PJLDLVXDPXKJRK-OXQOHEQNSA-N	453.586	2.262	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1OC	20028212	JTGNZFJBQWSUGK-DHIUTWEWSA-N	480.565	2.228	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O	20109137	WEZGDNSTEDOXNW-INIZCTEOSA-N	481.596	2.273	0	40	JEAB	
COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCN(C(C)=O)CC2)cc1=O	22698539	KHPWMWWHCBXLGE-UHFFFAOYSA-N	482.459	2.058	0	40	JEAB	
COCCOc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1	23148876	GLQUMDNWGGIGTO-INIZCTEOSA-N	461.540	2.096	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCOCC2)cc1	23989949	OIROXPJBVVFZKF-TZIWHRDSSA-N	493.651	2.347	0	40	JEAB	
CN(C)C(=O)CN(C)S(=O)(=O)c1c(Br)cc(C(=O)C(Cl)(Cl)Cl)n1C	27953914	ADVJFRXQGPOQNB-UHFFFAOYSA-N	483.599	2.049	0	40	JEAB	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	31544195	IMWBZDUOZWSUQI-JSCWTLJASA-N	458.507	2.182	0	40	JEAB	
COc1cc(CN2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)cc(OC)c1OC	36614825	YRJKNLVEXIXFQU-UHFFFAOYSA-N	474.530	2.427	0	40	JEAB	
O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3cc4ccccc4cc3C(=O)O)cc21	48301908	CPADRUVELGORLH-UHFFFAOYSA-N	456.432	2.149	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCC(O)CC2)cc1	57594706	VJVWJWLPCRCKPG-HSZRJFAPSA-N	476.537	2.126	0	40	JEAB	
COc1ccc(-c2noc([C@H](C)NC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)n2)cc1	57740588	GSBXAWAIACHVBD-ZDUSSCGKSA-N	456.480	2.157	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)[C@@H](C)NC(=O)c2cccc(Cl)c2Cl)C1	58245486	KUQGMRBQEYGFPX-ZIAGYGMSSA-N	472.369	2.372	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C(=O)OC)cc1	64817618	RCEAQEKFJZLILY-UHFFFAOYSA-N	489.532	2.356	0	40	JEAB	
O=C(CN1CCN(Cc2nc(O)c3cc(Br)cc(Br)c3n2)CC1)NC1CC1	84335337	OWQYHPGKXFRANY-UHFFFAOYSA-N	499.207	2.257	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccccc5C)CC4)c3CO2)cc1	97943580	ANEKKGIYKBBUAV-QFIPXVFZSA-N	461.522	2.465	0	40	JEAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCOCC2)cc1	224587149	AMLWUVSVHFBVKR-HSZRJFAPSA-N	475.611	2.388	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225460397	ICRQLYRBMBPEJS-UHFFFAOYSA-N	463.556	2.256	0	40	JEAB	
COc1cc(CN(C)C(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc(OC)c1OC	226039648	UHZYDOHDUNYELI-UHFFFAOYSA-N	450.557	2.175	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCSCc2ccccc2)cc1C(=O)N1CCOCC1	408693015	BFDHNFUFZIIEQZ-UHFFFAOYSA-N	450.582	2.379	0	40	JEAB	
COC(=O)c1cccc(C(=O)N2C[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cccc(Cl)c4)C3)C2)c1	514289480	MATSKBWAGRUZRR-FCHUYYIVSA-N	469.969	2.272	0	40	JEAB	biogenic,in-vitro
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccc(F)cc1F	3316989	JJUNKOKCWPTVBV-UHFFFAOYSA-N	474.869	2.435	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8817329	WWZPHKOBXRSITH-ZNQKWNQWSA-N	465.531	2.211	0	40	JEAB	
CCOC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)NCC(C)C)c(Cl)cc1Cl	9051719	CHBXPSJISAZZTM-UHFFFAOYSA-N	455.316	2.357	0	40	JEAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1ccccc1F	9057874	ZFRGSENYYZTLEX-INIZCTEOSA-N	499.586	2.238	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccco1	9183997	OQKADWVFDHCLMN-PXNSSMCTSA-N	479.624	2.235	0	40	JEAB	
COc1ccc([C@@H]2N=C3NCN(CCCN4CCOCC4)CN3c3nc4ccccc4n32)cc1	9262548	SOONSXUMBNMHLE-HSZRJFAPSA-N	461.570	2.310	0	40	JEAB	
COc1ccccc1C(=O)NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C	9264925	SVQGFKNPAKUPBR-UHFFFAOYSA-N	480.594	2.195	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@@]1(C3)C(=O)NC(=O)N(CC(C)C)C1=O	9510916	HKVMJHRWQHANKL-XDHUDOTRSA-N	451.527	2.029	0	40	JEAB	
COc1cccc(-c2nc(SCC(=O)NCc3ccc(F)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)c1	9517566	UZOMCGRGOLAKQR-UHFFFAOYSA-N	495.536	2.250	0	40	JEAB	
O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	9603612	TXICCRYPRPGBPA-NRFANRHFSA-N	489.569	2.267	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccc2c(c1)OCCO2	9761641	HDPWOJRZGUIYKP-UHFFFAOYSA-N	472.475	2.257	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	9761685	DSGDHHIMFMFKSJ-UHFFFAOYSA-N	475.454	2.274	0	40	JEAB	
Cn1ncc2c(=O)n(CC(=O)NCc3cn(Cc4ccccc4)nc3-c3ccccc3)cnc21	10484763	WVMHHKMYFFDFMO-UHFFFAOYSA-N	453.506	2.358	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1	12774926	DODGKZSFYYQJMG-OAHLLOKOSA-N	498.561	2.213	0	40	JEAB	
COC(=O)c1ccc(F)c(NCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1	12775515	BOKRWIDYTHWEKZ-UHFFFAOYSA-N	497.527	2.194	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)C1=COCCO1	12848789	PZXPBSVGLXOGAS-UHFFFAOYSA-N	464.471	2.466	0	40	JEAB	
COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2cc(NC(C)=O)ccc2OC)C1=O	12886413	XQKCRCIFGMBFLH-QHCPKHFHSA-N	454.483	2.154	0	40	JEAB	
CN(C(=O)COC(=O)CCCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12921593	IZVJXBBGJJLBSG-UHFFFAOYSA-N	489.532	2.177	0	40	JEAB	
NC(=O)c1c(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)sc2c1CCC2	13070917	QHPLXPAQPTZXLD-UHFFFAOYSA-N	458.565	2.135	0	40	JEAB	
Cc1nc(N2CCOCC2)sc1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	13145817	XQOJYGMRTWQRIG-UHFFFAOYSA-N	471.988	2.193	0	40	JEAB	
CCOC(=O)C1=C(SC)S[C@H](/C(C(=O)OCC)=C2/NN=C(c3ccccc3)O2)N=C1N	16682568	IKCYQIXGDVAUCQ-HJUDDPQBSA-N	462.553	2.311	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1OC	23847079	ONIQCCYMVLBAFN-LJQANCHMSA-N	481.549	2.172	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1	24537119	NOXCOFQCZRJNME-KRWDZBQOSA-N	473.555	2.129	0	40	JEAB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)OC)c2ccc(Br)cc12	39556527	PGTHVYWBPNHVCS-UUASQNMZSA-N	480.340	2.150	0	40	JEAB	
CN(C(=O)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1	48311547	YDOVLEYJECAVAB-UHFFFAOYSA-N	471.988	2.202	0	40	JEAB	
COc1ccc(-c2cc(N3CCC[C@@H](C(=O)NCc4ccc(S(N)(=O)=O)cc4)C3)ncn2)cc1	77191930	CNAKGGIKQLSZCM-LJQANCHMSA-N	481.578	2.332	0	40	JEAB	
Cc1cccc(Cn2c(=O)c3c(nc4n(-c5ccc(C(N)=O)cc5)c(C)c(C)n34)n(C)c2=O)c1	89669574	QTHAMGDWGWDORL-UHFFFAOYSA-N	456.506	2.211	0	40	JEAB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922574	VNVNZPKZJNINCT-PBEUZJTRSA-N	456.545	2.303	0	40	JEAB	
CCN(CC(=O)NCCSc1nc(C)n[nH]1)S(=O)(=O)c1cc(Cl)ccc1Cl	226054918	IMOJTJSISHQGMG-UHFFFAOYSA-N	452.389	2.339	0	40	JEAB	
CCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1cc(C)ccc1OC	226055942	KGEVBUSTTHQTCV-UHFFFAOYSA-N	483.612	2.212	0	40	JEAB	
Cc1cc2nc(CCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3ccc(N)nc3=O)CO4)[nH]c2cc1C	257293574	QQDWQEFIGBHNKN-CJFMBICVSA-N	494.596	2.025	0	40	JEAB	
COC(=O)COc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1Cl	408598256	YMADVOTUJHYZCK-UHFFFAOYSA-N	473.887	2.496	0	40	JEAB	
COc1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl	408712951	DASXDMMHXPQZAC-UHFFFAOYSA-N	451.932	2.388	0	40	JEAB	
CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2cn(C)nn2)CCO1	585284182	HLKIGRZCIJYIMV-VWLOTQADSA-N	481.528	2.293	0	40	JEAB	
CCCn1nccc1C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	585287492	YDCHTBSRDDFPRY-DEOSSOPVSA-N	490.988	2.486	0	40	JEAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CN3CCOCC3)CCO2)C1=O	643557149	SNBOFUDBORKELR-MHZLTWQESA-N	487.641	2.350	0	40	JEAB	
COCCCNC(=O)[C@H]1Cc2cc(NC(C)=O)ccc2N2C[C@H]3C[C@H](c4cccc(=O)n4C3)[C@@H]12	1547208957	PWSMVOAPSOROPY-ZPIFVSINSA-N	464.566	2.124	0	40	JEAB	
CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1	667282	KVMRMDOSMYFHKF-UHFFFAOYSA-N	465.597	2.438	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)Nc2nnc(C)s2)C(C)C)c1	2654858	WWSYCFUVSHMJMW-MRXNPFEDSA-N	453.590	2.270	0	40	JEAB	
C[C@H]1CCCC[C@H]1n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1	3359086	DOLXLUJRDMTXBB-DZGCQCFKSA-N	469.571	2.046	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)CSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C	4409155	MYXAUTJVQZCQMF-UHFFFAOYSA-N	489.579	2.119	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	6281175	CGXIDUCNCUFYKB-RXVVDRJESA-N	481.557	2.300	0	40	JEAB	
O=C(OCc1ccccc1)C1=NN[C@]2(CC(=O)N(c3ccc(I)cc3)C2=O)C1	9216234	GENGWFHHSZDVIE-FQEVSTJZSA-N	489.269	2.386	0	40	JEAB	
CCOc1cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC	9410026	ARBJPSDXDQNAFE-KRWDZBQOSA-N	499.612	2.388	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1	9491415	NXNNBIGWMWUNSU-UHFFFAOYSA-N	471.560	2.015	0	40	JEAB	
C[C@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1	9519139	XAHUMCDHZJUGDL-IBGZPJMESA-N	487.560	2.339	0	40	JEAB	
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1	9739345	KSJVDCGYHMZWLO-UHFFFAOYSA-N	478.958	2.498	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1	9778895	PYDKIBUOCWREEI-HNNXBMFYSA-N	479.609	2.040	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cccc(S(C)(=O)=O)c2)NC(=O)N[C@H]1c1ccccc1	10813932	QVTMDQPUGIHLIY-IBGZPJMESA-N	458.492	2.118	0	40	JEAB	
C[C@H]1Sc2ccc(C(=O)OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc2NC1=O	10985146	WMHKNJQYIHMKAA-SECBINFHSA-N	467.425	2.448	0	40	JEAB	
COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1	11905039	JIPYNNDKXDYISW-LLVKDONJSA-N	472.928	2.240	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)[C@@H](Sc3ccccc3)c3ccccc3)CC2)cc1C(N)=O	12568534	GPLVHSLJKGNKNX-QFIPXVFZSA-N	498.630	2.491	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(N2CCCC2=O)c1	12677061	OSHVAGCWRIHYOV-UHFFFAOYSA-N	459.524	2.095	0	40	JEAB	
Cc1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1	12678462	SNXDOZQMUMWRKJ-UHFFFAOYSA-N	470.551	2.214	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1	12777961	NAFOIMVYAZVVGU-UHFFFAOYSA-N	458.584	2.114	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccccc5OC)C(=O)[C@@H]24)O3)cc1OC	12896159	KQPMGRQWGVRVLH-PFMZIPKWSA-N	464.518	2.358	0	40	JEAB	
O=C(NC1CC1)c1cccc(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1	12933470	FGHSBIPJHGQYFH-MRXNPFEDSA-N	452.536	2.378	0	40	JEAB	
COCCn1nnnc1[C@H](c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2OC)CC1	13504288	AJIYUZKEFSLRDD-QHCPKHFHSA-N	468.558	2.257	0	40	JEAB	
Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	18700668	WBJPMMWTWPNVOS-HOTGVXAUSA-N	466.581	2.449	0	40	JEAB	
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1	20245859	QZMQKJQMIJJAKU-SFHVURJKSA-N	460.556	2.090	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(F)cc1	20674661	FZVMLWMHNQFCHR-FCHUYYIVSA-N	482.512	2.078	0	40	JEAB	
Cn1c(=O)c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(N)n(Cc2ccccc2)c1=O	20853579	PZNPVIBZPDAAAP-UHFFFAOYSA-N	463.519	2.126	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2cc3c(cc2Br)OCCO3)cc1	21371579	GFFXGWIUEGHKPS-UHFFFAOYSA-N	499.339	2.200	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c1C	21373946	AZRCBJNCIIAJHA-HNNXBMFYSA-N	450.513	2.236	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1	23122837	GTEDJAJBSUAUGA-UHFFFAOYSA-N	489.638	2.251	0	40	JEAB	
C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)ccc2Cl)C1	27258294	UIOFZIHMNRNHQT-HNNXBMFYSA-N	492.001	2.344	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)nc1C	27985903	IJYKUHNWQNNBPQ-LBPRGKRZSA-N	452.558	2.315	0	40	JEAB	
CCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1	33862606	XHGFHKRZSVUSTE-FYJGNVAPSA-N	495.623	2.478	0	40	JEAB	
O=C(NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21)c1cc(-c2ccccc2)on1	35590504	CPPSGJQPYSXBAK-UHFFFAOYSA-N	496.535	2.028	0	40	JEAB	
COC(=O)CC1CCN(C(=O)[C@H](C)NC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1	72404404	CQICXURPMBTJFA-INIZCTEOSA-N	450.967	2.362	0	40	JEAB	
CN1CCN(c2ccc(NC(=O)CCCN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)CC1	113965768	WOAURYKXLAHFRY-UHFFFAOYSA-N	488.610	2.395	0	40	JEAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1	222723982	VJARACJVGRJMEE-UHFFFAOYSA-N	483.612	2.341	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222865603	CKLHNCBXXOYNBA-SFHVURJKSA-N	461.584	2.259	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	224418925	GWAOBJKUYABHRB-UHFFFAOYSA-N	484.596	2.236	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1	224494743	ZUPHVJSZYNXPOZ-UHFFFAOYSA-N	457.508	2.477	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2	224609064	HIIRRADIGSACDK-UHFFFAOYSA-N	477.558	2.492	0	40	JEAB	
Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c1	408574145	CMRRRONALNJDAF-NRFANRHFSA-N	494.592	2.122	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccccc2)cc1C	408621802	OGXLUCAWFVZCBD-UHFFFAOYSA-N	475.611	2.033	0	40	JEAB	
Cc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1C(=O)C(Cl)(Cl)Cl	575424484	ANNNYSXMNQKYIZ-ZJUUUORDSA-N	469.195	2.279	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@]1(O)COc1cc(F)ccc1F	585281810	BFVUAMIWEYISHF-UPVQGACJSA-N	466.500	2.312	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1cccs1	627558	UIFDIWGOEHSQCX-XGHXRCDJSA-N	454.529	2.395	0	40	JEAB	
O=S(=O)(NCCCNS(=O)(=O)c1cccc2cccnc12)c1cccc2cccnc12	4133317	SRGSROXEWGSNDL-UHFFFAOYSA-N	456.549	2.430	0	40	JEAB	
CC(C)n1c(SCC(=O)Nc2nc(C(C)(C)C)cs2)nc2c1c(=O)n(C)c(=O)n2C	6015196	BKVVMCMWBMFUHD-UHFFFAOYSA-N	450.590	2.499	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	6237740	CIXLUPYDMDOVFM-WLJFKGHSSA-N	478.526	2.342	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	8749514	TWMBIPMCTOVLGO-DOTOQJQBSA-N	498.561	2.376	0	40	JEAB	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1	8918188	MADPRIOMRYXOEC-IBGZPJMESA-N	472.542	2.043	0	40	JEAB	biogenic
Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1	9389328	CFOIGGUPCSXDOH-MHECFPHRSA-N	469.563	2.431	0	40	JEAB	
Cc1ccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1	9438655	HNBBYGSETNCSOU-UHFFFAOYSA-N	466.943	2.143	0	40	JEAB	
O=C(Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1)c1ccco1	9665257	DNGYTQFNFSIGCM-UHFFFAOYSA-N	497.529	2.450	0	40	JEAB	
COc1ccc(CN(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1	9749927	QLJQCSXUTXYZHZ-SFHVURJKSA-N	478.567	2.349	0	40	JEAB	
COCCCN(C(=O)c1cc(C)nc2c1nc1n2CCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	12603000	VKBOERBRZSFVAR-UHFFFAOYSA-N	497.600	2.238	0	40	JEAB	
CN(CCOc1ccc(Br)cc1)C(=O)CSc1nnnn1C[C@@H]1CCCO1	12732880	NKDDKMDXDFQXLC-HNNXBMFYSA-N	456.366	2.244	0	40	JEAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1	13498657	ICVLWVLRTVCBHR-NZQKXSOJSA-N	498.584	2.465	0	40	JEAB	
CC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1	13503155	XUCHVTDQNJYLDK-TZIWHRDSSA-N	495.548	2.350	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccccc1OC(F)F	15638091	DNAUJGJNFGGEDU-UHFFFAOYSA-N	455.483	2.485	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)Nc1ccccc1F	17192627	AHEIOWOXGYTELG-UHFFFAOYSA-N	452.471	2.105	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19527916	ODEDQNGESUWCPV-SIKLNZKXSA-N	451.575	2.037	0	40	JEAB	
CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1	19822948	DMIDVBQFEDFENW-OAQYLSRUSA-N	458.628	2.278	0	40	JEAB	
CCCCCCc1nc(S[C@H](C)C(=O)NC(=O)NC2CC2)c2c(=O)n(C)c(=O)n(CCC)c2n1	21976142	MSVOUOKHNNGPKL-CQSZACIVSA-N	490.630	2.492	0	40	JEAB	
CN1CCN([C@@H](CNS(=O)(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)CC1	22798251	NKHIDBDXDRXYCY-SFHVURJKSA-N	482.400	2.445	0	40	JEAB	
O=C(NCc1ccco1)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1	22851593	YZIVLJZSHICOFB-JOCHJYFZSA-N	494.523	2.443	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)CSc1nnc(COc2ccccc2F)n1N)c1ccccc1	28943390	FWJVLBCKYZKVKU-HXUWFJFHSA-N	467.530	2.441	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2O[C@H](CCN3CCN(c4ccccc4OC)CC3)CC[C@@H]2O)cc1	30879326	NWHNPXSUBFLEHD-GVUKDKGQSA-N	483.609	2.441	0	40	JEAB	biogenic,in-vitro
O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)NCc1ccco1	32615609	BXRGXKAZFDSSLT-UHFFFAOYSA-N	457.537	2.328	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1	36081883	XOMJRZYDDLKJQS-VMPITWQZSA-N	489.619	2.081	0	40	JEAB	
O=C(CN1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1)Nc1ccccc1C(F)(F)F	36382146	LLHAILMWEBMDBQ-UHFFFAOYSA-N	495.502	2.043	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccccc1	57414226	SYTDQNSDNBHDBG-QHCPKHFHSA-N	464.522	2.014	0	40	JEAB	
CCN1CCN(c2nc3ncn(CC(=O)NCc4cccc(Br)c4)c(=O)c3s2)CC1	67319305	MLAYCNJXAKNTKP-UHFFFAOYSA-N	491.415	2.074	0	40	JEAB	
Nc1nc(N2CCN(C(=O)c3ccco3)CC2)ncc1C(=O)NCc1ccc(F)c(Cl)c1	71772202	LVLAQIJFODGZJI-UHFFFAOYSA-N	458.881	2.337	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1C	222771380	VPJYMKUTYURZGH-UHFFFAOYSA-N	483.612	2.258	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224991907	NFJLTTMTJJUMIV-SJORKVTESA-N	457.552	2.163	0	40	JEAB	
COc1cccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1	933212	SHAFHOTVDHWSJC-LJQANCHMSA-N	468.597	2.315	0	40	JEAB	
O=c1c2ccccc2nnn1CSc1nnc(SCn2nnc3ccccc3c2=O)s1	1746281	VRIOIIMHKCRAQQ-UHFFFAOYSA-N	468.549	2.248	0	40	JEAB	
COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2cccs2)cc1	3094461	RKQZPDSJRWGSFR-UHFFFAOYSA-N	463.566	2.403	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N1c2ccccc2C[C@@H]1C	3269482	GCPZVUMOAREOKZ-INIZCTEOSA-N	459.593	2.482	0	40	JEAB	
Cc1ccc(-c2nc(SCC(=O)NCc3ccco3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	8598825	QUEVTYBMNOBPEI-UHFFFAOYSA-N	451.508	2.004	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)cc1	8908051	GRXMEMMQIKJISI-CYBMUJFWSA-N	461.569	2.253	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(-c3ccc(F)cc3)nc2n(C)c1=O	9382400	RRBVGAHVUFBXTO-UHFFFAOYSA-N	495.492	2.293	0	40	JEAB	
O=C1OCC[C@@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1	9478110	TYGACFSCNRILJJ-SFHVURJKSA-N	478.596	2.489	0	40	JEAB	
CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)ccc1O	9492807	WLHDMXUHFOZBBF-UHFFFAOYSA-N	492.550	2.494	0	40	JEAB	
CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)c1ccccc1	9575849	RJGKWJKFLCBQRH-ROUUACIJSA-N	477.583	2.477	0	40	JEAB	
CCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)n1	9660374	ZSALHKZWZUSDLT-OAHLLOKOSA-N	450.499	2.217	0	40	JEAB	
CNC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(=O)OC)C2	9762046	LVAGQYSUSUYMSB-UHFFFAOYSA-N	470.507	2.138	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccccc1OC	10157532	TVQYKQYDZLMQHY-LEWJYISDSA-N	454.502	2.363	0	40	JEAB	
CCCN(C(=O)COC(=O)/C=C/c1ccc(OC(C)C)c(OC)c1)[C@H]1CCS(=O)(=O)C1	11875136	TVSSSIOFVDJQBH-KOEDOTQGSA-N	453.557	2.465	0	40	JEAB	
CCN(CC)[C@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccc(OC)cc1	11997598	IUQMHFRBCAWYQE-OAQYLSRUSA-N	495.623	2.123	0	40	JEAB	
O=C(NCCNC(=O)c1cc2ccccc2oc1=O)c1nc(-c2ccc(Br)o2)no1	12360297	HHKIYIXYPAVYJL-UHFFFAOYSA-N	473.239	2.358	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O	12986091	BLGNFNVCZKWOPX-UHFFFAOYSA-N	466.357	2.448	0	40	JEAB	
COc1ccc(CCN(C(=O)/C=C/C(=O)O)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC	13615959	CIEVLNQGDCVJBZ-DOJUMQAQSA-N	452.463	2.048	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)c2)CC1	14068565	RDRUEYKANAEZEY-UHFFFAOYSA-N	467.595	2.140	0	40	JEAB	
NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	14164140	XPGFZUATORNPNQ-DEOSSOPVSA-N	475.570	2.486	0	40	JEAB	
Cc1cnc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)s1	15019766	MGZWHDTZKGQWGE-UHFFFAOYSA-N	452.587	2.277	0	40	JEAB	
C[C@H](NCC(=O)NCCNC(=O)CN[C@H](C)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1	16694823	XOAXBMPGRSMDLO-OKILXGFUSA-N	454.468	2.477	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	20031327	JPUCYRWFJVUHMO-OAHLLOKOSA-N	486.015	2.108	0	40	JEAB	
COc1cc(OC)cc(-n2c(=O)c3ccccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)c1	20130947	PVYFDXVIWYIHGY-UHFFFAOYSA-N	456.458	2.226	0	40	JEAB	
CCOc1ccc(NC(=O)NC(=O)COC(=O)c2ccc3c(c2)OCC(=O)N3)cc1OCC	22260478	FYSDJRDLLDEEPR-UHFFFAOYSA-N	457.439	2.320	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@@H](C)C2	22807541	RCZIORPBSFVUFR-CVEARBPZSA-N	476.643	2.273	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)CC1	35306417	BDKGKQDGTYHIKZ-LJQANCHMSA-N	464.588	2.078	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCCN3CCCC[C@@H]3C)CC2)cc1	58440367	XCEVZYZSJHIDOT-IBGZPJMESA-N	480.631	2.144	0	40	JEAB	
C[C@H](O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O	102061445	QPGNZIUOKRHBRD-ORYQWCPZSA-N	471.554	2.052	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223608744	TVLGUZJRYUNPLL-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223619022	KSQLWGAEKVDAMA-KRWDZBQOSA-N	475.567	2.043	0	40	JEAB	
Cc1ccc(C)c(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	224468963	MSKIRNPOBAPNDV-IBGZPJMESA-N	462.568	2.287	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	224772870	LQEGTAJATBWXMW-UHFFFAOYSA-N	462.524	2.074	0	40	JEAB	
CCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)[C@H](c4ccccc4OC)C3)ccc21	257304709	SMUOVHKZZQNMFT-FQEVSTJZSA-N	452.511	2.467	0	40	JEAB	
CC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1	5433635	RIUITELYUGUSCS-WMZOPIPTSA-N	455.577	2.130	0	40	JEAB	biogenic,in-vitro
O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	8694078	KLWPKSCEGXMSPC-UHFFFAOYSA-N	458.945	2.147	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	8789867	WAOXBBSUUZMITJ-FAODYONGSA-N	453.882	2.125	0	40	JEAB	biogenic
COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c(OC)c1	9124047	CNNOYFGEMIJCTM-UHFFFAOYSA-N	451.458	2.253	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nc(C)nc3sc(C(=O)OCC)c(C)c23)c(=O)n(C)c1=O	9493269	BVFNEADNTSDFJS-UHFFFAOYSA-N	491.595	2.312	0	40	JEAB	
O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	9530569	YHBXFDNEOQOFBC-ZWKOTPCHSA-N	487.603	2.320	0	40	JEAB	
O=C(NCCCc1ccccc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1	9743093	PPYGXJSCHSWBFE-OAQYLSRUSA-N	457.596	2.485	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCC(c2ccccc2)=N1	9884322	HELHHCMWNDLYAZ-OZSKJFCKSA-N	490.969	2.398	0	40	JEAB	
COc1ccc(C2=NN(C(=O)Cn3cnc4c(cnn4CCO)c3=O)[C@@H](c3ccc(C)cc3)C2)cc1	10188022	BKANDJUBFCWABR-HSZRJFAPSA-N	486.532	2.280	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1OCC	10708039	YYYLPHSDDXRPQU-UHFFFAOYSA-N	476.551	2.402	0	40	JEAB	
Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1	10731387	CDDXXLNEPKGKGB-UHFFFAOYSA-N	452.916	2.465	0	40	JEAB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NCc2ccccc2)c1	12472699	IOWUFADEGKBLBQ-CYBMUJFWSA-N	483.550	2.193	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCN(C(=O)c2cccs2)CC1	12675827	ZILKWLPQMLEMDI-UHFFFAOYSA-N	463.581	2.260	0	40	JEAB	
O=C(Cn1nnc(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	13114763	PBGPLDYSRBXVSZ-UHFFFAOYSA-N	468.564	2.088	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	13775169	QGOBQKQERIGCBQ-OXRZLYTFSA-N	456.545	2.487	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1ccc2ccccc2n1	14021363	XTKIXUBBTKMCAY-UHFFFAOYSA-N	454.552	2.488	0	40	JEAB	
Cc1c(NC(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)c(=O)n(-c2ccccc2)n1C	14189960	NLFLHWFIUIFHEV-LJQANCHMSA-N	470.551	2.194	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1	14239910	PVLYZMBFRHMUJZ-MRXNPFEDSA-N	473.551	2.065	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)cc1	14401463	KQZSYNLKJIGHEZ-UHFFFAOYSA-N	497.595	2.241	0	40	JEAB	
Nc1c(N(CCC2=CCCCC2)C(=O)C2=COCCO2)c(=O)[nH]c(=O)n1Cc1ccccc1	14697668	AESXRUJNAFXSBQ-UHFFFAOYSA-N	452.511	2.279	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	16179738	WDOFHKFTUZATSJ-UHFFFAOYSA-N	486.554	2.382	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)cc(C(=O)OC)c1	16267487	IOCXHPROZFGEQP-UHFFFAOYSA-N	462.524	2.444	0	40	JEAB	
COc1ccc(Cn2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)cc1	16778262	PBVTXYCMEZWZOF-UHFFFAOYSA-N	460.538	2.286	0	40	JEAB	
CN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1	19589838	GNHWBZRNKUCSCP-NRFANRHFSA-N	451.531	2.085	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)CC1	20080995	AIKWBNBWOTYWKU-HSZRJFAPSA-N	473.537	2.019	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(F)cc1	20674803	RUVRAOZXMFMSOZ-NHCUHLMSSA-N	454.502	2.363	0	40	JEAB	
CCN(C(=O)COC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1	21474981	IYGSAYKNEMDLLJ-OAHLLOKOSA-N	492.575	2.196	0	40	JEAB	
O=C(CN1CCN(Cc2ccsc2)CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	22783358	IRDOPMZGPNYIGO-UHFFFAOYSA-N	489.601	2.393	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)CC1	22884245	JEKVKWCWTGRWGD-UHFFFAOYSA-N	463.581	2.409	0	40	JEAB	
COc1cc2nc(CN3CCOCC3)n(CC(=O)N3c4ccccc4C[C@@H]3C)c(=O)c2cc1OC	25426839	YVNGSRJOBZKQPZ-KRWDZBQOSA-N	478.549	2.224	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1NC(C)=O	25579676	JDAQJSULWWORLC-SFHVURJKSA-N	475.523	2.217	0	40	JEAB	
NC(=O)C1CCN(CCc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)cc2)CC1	58195235	ZUAZSWDNBIKLRW-LJQANCHMSA-N	478.549	2.147	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCC[C@@H](c4noc(C)n4)C3)CC2=O)cc1	72231969	HWCHTJHUABQIEO-MSOLQXFVSA-N	489.598	2.168	0	40	JEAB	
C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	123187129	ZFFFJLDTCLJDHL-BBJCEYBMSA-N	496.641	2.304	0	40	JEAB	
CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	223469860	DQTIPTROCOKUCG-QHCPKHFHSA-N	493.601	2.330	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224659950	BYVBKGAKUDCNJP-GOSISDBHSA-N	478.590	2.382	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1	226057459	ZQAUFNAYJBUWFW-UHFFFAOYSA-N	460.487	2.152	0	40	JEAB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)c(Cl)c1	408655036	HFWPOUKZHOJRFN-DIRVTVSLSA-N	467.703	2.391	0	40	JEAB	
COc1cc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)ccc1OC(C)=O	2394178	MBTAITSBSGZWIL-OCKHKDLRSA-N	483.502	2.325	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccc(OC)cc1	9060701	DWZPCAZIWFSURG-LEWJYISDSA-N	454.502	2.363	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)cc1	9128465	OEEJEAPTZOZGNH-UHFFFAOYSA-N	452.532	2.446	0	40	JEAB	
O=C(CCc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1	9255413	AWMJATRDBUSZCK-UHFFFAOYSA-N	498.543	2.245	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)Nc1ccccc1F	9382027	KGPVTRXLYUBJRR-UHFFFAOYSA-N	470.461	2.244	0	40	JEAB	
CCCn1nc(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O	9454803	LPJIOSRXPRKPMR-HNNXBMFYSA-N	486.550	2.241	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(-n2cncn2)cc1	9586859	RLUQTSYITLJBHA-KRWDZBQOSA-N	497.577	2.317	0	40	JEAB	
CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	9764231	NQTXAPVEGKVCFU-QFIPXVFZSA-N	491.997	2.259	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1	9909996	XVJIUHJRAFXGJA-QGZVFWFLSA-N	455.544	2.101	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccc(Cl)cc1)N(C)C	11997792	QMSMAENIOTYTAK-SFHVURJKSA-N	486.015	2.296	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)Nc2nc(CC(=O)N3CCN(c4ccccc4)CC3)cs2)CC1	12069795	XYOBPKUOIBMGAX-UHFFFAOYSA-N	486.598	2.340	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1	12556983	VGASKQKWBPHXCR-UHFFFAOYSA-N	466.322	2.342	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1)Nc1ccc(OC(F)(F)F)cc1	12902213	LTWRMOLQPIAYAC-LJQANCHMSA-N	477.439	2.450	0	40	JEAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O	13064765	DQHRMKWIOBNGJY-FQEVSTJZSA-N	456.547	2.030	0	40	JEAB	
CC(C)[C@@H](C(=O)NCc1ccco1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150983	IVPFGUSECMYAQB-KNQAVFIVSA-N	495.573	2.046	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)NCC(=O)NCc2ccccc2CN2CCCC2)cc1	14182905	VMYLVLKEYFGUHQ-UHFFFAOYSA-N	459.568	2.054	0	40	JEAB	
Cc1c(NC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)c(=O)n(-c2ccccc2)n1C	14189957	NLFLHWFIUIFHEV-IBGZPJMESA-N	470.551	2.194	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)COc3ccc(C(C)C)cc3)CC2)cc1	15730006	VTKGWGDYTFWXPJ-UHFFFAOYSA-N	475.611	2.320	0	40	JEAB	
COc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl	22229266	SMQMLKMLJRGORD-UHFFFAOYSA-N	465.959	2.431	0	40	JEAB	
COc1ccc(Cl)cc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O	22336148	RIWWJBKXGQDCRK-ZDUSSCGKSA-N	474.988	2.396	0	40	JEAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(S(C)(=O)=O)cc1	24213111	GXEZXELVJHWDDJ-GDBMZVCRSA-N	456.611	2.430	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	30015597	XCWKYHYTNHTCJG-FGZHOGPDSA-N	457.571	2.117	0	40	JEAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@@H]2C1=O)Nc1ccc(F)cc1	32597897	UPDRMJKKSURTCA-BGMJHJHJSA-N	457.508	2.323	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	32983300	AMZIGMCLCHLJMF-IFMALSPDSA-N	487.503	2.230	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(SCC(=O)NC3C4CC5CC(C4)CC3C5)nc2)CC1	34867985	VPRUGSLNGGSUAA-UHFFFAOYSA-N	464.657	2.051	0	40	JEAB	
O=C(Cn1nc2c(N3CCOCC3)nc3ccccc3n2c1=O)Nc1ccc(Br)cc1	35425623	JGUZPZRNXTUFJI-UHFFFAOYSA-N	483.326	2.282	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1	36595026	NTXBXKXWUBPQID-PMACEKPBSA-N	480.970	2.250	0	40	JEAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N[C@@H](C)CC)CC1	67245699	NIIHYGFCSSKHOX-KRWDZBQOSA-N	463.604	2.341	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C(=O)N1CCc1ccccc1	102880462	ZELOTOJOKZXBSM-FQEVSTJZSA-N	479.961	2.156	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222804618	AWGSTPKTDFLERS-CQSZACIVSA-N	485.965	2.417	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222913906	FTICUFVUMMZVOP-LJQANCHMSA-N	475.611	2.447	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	225389571	DUUKKZJFXPIZGY-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
CCCn1cc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cn1	257205148	AXWHMXPYBKWHGX-RUZDIDTESA-N	473.593	2.246	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c2ccccc2O1	260746199	QQRQDRMWSRIBJQ-MGPUTAFESA-N	492.525	2.202	0	40	JEAB	
COC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc(I)cc2)C1=O	408549196	QPTUNEHVODVCCI-NTEUORMPSA-N	451.220	2.148	0	40	JEAB	
COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2cc3cccc4c3n(c2=O)CC4)c1O	1547208459	DSJIAESAROEOJY-GOSISDBHSA-N	452.507	2.465	0	40	JEAB	
Cc1cc(CN2C(=O)CC3(CCN(S(=O)(=O)c4cccc(F)c4)CC3)n3nccc32)no1	1772596401	DPJCWWDOTPXTAZ-UHFFFAOYSA-N	459.503	2.436	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1	927675	IGBXWTLMGTUIOO-UHFFFAOYSA-N	454.531	2.421	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1	1321392	GIWFSOJYVDLDHL-HXUWFJFHSA-N	493.516	2.493	0	40	JEAB	biogenic
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1	2250825	FZSMFTRNWWBKCG-UHFFFAOYSA-N	450.524	2.476	0	40	JEAB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	8861472	WVBNAODRKHVULM-CVDCTZTESA-N	473.526	2.203	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1C[C@@H](C)C[C@H](C)C1	8923574	UOMZXMPQPUGJBC-ZKORBPAESA-N	457.980	2.265	0	40	JEAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(F)cc1	9444338	YXJRHMYMWUHZTC-CQSZACIVSA-N	466.487	2.226	0	40	JEAB	
COc1ccc(C(NC(=O)COC(=O)c2sccc2S(N)(=O)=O)c2ccc(OC)cc2)cc1	10936796	FQYZJJWLYYINGR-UHFFFAOYSA-N	490.559	2.475	0	40	JEAB	
COc1ccc(-c2nc(SCC(=O)Nc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758125	GMQLXCPBVWGUDH-UHFFFAOYSA-N	463.519	2.434	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3c4ccccc4CC[C@H]3C)CC2)cc1OC	12735571	VQSWEQYERIBJKI-GOSISDBHSA-N	473.595	2.378	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)c1ccnc2ncnn12	12760987	IFAKGEGXHZIWCE-UHFFFAOYSA-N	498.496	2.329	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O	12799173	UDLFQTIUQPAJLB-VWLOTQADSA-N	482.606	2.047	0	40	JEAB	
CCOc1cc(C(=O)NCCc2ccc(-n3cccn3)cc2)ccc1OCC(=O)N1CCOCC1	12860731	SSRQWMLRNDUMCK-UHFFFAOYSA-N	478.549	2.481	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)C[C@@H](C)O1	12898673	PGLKJHTXVMKUQK-IAGOWNOFSA-N	492.598	2.068	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccc(F)cc2Cl)c(=O)[nH]c1=O	13010092	CSLSAYNAIVCKGG-UHFFFAOYSA-N	476.892	2.170	0	40	JEAB	
COC(=O)C1CCN(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)CC1	13670024	SIDZRYIYEPVGMD-UHFFFAOYSA-N	460.552	2.443	0	40	JEAB	
CCOc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1	14249304	XDMMWGIKWJKODA-UHFFFAOYSA-N	451.545	2.286	0	40	JEAB	
Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N(C)C	15087054	ZXUMQKSJIPLKPN-UHFFFAOYSA-N	480.612	2.080	0	40	JEAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@@H]1CCCO1)[C@@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccccc21	16026218	MEFZBYYTEFJSPO-SARUBHRKSA-N	470.529	2.310	0	40	JEAB	biogenic
CN(C(=O)c1ccccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O)C1CCCCC1	16044199	YLGPLIOBDNRYSX-UHFFFAOYSA-N	461.540	2.060	0	40	JEAB	
Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1	19822673	LTWKZDFRADVXTH-NRFANRHFSA-N	458.628	2.414	0	40	JEAB	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O	20467143	JIQXDSNNDLXCEN-MJBMUZESSA-N	486.657	2.088	0	40	JEAB	biogenic,in-vitro
COc1ccc(-c2c(C)oc3cc(OCC(=O)N4CCN(CCO)CC4)ccc3c2=O)cc1	20650839	KFWVWMKGXAYKFL-UHFFFAOYSA-N	452.507	2.292	0	40	JEAB	biogenic
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(F)cc1	20674812	RUVRAOZXMFMSOZ-SFTDATJTSA-N	454.502	2.363	0	40	JEAB	
COCCOc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(C(=O)O)cc1OC	22134277	HXAQNMIPRDFMMC-UHFFFAOYSA-N	464.496	2.346	0	40	JEAB	
Cc1cc(C)c(-c2csc(NC(=O)CN3CCN(C(=O)CN4CCOCC4)CC3)n2)c(C)c1	22277960	YXZSNCOJLSZRTN-UHFFFAOYSA-N	471.627	2.150	0	40	JEAB	
Cc1cc2ncc(C(=O)N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)c(C)n2n1	22690477	VGCVKCBAANRCGC-UHFFFAOYSA-N	478.372	2.255	0	40	JEAB	
CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	23873080	JITPZVQCCBRXEQ-UHFFFAOYSA-N	478.597	2.035	0	40	JEAB	
CCCCN(C(=O)CN1CCN(c2cccc(C)c2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	27382889	IJOBUCONOLHLNQ-UHFFFAOYSA-N	470.618	2.039	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	32738637	KUVKRWVEEXINPT-JOCHJYFZSA-N	468.535	2.122	0	40	JEAB	
C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1cc2ccccc2o1	35399856	KPPKRZBLVSUCBY-KRWDZBQOSA-N	485.562	2.388	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2Cc1ccccc1F	56952706	BBXIOAGPTWQAJZ-UHFFFAOYSA-N	466.492	2.072	0	40	JEAB	
CCOC(=O)C1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1	57531039	JJSQIIJFUWSRKA-HXUWFJFHSA-N	482.541	2.363	0	40	JEAB	
CCCC(=O)N[C@@H]1CCCN(C(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)C1	58295828	QKCUXLUCKCTDGD-QGZVFWFLSA-N	477.631	2.146	0	40	JEAB	
NC(=O)C1CCN(c2ccccc2NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1	68813718	DPAFDZKPNRUEBG-IBGZPJMESA-N	486.594	2.098	0	40	JEAB	
COc1cccc(N2CCN(Cc3coc(O)c(CN4CCN(c5ccccn5)CC4)c3=O)CC2)c1	101412208	IDBAAPNGFIYLMA-UHFFFAOYSA-N	491.592	2.393	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224023899	BMUJGKHXWMQXDY-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)s1	224388859	WTZFZDIWNIPUDR-UHFFFAOYSA-N	484.625	2.292	0	40	JEAB	
Cc1cccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C	224474911	LLDJXZIYQCZUOR-IBGZPJMESA-N	462.568	2.287	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CCCC3)C(=O)[C@H]24)no1	227147935	TZHDDIARQGFJSU-PKPXASJOSA-N	468.554	2.464	0	40	JEAB	
Cc1cc(C)n(CC(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCN(C)CC3)CC2)n1	257283830	PAAAAUUJCVOOGN-UHFFFAOYSA-N	467.614	2.352	0	40	JEAB	
COC[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408597890	WESPAKDSFDGKGA-KSSFIOAISA-N	455.374	2.490	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccccc1	408626424	YUQYORWHRXMHTL-UHFFFAOYSA-N	461.584	2.037	0	40	JEAB	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604405371	RLCCRNRHLJSOQU-QGZVFWFLSA-N	469.494	2.303	0	40	JEAB	biogenic
CC(C)CN1CCC2(CCOc3cc(C(C)C)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548889841	KXHXKCAQVOGOHH-RTWAWAEBSA-N	493.670	2.323	0	40	JEAB	
COc1cc(/C=c2\sc3n(c2=O)CN(c2ccc(C(C)=O)cc2)CN=3)cc(OC)c1OC	783146	OCJFXMJBGSLCGK-JAIQZWGSSA-N	453.520	2.022	0	40	JEAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)cc1	922776	CFLAPVXFEFEQGK-QGZVFWFLSA-N	467.613	2.283	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)Cc1nnnn1C[C@@H]1CCCO1)OCCO3	1373814	OSSFJYJUMCTGMI-FQEVSTJZSA-N	489.536	2.062	0	40	JEAB	
CCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc12	2315049	KREYQEYDWMIWQD-ZBFHGGJFSA-N	498.561	2.060	0	40	JEAB	
COC(=O)c1ccc(Cn2cc(Br)c(=O)n(Cc3ccc(C(=O)OC)cc3)c2=O)cc1	2331481	LWDIRFXEUYZYIL-UHFFFAOYSA-N	487.306	2.442	0	40	JEAB	
O=C(NCCC1=CCCCC1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1	3027858	DIORHQVJZIHDKR-LJQANCHMSA-N	469.991	2.200	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC[C@H]3CCCO3)c3cnc4ccccc4c3)n2)o1	6281135	CSQPSMPCMRKEHP-LJQANCHMSA-N	475.509	2.118	0	40	JEAB	
Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)n2)cc1	8973606	CKRUETKQPXZJBR-UHFFFAOYSA-N	462.491	2.384	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)C(C)C)cc1	9329740	RCAVVTTVAJETSK-VXKWHMMOSA-N	460.619	2.064	0	40	JEAB	biogenic
Cc1ccccc1-n1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nnc1N1CCOCC1	9377184	WEULOJIPDZXAHQ-UHFFFAOYSA-N	496.593	2.082	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	9837972	XKEMWUHSBBJMOL-MRXNPFEDSA-N	494.591	2.449	0	40	JEAB	
O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)N1CC=C(c2ccccc2)CC1	12594053	VJABYGLOUQYUBJ-UHFFFAOYSA-N	497.617	2.474	0	40	JEAB	
CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccc(C)cc2)C1=O	12608608	RULNVGLJPYFZKP-JOCHJYFZSA-N	471.587	2.410	0	40	JEAB	
O=C(c1ccncc1)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1	12732042	PGLBYHAAOZJLSW-UHFFFAOYSA-N	456.568	2.245	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(Cl)cc1	12848333	HLYGAWPTDJGMPY-ZDUSSCGKSA-N	468.915	2.350	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1	13508571	NQKJTGUCUVDOCM-HSZRJFAPSA-N	491.504	2.348	0	40	JEAB	
COc1ccccc1CNC(=O)CCn1c(=O)c2sccc2n(CC(=O)N2CCC(C)CC2)c1=O	13593393	YWJOLOPNCBSPDW-UHFFFAOYSA-N	498.605	2.198	0	40	JEAB	
O=C1CCSc2ccc(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)cc2N1	14181147	NSPUBOGXOXFCPP-UHFFFAOYSA-N	455.565	2.148	0	40	JEAB	
COc1cc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)ccc1OC(C)=O	16736997	DRVVJAVYZIVZHU-ODLFYWEKSA-N	451.460	2.225	0	40	JEAB	
O=C(C[C@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2	19817483	MXQMDVZPDZSSPS-IBGZPJMESA-N	463.494	2.014	0	40	JEAB	
Cc1cn2c3c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n(C)c3nc2n1CCN1CCOCC1	20815324	ZANBAILEUAYBRG-UHFFFAOYSA-N	491.379	2.145	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCn1c(=O)n(C)c2ccccc21	21479339	HIYDTVZHVRSNEK-UHFFFAOYSA-N	456.568	2.350	0	40	JEAB	
CCc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)S(C)(=O)=O	30872867	RMEMAULVOUOHDG-UHFFFAOYSA-N	483.612	2.349	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)NC[C@@H]3COc4ccccc4O3)CC2)c(OC)c1OC	30993173	IPIUKDYJARDFAS-GOSISDBHSA-N	457.527	2.380	0	40	JEAB	
CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3ncc4ccccc4c3=O)CC2)cc1	32764456	XJDMGEVMGXIBCN-SFHVURJKSA-N	468.579	2.443	0	40	JEAB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)N2CCC(C)CC2)c2ccccc12	39556520	YFNLABMYKAQLBP-NDENLUEZSA-N	468.579	2.473	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(O)c1	54112899	MCUFAYGZEIVVJD-XZOQPEGZSA-N	494.548	2.198	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)NCc1ccc(F)cc1	57428268	UOLLJOSUKOLVOL-UHFFFAOYSA-N	467.478	2.457	0	40	JEAB	
COc1cc2ncn(CCCC(=O)N[C@H]3CC(=O)N(c4ccccc4)C3)c(=O)c2cc1OC	58003254	OCUBECMKCKMWGL-INIZCTEOSA-N	450.495	2.116	0	40	JEAB	
O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCc1ccc2c(c1)OCO2	113482603	ROJIIXRBNJCKJY-HOTGVXAUSA-N	457.577	2.331	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223432922	JXNJHXPSBBDCAU-IBGZPJMESA-N	465.547	2.154	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224530024	PPYQYYIYNXYUPC-QFIPXVFZSA-N	491.610	2.413	0	40	JEAB	
O=C(c1ccc(OCCN2CCCCC2)cc1)N1C[C@H](O)[C@@H](n2c(O)nc(=O)c3ccccc32)C1	257259754	KZVPIUNTUUWNGP-GOTSBHOMSA-N	478.549	2.025	0	40	JEAB	
CC(C)N1[C@@H]2CN(C(=O)c3cccs3)C[C@@H]2N(C(=O)C2CC2)c2ncccc2S1(=O)=O	306138513	RZELJASXWPEWEJ-JKSUJKDBSA-N	460.581	2.192	0	40	JEAB	
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cc[nH]n2)CC(=O)N1	643555986	CUPODGPOUQFFIP-GOSISDBHSA-N	461.950	2.249	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(CC1CCOCC1)CC2	1549168849	ZKMSUDJOFAAKKU-QHCPKHFHSA-N	455.599	2.411	0	40	JEAB	
Cc1nc2ccccn2c1C(=O)NC[C@H]1Cc2c(nn(C)c2C(=O)NCc2ccccc2)CO1	1565555610	LFXPWKRCQYCZQB-GOSISDBHSA-N	458.522	2.178	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	1375761	HPOUJSZDQXBJPT-UHFFFAOYSA-N	490.520	2.051	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c1	3447088	AKSFPXGBAAYXGQ-HZRUHFOJSA-N	497.957	2.417	0	40	JEAB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O	3456780	WNBYQRCOZUWTMM-NRFANRHFSA-N	458.858	2.227	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	8671430	GWENIGVDQLYKOF-UHFFFAOYSA-N	460.508	2.268	0	40	JEAB	
O=C(/C=C/c1ccccc1)N[C@H](NC(=S)N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	9086603	UCFQDXWVZKPSCQ-WQYAIIHGSA-N	470.831	2.164	0	40	JEAB	
C[C@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NC[C@H]1CCCO1	9363064	HNGFMCBVVYIERR-SMDDNHRTSA-N	456.366	2.109	0	40	JEAB	
CC(C)n1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9469170	ZHUNAUAUWKGUPT-UHFFFAOYSA-N	494.643	2.211	0	40	JEAB	
C[C@]1(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CCS(=O)(=O)C1	10385278	DVLASQIMMXTAJE-QHCPKHFHSA-N	453.520	2.390	0	40	JEAB	
COC(=O)C1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)CC1	10541902	POSIVVNHKZIHAW-UHFFFAOYSA-N	476.551	2.311	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F	12467565	AOCATHANXHJMIK-KRWDZBQOSA-N	475.502	2.015	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1	12524964	WGWPFRHBNRKJIN-UHFFFAOYSA-N	457.552	2.109	0	40	JEAB	
O=C(CN1CCN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)CC1)NC1CC1	12533795	IQYUYRVDBCFPND-UHFFFAOYSA-N	476.606	2.449	0	40	JEAB	
O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccco1	12641224	DKGFBFUTKQSWQM-FPOVZHCZSA-N	454.527	2.099	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)c1	12679913	ZPUPYTVRNFPODC-UHFFFAOYSA-N	494.639	2.184	0	40	JEAB	
CN(c1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)cc1)S(C)(=O)=O	12813071	PBRVQNNOGLLTOS-UHFFFAOYSA-N	477.568	2.009	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCn1c(=O)oc2ccccc21	12890875	ZOTDWYKRMBWWOB-UHFFFAOYSA-N	475.523	2.043	0	40	JEAB	
CCN(C(=O)CCc1cc(OC)c(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13040427	VGSISSOFQKQFHI-UHFFFAOYSA-N	482.537	2.179	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1	13151102	CROIGVGBGBCKAI-FQEVSTJZSA-N	462.572	2.149	0	40	JEAB	
COc1ccc(CN(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1	13501323	USPMRIUWXVYQKR-HXUWFJFHSA-N	454.527	2.133	0	40	JEAB	
COc1ccccc1C(=O)N/C(=C\c1cn(C)c2ccccc12)C(=O)NCCN1CCOCC1	20227952	MJKFGAQOAJFCAH-XLNRJJMWSA-N	462.550	2.406	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(C)cc1	20674649	KJSNGIAZEOCWAG-XZOQPEGZSA-N	478.549	2.248	0	40	JEAB	
CCn1c(COC(=O)[C@@H](C)N2C(=O)c3ccc(C)cc3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	22521673	TXUWVZFRIOMOIN-OAHLLOKOSA-N	498.561	2.343	0	40	JEAB	
O=S(=O)(c1cccc(Br)c1)N1CCN(C[C@@H](O)COc2ccccc2F)CC1	23408252	JZQRNTCWEKKFIX-MRXNPFEDSA-N	473.364	2.334	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(OCC)cc1	23486089	JUMFVUNBPYAOEB-UHFFFAOYSA-N	474.510	2.461	0	40	JEAB	
O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23909373	VRAVRYCIBPFWOJ-UHFFFAOYSA-N	472.958	2.481	0	40	JEAB	
COc1ccc(CN(C(=O)CN2C(=O)N[C@](C)(Cc3ccc4c(c3)OCO4)C2=O)C2CC2)cc1	27826032	HZQDUKISNBNVCO-RUZDIDTESA-N	465.506	2.468	0	40	JEAB	
COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)c1	40059665	ZBIMHEGGVYBZBC-QGZVFWFLSA-N	453.495	2.067	0	40	JEAB	
CN(CC(=O)Nc1cc(Br)ccc1Sc1nnnn1C)S(=O)(=O)c1ccccc1	62587307	IHPBGEJBYIJHCJ-UHFFFAOYSA-N	497.400	2.383	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N[C@@H](C)CCc4ccccc4)c(=O)c3s2)C1	67226312	QOALHJYSXNYQNB-PKOBYXMFSA-N	496.637	2.343	0	40	JEAB	
CCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(=O)OC)cc3)cc2C1	77200778	IWHGCUBZMKTSMF-UHFFFAOYSA-N	452.554	2.372	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4[C@@H](c5ccco5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O	101261754	LPGFHJNTNQBCKA-WSGJDMOTSA-N	460.533	2.368	0	40	JEAB	
C[C@H](NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1C[C@H]2CC[C@H]1C2	102167493	OVEWVTVJIZIPJT-WCCBULMPSA-N	478.611	2.124	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222575973	ZTHWTGNFTJICAM-HNNXBMFYSA-N	477.970	2.428	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@H]2O4)no1	245227286	JUJDCRSGAUEBHO-JKSLYCOKSA-N	464.522	2.500	0	40	JEAB	
Cc1cc(O)c2c3c1C(=O)[C@H]1c4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)OC5)[C@@]3(COC2=O)[C@@H]1O	257424922	GGZMDZYQIKVYHO-BYPCIHSKSA-N	474.421	2.355	0	40	JEAB	biogenic,in-vitro
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(NC(C)=O)c2)c(Cl)c1	408636042	KTVMBIOOBRWJTN-UHFFFAOYSA-N	455.920	2.241	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccccc3C)CC2)C[C@](O)(COc2cccc(F)c2)C1	585282125	HDDDSQHKAOLOAO-HHHXNRCGSA-N	485.600	2.440	0	40	JEAB	
O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1	1115951909	PDYUZLARTWWANU-NVQXNPDNSA-N	458.518	2.354	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(S(=O)(=O)c1cccnc1)CC2	1549166130	ALQSKANHUGOYFP-JOCHJYFZSA-N	482.606	2.485	0	40	JEAB	
CC(C)C[C@@H](C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)N1C(=O)c2ccccc2C1=O	3256328	TVQXAZNKKDPOIL-SFHVURJKSA-N	450.447	2.454	0	40	JEAB	
O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1	9126894	INCAVJOVYIYBIW-UHFFFAOYSA-N	451.526	2.436	0	40	JEAB	
C[C@H]1Oc2c(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cccc2[C@H]1C	9417769	SDCBWARLNNRZDJ-JKSUJKDBSA-N	458.536	2.489	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)COc2ccc(Br)cc2)c1	9441003	XPKYGUIUVRKADA-UHFFFAOYSA-N	471.329	2.260	0	40	JEAB	
Cc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1Cl	9517828	HEDZODDTSLZFHP-UHFFFAOYSA-N	463.929	2.288	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)ccc21	9666149	IHCICYJPCBWRAP-DEOSSOPVSA-N	467.547	2.365	0	40	JEAB	
O=C(CCCn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9883181	MFELIYKWHBCRQA-UHFFFAOYSA-N	469.563	2.397	0	40	JEAB	
O=C1NCCN(C(=O)c2ccc(Br)cc2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1	10153112	MCHILZXQOPAAKO-HXUWFJFHSA-N	485.382	2.129	0	40	JEAB	
COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2ccc(OC)c(OC)c2)n2nnnc2N1	10232305	KMYYFHUTZUXDKG-LJQANCHMSA-N	451.439	2.024	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)n(-c2ccc(F)cc2)n1	11557823	ZKQKWKURTUGHKL-UHFFFAOYSA-N	465.441	2.167	0	40	JEAB	
Cc1cccc(N2CCN(S(=O)(=O)c3c(C)cc(N4C(=O)CCS4(=O)=O)cc3C)CC2)c1	11907097	ZDPWZRJOLRONNA-UHFFFAOYSA-N	477.608	2.189	0	40	JEAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(CCO)C(=O)CCC(=O)Nc2cc(C)on2)cc1	12492541	HXAVSRFQEOZPTI-NRFANRHFSA-N	460.531	2.187	0	40	JEAB	
O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12819891	NVKBEQYCMPCQNI-UHFFFAOYSA-N	496.524	2.145	0	40	JEAB	
COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(S(=O)(=O)NCC(C)C)cc2)n1	12881324	TYHQOGQNPBJISK-UHFFFAOYSA-N	470.551	2.492	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccccc1I	12885985	WBGIOAJDFYBHJH-UHFFFAOYSA-N	499.374	2.377	0	40	JEAB	
C[C@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1nc(-c2ccccc2)cs1	12904309	BSDLNJHBGCUKEL-ZDUSSCGKSA-N	458.521	2.178	0	40	JEAB	
CCC(C)(C)NC(=O)[C@H](C(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150997	CFDATYMKZOQUES-RXVVDRJESA-N	485.622	2.441	0	40	JEAB	
Cn1c(COc2ccccc2Cl)nnc1SCC(=O)N1CC(=O)NC(=O)C12CCCCC2	14250672	WOXNXWZNRVIVHL-UHFFFAOYSA-N	477.974	2.328	0	40	JEAB	
Cc1cc(N2CCN([C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)CC2)nc(C(C)C)n1	15032855	BHTOWHMYVNAZPB-SFHVURJKSA-N	474.631	2.308	0	40	JEAB	
CCc1ccccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	16014031	KHIDQIMWNOZQQJ-CALCHBBNSA-N	459.568	2.415	0	40	JEAB	
CC(=O)Nc1ccc(C(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc1	16046036	XIJCCLQZDHZTJR-UHFFFAOYSA-N	455.540	2.388	0	40	JEAB	
COc1cc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)o2)cc(OC)c1OC	16048015	VXDAAEGMVOJGHO-UHFFFAOYSA-N	451.432	2.314	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c1	19938167	PZOUOYDLYPMXOC-JXMROGBWSA-N	473.595	2.327	0	40	JEAB	
O=C1C[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CN1CCc1ccc(F)cc1	19938262	NGPQTLFFZYDJIE-HXUWFJFHSA-N	453.514	2.290	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CCCN(c2ncccn2)C1	24761568	IZKZDJRYXQNHLN-SFHVURJKSA-N	489.598	2.140	0	40	JEAB	
Cc1cc(C)cc(-n2nnnc2SCC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)c1	25572491	RLHQJQPDRTWCDL-NRFANRHFSA-N	452.584	2.388	0	40	JEAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O	34894778	HRQHPFFOWQQPGS-VLIAUNLRSA-N	455.536	2.393	0	40	JEAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1	46551763	PVAPDRLXBJZMQI-HNNXBMFYSA-N	473.370	2.167	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Cl)sc2cc(S(N)(=O)=O)ccc21	100877407	XLFSBUKKZDANLT-UZYVYHOESA-N	453.929	2.308	0	40	JEAB	
COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]1[C@H]1C[C@@H]2[C@@H]2C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]12	170612502	AMHLPLJMBFYLMX-OYSXKVJDSA-N	486.571	2.391	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223212597	IHVPFIGMHUGOOG-IBGZPJMESA-N	479.574	2.462	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223668842	CYVNTYDZNVDBRU-SFHVURJKSA-N	489.594	2.433	0	40	JEAB	
COc1cccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1	224323652	ICXKROQLFYOUDD-UHFFFAOYSA-N	466.581	2.247	0	40	JEAB	
COc1ccc([C@@H](CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)NS(C)(=O)=O)cc1	225952995	IOZOGWSBCLALAJ-GOSISDBHSA-N	466.556	2.360	0	40	JEAB	
Cc1cccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)c1	585271732	JLCIXDMLJCBHPP-SANMLTNESA-N	456.583	2.348	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(N2CCOCC2)cc1	3340737	YWCVLYZGGQSJBJ-UHFFFAOYSA-N	459.568	2.115	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1	4141430	XJVPSXCUYRESEV-JZHHSBMOSA-N	458.470	2.431	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1	9139615	ALUGECDJOUFMTE-UHFFFAOYSA-N	491.526	2.247	0	40	JEAB	
O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)N1CCN(C(=O)c2ccco2)CC1	9337472	KQJNOIUGVQUSKJ-HHHXNRCGSA-N	486.528	2.254	0	40	JEAB	
CCCn1c(CSc2nnnn2C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9672233	MSOQHIFQJSFBEH-UHFFFAOYSA-N	463.589	2.081	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2)cc1	9712062	NVJMRWMZGCEQJH-UHFFFAOYSA-N	464.565	2.332	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	9792827	ZAJKLEODSZJNFL-UHFFFAOYSA-N	468.579	2.499	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)CC1	10813087	BPJXUEGKISKMKX-UHFFFAOYSA-N	467.526	2.276	0	40	JEAB	
CCCNC(=O)NC(=O)CN(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	11338570	SAOQDQLSBDCVNO-UHFFFAOYSA-N	482.585	2.100	0	40	JEAB	
CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1nc2cc3c(cc2s1)OCCO3	11752161	CBTUHTBLMLBAIM-CQSZACIVSA-N	475.548	2.239	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3F)CC2)c(C)c1	12555556	CFCADDCUJSRBBG-UHFFFAOYSA-N	478.542	2.288	0	40	JEAB	
COc1cn(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12982660	WGVXTZTZONOZMV-HNNXBMFYSA-N	472.523	2.315	0	40	JEAB	
Cc1cc(C)n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)nnc2n1	14188097	KBEOXGPWONLMRJ-UHFFFAOYSA-N	498.993	2.159	0	40	JEAB	
COc1ccc(-n2ccn3c(CCC(=O)N4CCN(Cc5ccccc5)CC4)nnc3c2=O)cc1	15736447	LGRJZEXYDWLKET-UHFFFAOYSA-N	472.549	2.166	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1	18233720	FZHWWZXUNUPANV-RXVVDRJESA-N	463.563	2.487	0	40	JEAB	
COc1cccc2cc(C(=O)OCCN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(=O)oc12	19618820	QVRHMGFKXJOOHC-UHFFFAOYSA-N	486.546	2.273	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1OC	20005237	PLDAYRJWOXQOQZ-HXUWFJFHSA-N	455.536	2.305	0	40	JEAB	
Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)NCCCN4CCOCC4)cc3)cc(=O)c2c1	23873005	LDYDGFHQAIJCCS-UHFFFAOYSA-N	485.562	2.354	0	40	JEAB	
COc1cc(NC(=O)[C@H](C)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc(OC)c1	36385528	DJGZAEBYGBUOAD-AOMKIAJQSA-N	455.511	2.015	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1	57520357	ZCUOVWHNAQMLAE-UHFFFAOYSA-N	451.512	2.244	0	40	JEAB	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCn1nc2ccccn2c1=O)c1ccc(F)cc1	69461073	UFALIZXCHSOZDN-JOCHJYFZSA-N	486.507	2.274	0	40	JEAB	
COc1cc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c(C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1OC	104882651	AXCWEMRGZMQGQM-JYJNAYRXSA-N	485.537	2.223	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(C)n[nH]3)C2)c(C)c1	222564224	LOGWYOCSSNMCDQ-KRWDZBQOSA-N	451.618	2.348	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	224021268	XJBLBSGPDYVGPK-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
COc1ccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	224816313	IOZCXHNNBORZAM-UHFFFAOYSA-N	464.540	2.208	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1OC	226037113	IQKOETQJNUNMEP-UHFFFAOYSA-N	475.567	2.128	0	40	JEAB	
COC(=O)CN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O	408549231	RDZZGXHNNDTXJC-VCHYOVAHSA-N	450.426	2.485	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)c(Cl)c1	408635649	GPMKWLUOPJYEPY-UHFFFAOYSA-N	486.974	2.020	0	40	JEAB	
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(Cl)c1	3272035	BPHFPEPZRDSCGD-UHFFFAOYSA-N	466.943	2.475	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)CC1	9369176	CSBHJRFSKLYSGZ-UHFFFAOYSA-N	478.571	2.413	0	40	JEAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1	9481605	ZARUONYYVKLABD-KRWDZBQOSA-N	488.635	2.394	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)c(=O)n(C)c1=O	9509285	QGZBKRLWPUUORL-UHFFFAOYSA-N	478.716	2.491	0	40	JEAB	
CCOc1cc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)ccc1OCC(=O)N1CCOCC1	9510037	COLAGNSPMGFSHU-SFHVURJKSA-N	470.522	2.357	0	40	JEAB	
Cc1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1	9783657	UCLMVCKKSSOKPK-UHFFFAOYSA-N	498.561	2.282	0	40	JEAB	
O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	9789056	JDAOUQMRLKVDEK-UHFFFAOYSA-N	483.566	2.394	0	40	JEAB	
CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)CC1	10329840	IYYQMGBIMVVNMD-UHFFFAOYSA-N	458.584	2.116	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccc(Cl)cc1	10385740	ZSJMNWXSXRXXEI-ZWKOTPCHSA-N	458.902	2.097	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	10609190	DKLRPJIPHZGPAZ-AWEZNQCLSA-N	454.574	2.497	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccccc1F)N(C(=O)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	12641119	IOVMLXIGSCGQEE-HSZRJFAPSA-N	499.539	2.493	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCN(c2ncccn2)CC1	12817181	YJXWJNDZHKQWOW-IBGZPJMESA-N	483.573	2.494	0	40	JEAB	
O=C(c1cccs1)N1CCN(C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1	12976583	JAOQIWFEBKMQKZ-UHFFFAOYSA-N	493.515	2.406	0	40	JEAB	
COc1ccccc1NC(=O)[C@@H](C)OC(=O)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C	14138690	BRYGNDBTCBYXFN-AUUYWEPGSA-N	459.524	2.329	0	40	JEAB	
CC(C)n1ncc2c(C(=O)N(C)CC(=O)N3CCN(CC(=O)NC(C)(C)C)CC3)cc(C3CC3)nc21	14157450	YELLKNSZKHBIET-UHFFFAOYSA-N	497.644	2.021	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)OCC(=O)N(C)C2CCCCC2)cc1	14359851	CTSCQGLWZZVIHF-IBGZPJMESA-N	472.629	2.430	0	40	JEAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1	14706924	GWHFONDMTYQMBJ-KDURUIRLSA-N	456.502	2.403	0	40	JEAB	
COc1ccccc1CNC(=O)[C@H](NC(=O)C1CCN(C(=O)[C@H](N)CC(C)C)CC1)C(C)C	15955407	FBHIWKOAZFZGAX-IFMALSPDSA-N	460.619	2.064	0	40	JEAB	biogenic
O=C(NCCN1CCCCC1)NC[C@H]1CCC[C@@H](CNC(=O)NCCN2CCCCC2)C1	16138046	VTWJDHBBYZPMHS-SZPZYZBQSA-N	450.672	2.363	0	40	JEAB	
Cc1ccc([C@@H](CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C)cc2)N(C)C)cc1	19819015	BPSUARILJRTBBX-BDTNDASRSA-N	450.626	2.135	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1	19856627	PUIMKTQJPKCTTH-UHFFFAOYSA-N	469.585	2.130	0	40	JEAB	
CC(=O)Nc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1	19909017	LWYVFTVWHCQUNP-QFIPXVFZSA-N	475.611	2.316	0	40	JEAB	
CCCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)CC1	20080944	HTHRZYBQRTZQOB-DEOSSOPVSA-N	487.564	2.409	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1	22732976	SLNJUGZSMIAMSK-UHFFFAOYSA-N	471.501	2.450	0	40	JEAB	
O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1	23247924	NOXZKJXAKOSAPV-OAQYLSRUSA-N	489.663	2.017	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1	23298783	AFBWNRKMMQMHQN-SFHVURJKSA-N	452.555	2.239	0	40	JEAB	
CCCn1c(N2CCN(C(=O)COc3ccccc3Cl)CC2)nc2c(C)nn(C)c2c1=O	28559173	LXSBETAKPXFOGU-UHFFFAOYSA-N	458.950	2.229	0	40	JEAB	
CCOC(=O)c1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cccc(Cl)c4)cnc32)cc1	32604191	NYZQHABYHHBYMQ-UHFFFAOYSA-N	452.858	2.446	0	40	JEAB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O	32856070	YGNBCLLVACBEPV-HXUWFJFHSA-N	467.450	2.097	0	40	JEAB	
CCOC(=O)COc1ccc([N+](=O)[O-])cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	35132205	RBSIXECIVIPZAX-DHDCSXOGSA-N	473.394	2.009	0	40	JEAB	
CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCc3cc(OC)c(OC)cc3C2)cc1	36601565	HDFOCSKQRWDCLZ-NZQKXSOJSA-N	479.620	2.264	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(O)c1	54112898	MCUFAYGZEIVVJD-DHIUTWEWSA-N	494.548	2.198	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccccn1	101487546	MDASZAFMIRNEEF-OKZBNKHCSA-N	476.574	2.127	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223386791	PUUGRYOBAPMFET-OAQYLSRUSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223668773	CYVNTYDZNVDBRU-GOSISDBHSA-N	489.594	2.433	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224996841	MBSDEDMLJYUYER-IBGZPJMESA-N	490.626	2.252	0	40	JEAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCSc2nc(C)n[nH]2)C1	260746044	PVQMQYICVPINRD-AWEZNQCLSA-N	488.035	2.474	0	40	JEAB	
O=C(NCCCN1CCOCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	408591658	JVGLWNZHELJWBI-NRFANRHFSA-N	466.003	2.068	0	40	JEAB	
CSCC[C@@H](C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)n1c(O)nc2ccccc2c1=O	524733140	YMSYQQMCEAHMCI-KRWDZBQOSA-N	453.524	2.225	0	40	JEAB	
Cc1onc(-c2cccnc2)c1C(=O)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1	643564007	UQHIEICHNZRDOX-UHFFFAOYSA-N	493.568	2.376	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)/N=c1\sccn1S(=O)(=O)c1cc(F)ccc1OC	1442513	SFUZNAIRXRCQSC-JZJYNLBNSA-N	476.504	2.372	0	40	JEAB	
CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1	2625224	UNCLEWOAFZSPIQ-JOCHJYFZSA-N	458.540	2.037	0	40	JEAB	
NC(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21	4176356	RPAXZTQJAQOJPH-UHFFFAOYSA-N	462.959	2.240	0	40	JEAB	
CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(O)cc1	6600142	NFKAAJSTSPSHTP-LJQANCHMSA-N	489.598	2.199	0	40	JEAB	
COc1cc(C2=NCC(=O)N(CC(=O)N3CCOCC3)c3sc4c(c32)CCC4)cc(OC)c1OC	6906216	RRVKFSFHFQZANH-UHFFFAOYSA-N	499.589	2.305	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2nc(CN3CCCCC3)cs2)cc1	8778344	TYEPUHJLGKEFLO-CQSZACIVSA-N	465.601	2.393	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC3CCCC3)CC2)cc1	8852660	PDBPPDAVZQFBQI-INIZCTEOSA-N	450.557	2.280	0	40	JEAB	
O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCCN2CCCC2=O)cc1	9316840	BZVDPNCNOSJQDO-IBGZPJMESA-N	485.610	2.241	0	40	JEAB	
C[C@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1	9373016	MDGQBVBOOMDJKU-HNNXBMFYSA-N	466.943	2.395	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(OC)c(OC)c3)C2=O)cc1Cl	9675118	SSZSQADPQIBHMC-MOPGFXCFSA-N	473.873	2.298	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)ccc1F	9708531	ZFAYPJJNPSNAFK-UHFFFAOYSA-N	460.574	2.398	0	40	JEAB	
Cc1ccc(Cn2c(N3CCN(Cc4cccc(C)c4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	9714253	MPYXPJJGWVGCLL-UHFFFAOYSA-N	458.566	2.411	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	9972004	RYTORLQWVDVHSA-UHFFFAOYSA-N	469.947	2.130	0	40	JEAB	
COc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1	10447384	USVLXAJVYLIUNS-UHFFFAOYSA-N	496.969	2.461	0	40	JEAB	
COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1	11457058	PAEPGRHQLISBPH-UHFFFAOYSA-N	495.985	2.238	0	40	JEAB	
COC(=O)CCNC(=S)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	12507931	GZTJOOCOBBSDFN-UHFFFAOYSA-N	451.526	2.108	0	40	JEAB	
Cn1c(=O)n(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc21	12924185	LKIUFABRQPWQCA-UHFFFAOYSA-N	454.474	2.323	0	40	JEAB	
CN(C(=O)COC(=O)c1cccc(NS(C)(=O)=O)c1)c1ccccc1C(=O)NCc1ccco1	14639055	JVNOSWDAMBAGFD-UHFFFAOYSA-N	485.518	2.401	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)CC1CCCC1	15387906	ZRQWIVYPXBYSKH-UHFFFAOYSA-N	457.980	2.338	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	20033022	GVIBLVHTJNXSGW-UHFFFAOYSA-N	493.651	2.408	0	40	JEAB	
CN(Cc1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)o1)S(C)(=O)=O	20033643	XEFOHEZUQKBJCJ-JLHYYAGUSA-N	495.623	2.175	0	40	JEAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)c(=O)[nH]c2c1	20080348	LCNWIFVKPIWSQQ-JOCHJYFZSA-N	463.517	2.047	0	40	JEAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1C	20802956	AMZTYLHBJUWYLV-QHCPKHFHSA-N	498.027	2.435	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)CC)CC1	22924970	NQCOQWGNCDPUKN-HXUWFJFHSA-N	453.547	2.115	0	40	JEAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1C	28210117	PANPWIOTYWVPSR-HXUWFJFHSA-N	475.542	2.171	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c[nH]c2c1	31810742	WTXJHLJOVHAUOR-DEOSSOPVSA-N	479.537	2.352	0	40	JEAB	
COc1ccc(CCNC(=S)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1	32639076	BKTCIRSKJWFCFB-UHFFFAOYSA-N	455.552	2.397	0	40	JEAB	
O=C(CN1CCC(CN2CCCCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	32927288	CEENREBSBSXAMI-UHFFFAOYSA-N	478.659	2.234	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c3s2)C1	33141188	PTBPPSADKRRIAL-ZDUSSCGKSA-N	474.974	2.498	0	40	JEAB	
CC(=O)S[C@H]1C[C@@H](CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OC(C)(C)C)C1	39182640	KNRUKLCMHGCYRP-STQMWFEESA-N	453.583	2.085	0	40	JEAB	
COc1cccc(-n2ccn3c(SCC(=O)N4CCN(c5ccc(F)cc5)CC4)nnc3c2=O)c1	46047591	SWTTXMYJYVUOOL-UHFFFAOYSA-N	494.552	2.469	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1	57414800	SMFRVHSQFVIPCQ-FQEVSTJZSA-N	474.558	2.419	0	40	JEAB	
OC[C@@H](c1ccc2c(c1)OCO2)N(CCc1nnc2ccccn12)C[C@@H](O)c1ccc2c(c1)OCO2	62577281	WXKPJYMZBOBKQH-VQTJNVASSA-N	490.516	2.498	0	40	JEAB	
CCOC(=O)C1CCN(c2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N)n2)CC1	67336072	LLXSGDMTJUDFMH-UHFFFAOYSA-N	454.936	2.333	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)n1	96589048	XKVJYEVDFNGEHB-UHFFFAOYSA-N	461.525	2.210	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223528642	VXEADCFGDAWMHV-KRWDZBQOSA-N	459.568	2.209	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)NC(C)C	223860295	HJXGZYYLMRLKCW-CQSZACIVSA-N	454.570	2.276	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)c1	225028975	QPNMLJGWZGATSE-UHFFFAOYSA-N	451.526	2.022	0	40	JEAB	
COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1	225430225	WDUOYSBRWFNIRI-HNNXBMFYSA-N	464.540	2.224	0	40	JEAB	
O=C(Nc1nnc(S(=O)(=O)NCCCN2CCOCC2)s1)c1ccc(Cl)cc1Cl	225533846	IOBAIMQKXSQWDA-UHFFFAOYSA-N	480.399	2.098	0	40	JEAB	
CCc1c(C(=O)N2CCC3(CC2)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO3)[nH]c2ccc(C)cc12	257205359	AYRBNNPHOYECRO-UGKGYDQZSA-N	463.600	2.103	0	40	JEAB	
Cc1cc(Nc2cc(C[C@H]3CCCN(C(=O)C4CCN(S(C)(=O)=O)CC4)C3)nc(C)n2)[nH]n1	257275601	NQAHDNSOBKLGTH-QGZVFWFLSA-N	475.619	2.013	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)C2CCCCC2)cc1Cl	408625891	XKDFYSMWDHCXEJ-UHFFFAOYSA-N	474.023	2.120	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc(C(=O)OC)c1	408629456	BMNKNDSAFZDSTJ-UHFFFAOYSA-N	484.914	2.327	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4ccc(F)cc4)C3)CC2)c1	585286001	GLQARPKKYQHICK-RUZDIDTESA-N	460.546	2.308	0	40	JEAB	
COC(=O)c1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1	3637346	KFZXKNXIHUOBTD-MFOYZWKCSA-N	453.476	2.178	0	40	JEAB	
O=C(Nc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccco1	4162322	LAYXBMRGQQFOQK-UHFFFAOYSA-N	469.519	2.444	0	40	JEAB	
CNC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1	9056350	AIRRMNKZYSQZFW-QHCPKHFHSA-N	479.558	2.418	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)c1cc2c(s1)CCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9125174	NENZXMPITVQVSB-UHFFFAOYSA-N	475.615	2.086	0	40	JEAB	
CCN1CCN(c2ccc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1	9338872	LNTXHUJPKBLPNO-GOSISDBHSA-N	488.610	2.295	0	40	JEAB	
CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9506851	NRFSUTIMGGIORO-UHFFFAOYSA-N	476.574	2.187	0	40	JEAB	
CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1	10173355	HRIUOZMYNONZAV-SFHVURJKSA-N	494.639	2.001	0	40	JEAB	
Cn1c(=O)c2c(nc(NC3CCCCC3)n2C[C@H](O)COc2ccc(Cl)cc2)n(C)c1=O	10385971	FXDDKMFOOMTFPX-INIZCTEOSA-N	461.950	2.272	0	40	JEAB	
COc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c(c2=O)SCC3)cc1OC	12140688	IEYZBBPOOXBBCW-CQSZACIVSA-N	463.581	2.285	0	40	JEAB	
Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)co1	12771871	WEYJYBSOTVCYAL-UHFFFAOYSA-N	463.537	2.472	0	40	JEAB	
Cc1cc2oc(=O)cc(COC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)c2cc1C(C)C	12797585	DEUYKCUMDXTCOH-MRXNPFEDSA-N	474.535	2.434	0	40	JEAB	
COc1ccccc1-n1nnnc1SCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	13102343	ZHNQZOQJEJVJTQ-MRXNPFEDSA-N	465.601	2.111	0	40	JEAB	
COc1cc([C@@H]2C/C(=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)ccc1O	13575528	FTPFEQADYAQLJG-JQSQVVPISA-N	470.869	2.389	0	40	JEAB	
Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1	19831120	JDEFXFKHOMLPFK-UHFFFAOYSA-N	473.371	2.270	0	40	JEAB	
Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)c1C	19929029	PZMBTFYAWNRWQR-HXUWFJFHSA-N	464.566	2.357	0	40	JEAB	
Cc1ccc(C)c(Cn2c(CN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	20354937	ULOWKONYPJALDB-UHFFFAOYSA-N	472.593	2.406	0	40	JEAB	
C[C@@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22339706	PZOGOFYZXIGXQJ-CYBMUJFWSA-N	489.413	2.496	0	40	JEAB	
CN(C)CCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1	31816459	GITYQIIQYNOUTN-AREMUKBSSA-N	493.608	2.168	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)CC1	32616409	QYSMCFKWLAVTCR-IBGZPJMESA-N	481.578	2.071	0	40	JEAB	
COc1cc(OC)cc(C(=O)N[C@@H](C(=O)N[C@H]2CCS(=O)(=O)c3ccccc32)C(C)C)c1	32841214	CLECCAWYCOGHAV-PZJWPPBQSA-N	460.552	2.493	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3nc(NCc4ccco4)ncc3Cl)CC2)cc1	32915773	SYFQYDKNUHGHRH-UHFFFAOYSA-N	491.957	2.490	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(F)cc4F)c(=O)c3s2)C1	33141193	YFHXZAAOENTJHB-GFCCVEGCSA-N	476.509	2.122	0	40	JEAB	
CCOc1ccc(NC(=O)CSc2nnc([C@H](CO)NC(=O)c3ccc(OC)cc3)n2C)cc1	33400572	XCHFVPPEWRRXSB-IBGZPJMESA-N	485.566	2.417	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc2c1CC[C@@H](C)C2	40159033	KJPJQVBIBXQECH-MCIONIFRSA-N	476.551	2.316	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)C1	67219246	BUYPVFDQJOCRLG-INIZCTEOSA-N	494.483	2.154	0	40	JEAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	102329270	HDIGMQLWKKUQNL-TUFLPTIASA-N	454.504	2.421	0	40	JEAB	
C[C@H](OC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102387006	DFRIGQFLCYNRJR-MLHJIOFPSA-N	450.557	2.404	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccc(OC)c(OC)c2OC)cc1N1CCCC1=O	216273900	VTRFTPFSXQKYBK-UHFFFAOYSA-N	450.513	2.326	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225432291	FNYVJGRXSSZCBH-GOSISDBHSA-N	478.590	2.219	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc2c(c1)OCO2	408618488	JPWYNTLCCGGYMO-UHFFFAOYSA-N	482.518	2.145	0	40	JEAB	
COc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	408621838	PGSXATNMEVZBDU-UHFFFAOYSA-N	482.002	2.301	0	40	JEAB	
Cc1c(CCC(=O)NCCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)oc2c(C)c(O)ccc12	583652786	QYCHOHMJEFEQKQ-MOPGFXCFSA-N	477.561	2.445	0	40	JEAB	biogenic
CCOc1cc(CNC[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN1CCOCC1	585272856	NEIUFJAUFASZJH-VWLOTQADSA-N	474.577	2.061	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(-c4c(C)nn(C)c4C)[nH]n3)CC2)cc1	615357579	FOAQLXFNCXCYNI-UHFFFAOYSA-N	456.572	2.319	0	40	JEAB	
COc1ccc(OC)c(/C=c2\sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)c1	2330097	BKYBNMWFWGIVHD-WQRHYEAKSA-N	455.492	2.409	0	40	JEAB	
O=S(=O)(Nc1cnc2ccccc2n1)c1ccc(NC(=S)NCCN2CCOCC2)cc1	3277220	QOKYXGFDHHPVHL-UHFFFAOYSA-N	472.596	2.049	0	40	JEAB	
Cc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1-c1ccccc1	3458993	XWTUVOHPPFEFNW-UHFFFAOYSA-N	485.614	2.445	0	40	JEAB	
COc1ccc(N2C[C@@H](NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1OC	8601699	QVYWACRTUPRVBG-SFHVURJKSA-N	487.578	2.414	0	40	JEAB	
Cc1cccc(NC(=O)CNC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1C	8727436	PLMZQTDLZZUMDS-UHFFFAOYSA-N	462.597	2.330	0	40	JEAB	
CCN(c1ccc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1)S(C)(=O)=O	8918847	KLIBWOVBEFXCLA-QHCPKHFHSA-N	455.536	2.439	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCc3ccccc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	9382407	BXOGINYFUQFMEP-UHFFFAOYSA-N	465.510	2.242	0	40	JEAB	
Cc1nc2ccccc2n1CCNC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1	9466768	ZCEGCCQKEPYNDB-UHFFFAOYSA-N	450.528	2.029	0	40	JEAB	
COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1	9518966	XRDHGYUTNOVNLF-QGZVFWFLSA-N	452.559	2.179	0	40	JEAB	
O=C(Cn1cc(C(F)(F)F)ccc1=O)OCc1cc(=O)n2cc(Br)ccc2n1	9534234	JRYSNVJGPWZBDD-UHFFFAOYSA-N	458.190	2.381	0	40	JEAB	
COc1ccc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2OC)cc1Br	10453855	WDCXRVCOUOCQSJ-UHFFFAOYSA-N	458.286	2.153	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2nnnn2C2CCCC2)CC1	13163531	ZYVICDJDTYEUOZ-UHFFFAOYSA-N	457.604	2.280	0	40	JEAB	
CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(C)c3)CC2)cc1	13375864	YFDQPGQJAZKCCB-GOTSBHOMSA-N	478.636	2.155	0	40	JEAB	
CCN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)Cc1nc2ccccc2c(=O)[nH]1	13637549	GBVMNNGRHNPQTC-UHFFFAOYSA-N	477.974	2.287	0	40	JEAB	
O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	16841783	IRQMUYHBMYWZPE-UHFFFAOYSA-N	461.009	2.310	0	40	JEAB	
CSc1nc2nc(C)c(CC(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)c(C)n2n1	19614999	ISXHKDUVCBFYSF-UHFFFAOYSA-N	468.539	2.313	0	40	JEAB	
CC(C)[C@@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc2c(c1)OCCCO2	23267434	RVNJHMZMISYKCB-AREMUKBSSA-N	472.630	2.291	0	40	JEAB	
O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc1)N1CCCC1	23744994	ABAZWXRIEATOQK-UHFFFAOYSA-N	477.033	2.092	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N3CCN(Cc4cccs4)CC3)CC2)cc1	24572664	ZZHVWPWSMWUZER-UHFFFAOYSA-N	476.668	2.097	0	40	JEAB	
CS(=O)(=O)CC[C@H]1NC(=O)N(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)C1=O	24841243	AITMGXSDTGVLOI-AEFFLSMTSA-N	473.576	2.222	0	40	JEAB	
NC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	29976404	WWKURUSFEUMUPB-QGZVFWFLSA-N	485.393	2.106	0	40	JEAB	
CC(C)OC(=O)C[C@@H](NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1Cl	31497199	MZTKPHCAHNULKX-KBXCAEBGSA-N	483.974	2.005	0	40	JEAB	
COc1ccccc1NC(=O)[C@@H](C)OC(=O)[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2	32946512	UYYVSUKHSIABGN-LSDHHAIUSA-N	478.523	2.094	0	40	JEAB	
COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@@H]2Oc1cc2c(c(O)c1OC)C(=O)O[C@@H](C)[C@@H]2O	35459124	WLSOGIGMSWCVID-BDSLSLAOSA-N	462.407	2.092	0	40	JEAB	biogenic,in-vitro
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c2c1	36360563	JBNZKGRQWBWHMB-XMMPIXPASA-N	479.537	2.352	0	40	JEAB	
C[C@@H](OC(=O)/C=C/C(=O)O[C@H](C)C(=O)NCCc1ccccc1)C(=O)NCCc1ccccc1	36757879	PGYXIJCFPYTJQO-CUVMAEJSSA-N	466.534	2.124	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)Cn1nc2c3cc(-c4ccc(OC)cc4)nn3ccn2c1=O	38487554	PFQMUSANPLEVCG-UHFFFAOYSA-N	472.461	2.245	0	40	JEAB	
Cc1ccc(O)c(S(=O)(=O)N2CCN(C(=O)c3ccc(OCc4nccn4C)cc3)CC2)c1	40156136	NKZVGGQXLOLVLE-UHFFFAOYSA-N	470.551	2.160	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	67285869	XFEJZSXEYGPZLO-OAQYLSRUSA-N	475.542	2.150	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)CC1	67300666	GCIPOTVDQOSTMD-UHFFFAOYSA-N	461.946	2.209	0	40	JEAB	
O=C(c1cccnc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1	97122944	ZXLSURILRDGGDW-IBGZPJMESA-N	452.902	2.196	0	40	JEAB	
COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O	100037755	BMLIIPOXVWESJG-SELBWQTGSA-N	482.441	2.405	0	40	JEAB	endogenous,in-man
C[C@@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	222609765	PGQUEKJCKPLPKN-LBPRGKRZSA-N	461.512	2.154	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1	222650428	VJQALOGNNYNHBT-UHFFFAOYSA-N	495.623	2.484	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222866441	IYMLTZDUGCPVBG-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
CC[C@H](NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223831940	NMBOIFHYJRSQHB-IBGZPJMESA-N	456.561	2.258	0	40	JEAB	
Cc1cc(OC[C@@]2(O)COCCN(Cc3cccc(OCCn4cncn4)c3)C2)ccc1F	585282445	KFEPZLIVPDEYCE-DEOSSOPVSA-N	456.518	2.447	0	40	JEAB	
COC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C(=O)c1ccc(Cl)c(Cl)c1	623132	DQUWSTNKPVRJJG-UHFFFAOYSA-N	455.279	2.239	0	40	JEAB	
CCOC(=O)[C@@](NC(=O)CC)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F	2050179	MXMVIVWJZGWYJN-QGZVFWFLSA-N	451.467	2.282	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1	3230048	WDEIJFBKCRLIIH-UHFFFAOYSA-N	467.503	2.406	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)O	4301589	QFZFWAIJDQHBNY-QMMLZNLJSA-N	495.642	2.152	0	40	JEAB	
O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ncccn2)CC1	8661801	QBNKKAKTQQABNV-UHFFFAOYSA-N	482.566	2.487	0	40	JEAB	
CCc1ccc2c(c1)[C@@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	8790602	FVWWFMQCZSVIQM-IYCJUYGXSA-N	461.518	2.077	0	40	JEAB	biogenic
COc1ccc(-c2nnc(SCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)o2)cc1OC	8848436	VTPKTAVONFPVGM-AWEZNQCLSA-N	453.542	2.024	0	40	JEAB	
O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1	9340820	MDUDYWOFBBBELJ-UHFFFAOYSA-N	453.524	2.464	0	40	JEAB	
CCOc1cc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc(OCC)c1OCC	9410807	SSWSVMYZHMLOML-UHFFFAOYSA-N	499.612	2.389	0	40	JEAB	
O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1	9469845	SGHXCEIVBDPRHG-UHFFFAOYSA-N	456.915	2.186	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc(-c2ccccc2)on1	9616563	GOWAVTIHISSKJD-UHFFFAOYSA-N	498.561	2.451	0	40	JEAB	
COc1ccc(OC)c(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)c1	9713454	PRZPJLXTCSJURU-UHFFFAOYSA-N	473.489	2.412	0	40	JEAB	
COc1ccc(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c(OC)c1	9715564	MINWBUVNCDDVGP-UHFFFAOYSA-N	463.508	2.073	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)c1	9781141	SREQUWGGTBLVPD-HSZRJFAPSA-N	470.551	2.049	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)C[C@H]2Oc3ccccc3NC2=O)NC(=O)N[C@H]1c1ccccc1	9797971	SYTBENKWBFTXBD-NQIIRXRSSA-N	465.462	2.191	0	40	JEAB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	12467059	WWVDXHFEDMVXFQ-UWHHFBIGSA-N	498.557	2.278	0	40	JEAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	12635688	KVLSWAOUJDUDDR-PDFGSZSQSA-N	468.506	2.484	0	40	JEAB	
O=C(CSc1nnc(Cc2ccccc2)o1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12883315	MTMZOFQXBGMBMM-HXUWFJFHSA-N	480.546	2.263	0	40	JEAB	
COc1cc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(C(N)=O)C(=O)[C@@H]45)[C@H]23)ccc1OCc1ccccc1	13555531	PLGXLSSVMHNPQA-KXYKCTRLSA-N	461.474	2.323	0	40	JEAB	
CN(C[C@H]1COc2ccccc2O1)C(=O)COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1	14640529	YBDRGBWHTNPKKD-FQEVSTJZSA-N	498.557	2.350	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@@H]1OC(=O)c2ccccc21	15989012	FUIIDGPJSFOGSC-FQEVSTJZSA-N	460.508	2.347	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc21	20487188	YJBLFAHAZAXIRK-FQEVSTJZSA-N	479.580	2.027	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N1CCN(c3cccc(Cl)c3)CC1)C2=O	23675190	ZPDASIRRFKTWPH-UHFFFAOYSA-N	476.961	2.033	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)cc1	23847008	XMXHYACHSVVSDA-QHCPKHFHSA-N	453.451	2.388	0	40	JEAB	
CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)cc1	25234038	MUFLEPKEJZGNEY-TZIWHRDSSA-N	489.613	2.309	0	40	JEAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccco3)nnc12	33169993	SYKMANMXVXVPJI-HNNXBMFYSA-N	482.566	2.351	0	40	JEAB	
CS(=O)(=O)Nc1cc(-c2noc([C@@H]3CCCN3Cc3ccc(S(C)(=O)=O)cc3)n2)ccn1	35425598	KUSDQHSLBAMLDC-KRWDZBQOSA-N	477.568	2.244	0	40	JEAB	biogenic,in-vitro
COCCn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2[nH]c1=O	57615872	LUCZZYNYWLKFLQ-UHFFFAOYSA-N	478.509	2.101	0	40	JEAB	
CN(C(=O)CN1C[C@H](c2ccc(Cl)cc2)[C@@H](c2csnn2)C1)[C@@H]1CCS(=O)(=O)C1	57773975	YOMUWIQQKWPKIT-ZACQAIPSSA-N	455.005	2.020	0	40	JEAB	
COc1ccc(CNC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)cc1OC	67235399	VPLLXBBIOFQDEL-UHFFFAOYSA-N	462.506	2.039	0	40	JEAB	
CCCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	67337650	DJDHJXFYHSMFLZ-UHFFFAOYSA-N	494.017	2.263	0	40	JEAB	
CCn1cc(C(=O)NCc2cccnc2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338582	HDOYBDOWDCJHAJ-UHFFFAOYSA-N	482.610	2.356	0	40	JEAB	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCn1nc2ccccn2c1=O)c1ccc(F)cc1	69461071	UFALIZXCHSOZDN-QFIPXVFZSA-N	486.507	2.274	0	40	JEAB	
Cc1ccc(NC(=O)NC[C@H]2CCCN(CC(=O)NC[C@@H]3CN(CC(C)C)CCO3)C2)cc1	69978535	XCIXNQGLSWOCGV-FYYLOGMGSA-N	459.635	2.302	0	40	JEAB	
COC(=O)C1=NN(c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	100909505	VBQBDXBPQRJXRL-NVXWUHKLSA-N	458.268	2.365	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(OC)c(OC)c1OC	222803892	FBSCZPDKKJSUKK-UHFFFAOYSA-N	466.556	2.220	0	40	JEAB	
CN(c1cccc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c1)S(C)(=O)=O	225076200	LTWYKTRFFLJIGK-UHFFFAOYSA-N	459.977	2.136	0	40	JEAB	
NC(=O)C[C@H]1CN(C(=O)CN2CCCCCC2=O)CC[C@@H]1Oc1cccc(Br)c1	257259250	KXNBWTQKHLDSCJ-YJBOKZPZSA-N	466.376	2.323	0	40	JEAB	
Cc1cc(C)n(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n1	257309431	UAXBHKDQRHWNQA-REWPJTCUSA-N	471.577	2.099	0	40	JEAB	
COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260751310	QDCFWUGVEZXJPB-GOSISDBHSA-N	491.610	2.412	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCCCN1CCOCC1	408635544	DIZPMLONYRLPFJ-UHFFFAOYSA-N	489.638	2.076	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OC)cc3)C2)cc1	408664385	ZMGNTZWTKFBGKG-QGZVFWFLSA-N	468.462	2.185	0	40	JEAB	
COCCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1	643558921	HESVXJHJZOZHSP-SFHVURJKSA-N	453.967	2.248	0	40	JEAB	
O=C(NCCCN1CCOCC1)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2	643584537	PXAZYPFMSCMFPN-UHFFFAOYSA-N	453.583	2.228	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCn3nnc4ccccc4c3=O)n2C)c1	2661248	YPSXYPZEGXJLLZ-UHFFFAOYSA-N	485.595	2.367	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4c(F)cccc4F)[C@@H]3SC2)s1	2785589	GSECOADNDUSKQI-LRDDRELGSA-N	484.531	2.269	0	40	JEAB	
COc1ccc(Cl)cc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O	3504056	CORODPVBCFMZAH-KRWDZBQOSA-N	481.933	2.126	0	40	JEAB	
COc1cc2c(c3oc(=O)c(CCC(=O)N[C@@H]4CCS(=O)(=O)C4)c(C)c13)CCC(C)(C)O2	8765439	KXFZKNNVQMOPGU-CQSZACIVSA-N	463.552	2.450	0	40	JEAB	biogenic
CCOC(=O)C1=C(COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)NC(=O)N[C@H]1C	9315819	FIQVPRMCEMJTHH-AWEZNQCLSA-N	462.462	2.061	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccccc2F)cc1	9515200	CAIYWNBXBYKQSX-QGZVFWFLSA-N	454.545	2.329	0	40	JEAB	
COc1ccc(CCNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cccs2)cc1	9746941	ZKYXCZUWFOOXPP-SFHVURJKSA-N	479.624	2.165	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)NCC3(c4ccccc4)CC3)CC2)cc1OC	10496390	QCLBZENHSWYGNY-UHFFFAOYSA-N	459.568	2.452	0	40	JEAB	
Cc1nc2nc(SCCOc3ccc(S(=O)(=O)N(C)C)cc3)nn2c(C)c1CCC(=O)O	12813882	ZSQKVMFDFSIQBN-UHFFFAOYSA-N	479.584	2.180	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2ccc(Br)cc2)c(=O)[nH]c1=O	12822046	PKXJLNFGSAXPJS-UHFFFAOYSA-N	487.354	2.304	0	40	JEAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	13503014	XZPNULJDCUSDBH-NRFANRHFSA-N	477.583	2.433	0	40	JEAB	
C[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1	14238070	BYHUYIDPJQFFGA-INIZCTEOSA-N	465.597	2.093	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4OC)C[C@]34C=C[C@H]2O4)cc1OC	15894277	KQPMGRQWGVRVLH-HUBRGWSESA-N	464.518	2.358	0	40	JEAB	biogenic
COc1ccc(Cl)cc1C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	16013849	TWMDPSGTWXSLTB-UHFFFAOYSA-N	493.992	2.198	0	40	JEAB	
C[C@H]1CN(C(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)C[C@@H](C)O1	16047450	ZHCPQYXDMCKZBX-HDICACEKSA-N	461.584	2.063	0	40	JEAB	
CCOc1ccccc1-n1nnc2c(=O)n(Cc3nc(-c4ccc(OC)cc4OC)no3)cnc21	16843386	RQRPPEDUWCBBOG-UHFFFAOYSA-N	475.465	2.491	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)NC12CC3CC(CC(C3)C1)C2	19110691	MFTVONUJXURZBC-UHFFFAOYSA-N	475.640	2.083	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	20032091	WJUVUTVDKKKPMV-UHFFFAOYSA-N	487.603	2.204	0	40	JEAB	
CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)CC1	20460296	UWMQAWPCZWGYIC-UHFFFAOYSA-N	491.485	2.289	0	40	JEAB	
O=c1c2ccccc2nc(SCc2cc(=O)n3ccsc3n2)n1CCCN1CCOCC1	21455616	APQMUIZETOYTKZ-UHFFFAOYSA-N	469.592	2.481	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCCN(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1	22786365	UNLIXHMXNRJJGJ-UHFFFAOYSA-N	483.579	2.276	0	40	JEAB	
Cc1cccc(CN2CCN(CC(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)CC2)c1	22805262	BPXKGGADCCBHQT-AREMUKBSSA-N	463.582	2.087	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(C)n1C[C@@H]1COc2ccccc2O1	22929880	ZBCTXJACAMFCJD-OAQYLSRUSA-N	466.582	2.024	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(=O)[nH]c1=O	23731376	CBZMSLMJYPQMEE-GOSISDBHSA-N	485.585	2.270	0	40	JEAB	
O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(Cc2cccs2)CC1	23955816	GPJDGDIJQVAHDL-UHFFFAOYSA-N	458.609	2.253	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N[C@H]1CCCC[C@H]1C	25702511	FMWXEXRVSVATDR-CJNGLKHVSA-N	450.532	2.118	0	40	JEAB	
O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	44900956	PUMGUJCTSWUZSL-UHFFFAOYSA-N	478.442	2.374	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1	57478302	DGNQMIPHVPHKFJ-QFIPXVFZSA-N	454.502	2.438	0	40	JEAB	
CCOc1ccc2sc(NC(=O)Cn3c(=O)n(C)c(=O)c4sc(N5CCCC5)nc43)nc2c1	67239685	NCVJAFZSCSPBBK-UHFFFAOYSA-N	486.579	2.404	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	67285865	HULNCYQQVATLIX-KKSFZXQISA-N	475.542	2.150	0	40	JEAB	
O=C(c1ccncc1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1	97123993	IZDOOODZIOKNIU-IBGZPJMESA-N	452.902	2.196	0	40	JEAB	
CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)O	100775157	AIMBHNMXJDCTBF-LVQVYYBASA-N	459.609	2.145	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCOc2ccc(C)c(Cl)c2)cc1OC	224190505	FECWVAWNGGHMIE-UHFFFAOYSA-N	456.948	2.481	0	40	JEAB	
COc1cccc2cc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)oc12	224459942	JIPFRYJYTLPTDA-UHFFFAOYSA-N	460.508	2.271	0	40	JEAB	
Cc1nn(C)cc1NC(=O)CN1CCO[C@H](c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)C1	257282257	OTAYYIQSXDBZLD-NRFANRHFSA-N	460.485	2.363	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)cc1Br	408658488	KYNDUTVUPFJTBP-OYUDYFSCSA-N	461.312	2.355	0	40	JEAB	
COc1ccc(CC(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)cc1C	643564126	MFCWTDZLGLPAGI-PMACEKPBSA-N	473.614	2.365	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3cccc(N)n3)CCOc3ccccc3C(=O)N(CC1)CC2	643574098	BTHFCRBZGKLZKA-UHFFFAOYSA-N	479.581	2.337	0	40	JEAB	
COc1ccc(/C=c2\sc3n(c2=O)CN(c2ccc(I)cc2)CN=3)cc1	2259629	XOMITDJOXAVRSZ-YVLHZVERSA-N	477.327	2.407	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C(C)(C)C)C3)c(=O)n(C)c1=O	3316427	WXVMFXUDNONFSM-AWEZNQCLSA-N	478.549	2.405	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CC[C@H](Cc2ccccc2)C[C@H]1C1(C3)C(=O)N(C)C(=O)N(C)C1=O	4294859	YPGAJWXIAHOGKI-CTNGQTDRSA-N	499.571	2.424	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	8426236	FKSSSKXNNNGWPQ-UBXANZILSA-N	450.516	2.425	0	40	JEAB	
Cn1c(NCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C	9434991	CBRCBVATDAVAOV-UHFFFAOYSA-N	453.886	2.476	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1cccc(OC(F)F)c1)Nc1ccccc1C(=O)NC1CC1	9502151	JFCDXLBNJOQQSD-UHFFFAOYSA-N	461.421	2.092	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccccc1C(=O)NCc1ccco1	9533644	XNEQEUBQPVRQEE-RUZDIDTESA-N	474.473	2.378	0	40	JEAB	
CN(C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	9587425	FMLXYJRFGPVEEK-MRXNPFEDSA-N	459.549	2.403	0	40	JEAB	
COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)n2)cc1	9844573	LKTUOYWQXHOPKC-UHFFFAOYSA-N	470.551	2.492	0	40	JEAB	
COc1ccc(Cl)cc1N1CCn2c1nc1c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n1C	10272343	PSJQMAAXPGMQOS-UHFFFAOYSA-N	495.923	2.454	0	40	JEAB	
CCOc1ccc(-n2nnnc2S[C@H](C)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	11692843	UOMKLZQLHJLXKU-ZACQAIPSSA-N	466.567	2.349	0	40	JEAB	biogenic
CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1	12322779	FUYYNODMLFYPIV-LJQANCHMSA-N	472.505	2.356	0	40	JEAB	
COc1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1S(=O)(=O)N1CCOCC1	13134547	GYPRWRFJSBIWOC-UHFFFAOYSA-N	475.523	2.043	0	40	JEAB	
CC1(C)SC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)NC1=O	14142074	ILJIBJTUXQCIMI-CQSZACIVSA-N	499.964	2.202	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CC1(CC(=O)N2CCOCC2)CCCC1	14244826	PTFVICDYTRGKQW-UHFFFAOYSA-N	467.588	2.083	0	40	JEAB	
NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16011470	UCWNZINQGKHXGV-YQYRJILISA-N	487.343	2.180	0	40	JEAB	
CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)n[nH]c1=O	18023012	YGAJAVZAVMDEOK-GASCZTMLSA-N	467.617	2.379	0	40	JEAB	
Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1	19823595	XJFSPJTWXXYVAT-HXUWFJFHSA-N	458.628	2.333	0	40	JEAB	
O=C(NCC(=O)N(CCN1CCOCC1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1	20142432	CTABXSSTISZAES-JOCHJYFZSA-N	488.610	2.032	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc2c(c1)OCO2	21182466	AVPWVEPNVWEHDI-UHFFFAOYSA-N	489.502	2.013	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(C)c(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c1	21964665	IOCQQDHGVQYLEO-UHFFFAOYSA-N	456.568	2.437	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCN2CCOCC2)cc1Cl	22269805	CCADPZIURHNFOV-OAQYLSRUSA-N	496.029	2.077	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(F)(F)F)cc3)c(=O)n2[C@@H]1c1cnn(C)c1C	22712468	JERYIIBVUFNGHW-QJKHOBJASA-N	476.480	2.469	0	40	JEAB	
O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2ccccc2F)CC1	32074803	SRDGKQLUHREIJE-SFHVURJKSA-N	468.485	2.104	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCN(C[C@@H]2CCCO2)CC1	33028364	ARBCOWYRFCGLKH-HNAYVOBHSA-N	494.054	2.202	0	40	JEAB	
CCCCN1C(=O)CC[C@@H](C(=O)N2CCN(CC(=O)N(C)C)CC2)[C@@H]1c1ccc(OC)cc1	36384498	BTUWTFRYFFBDCY-QPPBQGQZSA-N	458.603	2.007	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)cc2)c1	36442630	OVKOCRQKYIZJOP-UHFFFAOYSA-N	470.595	2.141	0	40	JEAB	
NC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)CC1	40160549	QPUORKDCJJQEQJ-UHFFFAOYSA-N	461.971	2.425	0	40	JEAB	
CSc1ncccc1C(=O)N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)CC1	43942766	HVSXJPLUJRDTRO-UHFFFAOYSA-N	470.551	2.182	0	40	JEAB	
CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cc1nc2nc(C)cc(C)n2n1	57730899	QVNCLFNDKQIGQX-MRXNPFEDSA-N	467.480	2.381	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)N(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)CC2)c(F)c1	62736147	LURSHMZFKIQRPQ-IBGZPJMESA-N	493.626	2.428	0	40	JEAB	
C[C@H]1C[C@H](C)CN(Cc2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)cc2)C1	69636368	DXYYODUVWMWBBJ-PMACEKPBSA-N	498.649	2.215	0	40	JEAB	
Cc1nn(C)cc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@](C)(N=2)[C@H]1C(=O)Nc1ccccc1	103692557	LJEIJQGNUQHADF-SIJASCKYSA-N	485.569	2.367	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	108031365	CCYNHLZBTYSTOR-JOCHJYFZSA-N	457.596	2.236	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223484009	BUHHCFNDNHHRRV-QFIPXVFZSA-N	473.595	2.251	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223787444	OYRAXTQXIKKXIZ-INIZCTEOSA-N	495.573	2.162	0	40	JEAB	
CCS(=O)(=O)Nc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	224384789	MKBKLLYTNAUTDZ-UHFFFAOYSA-N	495.623	2.432	0	40	JEAB	
O=C(NCC(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1)c1nc2ncccn2n1	257255517	KHUDFOVJFRTSDB-KRWDZBQOSA-N	462.901	2.328	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1OC	260951407	XZBKOKOGRFKBTN-LSDHHAIUSA-N	484.596	2.139	0	40	JEAB	
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)NC[C@@H]1CCCO1	408600437	YIDRRMYNDGZDBH-KRWDZBQOSA-N	451.980	2.140	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc(C(=O)OC)c1	408621869	PPGKXTVQNZKSSU-UHFFFAOYSA-N	499.339	2.427	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N[C@H]1c1ccc(O)c(OC)c1	408732017	ODAVGSGZXDFIGR-IYMWYRQMSA-N	496.541	2.336	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1cccs1	627556	UIFDIWGOEHSQCX-DPWKNNTCSA-N	454.529	2.395	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)CSc2ccc3ccccc3c2Br)c(=O)n(C)c1=O	3232988	PZGYWROHTCBDJB-UHFFFAOYSA-N	492.351	2.100	0	40	JEAB	
CC(C)CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1	9290987	MMGXSROTWLNEGX-UHFFFAOYSA-N	462.957	2.432	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)CC1	9518899	MQIUVWANHOQCEK-UHFFFAOYSA-N	490.560	2.040	0	40	JEAB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O	9777958	WGVVPNJLFUXCAT-JOCHJYFZSA-N	458.515	2.029	0	40	JEAB	
C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	9876138	XIFVJNCASPYBQJ-JOCHJYFZSA-N	492.504	2.155	0	40	JEAB	
C[C@@H]1Sc2ccc(C(=O)OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)cc2NC1=O	10985147	WMHKNJQYIHMKAA-VIFPVBQESA-N	467.425	2.448	0	40	JEAB	
CCS(=O)(=O)N(C(=O)C(C)C)c1ccc2c(c1)c(C(=O)OC)c(C)n2S(=O)(=O)CC	12275457	WTPKZFXUKNAARM-UHFFFAOYSA-N	458.558	2.273	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1	12762688	OMNHAGGHXGZVIY-UHFFFAOYSA-N	492.557	2.049	0	40	JEAB	
O=C(NCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NCc1ccc(F)cc1	12775831	OGMMFWBZLIFAKG-UHFFFAOYSA-N	456.474	2.231	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1	12868282	JGFPEYKPVYVYFK-FQEVSTJZSA-N	473.551	2.400	0	40	JEAB	
Cc1cc(C)c2c(c1)[C@@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	12882736	WDOSHAZEVLFMIE-PTNLABRWSA-N	461.518	2.131	0	40	JEAB	biogenic
O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N[C@@H](CSCc1ccccc1)C(=O)O	12901430	GTXABNCJCUZZDX-IBGZPJMESA-N	453.520	2.224	0	40	JEAB	biogenic
CCCN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)[C@@H]1CCS(=O)(=O)C1	13041071	FWNDJYQKOMHGHY-QGZVFWFLSA-N	465.645	2.474	0	40	JEAB	
O=C(CSCC(=O)OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Nc1ccc(F)cc1	13165073	XXUFMODKTUOJMG-IBGZPJMESA-N	494.566	2.261	0	40	JEAB	
O=C(CC[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20642607	WMWMUWNWRATZPC-IBGZPJMESA-N	491.573	2.208	0	40	JEAB	
CCN(CC)S(=O)(=O)c1c(C)nn(CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1C	22135207	ZYTGJNACFMIJMH-UHFFFAOYSA-N	497.687	2.111	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(C(=O)CN4C(=O)CCOc5ccccc54)CC3)n2)cc1	22324141	YIPMLUZFGKZEPZ-UHFFFAOYSA-N	477.521	2.205	0	40	JEAB	
COc1cc(F)c(S(=O)(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1OC	23148523	MDRGQDLVGHVYAU-CQSZACIVSA-N	477.514	2.449	0	40	JEAB	
O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(c3ncc(Br)cn3)CC2)c2ccccc21	36356843	WKJPCIKPRXLKHU-GOSISDBHSA-N	474.315	2.226	0	40	JEAB	
CCCCN1C(=O)CC[C@H](C(=O)N2CCN(CC(=O)N(C)C)CC2)[C@H]1c1ccc(OC)cc1	36384499	BTUWTFRYFFBDCY-XUZZJYLKSA-N	458.603	2.007	0	40	JEAB	
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)Nc3ccc4c(c3)OCCO4)C(=O)[C@H]1C2	36576346	YWGMPOKSAADWDW-QGZVFWFLSA-N	467.478	2.193	0	40	JEAB	
COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4cc(OC)ccc4OC)c(=O)n3c2)cc1	44169882	LGMBWSWVFLXGDU-UHFFFAOYSA-N	477.477	2.413	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(NC(=O)c3cc(C)oc3C)s2)CC1	70634991	YKAWPRFHPXYKAU-UHFFFAOYSA-N	453.546	2.393	0	40	JEAB	
O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	89840373	BRGLOPWKFZPPBE-UHFFFAOYSA-N	473.580	2.135	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223451124	GGCSSWXYKQXPCL-HXUWFJFHSA-N	494.589	2.001	0	40	JEAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223737892	YNZDVKCPYXMVQK-KRWDZBQOSA-N	469.563	2.307	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224620542	WUEQUWJTVLXHQA-JOCHJYFZSA-N	492.617	2.425	0	40	JEAB	
Cc1nc(C(=O)N2CCC[C@@](C(=O)N(C)C)(c3ccccn3)C2)cc(C2(C)CCN(C)CC2)n1	257226221	FJRINRQTZVJLPD-SANMLTNESA-N	464.614	2.426	0	40	JEAB	
COc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc(I)c1OCC(=O)O	409193652	KURNNRALUSENLH-WZUFQYTHSA-N	491.263	2.408	0	40	JEAB	
COc1ccc(Cn2nc3n(c(=O)c2=O)CC2(CCN(C(=O)/C=C/c4cccs4)CC2)C3)cc1	585105978	VXNWBDSJGXCIGS-CMDGGOBGSA-N	478.574	2.402	0	40	JEAB	
CC(C)=C1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@H]32)n2c1nc1ccccc1c2=O	1086455187	LCHQPVCRYDVSTJ-MATUZCBOSA-N	485.544	2.151	0	40	JEAB	biogenic
CCCn1c(Cn2nnc(-c3ccccc3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	8746007	ZVSIKGKJWOVZOO-UHFFFAOYSA-N	467.555	2.169	0	40	JEAB	
O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	9253691	RFZSJPJDXVKGMW-UHFFFAOYSA-N	465.894	2.333	0	40	JEAB	
O=C1NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@H]32)C(=O)N1C1CCCCC1	9266825	YTPAOGPHPBFITJ-AVRWGWEMSA-N	463.538	2.397	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	9303051	QMQYCPZNPNJDTN-GDNALLQQSA-N	479.508	2.312	0	40	JEAB	
Cc1cc2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c3ccccc3n2n1	9632975	DPJMOHSLZUXJOB-UHFFFAOYSA-N	465.535	2.473	0	40	JEAB	
COc1cc(C(=O)NCc2ccccc2CN2CCCC2)ccc1OCC(=O)N1CCOCC1	9640893	QRVRUOYRBNZVTP-UHFFFAOYSA-N	467.566	2.459	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1	9642506	WTIJEAOEZDSSFH-GOSISDBHSA-N	475.567	2.329	0	40	JEAB	
O=C1C[C@H](C(=O)Nc2ccc3c(c2)OCCO3)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1	12409538	ZOLFRYITSQLVIV-KRWDZBQOSA-N	473.489	2.168	0	40	JEAB	
COc1cccc(-n2cnn(CN3CCN(S(=O)(=O)N4CCCCCC4)CC3)c2=S)c1	12552570	PTZDYXFRRCSDJT-UHFFFAOYSA-N	466.633	2.108	0	40	JEAB	
CC(C)(CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)N1CCOCC1	12553838	WXQBYQQBVGPXQW-UHFFFAOYSA-N	478.659	2.302	0	40	JEAB	
CCCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nc2cc(Cl)ccc2c1=O	12580995	LGLUJPALUVVSFY-UHFFFAOYSA-N	474.974	2.389	0	40	JEAB	
Nn1c(Cc2ccccc2F)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12639203	UNKHSJBLUKZKJF-UHFFFAOYSA-N	490.586	2.237	0	40	JEAB	
C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12676566	JHYLVOLIDMDCCM-SFHVURJKSA-N	471.579	2.132	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C	12813828	KDEDGBROJGCYNZ-AWEZNQCLSA-N	477.514	2.190	0	40	JEAB	
O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1	13127693	WKUQLPQVFDWBED-UHFFFAOYSA-N	492.964	2.395	0	40	JEAB	
CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1	14139316	ZYTMRSQGKAKEJP-DEOSSOPVSA-N	452.511	2.155	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2cc(C)n(CCOC)c2C)cc1	14201433	ARBGXNSNRAFJPV-UHFFFAOYSA-N	466.556	2.245	0	40	JEAB	
O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	14255276	MHNOHZXJLOBOPR-UHFFFAOYSA-N	469.441	2.146	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C2=O	15613950	WZNZHVCMKGMMQM-WIUDPPPLSA-N	454.449	2.295	0	40	JEAB	
COCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C#N)c3)CCC[C@H]2O)cc1	15672286	IVNAOGIVVCEGCM-FGZHOGPDSA-N	452.511	2.371	0	40	JEAB	biogenic,in-vitro
COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccnc2)cc(OC)c1OC	15906087	WHJGKYMUZBYMGY-YZVOILCLSA-N	455.389	2.211	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	16009691	IHFQYUPHFZQLSY-DRMCAJHRSA-N	457.889	2.089	0	40	JEAB	
Cc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C	16506266	LVMXMWAFAOIUEB-UHFFFAOYSA-N	495.623	2.022	0	40	JEAB	
CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(Cc3ccccc3)CC2)cc1	19820956	KQEAUQQNIUJAOS-GOTSBHOMSA-N	462.637	2.006	0	40	JEAB	
O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1CCN1CCOCC1)Nc1ccc(F)cc1	19914035	CNSBMEOPWZRBPT-FQEVSTJZSA-N	456.543	2.489	0	40	JEAB	
Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(CCN4C(=O)c5ccccc5C4=O)nc3c12	20622730	KUSIQVHUNLGPBA-UHFFFAOYSA-N	487.564	2.257	0	40	JEAB	
COc1cc(C(=O)N[C@@H](CN2CCOCC2)c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1	23995709	UZFAHYHPRLMIAR-QHCPKHFHSA-N	497.592	2.045	0	40	JEAB	
CCn1c(CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	24992339	JPXJRKZTNVLDFR-QHCPKHFHSA-N	483.550	2.036	0	40	JEAB	
Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)NCc2nc3ccccc3[nH]2)n1C	33320750	FSKSFFIORVWGLW-UHFFFAOYSA-N	488.577	2.315	0	40	JEAB	
C#CCOc1c(OCC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-]	33720477	UCLVMBAWHPDYHV-DHDCSXOGSA-N	469.406	2.478	0	40	JEAB	
COc1cc2ncn(CC(=O)N[C@H](C)C(=O)Nc3nc4ccc(C)cc4s3)c(=O)c2cc1OC	36601498	XIEZMEKPGJYIEW-CYBMUJFWSA-N	481.534	2.475	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@H]1c1cccc(OC)c1OC	37866381	DGKVEKQBCLEETC-LJQANCHMSA-N	463.490	2.485	0	40	JEAB	
CCOC(=O)Cc1csc(NC(=O)CN2CC(c3nc(-c4ccccc4OC)no3)C2)n1	90567253	FYSMGQNGOZSXQR-UHFFFAOYSA-N	457.512	2.345	0	40	JEAB	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1O)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(c4ccccc4O)C(=O)[C@@H]3[C@H]12	100568415	LCAQLWJRGUQMJA-UJDPGOKISA-N	456.454	2.071	0	40	JEAB	
CN[C@@H]1CCc2cc(OC)c(OC)c(OC)c2-c2cc/c(=[N+](/C)CC(OC)OC)c(O)cc21	103586439	NBSNRQQBHSDJRI-GOSISDBHSA-O	459.563	2.313	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222380321	COYQQPFCPAFJRU-OAHLLOKOSA-N	453.511	2.203	0	40	JEAB	
Cc1ccc(-c2noc(CN(C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1	225565189	LKLDLJMJXYXJFD-UHFFFAOYSA-N	456.524	2.338	0	40	JEAB	
COc1c(F)cc(CC(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1S(N)(=O)=O	515425342	ZRAADXAIQFHUCG-UHFFFAOYSA-N	470.469	2.424	0	40	JEAB	
COc1ccc(CN2C[C@@]3(CCN(C(=O)C4CC(O)C4)C3)Oc3ccccc3S2(=O)=O)cc1	585091864	SXANBEDCPWBESD-MORLXBONSA-N	472.563	2.021	0	40	JEAB	
CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C1CCN(C)CC1)CC2	643581761	XXCGBQXJPFJCJN-QFIPXVFZSA-N	450.668	2.401	0	40	JEAB	
CC(C)N1CCOCCOc2ccc(C(=O)N(C)C[C@@H](O)CO)cc2Cc2cccc(c2)C1	2037949509	OWBBVZPMQXHPTG-XMMPIXPASA-N	456.583	2.322	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6905052	DETORQXMWXQCRL-IBGZPJMESA-N	485.541	2.110	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(C)o1	8854446	OKHMIKODDQRUBH-CYEGBWLXSA-N	452.488	2.428	0	40	JEAB	
Cn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O	9126747	SLOSQZWCFBVXNM-CQSZACIVSA-N	458.316	2.295	0	40	JEAB	
COc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC	9410398	WKZDHDBRHPLMAM-UHFFFAOYSA-N	493.557	2.389	0	40	JEAB	
COC(CNC(=O)c1cccc(NC(=O)C[C@@H]2SC(Nc3ccccc3)=NC2=O)c1)OC	9439242	QNYSKZJEKRHVNG-KRWDZBQOSA-N	456.524	2.474	0	40	JEAB	
O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(C2CCCCC2)CC1	9529905	YMIGWVNCQSKKHU-VQTJNVASSA-N	462.641	2.457	0	40	JEAB	
CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O	9585828	DXPDXIKLKIOBFZ-QFIPXVFZSA-N	490.438	2.332	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccc(Cl)cc2)cc1	9806540	FNISRNHXGVFVBA-MRXNPFEDSA-N	451.932	2.257	0	40	JEAB	
Cc1cccc2nc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)cc(=O)n12	9909198	DXQTVGKAIALWGB-UHFFFAOYSA-N	499.574	2.366	0	40	JEAB	
Cn1nc(I)cc1C(=O)Oc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1	9971108	YJGUVPVWDQFWNH-GXFFZTMASA-N	459.265	2.032	0	40	JEAB	
O=C(NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1cccc(N2C(=O)CCS2(=O)=O)c1	11907113	NZVCMCIOENGXCL-OAQYLSRUSA-N	499.570	2.093	0	40	JEAB	
C[C@]1(CSc2ccccc2C(=O)NCc2ccc(N3CCCC3=O)cc2)NC(=O)NC1=O	12814948	QKUIFESUXPOTMJ-HSZRJFAPSA-N	452.536	2.434	0	40	JEAB	
COc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1	13119984	GNVNSOYFWOSZOV-UHFFFAOYSA-N	470.551	2.425	0	40	JEAB	
CCC[C@@H](C(=O)NCc1ccco1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150979	MBVVNSXCVKRSOJ-CTNGQTDRSA-N	495.573	2.190	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)CC1	14231775	ABBWSPDWHZZLQJ-UHFFFAOYSA-N	451.589	2.441	0	40	JEAB	
COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(F)c2)cc1	16955019	HJZLRQIGVVRBMD-UHFFFAOYSA-N	482.497	2.113	0	40	JEAB	
Cn1cc(C(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	17149076	NTHIUNLIDQAQJR-UHFFFAOYSA-N	496.571	2.023	0	40	JEAB	
COc1ccc(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c(OC)c1OC	20244301	PIABHQGPKXMHDL-UHFFFAOYSA-N	465.572	2.258	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)NC(=O)N[C@H]1CC	22139946	SRHCUDKHSWPAFS-HNNXBMFYSA-N	499.973	2.190	0	40	JEAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nc(-c2ccco2)nc2ccccc12	22188912	PFPUBNABUCUYCH-HNNXBMFYSA-N	488.591	2.134	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)CN2CCN(S(C)(=O)=O)CC2)c2c[nH]c3ccccc23)cc1	35351401	RQNYUBHFDOTNQW-OAQYLSRUSA-N	470.595	2.002	0	40	JEAB	
COC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(F)c(Cl)c1)C(=O)OC	44889916	MRNJXLYPVVSTHI-YJBOKZPZSA-N	452.870	2.354	0	40	JEAB	
COc1ccc(-n2ccn3c(SCC(=O)N4CCN(c5ccccc5F)CC4)nnc3c2=O)cc1	46047190	JHZVKQVZBHPRPO-UHFFFAOYSA-N	494.552	2.469	0	40	JEAB	
CNC(=O)CN1CC2(CCN(Cc3ccc(F)cc3)CC2)COc2ccccc2S1(=O)=O	96037196	BOLKNMOCTPTMJH-UHFFFAOYSA-N	461.559	2.237	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccncc1)S(C)(=O)=O	223043586	WCGSMNGTPGDFBP-DEOSSOPVSA-N	494.617	2.229	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)c1	224104359	OBFDXGYANKENSO-UHFFFAOYSA-N	466.537	2.241	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	224296151	AVYZYNGNIBNTKC-UHFFFAOYSA-N	454.570	2.227	0	40	JEAB	
CO[C@@H]1CN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC[C@]12CCCO2	257309383	UASFCBZWJWOUCS-IFMALSPDSA-N	451.589	2.070	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257328900	XHNNPPGNAGITPQ-NRFANRHFSA-N	458.024	2.315	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1	408731795	NASMMHAEEFZCKP-HSELDNCXSA-N	494.525	2.350	0	40	JEAB	
COc1ccc(-c2nc3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1OC	2396600	ZILDVJUQJUQFBR-ZDLGFXPLSA-N	455.492	2.409	0	40	JEAB	
CCCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(NS(C)(=O)=O)cc1	6088623	NMBNRPCSFGZUER-UHFFFAOYSA-N	453.590	2.068	0	40	JEAB	
C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1cccnc1	8990204	SCEQACNZUBJXDW-MUYFXNHWSA-N	476.574	2.127	0	40	JEAB	
Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1	9316974	GIVBQGJLDLAFGO-UHFFFAOYSA-N	480.340	2.229	0	40	JEAB	
O=S(=O)(c1cccc(CSc2nnc(NC[C@@H]3CCCO3)s2)c1)N1CCOCC1	9448323	OFSXUALHDZAQFB-HNNXBMFYSA-N	456.615	2.442	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1Cl	9580449	ITHNGPYZQMWQOR-UHFFFAOYSA-N	465.959	2.450	0	40	JEAB	
CCOC(=O)CCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1	9613233	KWFMLSDIJFWLFK-QGZVFWFLSA-N	488.562	2.443	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2C)cc1	9615173	IRSZXQJXEXSIPR-UHFFFAOYSA-N	496.593	2.321	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)OCC(=O)N(C)C2CCCCC2)cc1	9631065	CTSCQGLWZZVIHF-LJQANCHMSA-N	472.629	2.430	0	40	JEAB	
O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1	9631920	MWBSWBMFOWQKOX-UHFFFAOYSA-N	465.959	2.450	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N3CCN(c4ncccn4)CC3)nnc2N2CCCC2)cc1	9876084	QGZLUMCPDOGYHC-UHFFFAOYSA-N	464.599	2.407	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	9969163	JLZUSXRLPPQADC-HXUWFJFHSA-N	490.534	2.357	0	40	JEAB	
Cn1cc(C(=O)N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666186	NVTCBXIOEBWJFO-UHFFFAOYSA-N	489.507	2.178	0	40	JEAB	
C[C@@H](c1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)n1-c1ccc(F)cc1)N(C)C	12516455	QNEDLGPVJZRVEW-AWEZNQCLSA-N	489.577	2.407	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c(=O)n(C)c1=O	12890678	FALNHAUPXSRFLW-GFCCVEGCSA-N	477.518	2.422	0	40	JEAB	
COc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1	13502918	XLKPZNOAYCHMLJ-UHFFFAOYSA-N	485.562	2.220	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503331	OYBWUKVSCXBGPO-ZJSXRUAMSA-N	487.622	2.314	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1	14083517	RLJDGNBMXXEIGB-UHFFFAOYSA-N	461.566	2.448	0	40	JEAB	
C[C@@H](NC(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1ccc(S(N)(=O)=O)cc1	14199228	INPZNHYQVBONPI-CQSZACIVSA-N	468.564	2.432	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nnc1C1CC1	14230199	XYJZHDXRWBIOCR-UHFFFAOYSA-N	471.608	2.471	0	40	JEAB	
CCCc1cc(O)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1	15187153	SOTNQNMHGJDESP-UHFFFAOYSA-N	466.585	2.195	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](CCSC)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1	15956873	WENKXTDNDCVSFA-XXPWESIGSA-N	467.547	2.382	0	40	JEAB	biogenic
CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)cc1	17306560	HJPTUZNJAWSICT-UHFFFAOYSA-N	458.474	2.422	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cccc(Cl)c1	17908721	VEPQCKLZNVJTSP-CXAGYDPISA-N	456.973	2.296	0	40	JEAB	
CCCCCCc1nc(SCC(=O)NCCCC(=O)OC)c2c(=O)n(C)c(=O)n(CCC)c2n1	19317749	ZSRCHWKWMLMGHZ-UHFFFAOYSA-N	493.630	2.185	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)c(C)c1	22246490	VRCYRESVBMNNEX-NRFANRHFSA-N	457.596	2.225	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)CC1	22247263	VJQUNGXDPHUPBF-NRFANRHFSA-N	489.594	2.194	0	40	JEAB	
CC(C)c1noc(COC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)n1	22751359	MKJAVFAUEOHBMB-CQSZACIVSA-N	488.360	2.232	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCc3cnn(-c4ccccc4)c3)CC2)cc1	25061551	SBMJJEFTCSQXOE-UHFFFAOYSA-N	497.577	2.265	0	40	JEAB	
C[C@@H]1CN(Cc2csc(NC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)n2)C[C@@H](C)O1	28939944	ZELZKISHZBDFOY-HZPDHXFCSA-N	479.628	2.187	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	35355025	OQXCJKOIDXUFDN-NRFANRHFSA-N	489.569	2.267	0	40	JEAB	
O=C(NCc1ccccn1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1	36357149	KSDUJOZWLOCDCS-SFHVURJKSA-N	456.568	2.316	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1cccc(Br)c1	67286211	AXQBAKZRBRDAAE-GOSISDBHSA-N	495.374	2.394	0	40	JEAB	
O=C1C(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CCC1=CCCCC1	84459134	HIEBMNVKFPQYQT-UHFFFAOYSA-N	454.527	2.172	0	40	JEAB	
COc1ccc([C@@H](C)Nc2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)cc1OC	102911959	CYXIDYPKSYGBMQ-GFCCVEGCSA-N	463.450	2.388	0	40	JEAB	
NC(=O)Cn1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c2ccccc21	108933398	LVJIUSWCMUXACZ-MFOYZWKCSA-N	496.321	2.421	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1	222669556	LYZYXCNGTIFOHO-UHFFFAOYSA-N	475.596	2.221	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224122894	QFKJRKPSJUKJCX-NRFANRHFSA-N	478.590	2.382	0	40	JEAB	
CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@H](Cc2ccc3nccn3c2)C1	257235949	HAEWIIPJEIOLSP-HXUWFJFHSA-N	450.539	2.326	0	40	JEAB	
O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1	408616152	WPLURRZFNZBAEY-KRWDZBQOSA-N	470.957	2.394	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(NC(C)=O)cc2)c1	408648571	ZHIGCFRNKOUCIZ-UHFFFAOYSA-N	464.496	2.008	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408672451	ZEKKVINROIHZFD-LVNJIZSUSA-N	456.495	2.156	0	40	JEAB	
CCOc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1	2393371	ULFBZDZLOQWAJK-HXUWFJFHSA-N	475.549	2.441	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCN(C/C=C/c4ccccc4)CC3)n2Cc2ccccc2)n(C)c1=O	8775150	VWNSEHXDBBNTMK-NTEUORMPSA-N	470.577	2.317	0	40	JEAB	
C[C@H](OC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Cl)cn1	9317473	DYUNCWFWGGPFCL-HNNXBMFYSA-N	481.958	2.259	0	40	JEAB	
O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9491196	CVAGZPSWDFHIPH-NRFANRHFSA-N	495.561	2.054	0	40	JEAB	
Cc1ccccc1C(=O)N1CCC(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	11245460	UEWWRJIHJYBTKM-MRXNPFEDSA-N	473.551	2.065	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCN(Cc4ccncc4)CC3)c12	12639824	ZVVOXDNZAOMEEQ-FQEVSTJZSA-N	494.621	2.330	0	40	JEAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)o1	12714868	FJBKCUVJYOAMIP-BEFAXECRSA-N	483.550	2.409	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@H]2CC[C@H](C(F)(F)F)NC2=O)CC1)Nc1ccc(OC(F)(F)F)cc1	12973553	YFQBYUAKZKFEGH-LSDHHAIUSA-N	496.408	2.125	0	40	JEAB	
NC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)CC1	13038698	ZZALBZDJRSMCQL-UHFFFAOYSA-N	481.924	2.483	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCC[C@H]2CCCC[C@H]21	14128780	BBMOHIJGTCNKCI-TZIWHRDSSA-N	477.627	2.335	0	40	JEAB	
CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCOCC2)nc1	14810120	BQDIZLZJRRAPBI-SFHVURJKSA-N	457.556	2.154	0	40	JEAB	
COCCN1C(=O)N=C(O)[C@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	20566875	MHGSDVVQBUQNGG-ATIYNZHBSA-N	492.532	2.214	0	40	JEAB	
CC(C)(CNC(=O)CSc1nnc(N2CCCCC2)n1Cc1ccco1)N1CCOCC1	22327753	JPMVYBWHILFCKG-UHFFFAOYSA-N	462.620	2.229	0	40	JEAB	
CCn1c(CN2CCN(Cc3ccsc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	22781261	ZIDVOSFAJUQWNG-UHFFFAOYSA-N	489.667	2.456	0	40	JEAB	
COc1ccc(OCCN2CCN(CC(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)cc1	22932649	KMGOCTKYOZIFBL-UHFFFAOYSA-N	452.555	2.456	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(Cc2cccs2)CC1	23873108	UGFQRLRURKEZQE-OAQYLSRUSA-N	479.624	2.167	0	40	JEAB	
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c1)S(C)(=O)=O	24612998	BYFGNAXVRXGMOL-UHFFFAOYSA-N	483.587	2.402	0	40	JEAB	
CCN(CC)[C@@H](CNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccccc1Cl	25147214	CTIDTOOPLGIVMI-SFHVURJKSA-N	450.948	2.231	0	40	JEAB	
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1	25377250	BAOLGKOMUSDAFZ-UHFFFAOYSA-N	474.539	2.341	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(Br)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	36081899	DEUGTRLOTZMRAC-VQTJNVASSA-N	495.395	2.351	0	40	JEAB	
O=C(CN1CCN(C(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)CC1)N1CCCC1	36386363	GXRCPDRFLYEIQO-LJQANCHMSA-N	455.628	2.242	0	40	JEAB	
COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1	40033885	SJEUVYIQUBCZIZ-OAQYLSRUSA-N	469.925	2.385	0	40	JEAB	
CC(C)CN1CCO[C@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)C1	40043381	WDIPWTFMZXWCTK-IEBWSBKVSA-N	490.464	2.225	0	40	JEAB	
CCOC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@@H]1c1ccc(C)cc1	51318515	LYVOWMOESZXHPT-RUZDIDTESA-N	490.560	2.080	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1	67204863	LJCSALVIHLKHSX-JOCHJYFZSA-N	454.502	2.438	0	40	JEAB	
CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(Cl)cc4F)c(=O)c3s2)CC1	67225917	RSXGHWIWIQSYJL-UHFFFAOYSA-N	450.927	2.426	0	40	JEAB	
COc1ccccc1N1CCN(C[C@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)O)CC1	71282956	HGZMTNHYMOBJEM-KRWDZBQOSA-N	455.511	2.318	0	40	JEAB	
O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCN(CCc3ccncc3)CC2)CC1	101440492	QOXYAEWAXAHASC-GUOBSTCESA-N	491.636	2.121	0	40	JEAB	
C[C@@H](NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1C[C@H]2CC[C@H]1C2	102167487	OVEWVTVJIZIPJT-IWLVTHKOSA-N	478.611	2.124	0	40	JEAB	
C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	102922291	OVJGVJYNWQYPMN-BULFRSBZSA-N	481.574	2.012	0	40	JEAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223070882	WBTAJTQOPSANHQ-SFHVURJKSA-N	471.579	2.473	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224024231	NABPWXRUICMMMX-GOSISDBHSA-N	491.610	2.332	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N1CCN(c2ccc(F)cc2)CC1	225450596	VRSLNUBUDOYIJO-UHFFFAOYSA-N	491.585	2.137	0	40	JEAB	
O=C1CN(C(=O)CN2CCOC[C@@]3(C2)CN(c2ccc(Cl)cc2)C(=O)O3)c2ccccc2N1	257218423	DDCICMRNIJFJFM-HSZRJFAPSA-N	470.913	2.353	0	40	JEAB	
COc1ccc(OC)c(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	260953289	ZWOJWSNCLGVWEA-LSDHHAIUSA-N	484.596	2.139	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)c(Cl)c1	408635730	HWNCURPMUILXDM-UHFFFAOYSA-N	455.920	2.241	0	40	JEAB	
NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)CCn2nnc3ccccc32)CCO1	585283462	FJHIHEMKNLYOEF-JOCHJYFZSA-N	457.918	2.027	0	40	JEAB	
CCc1ccc2c(c1)[C@H](CCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F)C(=O)N2	1586295837	YUOQTBWPZWXDQM-FGSXEWAUSA-N	453.514	2.135	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	677639	ZTFWHGJFDYRARV-JAORQVBISA-N	482.514	2.325	0	40	JEAB	
COc1cc(Br)c(CC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)cc1OC	8749785	YBTAGVSTLADXPQ-UHFFFAOYSA-N	459.318	2.304	0	40	JEAB	
COc1ccc(-n2nc(C(=O)N3CCCC3)/c(=N/S(=O)(=O)c3ccc(OC)cc3)s2)cc1	8771572	DHGWJVXQNLJLNN-ATJXCDBQSA-N	474.564	2.477	0	40	JEAB	
CNC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccc2O1	8943739	CJIMYSRYLLHQSX-LJQANCHMSA-N	462.483	2.218	0	40	JEAB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2	9245327	UHZYBOYBPAZOHP-QGZVFWFLSA-N	476.551	2.205	0	40	JEAB	
CC[C@H](CO)n1c(SCn2nnc3ccccc3c2=O)nc2cc(OC)c(OC)cc2c1=O	9317092	NYHSURNHDXZPSR-CYBMUJFWSA-N	469.523	2.212	0	40	JEAB	
Cc1ccc(-n2nc(C)c(NC(=O)Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)c2C)cc1	9366034	NCQZSQLOYSFBGM-UHFFFAOYSA-N	469.567	2.382	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)NCC(=O)Nc1ccc(F)cc1	9952551	NVFLEMMNYNHVDO-UHFFFAOYSA-N	488.520	2.229	0	40	JEAB	
Cc1csc(=O)n1CCC(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	10021961	KRNLJQUJUIBFFC-UHFFFAOYSA-N	452.554	2.209	0	40	JEAB	
C[C@@H](c1ccc(F)cc1)N(C)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O	11077088	QUNDKRWZOBPNGQ-HNNXBMFYSA-N	463.531	2.308	0	40	JEAB	
CCCCN1CCS(=O)(=O)c2c(F)c(F)c(C(=O)N3CCN(C(=O)OCC)CC3)c(F)c21	12324284	AKHDNSYBIFRQNS-UHFFFAOYSA-N	477.505	2.412	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1	12374403	LXGTVHXXQILZHF-XMMPIXPASA-N	485.606	2.304	0	40	JEAB	
CC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4cccc(-n5cnnn5)c4)C3=O)cc2)CC1	12543876	PCSCOYZTESIMAR-VWLOTQADSA-N	488.552	2.304	0	40	JEAB	
O=C(Cn1c(CN2CCOCC2)nc2scc(-c3cccs3)c2c1=O)NC[C@H]1CCCO1	12613959	QTKHJHXBZSNGOH-OAHLLOKOSA-N	474.608	2.314	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(Cc2ccccc2)CC1	13163629	VVXFEDAAFDFKBZ-UHFFFAOYSA-N	498.605	2.114	0	40	JEAB	
CCC[C@@H](c1nnnn1CCOC)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O	13510433	JBHFAHHWOIDOJJ-NRFANRHFSA-N	458.563	2.286	0	40	JEAB	
CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)CC)C2=O)cc1	13940904	PDUBCGNYIZPFQY-NRFANRHFSA-N	487.578	2.236	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc(Br)c1	14410812	CMAVBHDIPWBADZ-UHFFFAOYSA-N	496.383	2.326	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	20756655	LIBHLBXZGHODBP-LAWREARLSA-N	472.545	2.476	0	40	JEAB	biogenic
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1	22802951	MBNIKIUVDJIEPH-UHFFFAOYSA-N	452.603	2.448	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n(-c2ccc(F)cc2)n1	32856131	SNPVDGUORHQTMJ-JOCHJYFZSA-N	479.512	2.243	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1	36213919	DUFQZHOKWWKJDN-WPBGYSLVSA-N	473.551	2.400	0	40	JEAB	
CCn1nc(C)c(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c1C	36614737	RGJFQOYXZKFYQP-UHFFFAOYSA-N	452.577	2.052	0	40	JEAB	
COCc1nn2c(nnc3c(=O)n(CCN4CCOCC4)ccc32)c1-c1ccc(Cl)cc1	40396229	PUXMQRZYJCWRRF-UHFFFAOYSA-N	454.918	2.238	0	40	JEAB	
C[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(S(C)(=O)=O)cc1	44857182	LBBFVHDEFMSZEP-KZULUSFZSA-N	472.972	2.148	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccccc1OCC	67286857	WNFUDAABPDKTEU-FQEVSTJZSA-N	460.531	2.031	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224066845	RADJBOFTKMGOIL-IBGZPJMESA-N	475.611	2.366	0	40	JEAB	
COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)NCCOc1ccccc1OC)=C2C	224580650	MZVKCDANOPQQIK-UHFFFAOYSA-N	462.524	2.418	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1cccc(C)c1	225123929	OBWJAMAIICJVIF-UHFFFAOYSA-N	462.568	2.152	0	40	JEAB	
COc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)cc1OC	225560959	FGWTTXJSRBUQRB-UHFFFAOYSA-N	462.568	2.334	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)cc2)cc1Cl	408591133	IZVLEKGFERDTHP-UHFFFAOYSA-N	498.001	2.367	0	40	JEAB	
Cc1ccccc1N1C[C@H](C(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)CC1=O	408615058	LJNXSYJVBZNVGC-HXUWFJFHSA-N	464.566	2.439	0	40	JEAB	
Cc1c(C)[n+]([O-])c([C@H](c2ccc(OCc3ccccn3)cc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C	524732379	XIJYTLMQBIMRKK-HXUWFJFHSA-N	477.521	2.048	0	40	JEAB	
COc1ccc(CN(C)C[C@]2(O)CCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)cc1	585273918	SXRZCGWNVFOJNQ-HHHXNRCGSA-N	469.626	2.475	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccccc1)C[C@@H]1CCCO1)OCO3	1375711	UEDGMIXRVGEHJV-FQEVSTJZSA-N	474.521	2.473	0	40	JEAB	
O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(Cl)nc1)c1ccc(Cl)nc1	2177728	TXZDIJNADAXUBW-UHFFFAOYSA-N	453.373	2.211	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCc4ccccc43)[nH]c2=O)cc1OC	2712593	DWIXHYWRKSHRNX-UHFFFAOYSA-N	481.534	2.303	0	40	JEAB	
COc1cccc([C@@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)C2=O)c1	3358486	JLTYSMYOEXHYTB-DAOPMYJZSA-N	470.551	2.386	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1S(=O)(=O)NCc1ccc(Cl)cc1	4164670	DECSKXQWCKVNRO-UHFFFAOYSA-N	465.959	2.131	0	40	JEAB	
O=C(COc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12	8296180	QIEGSFGXUWBKDC-JFJDKTSWSA-N	450.470	2.425	0	40	JEAB	biogenic,in-vitro
CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)C1=O	8710698	HMKLBONFGARLEX-OAQYLSRUSA-N	457.560	2.101	0	40	JEAB	
Cc1nn(CC(=O)N[C@@H](c2ccccc2)c2cccs2)c(C)c1S(=O)(=O)N1CCOCC1	8735136	VVSGXJOEFFTFPX-NRFANRHFSA-N	474.608	2.488	0	40	JEAB	
O=C(CN1C(=O)N/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)Nc1ccccc1	9265069	XFEBBDDVGZWDKG-KGENOOAVSA-N	487.516	2.032	0	40	JEAB	
C[C@@H](Oc1cccc(N2CCCC2=O)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	9389461	IYVYNLYCGWEMPM-GOSISDBHSA-N	457.552	2.114	0	40	JEAB	
O=C(CCn1ccc2ccccc21)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	9469341	IOEBOMDNBMAQOU-GOSISDBHSA-N	461.565	2.136	0	40	JEAB	
CCOC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(OC)c4)c(-c4ccccc4)cn23)n(C)c1=O	9713309	XGCLPECQEAWIHV-UHFFFAOYSA-N	473.489	2.377	0	40	JEAB	
Cc1nn(CC(C)C)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9713926	SZJIEDBZMGBYHC-UHFFFAOYSA-N	482.990	2.419	0	40	JEAB	
Cc1nc(Cc2nnc(SCC(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)o2)cs1	9781260	CXXLLRNNMCWYHC-UHFFFAOYSA-N	497.599	2.190	0	40	JEAB	
CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12	11866992	XROQVGLKUMWXNI-AVRWGWEMSA-N	456.539	2.394	0	40	JEAB	biogenic
COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3(C(=O)O)CCCCC3)CC2)cc1OC	12688638	XZMHBKNMHWQSRJ-UHFFFAOYSA-N	454.545	2.008	0	40	JEAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)Nc1ccc(F)cc1	12783107	LGJYQDKIJJINFZ-LJQANCHMSA-N	492.573	2.488	0	40	JEAB	
O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)N1CCN(c2ncccn2)CC1	12995083	SSVVVTHVIWERLD-OAQYLSRUSA-N	481.553	2.080	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)cc1OC	13009374	MBTRTNHIYGIWRZ-UHFFFAOYSA-N	472.571	2.116	0	40	JEAB	
CC(=O)c1sc2[nH]c(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)nc(=O)c2c1C	13031978	PVJWTXWJNWMWHW-UHFFFAOYSA-N	464.544	2.141	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	15271640	GCBHPPARHKEKSD-HNNXBMFYSA-N	452.916	2.456	0	40	JEAB	
COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)C1	16113429	ADVPBPKLGWXAAC-QRWLVFNGSA-N	460.508	2.039	0	40	JEAB	
CCN1CCN([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19527906	CNXYLOYTRVEPGT-PGRDOPGGSA-N	451.575	2.037	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1	20008074	WBHCMWFHUMINTG-HXUWFJFHSA-N	477.539	2.001	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCN(Cc2ccccc2)CC1	34951702	FCUZOUABIJKCJS-MRXNPFEDSA-N	466.401	2.460	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C	36387097	OTQYAPKQFHZNCE-QUCCMNQESA-N	465.616	2.195	0	40	JEAB	
O=C1CN(Cc2ccc3c(c2)OCO3)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	63376256	GOPODKDBPFWGEQ-IRXDYDNUSA-N	479.352	2.192	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1ccc2c(c1)CCC2	65101369	OCNKAFGIUVNVPW-UHFFFAOYSA-N	492.605	2.475	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(Cc3cccs3)C(=O)[C@H]24)no1	100436255	DUYKUDNQILNNKL-MMSBQSAESA-N	482.562	2.393	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NC[C@H](O)c3ccccc3)CC2)cc1	101466256	VZGRBUYRMMYIKE-WPYKKVEZSA-N	487.622	2.046	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)n1	222643409	UDBCUBLOQXDIKO-OAHLLOKOSA-N	475.596	2.440	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225430130	CWYUWCWHKHLWEW-CYBMUJFWSA-N	457.474	2.033	0	40	JEAB	
NC(=O)C[C@@H](c1ccccc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	257199085	RTSMHHAKSBKRLB-HQRMLTQVSA-N	461.518	2.134	0	40	JEAB	
CN(C(=O)c1ccc(OCCN2CCCC2)cc1)[C@@H]1CCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	257291607	QHVIORMSOKYZAY-KCZVDYSFSA-N	479.585	2.110	0	40	JEAB	
Cc1ncncc1C(=O)N1CCC2(CCCCOc3ccccc3C(=O)NCCNC2=O)CC1	643250962	BZYMETOILJUEPC-UHFFFAOYSA-N	465.554	2.116	0	40	JEAB	
COCc1nc([C@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)c2ccccc2)n[nH]1	1547139441	QBTBNUSXYBONEH-HXUWFJFHSA-N	468.510	2.262	0	40	JEAB	biogenic
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	624064	KGZOWEPNTFKZNR-AFHVAHMMSA-N	480.542	2.434	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1cccs1	1853799	JVNQSRWJJBGCFA-QGZVFWFLSA-N	470.816	2.380	0	40	JEAB	
COc1ccc(C(C)=O)cc1COC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1	3342323	HNASCFWUWMZAFR-QGZVFWFLSA-N	486.340	2.043	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1	4310167	PEEFUIRDRGRJSG-MRXNPFEDSA-N	473.551	2.268	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	4375035	XRXLWDASWSOIQB-SFHVURJKSA-N	471.539	2.185	0	40	JEAB	
CCCCC[C@@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O	8918252	WEIUBJGBFOYNTR-FXAWDEMLSA-N	481.615	2.050	0	40	JEAB	biogenic
CC(C)CN(C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)[C@H]1CCS(=O)(=O)C1	9127293	WZSDFCUJEKZGCW-AWEZNQCLSA-N	475.489	2.270	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@H]3CCCO3)c2c1	9217409	SGZOFUORHPATRG-CQSZACIVSA-N	457.508	2.246	0	40	JEAB	
CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O)[C@H]1CCS(=O)(=O)C1	9544485	AYNZPEXHPKZPOG-SFHVURJKSA-N	498.557	2.296	0	40	JEAB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)N(NC(=O)c2cc(OC)cc(OC)c2)C1=S	9892295	QGOWLFQUJOWOIN-GOSISDBHSA-N	474.514	2.334	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1Cc2ccccc2S1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	10908072	ICUWBRCZJBMQOM-YWZLYKJASA-N	476.576	2.295	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)C1=O	12522080	RKINTDYGYKZVTC-OXRVHCRPSA-N	493.545	2.091	0	40	JEAB	
CC(C)Cc1noc(CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1	12882841	HMFKYWNNTPWDJT-UHFFFAOYSA-N	485.994	2.013	0	40	JEAB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1	12989261	XIXBFFQZUUOLGF-CMDGGOBGSA-N	453.446	2.263	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)cc1	13072765	GUTLMHSCOLTHDL-UHFFFAOYSA-N	490.651	2.404	0	40	JEAB	
COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)cc(OC)c1	13085525	TYWXHDNHBBTCJB-XMMPIXPASA-N	467.566	2.480	0	40	JEAB	
COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]32)ccc1O	16737637	KOGGUYNXTYBXFR-INMHGKMJSA-N	478.548	2.387	0	40	JEAB	
O=C(CSc1nc2ccccc2o1)OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	17722634	IIYUBCQEHACWIN-HNNXBMFYSA-N	452.554	2.421	0	40	JEAB	
CN1CCCN(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2nc3ccccc3nc21	19295422	HKUMNSIAOKCITK-RUZDIDTESA-N	456.506	2.196	0	40	JEAB	
COc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCOCC3)c(=O)[nH]c2cc1OC	19550928	AFTCMCRMYFDKIE-JOCHJYFZSA-N	462.510	2.002	0	40	JEAB	
COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	20150767	WWVDXHFEDMVXFQ-UGCAPWQASA-N	498.557	2.278	0	40	JEAB	
CCOC(=O)Cc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	24760410	YHOYRFLXXDQGSO-UHFFFAOYSA-N	467.547	2.487	0	40	JEAB	
COc1ccc(OC)c(CN2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	24818366	SZCMJWZYQUGSQA-UHFFFAOYSA-N	482.002	2.322	0	40	JEAB	
COc1ccc(-c2nc3s/c(=C/c4ccc(-c5ccc(S(N)(=O)=O)cc5)o4)c(=O)n3n2)cc1	26841998	CEZAOVKRZVPDGY-XDHOZWIPSA-N	480.527	2.282	0	40	JEAB	
CC(C)CN1CCO[C@@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)C1	32268063	WDIPWTFMZXWCTK-HKUYNNGSSA-N	490.464	2.225	0	40	JEAB	
CCCn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952367	LPENQBJSLYBDBS-UHFFFAOYSA-N	451.358	2.462	0	40	JEAB	
CCOc1ccccc1N1CCN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)CC1	57332410	ZITRWDXRYOCFBR-UHFFFAOYSA-N	460.600	2.405	0	40	JEAB	
COc1ccc(F)cc1CN1CCN(CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)CC1	96305644	HCPRSKADQXFDJJ-VWLOTQADSA-N	484.528	2.148	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c(OC)c1	101387703	HZOFMYCUKWCKNO-ZWKOTPCHSA-N	488.298	2.398	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1C(=O)NC(C)C	223900567	LNUJNGQJOYXZPV-UHFFFAOYSA-N	489.594	2.426	0	40	JEAB	
O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1	408615963	UXHVCIZWJHYFOH-KRWDZBQOSA-N	470.957	2.394	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(C)cc2)C1	408659907	TUQQPMLOMJBVLT-OAHLLOKOSA-N	459.886	2.332	0	40	JEAB	
COCC(=O)N1CCN(Cc2cccc(OCCN(C)C)c2)C[C@@](O)(COc2ccc(C)c(C)c2)C1	585282423	JVOYHLABUGCZIT-NDEPHWFRSA-N	499.652	2.345	0	40	JEAB	
O=C(Cc1ccc2c(c1)OCCCO2)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1	643564022	WNZNTTJXWCFWGP-UHFFFAOYSA-N	497.596	2.108	0	40	JEAB	
COc1ccc([C@H](CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2oc(C)cc(=O)c2O)cc1	1547139247	QEOFAZWLTQFOLO-IBGZPJMESA-N	472.519	2.148	0	40	JEAB	biogenic
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1C	667286	KZWKNQFZYLHPHE-UHFFFAOYSA-N	465.597	2.493	0	40	JEAB	
CCOC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(S(=O)(=O)CC)ccc2O1	1395426	OWGSIUNSEKGGPX-LJQANCHMSA-N	453.538	2.308	0	40	JEAB	
Cc1cc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)no1	9366063	XJMCLKXISIJVJJ-ZDUSSCGKSA-N	479.540	2.173	0	40	JEAB	
CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2=O)cc1	9439956	QRVPIBNABGWSAK-QGZVFWFLSA-N	473.551	2.034	0	40	JEAB	
O=C(N[C@@H](C(=O)N1CCN(C(=O)c2cccs2)CC1)S(=O)(=O)c1ccccc1)c1ccccc1	9764199	MAXPMDMMBFUPNI-JOCHJYFZSA-N	497.598	2.263	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3cncc(Br)c3)CC2)c1	11917236	LORJVUKUZNDUFW-UHFFFAOYSA-N	452.330	2.193	0	40	JEAB	
CCc1ccccc1N1C[C@H](C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)CC1=O	12626831	FAOQOKXUMFIIGF-JOCHJYFZSA-N	485.606	2.080	0	40	JEAB	
Cc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cc1I	12806777	PROFXHJWPKGBQQ-UHFFFAOYSA-N	482.322	2.399	0	40	JEAB	
C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	12857478	OGSUKEPTMCNZKC-CYBMUJFWSA-N	497.499	2.209	0	40	JEAB	
COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2cc(NC(C)=O)ccc2OC)C1=O	12886403	XQKCRCIFGMBFLH-HSZRJFAPSA-N	454.483	2.154	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(c2ccccc2)CC1	13075356	DTFOLHFDYSLAAZ-HSZRJFAPSA-N	473.595	2.500	0	40	JEAB	
CN(C)[C@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccccc1	16599967	FWQRICDYWABDFN-OAQYLSRUSA-N	457.600	2.175	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	18160214	STQKYYFWTZCCLG-UHFFFAOYSA-N	479.624	2.107	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCN(c2ccccc2)CC1	19077410	XEOQGWGQRJVPEU-IBGZPJMESA-N	459.597	2.343	0	40	JEAB	
O=C(NC[C@H](c1cccs1)N1CCOCC1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	22358410	DFHNBFDTAWVPMD-IEBWSBKVSA-N	488.635	2.099	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2)CC1	25286676	JRACHXMVDQOHGY-RMKNXTFCSA-N	468.623	2.094	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)N2CCOCC2)cc1OC	25443288	BOCRXFUPJNAJIJ-NRFANRHFSA-N	489.594	2.047	0	40	JEAB	
O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(CCOCCO)CC1	32104279	CXVIKDYTAQTFAT-XMMPIXPASA-N	453.539	2.499	0	40	JEAB	
O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)Nc4ccc(F)cc4)CC3)c(Cl)cc2N1	32895663	MTHDPJDIVQLDDF-UHFFFAOYSA-N	468.894	2.348	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)CC1	35286896	RQKJOXYVKUMWOW-FQEVSTJZSA-N	458.603	2.044	0	40	JEAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3cc(C)ccc3C)nc12	48988904	NWVOVZOOHORDQD-GOSISDBHSA-N	490.564	2.371	0	40	JEAB	
O=C(Nc1ccc2c(ccn2CCN2CCOCC2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	62587516	LOTSNJHDTOVRIK-UHFFFAOYSA-N	498.605	2.247	0	40	JEAB	
Cc1nc(-c2ccc(F)cc2)n(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c1CCO	67301027	OEHCXTDIVFWTEM-UHFFFAOYSA-N	468.504	2.381	0	40	JEAB	
COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1cccc(OC)c1)c1nc2ccc(Cl)cc2nc1O	102940147	FEZPSJAQNLDLSN-HNNXBMFYSA-N	457.826	2.031	0	40	JEAB	
CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC)cc3)c(=O)n12	107959507	BPFRHTXENDSDQK-HYRNMYCDSA-N	450.516	2.258	0	40	JEAB	
COc1cc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C	224346803	RSXXGVJJLCGBTA-UHFFFAOYSA-N	468.597	2.454	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225432335	FNYVJGRXSSZCBH-SFHVURJKSA-N	478.590	2.219	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3c(OC)cccc3OC)CC2)cc1OC	226074211	PMEXKMJSUSKLMT-UHFFFAOYSA-N	478.567	2.438	0	40	JEAB	
CC(=O)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C[C@H](Cc2cccc3cccnc23)C1	257339158	ZAKXEQIPZZQFRN-SFHVURJKSA-N	472.549	2.366	0	40	JEAB	
O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCCN1CCOCC1	408625136	VPKFBIVRTJWVDK-UHFFFAOYSA-N	469.966	2.118	0	40	JEAB	
COC(=O)c1c(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)sc2c1CCC2	408630585	VHMUZIBTECZKIC-UHFFFAOYSA-N	468.553	2.445	0	40	JEAB	
O=C(N[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1)C1CCN(c2ccc3nnnn3n2)CC1	517874871	MXUHHTOUEKGXLZ-LJQANCHMSA-N	498.547	2.450	0	40	JEAB	
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc(N2CCCCS2(=O)=O)cc1	524734454	GRUXXYRXRZDQCR-IBGZPJMESA-N	456.524	2.086	0	40	JEAB	
O=C(O)c1cc(=O)c2cc(OC[C@@H](O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1	1530604	FSINDHDHRQZTPH-LLVKDONJSA-N	468.370	2.115	0	40	JEAB	biogenic,world
CC(=O)c1cc2c(cc1NC(=O)/C=C/c1ccc(S(=O)(=O)N3CCOCC3)cc1)OCO2	8824582	VEGLRLVGQBIEKH-QPJJXVBHSA-N	458.492	2.291	0	40	JEAB	
C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC(c2nc3ccccc3o2)CC1	8920103	YQDIUMFHOFWBIO-INIZCTEOSA-N	456.568	2.402	0	40	JEAB	
COc1cc(OC)c(OC)cc1/C=c1\sc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2c1=O	9187943	DANGUYNFSXRZLB-GRSHGNNSSA-N	485.518	2.417	0	40	JEAB	
O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	9253117	HHPFNUIKBZXPOT-UHFFFAOYSA-N	492.923	2.051	0	40	JEAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1	9263362	OAJYHNXYOHETFN-UHFFFAOYSA-N	451.552	2.364	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)NC(=O)N[C@@H]1c1cccs1	9315636	PMKSCAXPNYGHLE-BFUOFWGJSA-N	473.507	2.104	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c(S(=O)(=O)N2CCOCC2)c1	9441001	HNLGCFHWYQBRSO-UHFFFAOYSA-N	480.564	2.222	0	40	JEAB	
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	9491131	GXRACWBQZQDRDA-MRXNPFEDSA-N	451.508	2.334	0	40	JEAB	
O=c1[nH]c2ccccc2n1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12936782	PYJCXNIUHNVWAV-UHFFFAOYSA-N	451.346	2.056	0	40	JEAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	13121505	OIMILFLJEOFUHL-HNNXBMFYSA-N	490.969	2.306	0	40	JEAB	
CCOC(=O)C1=C(CSc2nnnn2-c2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccco1	15405055	ZEQPDAQKYRRWHW-QGZVFWFLSA-N	456.484	2.227	0	40	JEAB	
CCc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	16012573	SISNMOGMCWYMIA-UJAPCULTSA-N	480.952	2.401	0	40	JEAB	
CCCCn1c(O)c([C@@H]2c3ccccc3Oc3nc(O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O	18039704	TYCOFIBCWZLBHZ-HNNXBMFYSA-N	454.483	2.391	0	40	JEAB	
COc1cc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc(OC)c1OC	20035388	WSLJYRFGWXGQRY-PGLQMZEQSA-N	453.476	2.237	0	40	JEAB	
Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1	20638962	WPKUNALCIPPDMC-QFIPXVFZSA-N	484.000	2.126	0	40	JEAB	
CC(C)NC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1	22851607	UPJRYDZYIWZMFR-HXUWFJFHSA-N	456.518	2.059	0	40	JEAB	
COc1ccc([C@H](CNC(=O)Cc2csc(NC(=O)C3CC3)n2)N2CCOCC2)cc1OC	23098332	DYDZEYZNKHUANB-SFHVURJKSA-N	474.583	2.241	0	40	JEAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC1)C2=O	23732246	MQHTWWLQYJOMNL-HOYKHHGWSA-N	474.627	2.330	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	24828530	YQEMYHJYCKWGNM-ZACQAIPSSA-N	478.571	2.446	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(OC(C)=O)c(OC)c4)sc3nc2=O)cc1	26779395	CRGXGHZJQUUELF-HYARGMPZSA-N	493.541	2.372	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)Oc2ccc(Cl)cc21	38831881	LAOFACCOGSBTGH-OAQYLSRUSA-N	479.986	2.016	0	40	JEAB	
COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)N(C)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O	58218111	ZUARKIWXTWKPLX-MRXNPFEDSA-N	471.341	2.425	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1	67204829	LGDRBTZDALPSAI-HSZRJFAPSA-N	482.512	2.153	0	40	JEAB	
O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)ccc1F	69926881	LLEHXCBWFWVXDX-UHFFFAOYSA-N	483.475	2.424	0	40	JEAB	
COCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222705551	NDDAJWODUAYSMN-HXUWFJFHSA-N	475.611	2.018	0	40	JEAB	
O=C(NCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c2ccccc2O1	223027565	APXYKIRRGPUFHF-NRFANRHFSA-N	465.487	2.394	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223539809	NNLGJUDNOMALFA-KRWDZBQOSA-N	457.552	2.165	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1	223651554	HSKYKOHPWIXCQG-UHFFFAOYSA-N	495.623	2.447	0	40	JEAB	
CC(C)c1ccccc1OCC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224491687	WTXTZRLVYNGZMN-UHFFFAOYSA-N	462.568	2.405	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccccc1Br	224550025	WRDZOUNRGRSMRN-UHFFFAOYSA-N	496.427	2.364	0	40	JEAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225088346	XMTOHSLABPVQEE-LJQANCHMSA-N	457.552	2.165	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2	225400245	GXILJWDBFVHAHX-HNNXBMFYSA-N	495.985	2.388	0	40	JEAB	
O=C(CNC(=O)OCc1ccccc1)NCC(=O)OCC(=O)c1ccc(Br)cc1	408998870	CLANOGJSOOVNMA-UHFFFAOYSA-N	463.284	2.218	0	40	JEAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCCO	409080685	NSFRSNMKMWINBO-UHFFFAOYSA-N	461.765	2.402	0	40	JEAB	
Cc1sc(-n2cnnn2)c(C(=O)Nc2ccc3c(c2)nc(CN2CCOCC2)n3C)c1C	524732546	AHLFEPWRCWSUME-UHFFFAOYSA-N	452.544	2.312	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCN2CCC[C@H]2C1)OCCO3	1222937	SVXBMYNZMKAKJQ-FDDCHVKYSA-N	477.569	2.270	0	40	JEAB	
CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(N)=O)C1	3007175	DKSOKMIOGBLYTO-UHFFFAOYSA-N	450.586	2.116	0	40	JEAB	
COc1cc(OC)nc(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)n1	3421609	HBYJHQMBKIRYCD-UHFFFAOYSA-N	486.506	2.399	0	40	JEAB	
O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1	4375207	XUBAURFPEIALIN-UHFFFAOYSA-N	481.596	2.037	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1	6136191	ADOFJKMOYVWEBG-HXUWFJFHSA-N	496.593	2.261	0	40	JEAB	
O=C(CN1CCc2ccccc2C1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	8687936	YBQMBIQBMXBXAZ-UHFFFAOYSA-N	484.622	2.305	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)cc1	8884491	OBFPEPXRUQRDFX-OAQYLSRUSA-N	474.311	2.319	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)cc1	8908052	GRXMEMMQIKJISI-ZDUSSCGKSA-N	461.569	2.253	0	40	JEAB	
CCN(CC)[C@@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)c1cccc(OC)c1	9256608	CADREAKEFMKHNL-QHCPKHFHSA-N	490.626	2.473	0	40	JEAB	
CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	9327652	PQUBHMNBQCGIMR-LJQANCHMSA-N	481.578	2.451	0	40	JEAB	
COc1ccccc1Nc1nnc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)s1	9507186	RMJVUJWMMSPMFP-UHFFFAOYSA-N	458.525	2.219	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1	9612760	LKWGBICQEAONDD-HZPDHXFCSA-N	471.004	2.173	0	40	JEAB	
COC(=O)c1sc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C(=O)OC)c1C	9884097	QPRQFKTWGJITEC-UHFFFAOYSA-N	478.504	2.469	0	40	JEAB	
Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3CCNc2cccc(Cl)c2)n(C)c1=O	10108984	IPJKKRADIYQIPX-UHFFFAOYSA-N	463.929	2.424	0	40	JEAB	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	10286032	GIPPPZSOBAMZQD-MRXNPFEDSA-N	466.943	2.184	0	40	JEAB	
O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(CN3C(=O)CNC3=O)cc2)CC1	12751417	KZCHGQSEEMTFDY-UHFFFAOYSA-N	463.490	2.245	0	40	JEAB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)N1c2ccccc2NC(=O)C1(C)C	12929833	IBBJUGFLTTYPMV-AWEZNQCLSA-N	459.524	2.246	0	40	JEAB	
C[C@@H](NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1	13095375	HFGOCWGTJKJBLM-RTBURBONSA-N	473.595	2.420	0	40	JEAB	
Cc1nn(CC(=O)N(Cc2ccccc2)Cc2ccco2)c(C)c1S(=O)(=O)N1CCOCC1	14117353	UALLAEQEQZARHS-UHFFFAOYSA-N	472.567	2.343	0	40	JEAB	
C[C@H](OC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F	16050841	JXFHYWJOJYXWAE-ZJUUUORDSA-N	455.414	2.101	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1	22530302	GOOXYXPWCFFKHG-FCHUYYIVSA-N	450.539	2.219	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1nc(CN2CCOCC2)cs1	22701849	PDLFLZPTNIAQJM-UHFFFAOYSA-N	464.613	2.331	0	40	JEAB	
COc1ccc(Nc2nnc(-c3ccc(NC(=O)C(=O)NCCN4CCOCC4)cc3)s2)cc1	23135278	XGHHTQXCQIWWLK-UHFFFAOYSA-N	482.566	2.344	0	40	JEAB	
COc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)CC2)cc1	23865768	JEZRWMCSRGCNHE-LJQANCHMSA-N	493.651	2.381	0	40	JEAB	
O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccccc1S(=O)(=O)N1CCOCC1	25891264	FKMVCFFSHZRUMT-UHFFFAOYSA-N	489.638	2.046	0	40	JEAB	
CC(=O)Nc1sc2c(c1C(=O)OCC(=O)N1c3ccc(S(N)(=O)=O)cc3C[C@@H]1C)CCCC2	32837569	ZCMVOJIZOYHMEG-LBPRGKRZSA-N	491.591	2.367	0	40	JEAB	
C[C@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1	34861760	LJYMTGKYGRXVCY-IRXDYDNUSA-N	478.542	2.424	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CN2CCN(S(C)(=O)=O)CC2)c2c[nH]c3ccccc23)cc1	35351403	RQNYUBHFDOTNQW-NRFANRHFSA-N	470.595	2.002	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1	36338840	SSFUJXVYTPCDRT-PEKRRXIPSA-N	497.573	2.393	0	40	JEAB	
Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(=O)N3CCN(c4ncccn4)CC3)C2=O)cc1	49581246	RGYZARWVWFZWAE-UHFFFAOYSA-N	484.560	2.238	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4cccc(SC)c4)[C@H]3C2=O)cc1OC	101169866	XXKAQJRAZJJGNE-RBUKOAKNSA-N	455.496	2.358	0	40	JEAB	
O=C([C@H]1COc2ccccc2O1)N1CCN([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1	101312733	RJYVTJQLMKPTGZ-FXAWDEMLSA-N	489.450	2.322	0	40	JEAB	
C[C@H](OC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	104244189	DFRIGQFLCYNRJR-XLAORIBOSA-N	450.557	2.404	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	222618012	AHAFLHMPFYBENK-OFNKIYASSA-N	485.606	2.201	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225394262	PBNFJPUMWDFTJS-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
COCCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cn1	225928664	YKXGHVNMNKZLCD-UHFFFAOYSA-N	457.911	2.490	0	40	JEAB	
CC(C)(NC(=O)c1ccccc1F)C(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1	257237951	HIYNRWGSMUDGFW-AREMUKBSSA-N	468.573	2.120	0	40	JEAB	
Cc1nc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)co1	257332002	XVHZTJYBCBWJME-HSZRJFAPSA-N	462.978	2.451	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)CC1	408559466	MEACFOLFKBSLBO-SFHVURJKSA-N	452.573	2.288	0	40	JEAB	
Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O	3956773	SNKWLBSAKXIYKF-XUVXKRRUSA-N	450.447	2.215	0	40	JEAB	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	4167069	KJDYUNZWUHTWMX-VWNXMTODSA-N	485.606	2.229	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6904928	GJSZBWCTCSKGNV-HXUWFJFHSA-N	499.568	2.152	0	40	JEAB	
Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H]3CCCN3)CC2)cc1	8789498	NUYXZQRZCPVUFY-DQEYMECFSA-N	476.621	2.329	0	40	JEAB	biogenic
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2cccc(Cl)c2)ccc1=O	9129602	FFYLGMDELVNAOH-UHFFFAOYSA-N	474.926	2.159	0	40	JEAB	
COc1cccc(NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	9134984	WAWGYQVECCQMLS-JKSUJKDBSA-N	463.531	2.378	0	40	JEAB	
Cc1ccccc1-n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	9662657	IVMHJBQLWNUGNN-INIZCTEOSA-N	457.577	2.432	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	10232106	UQDXZNZLJLUGCF-SFHVURJKSA-N	450.411	2.305	0	40	JEAB	
O=C(O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3	11866868	LNGZPANXRWBGBC-QFIPXVFZSA-N	492.528	2.369	0	40	JEAB	
CCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3ccc(OC)cc3)C2=O)nc2ccccc2c1=O	12000937	FQABOPAWVAYUJW-HSZRJFAPSA-N	481.534	2.016	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc1OC	12893848	YZYGCHOQBUCODP-AHMOOEFLSA-N	478.501	2.078	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	12925197	IPVVYRCFSXCNSH-JKSUJKDBSA-N	473.555	2.195	0	40	JEAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C(N)=O)cc1	14233751	DNWOIADEZXHIPE-AWEZNQCLSA-N	493.969	2.410	0	40	JEAB	
CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)ccc1Cl	15587151	BEYXSQJCTIBGHW-UHFFFAOYSA-N	463.899	2.227	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(N)=O)N[C@@]23C(=O)Nc2c(Cl)cc(C)cc23)c1	15972538	LDDONVOZWGKZGG-NIRJSFQDSA-N	472.929	2.305	0	40	JEAB	
Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1	17041453	MLPJLGQFCCOREW-UHFFFAOYSA-N	468.535	2.460	0	40	JEAB	
CCCCn1c(N)c(N(C(=O)CSc2nc3nc(C)cc(C)n3n2)C2CCCC2)c(=O)[nH]c1=O	18346340	SMGMIZFGIPUVGV-UHFFFAOYSA-N	486.602	2.041	0	40	JEAB	
Cc1sc2[nH]c(CN3CCN(Cc4cc(=O)n5cccc(C)c5n4)CC3)nc(=O)c2c1C	22247764	RMDBQENWRJXFNG-UHFFFAOYSA-N	450.568	2.236	0	40	JEAB	
O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	22915340	LMXBJMUJZPBMOM-FQEVSTJZSA-N	495.605	2.009	0	40	JEAB	
O=C(CN1CCN(Cc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)CC1)N1CCOCC1	22918960	BWBAFMGXBIWCGP-UHFFFAOYSA-N	488.013	2.281	0	40	JEAB	
COCCn1c(N)c(N(CC(=O)N(C)[C@H]2CCCc3ccccc32)Cc2ccccc2)c(=O)[nH]c1=O	27274494	PXJQOCCEKHGRJE-QFIPXVFZSA-N	491.592	2.308	0	40	JEAB	
Cc1c(NC(=O)COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c(=O)n(-c2ccccc2)n1C	32719151	LGKAJYIEIDQXQS-UHFFFAOYSA-N	456.543	2.251	0	40	JEAB	
CC(=O)N1CCc2cc(S(=O)(=O)N3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)ccc21	32811062	WYIGKLUPYFWWFU-DEOSSOPVSA-N	493.589	2.260	0	40	JEAB	
O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	32971860	MROPMUPBLHWXFQ-UHFFFAOYSA-N	481.574	2.366	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3ccccc3n3c(=O)n(CC(=O)NC4CCCCC4)nc23)CC1	35372030	ARTRKPLDTJDDOX-UHFFFAOYSA-N	480.569	2.273	0	40	JEAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1C[C@@H]1c1cnn(C)c1	48374831	PGGMNJMKBPNAQR-MOPGFXCFSA-N	461.588	2.029	0	40	JEAB	
CCCCS(=O)(=O)N1CCC(C(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)CC1	62626031	BILYPRFYPZWKOL-UHFFFAOYSA-N	491.610	2.281	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1	67286118	XXIPJUMGUUIGGJ-FQEVSTJZSA-N	474.464	2.187	0	40	JEAB	
O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccccc1CN1C(=O)CNC1=O	96936646	RRIHYWHHALTCJA-LDADJPATSA-N	464.503	2.205	0	40	JEAB	
Cn1cccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1	97111841	ZRUZKGABUSSZEW-LJQANCHMSA-N	454.918	2.140	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccc(F)cc5)CC4)c3CO2)cc1	97943569	PNSBDBMXFRJHAI-QFIPXVFZSA-N	479.512	2.224	0	40	JEAB	
CCN1C(=O)[C@H](NC(=O)C(=O)NCCc2ccccc2OC)c2cc(Br)ccc21	98170486	ZZKGUNKJOVXZCO-GOSISDBHSA-N	460.328	2.340	0	40	JEAB	
O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCN(CCc3ccccn3)CC2)CC1	101447204	KARHOAOLRHIAJM-QUPDYRNUSA-N	491.636	2.121	0	40	JEAB	
C[C@@H]1CN(C(=O)C2CCN(CN3C(=O)N[C@@](c4ccccc4)(C(F)(F)F)C3=O)CC2)C[C@@H](C)O1	106184940	QUELFUTYDNFQMT-XCGNWRKASA-N	482.503	2.301	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)c1	222784518	YQRYVWPJQZPCOZ-UHFFFAOYSA-N	495.623	2.404	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222954331	XKJWTFBMDGVVMG-MRXNPFEDSA-N	495.573	2.162	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224653079	KXMNSVYVQFIXDJ-LJQANCHMSA-N	460.600	2.243	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225194897	SPNFRFPKGFZCKR-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)Cc2ccccc2)cc1	226009152	RVHUSCVCKPEEEC-UHFFFAOYSA-N	475.596	2.221	0	40	JEAB	
CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	257257693	KQTHWKWYDRTOLW-RNIPGJKVSA-N	454.531	2.129	0	40	JEAB	
Cc1cn([C@H]2CCN(C(=O)c3ccc(Cc4c(C)n[nH]c4C)cc3)C[C@]2(C)O)c(=O)nc1O	257280519	OLEQVYCSGXKGES-RDPSFJRHSA-N	451.527	2.026	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCN2CCOCC2)cc1	408625980	YXRFDUWAUHVWCF-UHFFFAOYSA-N	459.612	2.067	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1	2383519	MQUAXSACAMXRLE-UHFFFAOYSA-N	470.536	2.360	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)C1=O	8937010	WAASXLLFPUBAEZ-SANMLTNESA-N	477.565	2.312	0	40	JEAB	
Cc1ccc(OCCNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	8944248	ZXOIVQHOCRAGJB-UHFFFAOYSA-N	494.013	2.457	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Cl)c1	9192571	TXWWGFMYIFSNJE-UHFFFAOYSA-N	485.965	2.131	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2cc(=O)n3cc(Br)ccc3n2)C1=O	9223723	YJPHATARNXTNGI-FQEVSTJZSA-N	471.267	2.153	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1ccccc1F	9354472	JOGMLVQCBBZDLY-NRFANRHFSA-N	476.386	2.058	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1cccnc1	9418495	UVRXULHYAYDLQV-JUXOCIIHSA-N	490.601	2.469	0	40	JEAB	
O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	9465157	AMYCQDGQHXBMOR-UHFFFAOYSA-N	451.389	2.206	0	40	JEAB	
O=C(CCNC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)Nc1ccc2c(c1)OCO2	9576481	UWQDOFJFJDHEOU-UHFFFAOYSA-N	463.494	2.393	0	40	JEAB	
O=C1N[C@]2(CCCc3sccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9949086	AJJPKDXPSAGTDR-SBUREZEXSA-N	487.603	2.047	0	40	JEAB	
CC[C@@H](Oc1ccccc1)C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	10708148	OMMMITOBVLETLN-LJQANCHMSA-N	487.601	2.080	0	40	JEAB	
O=C(c1ccnc(S(=O)(=O)Cc2ccccc2F)n1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1	11914213	IPODFNNSABGGGA-MRXNPFEDSA-N	493.538	2.012	0	40	JEAB	
NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	12734084	KORNESDDOKDRSF-NRFANRHFSA-N	493.541	2.311	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1	12762497	VLACLJXTENFGIN-UHFFFAOYSA-N	498.627	2.481	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)cc1OC	12881403	OTNUPRBFARQJSL-UHFFFAOYSA-N	451.479	2.058	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)cc1C	13009393	MGESNSQWJFAPCW-UHFFFAOYSA-N	456.572	2.415	0	40	JEAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(F)c3)CC2)cc1OC	13085455	KNOVIDLUGBWGPI-OAQYLSRUSA-N	471.529	2.311	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)cc1Cl	13686591	QEARPSODVINUBW-NSHDSACASA-N	474.944	2.471	0	40	JEAB	
CN1CCN(c2ccc(NC(=O)c3ccc(N4C(=O)C(C)(C)CS4(=O)=O)cc3)cc2)CC1	15843268	QQMBDEVKGVQISB-UHFFFAOYSA-N	456.568	2.393	0	40	JEAB	
C[C@H](OC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ncc(Cl)cc1Cl	16045591	ZJGVBYSUDOYTRA-ZJUUUORDSA-N	471.322	2.386	0	40	JEAB	
CCOc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1	19080031	VGERMEFUZTVJFC-UHFFFAOYSA-N	476.580	2.392	0	40	JEAB	
CC(C)c1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	22228728	JHRDATNFTFVHRA-UHFFFAOYSA-N	459.568	2.128	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)CC2)c(F)c1	23866210	WJSDADRSLSENMR-XMMPIXPASA-N	468.485	2.304	0	40	JEAB	
CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2cc(C(C)(C)C)nn2[C@@H]2CCS(=O)(=O)C2)c1	25162952	JCAINKOQXUGVCV-MRXNPFEDSA-N	482.628	2.479	0	40	JEAB	
COc1ccc(-c2cc3ccc(OCC(=O)N4CCC[C@H]4C(N)=O)cc3oc2=O)cc1OC	32123929	MAIJLCRGGMZPNR-SFHVURJKSA-N	452.463	2.332	0	40	JEAB	biogenic
COC(=O)COc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC	34878380	YYUVBFVPWCESRN-VGOFMYFVSA-N	478.841	2.373	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1	225676382	ZXQVYGMGDCEEFR-UHFFFAOYSA-N	455.583	2.431	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc(C(=O)OC)c1	408582605	DMOIYTOVGUEWCK-NSHDSACASA-N	484.914	2.227	0	40	JEAB	
CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21	409131516	VXXWDDLXTXKURS-MOSHPQCFSA-N	484.578	2.405	0	40	JEAB	
O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CC1	1115951902	PDYUZLARTWWANU-ATIYNZHBSA-N	458.518	2.354	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(C(=O)c1ccccn1)CC2	1549166629	GWWRCLLBTQSVQF-JOCHJYFZSA-N	462.550	2.219	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)CC1	656302	JSWGDFGHTAHGKO-UHFFFAOYSA-N	461.540	2.191	0	40	JEAB	
CCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O	1609204	NTASHEHKAWWKIG-KRWDZBQOSA-N	467.931	2.240	0	40	JEAB	
COc1cccc(N2CCN(C(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)cc3)CC2)c1	2959123	ARJKQSJLQNXCBI-RTWAWAEBSA-N	486.619	2.338	0	40	JEAB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCOC)c1ccc(C)o1	6860714	ZQIQILPFNSJHGF-LJQANCHMSA-N	485.566	2.439	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NCc2ccco2)c1	9157530	FHPUVMJXGVUZEJ-UHFFFAOYSA-N	463.556	2.384	0	40	JEAB	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1ccc2[nH]c(=O)[nH]c2c1	9284216	QWFCLIFZOIQTGP-UHFFFAOYSA-N	460.402	2.041	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O	9513296	ZHUXOEOGCOALJM-ODCWNRFASA-N	478.505	2.379	0	40	JEAB	
C[C@@H](CSc1nnnn1-c1ccccc1)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C	9518778	TVRJQABHLTYAND-MRXNPFEDSA-N	495.613	2.208	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCCN3CCCCC3)c(=O)[nH]c2c1	9589681	ULYXQBQIHUVECW-UHFFFAOYSA-N	458.559	2.029	0	40	JEAB	
CCc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)s1	10256547	PFLMODBZPMFLDO-UHFFFAOYSA-N	485.595	2.354	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1OC	12342402	POXASAURWBKLRZ-UHFFFAOYSA-N	496.607	2.214	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)nnc12	12545196	OYVZYWRIPBJEGP-UHFFFAOYSA-N	499.524	2.252	0	40	JEAB	
Cc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)N4C(=O)[C@H]5CCCC[C@H]5C4=O)CC3)n2)cc1	12769777	FSGFEEMKJNZGDK-YSIASYRMSA-N	465.554	2.253	0	40	JEAB	
O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1	13005902	LKBIDYMPSIGELE-UHFFFAOYSA-N	477.533	2.350	0	40	JEAB	
O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	22788452	RUSSCGCYXCZGOP-UHFFFAOYSA-N	484.622	2.162	0	40	JEAB	
COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	22914585	LGTBGMBBULREBL-NZQKXSOJSA-N	457.596	2.488	0	40	JEAB	
Cc1cccc(NC(=O)CN2CCN([C@@H](C(=O)N3CCOCC3)c3ccccc3)CC2)c1C	22921612	URJIFMPHWIMAID-RUZDIDTESA-N	450.583	2.460	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O	23881038	YIBQZIMGMZUHHL-DEOSSOPVSA-N	486.569	2.045	0	40	JEAB	
NC(=O)[C@H]1CCCN1C(=O)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1	40150927	VPSKLPDPLWRZPE-JOCHJYFZSA-N	472.549	2.263	0	40	JEAB	
O=C1CN(Cc2ccc3c(c2)OCO3)[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	55408297	GOPODKDBPFWGEQ-DLBZAZTESA-N	479.352	2.192	0	40	JEAB	
COCCn1c(=O)c2sccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O	57485934	WFACTHCFBNNRHK-UHFFFAOYSA-N	456.293	2.411	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)c(C)c1	222817912	PNYXJQIKIYLBQZ-OAQYLSRUSA-N	476.551	2.372	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223989908	ACALWAUTRDZREJ-KRWDZBQOSA-N	489.594	2.217	0	40	JEAB	
COc1ccc(CCCNS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1OC	225132802	DSJHAGFGYPSVJZ-UHFFFAOYSA-N	462.524	2.277	0	40	JEAB	
CCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1	225484022	IGSGYKMSWXGDTP-UHFFFAOYSA-N	472.614	2.251	0	40	JEAB	
CCOc1ccccc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccccc1	408616210	XHGNAYZLWWKYCA-UHFFFAOYSA-N	461.584	2.119	0	40	JEAB	
Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1	408661972	WORXCMWALGRFDZ-OAHLLOKOSA-N	474.311	2.433	0	40	JEAB	
Cc1nc(CN2CC[C@@]3(CN(C(=O)C4CC(O)C4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1	585106446	JPZHCVCAQAUMSH-ATGXHKCPSA-N	457.600	2.345	0	40	JEAB	
O=C1CN(C(=O)c2ccc(NC(=O)c3cnn(-c4ccccc4)c3-n3cccc3)cc2)CCN1	1565524502	IXXUSERMAWVOEN-UHFFFAOYSA-N	454.490	2.487	0	40	JEAB	
C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	1365478	ZBOAXRDKQGPBMG-MRXNPFEDSA-N	452.540	2.041	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	1372372	YRXGNMSEMCITNS-UHFFFAOYSA-N	475.386	2.153	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CC[C@@H]2N=C3c4ccccc4NC(=S)N3C2=O)CC1	2966821	XUPJSPHMDSEBEJ-SFHVURJKSA-N	463.563	2.492	0	40	JEAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1ccccc1	9057868	MQMVVUDIIZHFJS-KRWDZBQOSA-N	481.596	2.099	0	40	JEAB	
CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)c2ccccc21	9189935	RVLKCVOZGZLAFA-VWLOTQADSA-N	461.474	2.186	0	40	JEAB	
O=C(/C=C/c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9284145	MTYZKNHQHCYIIW-RMKNXTFCSA-N	457.552	2.196	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccc2c(c1)OCO2	9341062	PCKVEZDZMLRZPC-GJZGRUSLSA-N	477.514	2.099	0	40	JEAB	
O=S(=O)(c1ccc(Nc2ccc3nc(N4CCOCC4)sc3c2)nc1)N1CCOCC1	9379392	KQKPXJBBWOLLDF-UHFFFAOYSA-N	461.569	2.292	0	40	JEAB	
Nc1c(N(Cc2ccco2)C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)c(=O)[nH]c(=O)n1Cc1ccccc1	9500216	QRZVGFBSDPYXSD-GOSISDBHSA-N	491.548	2.084	0	40	JEAB	
COc1cc(C(=O)COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC	9506754	BJVVPZPPSIMORH-UHFFFAOYSA-N	471.915	2.460	0	40	JEAB	
COc1ccccc1-c1nnc(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)o1	12921160	QXQIBZJVAXPSCF-FQEVSTJZSA-N	496.545	2.348	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)n1	13042037	GINJIHHCJCRCSI-IYBDPMFKSA-N	450.499	2.144	0	40	JEAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1	13133914	KLJZHNCXZNGWSL-CQSZACIVSA-N	460.508	2.038	0	40	JEAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O	13164967	IHDMLZNCLGPIHR-JBEBIEQOSA-N	467.478	2.049	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1	13950036	ZACJYYQRZRPRRU-UHFFFAOYSA-N	466.990	2.114	0	40	JEAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	15319391	WLSNEQRAVQHCFH-SMXKYELJSA-N	493.585	2.322	0	40	JEAB	
CCCCOCCCNC(=O)[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	15975136	OIZLWUHBOAMMHC-LJQANCHMSA-N	467.632	2.223	0	40	JEAB	
C[C@@H](OC(=O)CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)NC(=O)NC(C)(C)C	16799872	WWEQZCKBCGTDDH-SECBINFHSA-N	487.884	2.193	0	40	JEAB	
C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N1CCc2ccccc2C1	17179650	VDQWYPJRPMNNLN-QGZVFWFLSA-N	460.625	2.083	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CCCN2C(=O)c3ccccc3C2=O)N2CCOCC2)cc1	19795860	VZFDUEUZZIZTKE-QFIPXVFZSA-N	451.523	2.261	0	40	JEAB	
Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c1	19821015	IIKGQRYGQQHMPE-HSZRJFAPSA-N	498.027	2.435	0	40	JEAB	
CCN1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	20080355	BGXSAASUBQOOIA-QHCPKHFHSA-N	477.544	2.438	0	40	JEAB	
O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCCN1CCOCC1	20378251	MUZTYGBFWLQNPM-UHFFFAOYSA-N	494.983	2.127	0	40	JEAB	
CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1	21558769	AKFVCWBMZRMAIK-HOYKHHGWSA-N	454.479	2.257	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCn2c(=O)n(C)c3ccccc32)NC(=O)N[C@@H]1c1ccccc1	21735211	OQFWPAQTOYEXBT-JOCHJYFZSA-N	478.505	2.145	0	40	JEAB	
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cc(Cl)ccc1-n1cncn1	22928547	XUQJLFHGJCWXON-UHFFFAOYSA-N	454.918	2.406	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	24828539	YQEMYHJYCKWGNM-IXDOHACOSA-N	478.571	2.446	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CCC(=O)N2)sc(C)c1Cc1ccc2c(c1)OCO2	24842395	UTAFWQFSHSZNLD-HNNXBMFYSA-N	488.518	2.313	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	35361597	ZEQPNMYWSSFFGO-NRFANRHFSA-N	489.569	2.267	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1	35672524	SLWXQMIDVMBDAH-SFHVURJKSA-N	497.591	2.259	0	40	JEAB	
O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)N[C@H](CSCc1ccccc1)C(=O)O	36584389	GTXABNCJCUZZDX-LJQANCHMSA-N	453.520	2.224	0	40	JEAB	biogenic
COc1cc(CN2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)cc(OC)c1OC	36614622	XOSICEBCJQYDSQ-UHFFFAOYSA-N	460.503	2.119	0	40	JEAB	
COc1cccc(CNC(=O)CSc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)c1OC	46047263	GUNKKONZHJMDGG-UHFFFAOYSA-N	469.498	2.445	0	40	JEAB	
COc1ccc([C@H]2OC[C@H]3O[C@H](Oc4ccc5c(C)cc(=O)oc5c4)[C@H](NC(C)=O)[C@@H](O)[C@H]3O2)cc1	77303606	IJZBRUAYYUKOIJ-KBTXYNKRSA-N	497.500	2.194	0	40	JEAB	in-vitro
CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)c1	222622306	HYFUGKXEQDFXCT-UHFFFAOYSA-N	499.586	2.090	0	40	JEAB	
C[C@H](C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	222816827	YZHMMFZOKIKWEO-MRXNPFEDSA-N	451.976	2.265	0	40	JEAB	
C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222893800	HILXZORBJLCYDC-OAHLLOKOSA-N	469.966	2.404	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222983225	LQRJSPVEMLEYIA-FQEVSTJZSA-N	491.610	2.332	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc2c(c1)OCO2	224614919	HAVUDQUUPUKQMV-UHFFFAOYSA-N	459.568	2.484	0	40	JEAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224626168	GUPIJKKCFKBORN-FQEVSTJZSA-N	471.579	2.207	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225692523	HEJBVTIHWXDSOM-IBGZPJMESA-N	492.617	2.423	0	40	JEAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	239425960	VNVNZPKZJNINCT-JQRKJMOKSA-N	456.545	2.303	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1	408597054	VZGKPSLWZRDJLQ-NRFANRHFSA-N	459.568	2.185	0	40	JEAB	
CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2CCCN21	2126963	CLWQBSBRNHEKIC-LIYOMKHYSA-N	459.502	2.405	0	40	JEAB	biogenic
O=C(NC[C@@H](C[C@@H](NC(=O)c1ccccc1)C(=O)O)NC(=O)c1ccccc1)c1ccccc1	5395509	GTZIGGKYGDPXNV-FGZHOGPDSA-N	459.502	2.488	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)CC1	8824584	PORFJJSNBWRJCD-UHFFFAOYSA-N	488.562	2.124	0	40	JEAB	
COCCn1c(SCC(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)nc2ccccc21	9491873	JTRZLDOUDCRSOR-UHFFFAOYSA-N	450.542	2.070	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1	9875816	LOELGVJPJOMKMZ-INIZCTEOSA-N	463.610	2.340	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cnc3c(c2)c(C)nn3C)c1	12509003	YTZLOHOBPKFGMP-UHFFFAOYSA-N	486.598	2.396	0	40	JEAB	
O=C1[C@@H]2CCCC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	13062796	WZCOYCKBUQKAJQ-IAGOWNOFSA-N	459.490	2.144	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cnc(Cl)c(Cl)c2)c(=O)[nH]c1=O	13137209	WPJYRXFUVKMBER-UHFFFAOYSA-N	464.309	2.314	0	40	JEAB	
CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1	13496111	OIKRKPMYHBXRHQ-UHFFFAOYSA-N	476.536	2.309	0	40	JEAB	
CCCCC(CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)(C(=O)OCC)C(=O)OCC	13799917	XEOQBJGMPBCRRG-UHFFFAOYSA-N	456.561	2.033	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)COC(=O)c1ccc(N2CCOCC2)nc1	14903182	YYPZGRLNNZSLAS-UHFFFAOYSA-N	463.538	2.253	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	16248055	OJKWDCFMIGRNDE-UHFFFAOYSA-N	459.568	2.207	0	40	JEAB	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	18222186	CZOXMINWMNICNI-NSNOHRKYSA-N	451.866	2.500	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1	19220888	ZQIWZLAYQFWBJM-DEOSSOPVSA-N	473.581	2.377	0	40	JEAB	
COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1OC	20111095	OWUUXCKAGKRFEV-UHFFFAOYSA-N	464.540	2.006	0	40	JEAB	
Cc1nccn1-c1ccc(CNC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	20459810	RVIFQCIWHFQCPC-INIZCTEOSA-N	470.551	2.423	0	40	JEAB	
Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)N(c4ccccc4)[C@@H]4CCS(=O)(=O)C4)cnc32)c1	22880303	SQQNCKVTPFKPEZ-HXUWFJFHSA-N	491.573	2.419	0	40	JEAB	
CN1[C@@H](CCC(=O)NCc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1nc2ccccc2n1C	22920946	NGFPAQFPDNCHEG-CLLDFNAGSA-N	474.609	2.043	0	40	JEAB	biogenic,in-vitro
CC(C)NS(=O)(=O)c1cccc(CNC(=O)[C@H](NS(=O)(=O)c2cccs2)C(C)C)c1	23111624	LEMILWVZDAYILK-GOSISDBHSA-N	473.642	2.054	0	40	JEAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)cn2CC(=O)O	36352819	OZLCSDVMPHMFSE-DEOSSOPVSA-N	481.505	2.407	0	40	JEAB	
O=S(=O)(N1CCCCCC1)N1CCN(Cc2cc(Br)c3c(c2)OCO3)CC1	40158341	TXBNCAYKGFGVOL-UHFFFAOYSA-N	460.394	2.416	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NC[C@@H]3CCN(C(C)C)C3)c12	58087299	DWIIQIIIUCOEFY-FUHWJXTLSA-N	459.616	2.437	0	40	JEAB	
Cc1nc(-c2ccc(F)cc2)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c1CCO	67301018	DALGUAJTHRENFF-UHFFFAOYSA-N	468.504	2.381	0	40	JEAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccccn1)c1ccccc1)S(C)(=O)=O	223469515	CPQRORZKGNAVJI-XMMPIXPASA-N	498.580	2.498	0	40	JEAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224991945	NFJLTTMTJJUMIV-IRXDYDNUSA-N	457.552	2.163	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225421784	DTOBLFQGEKRGHL-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
COc1ccc([C@H](CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)NS(C)(=O)=O)cc1	225953007	IOZOGWSBCLALAJ-SFHVURJKSA-N	466.556	2.360	0	40	JEAB	
CN(C(=O)CCCn1c(C(F)(F)F)nc2ccccc21)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O	257241528	HYIPZTSSLOVNGQ-DBXWQHBBSA-N	481.519	2.008	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1Br	408658648	LJHYLHOVGONNEL-HHDFAXHISA-N	461.312	2.435	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	408678902	JLNRJGHDJUMRLM-UHFFFAOYSA-N	458.439	2.173	0	40	JEAB	
C[C@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704520	OWJGFPDFDJBDQL-MRXNPFEDSA-N	463.531	2.100	0	40	JEAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccnc4)c(=O)n32)cc1OCC	408938702	RZINSMVKXCKOSY-IQKNENRKSA-N	465.531	2.211	0	40	JEAB	
COc1ccccc1CC(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1	585286427	ZLYWFLVUCGKDJM-SANMLTNESA-N	486.540	2.302	0	40	JEAB	
O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	2229861	YGSTTZBJTMHIQK-VGHKVXAASA-N	471.872	2.265	0	40	JEAB	
O=C1COc2ccc(C(=O)COC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)cc2N1	3294120	CXIZYSDITGNKCQ-UHFFFAOYSA-N	477.450	2.434	0	40	JEAB	
COc1cc2c(cc1NS(C)(=O)=O)c(C(=O)Oc1ccccc1)c(C)n2S(C)(=O)=O	6142927	OKLCBVNFGRYOLV-UHFFFAOYSA-N	452.510	2.357	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)NC3CC3)C2)cc1	9135286	VCBQEUSDIUYAFR-XXBNENTESA-N	485.606	2.102	0	40	JEAB	
C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC(=O)c3cccn3C)ccc2Cl)C1	9544296	GIFGDNGZMKMZEX-AWEZNQCLSA-N	481.958	2.213	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)c5c(OC)cccc5OC)CC4)ncnc32)cc1	9850507	HJTFVMYABFEIIC-UHFFFAOYSA-N	475.509	2.199	0	40	JEAB	
C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1	11867049	HINFUJPNDZKJGP-VDYXTEHCSA-N	468.550	2.319	0	40	JEAB	
C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2cccc(S(N)(=O)=O)c2)C1=O	12551610	BTOOANUNTVZLSK-GOSISDBHSA-N	471.322	2.047	0	40	JEAB	
O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)N[C@@H]1CCSc2ccc(Cl)cc21	12748574	KPZCILVYMAKUFD-GZOSKZMVSA-N	458.005	2.401	0	40	JEAB	
O=C(OCC(=O)N1CCCC1=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	13001604	HTLVIKLILQPIHI-UHFFFAOYSA-N	463.339	2.086	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(c4ccccc4C)CC3)CC2)c(C)c1	13042293	HZFJGDFKOPYWAR-UHFFFAOYSA-N	470.639	2.267	0	40	JEAB	
CCOC(=O)CNC(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@H]3C)c3ccccc3n12	13085840	HTSMTWRSYYEJMF-IYBDPMFKSA-N	486.598	2.245	0	40	JEAB	
C[C@H](c1ccccc1)n1c(SCC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	13114667	CJKSQAXIKBJJOK-MRXNPFEDSA-N	487.607	2.153	0	40	JEAB	
NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	14164144	XPGFZUATORNPNQ-XMMPIXPASA-N	475.570	2.486	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5cccs5)CC4)ncnc32)cc1	15884196	ATDYPWOCPXLCPV-UHFFFAOYSA-N	471.568	2.182	0	40	JEAB	
O=C1NCCC[C@@H]2c3c(cc(Br)c(O)c3Br)O[C@]12N1CCOCC1	19858015	BGQRLZNCFLCUPZ-ABKXIKBNSA-N	462.138	2.332	0	40	JEAB	
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	23990038	TVPCAXNJUNHCDR-OAQYLSRUSA-N	480.590	2.493	0	40	JEAB	
CCNC(=O)[C@@H](C)NC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OCC)cc1	24833913	ADVWPCDYNFAGFK-CQSZACIVSA-N	479.555	2.158	0	40	JEAB	
C[C@H](Sc1nc(N)c2ccsc2n1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	32841099	YKPKULWTXZQLPX-LBPRGKRZSA-N	479.609	2.414	0	40	JEAB	
COc1ccc(CCN2CC3=C(C2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)NC(=O)N3)cc1	35590259	QESOACLUCFNTFR-NRFANRHFSA-N	453.495	2.414	0	40	JEAB	
Cc1nonc1CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3ccc(Br)cc23)CC1	36367178	IBOLPJLGVDBKPA-IBGZPJMESA-N	492.330	2.123	0	40	JEAB	
CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cn1cnc2ccccc2c1=O	57730873	GEEHSFNFTNBUPD-MRXNPFEDSA-N	465.460	2.493	0	40	JEAB	
COc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	101166524	HKHUVYDWGFKKAM-DLBZAZTESA-N	458.272	2.390	0	40	JEAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225180073	DGPAMCMKSYMUIX-HXUWFJFHSA-N	471.579	2.473	0	40	JEAB	
CN1CCCN([C@H]2CCN(Cc3cc(OCc4ccccc4)ccc3OCC(N)=O)CC[C@@H]2O)CC1	257270810	MVTDGTYGERSVPP-UIOOFZCWSA-N	496.652	2.093	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)c1	408655550	DIUVCCZLFIGGCT-SFHVURJKSA-N	450.447	2.460	0	40	JEAB	
Cc1c(CC(=O)NCCN(C(=O)Cc2nnn(-c3ccccc3)c2C)C2CC2)nnn1-c1ccccc1	589479741	VDHMQFRZPUUSCO-UHFFFAOYSA-N	498.591	2.357	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1	8601537	KTVJETPZCACCQY-OAQYLSRUSA-N	456.520	2.278	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)C1=O	8860885	HNYQLXIPBSURDD-QHCPKHFHSA-N	473.518	2.406	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	9007611	CSPRGWWRNRXUMD-GSERBOKHSA-N	496.516	2.401	0	40	JEAB	
O=C(COc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9510228	VLHKXXIHQMUPRN-UHFFFAOYSA-N	495.985	2.215	0	40	JEAB	
O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1	9578893	VSNJGVOKUKVPOF-IBGZPJMESA-N	491.997	2.396	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)cc1	9586276	BIKUUONTPSNOIL-UHFFFAOYSA-N	465.597	2.497	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)n(C)c1=O	9865547	CFXAYUNCEKUPCI-GFCCVEGCSA-N	472.958	2.103	0	40	JEAB	
COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)c1	10105049	CGPOFKKIWCIAKT-QGZVFWFLSA-N	452.559	2.179	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC[C@@H]2CCCO2)C(C)C)cc1	13502939	NRNWSUMSCFAUHT-WMZHIEFXSA-N	491.610	2.215	0	40	JEAB	
COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCN2CCOCC2)cc1	13940507	VTBJGNRCIKPODB-NRFANRHFSA-N	486.569	2.497	0	40	JEAB	
CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21	20181970	UANRIZOXTZNZOK-UHFFFAOYSA-N	457.552	2.221	0	40	JEAB	
COc1c2c(cc3c1[C@H](c1c(O)n(-c4c(C)cc(C)cc4C)c(=O)[nH]c1=O)N(C)CC3)OCO2	20412603	DFMWUVYQRFRFQM-HXUWFJFHSA-N	465.506	2.471	0	40	JEAB	biogenic
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	20649645	SWFARLVAVGTGDX-DHIUTWEWSA-N	480.565	2.315	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(OC)cc2)CC1	21196212	UZNFZDLIBIJVAA-UHFFFAOYSA-N	460.552	2.241	0	40	JEAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1	22747398	RJYVTJQLMKPTGZ-XLIONFOSSA-N	489.450	2.322	0	40	JEAB	
O=C(CCn1nc(-c2cccc(Cl)c2)ccc1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1	41252032	JASMHVAVDKIKAG-UHFFFAOYSA-N	478.936	2.394	0	40	JEAB	
COc1ccc(NC(=O)c2ccc3nn(CC(=O)N4CCN(c5ccccc5)CC4)c(=O)n3c2)cc1	44169914	LVAIZRBSENJYBL-UHFFFAOYSA-N	486.532	2.106	0	40	JEAB	
COc1cccc(CNC(=O)CSc2nnc3c(=O)n(-c4ccccc4)ccn23)c1OC	46047370	GEDIASGZZFHPEG-UHFFFAOYSA-N	451.508	2.306	0	40	JEAB	
CN(CC(=O)NCc1nc(-c2cccs2)no1)S(=O)(=O)c1ccc(Br)cc1	69419818	ZIXGLPMEPLOIFA-UHFFFAOYSA-N	471.358	2.498	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O	223847006	QRWSWBYHMWQLSD-UHFFFAOYSA-N	453.948	2.117	0	40	JEAB	
Cc1nc(C(=O)N2CCC[C@](C(=O)N(C)C)(c3ccccn3)C2)cc(C2(C)CCN(C)CC2)n1	257226220	FJRINRQTZVJLPD-AREMUKBSSA-N	464.614	2.426	0	40	JEAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1	408583290	GWQBMAQNECWWCK-AWEZNQCLSA-N	478.523	2.354	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2C)C1	408662111	XDHFAEOAJPDRHA-CQSZACIVSA-N	459.886	2.332	0	40	JEAB	
COc1ccc2c(c1)OC[C@@H](C(=O)N(C)CCN(C)C(=O)[C@@H]1COc3cc(OC)ccc3C1)C2	622609407	NXJCFFURJLEJPK-PMACEKPBSA-N	468.550	2.423	0	40	JEAB	
CC[C@H](C)n1c(SCC(=O)OC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	3326884	DQXOSEZMGKCGEX-AWEZNQCLSA-N	454.574	2.202	0	40	JEAB	
COc1ccc(CCN(C(=O)C2CC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1OC	3348461	JAPVVBFLMZPOKP-UHFFFAOYSA-N	464.522	2.170	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)C[C@@H](C)O1	3958835	CCLKPEPLGJOKKW-HZPDHXFCSA-N	471.535	2.109	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NC3CCCC3)CC2)cc1	8852663	PDBPPDAVZQFBQI-MRXNPFEDSA-N	450.557	2.280	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N1C[C@@H](C)O[C@H](C)C1	9373214	OIJKEKSPJLEJCJ-IAGOWNOFSA-N	468.572	2.053	0	40	JEAB	
C[C@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C[C@H](C)O1	9518739	WETBGSZZZZVKFD-KBPBESRZSA-N	470.555	2.361	0	40	JEAB	
O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	9726179	JQQCZVVLVWJBCF-UHFFFAOYSA-N	488.585	2.079	0	40	JEAB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(C(=O)OC)Nc3nnnn32)cc1	10232380	GILMHODPKJWNEZ-FQEVSTJZSA-N	465.466	2.414	0	40	JEAB	
COc1ccccc1-c1nnc(SCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)n1C	10241915	ARCQROLTXONNDX-HNNXBMFYSA-N	476.580	2.392	0	40	JEAB	
COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C)on3)o2)cc(OC)c1OC	11726709	MXEIFAHTXARFJU-UHFFFAOYSA-N	463.472	2.053	0	40	JEAB	
COc1ccc(Cn2nnnc2SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)cc1	12600953	WHNBGBKJBVWIGF-KRWDZBQOSA-N	475.596	2.483	0	40	JEAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2cc(C)n(Cc3cccs3)c2C)CC1	12782823	PWHSLLPKVWLRBH-UHFFFAOYSA-N	480.637	2.420	0	40	JEAB	
O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)CCC4CCCC4)CC3)c(Cl)cc2N1	12787875	NHKFTHBVZYCVRN-UHFFFAOYSA-N	455.964	2.474	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(C(N)=O)cc3)c12	12802852	KOIOUHUYIGVUFG-INIZCTEOSA-N	453.524	2.328	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c(C)c1	12849777	FXASFNYVZSTCGG-UHFFFAOYSA-N	454.552	2.006	0	40	JEAB	
Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@H]2C)cc1S(=O)(=O)N1CCOCC1	12905934	NRNICVVJQOBACL-SUMDDJOVSA-N	452.573	2.256	0	40	JEAB	
CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SC[C@@]2(C)NC(=O)NC2=O)cc1	13133692	OFXDUJIDXNEKCQ-JOCHJYFZSA-N	455.492	2.375	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)COc1ccc(F)cc1Cl	15638167	GIWLSPKSOMSKEY-UHFFFAOYSA-N	471.938	2.441	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)n(C)c1=O	18231609	HFXUAPOMQDGSEB-LJQANCHMSA-N	451.914	2.383	0	40	JEAB	
COc1ccc(Cl)cc1C(=O)NCCNC(=O)c1nc(Cn2nc(C)c(Cl)c2C)no1	21454913	OKWYWOWDUBEOGE-UHFFFAOYSA-N	467.313	2.406	0	40	JEAB	
COc1ccc(C)cc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1	22229226	DRKGHNREUHALKL-UHFFFAOYSA-N	459.568	2.476	0	40	JEAB	
O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1F	22909153	HHPRLOVYUGMQKC-UHFFFAOYSA-N	464.538	2.463	0	40	JEAB	
O=c1c(Cl)c(N2CCN(Cc3nnnn3Cc3ccccc3)CC2)cnn1-c1ccccc1	24586619	IJWCVHLYUFFRIY-UHFFFAOYSA-N	462.945	2.243	0	40	JEAB	
CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1	32894213	AYZKPNRNVIKPTR-QHCPKHFHSA-N	469.607	2.404	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(CCOC)c1C)c(=O)n2Cc1ccccc1	32945515	ZWJZKYSRLLXXPQ-UHFFFAOYSA-N	463.538	2.376	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc(C(=O)OC)c1	33147667	PYDDJRMBSVZLQV-OAHLLOKOSA-N	460.508	2.299	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2N)cc1	33301974	RVJVPSGXEPKULZ-UHFFFAOYSA-N	486.642	2.325	0	40	JEAB	
CN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)c1nc(C(F)(F)F)nc2ccccc12	35344207	ZLJATARXUYMLSN-UHFFFAOYSA-N	466.508	2.144	0	40	JEAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)C1CCCCC1	39964456	KTRMOVDQWYJNSB-MRXNPFEDSA-N	468.572	2.239	0	40	JEAB	
O=C(Oc1ccccc1)N1CCN(CC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)CC1	48311544	ULYBQAUQFQZDLN-HXUWFJFHSA-N	463.600	2.151	0	40	JEAB	
Cc1cccc(N2CCN(C(=O)CN3CCN(CC(=O)Nc4cccc(F)c4)CC3)CC2)c1	96930959	WMATVXAZPCHPMA-UHFFFAOYSA-N	453.562	2.039	0	40	JEAB	
CS(=O)(=O)N1CCC[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2C[C@H]2CCCO2)C1	102652064	DBZXEKDQUDCTNF-FUHWJXTLSA-N	479.628	2.327	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c1	222754876	WWTGCTWJVPOINO-UHFFFAOYSA-N	495.623	2.341	0	40	JEAB	
CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(N4CCCC4)cc3)CCN2C(C)=O)c1	257270442	MUGMWKSSLLVGRH-DEOSSOPVSA-N	463.582	2.490	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1)c1ccc(F)cc1	1365442	XEYGXNROJQRBSS-DOTOQJQBSA-N	458.519	2.080	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc2c(c1)OCCO2	3319477	PBOVLVJTPRBRMO-UHFFFAOYSA-N	451.522	2.346	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	8861493	YRMXPOBSUZEOCO-RUZDIDTESA-N	496.589	2.366	0	40	JEAB	
O=C(NCC(=O)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1)c1ccccc1	9340907	ZZRJGVZEJMBBGJ-UHFFFAOYSA-N	452.530	2.143	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cc(S(C)(=O)=O)ccc2C)c(=O)[nH]c1=O	9468200	OSOJQHMHBQNHAO-UHFFFAOYSA-N	474.539	2.071	0	40	JEAB	
CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NC[C@H]2CCCO2)c2ccccc21)C(C)C	9519932	JNONJYBKPBQWHB-GOSISDBHSA-N	463.600	2.356	0	40	JEAB	
CNC(=O)[C@H]1CN(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c2ccccc2O1	9531058	OUKHQHOKBPFDRV-QFQXNSOFSA-N	472.501	2.147	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9594101	BCIBKKWRXSTQDF-YKSBVNFPSA-N	469.563	2.060	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc3ccccn23)cc1S(=O)(=O)N(C)Cc1ccccc1	9605641	XGQOMFFMXHHFNJ-UHFFFAOYSA-N	465.535	2.489	0	40	JEAB	
COc1ccc(CCNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1	9743379	WLHZXIQTHPUGIP-FQEVSTJZSA-N	473.595	2.104	0	40	JEAB	
Cn1cnc2c1c(=O)n(CCCSc1nnc(Cc3cccs3)n1C1CC1)c(=O)n2C	9754160	VXCGWGQAQDHUKP-UHFFFAOYSA-N	457.585	2.195	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ncnc32)c1	10256519	FSBOFFUXWRJDOH-UHFFFAOYSA-N	465.539	2.038	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C2=O	15613960	WZNZHVCMKGMMQM-MQJDWESPSA-N	454.449	2.295	0	40	JEAB	
O=c1[nH]c(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3c(c2)OCCO3)nc2ccccc12	16087687	WKIZQLOGKWJOTJ-HNNXBMFYSA-N	457.508	2.064	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)C1	19925901	NESLDGGGZOJLOV-HOTGVXAUSA-N	451.618	2.378	0	40	JEAB	
COc1ccc(CCNC(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1	20149634	FCIANVHXKIXTII-UHFFFAOYSA-N	474.565	2.480	0	40	JEAB	
CN(C)S(=O)(=O)c1ccccc1CNC(=O)CNc1cc(Cl)ccc1N1CCOCC1	21377334	PGMSJZCDLQHVDQ-UHFFFAOYSA-N	466.991	2.155	0	40	JEAB	
O=C(CCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc2c(c1)OCCCO2	23717598	FYDBCLFOJAWIIF-UHFFFAOYSA-N	482.562	2.225	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O	23718007	OCTGEOPWUGTIQK-VWLOTQADSA-N	470.570	2.297	0	40	JEAB	
NC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)CC1	26108732	UPMLKBJZKUMTMW-UHFFFAOYSA-N	462.399	2.259	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)c3cc(-n4cnnn4)ccc3Cl)CC2)c(OC)c1OC	31812083	ITYGGVQSBKHPEX-UHFFFAOYSA-N	472.933	2.300	0	40	JEAB	
O=C(COc1ccccc1C(=O)OCC(=O)N1CCOCC1)Nc1ccc(Br)cc1	32638822	XZYWGYVXOCEWGP-UHFFFAOYSA-N	477.311	2.482	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)NC(=O)Nc1ccc2c(c1)OCCCO2	32860152	DOCCDEKXNAUWNL-INIZCTEOSA-N	495.536	2.192	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(CC)cc2)CC(=O)N3)CC1	38828189	UOXFCASZEHUGJE-QGZVFWFLSA-N	467.526	2.176	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(-c3cccs3)n[nH]2)CC1	56907930	GDMALOCVPMPIHH-INIZCTEOSA-N	474.612	2.274	0	40	JEAB	
O=c1/c(=N\NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc3cccc1c32	105483986	AIUDPFCDOHUYDT-DAFNUICNSA-N	480.571	2.052	0	40	JEAB	
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-n1cnnc1	223174078	ATQWDVAPBMASRA-YADHBBJMSA-N	466.615	2.098	0	40	JEAB	
COc1cc(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc(OC)c1OC	224480417	KDGZSFHLJZUWCP-UHFFFAOYSA-N	464.525	2.295	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224644191	HFFGKZRVRSDOEC-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225024559	GGCOSVPMRNWUPC-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCS/C2=C/c2cnc(SC)nc2OC)C1	225238404	SMXYRGXAMFYFBN-QQFZQELXSA-N	458.631	2.143	0	40	JEAB	
CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)CCCC(=O)Nc2cccc(C)n2)[C@H]1c1ccccc1	257262846	LNEBWVDGMOIRQG-WATLYSKOSA-N	479.581	2.434	0	40	JEAB	
O=C1CN(C2CCC2)Cc2ccccc2OCC=C[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	958317752	KBYLZQFFEUTFDE-AWRGLXIESA-N	467.610	2.438	0	40	JEAB	
COc1ccc(CC(=O)N2CC[C@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)cc1F	2055785325	SVKIZJMLFAQQNA-DEOSSOPVSA-N	455.534	2.363	0	40	JEAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC	4077889	RILWIHZZVLHXNW-UHFFFAOYSA-N	490.607	2.468	0	40	JEAB	biogenic
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(CCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074890	DPHVKYPUQINMJC-FQEVSTJZSA-N	472.496	2.095	0	40	JEAB	
CCc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2c1	6197717	VAKKEFXTHUGVDQ-UHFFFAOYSA-N	458.536	2.450	0	40	JEAB	
O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)NC(=O)Nc1ccc2c(c1)OCO2	8710644	PNFHUJSGYBHSQL-NRFANRHFSA-N	466.494	2.344	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1cccnc1	9304319	VMEMHCCNZFXUBU-RXVVDRJESA-N	476.574	2.079	0	40	JEAB	
COc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1	9382371	KUFRDWCPVQYWJG-UHFFFAOYSA-N	463.519	2.434	0	40	JEAB	
COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)cc1OC	9446323	MAMXFIVMKZVQDQ-UHFFFAOYSA-N	455.559	2.413	0	40	JEAB	
COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1	9507812	RTKJYIDLSMXTNN-UHFFFAOYSA-N	459.568	2.498	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cn(Cc2ccccc2)nn1	9549936	FBEDVMXWQRLASA-LCCNJJIFSA-N	468.583	2.171	0	40	JEAB	
COc1ccc(-c2c(C)oc3cc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)ccc3c2=O)cc1	9576960	HGGHZGDVVVVYAU-INIZCTEOSA-N	457.504	2.459	0	40	JEAB	biogenic
Cn1cc(S(=O)(=O)N2CCN(C(=O)[C@H](Sc3ccccc3)c3ccccc3)CC2)cc1C(N)=O	9582539	GPLVHSLJKGNKNX-JOCHJYFZSA-N	498.630	2.491	0	40	JEAB	
C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9585864	ZQFVMSPQFJWZQD-ZHRRBRCNSA-N	475.954	2.327	0	40	JEAB	
CCOCCCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1ccncc1	9640392	SWBYWMGQYBKFOV-UHFFFAOYSA-N	487.586	2.145	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)[C@H]1COc2ccccc2O1	9944669	XDKULAAERCZRPF-HSZRJFAPSA-N	487.578	2.476	0	40	JEAB	
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccccc1OCCN1CCCCC1	10102990	QPKLLPVOHBCQRA-UHFFFAOYSA-N	450.543	2.157	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1	10422230	MHKOSQJWIDWJJR-UHFFFAOYSA-N	477.569	2.471	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2c(C)cc(=O)oc2C)NC(=O)N[C@H]1c1ccc(OC)cc1	12810926	JCEKRHUZVLGGEM-FQEVSTJZSA-N	456.451	2.293	0	40	JEAB	
O=C([C@@H](c1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCOCC1	13163981	AVTQNBQTHULJIN-HDWLGTTHSA-N	455.580	2.205	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@](C)(c4cc(F)ccc4F)C3=O)ccc21	13164851	TVDZBWNESAQVRD-JOCHJYFZSA-N	477.489	2.327	0	40	JEAB	
CCCCCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@@H]2CN2CCOCC2)cc1	13510746	ATZAZPYAUVYFQA-OZXSUGGESA-N	473.614	2.120	0	40	JEAB	
CCn1cc(C(=O)NCCCCCC(=O)N2CCC(C(=O)OC)CC2)c(=O)c2cc3c(cc21)OCO3	13628557	DDOMEPPPSFSSLO-UHFFFAOYSA-N	499.564	2.452	0	40	JEAB	
CN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCC3)cc2OCC(=O)c2ccccc2)C1=O	13721752	APLHLLDRMITFML-UHFFFAOYSA-N	457.508	2.131	0	40	JEAB	
COc1ccc2c(ccn2CC(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1	20728853	HSDZOGOCYAYLEW-UHFFFAOYSA-N	470.551	2.141	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1csc(NC(=O)C3CC3)n1)n2CCC	23055867	KYLMBBQKNIVGCB-UHFFFAOYSA-N	488.570	2.187	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O	23702958	UULKWGNBNWFARM-XMMPIXPASA-N	456.543	2.254	0	40	JEAB	
CCC(CC)[C@H](CNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCOCC1	26307619	RGKQPEPFIXANDZ-NRFANRHFSA-N	487.066	2.493	0	40	JEAB	
CCCn1c(CN2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21	27556430	OVJPUCURECOYQM-HNNXBMFYSA-N	491.639	2.295	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)n(C)c1	32841823	VADHHGWEVYPPPL-UHFFFAOYSA-N	462.620	2.240	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)NCc1cccc(OC)c1	35374071	XPJPSGKCIZBORC-UHFFFAOYSA-N	461.522	2.061	0	40	JEAB	
O=C(CCN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(N2CCCC2=O)cc1	36378965	YAPZUDRGINLDBB-UHFFFAOYSA-N	462.597	2.210	0	40	JEAB	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)Cc1cc(F)cc2c1OCOC2	40122959	FSIFMFFHJCUCKM-UHFFFAOYSA-N	497.976	2.311	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101561929	FBHZBLHSTRRTPG-CPSJCVCNSA-N	499.614	2.449	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(Br)cc1	224548382	CLAKKSAPMUHSQW-UHFFFAOYSA-N	496.427	2.364	0	40	JEAB	
COc1ccc(OC)c(CCN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)c1	230077744	OCLZXJCWMNFVCV-UXHICEINSA-N	464.971	2.414	0	40	JEAB	
CC(C)n1nccc1CN1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1	257258898	KVZBFCFYWTWMJV-RUZDIDTESA-N	473.593	2.417	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl	408591511	JHIIWAPQRWGFJT-OAHLLOKOSA-N	467.975	2.373	0	40	JEAB	
COc1ccc(OCCN2CCN(C(=O)c3c(-n4cnnn4)sc4c3CCC4)CC2)cc1	524732703	LCXXQMJQVSKVRU-UHFFFAOYSA-N	454.556	2.058	0	40	JEAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)CCCc2ccncc2)CCO1)N1CCOCC1	585285758	SRUWZKUGJZFJFJ-AREMUKBSSA-N	485.556	2.469	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1	1325571	CBEWGAGBOYCBOB-UHFFFAOYSA-N	466.610	2.058	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1	4092701	HJAPVMMLKRVSJW-UHFFFAOYSA-N	461.968	2.240	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2Cc3ccccc3C(=O)O2)NC(=O)N[C@@H]1c1ccccc1	8723930	ISLMYPGEESZCIU-AZUAARDMSA-N	450.447	2.183	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCOCC1	8941523	CYBUTFZJJKWPMS-UHFFFAOYSA-N	494.591	2.010	0	40	JEAB	
O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccc2c(c1)OCCO2	9306160	GTHNQEYBSIWSRE-QGZVFWFLSA-N	473.551	2.004	0	40	JEAB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)C2=O)cc1	9604672	URRFZTLHQMMNEJ-QHCPKHFHSA-N	455.536	2.357	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccccc5OC)CC4)ncnc32)cc1	9851466	KEPHVWIHDUFJBO-UHFFFAOYSA-N	489.536	2.345	0	40	JEAB	
O=CN1CCN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1	10283190	VTJWLWXOCQYUCJ-UHFFFAOYSA-N	456.351	2.489	0	40	JEAB	
Cc1cc(N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)nc(C(C)C)n1	11077520	BQWZXCXKQRWRIJ-UHFFFAOYSA-N	450.337	2.343	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1	11751162	XHEMCHWNBUSQRB-NSHDSACASA-N	476.536	2.331	0	40	JEAB	
CN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	12528439	ORSGUBGWMXUCPS-UHFFFAOYSA-N	459.568	2.353	0	40	JEAB	
CCOC(=O)C1=C(CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)NC(=O)N[C@@H]1C	12679743	RWSOOCRLVGPTTD-LLVKDONJSA-N	471.564	2.449	0	40	JEAB	
O=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	13039681	DMORKYJTOCLZFM-UHFFFAOYSA-N	461.540	2.061	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1	13042036	GINJIHHCJCRCSI-HOTGVXAUSA-N	450.499	2.144	0	40	JEAB	
CCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n[nH]c1=O	14075348	HNTRJGKHQBDGNJ-UHFFFAOYSA-N	453.590	2.195	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)CC1	19867966	JETAKMQVFSACEJ-UHFFFAOYSA-N	457.980	2.183	0	40	JEAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl	25718783	HQGISZUMKFTSFD-SNVBAGLBSA-N	486.308	2.372	0	40	JEAB	
NC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)CC1	26109697	MUPCELPOEZXAJM-AWEZNQCLSA-N	462.399	2.259	0	40	JEAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NCCc2ccc(OC)c(OC)c2)cc1C	28209785	KIBPZTHZXQFZLT-SFHVURJKSA-N	476.551	2.059	0	40	JEAB	
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cnc2n(c1=O)CCS2	32688984	VDXNJRTXNCUWGU-UHFFFAOYSA-N	454.961	2.429	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccc(N2CCOCC2)nc1	32882634	PSJVLTFRPHOWBW-CYBMUJFWSA-N	473.382	2.208	0	40	JEAB	
O=C(N[C@@H](COc1ccccc1F)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	32936666	AUUFHVXUGGTIMK-PXNSSMCTSA-N	473.526	2.228	0	40	JEAB	
CCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	39985277	CBNUNPOZAKYUPZ-UHFFFAOYSA-N	466.368	2.290	0	40	JEAB	
COc1ccc(CC(=O)N2CCC[C@@H]2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC	48325888	WEGFJKUPDOAIKJ-GOSISDBHSA-N	461.559	2.317	0	40	JEAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	57589481	FUFDJHZAEFQUHE-KNQAVFIVSA-N	480.569	2.367	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1	57643117	RXAZABAYZWXKFK-UHFFFAOYSA-N	452.490	2.095	0	40	JEAB	
C[C@@H](C(=O)NCCOc1ccccc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224112413	BGPLGUYJAUZFNJ-AWEZNQCLSA-N	454.932	2.461	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(F)c(Cl)c1	224555511	CMDFXFNBIDBYAX-UHFFFAOYSA-N	469.966	2.394	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224866552	ZWEMUQDOBRZDCI-INIZCTEOSA-N	493.557	2.264	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225431156	FHYPAQAKFCAVHX-INIZCTEOSA-N	493.557	2.264	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)c2ccccc2O1	226050088	RUDVXXLAZVRCQZ-SFHVURJKSA-N	452.916	2.069	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260752588	YYFCICPPKZSGJS-DENIHFKCSA-N	471.579	2.159	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O	927679	XNLCLOXKFQIMEA-UHFFFAOYSA-N	476.537	2.331	0	40	JEAB	
COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCC(Cc4ccccc4)CC3)ccc2c1=O	4791783	YUJQQVCRFXVIDZ-UHFFFAOYSA-N	464.566	2.021	0	40	JEAB	
NCC(=O)NC[C@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1	8914656	QMJSYLGJZKLTGA-YWZLYKJASA-N	456.930	2.182	0	40	JEAB	biogenic
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccc2c(c1)OCO2	8966209	CVLTUICFAHHIJF-UHFFFAOYSA-N	489.531	2.461	0	40	JEAB	
COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	9303063	PCUFMVLAYGSWDU-WMZOPIPTSA-N	477.558	2.056	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NCc1ccccc1	9382087	ACOSPPAREWWQGE-UHFFFAOYSA-N	482.953	2.297	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	9409710	GLPANFSEDISKAS-FGZHOGPDSA-N	466.538	2.319	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1=O	9448571	SAXQEQLJCZXNPT-DEOSSOPVSA-N	466.494	2.062	0	40	JEAB	
CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9578543	LIKIRNKYNOWPIC-SQJMNOBHSA-N	483.590	2.368	0	40	JEAB	
COc1ccc(NC(C)=O)cc1NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C	11659424	MWRHMGVKMGOTTN-UHFFFAOYSA-N	473.555	2.362	0	40	JEAB	
CCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12	11866977	ZXLDMNUMSIQRHW-AVRWGWEMSA-N	456.539	2.312	0	40	JEAB	biogenic
CCOc1cc(/C=C/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1OCC(C)C	12566711	IBKBDBPREOVWMD-SOFGYWHQSA-N	464.540	2.488	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)CC2)cc1F	12695529	LTTVXWSQRLLLSW-UHFFFAOYSA-N	499.572	2.047	0	40	JEAB	
Cc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](C)N4C(=O)[C@H]5CCCC[C@H]5C4=O)CC3)n2)cc1	12769773	FSGFEEMKJNZGDK-RLLQIKCJSA-N	465.554	2.253	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1ccc(F)cc1)n2C	13057984	QSBSMSXPYVWZBN-UHFFFAOYSA-N	462.503	2.077	0	40	JEAB	
C[C@@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	13163517	HYFFFSBBMBXLNX-NVXWUHKLSA-N	480.616	2.146	0	40	JEAB	
O=C(Nc1ccc2c(c1)CCC2)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	13510333	KVVSVDCLMINHGE-UHFFFAOYSA-N	452.540	2.190	0	40	JEAB	
CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(=O)OC)C(=O)[C@@H]2[C@@H]2CCCN21	15959057	GUZDMUFNZNVQGQ-KKPNIWNPSA-N	459.502	2.467	0	40	JEAB	biogenic
COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	18422756	DPWMPMBFSMPEPK-SFTDATJTSA-N	480.517	2.141	0	40	JEAB	
CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1CN1CCOCC1	23956187	VYWXCOHVQHNSQE-MBSDFSHPSA-N	484.622	2.288	0	40	JEAB	
Cc1cccc(C(=O)N[C@@H](C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C(C)C)c1	24763548	KISLFUVJVBTSPG-HSZRJFAPSA-N	487.622	2.228	0	40	JEAB	
CC(C)NC(=O)CN1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1	29022132	BQZQZGHGLUXTIE-UHFFFAOYSA-N	458.584	2.160	0	40	JEAB	
CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCOCC1	32579292	IRGNTLLLHKHGMV-UHFFFAOYSA-N	458.371	2.486	0	40	JEAB	
CCCn1c(CSc2nc(C)cc(N)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	32724121	UVKPNSDRKMRIEE-UHFFFAOYSA-N	462.601	2.440	0	40	JEAB	
CCOC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C1	32764367	LFHIYNIGOAVLNG-AWEZNQCLSA-N	459.952	2.168	0	40	JEAB	
CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)NCc3ccc(CN4CCOCC4)cc3)cc(C3CC3)nc21	32796541	SYIJMOJUOHWXAR-UHFFFAOYSA-N	491.592	2.380	0	40	JEAB	
Cc1nonc1CN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3ccc(Br)cc23)CC1	36367179	IBOLPJLGVDBKPA-LJQANCHMSA-N	492.330	2.123	0	40	JEAB	
CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	102128660	ROLOZQBTEXYBOG-HUUCEWRRSA-N	468.462	2.433	0	40	JEAB	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1	216368153	HGOVMBQZSHMFFS-QHCPKHFHSA-N	470.639	2.439	0	40	JEAB	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1	224835026	YOALCQQTKJJXQM-HNNXBMFYSA-N	463.556	2.491	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1	225574664	YJSNQISEVYRHJX-VIFPVBQESA-N	495.004	2.258	0	40	JEAB	
O=C1NCCNC(=O)C2(CCCCOc3ccccc31)CCN(C(=O)C1CCOCC1)CC2	257265822	MALYYZGIAPWERY-UHFFFAOYSA-N	457.571	2.131	0	40	JEAB	
COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1	408603461	KDTAULNWUJRTFQ-UHFFFAOYSA-N	454.932	2.065	0	40	JEAB	
C[C@@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)c1ccccc1	408662687	XLHNINKYFWTUDL-PBHICJAKSA-N	488.338	2.363	0	40	JEAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)C)cc12	926893	AVKDOXSEHJADNU-UHFFFAOYSA-N	453.591	2.221	0	40	JEAB	
COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC	2639559	KRUBCNRQMMHKMA-UHFFFAOYSA-N	464.540	2.305	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)nc1C	3432019	AWMOROKYDVECJD-SOFGYWHQSA-N	495.579	2.310	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)CCc1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2	9119658	HWWAVBJHMCBXBM-UHFFFAOYSA-N	474.579	2.242	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1OCC(=O)N1CCOCC1	9492648	IJFPFEUOTDAICU-UHFFFAOYSA-N	457.502	2.034	0	40	JEAB	
CCN(C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1	9511041	LYKBAWWTRFVWMX-IBGZPJMESA-N	468.535	2.127	0	40	JEAB	
NC(=O)c1ccsc1NC(=O)COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1	9986044	XJMNKXFNJCSGLX-WJDWOHSUSA-N	464.463	2.274	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCCc2ccc(OC)c(OC)c2)cc1C	10301211	XVVFZELQEOCWON-UHFFFAOYSA-N	450.557	2.390	0	40	JEAB	
CCN(CC)C(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)CC1	12397322	BPRFPHSGVJXLDP-UHFFFAOYSA-N	476.574	2.253	0	40	JEAB	
CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1	12539214	UFJDQCUKLJQERS-UHFFFAOYSA-N	498.514	2.336	0	40	JEAB	
O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	12630928	IMOHQAOWEUHOPT-QAKGTIEWSA-N	480.590	2.346	0	40	JEAB	
Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)C(=O)NC2CCCC2)c2cccnc2)o1	12641024	WUUONXSRGXKBLD-TZIWHRDSSA-N	454.527	2.411	0	40	JEAB	
O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	12653716	KCHVWQTVACOEBM-HOTGVXAUSA-N	497.470	2.199	0	40	JEAB	
CC[C@@]1(C)NC(=O)N(NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)C1=O	12852414	QEJNDXSTBIKGSX-UWHSVAFCSA-N	467.526	2.165	0	40	JEAB	
O=C(CN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1)N1CCCCC1	13128162	HDXNWERNNDBPMF-UHFFFAOYSA-N	459.550	2.156	0	40	JEAB	
O=C(c1cccs1)N1CCC(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)CC1	14229884	VYHJIHSSQRCILB-FQEVSTJZSA-N	469.563	2.253	0	40	JEAB	
CCn1nc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)c2ccccc2c1=O	14571975	IGNUQFQUEDIBKS-INIZCTEOSA-N	459.506	2.474	0	40	JEAB	
COc1ccc(CNC(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1	19891179	ZIKCVPUYDAAZFM-UHFFFAOYSA-N	460.538	2.438	0	40	JEAB	
CCn1c(COC(=O)CCc2c(C)nn(C)c2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	32862213	QURYQZQDDZIBFU-UHFFFAOYSA-N	489.598	2.103	0	40	JEAB	
CC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c1	35301076	QFAMJEACIDXQTK-INIZCTEOSA-N	462.597	2.340	0	40	JEAB	
CN(C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1	36385534	KGKZMLBPOWIFNG-UHFFFAOYSA-N	452.374	2.418	0	40	JEAB	
O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C(=O)Nc1ccon1	38621011	JCUBZYCUTWMNQY-IBGZPJMESA-N	481.484	2.161	0	40	JEAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3cccc(C)c3C)nc12	48988935	DRKLUAACMFDTFF-KRWDZBQOSA-N	490.564	2.371	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1cccc(Br)c1	67286164	QSEVRXYJUCZOBK-GOSISDBHSA-N	480.359	2.459	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCCc1ccc(F)cc1	89787476	NQYVOKUXIWIGTE-UHFFFAOYSA-N	481.977	2.451	0	40	JEAB	
COc1cccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)c1	97943600	TYMXUZFKSYFSLP-HSZRJFAPSA-N	475.549	2.394	0	40	JEAB	
COC[C@H](C)NC(=O)Cn1c(=O)/c(=C\c2cccc3ccccc23)s/c1=C/C(=O)C(C)(C)C	105764802	HILYZDYHLCGMTR-CZYZKEDHSA-N	466.603	2.439	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224644715	VRHFLXZQMKYDPE-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1	408616230	XRWMFDNQZIEDIM-JTSKRJEESA-N	467.522	2.361	0	40	JEAB	
NC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1	409127465	QEXLGKCBIXPRTJ-UHFFFAOYSA-N	453.520	2.324	0	40	JEAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1	409333390	SFAOYMDDRIOSSQ-ZHZULCJRSA-N	465.506	2.416	0	40	JEAB	
Cc1ccc(Cl)c(OC[C@@]2(O)CN(Cc3ccc(OCCN4CCNC4=O)cc3)CC[C@@H]2O)c1	585281771	RHGHQJSDKBBNHM-ZCYQVOJMSA-N	490.000	2.429	0	40	JEAB	
Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CN(C(=O)CCn3ccnc3)CCO2)ccc1Cl	585287421	WGIANZWWVQFREV-DEOSSOPVSA-N	490.988	2.161	0	40	JEAB	
NC(=O)c1cc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)c[nH]1	645091582	ZTXIACBFUPRVIP-UHFFFAOYSA-N	459.553	2.277	0	40	JEAB	
CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)CC2)cc1	1357714	ARIBJRUVUPGLLO-UHFFFAOYSA-N	456.528	2.100	0	40	JEAB	
O=C(Nc1ccc(C2=NCCN2)cc1)c1cncc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1	1691660	LLSIUFRPFHKOPH-UHFFFAOYSA-N	453.506	2.286	0	40	JEAB	
COCCCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc(C)c(C)c2c1=O	2661127	KOQYKQDZXJXLAQ-UHFFFAOYSA-N	496.636	2.490	0	40	JEAB	
COCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC(C)C	3841103	GIBRTFOKQUKQDG-YVVVUQMQSA-N	453.605	2.058	0	40	JEAB	biogenic,in-vitro
O=C(Nc1ccccc1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12	5396649	MDZLCJFAMHVVEU-UWHLTILDSA-N	474.481	2.180	0	40	JEAB	biogenic,in-vitro
COc1cc([C@H]2c3cc4c(c(OS(=O)(=O)O)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	5699571	PQPHZXCQGIFYQT-VQTKTOELSA-N	494.474	2.100	0	40	JEAB	
O=C([C@H]1CN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)c2ccccc2O1)N1CCCCC1	8708026	KIOXZKXSEQFHFT-LJQANCHMSA-N	454.527	2.048	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(OC)cc1	9189977	JPCHLXJYDXZARK-FGZHOGPDSA-N	466.538	2.232	0	40	JEAB	
O=C(CNS(=O)(=O)c1cccc(Br)c1)Nc1ccc(N2CCOCC2)cc1	9221073	BPNHWLPRPCJJMA-UHFFFAOYSA-N	454.346	2.203	0	40	JEAB	
COc1ccc(NC(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)cc1OC	9290100	UOACGNGHBNNDKL-UHFFFAOYSA-N	461.496	2.223	0	40	JEAB	
O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2ncccc2c1	9422932	VYZHMKIGQACSEM-UHFFFAOYSA-N	452.536	2.390	0	40	JEAB	
C[C@@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	11459955	BHKRQPKPPGLKFK-OAHLLOKOSA-N	469.519	2.497	0	40	JEAB	
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	12409869	BONZRXKMDANCDL-UHFFFAOYSA-N	477.351	2.225	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1	12467577	BICSHBIXCKYCBP-KRWDZBQOSA-N	475.502	2.015	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C[C@H](C)O[C@H](C)C3)o2)c1	13146348	AIUGOEIKHHYEJZ-GASCZTMLSA-N	468.601	2.495	0	40	JEAB	
O=C(CSc1nnnn1C1CCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	13164911	RPXDVNXSHGCGEQ-UHFFFAOYSA-N	477.037	2.128	0	40	JEAB	
O=S1(=O)C[C@H](N2CCN(c3ccccc3F)CC2)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1	13371972	AQBJFKJBQROBJK-PMACEKPBSA-N	472.991	2.241	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC(C)(C)C)C(C)C)cc1	13502895	OKGZXSHMOVPHNN-NQIIRXRSSA-N	467.632	2.220	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(N)=O)CC2)cc1Cl	13563315	DAIZCEYHCIZSOD-UHFFFAOYSA-N	451.932	2.487	0	40	JEAB	
O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	13986388	IWHATZJNXKDSQG-SNAWJCMRSA-N	454.943	2.415	0	40	JEAB	
C[C@@H](O)[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16010195	IELZRDWZZNFRMY-DMYLRXAQSA-N	460.317	2.295	0	40	JEAB	
CSCCCNC(=S)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	16315112	LAIPJZRGXUMLRL-UHFFFAOYSA-N	452.465	2.383	0	40	JEAB	
O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2cccc(Cl)c2)CC1	20745154	CYFVNOKQVCQTKW-SFHVURJKSA-N	470.913	2.228	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCCc2ccc(Br)s2)c1	22201369	BMAYMDJYEGCJEW-UHFFFAOYSA-N	476.418	2.062	0	40	JEAB	
CCOC(=O)C1=C(CN(C)Cc2ccn(CC)n2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1	22707667	FWCKAKGQCZYWBW-JOCHJYFZSA-N	471.558	2.361	0	40	JEAB	
CC(C)CCN(C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23079961	GCRBLNBROWISAH-MZNJEOGPSA-N	485.610	2.000	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N[C@H](CN2CCOCC2)c2ccccc2)cc1	23249005	PYGVZOPSDPQXLA-AUSIDOKSSA-N	474.627	2.363	0	40	JEAB	
O=S(=O)(N1CCCCCC1)N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1	24244885	OSWAWFCGUUVWJP-UHFFFAOYSA-N	474.421	2.459	0	40	JEAB	
Cc1ccc(S(=O)(=O)n2cc(CCCN(C)[C@H]3CCS(=O)(=O)C3)c(C(F)(F)F)n2)cc1	24841385	FRICMLUJCIWOSL-INIZCTEOSA-N	479.546	2.499	0	40	JEAB	
CCOc1ccc(N2C(=O)CN(Cc3ccc(OC)c(OC)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	31773792	DCDNQQHDGBRRPK-VQTJNVASSA-N	460.552	2.117	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)C(=O)N1c2ccccc2NC(=O)C1(C)C	32776303	HDPOIWQPYGJDGC-CQSZACIVSA-N	474.539	2.108	0	40	JEAB	
Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)N3CCN(C(=O)C4CC4)CC3)cc2)cc1	32936946	NDVMTFASPHKBCB-UHFFFAOYSA-N	464.565	2.006	0	40	JEAB	
CN(CCS(=O)(=O)NCC1(c2cccc(F)c2)CCOCC1)S(=O)(=O)c1ccc(F)cc1	48353984	QHUUOZTYSSRXNK-UHFFFAOYSA-N	488.578	2.253	0	40	JEAB	
Cc1cc(C)n(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1	57478087	SARZDUDVQRFSRU-UHFFFAOYSA-N	462.963	2.086	0	40	JEAB	
O=C(Cn1c(SC(F)F)nc2ccccc21)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1	58324721	RJRZTKWCBSGUJN-GOEBONIOSA-N	458.556	2.119	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	62736131	UTQBYZWOFVJODN-LJQANCHMSA-N	481.615	2.401	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)CC1	67300175	QUMFYRMVZKMGAD-UHFFFAOYSA-N	462.550	2.111	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccccc1F)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O	96544250	PBOIYVYDQGPXQI-GHRIWEEISA-N	495.529	2.486	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31	100922422	YIMRWTWFPZWXIE-VYDOXWDWSA-N	462.574	2.446	0	40	JEAB	
O=C1[C@H]2C[C@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1ccccc1Cl	100930655	XYYVIVUIIOFNDY-ZACQAIPSSA-N	450.882	2.347	0	40	JEAB	
COc1cccc(-c2noc(CN(C)C(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)n2)c1	225809334	MJYSXCFZMPYJTB-UHFFFAOYSA-N	460.512	2.178	0	40	JEAB	
CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N1CCN(c3ccccn3)CC1)C2	643576332	XEBUQGDQEQJWRI-UHFFFAOYSA-N	495.624	2.310	0	40	JEAB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(OC)ccc3OC)cc2C1=O	1788396	FKHRLLKNRJTFSA-UHFFFAOYSA-N	456.451	2.132	0	40	JEAB	
COc1ccc(-n2c(=O)c3ccccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1OC	2467731	WGZIPJXXSHVPRB-UHFFFAOYSA-N	456.458	2.226	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)c(=O)[nH]3)[C@H]2c2ccccc2)cc1	9427206	ZLSPORQTJBNEEH-OAQYLSRUSA-N	485.591	2.106	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1	9662142	DKFYBEOZCZNYEY-UHFFFAOYSA-N	491.635	2.398	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@H]2CCCO2)ccc1N1CCOCC1	9662442	KZHIQRPBPZENBF-HXUWFJFHSA-N	461.540	2.450	0	40	JEAB	
Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3ccc(F)cc3)n1C[C@@H]1CCCO1)c(=O)n2C	9729557	XFBLIVVJBHBQNE-KRWDZBQOSA-N	499.572	2.193	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1	9747035	GZTPXHYCFHFKIS-KRWDZBQOSA-N	465.597	2.123	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1	9835976	ATSXTFPLKVKEBO-WOJBJXKFSA-N	453.455	2.034	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCO[C@H](COc3ccccc3)C2)c(C)c1NS(C)(=O)=O	12447423	AEWNWWYYOMVOKO-SFHVURJKSA-N	454.570	2.143	0	40	JEAB	
CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C)CC(=O)NC(C)C	12779198	ZOTSCRORZBQLQQ-UHFFFAOYSA-N	482.647	2.433	0	40	JEAB	
COC(=O)c1cc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc(C(=O)OC)c1	12795622	YCYUMEAYSOICSV-UHFFFAOYSA-N	489.550	2.485	0	40	JEAB	
CSCC[C@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	12795941	SOMPFDSHVDNWIO-OKZBNKHCSA-N	467.613	2.172	0	40	JEAB	
COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCN2CCOCC2)cc1	13940508	VTBJGNRCIKPODB-OAQYLSRUSA-N	486.569	2.497	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)NCCCC(=O)OCC(=O)NCc2ccc(C)cc2)cc1	16044372	FBEYXMJVGUBNPO-UHFFFAOYSA-N	476.551	2.090	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccccc1OC	18156311	UANOXEYNSBQOED-YADHBBJMSA-N	466.538	2.232	0	40	JEAB	
COc1cccc(-c2nnn(CC(=O)N3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)n2)c1	19040157	OBSRKMZFIWWBTI-UHFFFAOYSA-N	457.878	2.259	0	40	JEAB	
COCCn1nnnc1[C@@H](c1ccc(OC)cc1OC)N1CCN(c2ccccc2F)CC1	19594007	WXNBVPRWKQXBRM-JOCHJYFZSA-N	456.522	2.387	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	20566506	CFVUVCXNQXAHBL-OYSWMMLKSA-N	481.524	2.462	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1O	20897386	MSIWMLIOKASXCP-UHFFFAOYSA-N	473.334	2.389	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	22229330	QFECANYZCPRPIG-UHFFFAOYSA-N	487.578	2.335	0	40	JEAB	
COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2NCCO)c1C	22270007	RHEWPUJEGSFUBH-INIZCTEOSA-N	495.598	2.007	0	40	JEAB	
NC(=O)c1cc(NC(=O)CN(Cc2ccc(C(=O)NC3CC3)cc2)Cc2ccco2)cc(C(N)=O)c1	23146290	MNUHDDQIRAGYAX-UHFFFAOYSA-N	489.532	2.011	0	40	JEAB	
COCCn1c(NC(=O)CCCNC(=O)C(C)(C)C)c(NCc2ccccc2)c(O)nc1=O	58172527	IKWNYUNMUBYYRK-UHFFFAOYSA-N	459.547	2.088	0	40	JEAB	
Cc1ccccc1NC(=O)CCNS(=O)(=O)c1ccc(C)c(N(C)S(C)(=O)=O)c1C	95116974	VWHQVEZIXCCNGK-UHFFFAOYSA-N	453.586	2.315	0	40	JEAB	
COc1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	101166529	HKHUVYDWGFKKAM-IAGOWNOFSA-N	458.272	2.390	0	40	JEAB	
CC[C@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224475540	BKHJIFLQOAKKEE-NRFANRHFSA-N	466.531	2.199	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224644825	FDJUNMHBGNTUJW-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3OC)ccc21	225096959	GTAPLBCQUHQIEA-UHFFFAOYSA-N	477.564	2.365	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225400518	OWVFGKQIXYJCQC-HNNXBMFYSA-N	484.981	2.255	0	40	JEAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225526756	DMWZSKKMFOWZHP-SFHVURJKSA-N	489.594	2.432	0	40	JEAB	
CCC(C)(C)NC(=O)[C@@H]1N(CC(C)C)C(=O)[C@H]2[C@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3	245227607	QGHNBYUNDJJKEH-PIHRHBHTSA-N	459.612	2.476	0	40	JEAB	
COc1cc(CN2CCC[C@H]3OC[C@@H](NC(C)=O)[C@](C)(O)C[C@H]32)ccc1OCCCN(C)C	257261207	LGEIRDXVYFQDGU-OVSMBABESA-N	463.619	2.035	0	40	JEAB	
COc1cc([C@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2oc(C)cc(=O)c2O)ccc1O	524730060	TZFRHTYWCMXUMP-ROUUACIJSA-N	466.490	2.103	0	40	JEAB	biogenic
COCCn1nc([C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)n(C2CC2)c1=O	585233906	STBWNPCMTXGYIQ-AWEZNQCLSA-N	485.404	2.357	0	40	JEAB	
NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)Cn2cc(C(F)(F)F)cn2)CCO1	585287641	ZSZPXMIMDCLFRK-SFHVURJKSA-N	460.840	2.107	0	40	JEAB	
CCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12	2111660	ZXLDMNUMSIQRHW-IQGLISFBSA-N	456.539	2.312	0	40	JEAB	biogenic
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3317797	UFWQYERYBGJQGR-UHFFFAOYSA-N	487.559	2.008	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)o2)cc1	3443346	JDXKYOXAIXDCNV-UHFFFAOYSA-N	479.518	2.211	0	40	JEAB	
CCOC(=O)[C@H](CCSC)NC(=O)[C@@H](CCSC)NS(=O)(=O)Cc1ccccc1	5699503	LGHJDZOAVDCOSV-SJORKVTESA-N	462.659	2.029	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)CC1	8750064	AYOSGRBOPGKLKT-UHFFFAOYSA-N	454.556	2.129	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc2c(c1)OCCO2	9165667	AILMBOXEYWCNBC-UHFFFAOYSA-N	476.551	2.447	0	40	JEAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O	9466142	FQCYGTQNHFTZPP-VBKFSLOCSA-N	474.514	2.233	0	40	JEAB	
Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1	9481971	ZWIHGAJODDXEOA-UHFFFAOYSA-N	470.580	2.206	0	40	JEAB	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccco1	9593649	QIFSUHNBNKHPOQ-JOCHJYFZSA-N	481.574	2.295	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(S(N)(=O)=O)cc1	9730479	SOJLTOVDDCREKA-HJUDDPQBSA-N	477.608	2.224	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)cc1	9823330	MRBJEBDQVAGERQ-UHFFFAOYSA-N	473.507	2.097	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nnc(NC(C)C)s2)cc1S(=O)(=O)N1CCOCC1	9922080	ROABDCNOTNNRBT-UHFFFAOYSA-N	471.630	2.419	0	40	JEAB	
C[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccc2c(c1)OCO2	10657230	KVQQKABMXYPOIW-CQSZACIVSA-N	458.540	2.362	0	40	JEAB	
NC(=O)N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1Cl	12593952	WHJIWHDOBKFIMV-HNNXBMFYSA-N	456.977	2.034	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	12881022	CYUKBVOPAXCBNU-WKVINZIJSA-N	481.936	2.476	0	40	JEAB	biogenic
COc1ccc(C(C)=O)cc1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13040850	FXVRCCVOMAEWRL-UHFFFAOYSA-N	488.562	2.135	0	40	JEAB	
CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCOC)N(c1ccc(F)cc1)S(C)(=O)=O	13686476	YCMABVRRGAWUHG-IBGZPJMESA-N	451.520	2.385	0	40	JEAB	
CN1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2nc3ccccc3nc21	14182837	KREYALLWPPPOCI-UHFFFAOYSA-N	487.607	2.450	0	40	JEAB	
O=C(NCCNS(=O)(=O)c1ccccc1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	20746003	HDMMSCVLQCFBQV-AWEZNQCLSA-N	455.458	2.153	0	40	JEAB	
CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCc1ccccc1	20892600	BNNYXFPNJTWFKD-QGZVFWFLSA-N	453.358	2.299	0	40	JEAB	
CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1	22908987	BHUXUBYFNBVSAK-UHFFFAOYSA-N	470.595	2.388	0	40	JEAB	
COc1ccc(OCCN2CCN([C@H](C)C(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)cc1	22920245	YOSJTGMUWNYFRQ-MRXNPFEDSA-N	472.611	2.368	0	40	JEAB	
CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)cc1	23265289	UAGHUENPUPEILO-CQSZACIVSA-N	464.478	2.049	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(COC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)cc2)cc1	24973907	XYEXYGFGXHRFKM-UHFFFAOYSA-N	467.503	2.488	0	40	JEAB	
Cc1c(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C	34856223	CSGXWMCTSJIHQL-QGOAFFKASA-N	495.605	2.041	0	40	JEAB	
COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1	35413727	HIHRFOCSCUSKOV-UHFFFAOYSA-N	468.373	2.403	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2ccccc2F)n(C)c1=O	57099766	IYHSXQKYFMWPPA-UHFFFAOYSA-N	480.519	2.082	0	40	JEAB	
COc1ccccc1N1CCN(Cc2coc(=O)c(CN3CCN(c4ccccn4)CC3)c2O)CC1	79485332	JDFAKIBVNDMCME-UHFFFAOYSA-N	491.592	2.393	0	40	JEAB	
CCN(CC)c1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OC)cc1	100876818	WVFGZZHGJAYIQU-LNVKXUELSA-N	476.580	2.111	0	40	JEAB	
COc1ccc([C@@H](CNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)N(C)C)cc1	101692027	QJRVBPCBBIDHRW-OAQYLSRUSA-N	452.530	2.472	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1	222631677	YASXXGFBTGIZKW-UHFFFAOYSA-N	475.596	2.446	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222865268	USRKDRMQXYCHIX-OAHLLOKOSA-N	467.975	2.132	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1	223891580	RTTFSJDWNQOGOQ-HNNXBMFYSA-N	468.597	2.159	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225396128	ZCSDFMCKSRTOHG-HNNXBMFYSA-N	479.986	2.472	0	40	JEAB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1	260947483	WAJTXAYCSSDHBD-CABCVRRESA-N	454.570	2.131	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(C)CC3)c(Cl)c2)cc1	408635414	ATNISYXRZSVZAK-UHFFFAOYSA-N	453.948	2.302	0	40	JEAB	
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	408678672	UOVOTSWTNFCKPY-UHFFFAOYSA-N	475.548	2.461	0	40	JEAB	
COc1ccc(CN(C)[C@H]2CN(Cc3ccc(OCCN4CCOCC4)cc3)C[C@@H]2O)cc1	585271496	GBAWUXXCIJRUCR-UIOOFZCWSA-N	455.599	2.083	0	40	JEAB	
O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(CCCCO)C4=O)cc2C(=O)N1CCCCO	3100200	MTSHJIQHRBZACA-UHFFFAOYSA-N	452.463	2.216	0	40	JEAB	
CCOc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)nc(-c2ccccc2)n1	3154713	SLHALKPBVDLUEG-UHFFFAOYSA-N	457.468	2.234	0	40	JEAB	
CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)s1	3358086	IDEXFONWLCKRDR-UHFFFAOYSA-N	465.601	2.364	0	40	JEAB	
CN(C)c1ccc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1	8934379	QQXVTNRYGJQXRU-UHFFFAOYSA-N	499.618	2.449	0	40	JEAB	
CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)ccc1OCC(N)=O	8992454	KWKGESBKPNVZCJ-MRXNPFEDSA-N	450.499	2.324	0	40	JEAB	
NC(=O)c1cnc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)s1	9052958	WFOVBYZVNQCWEP-UHFFFAOYSA-N	462.475	2.300	0	40	JEAB	
CCN(C(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccco1)[C@@H]1CCS(=O)(=O)C1	9054347	VMNWAHWDIUPMHE-DOTOQJQBSA-N	475.596	2.498	0	40	JEAB	
COc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)N1CCOCC1	9063852	LAGHOSJRSXEPDT-UHFFFAOYSA-N	473.595	2.295	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2nnc(-c3ccccc3C)n2)c(=O)[nH]c1=O	9376293	LXBYOGVLCZMIAF-UHFFFAOYSA-N	488.552	2.114	0	40	JEAB	
COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)n1N	9443134	MNZRZHCENSDVSS-UHFFFAOYSA-N	497.002	2.302	0	40	JEAB	
O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1	9512715	KIMORUURSAPGII-HXUWFJFHSA-N	489.569	2.267	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2N2CCOCC2)CC1	9712030	GBYANNXTKVJADW-UHFFFAOYSA-N	476.599	2.187	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccncc2)c1	9715318	LKDVNSQQACBFMB-HXUWFJFHSA-N	458.584	2.064	0	40	JEAB	
COc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)cc1OC	9851794	QZLBOMHMJLQBEP-UHFFFAOYSA-N	473.537	2.178	0	40	JEAB	
COc1cccc(OC)c1C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1	12310247	BMGDIQCEVQIOTO-UHFFFAOYSA-N	459.510	2.499	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccc4c(c3)OCO4)n2)o1	12480373	LSGZUGDALBQXIB-UHFFFAOYSA-N	466.498	2.058	0	40	JEAB	
Cn1c(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)nc2ccccc21	12580574	LCQDFUHFSAKYQQ-UHFFFAOYSA-N	483.594	2.124	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC	12894100	IRKPLGQHGBYIDY-RSPLEMODSA-N	464.474	2.353	0	40	JEAB	biogenic
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1cc(F)ccc1F)n2C	13039699	YFBJWTRNQZHPDO-UHFFFAOYSA-N	480.493	2.216	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1ccco1	18251404	ZGOOCHQHAKMQLX-UXHICEINSA-N	495.488	2.315	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	20674827	MJOKSEIGXORQOF-FGZHOGPDSA-N	484.528	2.458	0	40	JEAB	
COc1cn(CC(=O)Nc2ccccc2C(F)(F)F)c(CN2CCN(C(C)=O)CC2)cc1=O	22698537	SEAMUCFUKOTJOF-UHFFFAOYSA-N	466.460	2.179	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)CC2)cc1	22921681	VYGIQZPYWJCQCR-QHCPKHFHSA-N	471.623	2.029	0	40	JEAB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc12	23957182	MCGHZQRVXSSSOT-QGZVFWFLSA-N	462.572	2.479	0	40	JEAB	
C[C@@H]1CN(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C[C@@H](C)O1	26165143	HTKHPKKGPBUEDO-HUUCEWRRSA-N	467.360	2.480	0	40	JEAB	
COc1cccc(NC(=O)[C@H](OC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccccc2)c1	32669937	IRVWDKAUDKWVJD-PGRDOPGGSA-N	499.545	2.084	0	40	JEAB	
COc1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCc2ccccc21	32718818	YVZMCURRAZEIRG-GOSISDBHSA-N	478.592	2.096	0	40	JEAB	
COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)c1	40158378	JQSPSSUEUOIDQZ-UHFFFAOYSA-N	474.023	2.231	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	67689565	TUZYZGGMIKPMGN-XMMPIXPASA-N	496.564	2.316	0	40	JEAB	
CCOc1ccc(N2C(=O)C[C@@H](N(O)[C@@H]3CC(=O)N(c4ccc(OCC)cc4)C3=O)C2=O)cc1	101032587	HBVUCCALHQESNX-WOJBJXKFSA-N	467.478	2.139	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1	107923528	LPMLJQKHHNSLHS-UHFFFAOYSA-N	491.547	2.161	0	40	JEAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	223897421	XORRKWZNUPUDPM-AWEZNQCLSA-N	452.529	2.364	0	40	JEAB	
COc1ccc(OC)c(N(CCCC(=O)NCCOc2ccccc2OC)S(C)(=O)=O)c1	224718760	SLSAJYCENJPNPM-UHFFFAOYSA-N	466.556	2.454	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C1=O	247917699	ZRQRINDWSNDLFI-TXNPELCJSA-N	478.936	2.431	0	40	JEAB	
Cc1cc(C)n(CCOc2ccc(CN[C@@H]3C[C@@H](O)CN(C(=O)OC(C)(C)C)C[C@H]3O)cc2)n1	257277075	NWIGAQCDFDZYQW-YMPZKCBVSA-N	474.602	2.400	0	40	JEAB	
CNc1cc(N2CCC[C@](O)(CNC(=O)c3ccc(OCCN4CCCCC4)cc3)C2)ncn1	257338889	YZHQSNTVVKGFIN-VWLOTQADSA-N	468.602	2.144	0	40	JEAB	
O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	2229859	YGSTTZBJTMHIQK-SAQZZPNQSA-N	471.872	2.265	0	40	JEAB	
COCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1	8816485	PIJFGAAQDSLCKM-INIZCTEOSA-N	461.540	2.002	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C	9282936	VMOPXEAPQRVSMW-AWEZNQCLSA-N	467.569	2.158	0	40	JEAB	
O=C(c1ccccc1)c1ccc(OCC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1	9493766	UCCBJXMDEQTFLF-UNMCSNQZSA-N	457.548	2.491	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CNC(=O)C13CC4CC(CC(C4)C1)C3)n2CCC	9520177	YYWWTDFLSLMBLQ-UHFFFAOYSA-N	499.612	2.472	0	40	JEAB	
COc1ccc(CNC(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC	9580511	DQNCYZFMOILENW-UHFFFAOYSA-N	461.584	2.025	0	40	JEAB	
COc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1OC	9849321	JLEMASDRBDEFKI-UHFFFAOYSA-N	477.500	2.258	0	40	JEAB	
CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C(=O)OC)C2	12361170	MJWBSCASIIDWIN-UHFFFAOYSA-N	465.553	2.035	0	40	JEAB	
CNC(=O)c1ccccc1NCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	12522831	KKHUFKBKVORCNK-UHFFFAOYSA-N	466.563	2.144	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccccc5OC)C(=O)[C@H]24)O3)cc1OC	12896178	KQPMGRQWGVRVLH-VBZBYZBJSA-N	464.518	2.358	0	40	JEAB	
CCCn1c(NCC(=O)Nc2ccccc2F)cc(=O)n(CC(=O)Nc2ccccc2F)c1=O	13016701	PUDLQFMQYDFLBQ-UHFFFAOYSA-N	471.464	2.388	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cccc(OC)c3)CC2)cc1	13062843	GTQCAEPNCUTTIM-QGZVFWFLSA-N	475.567	2.205	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)c(N(C)S(C)(=O)=O)cc1OC	13582690	KLVVROMZVWTODQ-UHFFFAOYSA-N	451.520	2.201	0	40	JEAB	
CCn1cc(C(=O)NCCC(=O)NCc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3	13625369	FQDIXOYHDFGBCV-UHFFFAOYSA-N	489.488	2.236	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2cc3ccccc3nc2C2=NC(=O)[C@](C)(C(C)C)N2)CC1	13690550	CDDCNNCCLJJNKK-DEOSSOPVSA-N	451.527	2.440	0	40	JEAB	
COc1cc2c(cc1OC)[C@@H](c1c(O)nc3n(c1=O)CCS3)c1c(nc3n(c1=O)CCS3)O2	13778951	YORRMRCHEJOUJQ-ZDUSSCGKSA-N	486.531	2.020	0	40	JEAB	
CCCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc2c1=O	15226040	YHMWYUQMRMEYKZ-UHFFFAOYSA-N	491.573	2.272	0	40	JEAB	
CCCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc(F)cc2)c1=O	17286112	CSZCJSVGYXUJBQ-UHFFFAOYSA-N	468.529	2.315	0	40	JEAB	
O=C(CN1CCN(CC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)CC1)N1CCOCC1	22920056	LJWIZEAFRARHNE-UHFFFAOYSA-N	497.665	2.032	0	40	JEAB	
CC(C)OC(=O)C[C@H](NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1Cl	26025684	SHUVHHBAUISQQB-KRWDZBQOSA-N	458.902	2.098	0	40	JEAB	
C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)N2CCOCC2)n1C	32579286	NLRHVWBMPHJGCL-LBPRGKRZSA-N	468.377	2.020	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3cc4c(cc3Cl)OCCO4)nc2)CC1	36021437	MMXVKLSAVOVCAA-UHFFFAOYSA-N	499.014	2.173	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccco1)C[C@@H]1CCCO1)OCO3	57643410	NFNHLSMKYQIHGK-KRWDZBQOSA-N	464.482	2.066	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCN(C4CC4)CC3)cc2)cc1	62620870	BBBHHJGXQXYXMS-UHFFFAOYSA-N	485.610	2.189	0	40	JEAB	
C[C@H](CNC(=O)COC(=O)c1cccc(CN2C(=O)CNC2=O)c1)c1nc2ccccc2s1	63987373	CRSNJDIIOHMCPA-CQSZACIVSA-N	466.519	2.425	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222962342	GQOVNECCHNBMET-HNNXBMFYSA-N	453.511	2.284	0	40	JEAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(CN2CCOCC2)c1	224753840	UDGRFCFBJXPRQP-HSZRJFAPSA-N	475.611	2.388	0	40	JEAB	
COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc(C(=O)OC)c1	225027493	NZRYDHJXLFZZQF-UHFFFAOYSA-N	490.519	2.473	0	40	JEAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225505912	PAFKDPBZAYSDRL-KRWDZBQOSA-N	457.552	2.081	0	40	JEAB	
O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1	665206	OIJBHYHZNBEJIZ-UHFFFAOYSA-N	456.337	2.215	0	40	JEAB	
C[C@@H](O)[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O	4091755	QPGNZIUOKRHBRD-HBGVWJBISA-N	471.554	2.052	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CC[C@H](Cc2ccccc2)C[C@@H]1C1(C3)C(=O)N(C)C(=O)N(C)C1=O	4294858	YPGAJWXIAHOGKI-TZIWHRDSSA-N	499.571	2.424	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	4388438	OHCILMZKVZAIAZ-XMSQKQJNSA-N	495.573	2.046	0	40	JEAB	
O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	8770244	CJKHEIYNXBGSEF-UHFFFAOYSA-N	470.906	2.452	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2	9128148	QULIBMNMHWJBER-UHFFFAOYSA-N	474.535	2.372	0	40	JEAB	
Cc1nn(Cc2nc(N)nc(Nc3ccccc3)n2)c(C)c1S(=O)(=O)N(C)Cc1ccco1	9338588	RUVYQIFDQPHJLI-UHFFFAOYSA-N	468.543	2.473	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)ccc1C	9661750	MRCNPUQDRIEFAP-QHCPKHFHSA-N	472.567	2.431	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5cccc(OC)c5)CC4)ncnc32)cc1	9851471	PODKGTPRWSQUTF-UHFFFAOYSA-N	489.536	2.345	0	40	JEAB	
O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1	12409474	DETCTCYHQOMXPH-UHFFFAOYSA-N	471.322	2.442	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1cccc(Cl)c1	12773934	IDJFUIPMROSWFN-ZDUSSCGKSA-N	452.964	2.056	0	40	JEAB	
Cn1nnnc1-c1cccc(NC(=O)CCCCCNC2=NS(=O)(=O)c3ccccc32)c1	12775675	FJHLWXKLEYCWRU-UHFFFAOYSA-N	453.528	2.115	0	40	JEAB	
COc1ccc(C(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3OC)NC(C)=O)CC2)cc1	13085245	LCLOKZQFORMAKF-QFIPXVFZSA-N	453.539	2.172	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1	15336387	MEWPQJQBYJIRBK-LEWJYISDSA-N	460.552	2.133	0	40	JEAB	
CS(=O)(=O)c1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1	15409947	JJGAEPRQTFBSAP-UHFFFAOYSA-N	487.603	2.188	0	40	JEAB	
O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]12	16037754	WIONQHDRMJBMKS-AEFFLSMTSA-N	485.283	2.066	0	40	JEAB	
COc1ccc(CC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCOCC1	16307767	SZIJJHCEXFUWBC-HXUWFJFHSA-N	484.578	2.499	0	40	JEAB	
Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCN3CCOCC3)CC(=O)N21	20412662	WSTFKBNQFHOFGP-JYFHCDHNSA-N	458.562	2.493	0	40	JEAB	biogenic
CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	20485577	JFCQQYIDQJNIMP-UHFFFAOYSA-N	475.552	2.316	0	40	JEAB	
CC(C)n1ncc2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)cnc21	32820830	CPRJIJTUNWHLHC-CQSZACIVSA-N	459.528	2.479	0	40	JEAB	
CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1	36360945	ANVNYZMALCNECK-QHCPKHFHSA-N	463.538	2.252	0	40	JEAB	
COc1ccc(C(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1	55190294	YZPNCXWCBJOPNA-UHFFFAOYSA-N	458.946	2.170	0	40	JEAB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1	89978318	BKUBTSKLIVPQOO-FQEVSTJZSA-N	475.523	2.159	0	40	JEAB	
COc1ccc2[nH]cc(CCNC(=O)C[C@@H]3NC(=O)N(Cc4ccccc4OC)C3=O)c2c1	96221516	WTGFSUQXRDGBJB-FQEVSTJZSA-N	450.495	2.355	0	40	JEAB	biogenic
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCC[C@H](C)C4)nc(=O)c32)cc(OC)c1OC	139081765	AJJOVVXGKYQDKS-GXTWGEPZSA-N	471.514	2.097	0	40	JEAB	
Cc1cc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)ccc1Br	225248995	MLCCFPKQRFEEOS-OAHLLOKOSA-N	469.357	2.480	0	40	JEAB	
O=C(COc1ccc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1)N1CCCC1	257343346	ZSNNQFASBAXTPX-MUUNZHRXSA-N	478.637	2.447	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc2c(c1)OCCO2	408605601	NCMLPUKFIUCXLP-UHFFFAOYSA-N	468.915	2.150	0	40	JEAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(Cl)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8834007	KCBQIKCDXRJHOS-OUUBHVDSSA-N	493.292	2.455	0	40	JEAB	biogenic
CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1cnn(Cc2ccccc2)c1	8994001	REVVCJCXWZLHOD-UHFFFAOYSA-N	485.585	2.035	0	40	JEAB	
C[C@@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F	9551292	NBESCLMFCUTESG-SNVBAGLBSA-N	455.414	2.103	0	40	JEAB	
O=C(CSc1nnc(-c2cccnc2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9874175	GWHAAUSPRGOGBH-UHFFFAOYSA-N	485.591	2.246	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1	10416987	PFKFXPWUKGOSBH-KUHUBIRLSA-N	460.508	2.025	0	40	JEAB	
COC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)sc2c1CCC2	11315779	RPFJXJZCAKVZGC-QHCPKHFHSA-N	485.518	2.200	0	40	JEAB	
O=C(NCCc1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2)c1ccc(F)cc1	11909103	MRYDTTYKCHFRPL-UHFFFAOYSA-N	451.502	2.219	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCCN2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1ccc(C)o1	12737226	YWFWYTMWZAHXLK-OAQYLSRUSA-N	495.488	2.379	0	40	JEAB	
COc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC	13593074	VBIGVQXCPYVYKS-UHFFFAOYSA-N	475.567	2.250	0	40	JEAB	
CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NC1CCCC1	13625300	UCTRXSYADAVOOK-XLIONFOSSA-N	467.657	2.384	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(OC)cc1OC	19817921	SBNHFYRYGYYCRN-GOTSBHOMSA-N	496.564	2.241	0	40	JEAB	
Cc1cc(C)n(-c2ccc(NCCNS(=O)(=O)c3ccc(I)cc3)nn2)n1	19924124	CANRGRQDAOERKB-UHFFFAOYSA-N	498.350	2.274	0	40	JEAB	
CCN(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(C)c1	19929620	LTQGDOICHUQYRI-UHFFFAOYSA-N	450.557	2.390	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1OC	22665807	LMMGBIXTIOEEGH-UHFFFAOYSA-N	456.524	2.036	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	27975161	IYERLLGAWAHBEM-QGZVFWFLSA-N	475.542	2.338	0	40	JEAB	
CCCn1c(COC(=O)[C@@H](C)NC(=O)C(C)(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21	29682388	HHJNSVLYIOZZFH-CQSZACIVSA-N	452.577	2.291	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1	32721116	FZRGFPWNDUAVOG-UHFFFAOYSA-N	470.517	2.499	0	40	JEAB	
CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	33652299	CJEBKPPMSLAQAN-RCCKNPSSSA-N	471.535	2.130	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cnc4c(cnn4C(C)C)c3)CC2)cc1	40139186	MBSNWAUMDKBXNS-UHFFFAOYSA-N	456.572	2.266	0	40	JEAB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	118917945	NAIGEJFMLKYORU-ILOFYLEBSA-N	462.539	2.182	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1	224287296	OMHULIVVMHTEJR-HNNXBMFYSA-N	499.611	2.184	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(CN2CCOCC2)cc1	224562591	OXFRHHYGVCWCHX-UHFFFAOYSA-N	473.595	2.242	0	40	JEAB	
COC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)ccc1C	224921435	HXDAUBFCCIMCFB-UHFFFAOYSA-N	456.542	2.278	0	40	JEAB	
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3CC(=O)NC3=O)C2)n1	257210259	BTVKIXIFPZAGNJ-HNNXBMFYSA-N	456.934	2.121	0	40	JEAB	
CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCCN3CCOCC3)c2)C1	257266043	MBILFGMHBRROLR-SANMLTNESA-N	466.582	2.055	0	40	JEAB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)c1	408664505	ZSKLQNMGCLOWQP-OAHLLOKOSA-N	489.912	2.341	0	40	JEAB	
Cc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cccc(F)c4F)C3)CC2)c1	585287627	PRJNETBFSXWXGT-DHLKQENFSA-N	462.537	2.481	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	2229864	YGSTTZBJTMHIQK-XITLKHQFSA-N	471.872	2.265	0	40	JEAB	
CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NCCOC	6193309	YKUXJDLOJVNACZ-UHFFFAOYSA-N	450.605	2.210	0	40	JEAB	
CCCCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1c(N)n(CCC)c(=O)[nH]c1=O	9635160	UXQRZOLXZCAAOH-UHFFFAOYSA-N	469.542	2.319	0	40	JEAB	
CN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F)[C@@H]1CCS(=O)(=O)C1	9662755	DGJYYDYGBFROLH-OAHLLOKOSA-N	461.544	2.206	0	40	JEAB	
COc1ccc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1S(=O)(=O)N1CCOCC1	9665707	FDOAPSZQWYMCOQ-UHFFFAOYSA-N	473.503	2.488	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1S(=O)(=O)N1CCCC1	9884332	QCWUGSKZTSOUAY-UHFFFAOYSA-N	463.581	2.139	0	40	JEAB	
Cn1c(=O)c2c(nc(Br)n2CC(=O)Nc2ccc(Cl)c(Cl)c2)n(C)c1=O	9886123	AJQCWRCNPIAQOC-UHFFFAOYSA-N	461.103	2.142	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1Br	10543705	PDFXCEFGLOHQAF-UHFFFAOYSA-N	475.386	2.459	0	40	JEAB	
COC(=O)Cn1c(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nc2ccccc2c1=O	10831026	ZZZLCPWVMVBTSQ-UHFFFAOYSA-N	469.519	2.091	0	40	JEAB	
C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	11363776	VRENIHQFBMTVJP-HOCLYGCPSA-N	488.591	2.342	0	40	JEAB	
COc1ccc(F)cc1COC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C	12046333	LWGPXEBAISZTHI-UHFFFAOYSA-N	491.541	2.418	0	40	JEAB	
CN(C)C1(CNC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)CCCCC1	12602902	ZLNFBCNNFMCCHN-UHFFFAOYSA-N	478.615	2.150	0	40	JEAB	
Cc1cc(=O)n2nc(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)sc2n1	12805763	NNDPXHADJBMLKC-UHFFFAOYSA-N	455.565	2.119	0	40	JEAB	
CS(=O)(=O)N1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)CC1	12811382	SHNITGBSKBFXJP-GOSISDBHSA-N	456.524	2.281	0	40	JEAB	
CCOc1ccc(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OCC	12877450	OYFBOMDRELNMIC-UHFFFAOYSA-N	482.624	2.468	0	40	JEAB	
CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cs1	12973139	MLJFYEKMTXJGTG-AQKVLALTSA-N	474.608	2.172	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=S)NCCCN2CCOCC2)c1	13041184	DGCQBIFYLCMUOA-UHFFFAOYSA-N	483.704	2.326	0	40	JEAB	
C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	13163983	QJPUQWOZZHQYIV-KMPOOHAWSA-N	488.635	2.281	0	40	JEAB	
CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21	13592621	RNHJVRVXAZIMFA-UHFFFAOYSA-N	468.579	2.286	0	40	JEAB	
CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3Br)o2)C1=O	14200747	NEJOBNOITSBFOW-MRXNPFEDSA-N	454.306	2.343	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCCC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)n(C)c1=O	14581833	HVFWEBMSIOUZEV-UHFFFAOYSA-N	489.558	2.136	0	40	JEAB	
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccccc3)CN21)NCc1cccs1	15708026	CQSORYMNWWSGKT-SCTDSRPQSA-N	457.625	2.072	0	40	JEAB	biogenic,in-vitro
Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)NCCN1CCOCC1	19858621	AFHALPUJUWXLDT-UHFFFAOYSA-N	466.567	2.172	0	40	JEAB	
Cc1cccc(C)c1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O	20460964	PBIGOVGWIDZPKX-UHFFFAOYSA-N	489.579	2.299	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1cnn(C)c1C	22568525	IGQJKIPELXTMAV-XSZFBFBBSA-N	460.918	2.243	0	40	JEAB	
CN1CCN([C@H](CNS(=O)(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)CC1	22798256	NKHIDBDXDRXYCY-GOSISDBHSA-N	482.400	2.445	0	40	JEAB	
CCOc1ccc(-c2nnc(SCC(=O)N3CCN(CC(=O)NC(C)(C)C)CC3)o2)cc1	24832677	SUHRWZJFVNICGS-UHFFFAOYSA-N	461.588	2.286	0	40	JEAB	
COc1cc(OC)c(C2=CCN(C(=O)CCn3[nH]c(=O)c4ccccc4c3=O)CC2)c(OC)c1	26002516	IGKVDCUPBCGRHP-UHFFFAOYSA-N	465.506	2.422	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3C)cc2)cc1C(=O)N1CCOCC1	30871245	XNDKFOGUHIZSLJ-UHFFFAOYSA-N	470.551	2.140	0	40	JEAB	
Cc1cc(CN2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)CC2)on1	32842521	MOKFBSGCAJWMDH-IBGZPJMESA-N	454.980	2.284	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3noc(C)n3)CC2)cc1	32879014	OQCYMEVWOSKSAF-UHFFFAOYSA-N	472.523	2.112	0	40	JEAB	
CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	34795576	PKNYRMUPDPZPDJ-HNNXBMFYSA-N	476.584	2.266	0	40	JEAB	
COCCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1C	35307316	YZQDIZPZOCBUAI-UHFFFAOYSA-N	491.610	2.102	0	40	JEAB	
CN1[C@@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2CC(C)(C)C	35442442	VGGDCNPVLHZVQX-ZDXQCDESSA-N	455.647	2.035	0	40	JEAB	biogenic,in-vitro
COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1	36383771	WZFOBOZJIJKTAG-UHFFFAOYSA-N	474.402	2.464	0	40	JEAB	
Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	36615028	CWVKSYUXPSAFMX-UHFFFAOYSA-N	468.935	2.244	0	40	JEAB	
COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(Cl)c3)c2=O)cc1OC	40478055	GUMDWNPAWDUYCD-UHFFFAOYSA-N	454.874	2.346	0	40	JEAB	
C[C@@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc5c(c4)OCO5)[C@@H]4C=C[C@@]3(O4)[C@@H]12	100785332	LSRIMIMKYMVJJN-CCHBUPFBSA-N	462.458	2.448	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C(=O)N3CCOCC3)C(C)C)CC2)cc1	101449906	GBWWEQFCPNQOLM-RZUBCFFCSA-N	479.643	2.079	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)C1=O	103351949	WRGPPFOMGYEMAG-UUOWRZLLSA-N	450.495	2.093	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)ccc1Br	138734562	SLTCYFZRQGAHCR-HNNXBMFYSA-N	474.311	2.433	0	40	JEAB	
O=C(NCCSc1ncn[nH]1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	222543035	DIIXNWGVUHQOLJ-NSHDSACASA-N	464.400	2.421	0	40	JEAB	
CCc1ccccc1N(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(C)(=O)=O	408618022	IUQWESUUVWNMPP-UHFFFAOYSA-N	450.513	2.458	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)N3CCc4ccccc43)n2Cc2ccccc2)n(C)c1=O	930475	HAHZAUGERIIWHW-UHFFFAOYSA-N	461.547	2.163	0	40	JEAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCN(C)C2	3006897	JBCKSGZEVPFNKE-UHFFFAOYSA-N	451.570	2.415	0	40	JEAB	
O=C1CN(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1	3295553	XMDHNYOFMLGZTE-SFHVURJKSA-N	477.926	2.022	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnnn2-c2ccccc2)c1	9402775	ZTHHOEQELNBUNM-UHFFFAOYSA-N	452.949	2.297	0	40	JEAB	
C[C@H](NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)C(=O)NCc1ccncc1	9423276	GDEAMHVLOKIWEI-SFHVURJKSA-N	462.554	2.054	0	40	JEAB	
Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@H]4CCS(=O)(=O)C4)nnc23)c(C)c1	9583104	QCQUIVKCIGXNKW-INIZCTEOSA-N	497.602	2.046	0	40	JEAB	
COC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)NC2CC2)c(C(=O)OC)c1C	9670127	KSMWOFVLIJUAMV-UHFFFAOYSA-N	452.510	2.323	0	40	JEAB	
CCCN(CC(=O)Nc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1	9671236	OUARZGZGWNNHNA-UHFFFAOYSA-N	474.583	2.451	0	40	JEAB	
COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1	9982427	CGHSZBROXDWWRW-YFPIXMDGSA-N	451.523	2.105	0	40	JEAB	
CN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3	10065954	IIHKRHBKKYLIIJ-UHFFFAOYSA-N	452.492	2.216	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)c2ccccc2S1(=O)=O	10188081	OWIASNNEMSRJRX-GFCCVEGCSA-N	492.560	2.116	0	40	JEAB	
CCOc1cc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)ccc1OCC(=O)N1CCOCC1	10224549	JLFQKXKMFPSAIV-SFHVURJKSA-N	479.537	2.395	0	40	JEAB	
CCOC(=O)Cc1csc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)n1	11168213	CNIRSAVGBIBWEV-UHFFFAOYSA-N	479.580	2.491	0	40	JEAB	
Cn1cc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666187	YTZKSLIZYKXRSS-UHFFFAOYSA-N	455.518	2.203	0	40	JEAB	
Cc1cccc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)[C@@H](C)CS4(=O)=O)cc3)CC2)c1C	11904059	USSBHVGZACSIKB-KRWDZBQOSA-N	477.608	2.127	0	40	JEAB	
O=S(=O)(c1ccc(NC2=NN=C(c3ccc4c(c3)OCO4)CS2)cc1)N1CCOCC1	12515716	AOOCTHWEEYNPEM-UHFFFAOYSA-N	460.537	2.355	0	40	JEAB	
Cc1noc(C(C)C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12912366	QUFKWOKKBRYOJQ-HNNXBMFYSA-N	465.528	2.311	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1ccccc1F)n2C	13057986	XDPLHCRDCMISDV-UHFFFAOYSA-N	462.503	2.077	0	40	JEAB	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N[C@@H]1CCCc2ccccc21	13117356	ZJXJHJFHPWQVEN-HXUWFJFHSA-N	457.552	2.143	0	40	JEAB	
COc1cc(OC)cc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1	13364422	OEIRXCPCTSKOCN-UHFFFAOYSA-N	452.511	2.497	0	40	JEAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1	13847199	NLNBBVZYSTUZTR-UHFFFAOYSA-N	496.427	2.483	0	40	JEAB	
Cc1ccc(N2C[C@H](C(=O)NCCS(=O)(=O)N3CCc4ccccc4C3)CC2=O)cc1C	17052702	SOZKYYMVWICRIF-OAQYLSRUSA-N	455.580	2.161	0	40	JEAB	
Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O	19856085	DKNQHSWMONTGEJ-UHFFFAOYSA-N	451.570	2.184	0	40	JEAB	
COc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC	20106513	SBJIQSDYFLDSKI-AWEZNQCLSA-N	450.513	2.118	0	40	JEAB	
COC(=O)c1ccc(CS(=O)(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)cc1	20484777	NTZRNDWQZDONAH-UHFFFAOYSA-N	456.542	2.110	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)ccc21	20493728	MSHBGIJHVFRKMO-LJQANCHMSA-N	470.595	2.490	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nnn(O[C@@H](C)C(=O)N[C@@H](C)CCc3ccccc3)c2c1	21192745	NVQOIGJIBXBCHH-ROUUACIJSA-N	473.599	2.416	0	40	JEAB	
CC(C)NS(=O)(=O)c1cccc(CNC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)c1	23111794	VWEQJFXUBSPOTJ-UHFFFAOYSA-N	479.624	2.063	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl	23148880	LLXRICHXZDPVKF-CYBMUJFWSA-N	499.998	2.128	0	40	JEAB	
O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23731238	MNKGDEMGIIUTJV-UHFFFAOYSA-N	471.970	2.494	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccsc1C(=O)OC	35374185	YSGCKDLSCMBGIJ-UHFFFAOYSA-N	499.524	2.362	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2Cl)CC(=O)N3)C1	35580994	DINUTGSIXIQMQI-STQMWFEESA-N	473.917	2.267	0	40	JEAB	
CS(=O)(=O)N1CCN(CCNC(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CC1	48265071	JBJRYVHKHYOCRC-UHFFFAOYSA-N	473.624	2.162	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(N)=O)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1	57121193	LDDONVOZWGKZGG-RBMQBQHJSA-N	472.929	2.305	0	40	JEAB	
CC(=O)Nc1ccc2c(COC(=O)CCNS(=O)(=O)c3ccc(F)cc3)cc(=O)oc2c1	57717925	CHIBDVBWISYFCS-UHFFFAOYSA-N	462.455	2.302	0	40	JEAB	
CC(C)(C)c1noc(-c2cccnc2-n2cnc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)n1	71768625	KINFYUPCVHOIGG-UHFFFAOYSA-N	495.565	2.235	0	40	JEAB	
CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1	72260199	XECBFTNXCDYURH-UHFFFAOYSA-N	460.538	2.074	0	40	JEAB	
O=C(c1nnsc1NC(=O)N1CCCC[C@@H]1c1cccnc1)N1CCN(c2ncccn2)CC1	101377060	OEOSONDYUXAITN-QGZVFWFLSA-N	479.570	2.445	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2	222739495	RCVKVBWPZIAUFU-KRWDZBQOSA-N	490.578	2.297	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222794492	IRVGVJVNDQFTJM-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223438465	ZPUITDVNPZBTHG-IBGZPJMESA-N	477.583	2.023	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224529908	HAEKDMHUBGPRAQ-QFIPXVFZSA-N	491.610	2.413	0	40	JEAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(=O)OC)cc3)c2=O)=N1	409046561	KQFPOQWJPMNRPK-QFXXMJIKSA-N	492.553	2.350	0	40	JEAB	
COc1cccc2[nH]c(C(=O)N3CCC(COC(C)=O)(CC(=O)N4CCOCC4)CC3)cc12	585294312	XFXXUQCJPMPGSW-UHFFFAOYSA-N	457.527	2.211	0	40	JEAB	
O=C1NCCNC(=O)C2(CC=CCOc3ccccc31)CCN(C(=O)c1cscn1)CC2	1615525872	DTDWMWTYZPGZLU-UHFFFAOYSA-N	454.552	2.250	0	40	JEAB	
Cc1nc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)sc1C	6300175	WMAQIBUGTZPDKN-UHFFFAOYSA-N	488.570	2.425	0	40	JEAB	
Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccco4)C(=O)N23)n[nH]1	8556279	BHHDPFFYJYBSMD-KRWDZBQOSA-N	491.533	2.348	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1	8782338	GCVJLKCZVMSPGT-HNNXBMFYSA-N	467.507	2.278	0	40	JEAB	
CCN1C(=O)C(=C(C)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C(=O)N(CC)C1=S	9127006	SAUNSGXIXGUWRZ-UHFFFAOYSA-N	450.586	2.153	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Nc1ccccc1F	9306385	AQAXJKVUTBVCQM-UHFFFAOYSA-N	491.570	2.376	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1	9368851	HRXKDQUYNMIQDL-UHFFFAOYSA-N	482.452	2.156	0	40	JEAB	
COc1cccc(-c2nc(SCC(=O)N(C)c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)c1	9517561	PLAQXZCPCNTTHV-UHFFFAOYSA-N	477.546	2.458	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)cc1	9600148	IBGQRVVSKZWSLJ-UHFFFAOYSA-N	469.614	2.192	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1	9631037	AXJOSRUXYRBZNW-UHFFFAOYSA-N	495.513	2.045	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)nnn3CC)NC(=O)N[C@H]1c1ccc(OC)cc1	10857102	WXHZJUXDECVEOY-NRFANRHFSA-N	479.493	2.488	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CC(=O)N3CCN(Cc4ccccc4)CC3)c(=S)[nH]c2c1	12415792	YCGVVVZPGBGXRC-UHFFFAOYSA-N	452.536	2.190	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)cc1	12506867	KAJPJMVMTCHWMC-UHFFFAOYSA-N	455.540	2.020	0	40	JEAB	
Nc1c(N(C[C@H]2CCCO2)C(=O)COc2ccc3c(c2)CCC3)c(=O)[nH]c(=O)n1Cc1ccccc1	13016422	OIWQRYCJKCILPC-JOCHJYFZSA-N	490.560	2.247	0	40	JEAB	
CCC1(CC)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)C1=O	13040643	CKDIGKFTSXZGHE-PTNGSMBKSA-N	462.503	2.089	0	40	JEAB	
COC(=O)c1ccc2c(=O)[nH]c(COC(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc2c1	13112357	RQIUFCNIKDTVAY-UHFFFAOYSA-N	467.522	2.476	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)CC1	13145954	NBKDIRZKRUGYJQ-LPHOPBHVSA-N	480.583	2.112	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)CCNC2=NS(=O)(=O)c3ccccc32)N2CCCCC2)cc1	14158469	RVFFKAUAKPSCRN-OAQYLSRUSA-N	470.595	2.467	0	40	JEAB	
O=C(COc1cccc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc12)NC[C@@H]1CCCO1	15390688	GPYUKJZMJGVDSH-IBGZPJMESA-N	464.522	2.464	0	40	JEAB	
COc1cc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2N)cc(OC)c1OC	16756154	ASJXXPAPRQFJNB-UHFFFAOYSA-N	458.544	2.482	0	40	JEAB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CN(C)S(=O)(=O)c3cccs3)cc2)C1	21339041	MAVNDOYGXJUSOJ-OAHLLOKOSA-N	471.626	2.428	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nn(C)cc32)cc1Cl	21730745	GTQQWWSFTGMJAD-UHFFFAOYSA-N	471.876	2.385	0	40	JEAB	
CCNC(=O)[C@H](C)NC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OCC)cc1	24833917	ADVWPCDYNFAGFK-AWEZNQCLSA-N	479.555	2.158	0	40	JEAB	
O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@H](O)COC[C@H]2CCCO2)CC1	25479949	KRZCQLJABXOTHL-LSDHHAIUSA-N	486.940	2.222	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H](c3cccs3)N3CCOCC3)C(=O)[C@@H]2C)cc1	29844654	VMLOGRIDSYKUBN-HKUYNNGSSA-N	456.568	2.403	0	40	JEAB	
Cc1c(Cl)cccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	34874262	JBBREYQQZZYCLT-UHFFFAOYSA-N	465.959	2.365	0	40	JEAB	
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)ccc1C	35325155	UUMQKXMUYLWTIQ-UHFFFAOYSA-N	484.622	2.247	0	40	JEAB	
CCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1	36387058	WGPOKKUKETWTQF-NRFANRHFSA-N	473.595	2.422	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2cccc([C@]3(C)NC(=O)NC3=O)c2)cc1	40117784	MOPQICQJVVCBDA-CVDCTZTESA-N	472.567	2.381	0	40	JEAB	
COc1ccc(CC(=O)Nc2nc3ccccc3nc2Cl)cc1S(=O)(=O)N1CCOCC1	40155126	WCBXXNMNLOMGEM-UHFFFAOYSA-N	476.942	2.494	0	40	JEAB	
Cc1ccc(Cn2c(N3CCN(Cc4ccccc4F)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	56952662	QSXKZEUMOZOVPN-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
Cc1ccc(C)c(Cn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	56952676	CCZZUUMMMJFLGJ-UHFFFAOYSA-N	458.566	2.411	0	40	JEAB	
COCCCN1C(=O)c2ccc(C(=O)Nc3n[nH]c(-c4ccc(OC)cc4OC)n3)cc2C1=O	58299097	FEZCRRFWJAIMEM-UHFFFAOYSA-N	465.466	2.374	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N4CCCc5ccccc54)c(=O)c3s2)C1	67226285	AOOAPVLGKNGJGC-KRWDZBQOSA-N	480.594	2.185	0	40	JEAB	
CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCc3cn4ccccc4n3)s2)CC1	70634935	CMLYAHBGNJTRKC-UHFFFAOYSA-N	452.587	2.088	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)c(F)c1	89292071	YXUMJECPHWJZHW-OAQYLSRUSA-N	479.618	2.499	0	40	JEAB	
C[C@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc5c(c4)OCO5)[C@@H]4C=C[C@@]3(O4)[C@@H]12	100785330	LSRIMIMKYMVJJN-BHIBUZGUSA-N	462.458	2.448	0	40	JEAB	
CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccccc21	102620992	KLZZPHNBWZDPFH-ZCXUNETKSA-N	454.895	2.300	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224688966	DKUDEYIGUBOMSY-GOSISDBHSA-N	489.594	2.433	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCc1ccc(OC)c(OC)c1	225862445	VHKFQCYZTIKJCW-UHFFFAOYSA-N	450.557	2.254	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cc1OC	408600612	BFCAYLXKEPKCAA-OAHLLOKOSA-N	450.513	2.131	0	40	JEAB	
NC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1	409001767	KEAXSJBLVWZGDF-MRXNPFEDSA-N	463.284	2.345	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCn1cnc2ccccc2c1=O	524729221	KKCZPJASFAEGKG-DEOSSOPVSA-N	479.496	2.328	0	40	JEAB	biogenic
C[C@@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccc(Br)cc2)C1	717798	KVKIYZZTRGDIKH-CYBMUJFWSA-N	474.359	2.315	0	40	JEAB	
CCCCN(C(=O)c1sc2nc(CSC)[nH]c(=O)c2c1C)c1c(N)n(CCC)c(=O)[nH]c1=O	3419832	WYYVEMMEUKYQCF-UHFFFAOYSA-N	492.627	2.445	0	40	JEAB	
COC[C@@H](C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1	4356520	MKYUQMHSEIPNGO-GFCCVEGCSA-N	461.462	2.486	0	40	JEAB	
CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc(F)cc1	8693828	YDLIAPZKDBJQDK-HXUWFJFHSA-N	495.598	2.337	0	40	JEAB	
CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)NCc1ccc(F)cc1	8918077	MXBQBOYTJSLBMX-ZEQRLZLVSA-N	482.600	2.391	0	40	JEAB	biogenic
Cc1cccc(-n2c(SCC(=O)N3CCN(c4ccccn4)CC3)nnc2N2CCOCC2)c1	9866544	MPVCYGVGWSVOPH-UHFFFAOYSA-N	479.610	2.248	0	40	JEAB	
CN(C)CCNC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1	10111604	YQELQAANSRPDCH-UHFFFAOYSA-N	487.363	2.164	0	40	JEAB	
CN(CCS(=O)(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C)S(=O)(=O)c1ccc(F)cc1	10517842	POIGEWWRIIWBEX-IBGZPJMESA-N	484.550	2.028	0	40	JEAB	
COC(=O)c1cc(NC(=O)COC(=O)c2cc(Cl)c(N)cc2OC)cc(C(=O)OC)c1	11457439	LFWCRUOEFAESPH-UHFFFAOYSA-N	450.831	2.300	0	40	JEAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1	11907642	XGZNECDJONTENQ-UHFFFAOYSA-N	483.587	2.275	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c(C)c1	12445123	KVOUSIFQPOOOBU-QTDDQOEGSA-N	466.559	2.399	0	40	JEAB	
CCN(C(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1)[C@@H]1CCS(=O)(=O)C1	12531972	XGLWEPGWSCXCPW-CYBMUJFWSA-N	459.391	2.362	0	40	JEAB	
CC(=O)c1ccc(OCCCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1	14068367	AOYIMACOFZDGCS-UHFFFAOYSA-N	454.552	2.462	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C2=O	15613955	WZNZHVCMKGMMQM-FIKIJFGZSA-N	454.449	2.295	0	40	JEAB	
CN1C(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)=CC(c2ccc(F)cc2)=NS1(=O)=O	20219964	UHHIJFGQOGABED-UHFFFAOYSA-N	462.528	2.367	0	40	JEAB	
COc1ccccc1CNC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1	22250303	SXLWGKFSWQIPNZ-UHFFFAOYSA-N	454.932	2.065	0	40	JEAB	
COc1ccc(-c2ccc(N3CCC(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)CC3)nn2)cc1	23143122	CUOOIBWXWHGFFJ-UHFFFAOYSA-N	495.605	2.375	0	40	JEAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC1)C2=O	23717433	DHYNXDMDLVIUNA-MZNJEOGPSA-N	484.988	2.466	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@H](c2nnc3ccccn23)C1	24970471	CHMSEPVYZYETCD-SFHVURJKSA-N	469.567	2.078	0	40	JEAB	
COc1cc(=O)[nH]c(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)n1	24992519	PMTXEQPOCIOTIH-NRFANRHFSA-N	456.524	2.443	0	40	JEAB	
COc1ccc(-n2ncc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2C(F)(F)F)nn1	32754656	WZOVJMVWBBKKMZ-UHFFFAOYSA-N	456.425	2.383	0	40	JEAB	
COC(=O)CC[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1)C(=O)OC	36593038	QGXOAMIANUEBNC-QAPCUYQASA-N	479.331	2.324	0	40	JEAB	
Cc1ccc(/C=C/S(=O)(=O)N2CCN(c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)CC2)cc1	56937715	JPDKEFGCEPJTSV-OMKLEDIQSA-N	478.640	2.291	0	40	JEAB	
CCC(C)(C)NC(=O)[C@H]1N(CC(C)C)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]21O3	100435294	QGHNBYUNDJJKEH-HUIKVJECSA-N	459.612	2.476	0	40	JEAB	
CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCN(CCO)C[C@H]43)C2=O)cc1	103405546	WKASDSXNYOGNGL-JYFHCDHNSA-N	462.550	2.311	0	40	JEAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=CC=NN1[C@@H]2C(=O)c1ccc(OC)c(OC)c1	103512191	DFOCVBLERFIDIK-GFRNBQLOSA-N	489.484	2.087	0	40	JEAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224616338	WEZYULAKQWYWHP-FQEVSTJZSA-N	489.594	2.167	0	40	JEAB	
O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	408591662	JVGLWNZHELJWBI-OAQYLSRUSA-N	466.003	2.068	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc1	408659932	TZFNPMMPUMRVKX-INIZCTEOSA-N	487.896	2.192	0	40	JEAB	
COC(=O)Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21	409212941	RVDLCCUJXFCJMV-VCHYOVAHSA-N	450.426	2.485	0	40	JEAB	
Cc1cc(OC[C@]2(O)COCCN(Cc3cccc(OCCn4cncn4)c3)C2)ccc1F	585282447	KFEPZLIVPDEYCE-XMMPIXPASA-N	456.518	2.447	0	40	JEAB	
CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N(C)C[C@@H](O)CO)ccc21	643575924	RAXHINPVFDAHCH-XMMPIXPASA-N	475.630	2.410	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCC2=CCCCC2)c(C)c1	3017169	UFAKLJMFZHFPSG-OAQYLSRUSA-N	477.627	2.472	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCCN(C)C)cc2c1	6196579	RPDIDYVDTIELCO-UHFFFAOYSA-N	489.686	2.277	0	40	JEAB	
O=C(NCCCN1CCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12	8661327	AIWDNVOUORZQGZ-UHFFFAOYSA-N	460.600	2.309	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)C1=O	8708757	LBAFFUOIOGWKRR-NPMXOYFQSA-N	455.536	2.437	0	40	JEAB	
COc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(CSc2nnc(C)s2)cc1=O	9814846	FSXJJSGNEBDUSE-UHFFFAOYSA-N	460.537	2.354	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O	9847175	NEQYAXCQOPZNDO-XMMPIXPASA-N	484.940	2.227	0	40	JEAB	
O=C(NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc(N2C(=O)CCS2(=O)=O)cc1	11907145	SBXSJSUENLNDFX-NRFANRHFSA-N	499.570	2.093	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cn3ccccc3n2)NC(=O)N[C@H]1c1ccc(OC)cc1	12604170	RZLPQOKUQKUMEI-FQEVSTJZSA-N	450.451	2.371	0	40	JEAB	
C[C@@H]1CSC(N(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccc(Cl)cc2)=N1	12879293	YLKWHSZOPSYLHI-IUODEOHRSA-N	468.988	2.330	0	40	JEAB	
CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	12985682	RKRSMTBUNZNCAI-UHFFFAOYSA-N	467.522	2.496	0	40	JEAB	
O=C([C@@H]1CCCN(C(=O)[C@@H]2CS[C@H]3c4ccccc4C(=O)N32)C1)N1CCN(c2ccccn2)CC1	13726482	NTONNWMYHAQULW-JDITYXQVSA-N	491.617	2.239	0	40	JEAB	
CC(C)[C@@H]1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@H]32)n2c1nc1ccccc1c2=O	15216260	VHQZIMAMLQIPDR-IDUMMXBFSA-N	487.560	2.097	0	40	JEAB	biogenic
C[C@H](OC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C	18523679	BFPLSWPDDZQTNY-AWEZNQCLSA-N	471.535	2.437	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1C	22247500	ONZKYWQAJHQXQX-QHCPKHFHSA-N	489.638	2.122	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	22741687	GXSKSSXOOXKTOI-YADHBBJMSA-N	484.528	2.458	0	40	JEAB	
COc1ccc(-c2nnn(CN3CCN(CC(=O)Nc4cccc(C)c4C)CC3)n2)cc1OC	23256827	WMCNYGFEXZRNOX-UHFFFAOYSA-N	465.558	2.188	0	40	JEAB	
Cc1cccc(-c2nn3c(=O)cc(N4CCN(S(=O)(=O)c5c(C)noc5C)CC4)nc3s2)c1	32996237	RSYSLNYJUJFQCY-UHFFFAOYSA-N	486.579	2.242	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)CC1	36625426	LQWLQXYDVSQKIQ-HSZRJFAPSA-N	489.569	2.135	0	40	JEAB	
Cc1ccc(Cl)cc1N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(C)C)CC1	57128723	KVCFVRQETBQLER-UHFFFAOYSA-N	458.994	2.374	0	40	JEAB	
COCCn1nnnc1CN(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	57640437	OJRSZSHHIHSZTE-UHFFFAOYSA-N	470.555	2.442	0	40	JEAB	
O=C1CO[C@H](c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)[C@@H](CO)N1Cc1cccnc1	72321247	CGPZNFVKKMDQBD-ISKFKSNPSA-N	467.547	2.485	0	40	JEAB	biogenic,in-vitro
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccc4c(c3)OCO4)c2)CC1	95924690	XTVHRRZGXJLUTA-UHFFFAOYSA-N	479.986	2.367	0	40	JEAB	
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2cc3cccc4c3n(c2=O)CCC4)o1	96114988	LYZYEBMBXHCRHZ-GOSISDBHSA-N	450.491	2.296	0	40	JEAB	biogenic
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(F)cc1	100584398	XPYPCAVHRVTFLO-VQUWHCFCSA-N	460.508	2.133	0	40	JEAB	
O=C1[C@@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc(F)c(F)c1	101272392	TXRJTARENTWTHC-IAGOWNOFSA-N	454.349	2.237	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222953492	BLLHRLTWCUMQGA-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224218224	MMFRKRPFHBVEPP-HXUWFJFHSA-N	471.579	2.473	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1	224814713	XWTDGLAUNUNAHG-UHFFFAOYSA-N	468.535	2.279	0	40	JEAB	
CC(=O)N1CCN(Cc2ccnc(N3CCOCC3)n2)C[C@@H](Cc2ccc3ncccc3c2)C1	257248009	JBRBFGWOTAIMDB-JOCHJYFZSA-N	460.582	2.384	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1	408628055	SFPQXHULZCTPQG-GOSISDBHSA-N	461.540	2.009	0	40	JEAB	
Cc1c(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C	408703209	DZZFJJQORWIPEN-INIZCTEOSA-N	486.550	2.049	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1	408706039	UAZVDHRQYNCDPS-UHFFFAOYSA-N	477.558	2.445	0	40	JEAB	
CC(=O)N1CCN(Cc2cccc(OCCN3CCOCC3)c2)C[C@](O)(COc2ccc(C)cc2)C1	585280900	BWHWVBPXMAVOOS-MUUNZHRXSA-N	497.636	2.180	0	40	JEAB	
CCN(CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCCCN1CCOCC1	6193463	NNWHIDJWIUOOGL-UHFFFAOYSA-N	489.686	2.277	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccccc1	8767062	AHOLTXKTQPBALG-UEAVEIDSSA-N	492.601	2.143	0	40	JEAB	
O=C(Nc1ccc(-n2cnnn2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F	8936147	VETNZXZBHWUWBW-FQEVSTJZSA-N	466.498	2.330	0	40	JEAB	
C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	8940490	JYNSOJDENSDQCQ-INIZCTEOSA-N	499.559	2.007	0	40	JEAB	
O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12	9130671	NWDIMILMCVRCNX-QHCPKHFHSA-N	457.578	2.343	0	40	JEAB	
O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9412990	DOGYPCBYHZVXPW-UHFFFAOYSA-N	496.520	2.329	0	40	JEAB	
COc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1	9660870	CKISZLOVIIUUTB-UHFFFAOYSA-N	482.562	2.133	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc3c(c2)OCCCO3)c1	9672663	FQTAPLZVPOFGJB-UHFFFAOYSA-N	461.540	2.187	0	40	JEAB	
C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F	9787651	DPCHHJLXTPOTCB-NSHDSACASA-N	469.441	2.493	0	40	JEAB	
COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9820189	LYDOLBBLPBXNQM-UHFFFAOYSA-N	489.594	2.052	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1	10510447	UPDUWJJOHYQYDY-UHFFFAOYSA-N	497.503	2.249	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2ccc(Cl)cc2)ccc1=O	11914108	FTLUTJRGDIFHQG-UHFFFAOYSA-N	474.926	2.159	0	40	JEAB	
CCN(C(=O)COC(=O)c1ccccc1NC(=O)c1ccsc1)[C@@H]1CCS(=O)(=O)C1	12717674	GRPDHTJMWRJELQ-OAHLLOKOSA-N	450.538	2.193	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@@H](c2nnc3ccccn23)C1	12760044	AOJLYTBANMIJHY-QGZVFWFLSA-N	489.985	2.423	0	40	JEAB	
C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O	12791236	SRZZPQYSTVNIAS-QKFKETGDSA-N	490.549	2.259	0	40	JEAB	
Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)O[C@H](C)C(=O)N1CCOCC1	13016044	YDIIKQGYGIHXRP-OAHLLOKOSA-N	450.488	2.339	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCCn1ccnc1	13609720	XPEGJMXYTPLXAJ-ZHRRBRCNSA-N	481.553	2.298	0	40	JEAB	
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)NCCc1ccc4c(c1)OCCO4)(C3)C2	14324348	VLJNWTDNGQJNPU-VINFYQEGSA-N	456.539	2.135	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccccc5OC)C(=O)[C@H]24)O3)cc1OC	15894279	KQPMGRQWGVRVLH-JGOFVUBGSA-N	464.518	2.358	0	40	JEAB	biogenic
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)C[C@@H]1C=CCC1	17913610	MDSMPYPWCKGFLK-OAHLLOKOSA-N	455.964	2.114	0	40	JEAB	
CN(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	18217420	SFCDACDFOWQBAC-UHFFFAOYSA-N	451.976	2.109	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1ccco1	18251406	ZGOOCHQHAKMQLX-PMACEKPBSA-N	495.488	2.315	0	40	JEAB	
COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	18422754	DPWMPMBFSMPEPK-RTWAWAEBSA-N	480.517	2.141	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccccc2)CC1	19881743	YZSYSQMJBMTMLP-UHFFFAOYSA-N	463.987	2.319	0	40	JEAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1F	20492487	WLFVYHVXXYLKBD-UHFFFAOYSA-N	498.602	2.252	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cccc(C)c1)S(C)(=O)=O	22432206	ZTPAMAATOMEQLT-UHFFFAOYSA-N	481.596	2.193	0	40	JEAB	
O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(C(=O)c2ccco2)CC1	33325406	NMUVRLWQAROEJY-HNNXBMFYSA-N	474.564	2.162	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)OCc3nc(C(C)C)no3)CC2=O)cc1	40049445	DNVSMRVGASFPJZ-OAHLLOKOSA-N	464.544	2.320	0	40	JEAB	
COc1ccc(C(=O)N2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)cc1S(=O)(=O)NC1CC1	40089581	SBXOCDRNHKBNCU-MRXNPFEDSA-N	463.600	2.247	0	40	JEAB	
COCCN(C(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1)[C@@H](C)COC	40157006	RHLROQQFOHUFID-HNNXBMFYSA-N	482.521	2.496	0	40	JEAB	
COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCOCC3)n2)c1	41104867	WHTUYILXORDIGV-QGZVFWFLSA-N	470.551	2.247	0	40	JEAB	
CCCn1cc(C(=O)N2CCCC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1	67337022	VZZHWAKPYYBUDA-UHFFFAOYSA-N	475.615	2.439	0	40	JEAB	
COCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(N4CCCCS4(=O)=O)cc3)cc21	77200717	IRZCAUHUGOYAHL-UHFFFAOYSA-N	493.607	2.343	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc2C1	102283208	JXVOYFSZPFGDCV-UHFFFAOYSA-N	470.522	2.008	0	40	JEAB	
CCOc1ccccc1CNC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	223703905	LYIFOMNOLBZPAD-UHFFFAOYSA-N	462.568	2.364	0	40	JEAB	
COCCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257325398	WSTYFWZHVIAZJZ-PXNSSMCTSA-N	482.419	2.246	0	40	JEAB	
O=C1NCCN1CCOc1ccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)cc1	585273586	PTHYCHXYKYIOGX-DEOSSOPVSA-N	475.973	2.386	0	40	JEAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)cc1OCCn1ccnc1	585281925	UJBGJWHQFMNTNM-DQEYMECFSA-N	471.529	2.487	0	40	JEAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)/C=C/c2cccs2)CCCCOC[C@@H](O)[C@H]1O	643551455	KTSMKYSLOCDTEJ-PUUDFMACSA-N	496.670	2.400	0	40	JEAB	
COc1cc(S(=O)(=O)N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c(OC)c1OC	1426089	OTAPCWUWOUFWAC-UHFFFAOYSA-N	462.590	2.062	0	40	JEAB	
Cn1nc(O[C@@H]2c3cc(S(=O)(=O)c4cccc(O)c4)ccc3OC(C)(C)[C@@]2(C)O)ccc1=O	3810698	MOZBVDKKWDXRGH-GGAORHGYSA-N	472.519	2.361	0	40	JEAB	
Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2cc1C	8673154	WAJDHSGOJYKBSX-UHFFFAOYSA-N	469.563	2.138	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(O)cc2)n2nnnc2N1	10232032	VHAHZLPTECRAKU-MRXNPFEDSA-N	456.256	2.466	0	40	JEAB	
C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)c1cc(C)n([C@H]2CCS(=O)(=O)C2)c1C	11580371	VWCNTDFLJRAUEV-KRWDZBQOSA-N	456.520	2.317	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	12874711	NWVFSPPCICJDAX-INIZCTEOSA-N	473.448	2.493	0	40	JEAB	
O=C(NCCCN1CCCCC1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl	14235115	WCXGSCPZHYAKRY-UHFFFAOYSA-N	485.050	2.237	0	40	JEAB	
Cc1cn([C@@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O	14766853	SNKWLBSAKXIYKF-ZCNNSNEGSA-N	450.447	2.215	0	40	JEAB	biogenic
CN1[C@@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(O)cc1	22922828	BYZFOLJGLHIKKC-FJIJXJHWSA-N	454.546	2.001	0	40	JEAB	biogenic,in-vitro
COc1cc(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)ccc1OCC(N)=O	24154727	ONZWSESNHZGBQS-UHFFFAOYSA-N	455.389	2.169	0	40	JEAB	
Cc1cccc(C)c1OCC(=O)N1CCN(c2nc3c(C)nn(C)c3c(=O)n2C(C)C)CC1	28559106	OQKMNHOLJVWVIE-UHFFFAOYSA-N	452.559	2.364	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)cc1C(N)=O	32854694	AIFUUJUFTHWAAF-UHFFFAOYSA-N	466.972	2.139	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O)c(I)c3)C2=O)o1	34690794	PMVRWTSOYYMMJR-GHXNOFRVSA-N	468.203	2.469	0	40	JEAB	
O=C(NCC1CC1)[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)C1	40146789	ACITZUKMHIREHW-QGZVFWFLSA-N	469.554	2.130	0	40	JEAB	
Cn1c(=O)c2cc(S(=O)(=O)NC[C@H](c3ccccc3)c3c[nH]c4ccccc34)cnc2n(C)c1=O	62595243	USHYDGUXHLBCJW-HXUWFJFHSA-N	489.557	2.224	0	40	JEAB	
O=C(c1ccccn1)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1	97151813	SNGZEJJOZWHTHV-IBGZPJMESA-N	452.902	2.196	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1OC	101165700	DMYMRBUWHAYZSQ-ZWKOTPCHSA-N	488.298	2.398	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223980714	YMQHTSCNRUBGJN-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccccc2I)cc1	224201641	BMZHECNSEIKGNG-UHFFFAOYSA-N	474.320	2.350	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1	224287246	OMHULIVVMHTEJR-OAHLLOKOSA-N	499.611	2.184	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C(=O)OC)c(Cl)c1	408635864	IQECSMOLNSOLIP-UHFFFAOYSA-N	456.904	2.069	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1	2645924	WIXHPYCZFTUPFG-QHCPKHFHSA-N	463.559	2.260	0	40	JEAB	
COc1ccc(OCCOC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1	9154454	TZOQTNYWRJLTDQ-UHFFFAOYSA-N	455.294	2.470	0	40	JEAB	
COc1ccc(-c2cc3ncn(CC(=O)N4CCN(c5ncccn5)CC4)c(=O)c3s2)cc1	9494396	HNIKSSDUNAQNHP-UHFFFAOYSA-N	462.535	2.272	0	40	JEAB	
O=C([C@H]1CN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1)N1CCCCC1	10037176	UYEDNSIEGVGUIN-XMMPIXPASA-N	485.606	2.488	0	40	JEAB	
CCc1cccc(OC[C@@H](O)Cn2c(NCCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1	10385650	VDAPEBNBGNWGJJ-IBGZPJMESA-N	463.538	2.080	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cc(C)no3)n2N)c1	11004668	ZYRASPUYEWDEHR-CYBMUJFWSA-N	479.588	2.105	0	40	JEAB	
COc1ccc(-c2nc(SCC(=O)NCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758154	MJOZIFZMIWNKKX-UHFFFAOYSA-N	477.546	2.111	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)cc1	12033128	NPGQONHHVJNPCM-UHFFFAOYSA-N	470.486	2.433	0	40	JEAB	
COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)c(C)c2)cc1	12467131	IOXDMZVFTKPVNY-UHFFFAOYSA-N	467.551	2.413	0	40	JEAB	
O=C(NCc1ccc(Cn2cccn2)cc1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	12626476	DJYQFVVKNZVARX-FQEVSTJZSA-N	463.563	2.409	0	40	JEAB	
C[C@H]1CN(C(=O)COC(=O)c2ccccc2SCC(=O)N2C[C@H](C)O[C@H](C)C2)C[C@@H](C)O1	13134075	KKMXPFOYQISHQH-USTZCAOPSA-N	464.584	2.207	0	40	JEAB	
COc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)CNS(=O)(=O)c2ccccc2)cc1	13502778	SLALGCWYZICECZ-UHFFFAOYSA-N	487.603	2.380	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCCN(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	13671038	FRELCYJABPYCEH-UHFFFAOYSA-N	479.599	2.366	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3s2)cc1	13691422	BZVNDXCTZAUVPO-UHFFFAOYSA-N	474.564	2.410	0	40	JEAB	
COc1ccc([C@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCOCC2)cc1	14070848	OIROXPJBVVFZKF-FPOVZHCZSA-N	493.651	2.347	0	40	JEAB	
COc1cc(C(=O)O[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OCc1ccccc1	14244553	IUNAYLSSMVOOBS-VQIMIIECSA-N	461.536	2.465	0	40	JEAB	
COc1ccc(/C=c2/sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc1OC	15015201	MDXZHIKGPJWHCL-GIJQJNRQSA-N	455.492	2.409	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1	16187586	DXZXIUIPOSLHEM-JXMROGBWSA-N	473.595	2.182	0	40	JEAB	
COc1ccc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)c1	16944411	NELSZKOBBYZAOH-UHFFFAOYSA-N	464.453	2.402	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(Cl)cc2)cc1	19943142	UYQGAHDLJKOQEX-UHFFFAOYSA-N	482.002	2.382	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cccc(Br)c2)cc1	22228925	MKSUOJISGUCAFO-UHFFFAOYSA-N	468.373	2.433	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1	25057938	MEWPQJQBYJIRBK-RTWAWAEBSA-N	460.552	2.133	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1ccc(F)cc1F	65101311	OZKPYWDULWOYPG-UHFFFAOYSA-N	488.520	2.265	0	40	JEAB	
O=C(Cn1c(=O)oc2ccccc21)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O	96600705	LFLHGNCBDIPQRO-VCHYOVAHSA-N	467.459	2.176	0	40	JEAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C\c1ccco1	97657541	YGUMEVVMAJVOTF-YFHOEESVSA-N	491.566	2.342	0	40	JEAB	
COc1ccc(OC)c2c1s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C	100823939	IGHZZZCIBHDBDK-DQRAZIAOSA-N	477.564	2.019	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222565774	GZKNHYXSZASUBO-HNNXBMFYSA-N	495.985	2.041	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1Cl	224549730	IHNDTPWIFBVBBD-UHFFFAOYSA-N	482.002	2.263	0	40	JEAB	
COc1cc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c(OC)cc1Cl	225273561	MDWOLDFZDBBJCN-CYBMUJFWSA-N	470.931	2.079	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C1=O	247917697	ZRQRINDWSNDLFI-OZAHESQGSA-N	478.936	2.431	0	40	JEAB	
CCc1nccn1CC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257264730	LVUVRSNQVMSYPL-UGKGYDQZSA-N	471.577	2.045	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)CC1	408592114	NWVSAYFNVTZFLM-HNNXBMFYSA-N	473.979	2.050	0	40	JEAB	
Cc1cc(OC[C@@]2(O)CN(CC3(O)CCN(c4ccccc4F)CC3)CC[C@@H]2O)ccc1F	585283068	PJLUAFBLZOUQFY-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CN(C(=O)CCn3ccnc3)CCO2)ccc1Cl	585287422	WGIANZWWVQFREV-XMMPIXPASA-N	490.988	2.161	0	40	JEAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3cc(C)cn3)CCO2)C1=O	643555976	FOUZQWQGYZNWFH-RUZDIDTESA-N	454.571	2.443	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@H](O)Cn3cc(C(=O)O)ccc3=O)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	2037792075	AHDUKTQHISPEJW-MNKNUPNUSA-N	470.566	2.084	0	40	JEAB	
C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)NCc1ccc2c(c1)OCO2	3358510	LCHIJBFVUITEKH-HNNXBMFYSA-N	486.502	2.349	0	40	JEAB	
COC(=O)c1ccc(CSc2nc(-c3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)o1	4078439	OLIRJIZPBDYJML-UHFFFAOYSA-N	468.491	2.375	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)Nc2ccccc2Br)cc1NC(C)=O	8939245	NNWMGYZRBFGRLF-UHFFFAOYSA-N	456.318	2.333	0	40	JEAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1ccccc1F	9057875	ZFRGSENYYZTLEX-MRXNPFEDSA-N	499.586	2.238	0	40	JEAB	
CCN(c1ccc(C)cc1)S(=O)(=O)c1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1	9405026	QNGGNQYWPGHHSU-UHFFFAOYSA-N	485.547	2.296	0	40	JEAB	
O=C(NCCc1ccc(F)cc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	9743926	SZQAEYVLHCCMIV-FQEVSTJZSA-N	479.549	2.373	0	40	JEAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl	12521748	UGTLYNHXNMFGPG-UHFFFAOYSA-N	495.001	2.138	0	40	JEAB	
COc1ccc(CC(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1	12687053	GFCBZEVVAUGOAJ-UHFFFAOYSA-N	457.552	2.099	0	40	JEAB	
CCOC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)CC1	12929315	QJGLBBARQYPABM-UHFFFAOYSA-N	451.589	2.313	0	40	JEAB	
COc1cc(C=O)ccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	13098045	IDXZUBQSZWSXIA-UHFFFAOYSA-N	468.915	2.200	0	40	JEAB	
C[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1CNc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2N1C(=O)c1cccnc1	13133213	FJTPXNZVTDBLEX-NOLJZWGESA-N	470.530	2.130	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2nc(C)c(S(=O)(=O)N(C)Cc3ccco3)c2C)cc1	13164572	MSKQHRBQONQZLZ-UHFFFAOYSA-N	460.556	2.281	0	40	JEAB	
COc1ccc(C)cc1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	17337690	DICRMPLQLTVHAS-UHFFFAOYSA-N	489.594	2.042	0	40	JEAB	
CCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	19940507	BBCNGIGLLWYRFH-UHFFFAOYSA-N	460.600	2.456	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)O[C@@H](C)C(=O)Nc1sccc1C(N)=O	21603993	XAOYMQGYJCKZFQ-IUCAKERBSA-N	494.378	2.391	0	40	JEAB	
O=C(COCc1nc2ccccc2s1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23818154	HGOBERQLUFMVTP-UHFFFAOYSA-N	455.565	2.227	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccccc2CN2C(=O)CNC2=O)cc1	32878969	KLLIMOSZIUQXLL-MRXNPFEDSA-N	472.567	2.260	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC[C@H](C(=O)NC4CC4)C3)sc2c1=O)Nc1ccc(F)c(F)c1	33141504	GKEIRPJGTYIQGP-LBPRGKRZSA-N	488.520	2.265	0	40	JEAB	
Cc1csc([C@](O)(CC(=O)N2CCN(CC(=O)N3CCCC[C@@H]3C)CC2)C(F)(F)F)n1	48333493	WZLGPTIXALOFAD-HNAYVOBHSA-N	462.538	2.137	0	40	JEAB	
COC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2cc(C)ccn2)ccc1Br	58279759	PQVLASMJHMPJRL-UHFFFAOYSA-N	456.318	2.198	0	40	JEAB	
O=C(CSc1nnnn1C1CC1)Nc1ccccc1N1CCN(CCc2ccncc2)CC1	60365663	URJRJFIMVPFNPF-UHFFFAOYSA-N	464.599	2.499	0	40	JEAB	
O=C(Nc1nc2c(s1)CN(C(=O)[C@H]1CC(=O)N(c3ccc(F)cc3)C1)CC2)[C@H]1CCCO1	77142947	LWYJJIFWGPURQJ-SUMWQHHRSA-N	458.515	2.338	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223430013	IFMXICIEHXFRSH-FQEVSTJZSA-N	461.584	2.323	0	40	JEAB	
COc1cc(OC)c(NS(=O)(=O)c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1Cl	223809110	KIYVBJNCCRNZSP-GFCCVEGCSA-N	463.965	2.331	0	40	JEAB	
CC(C)N1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](/C=C\COc3ccccc3C1)C2	253403060	PHGCCOWFGXWYMC-VUKYNOIASA-N	455.599	2.294	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCO2	408704843	UGYAVRFABJKUFJ-UHFFFAOYSA-N	463.531	2.449	0	40	JEAB	
COC(=O)COc1ccccc1/C=C1/C(=O)N(c2ccc(OC)cc2)C(=S)N1CC(=O)OC	409060641	RTEDGLQNMRYELR-PDGQHHTCSA-N	470.503	2.395	0	40	JEAB	
O=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1	511697654	AOJCPOZRDBZWHW-LJQANCHMSA-N	485.548	2.276	0	40	JEAB	
CC(C)S(=O)(=O)N1CCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)CC1	524733081	RQKCNFZLPNMNRG-QHCPKHFHSA-N	496.589	2.074	0	40	JEAB	
Cc1ccccc1N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)c(F)c3)C2)CC1	585287321	MLTVOMUSFWLSHX-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
COc1ccc([C@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2oc(C)cc(=O)c2O)cc1	1547139353	OHVYYIUIPDYSAT-IBGZPJMESA-N	479.489	2.038	0	40	JEAB	biogenic
CCCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3	3370954	UPMMYQXQGNLOAV-GFCCVEGCSA-N	455.627	2.094	0	40	JEAB	
O=C(COc1cccc(Br)c1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	8748621	HXAHXNYZFXICIT-UHFFFAOYSA-N	469.357	2.165	0	40	JEAB	
Cc1nn(CC(=O)c2cc(C)n(Cc3ccco3)c2C)c(C)c1S(=O)(=O)N1CCOCC1	9579455	JGRSSAPWKVKLHH-UHFFFAOYSA-N	460.556	2.463	0	40	JEAB	
CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@@H]32)cc1	9675755	OSJCHLQUFQZYBX-WOJBJXKFSA-N	453.455	2.034	0	40	JEAB	
O=C([C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2O1)N1CCOCC1	9744396	WGYLSOFKOGNNAK-HSZRJFAPSA-N	499.589	2.128	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O	9909827	DRMACXFTQPSXEP-RUZDIDTESA-N	478.505	2.380	0	40	JEAB	
Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	10214594	DKLNQRDIQUFCNA-UHFFFAOYSA-N	486.575	2.431	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CCCC3)C(=O)[C@H]24)no1	12642538	TZHDDIARQGFJSU-VGKUOYCKSA-N	468.554	2.464	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)cc1C	12691251	KERBVEQXWOFBGP-UHFFFAOYSA-N	451.570	2.051	0	40	JEAB	
O=C(c1cccs1)N1CCC(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1	12916697	MTRHCMNHNOMXKM-FQEVSTJZSA-N	469.563	2.111	0	40	JEAB	
CCOC(=O)[C@H]1C(c2ccccc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	13407941	UALBMALJKYZROX-FPISHFTHSA-N	473.366	2.234	0	40	JEAB	
COc1ccc(OC)c(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)c1	13565585	AIGIMWPALVDWKV-HSZRJFAPSA-N	467.566	2.480	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(OC)c3)C2=O)cc1	14094420	RKKMRMAWLKOYJJ-QHCPKHFHSA-N	488.566	2.131	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)[C@@H]1CCS(=O)(=O)C1	14237340	BZFXRWQZGWNPFT-QFBILLFUSA-N	498.557	2.064	0	40	JEAB	
CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nccs1	15019853	TVVYIAGZRULTGX-UHFFFAOYSA-N	452.587	2.452	0	40	JEAB	
CCn1cc(C(=O)N2CCN(Cc3ccc(C(=O)OC)o3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	16839140	XVXOUZXBAAEECZ-UHFFFAOYSA-N	489.532	2.496	0	40	JEAB	
CCOC(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1	22227892	WMWKXPZITNCOQF-UHFFFAOYSA-N	469.585	2.463	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1	22909093	MROQJQLBFOVUHX-UHFFFAOYSA-N	488.610	2.202	0	40	JEAB	
Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCCN1CCOCC1)C2=O	23409509	AKYUNOMWOSDSMU-UHFFFAOYSA-N	465.506	2.109	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1	23819310	IWHPSHWASDUPKE-JOCHJYFZSA-N	458.902	2.213	0	40	JEAB	
COc1cccc(NC(=O)CN(C)C(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1	25151902	IWHLCKGSZNLDOJ-UHFFFAOYSA-N	481.549	2.458	0	40	JEAB	
CC(C)CN1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1	32863577	YBQLPPSLICBUKH-INIZCTEOSA-N	493.457	2.366	0	40	JEAB	
Cc1cccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1	32894926	DITLQTVOVCGQKK-OAHLLOKOSA-N	492.985	2.313	0	40	JEAB	
O=C(CCn1cnc2c([nH]c3ccc(F)cc32)c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	35424009	ACCXWNZJOBSLDZ-UHFFFAOYSA-N	477.496	2.480	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)c3CO2)cc1	97943582	DNWYQNGAOWXZJS-OAQYLSRUSA-N	465.485	2.296	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1	102988056	SVQCBFUPVAJVJF-QFIPXVFZSA-N	483.590	2.453	0	40	JEAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)N1CCOCC1	106753845	UKFUWHJOJYLELT-UNOMPAQXSA-N	492.550	2.311	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)N(c1ccc(C)cc1)S(C)(=O)=O	216394703	TWTZSCRZXOHMSC-MRXNPFEDSA-N	483.612	2.484	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222839861	QKHODGVKVOJRJC-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc2O1	222916658	QTQDIWFZNKSKKN-HXUWFJFHSA-N	474.535	2.451	0	40	JEAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]23)cc1	239425959	VNVNZPKZJNINCT-ICXNATFRSA-N	456.545	2.303	0	40	JEAB	
CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@H](Cc2ccc3nccn3n2)C1	257203025	AOIMOSORWPMVNR-QGZVFWFLSA-N	453.518	2.023	0	40	JEAB	
Cn1cnc(S(=O)(=O)N2CCC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2)c1	618257488	XQLLHGSAFLCYJO-UHFFFAOYSA-N	492.955	2.463	0	40	JEAB	
O=C(O)CCCCCOC(=O)CC[C@H](NC(=O)CCCCCO)C(=O)OCCCCCC(=O)O	725444332	KOBGZHBPOMOKKV-SFHVURJKSA-N	489.562	2.181	0	40	JEAB	
CC(=O)N1CCN(Cc2ccccc2F)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1	1615162234	URERLWHGHNRYPH-SDHOMARFSA-N	466.594	2.216	0	40	JEAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1	1351087	UPYBBWWVGLNQED-OAHLLOKOSA-N	452.554	2.457	0	40	JEAB	
COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCC(C(N)=O)CC2)c(OC)c1	1352599	OIBDFAVSRMACMT-QFIPXVFZSA-N	450.543	2.220	0	40	JEAB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)C(C)C)c1	2631433	HJZQMQLTNUZWKA-FQEVSTJZSA-N	463.556	2.347	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)oc(C)c1C(C)=O	3354014	HQWFYLMBKGJWOM-UHFFFAOYSA-N	480.495	2.013	0	40	JEAB	
CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccc(OC)c(OC)c1)C(=O)c1snc(C(N)=O)c1N	6631629	PPLACABNMNMITD-AWEZNQCLSA-N	491.614	2.220	0	40	JEAB	
O=C(N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccc5c(c4)OCO5)cc3C(=O)N2C1)c1cccnc1	8296920	LALXGCWPSJJRFR-PXNSSMCTSA-N	456.458	2.443	0	40	JEAB	biogenic,in-vitro
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cccc(C(C)=O)c1	9493501	CXEAYVYNHHXAIT-UHFFFAOYSA-N	468.553	2.110	0	40	JEAB	
COc1ccc(C(=O)N(C)CC(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCC[C@@H]1C	9670510	ZCACYMQMKRCRNT-INIZCTEOSA-N	463.556	2.240	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)NCc1ccc2c(c1)OCO2	9761861	XMWBWPSOCYUMFF-UHFFFAOYSA-N	485.880	2.487	0	40	JEAB	
COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)[nH]c2c1	12627510	LWWVDYRYNXLMHZ-UHFFFAOYSA-N	464.544	2.336	0	40	JEAB	
Cc1cc(C)n(-c2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1	12775115	TYKHCKJEDOELGU-UHFFFAOYSA-N	476.580	2.311	0	40	JEAB	
Cc1ccc(CN2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC2=O)cc1	12888354	APFKWSJYGQMOAL-IBGZPJMESA-N	459.543	2.016	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)NC(=O)NC1	12975139	UQUYZBZKOSPRQL-UHFFFAOYSA-N	487.534	2.107	0	40	JEAB	
COc1ccc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	13120126	YPTPKSYGOZFXJT-LHYXCMCBSA-N	494.610	2.213	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)c(=O)[nH]c1=O	14240184	KJTPQMZKDCMFNU-MRXNPFEDSA-N	491.614	2.149	0	40	JEAB	
C[C@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1C)N1C(=O)COc2ccccc21	15019118	GXDSGUIRDBXNMK-GFCCVEGCSA-N	479.522	2.202	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)cc1	15312211	SEGZWIJNOGUFBO-UHFFFAOYSA-N	495.623	2.293	0	40	JEAB	
COc1cn(CC(=O)Nc2ccccc2C)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	17135988	JKXNXYPLSREGRE-UHFFFAOYSA-N	464.522	2.355	0	40	JEAB	
COc1ccc(C(=O)Nn2cnc3sc(C)c(C)c3c2=O)cc1S(=O)(=O)N1CCCC1	17160185	IVQMDFJCDOEJAV-UHFFFAOYSA-N	462.553	2.252	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)c(C)c2)cc1C	19943647	ZFSOQTPXCXFLSE-UHFFFAOYSA-N	461.584	2.240	0	40	JEAB	
Cc1cc(Cl)ccc1OCC(=O)NCCNC(=O)c1nc(Cn2nc(C)c(Cl)c2C)no1	21454986	MXPKCVDOQHKHSW-UHFFFAOYSA-N	481.340	2.471	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccccc1N(C)S(C)(=O)=O	22514332	RXNBBSJZGLONLV-UHFFFAOYSA-N	455.558	2.030	0	40	JEAB	
COc1cc(Br)c(S(=O)(=O)Nc2ccc(CS(N)(=O)=O)cc2)cc1OC	22959435	YLUQATRKGXGMIZ-UHFFFAOYSA-N	465.347	2.056	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1NCCO)C(=O)c1ccc(Cl)cc1	23292489	KBOHIYWXZTXGOS-ZDUSSCGKSA-N	454.932	2.423	0	40	JEAB	
CC(C)(C)NC(=O)N1CCC(CNC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)CC1	49522772	HBVUJVKUKRYJPT-UHFFFAOYSA-N	469.586	2.187	0	40	JEAB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCC(=O)O	69592987	KBBGPRDVHUWBLB-GBVUVUFASA-N	457.479	2.017	0	40	JEAB	
O=C(CSC1=NN/C(=C2\C=Nc3ccccc32)O1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103332439	UGVQUNJDSGZKRO-UZYVYHOESA-N	499.574	2.355	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224987373	HFSOBRPJDNNOEH-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
Cc1c(CCC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cnn1C	257278724	ODJQGZIOJPKNPD-UPVQGACJSA-N	467.614	2.121	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)Cc1ccc(Br)cc1	408622468	OSUXAIPWKHMQQI-UHFFFAOYSA-N	455.330	2.256	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1S(=O)(=O)N1CCOCC1	408694143	CQSFTQKAROTYOP-UHFFFAOYSA-N	458.583	2.239	0	40	JEAB	
CC(=O)N1CCN(Cc2cccc(OCCN3CCOCC3)c2)C[C@@](O)(COc2ccc(C)cc2)C1	585280901	BWHWVBPXMAVOOS-NDEPHWFRSA-N	497.636	2.180	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3ccncn3)CCOc3ccccc3C(=O)N(CC1)CC2	643574438	XDHXBCRZQVLSFJ-UHFFFAOYSA-N	465.554	2.150	0	40	JEAB	
O=C(CCc1ccccc1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1	2410359	GUKIYLYWNWBHHD-QHCPKHFHSA-N	486.450	2.238	0	40	JEAB	
Cc1ccccc1NC(=O)Cn1c(=O)n(CC(=O)NCCc2ccccc2)c(=O)c2ccccc21	2686571	QMHCJDBVEFFHSU-UHFFFAOYSA-N	470.529	2.469	0	40	JEAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	3357406	YUVGCIMFJFZNSA-OAHLLOKOSA-N	459.524	2.219	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1	4325593	CKMADLMOLKWWSW-UHFFFAOYSA-N	472.519	2.022	0	40	JEAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	9007612	CSPRGWWRNRXUMD-PSXBWXLBSA-N	496.516	2.401	0	40	JEAB	
O=c1c(C(c2ccccc2Cl)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2	9330641	IDBFYYDUTJKXJY-UHFFFAOYSA-N	462.940	2.256	0	40	JEAB	
O=C(Cn1nnc(-c2ccc(F)cc2)n1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	9376677	NSAZYPPIRKOBBO-UHFFFAOYSA-N	471.452	2.006	0	40	JEAB	
O=C(CSc1nnc(NC2CC2)s1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9500464	PWRUEFCFCBUWOP-UHFFFAOYSA-N	479.653	2.226	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)c(=O)n(C)c1=O	9507860	CYRDKVOMESQGSR-UHFFFAOYSA-N	466.498	2.028	0	40	JEAB	
CC1=NN(CC(=O)c2ccccc2)c2nc3c(c(=O)n(CC(=O)c4ccccc4)c(=O)n3C)n2[C@@H]1C	9707530	VJIYWJWMMBADBP-QGZVFWFLSA-N	484.516	2.419	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCc2ccco2)ccc1F	9748830	CNHBTULTUUADJB-QGZVFWFLSA-N	465.547	2.136	0	40	JEAB	
Cc1cccc(C(=O)N2CCN(C(=O)[C@H](NC(=O)c3ccco3)S(=O)(=O)c3ccccc3)CC2)c1	9764116	HHVSZAREBUYVSR-HSZRJFAPSA-N	495.557	2.102	0	40	JEAB	
CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(OC)ccc3OC)n2)cc1	9844750	UHWFHMZBHRMLRP-UHFFFAOYSA-N	459.524	2.305	0	40	JEAB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	10109491	YGWOCLFUHPXOFV-CVDCTZTESA-N	489.981	2.323	0	40	JEAB	
C[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	10913817	QWEYWABKULZRIS-MRXNPFEDSA-N	498.561	2.211	0	40	JEAB	
O=C(N[C@H]1C=CS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1	12323068	LJTMWXTUICPQBD-ZDUSSCGKSA-N	467.525	2.277	0	40	JEAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nncs1	12537426	CDRIIIBVTAQODW-UHFFFAOYSA-N	471.630	2.136	0	40	JEAB	
Cc1cc(NC(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)n(-c2ccccc2)n1	12587307	ABEDEICOIUAMTE-OAHLLOKOSA-N	460.585	2.017	0	40	JEAB	
CCN1CCC[C@H]1CNC(=O)[C@@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(C)C	12891783	BOWHEKQBQVVVER-AOMKIAJQSA-N	470.570	2.105	0	40	JEAB	biogenic
O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cc(Cl)c2c(c1)OCO2	12907154	MWUKKDKFIBPXAC-UHFFFAOYSA-N	481.958	2.322	0	40	JEAB	
C[C@@H](NC(=O)[C@@H](C)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1	12995679	QWUWXFLWEHMGGU-HZPDHXFCSA-N	476.574	2.390	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	13101177	CTMGZXHCYMKJTL-HNNXBMFYSA-N	468.462	2.169	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O	13164968	IHDMLZNCLGPIHR-LFPIHBKWSA-N	467.478	2.049	0	40	JEAB	
COc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCOCC3)nn2)c(OC)c2c1OCO2	15106988	IVRGQBJKLZLESM-AWEZNQCLSA-N	494.508	2.027	0	40	JEAB	
COc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cccs2)cc1	16689713	KYKBTKCJCBWQJJ-QGZVFWFLSA-N	465.597	2.123	0	40	JEAB	
CN(c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)c1)S(C)(=O)=O	19863002	MZILEEMIVHEEQC-KRWDZBQOSA-N	483.587	2.402	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	21010642	ZFNKMPNOQKZGRU-GOSISDBHSA-N	473.020	2.024	0	40	JEAB	
NC(=O)N[C@H](CC(=O)OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1ccc(Cl)cc1	22029662	KVEYXWGMOSICJB-MRXNPFEDSA-N	478.958	2.029	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)N3CCN(CCOc4ccccc4)CC3)CC2=O)c(OC)c1	23805338	DOYUDWOGVGCXKS-LJQANCHMSA-N	453.539	2.280	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](C(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)C(C)C)cc1	25340856	XXHOUKGMGOCDGR-JOCHJYFZSA-N	453.539	2.238	0	40	JEAB	
COc1ccc(CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[C@@H](C)Cc2cccs2)cc1	36382131	KBLBUVVSCWBMBF-HNNXBMFYSA-N	456.568	2.052	0	40	JEAB	
CN(c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)c1ccc(F)cc1	61969126	KYZJITJJWXIGOS-UHFFFAOYSA-N	493.538	2.316	0	40	JEAB	
O=C(CN1CCN(c2ccccc2)CC1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O	96626829	SJAZJPGWIPCYGN-HMMYKYKNSA-N	451.552	2.056	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223390099	DXLVRBIKDMYWHX-HXUWFJFHSA-N	491.610	2.332	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCOc1ccc(C)c(Cl)c1	224148569	RRRDNAFOAUJYIF-UHFFFAOYSA-N	468.959	2.487	0	40	JEAB	
COc1ccc(-c2noc(CN(C)C(=O)CN(Cc3ccccc3F)S(C)(=O)=O)n2)cc1	224184409	PNJBTQOAAXAWOH-UHFFFAOYSA-N	462.503	2.305	0	40	JEAB	
O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3cccc(CN4CCOCC4)c3)ccc21	224755100	DCZBTQXWNIKLHN-UHFFFAOYSA-N	455.580	2.296	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1nc(-c2cccs2)no1	225162841	WAGKRNHJRGVGQW-UHFFFAOYSA-N	450.542	2.306	0	40	JEAB	
CC1(C)O[C@@](C)([C@H]2CC3(CCN(S(=O)(=O)c4ccc5oc(=O)[nH]c5c4)CC3)CO2)CC[C@@H]1O	257219019	DFHDSPQSAAJKAF-NNMXDRDESA-N	480.583	2.390	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)OC)cc2)c(Cl)c1	408636532	RTJMYFHUKTYUBU-UHFFFAOYSA-N	456.904	2.069	0	40	JEAB	
COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408651275	DAKYZIMXIHHSER-CQSZACIVSA-N	490.310	2.133	0	40	JEAB	
CC[C@H](C)[C@@H](C(=O)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)N1Cc2ccccc2C1=O	524730106	WBIKWNVBRUUJAO-UVYNTUDKSA-N	462.594	2.454	0	40	JEAB	biogenic
Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc(Br)cc1)CN=3)C(=O)N2	2261603	NMWRTSFMJCEEME-MSUUIHNZSA-N	455.337	2.187	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(SCc3cc(=O)n4ccsc4n3)nc(CC(C)C)nc21	3546293	GKIVMPPKWSYIJH-UHFFFAOYSA-N	472.596	2.460	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)c1snc(C(N)=O)c1N	6074491	BZRQBDCTZUMVMN-WMLDXEAASA-N	477.562	2.241	0	40	JEAB	
CCCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)[C@H]1CCS(=O)(=O)C1	9119674	IASKLBNIXUYUJZ-HNNXBMFYSA-N	492.648	2.357	0	40	JEAB	
CCn1cc(C(=O)N[C@H](C(=O)NCc2ccncc2)C(C)C)c(=O)c2cc3c(cc21)OCO3	9410563	FSGMMBBEPNATFP-NRFANRHFSA-N	450.495	2.216	0	40	JEAB	
CNC(=O)[C@@H]1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c2ccccc2O1	9470334	NBFHBJUBMOPBJK-FQEVSTJZSA-N	492.985	2.077	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(=O)N2CCOCC2)cc1	9575552	PVYBPJQWCWZSRY-UHFFFAOYSA-N	475.567	2.207	0	40	JEAB	
COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1OC	10595378	IKZLSMZOFRESLS-UHFFFAOYSA-N	466.494	2.418	0	40	JEAB	
C[C@H]1CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CCO1	11231290	OIRCARSCNIVJOR-KRWDZBQOSA-N	458.536	2.232	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	12467463	ORWYOZASCLGCCB-UWHHFBIGSA-N	468.506	2.484	0	40	JEAB	
CS(=O)(=O)CC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1nc2ccccc2s1	12754735	BSBLRMGNMJNGAP-BJRSVTDJSA-N	493.632	2.306	0	40	JEAB	
COc1ccccc1OCCNC(=O)[C@@H](CCSC)NS(=O)(=O)c1ccccc1F	13010651	JLRWCCBQIZXXHU-MRXNPFEDSA-N	456.561	2.430	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	13114423	IEVAMTNOKWCXGV-VWLOTQADSA-N	461.522	2.366	0	40	JEAB	
COc1ccccc1N1CCN(S(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)CC1	13585796	VHFSWZCYVNVNLH-UHFFFAOYSA-N	461.565	2.245	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N[C@@H]4CCS(=O)(=O)C4)cc3s2)cc1	13692146	FVMRKLHGADMFJY-CYBMUJFWSA-N	481.577	2.023	0	40	JEAB	
O=C(CSc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)Nc1nccs1	13998098	WIVZTHUDIKHSDX-UHFFFAOYSA-N	450.571	2.444	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc2c1CCC2	18061927	IBFCLLFZWWKQMX-STQMWFEESA-N	462.524	2.070	0	40	JEAB	
COc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1	19079949	RPHPFCDEIDNQDZ-UHFFFAOYSA-N	476.580	2.392	0	40	JEAB	
Cc1ccccc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1=O	24515618	TXXAEZVYLHEQKE-LJQANCHMSA-N	492.395	2.396	0	40	JEAB	
NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	27142101	MUVJZLKIYGGGAZ-FQEVSTJZSA-N	477.521	2.353	0	40	JEAB	
C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)c2ccccc2I)CC1	31208504	ADWMZVUPASMHFG-HNNXBMFYSA-N	455.340	2.450	0	40	JEAB	
Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)Cn4cnc5ccccc54)CC3)s2)no1	35597075	YEFXPIPUMUQCRF-UHFFFAOYSA-N	498.594	2.264	0	40	JEAB	
Cn1c(=O)c2sccc2n2c(CN3C(=O)N[C@@](C)(c4ccc(OC(F)F)cc4)C3=O)nnc12	40114116	SWGKXNLLUTVBNB-FQEVSTJZSA-N	474.449	2.211	0	40	JEAB	
COCc1nn2c(C)c(C(=O)N3CCN(C)CC3)nnc2c1-c1ccc(Br)cc1	40372550	LPCHAWPNTOWRJD-UHFFFAOYSA-N	459.348	2.396	0	40	JEAB	
O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCN(c2ccccn2)CC1	49549403	FGJXYFAODGVQKE-UHFFFAOYSA-N	454.328	2.417	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CCc1cnn(-c3ccccc3)c1)n2C	69926031	SGRCAULYTPVRSW-UHFFFAOYSA-N	450.499	2.085	0	40	JEAB	
O=C(CN1CCN([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccccc1Cl	84519425	PNZZWHUGQJVLOH-HSZRJFAPSA-N	456.974	2.496	0	40	JEAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	100922573	VNVNZPKZJNINCT-IQDYQZQWSA-N	456.545	2.303	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223489318	NLFMXMYBHJOUCR-HXUWFJFHSA-N	489.594	2.167	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224072094	MLOBOGIGQSWPIS-SFHVURJKSA-N	461.584	2.057	0	40	JEAB	
CCN(CC(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	226048686	BAROBPXIYYWQJI-SFHVURJKSA-N	452.916	2.318	0	40	JEAB	
O=C(NCCc1cccs1)c1cn2c(nc1=O)C1(CCN(C(=O)c3cccnc3)CC1)CC2	306142931	XOLQEOUGEJMXIG-UHFFFAOYSA-N	463.563	2.250	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408654329	GHGGUMXBVWWGCG-WPCMGHOJSA-N	470.522	2.401	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3)C(=O)O	2126046	RBLZLIHEPFBPQG-ZSEKCTLFSA-N	458.511	2.091	0	40	JEAB	biogenic
COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccs4)CO[C@H]23)n1	5433964	HGWMRJNYNBNRMD-XAMWDVODSA-N	474.564	2.139	0	40	JEAB	biogenic,in-vitro
Cc1nn(CC(=O)NC(c2ccccc2)c2ccccc2)c(C)c1S(=O)(=O)N1CCOCC1	8776164	ZVHIUPKTKWMULE-UHFFFAOYSA-N	468.579	2.427	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O	9645975	OMMJUXKLIUJWBP-QFIPXVFZSA-N	490.969	2.239	0	40	JEAB	
C[C@@H](Sc1nnc(C2CCCCC2)n1N)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12569186	FVZYLHOSSWGFLB-OAHLLOKOSA-N	494.643	2.180	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ncnc2ccccc12	12619812	PPYXMSMSXRUXNC-UHFFFAOYSA-N	474.564	2.390	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	12633040	NWINEYWIADXGOI-UHFFFAOYSA-N	498.964	2.009	0	40	JEAB	
CC(C)[C@@H](C(=O)NC(C)(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13503082	JGANWZJCCOXPBD-XLIONFOSSA-N	471.595	2.051	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN([C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1	15104371	HEIMWKXEOXYFSZ-PFAOJVKKSA-N	450.605	2.071	0	40	JEAB	
O=S(=O)(c1ccccc1Cl)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1	15884102	SBOCAOLZCXWWOI-UHFFFAOYSA-N	455.931	2.375	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)CCCN2C(=O)c3ccccc3C2=O)N2CCOCC2)cc1	19795859	VZFDUEUZZIZTKE-JOCHJYFZSA-N	451.523	2.261	0	40	JEAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)Cc1cccs1	21242253	FPOGBLOHULMPQX-APPDUMDISA-N	495.406	2.284	0	40	JEAB	
COCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O	23955767	OTJMFUICAWQPFW-QFIPXVFZSA-N	469.523	2.240	0	40	JEAB	
CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O	24605249	SQWHSHUACYWCFE-UHFFFAOYSA-N	477.542	2.462	0	40	JEAB	
CSCC[C@@H](C(=O)OCC(=O)NC(=O)Nc1ccccc1F)N1C(=O)c2ccccc2C1=O	24716806	OOKSYSZXZHIXFE-KRWDZBQOSA-N	473.482	2.435	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)N[C@H](C)c1ccccc1	32905915	PNXBFRRCEMLYCB-AUUYWEPGSA-N	476.580	2.415	0	40	JEAB	
O=C(CN1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1)Nc1ccccc1Cl	35400042	JIUMEAMXNZWVSD-UHFFFAOYSA-N	461.975	2.249	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1	57520291	YIKAQNBPKBOUMJ-UHFFFAOYSA-N	452.496	2.072	0	40	JEAB	
O=C(CN1CCN(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1)Nc1ccccc1C(F)(F)F	95356694	ZLDXFOYVXIZNGY-IYBDPMFKSA-N	450.461	2.170	0	40	JEAB	
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(OC)ccc21	100821058	ADJNUPFKUZXUID-DQRAZIAOSA-N	461.565	2.493	0	40	JEAB	
CCn1cc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(C(N)=O)n1	101210444	VGWWQTMNVOZTSD-TYGXQLQZSA-N	462.352	2.290	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1	225574633	YJSNQISEVYRHJX-SECBINFHSA-N	495.004	2.258	0	40	JEAB	
O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1cnccn1	257282187	OSTJJWTYHXSDNI-VGCGRUFVSA-N	477.540	2.117	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)C1CCCCC1	408636371	PCCSAEUWNLZDLK-UHFFFAOYSA-N	451.589	2.051	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408864175	STQLJSLPMVPMSO-WYWXSHKMSA-N	479.558	2.482	0	40	JEAB	
Cc1ccccc1N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3cc(F)cc(F)c3)C2)CC1	585284253	WHSZDGBMIVLFKT-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCCC[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1	1684802	XIOSNBSZDBUSND-LJQANCHMSA-N	454.570	2.184	0	40	JEAB	
O=C(NCCSc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9469206	ACGQSQQXGXMYFX-UHFFFAOYSA-N	491.635	2.066	0	40	JEAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1=O	9585135	ZATGEFXKGIHBBD-HXUWFJFHSA-N	468.963	2.174	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)Nc1ccc2c(c1)OCO2	9635484	RAZHIIYWPIGZST-HNNXBMFYSA-N	489.550	2.450	0	40	JEAB	
CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@]12C(=O)N(CC(=O)OC)c1ccccc12	9695186	YJFLEFOMTOTRMU-VWLOTQADSA-N	486.521	2.213	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)n(C)c1=O	9865539	CFXAYUNCEKUPCI-LBPRGKRZSA-N	472.958	2.103	0	40	JEAB	
CN(CCS(=O)(=O)N[C@@H](c1cccc(F)c1)c1nccn1C)S(=O)(=O)c1ccc(F)cc1	10519181	CKLFOBIWDZEEJS-IBGZPJMESA-N	484.550	2.028	0	40	JEAB	
COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccc(OC)c(Cl)c1)c(=O)n2C	12427939	CDNQLSIEVDKRSF-UHFFFAOYSA-N	472.885	2.060	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCSc4c(F)cccc43)CC2)cc1C(N)=O	12783178	WUCNSJRULCBYII-QGZVFWFLSA-N	480.587	2.017	0	40	JEAB	
CCCCc1ccc(-n2nnnc2SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)cc1	12854897	SCXPEUJIXCBMGR-UHFFFAOYSA-N	471.587	2.079	0	40	JEAB	
C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12902418	WJSIEMOCZZINCO-CRAIPNDOSA-N	458.422	2.450	0	40	JEAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(I)cc1	12995383	CMGNQULMSGIDRF-UHFFFAOYSA-N	486.331	2.242	0	40	JEAB	
Cc1ccccc1N1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1	13095749	UQJXAPUJRUKTFG-UHFFFAOYSA-N	472.611	2.085	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)C(=O)N(CCC4=CCCCC4)C3=O)CC2)cc1	14138282	VKMHRKRVEHFUCZ-UHFFFAOYSA-N	488.610	2.330	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCn1cnc2sc(C)c(C)c2c1=O	14851980	YFTQTLFKGKSGTA-UHFFFAOYSA-N	464.569	2.363	0	40	JEAB	
NC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1	15013628	LRJBQHOSJOMJIN-DEDYPNTBSA-N	496.545	2.062	0	40	JEAB	
COc1ccc(OC)c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc(OC)c(OC)c3)=C2)c1	15673503	BBIXCWJQGDVKGK-UHFFFAOYSA-N	461.496	2.223	0	40	JEAB	
COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)cc1	15779805	VLQGCYKKMBISTJ-UHFFFAOYSA-N	497.617	2.386	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	20080709	NNINXDHXICILSX-XMMPIXPASA-N	489.580	2.307	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(CN2CCOCC2)c1	20459680	PLSYVFDNLOSXEN-UHFFFAOYSA-N	453.524	2.362	0	40	JEAB	
COc1ccc(NC(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1S(=O)(=O)N1CCCCC1	22992666	CKSXREKKWKVTSN-UHFFFAOYSA-N	459.524	2.329	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)no1	23458480	MLHGEMIIUCBDSB-UHFFFAOYSA-N	450.517	2.477	0	40	JEAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)ccc1OC	26112134	ZHGGMVGFEGOSDS-OAHLLOKOSA-N	461.540	2.155	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)ccc1NC(=O)c1cccnc1	32597020	NPFHHWDDFMGYBP-UHFFFAOYSA-N	454.464	2.474	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCCOc1ccccc1	56966677	UFWKVAUPYBKWER-UHFFFAOYSA-N	474.565	2.215	0	40	JEAB	
COc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1	57607794	BCKBAEARALKFPZ-FQEVSTJZSA-N	450.499	2.498	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)C1	67218822	IINCJLTVTOGFSY-GOSISDBHSA-N	490.520	2.323	0	40	JEAB	
CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	102271320	MDMPLMMGURAGKT-OKILXGFUSA-N	450.513	2.144	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222955326	UVOZTDLIGBXWAW-KRWDZBQOSA-N	479.574	2.462	0	40	JEAB	
CCNC(=O)c1cc(S(=O)(=O)NCc2nc(-c3ccc(OCC)cc3)no2)ccc1OC	223598441	JKMABXQBAOCRMI-UHFFFAOYSA-N	460.512	2.372	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1nc(-c2ccccc2)no1	225710594	NHMNTLGSKLVYJT-UHFFFAOYSA-N	486.550	2.015	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	226082434	FSOWAGNRLQWFDC-OAHLLOKOSA-N	469.560	2.082	0	40	JEAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)NC(C)C)CC3)n2)[nH]n1	257344621	ZYABOFVRADEBQL-UHFFFAOYSA-N	455.611	2.376	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2ccccc2)cc1C	408620855	MMRXRBXYFFKMAX-UHFFFAOYSA-N	475.611	2.033	0	40	JEAB	
Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2=O)cc1	2699258	GBVVQBACRJTBRV-UHFFFAOYSA-N	473.532	2.413	0	40	JEAB	
O=C(OCC(=O)N1CCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	3427361	JPUOSDJVPIFGNM-UHFFFAOYSA-N	464.927	2.107	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)Nc4ccc(C(N)=O)cc4)CC3=O)cc2)CC1	9197280	ZKQDYSOSNAQNLA-GOSISDBHSA-N	484.578	2.198	0	40	JEAB	
COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1	9296128	YCHNRWGJJRIXRF-UNOMPAQXSA-N	470.503	2.395	0	40	JEAB	
O=C1NC(=S)NC(=O)C1[C@@H](O)c1cc(Br)ccc1OCc1ccccc1F	9296648	YVLYKFGQAZKHNA-HNNXBMFYSA-N	453.289	2.348	0	40	JEAB	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCC2(N3CCCCC3)CCCCC2)c1	9322021	JITYHWCEZKHEAK-UHFFFAOYSA-N	464.632	2.089	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c1	9583294	WDWBCXSCCPNZNB-UHFFFAOYSA-N	478.523	2.292	0	40	JEAB	
Cc1c(Cl)cccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)nc2ccccc2c1=O	9588773	CMOSBPVGMJXPNC-UHFFFAOYSA-N	483.937	2.292	0	40	JEAB	
CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1	9671866	QWUZEJNZDILPPD-UHFFFAOYSA-N	467.503	2.406	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@@]12C(=O)N(C)c1ccccc12	9742796	ZQXZFLQSUHPVCJ-AREMUKBSSA-N	457.486	2.203	0	40	JEAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O	10701813	JPYORIJSIPODHW-VWLOTQADSA-N	479.537	2.208	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(SCc3nc(COc4ccc(F)cc4)no3)nc2)CC1	12553995	WFJGEKPGLFBVNE-UHFFFAOYSA-N	479.559	2.411	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccccc1Br	12785785	PKKQTJWNMYEAAE-CYBMUJFWSA-N	497.415	2.165	0	40	JEAB	
O=C(NCCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CCCCC1	12972139	MRECPGSTSAAZAQ-UHFFFAOYSA-N	454.568	2.071	0	40	JEAB	
CC(C)(CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1	15013977	UDJIFBCEFLAWSD-BGYRXZFFSA-N	476.577	2.351	0	40	JEAB	
CCOC(=O)COc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3cccs3)c(=O)n21	16682855	VFZXWHHFLCJXIZ-CNEDASOKSA-N	498.582	2.412	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S[C@H](CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1	16754196	HQNCXUAXZMTDHS-OAHLLOKOSA-N	496.954	2.019	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc1	16890478	SEOKETKAXMEZRO-UHFFFAOYSA-N	461.453	2.343	0	40	JEAB	
CC1(C)[C@@H](n2oc(=O)n(-c3ccccc3)c2=O)N(c2ccccc2)C(=O)N1CCN1CCOCC1	16956270	OKJGATQJLDAAPH-OAQYLSRUSA-N	479.537	2.144	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc2c(c1)OCO2	18373850	QLYDRDPMSIYNJU-LLWVSQMHSA-N	484.549	2.464	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	20033156	VWEMNFQVINADFU-UHFFFAOYSA-N	491.635	2.161	0	40	JEAB	
Cc1sc2nc(CN3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C	22247111	ABWKCGCMBHFJMV-UHFFFAOYSA-N	469.567	2.129	0	40	JEAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2c1	22797045	SALFWCHEXNOMBM-DNVFCKCGSA-N	463.586	2.180	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2	22908853	JIXOAMHYACXWNA-UHFFFAOYSA-N	479.002	2.457	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)cc2)C[C@H](C)O1	23136903	LVMPCLAUFYTCCL-IRXDYDNUSA-N	475.567	2.204	0	40	JEAB	
O=S(=O)(NCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1	23382837	FFMUVTXQPQSCLF-UHFFFAOYSA-N	478.423	2.278	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CN1Cc1ccccc1Cl	23702979	VARALVMHMCNSRC-KRWDZBQOSA-N	485.997	2.102	0	40	JEAB	
Cn1cnnc1SCC(=O)Nc1cccc(C(=O)Nc2ccc(N3CCOCC3)nc2)c1	27134911	XAKWTBUYRNYQOT-UHFFFAOYSA-N	453.528	2.030	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	30015593	XCWKYHYTNHTCJG-FCHUYYIVSA-N	457.571	2.117	0	40	JEAB	
CCCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(OC)cc4)c(=O)c3s2)C1	33141338	OPCZNQMICCGIGO-HNNXBMFYSA-N	484.582	2.243	0	40	JEAB	
CN(C)C(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1	36359351	NAEHMRYVRQFGFK-HSZRJFAPSA-N	463.538	2.252	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(Br)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1	36593197	DEUGTRLOTZMRAC-PMACEKPBSA-N	495.395	2.351	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	57273914	UDYDVNZGQYJNHL-LJQANCHMSA-N	481.615	2.401	0	40	JEAB	
COc1cc(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)cc(OC)c1OC	57507475	SMKYGDKFEVLCOH-UHFFFAOYSA-N	450.455	2.299	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)N2S(=O)(=O)c2ccccc2)c1	100816112	HKTRUPQQVPAJDW-WFXMLNOXSA-N	478.592	2.222	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4C[C@@H](C)C[C@@H](C)C4)nc(=O)c32)c(OC)c1	139075354	VWAZLBAQOMNSPK-VNHYZAJKSA-N	455.515	2.334	0	40	JEAB	
COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	222819300	GQEPPDYAQZTGIQ-MRXNPFEDSA-N	482.002	2.274	0	40	JEAB	
CC(C)c1ccc(O)c(C(=O)N2CCC3(CC2)C[C@H](n2ccc(O)nc2=O)[C@@](C)(O)CO3)c1	257240859	HVMISKUIGIKLIO-CVDCTZTESA-N	457.527	2.165	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCCCN1CCOCC1	408596909	UXQFHZBXYWSGJO-UHFFFAOYSA-N	482.002	2.036	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408661026	NZIHIPUFJKYAKR-TYIJSKFUSA-N	456.495	2.011	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3ccnc(N)c3)CCOc3ccccc3C(=O)N(CC1)CC2	643574126	CWVYGLGUAYMUTE-UHFFFAOYSA-N	479.581	2.337	0	40	JEAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCOC)c2ccc(O)cc2)cc1	6822020	PISIJKOXBJLPID-FQEVSTJZSA-N	497.577	2.243	0	40	JEAB	
Cc1cc(NC(=O)CN2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)n(-c2ccccc2)n1	8924075	YRZHVOLRUYIQMQ-UHFFFAOYSA-N	472.571	2.121	0	40	JEAB	
CS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2c1	9284973	WNXBANXHFJXFSW-GFCCVEGCSA-N	473.532	2.463	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)Nc3ccc(OC)c(OC)c3)CC2)cc1	9392761	YPKPGEQZRMQUFO-UHFFFAOYSA-N	492.550	2.295	0	40	JEAB	
CCn1c(Sc2nnnn2-c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9491998	BKAKBAUPUKIASL-UHFFFAOYSA-N	471.568	2.204	0	40	JEAB	
COc1cc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc(OC)c1OC	9561496	PTWDTVVNYBOLNH-UHFFFAOYSA-N	468.510	2.116	0	40	JEAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	9664151	IVHYNSJROCIZJR-INIZCTEOSA-N	490.607	2.317	0	40	JEAB	
Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C(=O)O	9877500	SITKBOLTIQNDDA-UHFFFAOYSA-N	472.928	2.253	0	40	JEAB	
Cn1nc(I)cc1C(=O)Oc1cccc([C@H]2N[C@H](C(=O)O)CS2)c1	9971112	YJGUVPVWDQFWNH-GWCFXTLKSA-N	459.265	2.032	0	40	JEAB	
O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	10382280	ZBCASLIJSPRTAX-SFHVURJKSA-N	498.582	2.144	0	40	JEAB	
Cn1c(=O)c2c(nc(NC3CCCCC3)n2C[C@@H](O)COc2ccc(Cl)cc2)n(C)c1=O	10385973	FXDDKMFOOMTFPX-MRXNPFEDSA-N	461.950	2.272	0	40	JEAB	
CCN(CC(=O)Nc1cccc(Br)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	10430621	XCNQHAVPKOJOQD-UHFFFAOYSA-N	472.343	2.395	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2nc3ccccc3s2)CC1	13096649	DHQHVNZCKSVTTJ-UHFFFAOYSA-N	469.592	2.069	0	40	JEAB	
CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2=O)cc1	13134639	QRVPIBNABGWSAK-KRWDZBQOSA-N	473.551	2.034	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)Nc3cccc(OC)c3)C2)cc1	13625381	XRWBGUHIOMAQRJ-IRXDYDNUSA-N	475.567	2.248	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1	17051380	XNPCIDYTSBLRDS-FQEVSTJZSA-N	497.621	2.137	0	40	JEAB	
CC(=O)Nc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1	19909011	PBRFNPKRVNZXAJ-NRFANRHFSA-N	461.584	2.008	0	40	JEAB	
CSCC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	20572195	QSDIRSLUNYOLSF-CBBYRDHQSA-N	494.411	2.102	0	40	JEAB	
COc1ccc(C)cc1CN1CCN(CC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)CC1	22784585	XVLAOKLQIYONHE-NRFANRHFSA-N	491.679	2.399	0	40	JEAB	
O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	23866561	XROZVELTFSCWHN-LJQANCHMSA-N	482.528	2.443	0	40	JEAB	
C[C@]1(c2ccc(NC(=O)C[C@@H](NC(N)=O)c3cccc(Br)c3)cc2)NC(=O)NC1=O	36392792	HBSWBGVZRLELLA-FOIQADDNSA-N	474.315	2.242	0	40	JEAB	
COc1ccc(CNC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc1	40477162	KVKHOGRPLKSTCL-UHFFFAOYSA-N	472.427	2.380	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1	57415125	AUEBRRRSZZJGHK-LJQANCHMSA-N	458.902	2.172	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1cc(-c2ccccc2)on1	62591878	YYSIOMADKCTJEB-UHFFFAOYSA-N	482.562	2.271	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCC[C@H](c4noc(C)n4)C3)CC2=O)cc1	72231967	HWCHTJHUABQIEO-ROUUACIJSA-N	489.598	2.168	0	40	JEAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(C)=O)cc1OC	100936181	GKCFKNQGPDDPAG-ABTLYRAKSA-N	450.516	2.292	0	40	JEAB	
CCOC(=O)c1s/c(=N\C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)n(C)c1C	100988085	FXMDZCVQWZUHCX-UNQMGURYSA-N	457.599	2.161	0	40	JEAB	
COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CC(=O)O)C(=O)[C@H]34)[C@H]12	101175304	BUFQNSODZOQQLO-JSHFMORTSA-N	472.544	2.003	0	40	JEAB	
CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	101262667	ZMEMPLSBDSDHMB-WLESZVBESA-N	485.587	2.258	0	40	JEAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	104846930	BBFYSJWNBAOMBW-NLJXWPIHSA-N	497.507	2.485	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1F	224398083	HBWZTBMWQKXTEK-UHFFFAOYSA-N	472.560	2.366	0	40	JEAB	
Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)cc1	408616156	WPTHEFFBEAYSIV-HXUWFJFHSA-N	464.566	2.439	0	40	JEAB	
Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12	3234404	SBKOGXUIQUZMHO-UHFFFAOYSA-N	458.492	2.140	0	40	JEAB	
O=C(c1ccccn1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)Cc3ccccc3)c(=O)n1C2	3841410	AXTOTZANFMVBRC-RBUKOAKNSA-N	464.547	2.445	0	40	JEAB	biogenic,in-vitro
COc1ccc(Cc2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)cc1	9263895	DQJHPHLOQXKALX-UHFFFAOYSA-N	452.540	2.336	0	40	JEAB	
CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccco1	9305755	QLCIDDNXLUCXSS-FQEVSTJZSA-N	479.624	2.235	0	40	JEAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1	9349030	PVYPIUBAIJSSQF-HSZRJFAPSA-N	470.551	2.166	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)Nc1ccc(F)cc1	9382029	DYLOQWAYFHBAJS-UHFFFAOYSA-N	470.461	2.244	0	40	JEAB	
CNC(=O)[C@@H]1CN(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c2ccccc2O1	9531063	OUKHQHOKBPFDRV-HFZDXXHNSA-N	472.501	2.147	0	40	JEAB	
O=C(NCCc1ccc(F)cc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1	9746649	MOXDCOHRAKKYSS-SFHVURJKSA-N	467.588	2.296	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)cc1Cl	11866595	CUGDMEWLFWXDBB-INIZCTEOSA-N	477.970	2.235	0	40	JEAB	
CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21	12322634	ONMUBPPCBFSPQE-UHFFFAOYSA-N	451.502	2.154	0	40	JEAB	
CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2ccccc21	12797709	MUEWYGLWOOORAU-UHFFFAOYSA-N	474.558	2.275	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1C)CC2	12878557	KLYZAZRLHSHLHO-UHFFFAOYSA-N	460.552	2.232	0	40	JEAB	
NC(=O)c1cc(NC(=O)CCC(=O)c2ccc(I)cc2)cc(C(N)=O)c1	13150158	VILFCQDCTQDNTR-UHFFFAOYSA-N	465.247	2.091	0	40	JEAB	
CCCCn1c(N)c(N(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(=O)[nH]c1=O	14656820	NWPOCFCKCQHCQD-UHFFFAOYSA-N	498.005	2.024	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)nnc12	16680872	CPKMZRIGOPWQEJ-UHFFFAOYSA-N	468.564	2.351	0	40	JEAB	
COc1cc([C@H]2NC(=S)N3[C@H](c4cc(OC)c(O)c(OC)c4)NC(=S)N23)cc(OC)c1O	17180630	SAHQYWAGSWTRAJ-HDICACEKSA-N	478.552	2.125	0	40	JEAB	
COc1ccc(N2C(=O)C[C@@H](NC3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1	19890093	XWSBPBHVDIWQEH-HXUWFJFHSA-N	477.970	2.423	0	40	JEAB	
CN(c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)c1ccccc1	19937846	DCZDBPYHKKKRGX-UHFFFAOYSA-N	475.548	2.177	0	40	JEAB	
COc1ccc(-c2cc(C(=O)NCc3ccc(C)cc3)n[nH]2)cc1S(=O)(=O)N1CCOCC1	21806486	HZTNAHNGNJSGQJ-UHFFFAOYSA-N	470.551	2.345	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1C	22247277	YAIBWBLMAMKNQH-NRFANRHFSA-N	456.568	2.296	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)CC1	22276050	GZDWTOHRAAAMKI-UHFFFAOYSA-N	455.581	2.092	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N2CCOCC2)cc1	23555117	DJMYQSGVYGBXQY-HSZRJFAPSA-N	473.595	2.283	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(C(=O)OC)cc4)sc3nc2=O)cc1	26779397	UGNOQXNICKJRNF-XSFVSMFZSA-N	463.515	2.225	0	40	JEAB	
CC(C)n1ncc2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)cnc21	31496761	CPRJIJTUNWHLHC-AWEZNQCLSA-N	459.528	2.479	0	40	JEAB	
COC(=O)c1ccc(N2CCCC2)c(NC(=O)C(=O)N[C@H](c2nnc3n2CCC3)C(C)C)c1	95394000	CZVQKGVXMGUHOJ-IBGZPJMESA-N	454.531	2.063	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222423348	IGFKTTSVTMNZRV-QGZVFWFLSA-N	459.568	2.127	0	40	JEAB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)s1)c1ccccc1	222656584	ZPUIATWBZUSUQR-UHFFFAOYSA-N	471.564	2.391	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223211555	FWQHTYGDCXXYGZ-LJQANCHMSA-N	495.573	2.162	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F	224817974	YSRVHLGVUKHJIL-UHFFFAOYSA-N	499.586	2.032	0	40	JEAB	
O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1cc[nH]n1	257208264	BLJTWACHWSPRCK-LWSSLDFYSA-N	465.529	2.050	0	40	JEAB	
COc1ccc2c(c1)OC[C@H](C(=O)N(C)CCN(C)C(=O)[C@H]1COc3cc(OC)ccc3C1)C2	622609408	NXJCFFURJLEJPK-WOJBJXKFSA-N	468.550	2.423	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(=O)O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	2130891	WJKVOLAHPVLOCG-VLMJQKPGSA-N	477.517	2.097	0	40	JEAB	biogenic
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3F)[nH]c2=O)cc1OC	2712605	MFOOCLWOSWINKK-UHFFFAOYSA-N	473.486	2.492	0	40	JEAB	
COc1ccccc1NC(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1	2712615	WYCQJSTXKPQBLS-UHFFFAOYSA-N	485.522	2.361	0	40	JEAB	
CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F	4001707	DDXCBQQMWCQTKJ-GOSISDBHSA-N	489.476	2.264	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	4034986	VGADILUQHBTDHB-UHFFFAOYSA-N	463.508	2.073	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1	6550992	REYFWBKCYFIDKI-LJQANCHMSA-N	485.566	2.493	0	40	JEAB	
COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(OC)cc3)n2)cc1	6973468	XTAVAMRRHKSOGE-UHFFFAOYSA-N	478.553	2.445	0	40	JEAB	
CSC[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O	8918114	RFBBHVXDVLMVOM-OALUTQOASA-N	493.626	2.293	0	40	JEAB	biogenic
Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)N4CCCC[C@@H]4C)n3)=C2)cc1	9290166	SZOUGAGIFQMGRB-KRWDZBQOSA-N	498.609	2.403	0	40	JEAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3sccc3C(N)=O)C2=O)cc1	9513040	XXTBJAXITMORQR-UHFFFAOYSA-N	494.529	2.298	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1	9579439	YVQAOIOGFJLVIS-HNNXBMFYSA-N	463.610	2.340	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(N2CCCC2=O)c1	9669573	ASSYILYVWAMFDR-UHFFFAOYSA-N	457.552	2.406	0	40	JEAB	
COc1cccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c1OC	9991437	JEEPJNRTKBKNGB-UHFFFAOYSA-N	454.570	2.035	0	40	JEAB	
CC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4cccc(-n5cnnn5)c4)C3=O)cc2)CC1	12543877	PCSCOYZTESIMAR-RUZDIDTESA-N	488.552	2.304	0	40	JEAB	
CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1	12685309	FWLYRMMORZBUDQ-UHFFFAOYSA-N	467.569	2.030	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1CN1CCOCC1	12872219	INIUYAMZQXBVPN-UHFFFAOYSA-N	482.606	2.020	0	40	JEAB	
C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	12973891	IPIKQZAKCBJNOY-OXJNMPFZSA-N	459.568	2.462	0	40	JEAB	
CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3ccc(-n4ccc(C)n4)nn3)CC2)c1	13009319	XGOMMCNFBXJTLV-UHFFFAOYSA-N	472.571	2.279	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	15735090	QWXVWAMSGKGECC-UHFFFAOYSA-N	465.597	2.285	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	16025079	DVKQFYMCZUTXCZ-FDGPYGQJSA-N	469.925	2.045	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CSc1nnnn1Cc1cccs1	21761706	RKEBBZXXTYBUNX-UHFFFAOYSA-N	478.625	2.105	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)NCC1(N2CCOCC2)CCCCC1	23673498	JPMLWEONZPSKDN-UHFFFAOYSA-N	463.022	2.249	0	40	JEAB	
CCCc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H]3CN(CC(C)C)CCO3)CC2)cc1	25139876	HVUGINOENMJOCJ-NRFANRHFSA-N	466.648	2.012	0	40	JEAB	
COc1ccc(-c2nonc2NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1	27985833	AJYPLBRKJCPPHH-AWEZNQCLSA-N	457.512	2.432	0	40	JEAB	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@]34O[C@](OC)(OC3(C)C)[C@H](O)C[C@]4(C)[C@@H]1C2	35465368	ALJZEGCNMPANDZ-PPBMKBTPSA-N	490.549	2.384	0	40	JEAB	biogenic,in-vitro
COc1ccc(N2C(=O)CN(CCc3ccccc3OC)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	55408663	CDFLVHZMUDBVQX-RBUKOAKNSA-N	464.971	2.414	0	40	JEAB	
Cc1cccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1	57093632	OUZDNFNNBWIDAQ-UHFFFAOYSA-N	458.566	2.113	0	40	JEAB	
CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc(O)cc3)CC2)cc1	58306550	WGHYEZVVQTWLGQ-KRWDZBQOSA-N	459.568	2.169	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4C(=C(N)S[C@H]3C2=O)C(=O)Oc2c(OC)cccc24)c1	107168033	LDXNJBAAYBUWAT-GPMSIDNRSA-N	468.487	2.190	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(=O)c2c1nc(CO)n2CCC	107487269	RXJONEVIPBDIBR-XLAORIBOSA-N	459.591	2.003	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)c(OC)c1	139034043	DMLAVGIAWLAUNM-HNNXBMFYSA-N	455.467	2.197	0	40	JEAB	
CC(C)Cc1nc2ccccc2n1CC(=O)N[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257208951	BOFUBUOSSOSHMS-ZJBJCVSYSA-N	462.558	2.228	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)cc2)CC1=O	408662100	XBXOVPVWCFJPEJ-ZDUSSCGKSA-N	475.885	2.032	0	40	JEAB	
C[C@@]1(C(=O)N2CCN3CCn4c(C(=O)NCc5ccc(F)cc5)nnc4[C@@H]3C2)CC=CCC1	585109905	JRFWEPQZSDZEEG-YADARESESA-N	452.534	2.293	0	40	JEAB	
CC(=O)N[C]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O	1560403815	JVUICMUWXDHICT-AOIWGVFYSA-N	483.641	2.412	0	40	JEAB	
O=C(C[C@@H]1OC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)CC[C@@H]12)NCCN1CCNC1=O	1565551534	HEZZBLBJIKCLSH-QRQLOZEOSA-N	454.493	2.074	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2	2134640	SJKJSERKFFLCHQ-DOGKRZLPSA-N	467.909	2.434	0	40	JEAB	biogenic
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccs3)cc2)nc(OC)n1	2264990	BFJXZDIQWDIYCK-UHFFFAOYSA-N	493.592	2.412	0	40	JEAB	
CC(=O)Nc1cc2c(cc1NC(=O)Cn1nc(-c3ccc4c(c3)OCCO4)ccc1=O)OCCO2	8680694	PSWGLPVAALLVPT-UHFFFAOYSA-N	478.461	2.050	0	40	JEAB	
CNC(=O)[C@@H]1CN(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	8709544	VUXDIBKNMHQNLL-QFIPXVFZSA-N	483.546	2.319	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(F)cc2)c(C)c1N(C)S(C)(=O)=O	8754082	GXMWASOTPMJFQT-UHFFFAOYSA-N	457.549	2.145	0	40	JEAB	
NC(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc(C(N)=O)c1	9120538	HUGFCRWSOWHCOH-OAQYLSRUSA-N	460.490	2.361	0	40	JEAB	
CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1ccccn1	9303985	GWHLUWGIUZWDGF-MJGOQNOKSA-N	476.624	2.359	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)NC[C@@H]1COc2ccccc2O1	9643362	VKVWOVCKEODRFE-GOSISDBHSA-N	485.541	2.291	0	40	JEAB	
COc1ccc(N[C@@H]2CC(=O)N(c3c(C)cccc3C)C2=O)cc1S(=O)(=O)N1CCOCC1	9662934	BJYSCUUFYHRMTH-GOSISDBHSA-N	473.551	2.077	0	40	JEAB	
O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc2c(c1)OCO2	9674808	BVEAYDUQUSQYBE-SJORKVTESA-N	472.255	2.110	0	40	JEAB	
O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1	9701911	PDKMAXJIONELIM-CABCVRRESA-N	475.596	2.001	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1c[nH]nc1-c1ccccc1	9885144	KXTFJCICLZHTIJ-UHFFFAOYSA-N	488.953	2.420	0	40	JEAB	
COc1ccccc1C(=O)NCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	10214858	CYPFRBXEZXZBSW-UHFFFAOYSA-N	453.495	2.421	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nc(-c3cccs3)no2)CC1	12567615	MKOZZTCZVHVFQL-UHFFFAOYSA-N	462.553	2.466	0	40	JEAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccc(Cn2nnc3ccccc32)cc1	12820220	GWKNEFHEXBGBEQ-UHFFFAOYSA-N	491.573	2.431	0	40	JEAB	
CN(C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1	12921372	DUWFYHOZVZPJMW-GOSISDBHSA-N	471.000	2.176	0	40	JEAB	
CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21	12997077	NTVUIUAVAGUBHH-UHFFFAOYSA-N	492.548	2.414	0	40	JEAB	
COc1ccccc1C[C@@H](NC(C)=O)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1	13085268	KBKJIMWINKEYQF-JOCHJYFZSA-N	452.555	2.233	0	40	JEAB	
COc1ccc(CC[C@@]2(C)NC(=O)N([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)C2=O)cc1	13164957	VFADIHBAJLZBTG-IZHWHUGBSA-N	453.495	2.372	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N[C@H]4CCS(=O)(=O)C4)cc3s2)cc1	13692147	FVMRKLHGADMFJY-ZDUSSCGKSA-N	481.577	2.023	0	40	JEAB	
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCOCC2)on1)N1CCN(c2ccccc2)CC1	15673795	IGGYDSJLEUSSIN-VXKWHMMOSA-N	467.614	2.014	0	40	JEAB	biogenic,in-vitro
COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	16025240	PZBBIBNGFNMMLT-MSZDEVHKSA-N	476.508	2.307	0	40	JEAB	
CCn1c(COC(=O)CCN2C(=O)COc3ccccc32)nc2cc(S(=O)(=O)N(C)C)ccc21	17989625	AMAOCPSQWMWDDA-UHFFFAOYSA-N	486.550	2.165	0	40	JEAB	
Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c12	19822801	PZGNPPYMBXXXHY-OAQYLSRUSA-N	458.628	2.414	0	40	JEAB	
COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1)C(=O)OC	20738039	QGXOAMIANUEBNC-MAUKXSAKSA-N	479.331	2.324	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(F)cc2)cc1	22829538	UKDXTWOKWNWGKR-UHFFFAOYSA-N	462.591	2.083	0	40	JEAB	
Cc1ccc(Cn2nc(C)c3cc(C(=O)N4CCN(C(=O)CN5CCOCC5)CC4)sc32)cc1	24966097	KFOMKCSZAVYBIU-UHFFFAOYSA-N	481.622	2.380	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCn3c(=O)oc4cc(Cl)ccc43)CC2)c1	25837277	BLUXGIJAQPPFHC-UHFFFAOYSA-N	491.953	2.374	0	40	JEAB	
O=C(CCNS(=O)(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	29649081	ZKKYTZGUZWEZKK-UHFFFAOYSA-N	457.599	2.230	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1	33939892	ZHPYJZZZKXKBRN-QCWJHFFHSA-N	458.559	2.423	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(Cc4cccnc4)CC3)c[nH]c2c1	36353986	FGSFSRBTMDTGEO-AWUSRGSFSA-N	463.494	2.086	0	40	JEAB	
CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3sc(-n4cccc4)nc3C)c2n1	36655722	PYWANXOTYHBEMX-UHFFFAOYSA-N	484.611	2.370	0	40	JEAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(C)C2=O)cc1OCC	409193792	MMMUDGAWNMSGEE-KPKJPENVSA-N	474.251	2.154	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@@](O)(COc2ccc(C)cc2)C1	585282360	IFVQIBBAUFPLGB-MHZLTWQESA-N	485.600	2.440	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2nc3ccccc3s2)CC1	3256350	YTUMEMRLQZKYRQ-UHFFFAOYSA-N	472.592	2.280	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1	3407685	WTXGQGHAQDAFCU-LQPUYASZSA-N	473.338	2.448	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1	6014837	BREMMKOYMPXWEK-UHFFFAOYSA-N	472.519	2.075	0	40	JEAB	
O=C1Nc2ccc(Br)cc2C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)[C@@H]12	8297869	LPKRDSDTVICSFA-JSGCOSHPSA-N	456.343	2.024	0	40	JEAB	biogenic,in-vitro
CCOc1cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)ccc1OCC(=O)N1CCOCC1	8733810	AOWXHEPQKJTMOB-UHFFFAOYSA-N	481.549	2.380	0	40	JEAB	
COCCNC(=S)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2OC)c1	8826145	AHDWXEHEXOBQJK-UHFFFAOYSA-N	480.612	2.265	0	40	JEAB	
COc1ccc(Cc2nnc(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)o2)cc1	8902009	KFLAICPZRSYXNH-UHFFFAOYSA-N	459.528	2.293	0	40	JEAB	
COCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1	9095607	IPCOAWXUAICPQR-MRXNPFEDSA-N	461.540	2.002	0	40	JEAB	
O=C1COc2ccc(C(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)cc2N1	9257782	BXOPKCHSKNDSDI-UHFFFAOYSA-N	465.535	2.469	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C	9508976	FFKRLLCZGMIGMP-UHFFFAOYSA-N	485.566	2.232	0	40	JEAB	
COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c4nonc34)CC2)cc1OC	12409747	KBYCKUNFMNCFNO-UHFFFAOYSA-N	494.957	2.359	0	40	JEAB	
CNC(=O)[C@H]1CN(CC(=O)Nc2ccc(I)cc2)c2ccccc2O1	12516974	DJHRYMQCPTUMPR-MRXNPFEDSA-N	451.264	2.243	0	40	JEAB	
COc1ccccc1CCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C	12950718	JXVMBSHGONBMRH-UHFFFAOYSA-N	476.551	2.139	0	40	JEAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	13503000	HHGYHKNDKODVBT-UNMCSNQZSA-N	495.642	2.209	0	40	JEAB	
COc1ccc(CCNC(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)cc1OC	13726678	MUMLPJIPRGQYJL-UHFFFAOYSA-N	478.549	2.080	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN([C@@H](C(=O)NC3CC3)c3ccccc3)CC2)cc1	14252880	FJNBWWMVXJBZEA-OAQYLSRUSA-N	456.568	2.004	0	40	JEAB	
O=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20714006	CXNGFJWTBHCBDH-UHFFFAOYSA-N	475.549	2.309	0	40	JEAB	biogenic
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O	20757008	KAMZZEXAJMOTQQ-HRGDABNKSA-N	472.545	2.394	0	40	JEAB	biogenic
COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC(C)C)cc1)N(C)CC3)OCO2	20758638	LQEKCVPFFAGVJZ-IBGZPJMESA-N	450.499	2.115	0	40	JEAB	biogenic
CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21	21946066	BJAQCMNBVMUMLR-UHFFFAOYSA-N	463.508	2.464	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(F)cc2)cc1	22934622	TUFXKBQEAZFJAN-UHFFFAOYSA-N	492.617	2.173	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cc(OC)cc(OC)c1	25355903	SKQZCLPGKOLIRQ-UHFFFAOYSA-N	490.509	2.079	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1C	32738201	PVOBJNAPIBFABM-UHFFFAOYSA-N	488.610	2.029	0	40	JEAB	
CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1	35292573	RKBULFZACFCAMF-UHFFFAOYSA-N	487.376	2.089	0	40	JEAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)cc1F	35338787	OIVKRNDGXIJYEF-UHFFFAOYSA-N	488.585	2.315	0	40	JEAB	
COc1ccc(CC(=O)N2CCN(c3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2)cc1	35597087	ACHKFJKFPVCKNH-UHFFFAOYSA-N	488.595	2.465	0	40	JEAB	
COc1ccc(C(=O)NCCCN2CCN(C)C[C@H]2c2ccccc2)cc1S(=O)(=O)NC1CC1	40081471	ODYXHAYRUVGZMF-QFIPXVFZSA-N	486.638	2.245	0	40	JEAB	
O=C(NCCN1CCOCC1)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1	49421231	YZLQZVIMANSHQO-GOSISDBHSA-N	467.595	2.316	0	40	JEAB	
COc1ccccc1CN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21	55408299	CPWYSHXSJKIEDK-ZWKOTPCHSA-N	465.369	2.472	0	40	JEAB	
CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C	95629670	ASANYKSLSJDAJL-DSXMGRQXSA-N	489.569	2.113	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CCCC3)C(=O)[C@H]24)no1	100431550	TZHDDIARQGFJSU-PXKOIKFJSA-N	468.554	2.464	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1	103079918	FOLFZQFBCOGWOB-BSYVCWPDSA-N	479.967	2.491	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1	103120791	RZFRJTBDCUZOHM-WJTDDFOZSA-N	498.586	2.006	0	40	JEAB	
C[C@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(C(N)=O)cc1	113482402	UAIVGZCGDFYQDX-DZKIICNBSA-N	456.593	2.412	0	40	JEAB	
O=C(CN1C(=O)S/C(=C/c2ccc(I)cc2)C1=O)N1CCOCC1	214307237	WPKRJTVJDKQCOH-UKTHLTGXSA-N	458.277	2.186	0	40	JEAB	
C[C@@H](NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)OCCO2	222691901	ZRDGWKNCOWTYBI-HUUCEWRRSA-N	462.524	2.261	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223825746	VISVJYXQKVEBBS-INIZCTEOSA-N	475.542	2.304	0	40	JEAB	
COc1ccc(CCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C	224495065	YKKSZGHAZBCYPB-UHFFFAOYSA-N	462.568	2.152	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224988959	HRFMEPCMJYNDHS-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
O=C(COc1ccc(F)cc1)N1CCN(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)CC1	612241736	HAOKXSJZOMXCHC-UHFFFAOYSA-N	480.422	2.320	0	40	JEAB	
CCC(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	2140371	UKWLZBCJIHPMCC-PGUXBMHVSA-N	451.807	2.364	0	40	JEAB	
Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3283637	LHSFDJFNPZKRMR-UHFFFAOYSA-N	488.349	2.392	0	40	JEAB	
NC(=O)c1cc(NC(=O)COC(=O)c2cc(Br)ccc2Cl)cc(C(N)=O)c1	3444583	YUCHBOVJQIUNSV-UHFFFAOYSA-N	454.664	2.096	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1	4162302	TUQDHPJNHKKAEA-UHFFFAOYSA-N	489.638	2.365	0	40	JEAB	
COc1ccccc1CNC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O	9119961	FKPFESMGEBAJPP-UHFFFAOYSA-N	475.549	2.389	0	40	JEAB	
Cc1ccc(CN(CCc2ccccc2)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1	9200193	GKWYTLFKPRVEBO-UHFFFAOYSA-N	451.552	2.075	0	40	JEAB	
CCOC(=O)/C=C/C(=O)Nc1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1N1CCOCC1	9491136	RQFQHFJSYQRNIT-ZHACJKMWSA-N	489.550	2.390	0	40	JEAB	
COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cn1	9736028	GSDZJFSHTPLCFW-UHFFFAOYSA-N	469.361	2.069	0	40	JEAB	
Cc1cc(NC(=O)CN(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)n(-c2ccccc2)n1	10216567	YLDBVZDNCPPMIQ-HXUWFJFHSA-N	470.599	2.424	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCc2ccc3cc(OC)ccc3c2)c1	11123415	PFZWYTOXEZLVBP-UHFFFAOYSA-N	457.552	2.357	0	40	JEAB	
COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1	11964141	MMRGBQAUWCOZJK-UHFFFAOYSA-N	483.550	2.014	0	40	JEAB	
C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N1c2ccccc2NC(=O)C1(C)C	12818714	UPINVZIIYUBZOF-NSHDSACASA-N	465.915	2.297	0	40	JEAB	
COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	13145556	XKZVYHRILXQFPS-UHFFFAOYSA-N	454.932	2.308	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](C)c3nnnn3C[C@@H]3CCCO3)cc2c1	13510392	ZEOCTAOAZJBHRP-JXFKEZNVSA-N	456.547	2.038	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1	14170904	AZWDBOYPYQNLTI-DZFGPLHGSA-N	472.611	2.428	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	20760252	KCYWLJXGKNZHBW-MSZDEVHKSA-N	458.518	2.168	0	40	JEAB	biogenic
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	22790841	QMYWVGOGUSRBRI-RDGATRHJSA-N	496.633	2.178	0	40	JEAB	
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cc(S(C)(=O)=O)ccc2F)c1OC	23075490	RUHDZRUBRYVXLC-QPJJXVBHSA-N	459.473	2.145	0	40	JEAB	
COc1ccc(OCCN2CCN([C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2)cc1	23285729	LNCHIHDGEHZJNG-INIZCTEOSA-N	494.514	2.252	0	40	JEAB	
O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	23751970	VGYNUJXOUPAKCW-NRFANRHFSA-N	491.573	2.321	0	40	JEAB	
CN(CC(=O)N1CCN(Cc2ccccc2)CC1)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2	23819988	XTPQHJKBCGOKCZ-DEOSSOPVSA-N	492.620	2.398	0	40	JEAB	
COc1cc2nc(CN3CCOCC3)n(CC(=O)Nc3ccc4c(c3)CCC4)c(=O)c2cc1OC	24573545	CUKFLQXOHLXOKO-UHFFFAOYSA-N	478.549	2.373	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4cc(C)no4)CC3)CC2)cc1	32756745	UOVXBYCPUOXNDP-UHFFFAOYSA-N	476.599	2.127	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)NC(=O)N[C@@H]1CC	32837715	XCUGBQYPQLRIGO-CQSZACIVSA-N	452.891	2.496	0	40	JEAB	
Cc1ccc(CN2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)CC2=O)cc1	32990793	ULNHHIBVQGGUSS-QFIPXVFZSA-N	469.607	2.493	0	40	JEAB	
COc1ccccc1N1C[C@@H](C(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)CC1=O	33498774	XDNLJYGEBKLQEH-ZVCOJXFSSA-N	466.519	2.296	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCC2	89984828	DJGBSTMHBICLTB-UHFFFAOYSA-N	483.637	2.420	0	40	JEAB	
COc1ccccc1CNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1	101487361	SEMFUSKZSWOUDO-HDICACEKSA-N	491.585	2.352	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3O[C@@H](C)C(=O)OC)C2=O)o1	108204748	MAJWHCRGRVMSEO-GQVHDAKQSA-N	458.423	2.108	0	40	JEAB	
COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1	138877816	OGMKXZCRFSYLSV-CQSZACIVSA-N	490.310	2.133	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222560698	ONBIXSJYZNYTDF-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223051326	MRJPNOPIVJUKRH-HXUWFJFHSA-N	471.579	2.473	0	40	JEAB	
COc1ccc(CN(C)C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	223797584	MCEKLXKTTVKJRF-UHFFFAOYSA-N	452.529	2.000	0	40	JEAB	
COc1ccc(OC)c(CNC(=O)c2nc([C@@H]3CCCN(S(C)(=O)=O)C3)n3ccccc23)c1	306127767	GHDJCBFRVQYVSD-MRXNPFEDSA-N	472.567	2.421	0	40	JEAB	
CCOc1ccc(N(CC(=O)N[C@@H](C)COC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408623226	DWRGXJPEKVPUIU-INIZCTEOSA-N	466.556	2.449	0	40	JEAB	
CCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704369	MOFOFPTVBLEAJC-HNNXBMFYSA-N	461.540	2.391	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccc(OC)cc1	409115412	JDBQCOOLRMWZOC-AGGMBTAESA-N	489.553	2.438	0	40	JEAB	
CCn1c(C)nc2cc(C(=O)N3CCC[C@@]3(COC(C)=O)CC(=O)N3CCOCC3)ccc21	643586968	NKSNCIFWRIFOCT-DEOSSOPVSA-N	456.543	2.151	0	40	JEAB	
CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)c1cnccn1)CC2=O	958317849	SQXDURSXYCXQCU-SFTDATJTSA-N	491.592	2.447	0	40	JEAB	
COc1cc2c(cc1OC)[C@@H](c1c(O)[nH]c(=O)n(-c3ccc(Br)cc3)c1=O)NCC2	2129722	ZWLPLTVHVCFZHQ-SFHVURJKSA-N	474.311	2.246	0	40	JEAB	biogenic
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1	8777055	HXDSOBCETIELRQ-OAHLLOKOSA-N	491.639	2.196	0	40	JEAB	
Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)n2)cc1	9206474	UDLARIQOIAPCTD-UHFFFAOYSA-N	480.955	2.312	0	40	JEAB	
CCOc1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1	9327344	NFRLIYVGTNKRGZ-UHFFFAOYSA-N	472.548	2.002	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)cc1	9501096	PVZFASPVKNYOLO-UHFFFAOYSA-N	484.372	2.004	0	40	JEAB	
O=C(COc1ncnc2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9580741	WKGWKWOFXGSBSR-UHFFFAOYSA-N	462.915	2.322	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NC2CC2)ccc1Br	9743882	LSPGDJWXTXHGGB-UHFFFAOYSA-N	451.302	2.312	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4ccccc4[nH]c3=O)CC2)cc1	11527534	OCTWXEJIMCTOHY-UHFFFAOYSA-N	468.535	2.070	0	40	JEAB	
O=C(NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1)c1cccnc1	12360426	JOVZIQFJDPUHFZ-UHFFFAOYSA-N	459.388	2.041	0	40	JEAB	
O=C(CN1CCOCC1)N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1	12558645	NDCUZXNQIKNSCZ-UHFFFAOYSA-N	468.583	2.097	0	40	JEAB	
O=C(c1cccc(I)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	12617422	VIQFTEQMNXJTOP-UHFFFAOYSA-N	480.331	2.319	0	40	JEAB	
C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1cc2ccccc2o1	12802352	PORFPXVWUJGWBE-FATZIPQQSA-N	459.466	2.053	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC)cc1	13005838	JJLLINXCBJRNEP-OWSFEGEDSA-N	455.580	2.430	0	40	JEAB	
COc1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2COCCO2)cc1	13512971	DPAVGCVCLYENKO-HXUWFJFHSA-N	458.536	2.451	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CN3CCOCC3)on2)CC1	15673790	YGULMVYBDCMWNY-VXKWHMMOSA-N	497.640	2.023	0	40	JEAB	biogenic,in-vitro
O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1nc2ccccc2s1	15823705	JKDRQGUSPVMBOX-UHFFFAOYSA-N	471.608	2.405	0	40	JEAB	
COc1cccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(C)c3)CC2)c1	16349395	GMFZQNDHSOVOFY-UHFFFAOYSA-N	474.565	2.126	0	40	JEAB	
CCn1c(CCC(=O)Nc2ccc3c(c2)NC(=O)CO3)nc2cc(S(=O)(=O)N(C)C)ccc21	22007270	QVEDJNCJUMNIPE-UHFFFAOYSA-N	471.539	2.209	0	40	JEAB	
COc1cc(F)c(S(=O)(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cc1OC	23148802	JGKOURJQDKMSLX-UHFFFAOYSA-N	451.520	2.224	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)CC1	23968122	XXPKSZMRWLHKIC-XMMPIXPASA-N	497.577	2.176	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](C)N4C(=O)c5ccccc5C4=O)CC3)n2)cc1	24115468	QZJFNOSLEYWBQA-MRXNPFEDSA-N	475.505	2.074	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCc3sccc3C2)c1)c1cnc2n(c1=O)CCS2	25756455	CQUPIBPRBMOWEZ-UHFFFAOYSA-N	474.589	2.410	0	40	JEAB	
CN(C)CCNC(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1	31814365	MVASTYPHJYFOQM-SANMLTNESA-N	493.608	2.168	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCC2)NC(=O)N[C@H]1C	32854488	FPLGOYNNEYYLNV-LBPRGKRZSA-N	470.931	2.098	0	40	JEAB	
Cc1c(Cl)cccc1NC(=O)Cn1nc2c(N3CCOCC3)nc3ccccc3n2c1=O	35425672	DPHZFXYOAKGMRV-UHFFFAOYSA-N	452.902	2.481	0	40	JEAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3c(C)noc3C)CC1)cn2CC(=O)O	36359558	NGYNVARWDMJNEU-JOCHJYFZSA-N	456.499	2.283	0	40	JEAB	
COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1F)C(=O)OC	36580056	JHTSGPSOJNLFAS-QAPCUYQASA-N	452.870	2.354	0	40	JEAB	
O=C(NCC1CCN(C(=O)/C=C/c2ccco2)CC1)C(=O)Nc1cccc(N2CCCC2=O)c1	49523600	SPZQSUPWKJFYFY-CMDGGOBGSA-N	464.522	2.413	0	40	JEAB	
NC(=O)C1CCN(CCc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)cc2)CC1	58195238	ZUAZSWDNBIKLRW-IBGZPJMESA-N	478.549	2.147	0	40	JEAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)NC1(c2cccc(Br)c2)CCOCC1	70039070	ULBBCJXVMXNKAP-UHFFFAOYSA-N	450.333	2.436	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1	71328414	UJMLMIKNZIFQQA-UHFFFAOYSA-N	477.433	2.217	0	40	JEAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1C)CC(O)=N2	72403236	IQAVIAUJQDZXTH-KGLIPLIRSA-N	481.542	2.144	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224022986	SDVSHTMEKRJIDV-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1	224428966	SBONJMSERWWPQC-UHFFFAOYSA-N	469.357	2.279	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225421938	FDMPCGQGDPAOPL-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)n2)cc1	225502339	YRAKJEPLCOYPLN-UHFFFAOYSA-N	486.550	2.471	0	40	JEAB	
COc1ccc(OC)c(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)c1	230096840	AWFHZSZTUZPPQI-WOJBJXKFSA-N	464.971	2.414	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2	260574340	UDIIVROTTQSRGB-QGZVFWFLSA-N	475.567	2.043	0	40	JEAB	
CS(=O)(=O)N1CCC[C@H](c2nc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccn23)C1	306138453	RXUGULCHZRRQBC-IBGZPJMESA-N	467.595	2.436	0	40	JEAB	
COc1ccc(-c2nnc(CN(C)C(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)o2)cc1OC	408714423	QJHBIPWKHNOQSS-HZPDHXFCSA-N	456.499	2.278	0	40	JEAB	
COCCn1nc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)n(C2CC2)c1=O	585233980	XOJXDFZQQXLLFN-CYBMUJFWSA-N	458.943	2.387	0	40	JEAB	
O=C(Cc1ccc(Cl)cc1)N1CC[C@](O)(CN2CCN(Cc3ccc(F)cc3)CC2)[C@@H](O)C1	585286780	UVFZAGPQNQSBAC-ZCYQVOJMSA-N	475.992	2.164	0	40	JEAB	
COc1cccc(CN2CC3(C2)[C@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)n1	1549166331	CVGBEWJSDZSMDB-DEOSSOPVSA-N	477.609	2.067	0	40	JEAB	
CC(N[C@@H](c1cccc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O)=C1C=C[C](Br)C=C1	1560408721	DVCROPCPNVDBRJ-QGZVFWFLSA-N	453.209	2.309	0	40	JEAB	
O=C1C[C@@H](Cc2ccc(NC(=O)NCc3ccccc3CN3CCC[C@@H]3CO)cc2)C(=O)N1	1674904747	ZNZISKIOLGTCSF-IFMALSPDSA-N	450.539	2.170	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N3)cc1	1879216	SWFKKNCFFDVPCN-HXUWFJFHSA-N	462.359	2.113	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(=O)O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1	2132249	XCSBOTNCFSCJRX-WKVINZIJSA-N	497.935	2.442	0	40	JEAB	biogenic
CCOC(=O)[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12	2315051	KREYQEYDWMIWQD-GDBMZVCRSA-N	498.561	2.060	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCC2=O)ccc1Cl	3307525	SSJFGAOTYUOLFI-UHFFFAOYSA-N	450.900	2.471	0	40	JEAB	
CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21	3309946	YIVQLMXGUHZSOG-GOSISDBHSA-N	455.536	2.375	0	40	JEAB	
CCOCCCNC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O	4101240	VBFWPXMUTSDBME-VWLOTQADSA-N	499.564	2.173	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccccc1	8601536	KTVJETPZCACCQY-NRFANRHFSA-N	456.520	2.278	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NC[C@@H]1CCCO1	8661786	KNMLWENSBYOSCE-KRWDZBQOSA-N	452.536	2.097	0	40	JEAB	
C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)Nc1ccccc1F	9093279	XGWDECGQHILANS-AWEZNQCLSA-N	476.530	2.466	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)N[C@H]1CCS(=O)(=O)C1	9390365	HCWKVQXNIWXUAZ-ZDUSSCGKSA-N	463.968	2.435	0	40	JEAB	
Cc1ccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	9517508	QVTIGNOKHVGNGN-UHFFFAOYSA-N	491.529	2.462	0	40	JEAB	
O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(S(=O)(=O)C(F)F)cc1	9553265	HMEVSUMJHOZVJX-UHFFFAOYSA-N	456.442	2.328	0	40	JEAB	
Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(C[C@@H]4CCS(=O)(=O)C4)n3C)c2C)no1	9862079	RSBOVYKCRSBEIO-HNNXBMFYSA-N	463.585	2.471	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)c2ccccc2S1(=O)=O	10188080	OWIASNNEMSRJRX-LBPRGKRZSA-N	492.560	2.116	0	40	JEAB	
O=C(/C=C\c1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1	10256361	KKDQUOSPSCIBCW-WAPJZHGLSA-N	473.468	2.440	0	40	JEAB	
CCCCOc1ccc([C@@H](CCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)C(=O)O)cc1	12296182	VAUFANDAXZTVSB-PHXBYCTMSA-N	478.567	2.446	0	40	JEAB	biogenic
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	13715484	WPLLQFKGLZEKQA-HXUWFJFHSA-N	499.586	2.030	0	40	JEAB	
CCOc1cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OCC(N)=O	14009406	LNLMNQKAYISBPI-PXNMLYILSA-N	472.885	2.134	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1	14135536	CTZXTJHSMNPKBH-HXUWFJFHSA-N	473.551	2.448	0	40	JEAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	14932172	NYTPXCJSVWGFER-IAGOWNOFSA-N	484.578	2.383	0	40	JEAB	
Cc1ccc(-n2c(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)nc1	18439481	ZFPOTFKIKMXSFK-JKSUJKDBSA-N	472.592	2.215	0	40	JEAB	
COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	19925402	CMRUOZXCCZSNSU-XUZZJYLKSA-N	497.617	2.010	0	40	JEAB	
CCN(CC)C(=O)CSc1nnc(SCc2nc(N)nc(Nc3ccccc3C)n2)n1N	22533125	UITZTIPNMLXNLW-UHFFFAOYSA-N	474.620	2.064	0	40	JEAB	
O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1	22808972	RTMMSSWZXBFTTJ-GOSISDBHSA-N	488.576	2.439	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccccc3OC(F)(F)F)CC2)C1	22848474	UNTFPNCDQJGZDN-ROUUACIJSA-N	470.536	2.324	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)N2CCOCC2)cc1	23865346	DTMHZASUUDYYLM-JOCHJYFZSA-N	459.568	2.038	0	40	JEAB	
COc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCCO5)C3=O)n2)cc1OC	25254783	WTPKOYVXDNYVHF-HSZRJFAPSA-N	466.450	2.492	0	40	JEAB	
CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3)C(=O)O	33666017	RBLZLIHEPFBPQG-LRTDBIEQSA-N	458.511	2.091	0	40	JEAB	biogenic
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	44899734	MHLCKOSXRBSDRW-AWEZNQCLSA-N	452.529	2.364	0	40	JEAB	
COC(=O)C[C@@H](c1ccc(OCCN2CCCC2=O)cc1)c1c(O)nc2ccccn2c1=O	96114529	WQZDFTIUKIIQEO-SFHVURJKSA-N	451.479	2.096	0	40	JEAB	biogenic
O=C(NCc1cccs1)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(C2CC2)C(=O)[C@H]13	100431872	IMZNZOVDLMPSLS-JPNCOXSSSA-N	455.580	2.126	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223665161	QGRJEGMFEMFKDT-LJQANCHMSA-N	460.600	2.161	0	40	JEAB	
COc1ccccc1N(CCCC(=O)NCc1ccccc1CN1CCOCC1)S(C)(=O)=O	224460753	BAWOZYCBNRTFMG-UHFFFAOYSA-N	475.611	2.390	0	40	JEAB	
C[C@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	260922308	GFPVDBRBGMFGDH-STQMWFEESA-N	460.524	2.400	0	40	JEAB	
Cc1nc(CN2CCC3(CC2)c2nnc(C(=O)NCCc4ccccc4)n2CCN3C)cs1	306134903	OBECVHGKLVKFGF-UHFFFAOYSA-N	465.627	2.452	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)NC(C)C	408702815	OQUBJCMAUIKRRG-UHFFFAOYSA-N	461.540	2.107	0	40	JEAB	
O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2cccnc2)CCO1)N1CCOCC1	585282857	BENLJGWDDGBJLL-HSZRJFAPSA-N	459.930	2.274	0	40	JEAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C(=O)OCC)[C@H]1c1cccs1	2234345	BMBQXCMFLGSXOJ-SZGZABIGSA-N	488.612	2.063	0	40	JEAB	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccccc1N1CCOCC1	2649657	DKNMBTSFOYEXLE-UHFFFAOYSA-N	465.337	2.315	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc2c(c1)OCO2	2660897	JSXQAVSIBPALDS-UHFFFAOYSA-N	452.510	2.059	0	40	JEAB	
CCN(C(=O)CSc1nnc(-c2ccccc2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3347737	SLHCYQXPZMCQJL-UHFFFAOYSA-N	478.534	2.362	0	40	JEAB	
COC(=O)c1cc(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc(C(=O)OC)c1	9377801	WABUBRRDXUWPQW-UHFFFAOYSA-N	493.501	2.413	0	40	JEAB	
O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1-n1cncn1	9548625	VDVGNKYRNJUSPK-LBPRGKRZSA-N	454.438	2.182	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C	9665403	JAKNJDBILPVVKM-OXFYSEKESA-N	452.573	2.114	0	40	JEAB	
O=C(CSc1nnnn1-c1ccccc1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	9995149	BKZMNEAUVHBLQI-UHFFFAOYSA-N	485.529	2.281	0	40	JEAB	
COc1ccc([C@@H](NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2nccn2C)cc1	12520718	LUIOLNOJPQFAMV-JOCHJYFZSA-N	493.589	2.495	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	13138271	GPLCTGCWKLCHAR-DEOSSOPVSA-N	498.561	2.030	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13141459	VCNUOGGWOKUIBG-FQEVSTJZSA-N	463.531	2.240	0	40	JEAB	
COC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C	13424806	DXQAJVWELUIFSB-ACIOBRDBSA-N	464.566	2.079	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1	13502828	AHTXGDQMEWWTOW-REWPJTCUSA-N	491.585	2.457	0	40	JEAB	
O=C(CN1C(=O)COc2ccccc21)Nc1ccc(N2CCOCC2)cc1C(=O)N1CCCC1	13945822	FCJPPJVOHNHEIL-UHFFFAOYSA-N	464.522	2.123	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	14124398	LXZISZICSOOKFG-OAQYLSRUSA-N	488.562	2.221	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCC(C2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)CC1	15084366	IGIIMNPTSXFCGG-JOCHJYFZSA-N	494.633	2.468	0	40	JEAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc(C(=O)OC)c1	15589507	DYCFXNTZVZCKLV-UHFFFAOYSA-N	490.534	2.308	0	40	JEAB	
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C1CCN(C(=O)c2ccco2)CC1	18078063	PIFONTBMVVNCOZ-UHFFFAOYSA-N	481.958	2.445	0	40	JEAB	
COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(OC)c(OC)c(OC)c3)=C2)c1	20219989	VNVKCRYWKBHLAF-UHFFFAOYSA-N	461.496	2.223	0	40	JEAB	
COc1ccccc1N1CCN(CC2(Cc3ccccc3)C(=O)N(C)C(=O)N(C)C2=O)CC1	20329851	NZCKZCZVTYWQHU-UHFFFAOYSA-N	450.539	2.097	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(CC(=O)N4CCCC4)CC3)cc2)cc1	22797518	MHIVDOBIXVEHQM-UHFFFAOYSA-N	479.581	2.126	0	40	JEAB	
CCn1c(CN2CCN(c3cccc(OC)c3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	23967965	WKFFBIMNAXKNQF-UHFFFAOYSA-N	499.637	2.408	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	27975164	IYERLLGAWAHBEM-KRWDZBQOSA-N	475.542	2.338	0	40	JEAB	
COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)N1CCc2cc(S(N)(=O)=O)ccc21	32899256	WPLHJTWRLVQCDQ-UHFFFAOYSA-N	469.519	2.083	0	40	JEAB	
Cc1noc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)n1	58296827	JIASPEFDSQJJMT-BETUJISGSA-N	456.952	2.192	0	40	JEAB	
COc1cc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc(OC)c1OC	67225659	QNFKAWXVJHNPCL-UHFFFAOYSA-N	484.538	2.311	0	40	JEAB	
COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1	67673606	HBCVUCSGFLDVBP-UHFFFAOYSA-N	493.497	2.427	0	40	JEAB	
COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]1[C@H]1C[C@@H]2[C@@H]2C(=O)N(CCC(=O)O)C(=O)[C@@H]12	169683343	IPTGDWJZBSSHEZ-DVVAMICNSA-N	486.571	2.393	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223484062	BUHHCFNDNHHRRV-JOCHJYFZSA-N	473.595	2.251	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223798330	ZQDKHCVRYAELBO-AWEZNQCLSA-N	471.501	2.423	0	40	JEAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	225083666	ACHOIDNIHHEJAK-MRXNPFEDSA-N	457.508	2.050	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225584857	DOMLRQNGSRANRB-INIZCTEOSA-N	493.557	2.262	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1N1C(=O)CCC1=O	225797699	SBUDQQRFXYCLFJ-UHFFFAOYSA-N	456.480	2.186	0	40	JEAB	
Cc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)o1	245227401	LHYAJVQVVUUECB-RTBURBONSA-N	498.623	2.415	0	40	JEAB	
CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1	257235948	HAEWIIPJEIOLSP-FQEVSTJZSA-N	450.539	2.326	0	40	JEAB	
CC(C)NC(=O)N1CCC2(CC1)COc1ncccc1S(=O)(=O)N(Cc1cccnc1)C2	306144722	ZNAHMOZADKCJGR-UHFFFAOYSA-N	459.572	2.260	0	40	JEAB	
CCN1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)CC1	408550076	BFZRJVQAQVANRM-UHFFFAOYSA-N	459.612	2.401	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408667575	UKQSBXKHJIQOEL-XHXDDVKMSA-N	470.522	2.401	0	40	JEAB	
COc1cc([C@@H](CC(=O)NCC(=O)Nc2nccs2)c2oc(C)cc(=O)c2O)ccc1O	524729470	VIPWGOCSRSSOCI-CYBMUJFWSA-N	459.480	2.101	0	40	JEAB	biogenic
NC(=O)C[C@@H](c1ccsc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O	524730558	NGPUXHPSSRIOFV-HFTRVMKXSA-N	467.547	2.195	0	40	JEAB	biogenic
O=CN(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCN2CCOCC2)CCSCC1	575443640	FNCJGJVDGXUPNM-UHFFFAOYSA-N	458.628	2.273	0	40	JEAB	
CCOc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1	3641304	RDPUQEVCFXOINS-NRFANRHFSA-N	492.385	2.203	0	40	JEAB	
O=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](O)[C@H](O)CO)c1ccccc1	5338955	BASWMJVGOMDQNV-MOUTVQLLSA-N	494.496	2.009	0	40	JEAB	
O=C(CNc1ccccc1C(=O)NC[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	8710901	IFIHQTNTMUFECL-LJQANCHMSA-N	486.594	2.431	0	40	JEAB	
CN(c1ccc(OCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1)S(=O)(=O)c1cccs1	8745988	OLBJEAOGJADSDQ-UHFFFAOYSA-N	463.581	2.033	0	40	JEAB	
O=C(C1CC1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1	8752779	VDUYPHBWJSYJCZ-UHFFFAOYSA-N	473.517	2.187	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ncnc2sc(C)c(C)c12	9509829	RXESVVKMVLQYDP-UHFFFAOYSA-N	492.579	2.355	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1	9549248	XFONIBKWUOEIEJ-UHFFFAOYSA-N	486.638	2.049	0	40	JEAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)Nc1cccc(F)c1	9867552	ZSXPXVOTGRYMMV-LJQANCHMSA-N	492.573	2.488	0	40	JEAB	
CCc1ccccc1NC(=S)N1CCNC(=O)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1	10339341	JTWADRPDIPXCOM-QFIPXVFZSA-N	465.623	2.485	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	12925202	IPVVYRCFSXCNSH-CVEARBPZSA-N	473.555	2.195	0	40	JEAB	
O=C(CN1CCC(NC(=O)CCNS(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccccc1	12988801	JOHITZUEZZDCIC-NBVRZTHBSA-N	470.595	2.186	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@H](C(=O)NC[C@@H]2CCCO2)C(C)C)cc1	13502940	NRNWSUMSCFAUHT-CVDCTZTESA-N	491.610	2.215	0	40	JEAB	
CCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc(OC)cc3)C(=O)/C=C/C(=O)O)C2=O)cc1	13882328	JXGRDOYDQFDWJJ-SJFMBGHLSA-N	452.463	2.395	0	40	JEAB	
CCc1ccc(N2C[C@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1	14122191	XAWOQDYNRXQAER-QGZVFWFLSA-N	475.542	2.401	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)CC1	14908594	JQSPNBZYBBRHQR-UHFFFAOYSA-N	453.561	2.174	0	40	JEAB	
Cc1ccc2nc(C)c(Cc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n3C)c(=O)n2c1	15859210	NFJMJPUKYDVQDJ-UHFFFAOYSA-N	478.534	2.490	0	40	JEAB	
COc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCOCC3)c(=O)[nH]c2cc1OC	19550930	AFTCMCRMYFDKIE-QFIPXVFZSA-N	462.510	2.002	0	40	JEAB	
COc1ccc(CCn2c(=O)[nH]c(O)c([C@H]3NCCc4c3[nH]c3ccccc43)c2=O)cc1OC	20412271	VGQGFSRKOZSTLS-JOCHJYFZSA-N	462.506	2.219	0	40	JEAB	biogenic
COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(COc4ccc(F)cc4)n3N)nc2c1	23935153	ICIQQTYJLCLKAT-UHFFFAOYSA-N	456.459	2.025	0	40	JEAB	
Cc1cccc2c(=O)n(CCCC(=O)Nc3ccc(NC(=O)CN4CCOCC4)cc3)cnc12	25083048	BPEFZHXLTHFCSY-UHFFFAOYSA-N	463.538	2.395	0	40	JEAB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)Oc2ccccc21	26112882	ZADAMUNLAVUGFF-HRAATJIYSA-N	473.551	2.151	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC[C@H]3CNS(C)(=O)=O)CC2)cc1	30584010	JYNJJRLCXUMSKN-FQEVSTJZSA-N	485.672	2.141	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cc3c(cc2Cl)OCCO3)c1	32582292	MJCZDGLGPNDAHF-UHFFFAOYSA-N	481.958	2.450	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2)cc1	32676052	CSGPNNLKAQBPMW-UHFFFAOYSA-N	473.595	2.208	0	40	JEAB	
O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	38772732	LRDIVAFHFIPBGS-FQEVSTJZSA-N	487.578	2.010	0	40	JEAB	
CCN(CC)CCOc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	40107636	LUTQXOFVHRMKBM-UHFFFAOYSA-N	475.611	2.358	0	40	JEAB	
Cc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](C)NC(=O)c4n[nH]c5ccccc45)CC3)n2)cc1	58280619	YFXSILKXRHDIJX-QGZVFWFLSA-N	473.537	2.384	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NCc3cccnc3)CC2)cc1	101461292	SWEICZOPOFXIKE-SBHAEUEKSA-N	472.611	2.296	0	40	JEAB	
O=S(=O)(NC[C@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)c1ccc(F)cc1	107430262	MLKYRJFBSOTQFM-ALXJQNPVSA-N	464.437	2.099	0	40	JEAB	biogenic,in-vitro
O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccnc2)[C@H]31	169678355	KTTHAKJMLPSJHY-FGTISRJBSA-N	471.560	2.170	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224866511	ZWEMUQDOBRZDCI-MRXNPFEDSA-N	493.557	2.264	0	40	JEAB	
Cc1ccnn1CCC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257245796	IRCSEEGOKRGTFX-GMAHTHKFSA-N	453.587	2.042	0	40	JEAB	
CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3cc(COc4ccccc4F)on3)CC2)OC[C@]1(C)O	257259137	KXAFDZPTSALJFT-GMAHTHKFSA-N	475.517	2.386	0	40	JEAB	
COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)C4CC4)C[C@@H]2CO3)c1	1772594640	BCGBDAZYYFLNMD-GOSISDBHSA-N	457.552	2.172	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1	1471269	VGYGJYAOVJTNRY-FQEVSTJZSA-N	463.490	2.485	0	40	JEAB	biogenic
O=C(Nc1nnc(C2CC2)s1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3433951	BYTQAGSXJPWGAV-UHFFFAOYSA-N	450.542	2.226	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)n(C)c1=O	9056772	NQHRYDBGTWEKHV-INIZCTEOSA-N	466.885	2.058	0	40	JEAB	
CCn1c(SCc2cc3c(cc2Br)OCO3)nc2c1c(=O)n(C)c(=O)n2C	9409509	MDMMBEXVYCJFMR-UHFFFAOYSA-N	453.318	2.237	0	40	JEAB	
COc1ccccc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n1C	9519233	XGPXURNTKCUGMR-KRWDZBQOSA-N	489.532	2.437	0	40	JEAB	
C[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccc2c(c1)OCCO2	9645120	XXSBIRJXVLXGPG-HNNXBMFYSA-N	472.567	2.405	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2ccccc2OC)cc1	9745716	BRBDYRDMJNSFQV-KRWDZBQOSA-N	475.567	2.392	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(OC)c(OC)c1	9761635	IEKRMXMWUUBJDR-UHFFFAOYSA-N	460.464	2.194	0	40	JEAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)c1	11665796	NNAPGXDUIWRGMM-UHFFFAOYSA-N	459.510	2.499	0	40	JEAB	
COCCn1cc(C(=O)N2CCN(C(=O)CC(C)C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666207	ZSYHHDIBIIOUHV-UHFFFAOYSA-N	465.554	2.116	0	40	JEAB	
O=C(O)c1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2CCCN21	12876056	RORATHYJHLDTST-OIMWQHCXSA-N	451.866	2.469	0	40	JEAB	biogenic
Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1	12997403	XUOCHBMBLSNHCZ-UHFFFAOYSA-N	473.551	2.081	0	40	JEAB	
Cc1nc(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n(C[C@H]2CCCO2)c1C	19423410	WPJUCQXAOYFOOR-OAQYLSRUSA-N	492.667	2.445	0	40	JEAB	
CC(=O)Nc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1	19909020	LWYVFTVWHCQUNP-JOCHJYFZSA-N	475.611	2.316	0	40	JEAB	
CCc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(C)(=O)=O)cc1	20042048	NZZMDNWIOYWKNK-UHFFFAOYSA-N	483.612	2.349	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(OC)cc1	20636984	RBKKIRMCPGPSKD-SFTDATJTSA-N	454.502	2.363	0	40	JEAB	
Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1	22091645	PHWFZQCOOTURNS-NRFANRHFSA-N	495.609	2.053	0	40	JEAB	
Cc1ccc2nc(COC(=O)C3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)cc(=O)n2c1	22115287	BKBKRTVLGMTBIH-UHFFFAOYSA-N	477.489	2.425	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1	22250168	QALRZPGLGDEEOZ-UHFFFAOYSA-N	468.915	2.165	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)CC2)c(F)c1	23866207	WJSDADRSLSENMR-DEOSSOPVSA-N	468.485	2.304	0	40	JEAB	
CCc1ccc(Nc2nnc(SCC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)s2)cc1	25139038	FWKDDNCKPOOGQN-QGZVFWFLSA-N	481.669	2.268	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(=O)NC(C)C	26112274	IHRPHIWTYWZGHC-UHFFFAOYSA-N	475.567	2.069	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)N[C@@H](C)c1ccccc1	32905913	PNXBFRRCEMLYCB-IFXJQAMLSA-N	476.580	2.415	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc1	35445335	PQMFENNBDOSFBP-UHFFFAOYSA-N	459.499	2.102	0	40	JEAB	
COc1cc2cc(C(=O)N[C@H](C)C(=O)N=c3[nH]c4ccccc4[nH]3)n(C)c2c(OC)c1OC	36579930	YYOIDTORMWJKGL-GFCCVEGCSA-N	451.483	2.259	0	40	JEAB	
O=C(CCN1C(=O)CNC1=O)Nc1ccc(NC(=O)COc2cccc(Br)c2)cc1	40118636	WDFZNTQRECLKOI-UHFFFAOYSA-N	475.299	2.347	0	40	JEAB	
COC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	57414459	RPDVXMGCQYQBJN-QHCPKHFHSA-N	472.586	2.435	0	40	JEAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2CCOC)CC1	57608715	XCQJWHGCMPXDEO-OAQYLSRUSA-N	468.558	2.142	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)CCn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)CC1	67261140	XTYRIPKAJMIRIM-UHFFFAOYSA-N	455.490	2.429	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)CC1	67316578	GTCMBBTZUKRGAX-UHFFFAOYSA-N	476.961	2.144	0	40	JEAB	
NC(=O)C1CCN(c2ccccc2NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1	68813724	DPAFDZKPNRUEBG-LJQANCHMSA-N	486.594	2.098	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@@]34C=C[C@H]2O4)cc1OC	100786733	PAAFOUOBLJGIRE-FCPLFNEUSA-N	450.447	2.358	0	40	JEAB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc3nnn(OCC(=O)N[C@H](C)CCc4ccccc4)c3c2)C1	108885589	DHXSGBIQHNTJGT-RTBURBONSA-N	485.610	2.418	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	113935585	RNUOEIIHAFUVFD-UHFFFAOYSA-N	452.529	2.441	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222964201	SAEBXODWWVYMJN-MRXNPFEDSA-N	477.558	2.348	0	40	JEAB	
Cc1c(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c(=O)n(-c2ccccc2)n1C	223385228	JDPKPIBYNCNPGX-UHFFFAOYSA-N	450.546	2.121	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225034719	RGCCFPYQPPVMHC-QGZVFWFLSA-N	487.578	2.173	0	40	JEAB	
CN1CC2(CCN(C(=O)c3cccc(F)c3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	643574279	NBUHUNNIFCPDNH-FCHUYYIVSA-N	470.541	2.254	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCc4ccccn4)CC3=O)cc2)CC1	9095642	QJURZFAXJMKDND-SFHVURJKSA-N	456.568	2.172	0	40	JEAB	
C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9256036	XWWXBEWOVVFTDH-AWEZNQCLSA-N	474.568	2.272	0	40	JEAB	
COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H]2C=CS(=O)(=O)C2)cc1	9416070	ZUECJDCKMYAVED-IBGZPJMESA-N	476.576	2.437	0	40	JEAB	
Nc1c(N(Cc2ccco2)C(=O)Cn2ccc(C(F)(F)F)n2)c(=O)[nH]c(=O)n1Cc1ccccc1	9793305	PEQNEFFLFSATIA-UHFFFAOYSA-N	488.426	2.209	0	40	JEAB	
CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9950201	QFGYUKXNCMNEKW-UHFFFAOYSA-N	460.512	2.403	0	40	JEAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C(=O)NC1CCCC1	10070702	WOHWEXVZXCZGRR-INIZCTEOSA-N	480.583	2.239	0	40	JEAB	
Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	10076441	DILBAPNIUOQLJE-UHFFFAOYSA-N	450.568	2.437	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N1CCN(C=O)CC1)S(=O)(=O)c1ccc(SC)cc1	10284314	ZNYVWVQRNNZZQM-UHFFFAOYSA-N	477.608	2.303	0	40	JEAB	
O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N1CCN(c2ccccn2)CC1	12324129	JETMSNPOZYKELE-UHFFFAOYSA-N	461.544	2.369	0	40	JEAB	
O=C(NCc1nnc2ccccn12)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1	12543605	GOHLEJFJLGNPTC-UHFFFAOYSA-N	468.583	2.434	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Br)s3)cs2)n(C)c1=O	12629071	UKTDSZIKXYGYNG-UHFFFAOYSA-N	481.357	2.020	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nc(-c3ccccc3)no2)CC1	12677073	UCQAQNOEUTWSTC-UHFFFAOYSA-N	456.524	2.404	0	40	JEAB	
COc1ccc(C(=O)Nn2cnnc2)cc1S(=O)(=O)Nc1ccc(Br)cc1	12742102	SFZJGCCYMRKDBA-UHFFFAOYSA-N	452.290	2.234	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)NCC(=O)O)cc3)cc2)C1	12940921	ISCAYNHTXJTWNU-HZPDHXFCSA-N	473.551	2.420	0	40	JEAB	
CC[C@@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1	13503179	NBMGSMDMVUCULY-ICSRJNTNSA-N	486.034	2.463	0	40	JEAB	
Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3CCCN3CCOCC3)cc2c1	13510376	COIWBPJZILIVPH-UHFFFAOYSA-N	477.569	2.341	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2)C[C@@H](C)O1	14094740	UGWNZMUMOIFVRW-UEXGIBASSA-N	493.651	2.349	0	40	JEAB	
Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21	15733664	SVQFHCDFOWOGHP-UHFFFAOYSA-N	486.594	2.172	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccccc1OC	18156313	UANOXEYNSBQOED-VXKWHMMOSA-N	466.538	2.232	0	40	JEAB	
O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCCN1CCOCC1	20378267	HETWSCNAMYTRNQ-UHFFFAOYSA-N	494.983	2.127	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1C	20980902	LQMBNUQCNDHYAU-JXHRLWIKSA-N	486.590	2.338	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1	21704481	KGJHTMMEKGVMPR-UHFFFAOYSA-N	457.581	2.459	0	40	JEAB	
Cn1cc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccccc4)N3C2)c2ccccc21	22936813	CFYFYTPCVYHTGN-FBLLAGFSSA-N	459.594	2.306	0	40	JEAB	biogenic,in-vitro
Cc1ccc(C2=NN(C(=O)Cn3cc(S(=O)(=O)N(C)C)ccc3=O)[C@H](c3ccco3)C2)cc1	23597782	ZLKABTGWDDCLIC-FQEVSTJZSA-N	468.535	2.378	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)c1	24177616	ZILMNAWRQULLNN-UHFFFAOYSA-N	479.986	2.320	0	40	JEAB	
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c2ccccc2n1	25923511	BYLDVSCJNYHBFP-INIZCTEOSA-N	459.549	2.261	0	40	JEAB	
CCn1nnc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)n1	32126344	SJMMGGWLJPXIAD-UHFFFAOYSA-N	464.143	2.353	0	40	JEAB	
O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1	32172600	BXOLSIBZQGBRMZ-UHFFFAOYSA-N	482.581	2.239	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1	35485626	SSFUJXVYTPCDRT-NRGSMNHXSA-N	497.573	2.393	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)NCC1CCCCC1	36386237	JERPYZMIECLAFZ-UHFFFAOYSA-N	458.422	2.452	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)C1	67218725	RNUYGKPGMCAHLR-ZDUSSCGKSA-N	477.489	2.294	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)NC(=O)N[C@@H]1c1cccs1	102403211	FFQBZGXTQBEZHC-PJIJBLCYSA-N	489.550	2.028	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224831310	ODAYRDXHZYOBCQ-HNNXBMFYSA-N	477.970	2.428	0	40	JEAB	
Cc1ccccc1CN(C(=O)CCN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NC(C)C	225492968	YQBMRJUHKFRAAT-GOSISDBHSA-N	471.579	2.472	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1	225747161	TVAUYKPAWPOVLB-UHFFFAOYSA-N	489.594	2.361	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)c2ccccc2O1	226050096	RUDVXXLAZVRCQZ-GOSISDBHSA-N	452.916	2.069	0	40	JEAB	
O=C1CCCN1Cc1cccc(C(=O)N2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)c1	257272147	NBGPPBYBDMKKFX-MHZLTWQESA-N	462.594	2.208	0	40	JEAB	
CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1NC(C)=O	408588851	ZRYHFKKQIYYTPU-UHFFFAOYSA-N	450.469	2.418	0	40	JEAB	
COc1cccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2cc(C)ccc2OC)c1	408626465	ZAIDBWZWEWOLKA-UHFFFAOYSA-N	491.610	2.046	0	40	JEAB	
CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc1	408655185	LIEXXRGBIOGYEZ-HNNXBMFYSA-N	459.886	2.414	0	40	JEAB	
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OCCN4CCNC(=O)C4)cc3o2)cc1OC	1775937493	QOLZDEMWVAPPHO-UHFFFAOYSA-N	470.478	2.002	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccccc2Cl)n(C)c1=O	2217592	ANDRQGTZMPZHEA-UHFFFAOYSA-N	478.984	2.458	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	3295804	JGPOKGKCKBYCSO-UHFFFAOYSA-N	496.513	2.008	0	40	JEAB	
O=C(CSc1ncccc1C(=O)OCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCO2	3297988	KXCWLNFZUALSHD-UHFFFAOYSA-N	491.485	2.461	0	40	JEAB	
NC(=O)c1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc(C(N)=O)c1	3446497	VAXPZLJYBCEXHY-UHFFFAOYSA-N	487.541	2.373	0	40	JEAB	
COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c1=O	4766431	JWJWRZZFSPVFQB-UHFFFAOYSA-N	476.455	2.317	0	40	JEAB	
O=C([C@@H]1CN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)c2ccccc2O1)N1CCCCC1	8708027	KIOXZKXSEQFHFT-IBGZPJMESA-N	454.527	2.048	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)NC1CC1	8777990	LYFGHVFWAZRGSB-UHFFFAOYSA-N	462.568	2.378	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl	9126225	PWHTVZTYIWXPKZ-SFHVURJKSA-N	456.973	2.459	0	40	JEAB	
O=c1cc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)nc2ccc(Br)cn12	9126530	QLMZUIAFZVOBBQ-UHFFFAOYSA-N	497.396	2.165	0	40	JEAB	
CCCCCn1c(=O)c2ccccc2n2c(Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)nnc12	9130987	INVWRGBYKUNYLK-UHFFFAOYSA-N	496.593	2.229	0	40	JEAB	
O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1	9671300	RWHMWWDVUKQPAP-UHFFFAOYSA-N	464.450	2.435	0	40	JEAB	
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC[C@@H]1COc2ccccc2O1	9814524	VAUXMCVVPQEAHM-HXUWFJFHSA-N	457.486	2.438	0	40	JEAB	
C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	9910287	ZDGBRUQHUOPAJK-VWLOTQADSA-N	460.490	2.184	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)no1	12541568	LWRHKTZVNNMGBR-INIZCTEOSA-N	474.333	2.230	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c(C)c1	14184819	CARJEGBIZZLZPT-HSZRJFAPSA-N	479.566	2.346	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21	14228363	GUPGGUHOWWPRJC-LJQANCHMSA-N	488.591	2.023	0	40	JEAB	
CCOC(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)c1	15092068	WBLXYVXULOZFOD-UHFFFAOYSA-N	477.539	2.419	0	40	JEAB	
COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)NCc3ccccc3)c2=O)cc1OC	16959875	QPIWXTSEMMXVOB-UHFFFAOYSA-N	474.517	2.135	0	40	JEAB	
NC(=O)c1cc(NC(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)cc(C(N)=O)c1	17897689	HEMHCSBAXVUKPH-UHFFFAOYSA-N	499.984	2.450	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCc2nc(-c3ccsc3)no2)cc1C	21741205	RNLSMTYVGSKEEB-RDJZCZTQSA-N	463.537	2.282	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	21936238	XAKQEPJJMAXEHS-HXUWFJFHSA-N	463.625	2.297	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(N3CCOCC3)nc2)c1	22995190	XMCISWHVBVUDEF-UHFFFAOYSA-N	459.572	2.021	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)Nc2nc(C)c(C)s2)c(=O)[nH]c1=O	24758907	UGAIFZBDKZXAEV-UHFFFAOYSA-N	464.592	2.400	0	40	JEAB	
COc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	32996109	PTQHUHLTQUYBJC-UHFFFAOYSA-N	479.580	2.027	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCC2	34874305	QQTSEVVLGULXFQ-UHFFFAOYSA-N	495.598	2.498	0	40	JEAB	
O=C(N[C@H](CN1CCOCC1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	35388489	TVFFMRGQNGETIY-NZQKXSOJSA-N	475.586	2.416	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1)Nc1cccc(F)c1	35392848	HAWXBYKHSWXNAL-QGZVFWFLSA-N	494.614	2.071	0	40	JEAB	
CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)NC1=S	39556832	XYJNFHNZDDQURB-SXGWCWSVSA-N	477.384	2.340	0	40	JEAB	
C[C@@H](C(=O)N[C@H](C)c1ccccc1)S(=O)(=O)Cc1ccc(S(=O)(=O)N2CCCC2)o1	40121932	XLPKPLGFMIHRLA-CVEARBPZSA-N	454.570	2.245	0	40	JEAB	
COC(=O)/C=c1\s/c(=C/c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)N(C(C)C)C(C)C	96942249	GESKEOJVTSOLJQ-GLKSUJAJSA-N	482.602	2.499	0	40	JEAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2c[nH]c4ccccc24)c2sc(=O)[nH]c2S[C@@H]31	101174833	CXVLMUPQMVXGBU-WXIIEGHOSA-N	481.555	2.476	0	40	JEAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	222931979	GKOAGKHYAYETDE-NRFANRHFSA-N	475.567	2.351	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222990185	DSJJBQDTHIZKLJ-LJQANCHMSA-N	461.584	2.323	0	40	JEAB	
O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCC1(Cc2nnc3ccccn23)CCCCC1	524732794	NZBYRIFXHOJYMN-IBGZPJMESA-N	460.538	2.479	0	40	JEAB	
Cc1ccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(F)cc(F)c4)C3)CC2)cc1	585283066	PIWHUVUHHJSUOG-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2C)c1	687515	NEGDVWHBFZXXMK-UHFFFAOYSA-N	455.496	2.213	0	40	JEAB	
Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1	1380703	MBHLUKQUZFDHDI-UHFFFAOYSA-N	463.585	2.016	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1cccs1	2697628	DURQSFQYQOPYNX-HMNTXPNISA-N	451.529	2.182	0	40	JEAB	
CCOC(=O)CSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12	2968595	LPSYXKDOBZNVIX-QGZVFWFLSA-N	494.529	2.377	0	40	JEAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NCc1ccc2c(c1)OCO2	3316914	DADQVYLGBINUAI-UHFFFAOYSA-N	480.926	2.326	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	9126967	WGQSDNLAQVSKLW-HSZRJFAPSA-N	461.628	2.360	0	40	JEAB	
C[C@@H]1CCc2sc3c(c2C1)-c1ncnn1-c1nnc(SCC(=O)NC[C@H]2CCCO2)n1-3	9307403	KDEDPWIBKQWIFJ-VXGBXAGGSA-N	457.585	2.402	0	40	JEAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)OCc1ccccc1	9411025	VPEUQBHPIFIQAY-IRXDYDNUSA-N	460.533	2.234	0	40	JEAB	
C[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccc(-n2cncn2)cc1	9448656	YHBYUUJPWCJTKX-OXJNMPFZSA-N	455.540	2.216	0	40	JEAB	
C[C@@H]1CCCN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)C1	9562909	QVDXSPFQACPBEA-LJQANCHMSA-N	493.626	2.113	0	40	JEAB	
Cc1cccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2-c2ccccc2)c1	9616754	VHXOVOJVBACJAE-UHFFFAOYSA-N	462.535	2.197	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1	9631674	DVYRTPDKBZKYHS-UHFFFAOYSA-N	493.607	2.134	0	40	JEAB	
CCCn1c(CCC(=O)NCC(=O)NC(C)(C)C)nc2cc(S(=O)(=O)N3CCCC3)ccc21	9918384	KWQSAGVTLZBTKJ-UHFFFAOYSA-N	477.631	2.194	0	40	JEAB	
COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2ccc(OC)cc2OC)n2nnnc2N1	10232308	CVMYQXOJWGIGRX-IBGZPJMESA-N	451.439	2.024	0	40	JEAB	
CCC(C)(C)NC(=O)[C@H]1N(CC(C)C)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3	12645276	QGHNBYUNDJJKEH-FOQKNYKRSA-N	459.612	2.476	0	40	JEAB	
CC(=O)c1cccc(NC(=O)Cn2c(=O)n(CCC(=O)N3CCCCC3)c(=O)c3sccc32)c1	13607692	ZEMJFQNSWYWWPM-UHFFFAOYSA-N	482.562	2.469	0	40	JEAB	
COc1cc(CN(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(F)F	15351674	KKOAQFQULWIALK-UHFFFAOYSA-N	499.536	2.388	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1	20106767	SVATVOPNRFIWFA-NRFANRHFSA-N	450.601	2.463	0	40	JEAB	
C[C@@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	21121863	HNHAVLGUKAACNN-SECBINFHSA-N	489.604	2.067	0	40	JEAB	
COc1cc(C(=O)N2CCC(C(N)=O)CC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC	22253620	CBPKDPQVHXZYJC-UHFFFAOYSA-N	475.567	2.008	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1	22804097	BAHKBKVFMQLWSQ-NRFANRHFSA-N	490.601	2.043	0	40	JEAB	
Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1-c1ccccc1F	23844712	FHQGVPUCLISNKB-UHFFFAOYSA-N	450.470	2.367	0	40	JEAB	
COc1cc(C)c(CN2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)cc1OC	32811017	IRYKRFDCHFIRKH-UHFFFAOYSA-N	472.567	2.140	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	67689570	PITOGEKNUMGKQB-HSZRJFAPSA-N	484.528	2.446	0	40	JEAB	
Cc1cccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c1	96306406	VVAGQJOEIQCMHV-UHFFFAOYSA-N	484.560	2.446	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222473108	PZDOAGNDSFVTJI-GOSISDBHSA-N	489.594	2.433	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl	224301686	LPEOPMUKGZCRLU-UHFFFAOYSA-N	474.988	2.490	0	40	JEAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224607603	QWKBAIXQWFPMKT-QFIPXVFZSA-N	475.611	2.447	0	40	JEAB	
Cc1c(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C	224853528	GQMAZKZSKWKGFD-MRXNPFEDSA-N	458.540	2.286	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224987053	JADAHHUZZRRWMV-UHFFFAOYSA-N	491.566	2.019	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccccc2)cc1Cl	408617476	BHAWQJLOFZDHFL-UHFFFAOYSA-N	496.029	2.378	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Br)c(Cl)c3)C(=O)[C@@H]12	409294554	MOXUYYVCAVMONS-GJRWTSMGSA-N	484.686	2.368	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(c1)OCCO2	3442417	XBNPHVVTKOQHHO-UHFFFAOYSA-N	481.910	2.172	0	40	JEAB	
CCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1cccs1	6546342	PAPXWCPFTIFFKF-QGZVFWFLSA-N	493.611	2.081	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	8453272	TVNJDKXAXMGWBO-GTENMVSRSA-N	486.571	2.496	0	40	JEAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)N=c3s/c(=C/c4ccco4)c(=O)n3N[C@]12c1ccccc1	8663889	DKVFGXRFHOVIDM-RQHMDZJCSA-N	471.542	2.212	0	40	JEAB	
O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1	8685298	RYIAAXQKGLROAU-HNNXBMFYSA-N	476.555	2.381	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1	8755671	OMHTYCDYAQZFTF-DYESRHJHSA-N	482.562	2.292	0	40	JEAB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)n1	8868516	FUZYGWFZUDOWBY-GFCCVEGCSA-N	478.017	2.205	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccc2c(c1)OCO2	9125075	BIBUWTACLHWYBF-OAHLLOKOSA-N	492.525	2.203	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCCC3)s2)cc1	9366006	IRHLKKULBCUIOJ-UHFFFAOYSA-N	469.614	2.145	0	40	JEAB	
CCCN(CC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O)Cc1nnc(-c2ccco2)o1	9388047	KHQXQBGACHAGAI-QFIPXVFZSA-N	452.471	2.040	0	40	JEAB	
C[C@H](CNC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1	9508973	FCJFHTXINLQUOL-CQSZACIVSA-N	455.584	2.337	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9515230	CMDHXJAGJIURLM-UHFFFAOYSA-N	472.523	2.057	0	40	JEAB	
Cc1csc(CC(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)n1	9516915	PXVPZNSVRMBPTF-UHFFFAOYSA-N	476.624	2.153	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(-c4nnnn4C4CC4)c3)C2=O)cc1	9709296	GHMAUKCZRXTDOI-QHCPKHFHSA-N	461.482	2.089	0	40	JEAB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O	9777944	SWNOYBRTYNPUNF-NRFANRHFSA-N	460.943	2.153	0	40	JEAB	
CCOC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C(N)=O)C1	9831983	VWNJHDDFUZDFRV-UHFFFAOYSA-N	465.553	2.164	0	40	JEAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)c1	9851707	RXYHDLVXJHVAQS-UHFFFAOYSA-N	459.510	2.249	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C\c2ccccc2OCC)c(=O)n1Cc1ccc(C(=O)OC)cc1	12772136	FGHBEXKNMIUZMX-HHQODBOJSA-N	467.543	2.316	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O	13128870	MRFJVKWEOGNYBV-FOIQADDNSA-N	454.618	2.149	0	40	JEAB	
CCC[C@H](c1nnnn1CC(=O)OCC)N(CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O	13499663	PSDYJCAGCPDNBW-HXUWFJFHSA-N	470.574	2.420	0	40	JEAB	
COc1cccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1	13609407	XOCVDAFTCLNBFT-UHFFFAOYSA-N	463.531	2.380	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccccn1	13733936	KXARFMSIOXKAFG-UHFFFAOYSA-N	450.948	2.281	0	40	JEAB	
CC(C)[C@@H](NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc2c(c1)OCCCO2	16695043	NPRWPZBUOCHAKW-HSZRJFAPSA-N	461.584	2.141	0	40	JEAB	
Cc1cccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1O	18241310	AAPALEFRVAWKQY-UHFFFAOYSA-N	480.521	2.027	0	40	JEAB	
COCCN1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	20756978	VKYRPVHFSWQZTP-IZZGNVEXSA-N	478.936	2.431	0	40	JEAB	
CC(C)[C@H]1Oc2ccccc2N(CC(=O)N(CCN2CCOCC2)Cc2ccncc2)C1=O	26416789	ZRFJUKLAIDYQQU-XMMPIXPASA-N	452.555	2.193	0	40	JEAB	
Cc1cc(S(=O)(=O)NCCCN(Cc2cccnc2)S(C)(=O)=O)ccc1Br	32925395	JDRFJGWQQGUDNA-UHFFFAOYSA-N	476.418	2.283	0	40	JEAB	
CC[C@@]1(C)NC(=O)N(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)C1=O	35306324	FYLKNRCPOPYJPL-NFBKMPQASA-N	472.567	2.465	0	40	JEAB	
CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1nc2ccccc2c(=O)[nH]1	58166986	OREWYCLAOXTEPV-UHFFFAOYSA-N	469.567	2.168	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224687515	IWGJJXMPHLOWKR-KRWDZBQOSA-N	457.552	2.083	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225203185	CHWJORQVIKOJBA-IBGZPJMESA-N	460.600	2.080	0	40	JEAB	
CCN(CC(=O)Nc1cc(S(=O)(=O)NC)ccc1C)S(=O)(=O)c1cc(C)ccc1C	225932161	PDCIUMBOOPWVNB-UHFFFAOYSA-N	453.586	2.169	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1	226074135	MAUPHNDVHVEOSM-UHFFFAOYSA-N	469.560	2.082	0	40	JEAB	
COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3ncc[nH]3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1	257250640	JNKAWCBTDGIHMG-CZYKHXBRSA-N	454.502	2.369	0	40	JEAB	
Cc1nn(C)cc1NC(=O)CN1CCN(Cc2ccccc2)C[C@H](Cc2cc(N(C)C)ncn2)C1	257279507	OGYJALPPLZAXGT-QFIPXVFZSA-N	476.629	2.200	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCSc2nc(C)n[nH]2)C1	260728440	BEELIMACICKWDG-ZDUSSCGKSA-N	474.008	2.084	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408667573	UKQSBXKHJIQOEL-SIPRGPJJSA-N	470.522	2.401	0	40	JEAB	
O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccccn2)CCO1)N1CCOCC1	585282902	BQFGXVDWUZTDFE-HSZRJFAPSA-N	459.930	2.274	0	40	JEAB	
CN1CCCCCCCCO[C@@H]2CN(C(=O)Cn3cncn3)C[C@H]2Oc2ccccc2C1=O	643582061	JWLCOVSLZKNAKQ-FGZHOGPDSA-N	455.559	2.379	0	40	JEAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)Cn2cncn2)Cc2ccc(Cl)cc21	643588118	AJHQIBXMNYXKRE-UHFFFAOYSA-N	462.982	2.054	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)NCCc3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O	1222957	VARZPRLPXGEQPU-UHFFFAOYSA-N	481.553	2.072	0	40	JEAB	
COc1ccc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3cccc(C(C)=O)c3)c(=O)[nH]c2c1	1335379	MLNRRMCTFIBFMX-NRFANRHFSA-N	486.546	2.346	0	40	JEAB	
COC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)sc2c1CCC2	2732239	PRQKUDVASIQQMC-ZDUSSCGKSA-N	466.585	2.105	0	40	JEAB	
Cc1ccc(N(C(=O)NC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1	3172863	APDCSZWZWGYNPC-UHFFFAOYSA-N	480.568	2.487	0	40	JEAB	
CN(C(=O)COC(=O)c1cc(Br)c(Br)s1)[C@@H]1CCS(=O)(=O)C1	3361917	XUMCBQXCAPVANQ-SSDOTTSWSA-N	475.180	2.075	0	40	JEAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	9119349	YYJQDTSTBJJHGN-OALUTQOASA-N	450.944	2.394	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1	9128944	XLHYVVYHCKQSAU-UHFFFAOYSA-N	472.523	2.311	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1	9132409	RQWHVBMWMAOXRG-CQSZACIVSA-N	472.523	2.455	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NC1CCCCC1	9382086	CAYFQFCMIGNMCS-UHFFFAOYSA-N	474.974	2.429	0	40	JEAB	
COC(=O)c1ccc2c(=O)[nH]c(COC(=O)[C@H](C(C)C)N3C(=O)c4ccccc4C3=O)nc2c1	9467071	CJEZZSIWRFNUAW-IBGZPJMESA-N	463.446	2.074	0	40	JEAB	
C[C@@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9550122	RVKMQNKAYZCURM-QGZVFWFLSA-N	472.567	2.273	0	40	JEAB	
O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccc2)CC1	9860374	KNKXGBGCMCHKLE-VQTJNVASSA-N	456.593	2.329	0	40	JEAB	
COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)c1	12031387	FHSBTWUVBRFRLO-CQSZACIVSA-N	457.501	2.056	0	40	JEAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O	12533021	SIZWRJONRMILRE-OPAMFIHVSA-N	462.572	2.300	0	40	JEAB	
CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1F	13506980	MYQKQBVWQXRUNS-QFIPXVFZSA-N	473.501	2.340	0	40	JEAB	
Cc1cccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1	13856254	WTOMGQXUXSHUGE-UHFFFAOYSA-N	495.623	2.201	0	40	JEAB	
CNC(=O)[C@H](c1ccc(Cl)cc1)N(C)CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	14021019	KUALDYGSQYSJNE-CTNGQTDRSA-N	463.987	2.279	0	40	JEAB	
COCCn1nnnc1[C@@H](c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20140273	HBUCSMSUOCFZAZ-HSZRJFAPSA-N	450.543	2.264	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	20760248	KCYWLJXGKNZHBW-CQAGSAPUSA-N	458.518	2.168	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1	21235707	AUQMFIMRQBHBMO-UHFFFAOYSA-N	479.576	2.297	0	40	JEAB	
Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc1)C2=O	22572452	VEUXXMJTVHTHKS-BRWVUGGUSA-N	485.562	2.416	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(CN4CCOCC4)cc3)CC2)cc1	23864705	ZDIOSQAZQDUMPK-UHFFFAOYSA-N	486.638	2.162	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)CSCc3cccc(Cl)c3)CC2)C[C@@H](C)O1	30666236	FCLZNYZMRSHJCS-IYBDPMFKSA-N	462.037	2.071	0	40	JEAB	
CC(=O)N1CCc2cc(NC(=O)CN(Cc3nc4ccccc4c(=O)[nH]3)C[C@@H]3CCCO3)ccc21	36390448	BVKMQEPEBLXAGM-FQEVSTJZSA-N	475.549	2.452	0	40	JEAB	
C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccc2c(c1)OCCO2	36437900	JILGUFCMDITLQX-AWEZNQCLSA-N	486.015	2.356	0	40	JEAB	
COc1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)s2)cc1	223256425	UNQZUIKAHQXXBH-UHFFFAOYSA-N	460.537	2.487	0	40	JEAB	
COc1ccc(CNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c(OC)c1OC	223395079	MPDYRVSIPVOXIM-UHFFFAOYSA-N	456.948	2.444	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224659995	BYVBKGAKUDCNJP-SFHVURJKSA-N	478.590	2.382	0	40	JEAB	
COc1cccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)c1	225515211	PMBHZEOYAYEBRB-QGZVFWFLSA-N	456.524	2.462	0	40	JEAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	245229409	XGXXEIWXQFJSIG-GDAHHVIVSA-N	499.614	2.450	0	40	JEAB	
CCOCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257207713	BIXIUPLPUKRGHJ-PXNSSMCTSA-N	482.419	2.246	0	40	JEAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)[C@H]4CCCCO4)CC3)n2)[nH]n1	257243616	IHULJMOYXCGDPR-HXUWFJFHSA-N	482.633	2.354	0	40	JEAB	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NC(=O)NCc1ccco1	2637756	LACJGKQKZTXIKK-UHFFFAOYSA-N	497.529	2.209	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(-c4ccccc4)n[nH]3)CC2)cc1	3386071	UCGLZNQOIAMUIF-UHFFFAOYSA-N	457.581	2.405	0	40	JEAB	
CCCn1c(SCC(=O)Nc2ccc(C)c(NC(=O)CC)c2)nc2c1c(=O)n(C)c(=O)n2C	6162565	JDLSOTUVUFGHMM-UHFFFAOYSA-N	472.571	2.231	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccccc1Cl	6237731	KNDMRRHXZHFMAJ-HQMFNGAOSA-N	479.945	2.408	0	40	JEAB	
COc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1	9014937	NPJDRHWXNQVMAR-QGZVFWFLSA-N	489.532	2.437	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(Cl)ccc1OC)c(=O)n2Cc1ccccc1	9119946	JHXOUAVHKUCNLO-UHFFFAOYSA-N	497.939	2.355	0	40	JEAB	
Cc1ccccc1-c1nnc(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)n1C	9466695	NMNUQSODASVXAI-QFIPXVFZSA-N	450.524	2.381	0	40	JEAB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3cccc(S(=O)(=O)NCc4ccco4)c3)ccc21	9577610	YTXGIMCBBNJFFE-UHFFFAOYSA-N	468.491	2.034	0	40	JEAB	
CCCC(=O)N(c1ccc2c(c1)c(C(=O)OC)c(C)n2S(=O)(=O)CC)S(=O)(=O)CC	12275461	USYYWGPOKPQGPM-UHFFFAOYSA-N	458.558	2.417	0	40	JEAB	
O=C(c1ccccc1Br)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	12409687	ZLGLZXDCHKTOBK-UHFFFAOYSA-N	451.302	2.132	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)o1	12779912	RXSWDDDVDMUMDJ-UHFFFAOYSA-N	468.557	2.097	0	40	JEAB	
Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1	14202345	QGCUWGKOJRQROE-LLVKDONJSA-N	455.544	2.162	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)NCCCN1CCOCC1)c1cc(Cl)ccc1Cl	14401470	VDBJZMVHJDTRBN-UHFFFAOYSA-N	452.404	2.378	0	40	JEAB	
COc1ccc(N2CCN(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)CC2)cc1	15520302	RLNYBRAKWSAPNZ-QFIPXVFZSA-N	457.596	2.033	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	16024727	CFVUVCXNQXAHBL-YGWSKSRPSA-N	481.524	2.462	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1	18233718	FZHWWZXUNUPANV-NQIIRXRSSA-N	463.563	2.487	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	22921675	VYGIQZPYWJCQCR-HSZRJFAPSA-N	471.623	2.029	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)Cc2csc(NC(=O)C3CC3)n2)c(=O)[nH]c1=O	23055798	AUBLYXBTUFFYBG-UHFFFAOYSA-N	486.554	2.093	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(OC)c1	25195612	HVEFSGLIFJTZRN-UHFFFAOYSA-N	460.483	2.071	0	40	JEAB	
COc1ccc(CN2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c(OC)c1OC	30503882	LFAJJWBKMCODHF-UHFFFAOYSA-N	489.594	2.346	0	40	JEAB	
O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)NC[C@@H]1COc2ccccc2O1	32764691	XPPQYLQXQANDDA-JPYJTQIMSA-N	451.523	2.223	0	40	JEAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCN2S(C)(=O)=O)sc2c1CC[C@@H](C)C2	37201822	CMYVWAMYXLEPQN-IPYPFGDCSA-N	486.612	2.344	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O	100778145	KAMZZEXAJMOTQQ-JLFWUPFSSA-N	472.545	2.394	0	40	JEAB	biogenic
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(S(=O)(=O)NC)ccc3C)C2)cc1	222587889	GEPOYRRDFOAWMK-QGZVFWFLSA-N	495.623	2.341	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222839683	CJPJKGGTHWQWEY-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCCOCc1ccccc1)c1ccc(I)cc1	223773353	IHTYSWNKQBVCDG-UHFFFAOYSA-N	488.347	2.390	0	40	JEAB	
CCOC(=O)c1cnc(NC(=S)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C	225225298	IHRGOFKKGAHRPJ-UHFFFAOYSA-N	463.585	2.233	0	40	JEAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1C[C@H]1CCCO1	248005814	SXLZIZRXZLWQEQ-BHORNBKASA-N	481.936	2.188	0	40	JEAB	
O=C(COc1ccccc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O)Nc1nccs1	256055915	YZTGVIHHGLMGGX-WJDWOHSUSA-N	462.516	2.235	0	40	JEAB	
COc1cccc(CN2CC3(C2)[C@@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)n1	1549166338	CVGBEWJSDZSMDB-XMMPIXPASA-N	477.609	2.067	0	40	JEAB	
CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CNS(C)(=O)=O)Cc2ccccc21	2037912781	CMGQFZHVEIAVQP-UHFFFAOYSA-N	480.675	2.305	0	40	JEAB	
O=C(NC[C@H](O)CO)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2	2037949522	QVECCIMQMMXTON-SANMLTNESA-N	491.588	2.167	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c(OC)c1	932213	VHSKNLYUXAFCAM-UHFFFAOYSA-N	459.528	2.148	0	40	JEAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C	3332056	UOGOYANWRLDKBI-HZPDHXFCSA-N	476.489	2.039	0	40	JEAB	
Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1C	6320707	OHFSFYHCLZZWLL-UHFFFAOYSA-N	459.660	2.105	0	40	JEAB	
COc1ccccc1C(=O)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C	8884449	QUYVUGUABMKDGJ-KRWDZBQOSA-N	476.551	2.095	0	40	JEAB	
COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)c1OC	9382255	DKSWNCQOHWQBOX-KRWDZBQOSA-N	453.542	2.186	0	40	JEAB	
COc1cccc(N2CCN(C(=O)c3ccc(NC4=N[C@H]5CS(=O)(=O)C[C@@H]5S4)cc3)CC2)c1	9529928	ARJKQSJLQNXCBI-SFTDATJTSA-N	486.619	2.338	0	40	JEAB	
CSCC[C@H](C(=O)OCC(=O)NC(=O)NC1CCCCC1)N1C(=O)c2ccccc2C1=O	9562033	QTCLJZKHIGRMCS-QGZVFWFLSA-N	461.540	2.106	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2	9580624	YLIMDHPVHSKYIS-BBWFWOEESA-N	466.556	2.024	0	40	JEAB	
CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nc2cc(S(N)(=O)=O)ccc21	9672200	XFRVNWXEMFNXQF-UHFFFAOYSA-N	473.580	2.327	0	40	JEAB	
CCCCn1c(CSc2nnnn2C2CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9711770	TZMGMNKCWOMXBR-UHFFFAOYSA-N	477.616	2.471	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12	9715898	QGDKZVISUZDEFR-UHFFFAOYSA-N	498.561	2.131	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1	12525059	NERHLFYPZGXQSS-HSZRJFAPSA-N	496.589	2.498	0	40	JEAB	
O=C([C@H]1CCCN(C(=O)[C@@H]2CS[C@H]3c4ccccc4C(=O)N32)C1)N1CCN(c2ccccn2)CC1	13726486	NTONNWMYHAQULW-JCWFFFCVSA-N	491.617	2.239	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C(=O)N3CCOCC3)c3ccccc3)CC2)cc1	14070164	HWNWWWFNSQGVHR-HSZRJFAPSA-N	457.596	2.292	0	40	JEAB	
O=C(N[C@H](CN1CCOCC1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	14083841	HHJCFEHVVLOFMZ-WOJBJXKFSA-N	463.625	2.339	0	40	JEAB	
C[C@H](NCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(-c2ccccc2)cc1	14142366	ZHTRCSQGEIJCRP-NRFANRHFSA-N	450.583	2.007	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1	15432907	AGQGILUYZWALOB-UHFFFAOYSA-N	480.502	2.138	0	40	JEAB	
Cc1cc(=O)oc2cc(NC(=O)CCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc12	15951445	XXYSLKJPKISZNY-UHFFFAOYSA-N	483.546	2.353	0	40	JEAB	
COC(=O)C1CCN(C(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)CC1	16848404	PCAVIBFRXRPJOZ-UHFFFAOYSA-N	455.533	2.427	0	40	JEAB	
COc1ccc(NC(C)=O)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O	18242250	CYBONQPPYHIEQE-XMMPIXPASA-N	482.493	2.221	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	19817825	MXLFSBMTMGVKBF-FCHUYYIVSA-N	484.528	2.371	0	40	JEAB	
COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1OC	20023178	RNMSQGBKWOQZKW-UHFFFAOYSA-N	484.958	2.073	0	40	JEAB	
COc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1OC	20047000	LPDXNIOGTFPIBS-HNNXBMFYSA-N	464.540	2.224	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	20082587	UDGCPGMVVQVEED-XMMPIXPASA-N	489.580	2.390	0	40	JEAB	
C[C@H](Sc1nnc(CN(c2ccc(F)cc2)S(C)(=O)=O)n1C)C(=O)Nc1nccs1	20416444	YURKLIYRGUTVEA-NSHDSACASA-N	470.577	2.496	0	40	JEAB	
COc1ccc(CN(C)C(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC	20459327	RFPNYPSEFHFGTH-OAHLLOKOSA-N	464.540	2.288	0	40	JEAB	
C[C@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22332117	XDELLVOCEDNSPJ-ZDUSSCGKSA-N	489.413	2.496	0	40	JEAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl	22338181	OJXKPGTWTLRQET-ZDUSSCGKSA-N	474.988	2.396	0	40	JEAB	
COC(=O)Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	23123860	URFGYANJPQGYLQ-UHFFFAOYSA-N	477.535	2.426	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)CC1	23702194	OAWASRRVKPPCBG-FQEVSTJZSA-N	466.332	2.018	0	40	JEAB	
CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OC	27021356	RZOBSXJMRRGAGR-DEDYPNTBSA-N	451.504	2.066	0	40	JEAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2c1c(C)nn2CC	35374236	LHOGTMRFQTZYQN-UHFFFAOYSA-N	451.483	2.367	0	40	JEAB	
O=C(CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1)N1CCCC1	35421690	YKQWNKDVYCGITA-UHFFFAOYSA-N	498.649	2.007	0	40	JEAB	
Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCN(c2ccccn2)CC1	36081936	AKJLIIDNBGVPQB-UHFFFAOYSA-N	464.613	2.139	0	40	JEAB	
CCCCN(C(=O)CN1CCN(CC2CCCCC2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	40158304	QVHRCAPMCDSONE-UHFFFAOYSA-N	476.666	2.106	0	40	JEAB	
Cc1ccc([C@H]2[C@@H](N3C(=O)CN(C)C3=O)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C	58015360	OGRMNARXIIYXMQ-FCHUYYIVSA-N	464.522	2.347	0	40	JEAB	
Cc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCCO5)[C@@H]3C2=O)cc1Cl	100036755	LLFGILDSZQTGDY-OALUTQOASA-N	455.858	2.352	0	40	JEAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(N4CCCC4=O)cc3)n2)cc1OC	223604624	XVJUJTZREKCXTI-UHFFFAOYSA-N	458.496	2.359	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)Oc2ccc(Cl)cc21	225005504	RVQHUXKDOFRXQX-IBGZPJMESA-N	451.932	2.342	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	225421981	FDMPCGQGDPAOPL-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	225422516	NFEFXIUDCPRILZ-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)S(C)(=O)=O	260722587	QJDQSGMOQHHMKU-FYYLOGMGSA-N	491.585	2.082	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N[C@@H]3CCc4cc(OC)c(OC)cc43)C2=O)cc1	524730967	FBFRBKZNSKMMAQ-MOPGFXCFSA-N	453.495	2.327	0	40	JEAB	biogenic
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@H]4CN(C(C)=O)CCN4C)CC3)n2)s1	585263404	YLCIUWNJMHWXDS-LJQANCHMSA-N	471.631	2.498	0	40	JEAB	
CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N1[C@H]3CC[C@H]1CC(O)C3)C2	643575723	NBKIVUOXGUPDBS-PMACEKPBSA-N	459.587	2.081	0	40	JEAB	
Cc1cnc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)cn1	800007	DOJAFEVREXDJFT-UHFFFAOYSA-N	472.465	2.101	0	40	JEAB	
COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	4374514	WWVDXHFEDMVXFQ-AIFLQVKLSA-N	498.557	2.278	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@@H](C)[C@@H]24)cc1	8764297	DHDLGDJICXZNAK-CAMMWZPUSA-N	462.502	2.405	0	40	JEAB	
CCOc1ccc(CC(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1	8764654	PPUKJROORCZUNU-NRFANRHFSA-N	485.654	2.252	0	40	JEAB	biogenic
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O	9056575	ZHQCFLUDDFFPOY-MCMMXHMISA-N	459.934	2.426	0	40	JEAB	
O=C1CCCN1c1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	9583417	RSIQNCNAOYZENL-UHFFFAOYSA-N	481.571	2.038	0	40	JEAB	
CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C1=O)O[C@@H](C)C2	9691383	RFJBPJNUIZIVFG-HAWMADMCSA-N	495.532	2.263	0	40	JEAB	
CNC(=O)[C@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc2O1	9847231	IMJYYLSTCSXMBU-HSZRJFAPSA-N	494.573	2.464	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(F)cc2)cc1N(C)S(C)(=O)=O	10272079	PYJXLGMVLHNZRD-UHFFFAOYSA-N	457.549	2.145	0	40	JEAB	
COC(=O)Cn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2ccccc21	12354709	ZUDZKCMYMALZNT-ATQAJOFPSA-N	465.578	2.218	0	40	JEAB	
Cc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	12557483	STBYJXGTSZCFTA-KRWDZBQOSA-N	475.567	2.266	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O[C@@H](C)C(=O)N2CCOCC2)c1	12764802	YWPCNUAGQBNSER-SIKLNZKXSA-N	486.590	2.210	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(COc3ccccc3)o2)c(=O)[nH]c1=O	12871705	LCWYWIIIIVQUDB-UHFFFAOYSA-N	456.499	2.384	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(=O)[nH]c1=O	13072814	PCGIJAPUJWWUBZ-UHFFFAOYSA-N	491.614	2.006	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2[nH]c(C)c(C(=O)OC)c2C)NC(=O)N[C@@H]1c1ccccc1	13165084	HHECWAKNEKERLQ-LJQANCHMSA-N	455.467	2.446	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1	13678919	DVIHLWCXZCALSH-HXUWFJFHSA-N	481.596	2.273	0	40	JEAB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	15276016	UNBYXIODLHBJIW-JTHBVZDNSA-N	491.635	2.013	0	40	JEAB	
CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(Cc2ccco2)CC1	19366621	GWXKWYQWENOXGG-QFIPXVFZSA-N	491.552	2.499	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c1	20108676	UVPCXMQKOZOFGA-UHFFFAOYSA-N	462.480	2.196	0	40	JEAB	
COc1cc(OC)c2c(C)c(CC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)oc2c1	20622005	IFNLNFMASPJPCN-UHFFFAOYSA-N	451.523	2.443	0	40	JEAB	
CCC[C@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1N	20793035	AXXHKWJQCABMFO-AWEZNQCLSA-N	454.622	2.086	0	40	JEAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	22229025	KBFXYVJYXAHQPC-UHFFFAOYSA-N	486.377	2.312	0	40	JEAB	
CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	62569657	AVAYXSMGNIKIDO-UHFFFAOYSA-N	478.518	2.373	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(CN3C(=O)N[C@](C)(c4ccc(Br)s4)C3=O)nnc12	62625848	AWVGJQDOXDDOHZ-LJQANCHMSA-N	487.339	2.372	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1	67286762	RTLWCQYAEJXKFQ-DEOSSOPVSA-N	495.580	2.482	0	40	JEAB	
Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	95472335	APUQWWRERVGNTM-UHFFFAOYSA-N	495.045	2.237	0	40	JEAB	
COC(=O)[C@@H](CCCCNC(=O)COCc1ccccc1)NC(=O)COCc1ccccc1	144113537	SEUMNOSWCVNLRI-JOCHJYFZSA-N	456.539	2.364	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222460088	DYKPSZJQLBFRDK-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222553669	ZUJQBCNFBWMNMR-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
CCn1c(=O)sc2cc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21	225092652	XEOLQIWCYAYHJW-UHFFFAOYSA-N	463.537	2.259	0	40	JEAB	
COc1ccc(C(=O)N2CCS/C2=C/c2c(C)nn(C)c2C)cc1S(=O)(=O)N(C)C	225243862	GNGASGOGPHVQSG-XDHOZWIPSA-N	450.586	2.483	0	40	JEAB	
O=C(O)[C@H]1CC(c2ccc3c(c2)CCCC3)=NN1/C=c1\sc2nc(-c3ccncc3)nn2c1=O	256028206	YMEVFHRSVLLIHV-PQDCBLBRSA-N	472.530	2.112	0	40	JEAB	
CCc1nc2ccccc2n1CCC(=O)N1CCC2(CC1)C[C@H](n1ccc(O)nc1=O)[C@@](C)(O)CO2	257212360	CDAWUTITGVOODJ-CPJSRVTESA-N	495.580	2.025	0	40	JEAB	
COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c1	408573623	BZBJZCYTXNTOEY-IBGZPJMESA-N	491.548	2.469	0	40	JEAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1	409324552	USELKTJXAJXLOS-UHFFFAOYSA-N	451.570	2.184	0	40	JEAB	
Cc1nnnn1-c1cc(NC(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(F)c3)CC2)ccc1F	590148161	USKOEKXMPCJUCC-AWEZNQCLSA-N	470.484	2.426	0	40	JEAB	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC[C@@H]3CCCO3)ccc1-2	633550	OKBSCCXYADVWOD-OALUTQOASA-N	492.619	2.172	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2C[C@H](O)COc1ccccc1	678023	BYJSUAMPMUMZMZ-KRWDZBQOSA-N	452.536	2.198	0	40	JEAB	
COc1cc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc(OC)c1OC	2384294	XPWOPMRLYWTXEL-UHFFFAOYSA-N	473.511	2.187	0	40	JEAB	
Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C[S@@](=O)C3)cc1	2456853	RFOQNQJARPWYOZ-PMERELPUSA-N	458.565	2.446	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281182	HRKRURXHOTXNCO-NZQKXSOJSA-N	493.568	2.444	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccccc1F)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	8708622	FEKXFQHNBYKPCE-UHFFFAOYSA-N	469.560	2.307	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1	9441383	JNEWEARURLSUPE-UHFFFAOYSA-N	488.518	2.221	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	9460396	UBPDFMAQWCQSMK-IBGZPJMESA-N	484.578	2.264	0	40	JEAB	
Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)n1C	9526087	JPBRRPPBJIXDBX-UHFFFAOYSA-N	464.569	2.056	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)C[C@@H](C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	10708144	QGRMFJQZANFZLA-GOSISDBHSA-N	471.602	2.416	0	40	JEAB	
Cc1ccc(NC(=O)[C@H](C)OC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)cc1S(=O)(=O)N1CCOCC1	11135313	FFPKYNIQGBUTKD-HTUJPFKRSA-N	492.594	2.282	0	40	JEAB	
O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)c1ccc2c(c1)OCCO2	11689658	CUDDXCGSZVVJRL-UHFFFAOYSA-N	458.492	2.423	0	40	JEAB	
C[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12749433	CQBBXCHLOCFKOZ-HTAPYJJXSA-N	478.549	2.123	0	40	JEAB	
O=C(CCN1C(=O)CSc2ccccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	13114857	CVTZLZCKGHLCRE-UHFFFAOYSA-N	463.556	2.188	0	40	JEAB	
CC(=O)N1C[C@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)Oc2ccccc21	13163342	KBWIFKVZVJJIBY-JOCHJYFZSA-N	451.479	2.407	0	40	JEAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13496017	QJIDRDNNZQDJSX-LJQANCHMSA-N	456.547	2.030	0	40	JEAB	
O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	14014809	POFMMFQMBSXRFG-INIZCTEOSA-N	462.919	2.025	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@@H]1CCS(=O)(=O)C1	14247504	HTLGFHOYYAPBGS-NVXWUHKLSA-N	462.524	2.421	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cc(OC)c(OC)c(OC)c3)CC2)cc1	15137215	JEOVUFJORHSBDD-UHFFFAOYSA-N	478.567	2.438	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12	15934625	PJLDLVXDPXKJRK-OXJNMPFZSA-N	453.586	2.262	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)cc(C(=O)OC)c1	16188068	QRJUZCIGEBXBQD-UHFFFAOYSA-N	484.914	2.181	0	40	JEAB	
COC(=O)[C@@H]1SC[C@@H](C(=O)OC)N1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	19925398	CMRUOZXCCZSNSU-URXFXBBRSA-N	497.617	2.010	0	40	JEAB	
CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccco3)nnc12	33170000	LXISGRWUZNIBRH-UHFFFAOYSA-N	482.566	2.208	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccccc1OCC	67689747	MDALUFZVQKYRJJ-QFIPXVFZSA-N	482.537	2.307	0	40	JEAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)NCCc1ccccc1	101478745	BAJXZVRIASKZQD-BGYRXZFFSA-N	475.586	2.386	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222970235	VKVMBNFFTLTUJE-INIZCTEOSA-N	482.553	2.131	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223982079	QOOUEJRSFCMZRC-GOSISDBHSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224545823	JIXQGWYZHMPFQL-QHAWAJNXSA-N	455.555	2.280	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(-n3ccnc3C)cc2)cc1OC	225721206	UKFCETLANKRKRQ-UHFFFAOYSA-N	458.540	2.135	0	40	JEAB	
Cc1noc(C)c1CN1CCN2C(=O)c3ccccc3OCC[C@@H]3CCC[C@@H](CNC(=O)[C@@H]2C1)O3	253395187	BQQQRLZNDKMEPD-JTAQYXEDSA-N	482.581	2.454	0	40	JEAB	
COC(=O)C1=C(C(=O)OC)[C@H](C(=O)OC)N2C(=C1C(=O)OC)c1sccc1-c1cscc12	8431265	XBALEJLOTBIGKY-MRXNPFEDSA-N	475.500	2.379	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1	8954294	IFTDZMPLNGVTAG-SFHVURJKSA-N	471.604	2.491	0	40	JEAB	
CCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O	9109919	FKQGQKFCWZBUIC-IBVKSMDESA-N	471.517	2.219	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)no1	9284506	GZZQIVYGQPAZAN-UHFFFAOYSA-N	473.463	2.351	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c2)CC1	9376802	LQZJMJLIECHIDW-UHFFFAOYSA-N	498.605	2.030	0	40	JEAB	
O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NCc1ccc(S(=O)(=O)N2CCOCC2)s1	9854943	OZUWFXQVQJRNSW-UHFFFAOYSA-N	494.591	2.210	0	40	JEAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCc1cc(Cl)cc2c1OCOC2	10069769	SHDOZBJPANHRGD-UHFFFAOYSA-N	469.899	2.390	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1C	10078162	OEVMISIJWHTREL-MRXNPFEDSA-N	481.596	2.081	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)CC1	12140759	QHLZWTPGUDLEDI-UHFFFAOYSA-N	494.479	2.338	0	40	JEAB	
COc1cc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)ccc1OCC(=O)N1CCOCC1	12538709	CCZLWSKNFBVRFB-OAQYLSRUSA-N	482.533	2.283	0	40	JEAB	
O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12	12558312	GRYKEXHFHSAEFO-UHFFFAOYSA-N	459.528	2.067	0	40	JEAB	
CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)CC1	12872258	LPRHDKVWFZMSMR-YYWHXJBOSA-N	462.660	2.324	0	40	JEAB	biogenic
COCCNC(=S)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1	13083922	KNGLXCLSCCTBLM-KRWDZBQOSA-N	479.628	2.221	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](C)c3nnnn3C[C@@H]3CCCO3)cc2c1	13510395	ZEOCTAOAZJBHRP-UZLBHIALSA-N	456.547	2.038	0	40	JEAB	
CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@H]1c1cc(OC)c(OC)cc1OC	14163523	WCJZOWCTWSXRBK-SFHVURJKSA-N	478.527	2.421	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	15735473	OXPBWYUQSQMDCW-UHFFFAOYSA-N	459.977	2.158	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)cc1	15880812	UEJBZAAIPQSTSX-UHFFFAOYSA-N	460.537	2.050	0	40	JEAB	
Cc1cc2oc(=O)cc(COC(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)c2cc1Cl	18392936	LJRAFRWHYJZJEX-UHFFFAOYSA-N	480.926	2.471	0	40	JEAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@H]3CCCO3)cc12	19824114	MCIZOZSIWPFJGE-HXUWFJFHSA-N	458.628	2.333	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)c3ccc(C(=O)NC[C@@H]4CCCO4)cc3C2=O)cc1	20457473	OOLPRQUGRIMNCE-PMACEKPBSA-N	477.517	2.305	0	40	JEAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1	20638806	NSIIVCOZGHWMBA-JOCHJYFZSA-N	484.000	2.126	0	40	JEAB	
O=C(C(=O)N1CCN(Cc2ccccc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12	22628354	CBWILMNPBKJTLN-UHFFFAOYSA-N	474.561	2.027	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(CCOc2ccc(Cl)cc2)CC1	23187371	FBLQAOQQDWWJFX-UHFFFAOYSA-N	493.029	2.359	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23469140	YPXRSZGWWXUHAB-IBGZPJMESA-N	452.555	2.293	0	40	JEAB	
Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)CC1	24752645	FORPAAPLHNGITA-UHFFFAOYSA-N	487.578	2.212	0	40	JEAB	
O=c1oc2ccccc2n1CCN1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	24774341	PPZPUSSEJUQABO-UHFFFAOYSA-N	471.457	2.500	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)OCc1ncc(-c2ccccc2)o1	32866053	UNUDOYIUHUJZQI-OAHLLOKOSA-N	457.508	2.454	0	40	JEAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccccc2OCc2ccccc2)CC1	32895270	OJECWRMVMGGBIT-UHFFFAOYSA-N	473.576	2.471	0	40	JEAB	
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1	35127208	CVFJORPHLCJEHJ-UHFFFAOYSA-N	475.504	2.085	0	40	JEAB	
COc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)c3cccnc3Cl)CC2)c1	40070935	CGRSIYQCXYESKY-UHFFFAOYSA-N	453.948	2.340	0	40	JEAB	
Cc1csc(-c2cc(C)nn(CC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)c2=O)n1	58079619	APGLNXDODMCQDO-QGZVFWFLSA-N	464.613	2.332	0	40	JEAB	
CCCNC(=O)Cn1c(=O)/c(=C/c2ccc(Br)cc2)s/c1=C/C(=O)C(C)(C)C	96794465	VJUICAUELBGEBJ-XRWSEXJESA-N	465.413	2.423	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@@H]3C2=O)cc1	98212479	DOYUZMNNPMDUBV-IRXDYDNUSA-N	458.272	2.390	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NCc3ccccn3)CC2)cc1	101436906	CUVBVHLLNBIEFM-AQNXPRMDSA-N	472.611	2.296	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	8749521	TWMBIPMCTOVLGO-NVXWUHKLSA-N	498.561	2.376	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)cc1	8917111	WAAFBNQDABPMAU-UHFFFAOYSA-N	484.918	2.143	0	40	JEAB	
CN(C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccco1	9256919	UCHNOSIOZHTMMF-LJQANCHMSA-N	477.583	2.261	0	40	JEAB	
CC1(C)NC(=O)N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1=O	9462789	YUYSEGFTNQKWAN-UHFFFAOYSA-N	450.561	2.300	0	40	JEAB	
Cc1cc(N2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)nc(C(C)C)n1	9762484	KXGZZCATOZPSIY-IBGZPJMESA-N	482.610	2.171	0	40	JEAB	
CCn1c(CSc2nnnn2-c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9968763	XZBLNZIZIMMDIV-UHFFFAOYSA-N	485.595	2.345	0	40	JEAB	
COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	10727812	LHBXHJLSWGNLON-CQSZACIVSA-N	456.480	2.470	0	40	JEAB	
CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)cc1	11591577	FIZNMFGNUCMWES-XMMPIXPASA-N	450.495	2.337	0	40	JEAB	
Cc1cnc2c(c1N1CCN(C(=O)c3ccco3)CC1)c(=O)n(CCc1ccccc1)c(=O)n2C	11666139	MORVWASESSMQRG-UHFFFAOYSA-N	473.533	2.202	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C(N)=O)cc3)c2)CC1	12529320	OPIKJIZXIPENFV-UHFFFAOYSA-N	450.948	2.017	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	12635598	MLZOYLOGDLFLQP-UGCAPWQASA-N	468.506	2.484	0	40	JEAB	
Cc1ccc(CN2C[C@H](C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC2=O)cc1	12888363	APFKWSJYGQMOAL-LJQANCHMSA-N	459.543	2.016	0	40	JEAB	
Cc1ccc(NC(=O)CSCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1	13005589	KICTXIYQDSNGNY-UHFFFAOYSA-N	475.615	2.444	0	40	JEAB	
CCOC(=O)CNC(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@@H]3C)c3ccccc3n12	13085836	HTSMTWRSYYEJMF-HOTGVXAUSA-N	486.598	2.245	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1	13097138	WFXGVXFPUSQIIM-UHFFFAOYSA-N	457.533	2.338	0	40	JEAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@H]2CCCN2S(C)(=O)=O)sc2c1CC[C@H](C)C2	14238856	CMYVWAMYXLEPQN-KCQAQPDRSA-N	486.612	2.344	0	40	JEAB	
CN(Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O	14400471	CNTLPQPIZZLFIA-IBGZPJMESA-N	475.567	2.004	0	40	JEAB	
O=C1C[C@H](NS(=O)(=O)c2ccc(Br)cc2)CN1c1ccc2c(c1)OCCO2	15391576	VXPAQTSVNSZZKJ-ZDUSSCGKSA-N	453.314	2.304	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	16009794	CQMXSNBQIVWRQK-XITLKHQFSA-N	487.343	2.098	0	40	JEAB	
CC[C@H]1Oc2ccccc2C(=O)N(CC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	21790389	HDPYFZYJPFSVQR-HXUWFJFHSA-N	456.520	2.494	0	40	JEAB	
O=C(CN1CCN(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1)Nc1ccccc1C(F)(F)F	23257007	ZLDXFOYVXIZNGY-HOTGVXAUSA-N	450.461	2.170	0	40	JEAB	
O=C(CCn1cnc2ccc(Br)cc2c1=O)OCc1cc(=O)n2ccsc2n1	23515745	HFBXCVMFANMSTM-UHFFFAOYSA-N	461.297	2.362	0	40	JEAB	
COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1	25160431	YLTPBCFHQHJECG-FQEVSTJZSA-N	479.986	2.262	0	40	JEAB	
C[C@]12CCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC1)CS2	25341624	BHZVSWOWFAINQR-KSSFIOAISA-N	478.423	2.280	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCc2nc(-c3ccsc3)no2)cc1C	32835995	RNLSMTYVGSKEEB-NVXWUHKLSA-N	463.537	2.282	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	35374440	IHFQYUPHFZQLSY-KEIGDMNJSA-N	457.889	2.089	0	40	JEAB	
C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCCCN1C(=O)CNC1=NS(=O)(=O)c2ccccc21	58180686	UPHXBXQFQZFIKL-GDBMZVCRSA-N	450.561	2.019	0	40	JEAB	
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C	95908876	YCHKNKZKPFFKEV-WDSOQIARSA-N	461.559	2.133	0	40	JEAB	in-vitro
CC(C)n1cnc([C@H]2CN(S(C)(=O)=O)c3ccc(C(=O)N(C)Cc4ccccn4)cc32)n1	96156464	QTHKSPZOVTUWCP-IBGZPJMESA-N	454.556	2.438	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	217616276	KTTHAKJMLPSJHY-UTYOUJENSA-N	471.560	2.170	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	222951631	FDHDOKJCWPOKRA-HXUWFJFHSA-N	489.594	2.167	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1Cl	226061758	GKZVOZKVNGJJFG-IBGZPJMESA-N	482.942	2.326	0	40	JEAB	
Cc1cc2nc(CCC(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)[nH]c2cc1C	257286805	PNDABKXJWDJSBT-CPJSRVTESA-N	495.580	2.148	0	40	JEAB	
COCCn1nc([C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)C2)n(C2CC2)c1=O	585233795	OZKGEJOZAIETIT-LJQANCHMSA-N	460.600	2.473	0	40	JEAB	
Cc1ccccc1OCC(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1	585286116	VVZDVAZQGADDEU-SANMLTNESA-N	486.540	2.438	0	40	JEAB	
CN(CCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C)C(=O)CCc1cnn(C)c1	643560387	VJARBBIIRNQBLR-QHCPKHFHSA-N	497.640	2.292	0	40	JEAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1cccs1	2533235	VEHCGOQDCDEEEI-LVSKKATPSA-N	470.572	2.495	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC[C@H](C)C3)c2C)c1	8755321	AHYINBBRKDPQOY-ZDUSSCGKSA-N	457.574	2.175	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1	9190970	KUFZBJNJFHFBPA-NQIIRXRSSA-N	489.569	2.313	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C2=O)cc1	9304058	AEKGDYUXNFHFMT-NRFANRHFSA-N	497.426	2.461	0	40	JEAB	
CN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1	9616257	SYSMIPLPLJDZQT-UHFFFAOYSA-N	479.002	2.365	0	40	JEAB	
O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCc1ccccc1F	9747248	UVGHGLGEUGWEHU-MRXNPFEDSA-N	453.561	2.253	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1cc(OC)ccc1OC	9761630	ZDIHGKHPFMLDRY-UHFFFAOYSA-N	460.464	2.194	0	40	JEAB	
N=C(Nc1ccc2c(c1)OCCO2)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1	9938536	OKOKEJWIOVPCPJ-UHFFFAOYSA-N	477.510	2.268	0	40	JEAB	
CCn1c(Cn2nc(-c3ccc(F)cc3)oc2=O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	10423189	BIQVHTIYDYMEOD-UHFFFAOYSA-N	487.513	2.081	0	40	JEAB	
CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](C)C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12	11866972	TUQRAKNQXONODX-LAVPKYONSA-N	456.539	2.393	0	40	JEAB	
COc1ccc(CCNC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)cc1	12236810	UCMGHXWDISEFPX-UHFFFAOYSA-N	452.536	2.492	0	40	JEAB	
CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)cc2C1=O	12640487	WNKXPMPQYFOBSS-GOSISDBHSA-N	492.594	2.157	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)c1	12684276	SWPCFIHLRTWYNN-UHFFFAOYSA-N	464.503	2.154	0	40	JEAB	
C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13004189	CIWRASIHITVLRY-IRXDYDNUSA-N	480.583	2.191	0	40	JEAB	
CCOC(=O)Cn1nnnc1[C@H](CC)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13496018	QJIDRDNNZQDJSX-IBGZPJMESA-N	456.547	2.030	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)cc1OC	13727078	MMLAZXRYYNGLSE-UHFFFAOYSA-N	484.552	2.216	0	40	JEAB	
O=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	14200096	OKHFEIGCQUQDGF-UHFFFAOYSA-N	482.312	2.482	0	40	JEAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCCC1	14245531	RUAAOORWEGRQCQ-HNNXBMFYSA-N	487.534	2.010	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1	22227575	ZPDNZMBRUXQQRR-UHFFFAOYSA-N	452.598	2.154	0	40	JEAB	
CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)NCCCN2CCOCC2)cc1	22232849	YAYPORXKYLUWHT-UHFFFAOYSA-N	479.574	2.009	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(C)CC2)cc1	22872854	XJSLYQVFHATNCD-QHCPKHFHSA-N	459.554	2.217	0	40	JEAB	
COc1ccc(OCCN2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)CC2)cc1	23865772	JEZRWMCSRGCNHE-IBGZPJMESA-N	493.651	2.381	0	40	JEAB	
Cc1cccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1	26195550	KPFFTCNLGDMVSK-QFIPXVFZSA-N	485.606	2.405	0	40	JEAB	
O=C(CCN1CCN(Cc2ccc(Cl)s2)CC1)NN1C(=O)NC2(CCCCC2)C1=O	28634594	UMNOVPIBVNGQIZ-UHFFFAOYSA-N	453.996	2.195	0	40	JEAB	
COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(C[C@H]3CCCO3)C4=O)c3c1OCO3)CCN(C)C2	32124311	NKRIPPODVTXWFV-OAHLLOKOSA-N	493.516	2.439	0	40	JEAB	biogenic
O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	35380138	JFWXZVHJYVDGJE-NRFANRHFSA-N	471.579	2.128	0	40	JEAB	
Cc1c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cnn1[C@H]1CCS(=O)(=O)C1	40140775	NEMLNKHUSJOAEO-HNNXBMFYSA-N	487.003	2.241	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O	40478080	HJQVDOJOBVBEHO-UHFFFAOYSA-N	468.420	2.130	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3F)CC1)n2CCc1ccccc1	56952812	PZVVXHXOUGYYTF-UHFFFAOYSA-N	462.529	2.127	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	100902102	UEOITCYHVGYOKV-SOCHCVHCSA-N	456.545	2.383	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3C=C(C)[C@@H](n4[nH]c(=O)n(Cc5ccccc5)c4=O)C[C@H]3C2=O)cc1	102533808	ZSJHJZNFPDLKGH-NJYVYQBISA-N	460.490	2.092	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@H](Sc2nc3ccccc3s2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	103139327	RBALNWWQAAOZFJ-CJSSEVFESA-N	497.547	2.472	0	40	JEAB	
CCOC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c(C)nn(CC)c3C)c(=O)n12	103680594	RWVCRHKASXVSNZ-KWYIERSSSA-N	466.563	2.082	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4C[C@H](C)C[C@@H](C)C4)nc(=O)c32)c(OC)c1	139075583	VWAZLBAQOMNSPK-UMVBOHGHSA-N	455.515	2.334	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223041801	WMGYYSRCGPRPQY-FQEVSTJZSA-N	489.594	2.086	0	40	JEAB	
Cc1ccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C	224479540	MYSMAOPXYDEDPV-IBGZPJMESA-N	462.568	2.287	0	40	JEAB	
Cc1cc(N2CC[C@](O)(CN(C)Cc3ccc(OCCCN4CCCC4=O)cc3)C2)ncn1	585271426	YSOCWGDFDINFAS-VWLOTQADSA-N	453.587	2.250	0	40	JEAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)CCCn2cncn2)Cc2ccccc21	643554404	IGSZLLOCOMIPFQ-UHFFFAOYSA-N	462.558	2.140	0	40	JEAB	
CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1	3302954	PXSTVZJAXLFGGT-KRWDZBQOSA-N	472.441	2.453	0	40	JEAB	
O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2)NC1CCCCC1	4356050	YAUMKKOBILIXJL-UHFFFAOYSA-N	487.578	2.218	0	40	JEAB	
Nn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1Cl	8644455	QISZMSUIRMXPCR-UHFFFAOYSA-N	473.367	2.344	0	40	JEAB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O	8735422	BJNVEVUUOYPCOI-QFIPXVFZSA-N	492.504	2.101	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)[C@H]2C)cc1	9365226	JTBBVIWNDUYIJF-QGZVFWFLSA-N	471.535	2.056	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccccc2O)c1	9515035	JAHOHKJHCZQWSE-UHFFFAOYSA-N	463.556	2.277	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)c(OC)c1	9675066	MIPJSYUMRIUNLL-MOPGFXCFSA-N	473.873	2.298	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccccc1N1CCCC1=O	9716670	GOGGKQWNNBUMAH-UHFFFAOYSA-N	472.567	2.193	0	40	JEAB	
Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C1CC1	9727491	ZYPRCMPRVLAHPM-ZDUSSCGKSA-N	451.574	2.062	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1	9995990	MKDVGXKOAJWKGU-INIZCTEOSA-N	464.588	2.149	0	40	JEAB	
O=C(Cn1cnc2ccccc21)NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21	11666070	MIVJKRGZPFDNDF-UHFFFAOYSA-N	499.554	2.458	0	40	JEAB	
CC(=O)Nc1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1	11858166	VDYLQDYAFJDOHA-UHFFFAOYSA-N	451.526	2.129	0	40	JEAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1Br	11858360	NLMNROCHIMTEHD-UHFFFAOYSA-N	475.342	2.325	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c(OC)c1	12527481	PWXVNYGCJURVEY-OBLBUWMUSA-N	496.545	2.304	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)nc(C)n1	12542698	HBPDCKDYRKDXJX-ROUUACIJSA-N	471.539	2.008	0	40	JEAB	
O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12563688	MVDXZLJGZZURRC-HXUWFJFHSA-N	488.562	2.162	0	40	JEAB	
CC(C)CN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12693397	DKQBWYOEWVZBNI-UHFFFAOYSA-N	488.548	2.339	0	40	JEAB	
O=C1N[C@@H]2CS(=O)(=O)[C@H](CCCCC(=O)N3CCC(c4nc5ccccc5s4)CC3)[C@@H]2N1	12809146	NLJRIBXRUHXSGQ-YVWKXTFCSA-N	476.624	2.410	0	40	JEAB	
COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)c1OC	13565534	VFAXLADEKIWQEL-QFIPXVFZSA-N	467.566	2.480	0	40	JEAB	
CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nnc(C)s1	15019852	PZGFMGYNUSVFFX-UHFFFAOYSA-N	467.602	2.155	0	40	JEAB	
COc1cc2c(cc1OC)CN(CC(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)CC2	15294129	RSGPLQFMQSKWKB-UHFFFAOYSA-N	453.539	2.135	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	16009793	CQMXSNBQIVWRQK-XQNUDUSMSA-N	487.343	2.098	0	40	JEAB	
O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	19027232	AVQPDDUDMJABSL-HNNXBMFYSA-N	492.937	2.250	0	40	JEAB	
O=C(c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3=O)CC2)cc1)c1cccnc1	19877423	QTIRARSLZXZAEG-JOCHJYFZSA-N	484.512	2.495	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(C(C)C)nc4c(C)nn(C)c34)CC2)cc1	28557701	NQIZEWFOIHPKBH-UHFFFAOYSA-N	471.587	2.264	0	40	JEAB	
COC(=O)C[C@@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(OC)c(OC)c1	30498828	XLKDJUXXPSTFIC-GOSISDBHSA-N	462.524	2.413	0	40	JEAB	
COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@@H]2Oc1cc2c(c(O)c1OC)C(=O)O[C@H](C)[C@@H]2O	31165344	WLSOGIGMSWCVID-JCKYPRNRSA-N	462.407	2.092	0	40	JEAB	biogenic,in-vitro
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	33821728	KUIZFCYTWLYTDP-GFTAFNIFSA-N	463.465	2.434	0	40	JEAB	
CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	39558818	BGBVFLIDHZGANM-PCHFFBJNSA-N	467.570	2.268	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	97973232	XRFOIRMXQHXTRL-LUYSREMJSA-N	454.497	2.170	0	40	JEAB	
CCOC(=O)C1=NO[C@@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]12	100332145	BEFSELWFUMNQME-FVHFIHITSA-N	486.834	2.290	0	40	JEAB	
O=C(CSc1nc(O)cc(=O)n1-c1ccc(Cl)cc1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	100762620	IAROKPQUZIMSAG-GJZGRUSLSA-N	484.965	2.491	0	40	JEAB	biogenic
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCOCC2)cc1	224587200	AMLWUVSVHFBVKR-QHCPKHFHSA-N	475.611	2.388	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1C	226065367	WFURNGJSFOHOCA-NRFANRHFSA-N	476.551	2.372	0	40	JEAB	
NC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1	408592880	KQROTQLRVFDELQ-LJQANCHMSA-N	494.411	2.063	0	40	JEAB	
Cc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)CC1=O	408615057	LJNXSYJVBZNVGC-FQEVSTJZSA-N	464.566	2.439	0	40	JEAB	
COc1ccc(-c2nnc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)o2)cc1OC	408713887	CAJQBZIDYCGXCK-UHFFFAOYSA-N	474.539	2.341	0	40	JEAB	
CSCC[C@@H](C(=O)N1CCN(c2ccc(O)cc2)CC1)n1c(O)nc2ccccc2c1=O	524733215	GNNGXWVOKICIJJ-FQEVSTJZSA-N	454.552	2.451	0	40	JEAB	
Cc1noc(C)c1-c1ccc2c(c1)NC(=O)CN1CCN(S(=O)(=O)c3cccnc3)C[C@@H]1CO2	1772594507	HCUZEGXETYPZSI-GOSISDBHSA-N	483.550	2.059	0	40	JEAB	
CC(=O)N1CCN(Cc2ccc(OCCN(C)C)cc2)C[C@@](O)(COc2ccc(F)cc2)C1	2037940763	DYTSUCQBYCMDHO-VWLOTQADSA-N	459.562	2.240	0	40	JEAB	
O=C(O)CC1(CC(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)CCCC1	5438571	HYPIBOGDUXHCGX-LVNJIZSUSA-N	456.499	2.225	0	40	JEAB	biogenic,in-vitro
CC(C)CN(C(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1)[C@H]1CCS(=O)(=O)C1	8753237	VYGONRQOKHOJLP-INIZCTEOSA-N	475.596	2.285	0	40	JEAB	
CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)c2ccccc21	9189934	RVLKCVOZGZLAFA-RUZDIDTESA-N	461.474	2.186	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCCc3ccccc3)CC1)n2Cc1ccccc1	9290748	FHDFZUDAGNVKMB-UHFFFAOYSA-N	458.566	2.226	0	40	JEAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C1CCN(C(=O)c2ccco2)CC1	9378928	AKRZGBIDZODJOX-UHFFFAOYSA-N	454.527	2.066	0	40	JEAB	
COc1cccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	9493770	BUUIMWRCLAWAPT-KRWDZBQOSA-N	474.583	2.377	0	40	JEAB	
CCn1c(SCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccco1	9514825	SSXVUIZAQDTZJH-UHFFFAOYSA-N	495.558	2.449	0	40	JEAB	
O=C(NCC(=O)N1CCCC1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl	9678187	XTYXNVFGUAMCFV-UHFFFAOYSA-N	491.013	2.203	0	40	JEAB	
CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C1=O)O[C@H](C)C2	9691380	RFJBPJNUIZIVFG-PVPMGCCUSA-N	495.532	2.263	0	40	JEAB	
COc1ccc(C(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)cc1Br	12752447	ITJJPXALAUKEBV-UHFFFAOYSA-N	469.357	2.409	0	40	JEAB	
CC(C)CN(C(=O)c1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12928356	DBHAYXCVOAFJDQ-UHFFFAOYSA-N	450.495	2.241	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccc(Cl)cc2)c1	13113431	PPHYAKXRJNIVBH-LBPRGKRZSA-N	476.869	2.213	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN(C(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)CC1	18128506	NJQVDSFSNDGKBP-KRWDZBQOSA-N	473.599	2.389	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(OC)cc1OC	19817926	CZGHARDJSDWURK-YADHBBJMSA-N	484.528	2.371	0	40	JEAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)ccc1OC	26112128	ZHGGMVGFEGOSDS-HNNXBMFYSA-N	461.540	2.155	0	40	JEAB	
O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1	27748762	YSGCXYQPSURZLV-WBMJQRKESA-N	456.314	2.398	0	40	JEAB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)N[C@H]2CCS(=O)(=O)c3ccccc32)C(C)C)c1	32841213	CLECCAWYCOGHAV-FPOVZHCZSA-N	460.552	2.493	0	40	JEAB	
CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1	32848139	KDPZMPWFDJOQRZ-JOCHJYFZSA-N	483.956	2.284	0	40	JEAB	
CCCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32994480	WUTFXOIBMBNEFL-UHFFFAOYSA-N	486.598	2.248	0	40	JEAB	
O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(C/C=C/c2ccccc2)CC1	36575686	ZPJYMQSGBMOQNF-ZMTJCJBESA-N	490.560	2.474	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1	56896090	XCOFFEXQHISJTF-XMMPIXPASA-N	473.577	2.386	0	40	JEAB	
Cc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@H]3C2=O)cc1F	101262675	OLBRGTIJUUPXHT-QZTJIDSGSA-N	450.386	2.406	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	103013037	ADUWESNTOBTNBP-KDURUIRLSA-N	457.508	2.038	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	222936327	KPEDFHSWNOFBKW-IBGZPJMESA-N	461.584	2.405	0	40	JEAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224105088	XSIAYDSZRIXVSV-GOSISDBHSA-N	471.579	2.411	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225490174	POALHZNEKPSVHR-JCGIZDLHSA-N	476.371	2.254	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2ncn[nH]2)cc1C	226053094	CRNUJPRPJVNDIY-UHFFFAOYSA-N	489.623	2.264	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc(C)c(C)c1	408618220	DPCQPSIGYDLNKF-UHFFFAOYSA-N	475.611	2.264	0	40	JEAB	
C[C@@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704104	JQEKAMYYXABCTO-ZGBFETHSSA-N	485.606	2.470	0	40	JEAB	
Cc1c(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	408783336	NQQYOYIDZORNRN-UHFFFAOYSA-N	454.552	2.302	0	40	JEAB	
O[C@]1(COc2cc(F)cc(F)c2)COCCN(Cc2cccc(OCCn3cncn3)c2)C1	585281997	DYUSFSREYHYCQC-QHCPKHFHSA-N	460.481	2.278	0	40	JEAB	
CC(C)c1nnc(CCC(=O)N2CCO[C@](COc3ccc(Cl)cc3)(CC(N)=O)C2)o1	585287104	STOCHYLQSRLOLE-OAQYLSRUSA-N	450.923	2.331	0	40	JEAB	
CC1CCN(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)CC1	643559122	MXWAFFWBOMXMKR-GOSISDBHSA-N	479.021	2.308	0	40	JEAB	
CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc2s1	3448468	BHJWWUXRFXEFCA-CYBMUJFWSA-N	481.621	2.399	0	40	JEAB	
COc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c3=O)cc1	8849186	UIDJNAIWHBJKQQ-UHFFFAOYSA-N	477.399	2.103	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)[C@@H]1CCS(=O)(=O)C1	9127292	WZSDFCUJEKZGCW-CQSZACIVSA-N	475.489	2.270	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1N1CCCC1=O)c(=O)n2Cc1ccccc1	9315087	FMYHYKQXWLNRAR-UHFFFAOYSA-N	486.532	2.193	0	40	JEAB	
NC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	9469169	VZDIRQLWYZYYBO-UHFFFAOYSA-N	472.567	2.049	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)Nc2c(C(=O)OC)cc(OC)c(OC)c2OC)cc1	9963489	PADZMZFFKBCHIJ-UHFFFAOYSA-N	453.469	2.477	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1cccc(NS(C)(=O)=O)c1	10548132	NHNHYJNDGXAYLD-SJFMBGHLSA-N	465.597	2.289	0	40	JEAB	
CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12	11866991	XROQVGLKUMWXNI-CJAUYULYSA-N	456.539	2.394	0	40	JEAB	biogenic
COC(=O)NCCc1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc2sc(=O)[nH]c2c1	12418181	IWOOHLWVYQRXKI-UHFFFAOYSA-N	467.525	2.306	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCN(c2ncccn2)CC1	12748447	SYXRDJRGDYDJLI-KRWDZBQOSA-N	488.010	2.018	0	40	JEAB	
NS(=O)(=O)N1CCC(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1	12907271	NFFVUQRDPYQMGK-UHFFFAOYSA-N	478.565	2.114	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)C1	13128060	APCWJBUHZIGLSX-OYRHEFFESA-N	464.610	2.147	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc3ccccc3c(=O)[nH]2)cc1	14227642	ODUSVPIITUHXOL-AWEZNQCLSA-N	457.508	2.399	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1C	15144204	VSOUJYBHWQWVDI-SFHVURJKSA-N	485.610	2.423	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC	16021909	PMUBMKVTKCAKNX-YGWSKSRPSA-N	463.534	2.323	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	19817764	ZBKGDTIHDXHAOC-XZOQPEGZSA-N	480.565	2.228	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCc3cc(=O)n4ccsc4n3)c12	21441485	NDBUAXHXDGQWSQ-HNNXBMFYSA-N	499.574	2.403	0	40	JEAB	
O=C(COc1ccc(Br)cc1F)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	25046760	CELJLSVIXRAASZ-LJQANCHMSA-N	479.302	2.478	0	40	JEAB	
CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)Oc2ccccc21	30942455	FZJVKXYSQNGPJI-HRAATJIYSA-N	473.551	2.151	0	40	JEAB	
CCN(CC)C(=O)CN1CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)CC1	31577428	PGOMEIGMYDPNLQ-UHFFFAOYSA-N	499.578	2.357	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4c(C)cccc4C)c(=O)c3s2)C1	33141236	WUJVKJFKPICLID-INIZCTEOSA-N	468.583	2.461	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc3c(n2)Nc2ccccc2S3)CC1	34858958	CMGXXLINJVVGML-UHFFFAOYSA-N	473.628	2.231	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(Cc3cccs3)C(=O)[C@H]24)no1	35289979	DUYKUDNQILNNKL-KXJGTOPRSA-N	482.562	2.393	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@@H]1CCS(=O)(=O)C1	36592967	XDNBIALEWKPTKN-CRAIPNDOSA-N	460.581	2.145	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(Br)o1)CN1CCN(C(=O)c2ccco2)CC1	95947754	DHQWDPAXYJKVPE-GQCTYLIASA-N	451.273	2.219	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	100203917	KUIZFCYTWLYTDP-MVOHMCPASA-N	463.465	2.434	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@]3(C)[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	101262205	RZCQDIMGPYXRJS-LJGHQCRRSA-N	486.571	2.393	0	40	JEAB	
CCOC(=O)/C=C1/SCC(=O)N1CCOC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O	208383780	IPCBIXMLKBYVCP-SFQUDFHCSA-N	495.598	2.036	0	40	JEAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCSc2ncn[nH]2)CC1	222614094	CKBLCNBTLYGSCG-UHFFFAOYSA-N	467.617	2.246	0	40	JEAB	
COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl	222830319	SKRNRSFTMMARCR-UHFFFAOYSA-N	484.958	2.073	0	40	JEAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C(=O)OCC)CC2)c(Cl)c1	408636938	WMYQOGJSWYMCKJ-UHFFFAOYSA-N	461.968	2.098	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O	408661907	WKKCMAHJMXPAAE-CQSZACIVSA-N	459.886	2.332	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)CC1	408693435	UJLKHNCLAVUYRW-UHFFFAOYSA-N	453.561	2.174	0	40	JEAB	
CN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575424948	WGWSQOXQCDWEKS-LBPRGKRZSA-N	461.197	2.409	0	40	JEAB	
O=C1COc2ccccc2CC=CCC2(CCN(C(=O)c3ccccn3)CC2)C(=O)NCCN1	2037819049	XVCXRLFZRKEKRQ-UHFFFAOYSA-N	462.550	2.118	0	40	JEAB	
CN(C[C@H]1COC2(CN(C(=O)Nc3ccc4c(c3)OCO4)C2)CS1(=O)=O)C1CCCCC1	2332243304	ZYHVFPUMUMTIEQ-SFHVURJKSA-N	465.572	2.080	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1	798871	DDRRUFPCFHIASJ-UHFFFAOYSA-N	483.525	2.361	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	1379326	VACHCXDXNYRTPD-IBGZPJMESA-N	451.570	2.037	0	40	JEAB	
COc1ccc(N2CCn3c2nn(CC(=O)N2CCC(Cc4ccccc4)CC2)c(=O)c3=O)cc1	8849105	PUWDQOHOKRFGNG-UHFFFAOYSA-N	475.549	2.047	0	40	JEAB	
Cc1ccc2nc(COC(=O)/C=C/c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3Cl)cc(=O)n2c1	9003966	ZHTNWNSFLIODRD-MQDFFIGUSA-N	476.942	2.277	0	40	JEAB	
C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)Nc1ccccc1F	9093280	XGWDECGQHILANS-CQSZACIVSA-N	476.530	2.466	0	40	JEAB	
CCOc1ccc(CCNC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OCC	9464599	KXDXVQMMRJHTPQ-UHFFFAOYSA-N	478.567	2.250	0	40	JEAB	
CCCn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c2ccccc2c1=O	9662204	NFEHTWWGSXROBZ-UHFFFAOYSA-N	486.550	2.088	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O	9909824	DRMACXFTQPSXEP-VWLOTQADSA-N	478.505	2.380	0	40	JEAB	
COc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1	9962918	YAOWCPCDXASOTD-UHFFFAOYSA-N	475.354	2.372	0	40	JEAB	
CCn1c(CN2C[C@@H](C(N)=O)Oc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	12550161	UFUUQDMIYCZYQV-QFIPXVFZSA-N	483.594	2.484	0	40	JEAB	
C[C@@H]1OC(C)(C)O[C@H]1[C@@H]1CNc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2N1C(=O)c1cccnc1	13133215	FJTPXNZVTDBLEX-DUVNUKRYSA-N	470.530	2.130	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508940	BWSJEAYBNJJVKK-YKSBVNFPSA-N	465.554	2.251	0	40	JEAB	
CCOC(=O)C1=C(CSc2nnnn2-c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccco1	15405057	ZEQPDAQKYRRWHW-KRWDZBQOSA-N	456.484	2.227	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)CC2)cc1	21865880	RLCTUUDTDSBTQL-FQEVSTJZSA-N	478.640	2.146	0	40	JEAB	
Cc1cc(C)cc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1	22935008	DHSDLXSBKPHQBW-UHFFFAOYSA-N	458.628	2.252	0	40	JEAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)NCC(=O)O)S2)cc1	28066601	AQAINULSHRTKNY-MOPGFXCFSA-N	466.519	2.435	0	40	JEAB	
CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccc(C(=O)OCC)cc2)c1=O	33140950	YHMKVNBDHRWKDU-UHFFFAOYSA-N	485.566	2.445	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@@H](c3ccccc3)C2)cc1)N1CCOCC1	35311619	AJUPMSXNXABXRM-LJQANCHMSA-N	450.582	2.276	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN1S(=O)(=O)N1CC=C(c2c(OC)cc(OC)cc2OC)CC1	58103458	DQOOKTGQSCJKDE-KRWDZBQOSA-N	454.545	2.074	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@H]2O4)no1	100436263	JUJDCRSGAUEBHO-ARMXWLFJSA-N	464.522	2.500	0	40	JEAB	
O=C(COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	101255972	APVBTUVPAOHBOA-TWVWUCKLSA-N	497.013	2.047	0	40	JEAB	
COCCCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	113935658	GRTPVMCEQRPHGU-UHFFFAOYSA-N	482.555	2.069	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223533782	FHBIEZAGXYOUNZ-QGZVFWFLSA-N	475.567	2.125	0	40	JEAB	
COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)cc1Cl	224322127	IFJKTZCMEPSORW-UHFFFAOYSA-N	462.938	2.338	0	40	JEAB	
Cc1nc2cc(NC(=O)CN3CCN(S(C)(=O)=O)C[C@@H](COc4ccccc4)C3)ccc2n1C	257255346	KHCNZKNKXVCYTO-IBGZPJMESA-N	485.610	2.093	0	40	JEAB	
Cc1cc(C)n(CCCC(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc34)C2)c(=O)n1	257296835	REOBVZHDNACDOS-RUZDIDTESA-N	464.570	2.073	0	40	JEAB	
C[C@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	260813066	PGQUEKJCKPLPKN-GFCCVEGCSA-N	461.512	2.154	0	40	JEAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(=O)OC)cc3)c2=O)=N1	409046560	KQFPOQWJPMNRPK-CBIIRDDDSA-N	492.553	2.350	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)nc3C)c(=O)n2[C@@H]1c1ccc(O)cc1	650162	QFAYEDPAWASSFN-BUDOKORBSA-N	452.536	2.029	0	40	JEAB	
CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O	1161002	RRQSCIAIKLDNFL-UHFFFAOYSA-N	450.421	2.221	0	40	JEAB	
COc1cc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)ccc1-n1cnnn1	1359522	YXNNAOHMAANBHU-HNNXBMFYSA-N	485.501	2.428	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NCc1ccco1	3239940	UPRJULRFEWRHNS-UHFFFAOYSA-N	454.504	2.500	0	40	JEAB	
CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccccc1	3558583	OMSGUDKKIOMEDB-IBGZPJMESA-N	461.430	2.430	0	40	JEAB	
Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)o1	8687277	JXVSCYCYPVJFIY-UHFFFAOYSA-N	456.904	2.366	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3COc4ccccc4O3)CC2)cc1	9244532	NWUPVERIIZSHNP-IBGZPJMESA-N	458.536	2.246	0	40	JEAB	
COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2	9348171	AZPKMAINDPQSJY-UHFFFAOYSA-N	459.568	2.485	0	40	JEAB	
C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)NCc1ccco1	9442426	UAMUIKLHXHZVLU-CQSZACIVSA-N	478.552	2.148	0	40	JEAB	
CCN(C(=O)COC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1)[C@@H]1CCS(=O)(=O)C1	9544304	DNSZETUQWGVNNU-QGZVFWFLSA-N	480.539	2.071	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(C)c1	9633023	NXIJTZZBJITVSK-MRXNPFEDSA-N	457.577	2.398	0	40	JEAB	
CCOc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n(CC(=O)OC)c(=O)n(C)c3nc12	10271934	VCIRCWKCGNOMKT-UHFFFAOYSA-N	473.489	2.377	0	40	JEAB	
O=C(COc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12675569	MODXUWBDFIKRAT-UHFFFAOYSA-N	455.330	2.488	0	40	JEAB	
COc1ccc(NC(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)cc1OC	13691318	KCCAUTZKBUZQCX-UHFFFAOYSA-N	450.495	2.360	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N(CC)CCc1ccncc1	13725293	PSDSYNANBUTHJP-MRXNPFEDSA-N	481.596	2.046	0	40	JEAB	
O=C(N[C@@H](CN1CCOCC1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	14083838	HHJCFEHVVLOFMZ-UXHICEINSA-N	463.625	2.339	0	40	JEAB	
COc1ccc(Cn2nnnc2SCC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1	14186362	OUVSXYUVCKYJOP-UHFFFAOYSA-N	459.553	2.027	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)c3ccc(F)c(F)c3)c2)CC1	14675414	PLKYYSVKZTZJMD-AWEZNQCLSA-N	480.489	2.246	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	16012785	REEZZPMNYMBZSP-SAQZZPNQSA-N	487.343	2.098	0	40	JEAB	
CCN1C(=O)[C@@H](NC(=O)C(=O)N2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc21	20591796	XUOMAYYAUYQIRE-FQEVSTJZSA-N	485.382	2.317	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]21	20758443	KNXFSFGRVXVEOJ-WVFLDODXSA-N	480.952	2.396	0	40	JEAB	biogenic
Cc1cc(Br)ccc1SCC(=O)OCCCn1c(=O)c2c(ncn2C)n(C)c1=O	21376409	HKOXQMLDMZWXSH-UHFFFAOYSA-N	481.372	2.230	0	40	JEAB	
CCN(CC)[C@@H](CNC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)c1cccc(OC)c1	22701002	NBLBBXCHWWWRLV-QFIPXVFZSA-N	471.602	2.055	0	40	JEAB	
COc1ccc(CCn2c(C)cc(C(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2C)cc1	22920105	CNTXWHGIIFANDA-QFIPXVFZSA-N	473.639	2.344	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)C(=O)N1c2ccccc2NC(=O)C1(C)C	32776304	HDPOIWQPYGJDGC-AWEZNQCLSA-N	474.539	2.108	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccccc1C(=O)NC1CCCC1	35286698	CQBNPLCTEHSOPV-UHFFFAOYSA-N	484.622	2.445	0	40	JEAB	
COc1ccccc1NC(=O)Cc1noc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)n1	40159374	SKZZGOWMPDNJKR-UHFFFAOYSA-N	463.450	2.486	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1	67205221	IUVVIMBFJADWFK-QHCPKHFHSA-N	497.640	2.226	0	40	JEAB	
CCC(C)(C)NC(=O)[C@@H]1N(CC(C)C)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]21O3	100435297	QGHNBYUNDJJKEH-FJPNIYADSA-N	459.612	2.476	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1[C@@H](C)CCC[C@@H]1C	103439670	HHHWKULDPZBZNP-ULQDDVLXSA-N	468.572	2.238	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222565363	PVGCYDQXUVSVTF-MRXNPFEDSA-N	466.991	2.116	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222866728	MUEIKTGFHHXWPG-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@@H](C)COc1ccccc1	223385767	CMQYVSZCVUTHTH-SFHVURJKSA-N	462.568	2.232	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)s1	224150701	PMQSNAGRSIXKQO-UHFFFAOYSA-N	456.571	2.294	0	40	JEAB	
CN(c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(C)(=O)=O	224934246	SKLATRPZBCRGGZ-UHFFFAOYSA-N	481.596	2.275	0	40	JEAB	
COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c1	224937387	YSFKRRVTHAGGHZ-QGZVFWFLSA-N	461.584	2.439	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225544985	MJKUXOHDGOOLDG-HNNXBMFYSA-N	477.970	2.426	0	40	JEAB	
COc1ccc(CN(C)[C@H]2[C@H](NC(=O)Cn3cccn3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1	257214676	CMZNOPRJQQOMGQ-SDZTWWDVSA-N	468.529	2.228	0	40	JEAB	
Cc1nc(O)nc(O)c1CC(=O)N1CCCN(C(=O)CC(C)C)c2ccccc2CNCC1	643557754	WFYPTEBLSKSTHI-UHFFFAOYSA-N	455.559	2.140	0	40	JEAB	
CN(C[C@@H](O)CO)C(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1	643583933	GBCNRXWLQJSOLH-JOCHJYFZSA-N	454.571	2.207	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)Cc1ccccc1)C2	1549168124	TYVMGWTUKLFELE-RUZDIDTESA-N	474.605	2.232	0	40	JEAB	
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@H](O)CC(=O)O	8830651	BPRHUIZQVSMCRT-ZUQFGZKASA-N	481.546	2.402	0	40	JEAB	in-vitro
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)NC3CC3)C2)cc1	9135284	VCBQEUSDIUYAFR-CVDCTZTESA-N	485.606	2.102	0	40	JEAB	
COc1ccc(-c2cc3ncn(CC(=O)N(C4CC4)[C@@H]4CCS(=O)(=O)C4)c(=O)c3s2)cc1	9154305	WJASOJUYZDDTCE-MRXNPFEDSA-N	473.576	2.312	0	40	JEAB	
O=c1[nH]c2ccccc2n1C1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1	9253561	NKILMSXGDDWVIX-UHFFFAOYSA-N	456.568	2.188	0	40	JEAB	
C[C@]1(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1(Cl)Cl	9492769	LDFZXNHUHNEWJN-MRXNPFEDSA-N	485.773	2.427	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1	9579293	SSXQHARQVAXRPG-UHFFFAOYSA-N	480.608	2.402	0	40	JEAB	
COc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(C)cc1	9665864	LUNCNIAAYOLPLX-UHFFFAOYSA-N	492.561	2.206	0	40	JEAB	
CCCN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9955461	ZKVKONNXFGITFI-UHFFFAOYSA-N	474.521	2.093	0	40	JEAB	
COC(=O)C1CCN(C(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)CC1	10542122	KQPXSIGKBSUAGL-OAQYLSRUSA-N	458.536	2.363	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1	12467331	MJVCYWQAMXWJCR-HXUWFJFHSA-N	497.577	2.292	0	40	JEAB	
COc1cc2oc(=O)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(C)c2cc1OC	12901112	VHQCHJJSAHSMJO-JKSUJKDBSA-N	450.491	2.469	0	40	JEAB	biogenic
CCOC(=O)c1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	13505902	LVNYHAYPRBQDBS-IBGZPJMESA-N	486.525	2.207	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508273	XPWYTJOYEXRELP-CVDCTZTESA-N	469.517	2.082	0	40	JEAB	
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	13778385	JCPPRFBASKRLTN-UHFFFAOYSA-N	455.492	2.108	0	40	JEAB	
CN(C)[C@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1cccc(F)c1	14072519	TYQRSECHORADKR-OAQYLSRUSA-N	475.590	2.314	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1	14190002	RMPIDDXQLCAHAZ-UHFFFAOYSA-N	457.556	2.300	0	40	JEAB	
CNC(=O)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1	15634561	ZHTMLCNGEUNOBB-IRXDYDNUSA-N	459.568	2.116	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19527919	ODEDQNGESUWCPV-KNQAVFIVSA-N	451.575	2.037	0	40	JEAB	
CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(F)c(Cl)c4)c(=O)c3s2)CC1	21886484	GPQOXOMDXMASSV-UHFFFAOYSA-N	450.927	2.426	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)N2CCOCC2)cc1OC	25443284	BOCRXFUPJNAJIJ-OAQYLSRUSA-N	489.594	2.047	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1	26771993	VVGAANIDABCMEP-UXHICEINSA-N	473.570	2.437	0	40	JEAB	biogenic
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21	32882530	FOVNTEROTBSKDJ-MSOLQXFVSA-N	468.622	2.122	0	40	JEAB	
CC(=O)N1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1	36360176	XMPUIJKXRQNSPI-SFHVURJKSA-N	452.305	2.168	0	40	JEAB	
COc1cc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(Cl)c3)c2=O)cc(OC)c1	40478053	QXDSCXIQMXTBQH-UHFFFAOYSA-N	454.874	2.346	0	40	JEAB	
COc1cccc(OC)c1OC[C@@H](O)CNC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1	48354998	MWWHBXVGLFDJGO-ICSRJNTNSA-N	494.610	2.261	0	40	JEAB	
COC(=O)c1ccc(/C=c2/sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1	95951225	KFZXKNXIHUOBTD-RQZCQDPDSA-N	453.476	2.178	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc(C)c1CC	102270948	MPXODHDIUQUPJH-HUUCEWRRSA-N	464.540	2.453	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c(=O)c2c1nc(CO)n2CCC	107487267	RXJONEVIPBDIBR-VSZNYVQBSA-N	459.591	2.003	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCCN2CCc3ccccc3C2)cc1N1C(=O)CCC1=O	223339772	ZMWUWNGSBHBOKK-UHFFFAOYSA-N	457.552	2.075	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccc(C)cc1	224786751	PLENMDNECJNUAI-UHFFFAOYSA-N	462.568	2.152	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC	225373133	QHUSBJHCRBETIQ-UHFFFAOYSA-N	489.594	2.427	0	40	JEAB	
Cc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(OC(F)(F)F)cc4)C3)C2=O)o1	225440711	UPHUSBUYIJQPST-APWZRJJASA-N	479.455	2.045	0	40	JEAB	biogenic,in-vitro
CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NCCNS(=O)(=O)c3ccc(C)cc3)ccc21	225865799	DCHFGTDXPVTRNS-UHFFFAOYSA-N	478.596	2.040	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1Cl	226047693	SWSSWKBOZWCKHB-UHFFFAOYSA-N	490.003	2.167	0	40	JEAB	
CCOc1ccc2nc(O)c(CN(CCCO)[C@H](C)c3nnnn3C[C@H]3CCCO3)cc2c1	253498839	ZEOCTAOAZJBHRP-OXQOHEQNSA-N	456.547	2.450	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)NC1CCCCC1	408675930	MBERSTBUDWMCOZ-UHFFFAOYSA-N	467.569	2.206	0	40	JEAB	
COc1cc(CN(C)C[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN1CCOCC1	585272319	KGHOUBMUXNEWTF-RUZDIDTESA-N	474.577	2.014	0	40	JEAB	
Cc1cccnc1NC(=O)CCC(=O)N1CCO[C@@]2(CC=CCc3ccccc3OCCNC2=O)C1	2037885012	PNSZCNJQBVLUHQ-MHZLTWQESA-N	492.576	2.404	0	40	JEAB	
CCOc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc(C)c(Cl)c1)CN=3)C(=O)N2	2222044	PPEDWPWIWZPLSE-HNENSFHCSA-N	454.939	2.476	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1	2386558	HMJUYXXHXILVCX-HXUWFJFHSA-N	462.359	2.113	0	40	JEAB	
C[C@]1(C(=O)NC(=S)NNS(=O)(=O)c2ccc(Br)cc2)CC1(Cl)Cl	3257092	JRAKTVMIRXXKQA-LLVKDONJSA-N	461.190	2.217	0	40	JEAB	
CC(C)CN(C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1	9550409	ZMYGYDYCKOETRT-ATIYNZHBSA-N	497.617	2.348	0	40	JEAB	
COc1ccc(C(=O)N(C)CC(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCC[C@H]1C	9670509	ZCACYMQMKRCRNT-MRXNPFEDSA-N	463.556	2.240	0	40	JEAB	
O=C(CSc1nnnn1Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9711975	HFXKQXHGNBDZPS-UHFFFAOYSA-N	464.598	2.298	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)CC1	9788945	OKPAMQVQYZFLKG-UHFFFAOYSA-N	496.611	2.115	0	40	JEAB	
C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1	9847476	FXXFZSWLBICXNU-HOCLYGCPSA-N	486.575	2.447	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2cc(OC)ccc2OC)cc1	10232130	JVLCMDZKWJFVFZ-FQEVSTJZSA-N	465.466	2.414	0	40	JEAB	
Cc1cc(=O)c(C(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)nn1-c1ccccc1	10752434	PQTHFWNWFVKUHV-UHFFFAOYSA-N	454.552	2.299	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc2)cc1	12541832	IBSKEQWRFGSZKV-UHFFFAOYSA-N	498.605	2.070	0	40	JEAB	
Cc1sc2ncnc(N3CCC(C(=O)NCc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C	12584489	CLMFWBQLHGQYBB-UHFFFAOYSA-N	459.597	2.488	0	40	JEAB	
Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N(C)CC(=O)Nc1ccccc1Cl	13062682	WHSOQZVELSARJG-UNOMPAQXSA-N	468.901	2.273	0	40	JEAB	
O=C(N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl)N[C@H](N1CCOCC1)C(Cl)(Cl)Cl	13305972	OASQPVJKTIMCPD-AOOOYVTPSA-N	493.046	2.343	0	40	JEAB	
CC(C)[C@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13503079	JGANWZJCCOXPBD-FXAWDEMLSA-N	471.595	2.051	0	40	JEAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@H]1CCCO1)[C@H](Cc1ccc(O)cc1)N[C@@]21C(=O)Nc2c(Cl)cccc21	13591716	SXLZIZRXZLWQEQ-XHOFLWIVSA-N	481.936	2.188	0	40	JEAB	
CC(C)C(=O)Nc1ccc(C(=O)COC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1	14197518	LWHGLBUYUATTJV-UHFFFAOYSA-N	452.554	2.474	0	40	JEAB	
COc1cc([C@H]2Oc3ccc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3O[C@H]2CO)ccc1O	14984518	FDQAOULAVFHKBX-KTJVCJKDSA-N	482.441	2.363	0	40	JEAB	
Cc1ccc(N2C[C@@H](C(=O)NCCS(=O)(=O)N3CCc4ccccc4C3)CC2=O)cc1C	17052698	SOZKYYMVWICRIF-NRFANRHFSA-N	455.580	2.161	0	40	JEAB	
COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1C	19821014	PPCHMKCHKYFAOI-UNMCSNQZSA-N	462.593	2.257	0	40	JEAB	
COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCN3CCOCC3)CC(=O)N21	20610254	OQXLDLKOYDBYRU-BKMJKUGQSA-N	474.561	2.194	0	40	JEAB	biogenic
O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NCCN1C(=O)CSC1=O	22804142	ICYDNWPYEBJIMI-UHFFFAOYSA-N	488.560	2.483	0	40	JEAB	
Cc1cc(C)c(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c(=O)[nH]1	23718216	CPCILMSNKZHSGH-LJQANCHMSA-N	481.578	2.344	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cc(-c2ccccc2)[nH]n1	23909266	CSARDUQSEJXUBE-UHFFFAOYSA-N	469.567	2.330	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N[C@@H]1CCCC[C@@H]1C	33527966	SUHSEVVHBSFSMO-ITRMWBFSSA-N	494.560	2.379	0	40	JEAB	
COc1ccc(CNC(=O)CN(Cc2c(C)nn(C)c2OC)Cc2c(C)nn(C)c2OC)cc1	58405197	PARYJIQWNHZXDU-UHFFFAOYSA-N	470.574	2.115	0	40	JEAB	
COc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c(OC)c1	71328392	KGGSPLAFLNNGDQ-UHFFFAOYSA-N	479.449	2.448	0	40	JEAB	
CCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21	84466299	GMBDDXWDLFNZRP-VZCXRCSSSA-N	467.594	2.052	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]4[C@H]3C2=O)cc1OC	101363828	ZTKUTOGHUQFHBD-MDZRGWNJSA-N	468.487	2.190	0	40	JEAB	
O=C(Cc1ccc(Cl)cc1F)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224494509	FFHUMNBJXSIQMS-UHFFFAOYSA-N	456.923	2.238	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1	225920042	WZQGXADHZZQXGS-FQEVSTJZSA-N	493.651	2.107	0	40	JEAB	
O=C(COc1ccc(Cl)cc1)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1	643564850	JMLWAHXPCLVWFO-UHFFFAOYSA-N	475.977	2.436	0	40	JEAB	
CC(C)N1CCOCCOc2ccc(C(=O)N(C)C[C@H](O)CO)cc2Cc2cccc(c2)C1	2037949508	OWBBVZPMQXHPTG-DEOSSOPVSA-N	456.583	2.322	0	40	JEAB	
COc1cc([C@H]2NC(=S)N3[C@@H](c4cc(OC)c(O)c(OC)c4)NC(=S)N23)cc(OC)c1O	1834974	SAHQYWAGSWTRAJ-ROUUACIJSA-N	478.552	2.125	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)C1CCCCC1	2601366	DPJWTOOVEYPIIY-IBGZPJMESA-N	454.380	2.071	0	40	JEAB	
CCC[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1	4388512	DYAWPMXASXKKGN-RXVVDRJESA-N	477.583	2.051	0	40	JEAB	
O=C(C1CC1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1	8718314	WIGQNRCGSIPYIG-UHFFFAOYSA-N	459.612	2.047	0	40	JEAB	
CCN(C(=O)COC(=O)c1cc(Br)c(Br)s1)[C@H]1CCS(=O)(=O)C1	9511216	FTHUIVZNWHTFKM-QMMMGPOBSA-N	489.207	2.466	0	40	JEAB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1	9670422	COSCAYJJXQWVGV-UHFFFAOYSA-N	460.552	2.382	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCCc2ccccc2)c1	9807214	LQQUNIQUGXBMTB-OAQYLSRUSA-N	457.596	2.322	0	40	JEAB	
COc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)ccc1OCC(N)=O	10897572	GFNRSJODHIDXLN-UHFFFAOYSA-N	455.236	2.256	0	40	JEAB	
Cc1csc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)n1	11758320	GXNPBCNHNLKHHA-UHFFFAOYSA-N	460.566	2.251	0	40	JEAB	
O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccc(F)cc2N1	12987472	WKNQYYQHLFQLRQ-QGZVFWFLSA-N	451.907	2.438	0	40	JEAB	
Cc1ccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C2=O)cc1	13097725	KIEJLFMDJFBTRD-QFIPXVFZSA-N	476.986	2.379	0	40	JEAB	
CCC[C@H](C(=O)NC(C)(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13151002	YUKGAESRRRJZMP-IEBWSBKVSA-N	471.595	2.195	0	40	JEAB	
COc1ccccc1CNC(=O)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	13629206	UYIDMLRPLWSMAH-GOSISDBHSA-N	477.558	2.058	0	40	JEAB	
NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12	16011848	PUDUORUICYAHQW-ACWWSVHNSA-N	492.841	2.159	0	40	JEAB	
CCc1ccccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	16014030	KHIDQIMWNOZQQJ-IAGOWNOFSA-N	459.568	2.415	0	40	JEAB	
COc1ccc(Br)cc1S(=O)(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21	16737085	TZAOMKKSKBSFQZ-UHFFFAOYSA-N	475.386	2.459	0	40	JEAB	
COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1	19824750	RNJVSRGPZCHWQM-NRFANRHFSA-N	474.627	2.115	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCN(C)CC3)n2-c2ccccc2)cc1	19852346	ALDKVUTWQNBEMU-UHFFFAOYSA-N	480.594	2.072	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	20031982	DVSLVTWCMVURGH-HXUWFJFHSA-N	491.635	2.188	0	40	JEAB	
CCn1cc(C(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3c(cc21)OCO3	20621976	XVAMRQDZDIOEGQ-UHFFFAOYSA-N	490.560	2.214	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1	22921828	IOLAEJGSYHINNR-QHCPKHFHSA-N	498.649	2.025	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)cc1	27354891	IKZUNUOEITVWRR-INIZCTEOSA-N	481.582	2.468	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4C[C@H](C)C[C@@H](C)C4)[nH]c(=O)c32)c(OC)c1	40388748	VWAZLBAQOMNSPK-NFAWXSAZSA-N	455.515	2.334	0	40	JEAB	
O=C(c1ccncc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1	97124000	IZDOOODZIOKNIU-LJQANCHMSA-N	452.902	2.196	0	40	JEAB	
COC(=O)C[C@H](O)C[C@H](O)/C=C\c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C	223054607	SUTPUCLJAVPJRS-QAZIKRLUSA-N	495.573	2.490	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1N1CCCC1=O	223864361	IYXANUQEHLKCHA-CQSZACIVSA-N	452.554	2.265	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224661395	LCQXUKLKTCIGDI-GOSISDBHSA-N	478.590	2.380	0	40	JEAB	
CCn1c(=O)sc2cc(S(=O)(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)ccc21	225695451	BWZZLNXBJSNDAG-UHFFFAOYSA-N	467.594	2.085	0	40	JEAB	
COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cn1ncc2ccc(OC)c(OC)c2c1=O	524729668	DDHKWRJFBQTCNA-VQTJNVASSA-N	472.586	2.153	0	40	JEAB	biogenic
CCCN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](C=CCOc3ccccc3C1)C2	958317846	SGUPPTOZKPJDLL-GOTSBHOMSA-N	468.642	2.476	0	40	JEAB	
COc1ccccc1C(=O)N1CCN2CC(=O)Nc3cc(-c4cnn(C)c4)ccc3OC[C@@H]2C1	1772594538	JQPHASUJFWOVLL-IBGZPJMESA-N	461.522	2.253	0	40	JEAB	
Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(C)c1S(=O)(=O)N1CCCCC1	8985662	OINCIRLUVMBFPS-OAHLLOKOSA-N	459.572	2.438	0	40	JEAB	
Cc1ccc2nc(CNc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)cc(=O)n2c1	9221232	UBHSACUIPJFQTD-UHFFFAOYSA-N	483.594	2.236	0	40	JEAB	
CNC(=O)c1cc2cc(I)cc(I)c2oc1=O	9234586	KBXCGYVLJFDAQB-UHFFFAOYSA-N	454.989	2.362	0	40	JEAB	
C[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)Nc1ccc2c(c1)OCCO2	9546865	JOBKXNFFQSZGIO-INIZCTEOSA-N	477.521	2.434	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C1=O	9576338	SKFNFSTYSAGMQT-OAQYLSRUSA-N	476.942	2.237	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1CN1CCCC1	9822808	GIJIGGWOIJZLOR-UHFFFAOYSA-N	473.595	2.242	0	40	JEAB	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)OCCO2	9884373	AFEDCSWUDHFRIU-OAHLLOKOSA-N	470.503	2.460	0	40	JEAB	
COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)c(OC)c1	12480800	ASPBRGMLDBHYAQ-UHFFFAOYSA-N	468.514	2.351	0	40	JEAB	
C[C@H]1CN(C(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)C[C@@H](C)O1	12533471	JHXSQSPIRBSDDD-HDICACEKSA-N	465.554	2.159	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	12562496	ZGCTZASECUZLJX-UHFFFAOYSA-N	493.607	2.053	0	40	JEAB	
CN1C(=O)N(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C(=O)C12CCCCC2	13062184	NBYVGNBBOIWLOX-UHFFFAOYSA-N	454.980	2.201	0	40	JEAB	
CC(C)[C@H](OC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)C(=O)NC(N)=O	13097460	QIVKHSUIQYEZKE-KRWDZBQOSA-N	485.921	2.334	0	40	JEAB	
C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2	14184830	GBKWILZQFNWKKM-DLBZAZTESA-N	488.562	2.426	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)cc1	15590110	ZZVZFQJRWYEBKX-UHFFFAOYSA-N	471.510	2.463	0	40	JEAB	
COc1cccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1	15779830	XHYNCTRALYGSGX-UHFFFAOYSA-N	469.563	2.067	0	40	JEAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1Cl	19820855	IKNKAAGQONWRNM-HSZRJFAPSA-N	498.027	2.122	0	40	JEAB	
C[C@@H](C(=O)N1CCc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	36329734	SJYPWFBTKCGAQR-SFHVURJKSA-N	471.579	2.132	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c[nH]c2c1	100792491	HCNSAQHEJBVFLS-ISQRANHSSA-N	478.505	2.378	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(=O)c2c1nc(CO)n2CCC	102402654	RXJONEVIPBDIBR-TVFCKZIOSA-N	459.591	2.003	0	40	JEAB	
Cc1ccc(SCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224430632	MUDOEPJAEBZOQU-UHFFFAOYSA-N	450.582	2.303	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1	225271571	DWNCWSCXNQBBDK-UHFFFAOYSA-N	491.016	2.496	0	40	JEAB	
CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225439728	ULOFMPBTAWCEOG-HXUWFJFHSA-N	471.579	2.207	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CCN3CCCC3=O)CC[C@@H]2Oc2ccc(Cl)cc2)CC1	257325102	WRMLBEMMJUMLGW-UGKGYDQZSA-N	491.032	2.113	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)cc1	260749147	SYROWNSSNISDPD-KRWDZBQOSA-N	495.623	2.293	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc(Br)cc1	408713147	LVXLXFPUHJQEDE-UHFFFAOYSA-N	466.357	2.489	0	40	JEAB	
COc1cc([C@@H](CC(=O)NCC(C)(C)N2CCOCC2)c2oc(C)cc(=O)c2O)ccc1O	524731623	FGHSUCIWAGOBFB-QGZVFWFLSA-N	460.527	2.117	0	40	JEAB	biogenic
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)CCc2ccccc2)CCCCOC[C@@H](O)[C@H]1O	643551346	FOIUNSCLTPTFQS-AMBDWCSGSA-N	492.657	2.258	0	40	JEAB	
COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCCN3CCOCC3)ccc21	643583490	DLZPGIVVDBTWMM-UHFFFAOYSA-N	460.619	2.172	0	40	JEAB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1	3284299	RNJSAJZAHIQAOL-UHFFFAOYSA-N	464.565	2.380	0	40	JEAB	
CCc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)C(=O)c1snc(C(N)=O)c1N	6860565	URKSMJJDARIRLK-UHFFFAOYSA-N	467.551	2.358	0	40	JEAB	
Cn1cnc2c1c(=O)n(CC(=O)N1N=C(c3ccc(Cl)cc3)C[C@@H]1c1ccco1)c(=O)n2C	8745942	VMIXRUGGSBAIRI-MRXNPFEDSA-N	466.885	2.058	0	40	JEAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C2=O	8938472	LNECQIZBOTWIBU-BUXKBTBVSA-N	456.952	2.030	0	40	JEAB	
COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc(OC)c1OC	9284453	PDSKPPPXVYIOQJ-UHFFFAOYSA-N	450.513	2.294	0	40	JEAB	
Cn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1CCc1ccccc1	9292962	IBPPQYMIXYFTDA-UHFFFAOYSA-N	473.533	2.093	0	40	JEAB	
Cc1cc2oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)c(C)c2c2occ(C(C)(C)C)c12	9305270	CTHHEFNWRQAARW-CVEARBPZSA-N	461.536	2.270	0	40	JEAB	
Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]c(=O)c1NC(=O)c1ccccc1F	9518081	WGSXIEBWSZKSOP-UHFFFAOYSA-N	482.541	2.184	0	40	JEAB	
CCn1c(SCC(=O)c2cc(C)n(-c3nnc[nH]3)c2C)nc2cc(S(N)(=O)=O)ccc21	9672168	XVVKOBJZOJRAEJ-UHFFFAOYSA-N	459.557	2.204	0	40	JEAB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1	9986179	NSSIPSKMVJYKIR-OUKQBFOZSA-N	471.535	2.192	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1	11411859	GRGVKELMGFTCLT-INIZCTEOSA-N	498.573	2.347	0	40	JEAB	
COc1ccccc1N1CCN([C@@H]2[C@@H](O)[C@H](NCc3cnc4ccccc4c3)[C@H]3CO[C@@H]2O3)CC1	12483868	PRERHZNYWYYMMU-KUDLYRENSA-N	476.577	2.008	0	40	JEAB	biogenic,in-vitro
Cc1cc(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)ccc1Br	12933234	LYSSUCBITHJRBY-UHFFFAOYSA-N	454.346	2.342	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3cccc(S(N)(=O)=O)c3)cc2)C1	13072035	USNUUHFPNHWHHV-HUUCEWRRSA-N	451.570	2.253	0	40	JEAB	
CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1	13133934	KYEMYNDTDDVDOI-UHFFFAOYSA-N	483.502	2.303	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)CC1	13899427	RCLSPIFCHFDJJW-UHFFFAOYSA-N	475.567	2.500	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)Nc1cccc(S(C)(=O)=O)c1	15400514	LYSPBDHPCQZBRK-UHFFFAOYSA-N	465.597	2.122	0	40	JEAB	
C[C@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc5c(c4)OCO5)[C@H]4C=C[C@@]3(O4)[C@@H]12	15894165	LSRIMIMKYMVJJN-CHZUOPGMSA-N	462.458	2.448	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	19868615	RELWFUGDVFQDGE-UHFFFAOYSA-N	477.558	2.382	0	40	JEAB	
C[C@@H](O)CN(C[C@@H](C)O)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3	20436523	XJUFDHSSXCNQDN-HUUCEWRRSA-N	487.626	2.495	0	40	JEAB	
NC(=O)c1cc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)ccc1O	23982563	HJXBOPPZVVGQBB-UHFFFAOYSA-N	477.546	2.205	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1CN1CCOCC1	24378979	ORXDKWISRCETNU-INIZCTEOSA-N	451.976	2.155	0	40	JEAB	
Cn1c(=O)oc2cc(S(=O)(=O)NC[C@@H](c3ccccc3Cl)N3CCOCC3)ccc21	24681303	MPYZCEDQBNRXOS-SFHVURJKSA-N	451.932	2.137	0	40	JEAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1)c1ccc2ccccc2c1	24688433	JMHMMDMFBFETIT-UHFFFAOYSA-N	472.611	2.225	0	40	JEAB	
COc1ccc([C@@H](NC(=O)CN2CCN(CC(=O)NCC(C)C)CC2)c2ccccc2)cc1	27553461	CAQNUARVUOYFDP-SANMLTNESA-N	452.599	2.291	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1cnn(-c2ccccc2)c1	32781444	HKSZSELPYNSENV-QGZVFWFLSA-N	470.551	2.359	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)c1C	37868133	ZKRLCSZEACLWSD-UHFFFAOYSA-N	477.521	2.432	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3c(O)c(CN4CCCCCC4)coc3=O)CC2)cc1	79495678	BKZPESLRKWAJPA-UHFFFAOYSA-N	491.610	2.237	0	40	JEAB	
O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1c1ccccc1O)[C@H]1[C@H]2C(=O)N(c4ccccc4O)C(=O)[C@@H]2[C@H]31	101171276	LCAQLWJRGUQMJA-CSSGJOKOSA-N	456.454	2.071	0	40	JEAB	
COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NCCN2CCOCC2)cc1	222995198	DOOGHHSUQGAFBN-NRFANRHFSA-N	453.583	2.494	0	40	JEAB	
C[C@@H](Sc1ccccc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224431690	KBVYBMADFGUFIW-QGZVFWFLSA-N	450.582	2.383	0	40	JEAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3)c2)n1	226087712	WZESLTHMAHMVKH-UHFFFAOYSA-N	456.524	2.450	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3ccccc3)C(=O)[C@H]24)no1	245227163	DKBNWCIOIARKGE-COYHTZKBSA-N	450.495	2.191	0	40	JEAB	
CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cccc(OCCN4CCCC4=O)c3)CCN2C)c1	257282434	OTTPFNMMHMHPAA-QHCPKHFHSA-N	464.566	2.176	0	40	JEAB	
COc1cc([C@H](CC(=O)NCC(=O)Nc2ccccn2)c2oc(C)cc(=O)c2O)ccc1O	524731874	NJWFYNLAXZVVNE-HNNXBMFYSA-N	453.451	2.040	0	40	JEAB	biogenic
Cc1cc(OC[C@@H](N)CC(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)cc1Cl	2037879710	MCFRAFNOCSRTRG-SNRMKQJTSA-N	486.009	2.107	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1	2617716	WHMNVTRVQVMKIX-QFIPXVFZSA-N	475.567	2.236	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1	3398291	GPMUZLWKZZTITM-UHFFFAOYSA-N	480.926	2.359	0	40	JEAB	
Cc1occc1-c1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1C	3407059	HKJHKVJYHQJJOR-UHFFFAOYSA-N	489.602	2.253	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(=O)n(C)c1=O	3450628	HQVOHGOZYZZQHY-UHFFFAOYSA-N	460.519	2.160	0	40	JEAB	
COc1ccc(Br)c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	3557084	XSAITESDLXHSSK-UHFFFAOYSA-N	497.367	2.376	0	40	JEAB	
CC(=O)N[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)C(C)C	8756248	DCEZYJYEXIXZIT-MRXNPFEDSA-N	480.812	2.096	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)c1	9130178	KOVWAUFHBNEOIL-UHFFFAOYSA-N	489.531	2.158	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9182676	ZAVDYAZLZVLYDL-GOEBONIOSA-N	493.969	2.410	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccc(F)cc2F)c1	9807257	RNVKDOSAQQVXPN-MRXNPFEDSA-N	451.495	2.490	0	40	JEAB	
Cn1ncc2c(SCC(=O)NCCN3C(=O)S/C(=C\c4ccccc4F)C3=O)ncnc21	11680025	HDSDNDBWVKMBII-NVNXTCNLSA-N	472.527	2.447	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1	12412462	WSXRGPFVROZOCV-DMVFFGLYSA-N	456.955	2.494	0	40	JEAB	
Cc1cccc(NC(=O)CNC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)c1C	13063122	SPPDGROQUHYBOX-UHFFFAOYSA-N	475.567	2.244	0	40	JEAB	
COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	13095328	FUSNOCBSEAWMDA-GOSISDBHSA-N	491.610	2.492	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C[C@H](O)CO[C@@H]2CCCc3ccccc32)CC1	13129957	MVRRDMCZKSQSGT-NZQKXSOJSA-N	488.606	2.219	0	40	JEAB	
COc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1	13569970	NHSFRWWBMLGXGX-HSZRJFAPSA-N	473.577	2.423	0	40	JEAB	biogenic
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1	13592477	TXSLSKUJBGJRBK-UHFFFAOYSA-N	460.581	2.460	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccc(SCc2nc(C)no2)cc1)[C@@H]1CCS(=O)(=O)C1	14253151	VONYFGMNTVMJMB-CZUORRHYSA-N	467.569	2.251	0	40	JEAB	
Cc1ccc2c(c1)C(=O)N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc1)C2=O	22572467	VEUXXMJTVHTHKS-BBWFWOEESA-N	485.562	2.416	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3cccc(I)c3)CC2)C1	22932847	WNWNLPCXJFVYDI-IRXDYDNUSA-N	498.409	2.352	0	40	JEAB	
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cn1cc(S(=O)(=O)N(C)C)ccc1=O	23597811	OVUNOHDYTOXQLH-UHFFFAOYSA-N	479.536	2.236	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(CN2C(=O)C(=O)N(Cc3cccs3)C2=O)CC1	23846942	RHPVNKJWDSJXOY-UHFFFAOYSA-N	470.507	2.076	0	40	JEAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CC	32999511	QCEDORUVNLBCJC-QFIPXVFZSA-N	486.594	2.209	0	40	JEAB	
COCCNC(=O)CN1CCN(C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)CC1	35392600	KQPJTVBGJDBXAU-UHFFFAOYSA-N	473.574	2.114	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1cc(Cl)ccc1-n1cncn1	35413555	NBIZTMJDSATFLG-MDWZMJQESA-N	486.985	2.478	0	40	JEAB	
CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(C(=O)OC(C)(C)C)CC3)=C2C(=O)OC)cc1	57415435	PBJZGSPDLLWRMG-FQEVSTJZSA-N	474.558	2.419	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)C1	57485984	XIRPOWSCJIBPRS-MRXNPFEDSA-N	473.526	2.214	0	40	JEAB	
CCCCN(C)C(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21	72332020	KTULDXNYXRNLSD-UHFFFAOYSA-N	454.527	2.227	0	40	JEAB	
Cc1ccc(NC(=O)[C@H](C)OC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)cc1S(=O)(=O)N1CCOCC1	102910582	FFPKYNIQGBUTKD-BZSNNMDCSA-N	492.594	2.282	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223400468	CMAQVLRIXZQRQL-OAQYLSRUSA-N	482.002	2.064	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223609627	TUZWFWKGCPPWFN-SFHVURJKSA-N	491.610	2.332	0	40	JEAB	
COc1cccc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1	223640696	JUQURBGFPUDNSL-UHFFFAOYSA-N	457.346	2.419	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224771153	CPVNPCAJNKUCFB-SFHVURJKSA-N	471.579	2.473	0	40	JEAB	
COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC(C)C)c1	225662101	XZZIKLRCYNOKLJ-UIFIKXQLSA-N	455.555	2.278	0	40	JEAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Br)cc1	408656342	NJAIKAXLCZSUAR-CQSZACIVSA-N	460.284	2.124	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N[C@@H]1c1ccc2c(c1)OCO2	408733000	UYVCFWBVNCWHGM-HSELDNCXSA-N	494.525	2.350	0	40	JEAB	
CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O	409213812	VHUCRMGSRNDPPK-WOJGMQOQSA-N	462.524	2.160	0	40	JEAB	
CN1CCN(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C[C@@H](Cc2cccc3cccnc23)C1	585183488	BZQULZIGRRPNGS-IBGZPJMESA-N	472.593	2.470	0	40	JEAB	
O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCCN2CCOCC2)OCCCCCN1	643573815	YHESDTLRMKCLBV-UHFFFAOYSA-N	494.636	2.430	0	40	JEAB	
Cc1cc(OC[C@H](N)CC(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)cc1Cl	2037879709	MCFRAFNOCSRTRG-MNEFBYGVSA-N	486.009	2.107	0	40	JEAB	
CC(=O)N1CCC(N[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@@H](O)[C@H]2c2cnc(C3CC3)[nH]2)CC1	2332241940	OMZHUBCXCNSGTE-XWVZOOPGSA-N	465.598	2.037	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2cnccn2)cc1	2349587	KAWJCGJSMKNJEY-UHFFFAOYSA-N	481.563	2.411	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c(=O)n(C)c1=O	2662054	APZNBDAPMHYQOI-UHFFFAOYSA-N	468.564	2.010	0	40	JEAB	
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3446797	CDBXSPRRZVAUHL-UHFFFAOYSA-N	489.531	2.461	0	40	JEAB	
CCCCn1c(CN2CCN(c3ccccn3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	8778735	PTSSRUSJYDKCNJ-UHFFFAOYSA-N	473.581	2.452	0	40	JEAB	
CC(=O)Nc1ccc2c(COC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)cc(=O)oc2c1	9384656	ADHGFQNAWNRAIL-UHFFFAOYSA-N	483.502	2.314	0	40	JEAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)N1CCc2ccccc21	9492693	TXTPODVVHSLLAF-UHFFFAOYSA-N	470.595	2.309	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@H](C)NC(N)=O)ccc1N1CCCC1	9662894	QJPQVJOMCSZBIP-AWEZNQCLSA-N	461.544	2.092	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)cc1	9786999	NGWAECTXKRWJHJ-AWEZNQCLSA-N	472.523	2.034	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCCCn2cnc3ccccc32)cc1	9950331	JLZKPWAZOCUHCJ-UHFFFAOYSA-N	450.528	2.111	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N1CCCCCC1	12512276	VROFIFAPIXSMOV-KRWDZBQOSA-N	451.589	2.485	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccccc1Br	12785789	PKKQTJWNMYEAAE-ZDUSSCGKSA-N	497.415	2.165	0	40	JEAB	
C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H](O)c1ccccc1	13680728	ABKDNNBJNALDJS-UETMWJFSSA-N	487.622	2.126	0	40	JEAB	
COc1ccccc1C(=O)NCCc1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C	13858114	UJQOFIXISKBVEL-UHFFFAOYSA-N	450.524	2.325	0	40	JEAB	
O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCc1c[nH]c2ccc(F)cc12	20720647	NDCSFARYHAXGRB-SFHVURJKSA-N	452.442	2.205	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)CC1	22636502	WHMSKCFFYDIBPM-UHFFFAOYSA-N	469.485	2.488	0	40	JEAB	
CCOc1ccc(NC(=S)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1	22738819	NMHBPUYYBWZRFB-QFIPXVFZSA-N	481.622	2.321	0	40	JEAB	
COc1ccc(CCn2c(C)cc(C(=O)CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2C)cc1	22920100	CNTXWHGIIFANDA-JOCHJYFZSA-N	473.639	2.344	0	40	JEAB	
O=C(COC(=O)CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(I)cc1	23674399	MSUUNJOGHMBQGE-UHFFFAOYSA-N	485.278	2.028	0	40	JEAB	
O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CCOCCO)CC1	32094716	WGWGOQPNBARKQT-DEOSSOPVSA-N	453.539	2.499	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CSc3nnc(C4CCCCC4)n3N)CC2)cc1	32740862	KVNHMISNGZYHEY-UHFFFAOYSA-N	471.631	2.223	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)nnc1-c1ccco1	36386217	SFTDWXFVYHILQV-UHFFFAOYSA-N	460.604	2.197	0	40	JEAB	
COc1ccc(CCNC(=O)CCn2nc(-c3ccc4c(c3)OCO4)ccc2=O)cc1OC	41253878	LOGDAQYNDSSHPM-UHFFFAOYSA-N	451.479	2.405	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223519695	AFRCZSMNFWYKBD-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)c1	408603518	KNRDYKYDKMJETN-OAHLLOKOSA-N	450.513	2.131	0	40	JEAB	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1	408617276	FUIUOUGMXXMXCY-UHFFFAOYSA-N	451.976	2.374	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(F)cc4F)[C@H]3SC2)s1	2803257	GLHUPJWYZGHKFR-BLLLJJGKSA-N	484.531	2.269	0	40	JEAB	
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	8694095	QGFDXLXZYFNRKF-UHFFFAOYSA-N	487.559	2.008	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1	8883391	FKFGDOZYHQILDM-NRFANRHFSA-N	499.589	2.286	0	40	JEAB	
O=C(c1ccc(N2CCCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	8988606	VPMWLPAFVHEVFK-UHFFFAOYSA-N	485.562	2.121	0	40	JEAB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C\c3ccc4c(c3)OCO4)C1=O)CS2	9595406	RFPSBHYZZFDAJO-GXHZARSNSA-N	475.548	2.022	0	40	JEAB	
O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1	9846654	UHAZBAMOBMQEHL-JKSUJKDBSA-N	468.626	2.441	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3ccc(NC[C@@H]4CCCO4)nn3)CC2)cc(OC)c1OC	10213390	KYQZYYNYEPMYDO-KRWDZBQOSA-N	457.531	2.056	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)Cn2nnc3ccccc3c2=O)c1	12522363	CEBGHXHZLNHGJZ-UHFFFAOYSA-N	498.609	2.451	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc(F)cc2)cc1	13502911	VGLPYKNMOGEESS-UHFFFAOYSA-N	473.526	2.351	0	40	JEAB	
CCCCn1c(N)c(N(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c(=O)[nH]c1=O	14120184	CSJHOOOWMRQBHX-UHFFFAOYSA-N	466.542	2.022	0	40	JEAB	
Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	15956670	HUNPJPIHFBDLNE-NRGSMNHXSA-N	480.952	2.143	0	40	JEAB	biogenic
COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Br)cc1F)C(=O)OC	36569530	WZNRUXDZHKTIQN-PBHICJAKSA-N	483.294	2.073	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1C	89984766	UHLBCCJJRMYUBT-UHFFFAOYSA-N	469.510	2.276	0	40	JEAB	
O=C1C[C@H](Sc2ncccn2)C(=O)N1c1ccc(N2C(=O)C[C@@H](Sc3ncccn3)C2=O)cc1	100082446	YWNSIJZCPHBLAT-IYBDPMFKSA-N	492.542	2.115	0	40	JEAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224095363	MRAFZFCQCBOLHB-FQEVSTJZSA-N	474.627	2.489	0	40	JEAB	
COc1ccc(CSCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224432716	KHWFRNSZIOGAKD-UHFFFAOYSA-N	480.608	2.145	0	40	JEAB	
CN(c1ccc(Cl)c(C(=O)NCc2cccc(CN3CCOCC3)c2)c1)S(C)(=O)=O	224750329	NRTRWHMBCIVQOD-UHFFFAOYSA-N	451.976	2.498	0	40	JEAB	
C=C(C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O	257371711	XTSYLJLNVWBIFH-YKYBDWRTSA-N	492.653	2.020	0	40	JEAB	biogenic,in-vitro
COc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260717308	FVHSFHJPOISVLW-GOSISDBHSA-N	461.584	2.403	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)c1	409326258	JBSRCYITUJFIPT-UHFFFAOYSA-N	454.888	2.318	0	40	JEAB	
CN1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](C=CCOc3ccccc3C1)C2	958317779	MQVIVASVYZSQET-VXKWHMMOSA-N	454.615	2.134	0	40	JEAB	
CCC(CC)CN1C[C@@H]2C[C@H](NC(=O)NC(C)C)CN2C(=O)[C@@H]1CNC(=O)c1ccccc1	2332242261	WWMDCRJNMUVPQA-FKBYEOEOSA-N	457.619	2.214	0	40	JEAB	
CC(=O)c1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Br)cc54)c(=O)n3C2)cc1	2235929	SBTZSKZWUJMVAG-ZCXUNETKSA-N	483.347	2.081	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1S(=O)(=O)N1CCOCC1	8686667	LHHQKAHKTDXEMP-UHFFFAOYSA-N	474.944	2.168	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1C[C@@H](C)C[C@@H](C)C1	8923563	UOMZXMPQPUGJBC-ZJFSCFCYSA-N	457.980	2.265	0	40	JEAB	
C[C@H](OC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9182681	ZAVDYAZLZVLYDL-HOCLYGCPSA-N	493.969	2.410	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1C	9493802	MVWSODXDJUPZCA-UHFFFAOYSA-N	453.586	2.169	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)Cn1c(C)csc1=O	9635495	DUPFKJQMGHINLW-UHFFFAOYSA-N	479.555	2.034	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@H]1CCCc2ccccc21	9670521	ZCBIJCGDQGIRNX-YYVWFHOOSA-N	484.574	2.458	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nnnn1C1CC1	9730213	LVVALKJNEWCIAM-UHFFFAOYSA-N	466.589	2.312	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)[C@@H](C)Oc5ccccc5)CC4)ncnc32)cc1	9850247	SGHMTSKUOVATHC-QGZVFWFLSA-N	459.510	2.335	0	40	JEAB	
COc1ccc(CCNC(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2Cl)cc1OC	12003472	JVEDILWJFSCSBU-UHFFFAOYSA-N	452.916	2.396	0	40	JEAB	
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)C2CCN(C(N)=O)CC2)CC1	12780348	OMGXQYIFHNUUCZ-UHFFFAOYSA-N	464.632	2.225	0	40	JEAB	
CC(=O)N(c1nc(/C=C/C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cs1)c1ccccc1F	12819855	SFDDURQEIIIOPH-DKFQHHCZSA-N	492.598	2.311	0	40	JEAB	
CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O	12889537	YNLIGDIBUQNPDZ-MSOLQXFVSA-N	470.551	2.089	0	40	JEAB	biogenic
CCc1cc2c(=O)n(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)cnc2s1	12983571	POLUFHAUPRUNIL-LBPRGKRZSA-N	452.583	2.253	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1)OCC(=O)N1CCNC1=O	13038792	ZSEBTPQZTOTHPL-UHFFFAOYSA-N	473.461	2.400	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)cc1OC	13085449	WOUHCPQHGVJWRK-NRFANRHFSA-N	459.587	2.439	0	40	JEAB	
COc1ccc(CNC(=O)COC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1	13133780	JJVACVYWSZFGHW-LJQANCHMSA-N	456.520	2.273	0	40	JEAB	
CCC[C@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503309	MUCAFURMLKJJSZ-TZIWHRDSSA-N	465.616	2.200	0	40	JEAB	
O=S(=O)(NCCNS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1	13983808	SKXYNUDXEQFPEI-UHFFFAOYSA-N	498.218	2.468	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc2c(c1)OCO2	14398226	JCPZQXNDCYWTIU-QGZVFWFLSA-N	489.550	2.119	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1	16038590	KCQZKVWIZXQNGT-KJJMTIBFSA-N	459.458	2.217	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1C	16692257	FYPSYMPPFNNMGL-UHFFFAOYSA-N	478.523	2.226	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C)CC3)cc2c1	19519923	OIVRLZKQVOKUKJ-QHCPKHFHSA-N	459.554	2.298	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)cc2c1	20080545	QTKFQIRKLDGCSX-QHCPKHFHSA-N	477.544	2.438	0	40	JEAB	
CC(C)Cn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(SCC(=O)NC(C)C)nnc12	23126246	ANBSVSQNPSZAMU-UHFFFAOYSA-N	458.588	2.455	0	40	JEAB	
C[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1	25402721	VJDUOVSEHYWWPI-UXHICEINSA-N	487.622	2.463	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(Br)cn2)cc1S(=O)(=O)N1CCOCC1	32714787	APZHTZRBQLXHKE-UHFFFAOYSA-N	456.318	2.126	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)NCc1ccc(OC)cc1	35374051	KAEXHGIBKCRTSD-UHFFFAOYSA-N	461.522	2.061	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1	57414677	RSFRLBGWBKBDQG-IBGZPJMESA-N	460.531	2.029	0	40	JEAB	
CCCCN(C(=O)CNC1(c2noc(C)n2)CCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	62587478	FZNNIYJPMIWSSP-UHFFFAOYSA-N	489.621	2.439	0	40	JEAB	
C[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nncn2-c2ccccc2)C1	96306442	WOVLVROVEYWZRE-INIZCTEOSA-N	480.598	2.423	0	40	JEAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1	222722578	ALAAZFCDHOQGBX-FQEVSTJZSA-N	462.524	2.111	0	40	JEAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1	223616880	ZUMWNGFERYFIPL-LJQANCHMSA-N	469.585	2.274	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223821908	IYRKTYSLJVTBMS-HNNXBMFYSA-N	477.970	2.428	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)NC(C)C	223860240	HJXGZYYLMRLKCW-AWEZNQCLSA-N	454.570	2.276	0	40	JEAB	
CCOc1cc(CNC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1OC	224884365	SGMBLPFDWSLQSW-UHFFFAOYSA-N	452.529	2.048	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	225404842	PQZGWTXWUIDCCR-OAHLLOKOSA-N	477.970	2.428	0	40	JEAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225731236	PAAIEMIDKMCKSW-HXUWFJFHSA-N	471.579	2.472	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408661003	NXWYTGIYRROHLE-SNHGZMDHSA-N	456.495	2.012	0	40	JEAB	
CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](C=CCOc3ccccc3C1)C2	958317878	WCXBHVRYBIXTCP-GOTSBHOMSA-N	482.625	2.051	0	40	JEAB	
CCCn1nc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O	3485438	UOWQUSJITMDOPY-UHFFFAOYSA-N	466.450	2.083	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C)C(=O)O	8791036	WPMOEVMARARLFO-PCUYSCTGSA-N	488.544	2.368	0	40	JEAB	biogenic
C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cnn(Cc2ccccc2)c1	8945414	DRLGGVUJQZXXLO-HXUWFJFHSA-N	497.621	2.411	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)n(C)c1=O	8965682	IUSMEKGLJLBNCT-UHFFFAOYSA-N	464.551	2.002	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1	9168618	RTYQNOHQCBAXCZ-QGZVFWFLSA-N	457.577	2.149	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1	9191174	OCJMNVMJABSPJB-OXJNMPFZSA-N	473.551	2.144	0	40	JEAB	
Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)N4CCCCC4)n3)=C2)cc1	9290172	BRPJIHROUSNUIR-UHFFFAOYSA-N	484.582	2.014	0	40	JEAB	
C[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	9743732	GDELMAQUOILVSB-MRXNPFEDSA-N	484.538	2.021	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)[C@@H]1COc2ccccc2O1	9834893	XDKULAAERCZRPF-QHCPKHFHSA-N	487.578	2.476	0	40	JEAB	
CC(C)CN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)[C@@H]1CCS(=O)(=O)C1	9882633	RRNNBHIRZKCDJI-LJQANCHMSA-N	456.630	2.393	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccccc3OC(F)F)CC2)cc1	11714064	GRYZHCPTJMHINC-UHFFFAOYSA-N	453.467	2.426	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	12472509	CKRZZPGHLRPXSZ-CQSZACIVSA-N	467.551	2.493	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccccc1SCc1nc(C)no1)[C@@H]1CCS(=O)(=O)C1	12875351	WEVWZHJJBLNPHA-UKRRQHHQSA-N	467.569	2.251	0	40	JEAB	
O=C(COc1ccc(F)cc1Br)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12876504	DVQMMCVBCYQCBG-IBGZPJMESA-N	479.302	2.478	0	40	JEAB	
C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	12895103	CXEJQFATLJGYAT-LBPRGKRZSA-N	490.529	2.199	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)n2N)C1	13130738	DTEPMRNWPWTWOK-YHUYYLMFSA-N	454.666	2.185	0	40	JEAB	
Cc1nc(-c2cc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)n(C)c2)cs1	16234245	BTDYXFFBEZNBOW-UHFFFAOYSA-N	460.581	2.408	0	40	JEAB	
COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(C)cc2)c1	17042214	TZQKOPXPDISERK-UHFFFAOYSA-N	478.534	2.283	0	40	JEAB	
C[C@@H](CC(=O)NCCCN1CCOCC1)CC(=O)N1CCN(c2cccc(Cl)c2)CC1	19831942	ZYPMIDVQHNVJHL-IBGZPJMESA-N	451.011	2.243	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCCCC1	20081434	IXYWTZOODNQFBW-UHFFFAOYSA-N	463.625	2.368	0	40	JEAB	
COc1cc2ncn(CC(=O)NCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(=O)c2cc1OC	20762292	QSECQCQTGVAWMG-UHFFFAOYSA-N	497.939	2.024	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C/C=C/c3ccccc3)CC2)cc1	22923849	BLSTVMDFHDZBQI-TUBKCZCZSA-N	474.648	2.265	0	40	JEAB	
C[C@@H](NC(=O)COC(=O)CNC(=O)c1cccc(Br)c1)c1ccc2c(c1)OCO2	23563618	YQRQRALHEBJROW-GFCCVEGCSA-N	463.284	2.328	0	40	JEAB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc12	23957185	MCGHZQRVXSSSOT-KRWDZBQOSA-N	462.572	2.479	0	40	JEAB	
CCN(C(=O)COC(=O)/C=C/c1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	24696664	IMHKWNHKPQWWNZ-VAWYXSNFSA-N	482.924	2.430	0	40	JEAB	
CCCCN(C(=O)CNc1cccc(NC(C)=O)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	25046927	RMMUXQMKOUNUBD-UHFFFAOYSA-N	478.553	2.371	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1S(=O)(=O)N1CCOCC1	44882262	VQVWNWNMSSFJTA-UHFFFAOYSA-N	456.524	2.213	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1	57520189	WZRIASIWORZFTQ-UHFFFAOYSA-N	466.523	2.462	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1	138694157	COKXXAHENDWYAE-OAHLLOKOSA-N	474.311	2.433	0	40	JEAB	
Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc(OCCN4CCCCC4)cc3)C2)ncn1	257270690	MVGOMNAGPIPLKB-VWLOTQADSA-N	453.587	2.363	0	40	JEAB	
CO[C@H]1CN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC[C@@]12CCCO2	257309386	UASFCBZWJWOUCS-UNMCSNQZSA-N	451.589	2.070	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260853854	AYCYEAXBRLPNEO-JOCHJYFZSA-N	491.610	2.413	0	40	JEAB	
Cc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1	408574841	DLLVGXDHDAKILZ-NRFANRHFSA-N	494.592	2.204	0	40	JEAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)cc4O)c(=O)n32)cc1OCC	408938968	STXJVCVLBNBDFM-ZXJHQIPZSA-N	496.541	2.227	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc(C)cc1	654880	GYCDNPNQITUCBI-YDJIHCHBSA-N	459.527	2.429	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)Nc3cccc(C)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1	930518	AXMUJOJKRDTZRL-UHFFFAOYSA-N	464.551	2.225	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CC[C@@H](Cc2ccccc2)C[C@@H]1C1(C3)C(=O)N(C)C(=O)N(C)C1=O	2212225	YPGAJWXIAHOGKI-PZJWPPBQSA-N	499.571	2.424	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccccc3)[nH]c2=O)cc1OC	2712627	KIXBSJJIGISQOY-UHFFFAOYSA-N	469.523	2.030	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C(=O)C4CC4)CC3)cc2)cc1	8745992	WXKVYBSZFZKUIF-UHFFFAOYSA-N	469.563	2.062	0	40	JEAB	
CC[C@H](OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cc(C)on1	8771749	MXBRBCBOPQBMQT-HNNXBMFYSA-N	451.501	2.350	0	40	JEAB	
COc1ccc(CCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	8938875	APVJQQXLQXSOBZ-UHFFFAOYSA-N	452.504	2.435	0	40	JEAB	
O=C(c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCN(c2cnccn2)CC1	9116190	LONBZDIJKRTBQL-UHFFFAOYSA-N	481.534	2.011	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCN(c2ncccn2)CC1	9253976	OQGXLQYHMZLFQB-UHFFFAOYSA-N	469.611	2.105	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O	9494303	NAIFKIQGNIVILA-OAQYLSRUSA-N	468.857	2.055	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	9635340	LIHGFONQWSWCAA-UHFFFAOYSA-N	468.553	2.457	0	40	JEAB	
Nc1c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c(=O)[nH]c(=O)n1C1CC1	9713778	IFQDLMSQBHPGNU-HNNXBMFYSA-N	486.529	2.005	0	40	JEAB	
CCOc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCC1	9730463	KJTFENXBWDLSHW-UHFFFAOYSA-N	478.571	2.063	0	40	JEAB	
NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccco3)N3CCCCC3)CC2)cc1	9861547	DDNCBZHYDCVCIV-OAQYLSRUSA-N	488.610	2.123	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccc(OC)cc2)n2nnnc2N1	10232335	YSMGADTYYOZWOF-LJQANCHMSA-N	451.439	2.024	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)C1=O	12554951	DRQNTXMJUNNEDQ-QHCPKHFHSA-N	481.534	2.280	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)[C@@H]1CC=CCC1	13000156	OTWJXNDUTFUULR-OAHLLOKOSA-N	455.964	2.114	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C[C@H](O)CO[C@H]2CCCc3ccccc32)CC1	13129963	MVRRDMCZKSQSGT-REWPJTCUSA-N	488.606	2.219	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)NCc1ccc2c(c1)OCO2	13146411	MGOXPADZJOJYCF-GFCCVEGCSA-N	468.915	2.181	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)C(=O)NC3CCCCCC3)C2)cc1	13629607	GSYXVQUZMXIYMB-ZWKOTPCHSA-N	465.616	2.440	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNc2cnc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)cc1	15829935	MQFJJFDTYSMQSO-UHFFFAOYSA-N	475.596	2.106	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)c1	16263086	QPBIMVUMXCIUQR-NRFANRHFSA-N	492.001	2.172	0	40	JEAB	
COCCNC(=O)c1c(NC(=O)COC(=O)c2cc(C(C)=O)cn2C)sc2c1CCCC2	16540884	HVCUIDWWBXXASA-UHFFFAOYSA-N	461.540	2.340	0	40	JEAB	
CCOC(=O)c1c(C)oc(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)c1C(N)=O	18410035	HDHBGEXQVJAVRX-UHFFFAOYSA-N	458.500	2.187	0	40	JEAB	
CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2cc(OC)ccc2OC)cc1	19820970	FWJBQGCOYWSUKL-UNMCSNQZSA-N	467.609	2.038	0	40	JEAB	
COCCN1C(=O)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	20757382	ZRQRINDWSNDLFI-AJGMTHFWSA-N	478.936	2.431	0	40	JEAB	
COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(C(=O)N(C)C)cc1OC	25215650	HTVVRPSPYFAGRR-UHFFFAOYSA-N	475.567	2.445	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC[C@@H]1COc2ccccc2O1	32995811	VVELPYJZTTWQEB-CQSZACIVSA-N	455.330	2.074	0	40	JEAB	
CCOC(=O)/C=c1/s/c(=C\c2c(Cl)cccc2Cl)c(=O)n1CC(=O)N1CCCC1	33528107	HFXWBNHTYXTVIQ-WBQIDJJASA-N	455.363	2.011	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	34800113	NEJXNTJMDGADKL-MXHVWWQHSA-N	457.552	2.038	0	40	JEAB	
COc1ccc(-c2cc3c4nn(CC(=O)Nc5cc(OC)ccc5OC)c(=O)n4ccn3n2)cc1	38487547	VHULDCZYVVQQMH-UHFFFAOYSA-N	474.477	2.475	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	59418419	KZEOYRWZMVYUAM-SQWSFHKJSA-N	454.504	2.409	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N[C@@H](C)c4ccc(OC)cc4)c(=O)c3s2)C1	67239675	ZWPZHAWSQVUQKA-RDJZCZTQSA-N	498.609	2.092	0	40	JEAB	
O=C(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	89793757	FOSBHLWMWMLMMH-UHFFFAOYSA-N	467.341	2.367	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)CC1	108227874	LWYVUIKZYZEFDQ-UHFFFAOYSA-N	461.540	2.475	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)n1	222827928	YFLRUUNHSIVONV-UHFFFAOYSA-N	474.008	2.275	0	40	JEAB	
CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223114202	KVSSHMOOJRZZJF-FQEVSTJZSA-N	466.003	2.307	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225019434	JTZVPVDNIKIWPJ-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	225421842	ABAYICAHZZEYJG-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)C1(c2ccc(OC)cc2)CCOCC1	257309192	TZWYIRNXPMSYHU-HSZRJFAPSA-N	451.567	2.202	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC)S(C)(=O)=O	260853885	BNSBSWXSXLJQHC-GOSISDBHSA-N	461.584	2.057	0	40	JEAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc(C(=O)OC)c1	408693529	YRVOYQKPJJFAPE-UHFFFAOYSA-N	476.507	2.305	0	40	JEAB	
CC(=O)N1CCN(Cc2cccc(OCCN(C)C)c2)C[C@@](O)(COc2cccc(F)c2)C1	2037949463	SAAFZAXAXCLRFX-VWLOTQADSA-N	459.562	2.240	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	930492	PUYFSMZFUHJMTQ-UHFFFAOYSA-N	455.584	2.331	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccn(CC)n3)c(=O)n2[C@H]1c1ccc(OC)cc1	2786862	DBLKHKSERODQAB-ZPBCLNFZSA-N	452.536	2.023	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc(F)cc2)CC1	3231596	IPPOKPFIFNQJJW-XCVCLJGOSA-N	459.543	2.209	0	40	JEAB	
C[C@H]1S[C@@H](c2ccc(Cl)cc2)N(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1=O	8872544	KXICOXGFKLFTAA-KDOFPFPSSA-N	492.005	2.188	0	40	JEAB	
COc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(OC)c(OC)c2)c1	9057713	OQQQUHZQFNRRHU-UHFFFAOYSA-N	461.478	2.368	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)cc2)cc1	9114011	WSYINNFPRUUXAX-UHFFFAOYSA-N	472.523	2.299	0	40	JEAB	
COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1C	9264931	VUBINAYIUPQUEE-UHFFFAOYSA-N	496.593	2.321	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	9288726	KTVILXFDTPIDQD-BEFAXECRSA-N	461.515	2.275	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1	13013425	UBWLEZJOZLGWNB-SFHVURJKSA-N	475.542	2.338	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCc3nc4ccccc4c(=O)n3C)CC2)cc1	13128500	CHNOZKQLNKEQPD-UHFFFAOYSA-N	468.579	2.098	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1cc(=O)n3ccccc3n1)n2C	15747864	KNXRVWZHDUDVDA-UHFFFAOYSA-N	497.577	2.288	0	40	JEAB	
CCC(C)(C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	19010939	YMWSMRXNQFZBNT-UHFFFAOYSA-N	481.615	2.159	0	40	JEAB	
CCOC(=O)N1CCN([C@@H](c2ccc(OC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1	22697579	LUYWLMVPGPEMDA-QFIPXVFZSA-N	459.543	2.381	0	40	JEAB	
Cc1[nH]c(C(=O)OCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)OC(C)C	26559844	VALKBWDBXZGIKZ-KRWDZBQOSA-N	468.572	2.312	0	40	JEAB	
CC[C@H](CNC(=O)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1)c1ccccc1	27014471	NGKPKWFRPBYEAP-APWZRJJASA-N	450.582	2.076	0	40	JEAB	
CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2cccc(OC)c2)C1=O	27114886	HXRVQBAXILTXAC-DEOSSOPVSA-N	452.511	2.340	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCN(C[C@@H]2CCCO2)CC1	33028365	ARBCOWYRFCGLKH-KXBFYZLASA-N	494.054	2.202	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C(C)=O)c4)c(=O)c3s2)C1	33141214	WUHSVVTUXIABQA-INIZCTEOSA-N	482.566	2.047	0	40	JEAB	
COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1	36318063	KDPMOJHQNMPVTM-MJGOQNOKSA-N	459.568	2.030	0	40	JEAB	
CCCCN(C(=O)c1cccc(S(=O)(=O)NC(C)C)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O	36646634	HJHNSNHZWAIPHF-UHFFFAOYSA-N	479.603	2.053	0	40	JEAB	
O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccc2c(c1)OCCO2	40477170	MQMLJEWCEIKUSE-UHFFFAOYSA-N	486.410	2.465	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)CC1=O	138516689	VZIVDYKVBYYNBT-CQSZACIVSA-N	489.912	2.341	0	40	JEAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225363867	HCQMNJHAPUQNGB-DLBZAZTESA-N	487.578	2.172	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1	226036223	ZPKWSWCVPQEJII-UHFFFAOYSA-N	480.395	2.469	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1	408612901	ZMVVORHVMMGCJT-CYBMUJFWSA-N	466.512	2.195	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCOC)cc2Cl)cc1	408636710	UAFNYIPYIMFETJ-UHFFFAOYSA-N	470.931	2.459	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)NC[C@@H]1CCCO1)OCCO3	891300	URUPGIDNKDTOEJ-ZWKOTPCHSA-N	459.568	2.334	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1)N1CCCCCC1	8771170	MJEZPFZNTGMUPU-UHFFFAOYSA-N	483.656	2.274	0	40	JEAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)c1ccc(CC(=O)N2CCOCC2)s1	8965702	VIJRWNUZDAVWBI-UHFFFAOYSA-N	473.580	2.417	0	40	JEAB	
Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccccc4F)CC3)nnc12	9118927	PBGHJUSDWOXVKV-UHFFFAOYSA-N	454.531	2.453	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC1CCCC1	9184568	PFUGOFJWKPCKTO-JXFKEZNVSA-N	453.580	2.426	0	40	JEAB	
Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1	9265066	NTBQISLGYKPUDH-UHFFFAOYSA-N	484.557	2.452	0	40	JEAB	
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1	9438539	QQRNBJOMGHKCMB-UHFFFAOYSA-N	480.970	2.153	0	40	JEAB	
CC(C)N(C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(C)C	9507528	FANTXYXKPLJWNE-UHFFFAOYSA-N	468.601	2.495	0	40	JEAB	
C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9585869	ZQFVMSPQFJWZQD-AOMKIAJQSA-N	475.954	2.327	0	40	JEAB	
CCOC(=O)CCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1	9613232	KWFMLSDIJFWLFK-KRWDZBQOSA-N	488.562	2.443	0	40	JEAB	
Cn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C	10386065	CJGCLSNVMUZVOF-UHFFFAOYSA-N	464.957	2.462	0	40	JEAB	
O=c1c2ccccc2cnn1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	12852424	CQKFWMQCJQUJLQ-UHFFFAOYSA-N	452.458	2.379	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N1CC(=O)Nc2ccccc21	12927025	ZXEYJEJGDNCSRW-MRXNPFEDSA-N	471.535	2.004	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2)CC1	13041857	GNQZNTSNSKXBQL-UHFFFAOYSA-N	484.622	2.119	0	40	JEAB	
Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CCN2CCOCC2)n3C)c(=O)c2ccccc12	20533296	JISBDYSDFAIXLC-UHFFFAOYSA-N	460.538	2.105	0	40	JEAB	
C[C@H]1CCc2nc(NC(=O)[C@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)sc2C1	21598895	QQCOLSAZVJGKEY-LRDDRELGSA-N	461.565	2.306	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCCc1ccc(Cl)cc1	23230873	JTAFKFXXTLRAHZ-UHFFFAOYSA-N	492.956	2.436	0	40	JEAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)NCc1ccc(CN2CCOCC2)cc1	23934743	RRCKGMGTCGQMSF-UHFFFAOYSA-N	468.583	2.220	0	40	JEAB	
CCCn1c(CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)nc2cc(S(=O)(=O)N(C)C)ccc21	27556432	OVJPUCURECOYQM-OAHLLOKOSA-N	491.639	2.295	0	40	JEAB	
CCCn1c(COC(=O)[C@H](C)NC(=O)C(C)(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21	29682392	HHJNSVLYIOZZFH-AWEZNQCLSA-N	452.577	2.291	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ccccn4)CC3)c[nH]c2c1	31819644	WAPVENPPRBSXAT-QFIPXVFZSA-N	451.483	2.314	0	40	JEAB	
COc1ccc(CCN2C[C@H](C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2=O)cc1OC	49590381	JGVFDAQYBJIGEH-OAQYLSRUSA-N	465.550	2.079	0	40	JEAB	
CCOC(=O)CC(=O)N1CCC(c2nc(O)c3nnn(Cc4cc(C)ccc4C)c3n2)CC1	57729080	QWOFTFKRYYKBHR-UHFFFAOYSA-N	452.515	2.251	0	40	JEAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1C[C@@H]3C[C@@H](C1)c1cccc(=O)n1C3)cn2CC(=O)O	100792920	QQHRXMAEXRTSJD-NPGVVQFXSA-N	451.479	2.141	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)c(C)c1	102988058	XLWDRIFYKBLDFO-FQEVSTJZSA-N	459.543	2.389	0	40	JEAB	
COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NCCN2CCOCC2)cc1	222995260	DOOGHHSUQGAFBN-OAQYLSRUSA-N	453.583	2.494	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223787733	FFLCWIFNPQDKTA-OAHLLOKOSA-N	453.511	2.284	0	40	JEAB	
Cc1ccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C	224479594	MYSMAOPXYDEDPV-LJQANCHMSA-N	462.568	2.287	0	40	JEAB	
O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccccc3CN3CCOCC3)ccc21	225620523	UNIZXGVHBPJVEJ-UHFFFAOYSA-N	455.580	2.296	0	40	JEAB	
CCn1c(=O)sc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc21	225692537	MTXNXSSFRDOEBX-UHFFFAOYSA-N	481.621	2.087	0	40	JEAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	239425961	VNVNZPKZJNINCT-QQKFCVDRSA-N	456.545	2.303	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1OC	408597784	YEDPACPWQIIMGW-VQFGERMISA-N	473.595	2.228	0	40	JEAB	
C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)C(=O)N1CCOCC1	408604321	LYRRZUQLRUASQS-QNBZTBGESA-N	499.633	2.332	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@]1(O)COc1cccc(F)c1F	585286801	IWLLQORIKPKNHX-URXFXBBRSA-N	466.500	2.312	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CN(C)S(=O)(=O)c1ccc2nc(O)nc(O)c2c1	641912696	OZYIYRSWRLSDQR-UHFFFAOYSA-N	481.328	2.371	0	40	JEAB	
CS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1	1661836634	SEPDJPNKKWKVNL-UHFFFAOYSA-N	454.545	2.410	0	40	JEAB	
CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1=O	8945202	HTJJEFDTZDKJQC-QHCPKHFHSA-N	472.567	2.431	0	40	JEAB	
C[C@@H]1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C[C@@H](C)O1	9335236	YXFPXTUHHPZEPD-IAGOWNOFSA-N	458.536	2.231	0	40	JEAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1	9460021	GRNYIJVFGHIQFH-IBGZPJMESA-N	454.614	2.002	0	40	JEAB	
CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c2=O)cc1	9518171	PHUUVJOOLVMBOQ-UHFFFAOYSA-N	483.506	2.463	0	40	JEAB	
COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(OC)c1	9519393	NRNKBJOVIKWWCY-UHFFFAOYSA-N	451.479	2.339	0	40	JEAB	
COC(=O)c1sc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C(=O)OC)c1C	9546090	QNUKAQGJONNADR-UHFFFAOYSA-N	479.536	2.228	0	40	JEAB	
Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	9615114	MUFILRAYHZILBP-UHFFFAOYSA-N	457.487	2.356	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O	9631288	KCGAMDCHHZFDAU-UHFFFAOYSA-N	462.572	2.300	0	40	JEAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F	9671173	JBTUMBVMYQYCEV-MRXNPFEDSA-N	458.458	2.274	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)NCCc1ccccc1OC	9761920	IEJXKBBXBUNZFL-UHFFFAOYSA-N	469.469	2.295	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)c5c(F)cccc5F)CC4)ncnc32)cc1	9850130	XLBRVGOJJIMWKI-UHFFFAOYSA-N	451.437	2.460	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)n(C)c1=O	9869387	ZTUWMLAHYVDUPS-UHFFFAOYSA-N	459.890	2.157	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1	9884987	VXSWLVJVDIEXQJ-OYHNWAKOSA-N	475.592	2.492	0	40	JEAB	
CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C1=O	12885764	XPOLKXKHHXBXKB-UHFFFAOYSA-N	471.535	2.356	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NCc1ccccc1	13031400	PTLYUNMCDMNGSU-UHFFFAOYSA-N	457.474	2.208	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc(OC)c(OC)c(OC)c2)N2CCC(C(N)=O)CC2)cc1	13505005	VORAYAJSXFJZAL-QFIPXVFZSA-N	496.568	2.043	0	40	JEAB	
CCC(=O)N(c1nnc(SCC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)s1)C1CC1	14242542	MEQALBQTLZWINN-NSHDSACASA-N	469.614	2.060	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c[nH]c(=S)n1-c1ccccc1	18151731	JGZMHAKAASKRSZ-UHFFFAOYSA-N	458.565	2.486	0	40	JEAB	
NS(=O)(=O)c1ccc(OCCOC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1	19314584	BRIKBSHCQZXBLG-UHFFFAOYSA-N	479.514	2.328	0	40	JEAB	
CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1	20676821	KDNMERQWSGSONJ-HSZRJFAPSA-N	498.027	2.380	0	40	JEAB	
O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(Cc2ccccc2F)CC1	23441895	LVIWHFHSFJTSQG-UHFFFAOYSA-N	470.570	2.331	0	40	JEAB	
O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23746157	UNHYXASZPHLGLB-HXUWFJFHSA-N	475.542	2.052	0	40	JEAB	
COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)N1CCCC1	23881720	PXQSGDHGNYTDKE-UHFFFAOYSA-N	487.578	2.166	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)cc1	24906973	KGCLAZJWYAYGKE-UHFFFAOYSA-N	450.590	2.194	0	40	JEAB	
CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N(CCOC)CCOC)[C@H](O)[C@H]2[C@@H]1C	30884131	ZFRSBYFJWSEHAC-ZIUGAWILSA-N	455.640	2.255	0	40	JEAB	biogenic,in-vitro
C[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	32776217	JEKNARFWWJAUPX-OAHLLOKOSA-N	494.953	2.190	0	40	JEAB	
Nc1c(C(=O)N2CCN(c3ccccn3)CC2)nnn1-c1ccc(NC(=O)c2ccco2)cc1	33436003	XSZDMVYZMFWQLL-UHFFFAOYSA-N	458.482	2.052	0	40	JEAB	
CC(C)(C)NC(=O)[C@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@]3(C)C=C[C@]12O3	33939845	XJHDHLKROSRYRF-SRFKLDCVSA-N	473.614	2.070	0	40	JEAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	34800115	NEJXNTJMDGADKL-MOVXZBDNSA-N	457.552	2.038	0	40	JEAB	
COc1ccc([C@@H](CNC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)N2CCOCC2)cc1	40161437	DHLCXHKTRPPNBK-OAQYLSRUSA-N	478.640	2.305	0	40	JEAB	
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1	44900241	IDOITFALQXZIEE-UHFFFAOYSA-N	489.579	2.377	0	40	JEAB	
CS(=O)(=O)N1CCN(c2c(S(=O)(=O)c3ccc(F)cc3)cnc3ccc(F)cc23)CC1	71775286	DMNWODGKEDXRPR-UHFFFAOYSA-N	467.519	2.427	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(OC)c(OC)c5)C(=O)[C@H]43)n2)cc1OC	101277548	WTXUKZTWKJJPSH-PMACEKPBSA-N	494.464	2.264	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@@H]34)[C@@H]2C1=O	217631939	ULMQOLXBKPUMKD-ZKNPTSGRSA-N	462.574	2.444	0	40	JEAB	
COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H]4CCCN4C(=O)[C@@H](C)N)CC[C@H]3O[C@@H]21	257204714	AVZBFOWDMLMOBQ-KEFDPSNVSA-N	471.598	2.499	0	40	JEAB	
NC(=O)c1ccnc2c1ccn2[C@@H]1CN(C(=O)CCc2nc3ccc(Cl)cc3[nH]2)C[C@H]1O	257287414	PPWSGSGZUXJMEL-QZTJIDSGSA-N	452.902	2.042	0	40	JEAB	
Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3cccc(OCCN4CCCC4)c3)C2)ncn1	257311786	UKZOWFZLPCMBBJ-VWLOTQADSA-N	453.587	2.363	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)Cc1ccccc1F	260764672	LFEHWLLDHJBJRA-QGZVFWFLSA-N	463.531	2.135	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)O	409016866	KJXDINFRMZEUPV-LICLKQGHSA-N	453.451	2.389	0	40	JEAB	
CC(C)n1nccc1[C@H]1CN(C(=O)C2CC(O)C2)C[C@@]12CCCN(Cc1cccnc1)C2=O	585106410	DMPGEBAVWTUIQZ-AHGOLKGASA-N	451.571	2.365	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@](O)(COc2ccc(C)cc2)C1	585281834	BXRPESPSCUKWLK-HHHXNRCGSA-N	485.600	2.440	0	40	JEAB	
CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccc(OC)c(OC)c1)C(=O)c1snc(C(N)=O)c1N	6632134	PPLACABNMNMITD-CQSZACIVSA-N	491.614	2.220	0	40	JEAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1	9112544	QFSXSRXJMYGXCQ-ZHRRBRCNSA-N	493.557	2.026	0	40	JEAB	
CSc1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1N	9368076	PGRPRYXGPVBUCK-UHFFFAOYSA-N	483.999	2.334	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CSc3ccccc3)CC2)c(C)c1	9466346	OISCZPFMYSXJKA-UHFFFAOYSA-N	462.593	2.472	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9583061	MDBWYUYHUKIHDZ-UHFFFAOYSA-N	498.561	2.306	0	40	JEAB	
CCn1c(Cn2nnc(-c3cccc(Cl)c3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9647333	JXMDWTHMKUWTHG-UHFFFAOYSA-N	487.973	2.432	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC[C@H](c2ccco2)N2CCCC2)CC1	9714343	QPEUDFOKQIIYQY-GOSISDBHSA-N	450.561	2.238	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1	10021253	KCPSFDYGBTWOOX-JOCHJYFZSA-N	461.421	2.158	0	40	JEAB	
COc1cccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1	12691578	GJDWYQNMWXMYBO-UHFFFAOYSA-N	467.547	2.111	0	40	JEAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NC2CCCCC2)cc1	12715570	DBGKBWPTUOXGGH-CYBMUJFWSA-N	459.572	2.313	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCCN2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1ccc(C)o1	12737228	YWFWYTMWZAHXLK-NRFANRHFSA-N	495.488	2.379	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H](c2nnc3ccccn23)C1	12760050	AOJLYTBANMIJHY-KRWDZBQOSA-N	489.985	2.423	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1	12777475	GGOKVCCKRXHTEF-QGZVFWFLSA-N	466.003	2.402	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccccc1SCc1nc(C)no1)[C@H]1CCS(=O)(=O)C1	12875380	WEVWZHJJBLNPHA-ZFWWWQNUSA-N	467.569	2.251	0	40	JEAB	
O=c1c(C(c2ccc(Cl)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2	13775431	OBGMSSLHQMHMSB-UHFFFAOYSA-N	462.940	2.256	0	40	JEAB	
C[C@@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	14244010	BRLDEIAYZAULJJ-PEBXRYMYSA-N	489.575	2.436	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(OC)c(OC)c5)CC4)ncnc32)cc1	15884059	CZLHTIXHJXTRAT-UHFFFAOYSA-N	489.536	2.128	0	40	JEAB	
CCCn1c(COC(=O)CNC(=O)C2CCCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21	21985302	CKJREUIIQZIGHG-UHFFFAOYSA-N	464.588	2.436	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1NS(C)(=O)=O	22533017	DMBKJXZZZKHVAE-UHFFFAOYSA-N	453.542	2.104	0	40	JEAB	
CCOc1ccc(CN2CCN(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)CC2)cc1	22810696	YIUIVOZMNJOGKS-UHFFFAOYSA-N	490.626	2.101	0	40	JEAB	
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	23541814	AMZIGMCLCHLJMF-IRLDBZIGSA-N	487.503	2.230	0	40	JEAB	
COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1	23867078	XXYRUFQJCHBQJH-NRFANRHFSA-N	491.585	2.250	0	40	JEAB	
Cn1c(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)nnc1[C@@H]1CCS(=O)(=O)C1	32777870	UAMIWIMEKRPMSW-UKRRQHHQSA-N	475.552	2.373	0	40	JEAB	
CS(=O)(=O)N1CCC(C(=O)N2CCN(CCc3nc(-c4cccs4)cs3)CC2)CC1	36709034	GUZVBHFUNIFWIM-UHFFFAOYSA-N	468.670	2.230	0	40	JEAB	
COc1cccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCC(C(N)=O)CC2)c1OC	57670899	BTUMOWRNTWHJOB-HXUWFJFHSA-N	454.506	2.164	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(N)=O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1	61999545	FFCONKMRGJYMMK-IZJXBPLLSA-N	464.522	2.120	0	40	JEAB	biogenic
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222851380	OSRJEBCQTANBJZ-AWEZNQCLSA-N	485.965	2.417	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223475248	DCMRALGDFPBLBT-FQEVSTJZSA-N	491.610	2.066	0	40	JEAB	
COc1ccccc1CCCNC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	224695176	BMWKJMGOIKIDOH-UHFFFAOYSA-N	476.595	2.406	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225437049	UUYOSCQKHHSERG-CQSZACIVSA-N	455.939	2.263	0	40	JEAB	
CC1(C)NC(=O)N(CCC(=O)N2CCCC[C@H]2C2CCN(C(=O)COc3ccccc3)CC2)C1=O	257306429	SUGDBUOFLMQVQB-NRFANRHFSA-N	484.597	2.406	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N1CCOCC1	408559601	MTEPQABHLBYMQI-UHFFFAOYSA-N	455.330	2.488	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2ccc(Cl)cc2)cc1	408618777	GMPXXKVYTZJOJD-UHFFFAOYSA-N	466.003	2.288	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1	408655785	MFJNBSLTKBJIEY-CQSZACIVSA-N	490.310	2.133	0	40	JEAB	
CCNS(=O)(=O)c1cc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OCC	408700800	MBYHFZSWTLIXLT-UHFFFAOYSA-N	464.496	2.209	0	40	JEAB	
CC(=O)N(C)[C@@H]1CO[C@@H]2CCN(CC3(O)CCN(c4cccc(C)c4)CC3)C[C@@H]2C[C@@]1(C)O	585282200	BNFWQSWVOQYWNS-KVZCNWPJSA-N	459.631	2.035	0	40	JEAB	
COc1ccc(C(=O)N2C[C@@H]3OCCS(=O)(=O)N(Cc4cc(C)cc(F)c4)[C@@H]3C2)cc1OC	1534645928	VJDDJYJFWGSJDM-KNQAVFIVSA-N	478.542	2.207	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)NC(=O)c1ccc(OC(F)F)cc1	2649137	XHZWXDGODUWTNW-UHFFFAOYSA-N	485.237	2.280	0	40	JEAB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc12	3343059	KXRFQXQGTCONCZ-OAHLLOKOSA-N	465.528	2.337	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1	9353461	ORABCCUQTVHLFZ-UHFFFAOYSA-N	491.614	2.120	0	40	JEAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)OCc1ccccc1	9410573	MVWRPVRKESNRJK-MSOLQXFVSA-N	474.560	2.276	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)CC1	9498114	UWJYYHLWWDMSEB-LJQANCHMSA-N	482.562	2.331	0	40	JEAB	
O=C(C(=O)N1CCN(C(=O)c2ccco2)CC1)c1cn(CC(=O)N2CCCCC2)c2ccccc12	9519439	LCGOFLYMYZZRNF-UHFFFAOYSA-N	476.533	2.414	0	40	JEAB	
Cc1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccncc1	9612677	CIZADZGWVONIIH-QGZVFWFLSA-N	457.581	2.375	0	40	JEAB	
O=C(CSc1nc2ncc(Cl)cc2[nH]1)N1CCN(S(=O)(=O)c2ccccc2)CC1	9644814	VMDYDVVNJORTSU-UHFFFAOYSA-N	451.961	2.237	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(-n2cnnn2)cc1	9713095	JKMKONIJBRENMN-UHFFFAOYSA-N	456.528	2.488	0	40	JEAB	
C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N1CCNC1=O	9730093	PSUDSDHFLVBAFT-CQSZACIVSA-N	460.512	2.001	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)cc1C	13038162	ACNBTZUYHPVSQH-UHFFFAOYSA-N	489.001	2.483	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)OCC(=O)c1c[nH]c2ccccc12	13146491	JFENEHOVLFYFLN-UHFFFAOYSA-N	458.492	2.424	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1	13150956	LDQJZWMAERYFPR-NFBKMPQASA-N	491.585	2.457	0	40	JEAB	
C[C@@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	13163532	GVXORQMHGDHKPZ-CVEARBPZSA-N	497.668	2.143	0	40	JEAB	
CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)cc1	14093953	ZZPGLACQYRSNRB-JOCHJYFZSA-N	494.520	2.399	0	40	JEAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)S(C)(=O)=O)cc1	14412459	JUFGXOMZOYTYCH-CQSZACIVSA-N	478.523	2.452	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(C(=O)N2CCCCC2)CC1	14900340	YDRIKRYWFQBLNG-UHFFFAOYSA-N	469.007	2.488	0	40	JEAB	
Cc1ccc(N(Cc2nnc(SCN3C(=O)c4ccccc4C3=O)n2C)S(C)(=O)=O)cc1	15019685	ASGWYJLOVNHABK-UHFFFAOYSA-N	471.564	2.436	0	40	JEAB	
O=c1c2c(nc3sc(SCCN4CCOCC4)nn13)CCN(CCc1ccccc1)C2	15414129	FSDCZCLVPCFTRE-UHFFFAOYSA-N	457.625	2.176	0	40	JEAB	
CS(=O)(=O)CC[C@@H](C(=O)OCc1cc(Cl)c2c(c1)OCCO2)N1C(=O)c2ccccc2C1=O	21599060	TWKWIJXLUHUEMO-KRWDZBQOSA-N	493.921	2.254	0	40	JEAB	
O=C(NCc1nnc2ccccn12)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1	22506782	DECSPTCRGWZFRZ-GFCCVEGCSA-N	484.401	2.270	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccccn2)CC1	22801104	ZGJUVAIYWZYOJV-LJQANCHMSA-N	457.600	2.011	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)N2CCOCC2)cc1	23865350	DTMHZASUUDYYLM-QFIPXVFZSA-N	459.568	2.038	0	40	JEAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)cnc2c1	36353877	WITGZVOMNKVOLC-CQSZACIVSA-N	451.426	2.321	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H](CCC(N)=O)N[C@]23C(=O)Nc2ccc(Cl)cc23)c1	36569300	QUHJTUQGXNKLPX-SVLHDBBDSA-N	472.929	2.387	0	40	JEAB	
COc1ccc(-c2csc(NC(=O)CN3CCN(c4nccc(OC)n4)CC3)n2)c(OC)c1	40158297	VRAFFHOQYYTKSL-UHFFFAOYSA-N	470.555	2.387	0	40	JEAB	
Cc1cc(C)n(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	57478123	HWSNNXMYOPORHL-UHFFFAOYSA-N	456.572	2.050	0	40	JEAB	
NC(=O)CN(CCC1CCCCC1)C(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	58218215	VLKDNABCCUEPQX-LJQANCHMSA-N	451.589	2.042	0	40	JEAB	
CCOCCN(C[C@H](C)C(=O)OC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1	58314655	VRSYAKITMFQMFH-DOTOQJQBSA-N	460.618	2.131	0	40	JEAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCOCC1	223072361	XFIJJHLBXXIBPT-QHCPKHFHSA-N	475.611	2.388	0	40	JEAB	
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1	224324949	FDOKHVCCOCSRIR-UHFFFAOYSA-N	458.371	2.131	0	40	JEAB	
C[C@@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCCN3CCOCC3)n2)C1	225904437	VDZYTWXXBFCQBL-MRXNPFEDSA-N	474.660	2.273	0	40	JEAB	
Cc1c(CCC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cnn1C	257237698	HHROEHXHKKBHES-URXFXBBRSA-N	485.604	2.260	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3ncn[nH]3)C2)cc1Cl	260736873	JEQQIPDCLCWFSS-ZDUSSCGKSA-N	474.008	2.166	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260758857	NFEFXIUDCPRILZ-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2)CC1	408607935	RBXOVRFYMDZGBC-UHFFFAOYSA-N	477.539	2.176	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(C)c1Br	408663536	PXVBPFLDPXYSPV-LUVWLHFXSA-N	461.312	2.355	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CCCC3)C(=O)[C@H]24)no1	1380912	TZHDDIARQGFJSU-BUMZBHGASA-N	468.554	2.464	0	40	JEAB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/N[C@H](Cc3c[nH]c4ccccc34)C(=O)OC)C2=O)cc1	2335246	ZYJJPICZPZQJHL-LUDQZLGDSA-N	476.489	2.407	0	40	JEAB	
CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)NCC(F)(F)F)cc3C2=O)cc1	2655368	QWWVOIQSRNICTK-UHFFFAOYSA-N	463.368	2.281	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)cc1C	3313365	LBJWZYUUHUKGJB-LIRRHRJNSA-N	454.932	2.166	0	40	JEAB	
CCCN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N)[C@@H]1CCS(=O)(=O)C1	3431764	IASKLBNIXUYUJZ-OAHLLOKOSA-N	492.648	2.357	0	40	JEAB	
COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1	8587984	PJCWZRIPXKMXAF-UHFFFAOYSA-N	477.543	2.449	0	40	JEAB	
CC1(C)CCc2c(cc(OCC(=O)NCC(=O)NCC(=O)O)c3c(-c4ccccc4)cc(=O)oc23)O1	8877356	WNZNOQQTAVJZPZ-UHFFFAOYSA-N	494.500	2.259	0	40	JEAB	biogenic
CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1	8948120	USNCICLXWOFORT-VWLOTQADSA-N	466.538	2.329	0	40	JEAB	
O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	9086605	UCFQDXWVZKPSCQ-UTTOWCGFSA-N	470.831	2.164	0	40	JEAB	
CC(=O)c1ccc(N(CC(=O)N[C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1	9466096	AYDCSAQXRQBYBA-QGZVFWFLSA-N	484.983	2.041	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)Cn2c(S(=O)(=O)Cc3ccccc3)nc3ccccc32)CC1	9707435	BCAIDBFPWBKJFC-UHFFFAOYSA-N	470.551	2.311	0	40	JEAB	
O=C(c1cc2ccccc2oc1=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1	9851868	VMYJAEQBYZIXHN-UHFFFAOYSA-N	467.489	2.338	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21	9949382	CPBAWAUBEKDFLU-INIZCTEOSA-N	451.552	2.292	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1	9974450	MTCYAHURZLBHJK-OAHLLOKOSA-N	488.404	2.151	0	40	JEAB	
COCCOC(=O)c1c(NC(=O)CSc2nnc(SC)s2)sc(C(N)=O)c1C	9988238	GUCRMLHLFZUGDA-UHFFFAOYSA-N	462.600	2.263	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2cc(OC)ccc2OC)n2nnnc2N1	10232369	MJECYYMKJFHZLY-HXUWFJFHSA-N	481.465	2.032	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)c(C)c5)CC4)ncnc32)c1	10256549	BKRHWTUQFFOAQH-UHFFFAOYSA-N	479.566	2.347	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1	12779368	PCVRMNXVHZFNKT-UHFFFAOYSA-N	451.512	2.320	0	40	JEAB	
O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	12899424	KJJIASCNPAWZFQ-OAQYLSRUSA-N	472.542	2.486	0	40	JEAB	
C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3Cl)CC1)C2=O	13062173	YWQXKBPISQWKTK-YWZLYKJASA-N	454.980	2.105	0	40	JEAB	
COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)NCC1(N2CCOCC2)CCCCC1	14676260	SWJWKNDNJFKPJI-UHFFFAOYSA-N	456.543	2.189	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c(C)c1	14916975	AXKIHANELLUDIO-QGZVFWFLSA-N	471.583	2.115	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)N(C)CC(=O)Nc1ccccc1Cl	15292523	WNVDUQPEIRGQFW-UHFFFAOYSA-N	452.964	2.408	0	40	JEAB	
COc1cn(CC(=O)NCc2ccc(C)cc2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	17041570	ZZLCUQOCJPXMML-UHFFFAOYSA-N	478.549	2.033	0	40	JEAB	
COc1ccc(CCn2c(C)cc(C(=O)COC(=O)CN3C(=O)NC(C)(C)C3=O)c2C)cc1	20976545	IMNSJOFYWGIJLA-UHFFFAOYSA-N	455.511	2.413	0	40	JEAB	
C[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22332114	XDELLVOCEDNSPJ-CYBMUJFWSA-N	489.413	2.496	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)cc1	30345469	ZTPARLLXKCBKJR-JOCHJYFZSA-N	470.507	2.089	0	40	JEAB	
COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccccc1OC(F)(F)F)C(=O)OC	31811903	QIMBSVKKIORREB-GUYCJALGSA-N	470.404	2.070	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(NC(C)=O)c3)CC2)o1	32361360	OCKUASVRBSHXHY-UHFFFAOYSA-N	477.539	2.132	0	40	JEAB	
C[C@@H](OC(=O)c1cncn1-c1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	32776239	OOTVDYXHPVQDHG-QGZVFWFLSA-N	486.525	2.090	0	40	JEAB	
CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl	32876756	IWGCOQGVAAVDQS-UHFFFAOYSA-N	468.915	2.054	0	40	JEAB	
Cc1cccc(NC(=O)Cn2nc3n(CCC(=O)NCC(C)C)c(=O)c4ccccc4n3c2=O)c1C	33291974	DGPZWLSJUGZZKW-UHFFFAOYSA-N	490.564	2.229	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(-c3noc(C4CCN(C(=O)C5CCC5)CC4)n3)cc2)CC1	36351129	FYBBROOOXCUJCB-UHFFFAOYSA-N	473.599	2.179	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCC(O)CC1)OCO3	57595070	XHPBXDFBUGRBLK-NRFANRHFSA-N	452.515	2.295	0	40	JEAB	
COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2cccnc2)cc1Cl	96347328	GWGHZJWQEOUTKI-UHFFFAOYSA-N	450.886	2.459	0	40	JEAB	
Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5cccnc5)CC4)c3CO2)cc1	97943763	RJRRKITWLMUWAZ-QFIPXVFZSA-N	460.538	2.422	0	40	JEAB	
O=C(NCc1cccnc1)C1CCN(C(=O)[C@@H](C(=O)c2ccccc2)n2ccccc2=O)CC1	199404840	MHHAFCVRYJBFLV-HSZRJFAPSA-N	458.518	2.222	0	40	JEAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccccc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	217654807	GDNWOYJJJWTRJJ-UYIYHOFSSA-N	457.490	2.235	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224378371	UBQGSAIZRBWQGI-OAQYLSRUSA-N	478.590	2.382	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225051111	RNSXQMOSGHBPEC-LJQANCHMSA-N	475.611	2.447	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)Cc1ccccc1F	225383411	LFEHWLLDHJBJRA-KRWDZBQOSA-N	463.531	2.135	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)CC2)cc1	225477547	LMKPTLABBPTCKM-UHFFFAOYSA-N	465.597	2.430	0	40	JEAB	
O=C(c1ccccc1CN1CCOCC1)N1CC[C@@]2(C1)CN(c1ccc(F)cc1)C(=O)CO2	257278028	OALYGKFMSAXUME-RUZDIDTESA-N	453.514	2.306	0	40	JEAB	
COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)C[C@H]23)cc1	257336537	YOWJDFJAFQQORZ-TXTKFYIRSA-N	463.538	2.140	0	40	JEAB	
NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)CC1	408527423	DMECEFJUAFDLKG-UHFFFAOYSA-N	477.970	2.194	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)c(C)c1	408550805	FFFZRDCEAUYEJE-QGZVFWFLSA-N	465.597	2.299	0	40	JEAB	
O[C@@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCCN3CCOCC3)c2)C1	585281883	RYXWFEGKTQPQAJ-RUZDIDTESA-N	460.546	2.179	0	40	JEAB	
Cc1cccc(OC[C@@]2(O)CN(Cc3ccc(OCCN4C(=O)NC(C)(C)C4=O)cc3)CC[C@@H]2O)c1	585281954	VNDNZUKZXHKSLW-HOFKKMOUSA-N	497.592	2.081	0	40	JEAB	
Cc1cnc(NC(=O)CN2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)s1	2037879382	SNDFUMYMZURINC-VWLOTQADSA-N	497.621	2.357	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1ccccc1F	1867183	JOGMLVQCBBZDLY-OAQYLSRUSA-N	476.386	2.058	0	40	JEAB	
CCOC(=O)[C@@](NNS(=O)(=O)c1ccc(C)cc1)(NC(=O)c1ccccc1)C(F)(F)F	3103157	QJYWBLNSHWHECQ-SFHVURJKSA-N	459.446	2.030	0	40	JEAB	
CCc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc(=O)oc2c1	3362383	OKQNSTIAGCTNDV-UHFFFAOYSA-N	458.492	2.336	0	40	JEAB	
O=S(=O)(c1ccc(N2CCCCC2)c(NC(=S)NC[C@H]2CCCO2)c1)N1CCOCC1	8718947	CREWELUWBHCXPT-QGZVFWFLSA-N	468.645	2.163	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc(OC)c1	8764761	GLGDSYXVVNBOGI-LOCCHRAXSA-N	450.447	2.358	0	40	JEAB	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1	8815669	FCZPGHDXQKHFKF-QFIPXVFZSA-N	472.567	2.273	0	40	JEAB	
COc1cc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3ccc(C)cc3C)C2)ccc1OCC(N)=O	9130109	YVFZVRSDMRMQMK-QHCPKHFHSA-N	455.467	2.153	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)c(C(=O)OC)c1C	9305427	RREQSZXHNHXPBE-UHFFFAOYSA-N	453.561	2.384	0	40	JEAB	
Cc1cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](C)O)c(C)n1Cc1ccco1	9455225	CWEHEXDMSHETOH-ZHRRBRCNSA-N	492.525	2.339	0	40	JEAB	
CC[C@@H]1c2ccsc2CCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9596548	QKHBVIHMOKWZQX-GOSISDBHSA-N	456.611	2.467	0	40	JEAB	
CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(OC)cc2)C(=O)C1=O	9599699	JWSJCSXHHVUMBM-QFIPXVFZSA-N	464.522	2.072	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1	11360061	BXEDFPUJSQAHTG-UHFFFAOYSA-N	456.520	2.231	0	40	JEAB	
O=C(Cc1csc(NC(=O)N2CCN(c3ccccn3)CC2)n1)NCc1ccc2c(c1)OCO2	12162068	WFQDMVVTKDSPFT-UHFFFAOYSA-N	480.550	2.480	0	40	JEAB	
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@H]3[C@H](C[C@@H](C)[C@H]12)OC(=O)[C@@H]3CN1CCCCCC1	12296192	GZVMKFUJYSPWJA-MQJYHWIPSA-N	465.587	2.311	0	40	JEAB	biogenic
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1ccc(NC(C)=O)cc1	12530260	FKBZLDFGUUWLQA-QFIPXVFZSA-N	498.561	2.187	0	40	JEAB	biogenic,in-vitro
CNC(=O)[C@@H]1CN(CC(=O)Nc2ccccc2I)c2ccccc2O1	12554550	DUOFRCXRHBCAOG-INIZCTEOSA-N	451.264	2.243	0	40	JEAB	
COc1ccc(CNC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1OC	12603846	UFNZJEILPPWLES-UHFFFAOYSA-N	494.541	2.491	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1	12781383	UAHOJVCBMPLDPM-HXUWFJFHSA-N	454.552	2.433	0	40	JEAB	
O=C(CSc1nnc(-c2ccccc2)o1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12883234	RXPFBMONADZOPT-LJQANCHMSA-N	466.519	2.340	0	40	JEAB	
COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4sccc4C(N)=O)C3=O)ccc2c1	12904943	LWHXUVKMBCNJHU-JOCHJYFZSA-N	452.492	2.415	0	40	JEAB	
CC(C)[C@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503305	CBQNLVCRSRDIEH-DENIHFKCSA-N	465.616	2.056	0	40	JEAB	
COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)c1OC	13565542	FXNXLQNZMTZFEX-NRFANRHFSA-N	459.587	2.439	0	40	JEAB	
O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2c[nH]c3ccccc23)CC1)c1c[nH]c2ccccc12	17117771	SWOWEAIATCBEQR-UHFFFAOYSA-N	488.500	2.334	0	40	JEAB	
COc1ccc(-n2c(SCC(=O)N3CCOCC3)nc3sc4c(c3c2=O)CCN(C)C4)cc1	20461451	WYYKVZXKGDBZKT-UHFFFAOYSA-N	486.619	2.395	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)c1	22509412	ZECURNGMDSWSDR-UHFFFAOYSA-N	460.508	2.438	0	40	JEAB	
CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1ccccc1N1CCOCC1	24191652	QNMIJUJQADVVFQ-QFIPXVFZSA-N	470.595	2.245	0	40	JEAB	
CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1S(N)(=O)=O	32912270	ZFYOOCYGJXOQEW-UHFFFAOYSA-N	477.564	2.193	0	40	JEAB	
C[C@H](c1ccc(F)c(F)c1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	40040212	OPGQYVTUQIAZMA-MRXNPFEDSA-N	495.548	2.262	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2C)CC1	44803314	HMZUJNFSIXFANS-UHFFFAOYSA-N	474.583	2.097	0	40	JEAB	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCCN1CCOCC1	96113980	FPXDXVLTMXGCCC-UHFFFAOYSA-N	471.561	2.413	0	40	JEAB	biogenic
Cc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3cccc(F)c3)C(=O)[C@H]24)no1	100436367	JFMFMEOCQHOOTO-JPOOERKISA-N	468.485	2.331	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@H]32)cc1OC	101169740	COCYBWVCJDIOMQ-QZTJIDSGSA-N	461.837	2.428	0	40	JEAB	
COc1cccc(C(=O)N2CCCC[C@H]3CN(CC(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)C[C@H]32)c1OC	257223800	DYYBKRAPXCZLCS-HRAATJIYSA-N	493.564	2.439	0	40	JEAB	
CCOC(=O)COc1c(I)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OC	409008203	WJUYPPRBIYOGHU-GHXNOFRVSA-N	490.319	2.319	0	40	JEAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1	409411704	KFYZTNNGKGQNIF-UHFFFAOYSA-N	495.608	2.195	0	40	JEAB	
Cc1cccnc1NC(=O)CCC(=O)N1CCO[C@]2(CC=CCc3ccccc3OCCNC2=O)C1	2037885011	PNSZCNJQBVLUHQ-HHHXNRCGSA-N	492.576	2.404	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc(Cl)c(OC)cc2oc1=O)C(=O)O	2118720	QVDPMQVYJQGFDF-DGIBIBHMSA-N	452.891	2.038	0	40	JEAB	biogenic
O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(C(=O)c2ccco2)CC1	4791805	SHNAZOUXHIVELW-UHFFFAOYSA-N	472.501	2.124	0	40	JEAB	
O=S(=O)(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12)c1cccs1	5433868	PLZMACAMHSKCCI-WRFANHODSA-N	450.567	2.192	0	40	JEAB	biogenic,in-vitro
COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	6237858	FKSSSKXNNNGWPQ-YMFQVDJJSA-N	450.516	2.425	0	40	JEAB	
O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)NCC(=O)Nc1ccc(F)c(F)c1F	8725988	BXFISBMWSGTRPZ-UHFFFAOYSA-N	488.513	2.130	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)NC(=O)N[C@H]1C	8987034	SWUWGKOKPDXOHN-AWEZNQCLSA-N	479.489	2.278	0	40	JEAB	
COC(=O)C1=NN(c2ccccc2OC)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	9042087	FWPHJCTZBHWGFM-DOTOQJQBSA-N	458.268	2.365	0	40	JEAB	
COc1ccc(-c2cc3ncn(CC(=O)N(C4CC4)[C@H]4CCS(=O)(=O)C4)c(=O)c3s2)cc1	9154306	WJASOJUYZDDTCE-INIZCTEOSA-N	473.576	2.312	0	40	JEAB	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1	9331539	JFHJRJJBNQFMKS-IAYYMHMVSA-N	454.571	2.284	0	40	JEAB	biogenic
COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1OC	9973431	MZSORZYQGGBYBB-VZUCSPMQSA-N	462.524	2.385	0	40	JEAB	
C[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	10913812	QWEYWABKULZRIS-INIZCTEOSA-N	498.561	2.211	0	40	JEAB	
CC[C@@H](C)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1	11852646	LCTHQELEZMTRTA-XAFLVWMDSA-N	479.526	2.235	0	40	JEAB	
COc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)c1	12644760	YWNIKJWUTKTRQH-UHFFFAOYSA-N	465.514	2.245	0	40	JEAB	
CN(c1ccc(-c2csc(NC(=O)CCn3[nH]c(=O)c4ccccc4c3=O)n2)cc1)S(C)(=O)=O	12922515	JVIRSWICTPNCFY-UHFFFAOYSA-N	499.574	2.238	0	40	JEAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N1CC(=O)Nc2ccccc21	12927030	ZXEYJEJGDNCSRW-INIZCTEOSA-N	471.535	2.004	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CCCN(c2cnccn2)C1	12949239	ALVIIWGRQRGALJ-GOSISDBHSA-N	489.598	2.140	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccc(-n3nc(C)c(C)c3C)nn2)CC1	13009399	AXPYKGRGUPXLME-UHFFFAOYSA-N	456.572	2.415	0	40	JEAB	
CS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)CC1	14810830	OCKNNFNVIBYUIQ-UHFFFAOYSA-N	477.514	2.231	0	40	JEAB	
CCN(C(=O)COC(=O)c1ccccc1SCc1cc(C)no1)[C@H]1CCS(=O)(=O)C1	15512949	GZJARCJKXPFEMB-HNNXBMFYSA-N	452.554	2.468	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1ccc3c(=O)n4c(nc3c1)CCC4)CC2	18553364	NHTFCTARZAMXTI-UHFFFAOYSA-N	463.490	2.102	0	40	JEAB	
COc1ccc(-c2coc3cc(OCCN4CCN(CCO)CC4)ccc3c2=O)cc1OC	20624017	WTDWFHKEWJKIMX-UHFFFAOYSA-N	454.523	2.466	0	40	JEAB	biogenic
COCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	20756628	XNWKQKJBUVKJBT-RRHHDSEZSA-N	472.545	2.476	0	40	JEAB	biogenic
Cc1cccc(C)c1OCC(=O)O[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	21604665	FFZTZOCHOJDZHG-LJQANCHMSA-N	460.552	2.147	0	40	JEAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)cc1	32848184	SOODMZFPCVAVCN-HDICACEKSA-N	493.651	2.332	0	40	JEAB	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1NC(=O)CSc1nncn1C	36393184	PIWQXFCZXPIBEM-UHFFFAOYSA-N	488.595	2.357	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)Oc2ccc(Cl)cc21	38851389	JRIDLJLUADMDMF-IBGZPJMESA-N	453.923	2.355	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCn2c(C)csc2=O)ccc1C	39976055	YRPHZBBAKABHRA-UHFFFAOYSA-N	469.585	2.129	0	40	JEAB	
CC[C@H](C)n1c(=O)c2ccccc2n(CC(=O)N2CCN(c3ccccc3OC)CC2)c1=O	44840010	AUVOFLLVYXWZFX-SFHVURJKSA-N	450.539	2.492	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N[C@@H]4CCc5ccccc54)c(=O)c3s2)C1	67226380	FNIAUSLCKQCOJO-FUHWJXTLSA-N	480.594	2.009	0	40	JEAB	
COC(=O)C[C@@H](NC(=O)C(=O)Nc1ccc(C(N)=O)cc1C)c1ccc(Br)cc1	78517605	ZFZFESLBPVFNIJ-MRXNPFEDSA-N	462.300	2.216	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@@H]31	100901961	SIKJFPYAWOXDLM-PBEUZJTRSA-N	472.544	2.090	0	40	JEAB	
O=C(NCC1CCN(C(=O)c2ccccc2F)CC1)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2	101429574	XVRAXFDBCNQOJZ-UHFFFAOYSA-N	478.524	2.268	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222866591	KMKOZRPANJSWIX-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1OC	222875348	XCIDEPCOBNLPCO-UHFFFAOYSA-N	460.512	2.033	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223212297	ITRIXBWJPDTQPM-IBGZPJMESA-N	453.511	2.284	0	40	JEAB	
CC(=O)N[C@@]12CN(CC(=O)NCCc3nc4ccccc4[nH]3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2	257209571	BQXBEGKEQOBRRA-ZFWHIUCFSA-N	474.609	2.105	0	40	JEAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OCC(=O)O	409209697	HWRGNCDBKAEMJS-VIZOYTHASA-N	477.832	2.483	0	40	JEAB	
CCc1ccc2c(c1)[C@H](CCNC(=O)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F)C(=O)N2	1586295839	YUOQTBWPZWXDQM-NPPFBWRTSA-N	453.514	2.135	0	40	JEAB	
COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)c4cnoc4C)C[C@@H]2CO3)c1	1772594664	GYHLAGLJSVOBED-LJQANCHMSA-N	498.561	2.365	0	40	JEAB	
CC(=O)c1ccc(-n2c(=O)[nH]c(=O)c3c(N)c(C(=O)c4ccc5c(c4)NC(=O)CO5)sc32)cc1	2638286	HLZNDSMLGRQYIL-UHFFFAOYSA-N	476.470	2.087	0	40	JEAB	
O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)N[C@H]1CCS(=O)(=O)C1	8684925	NVVVPFFPUVMEQF-AWEZNQCLSA-N	457.430	2.304	0	40	JEAB	
Cn1c(=O)c2[nH]c(N3CCN(C(=S)Nc4ccc(Oc5ccccc5)cc4)CC3)nc2n(C)c1=O	8775183	JVEAGOKEXWAEDG-UHFFFAOYSA-N	491.577	2.272	0	40	JEAB	
Cc1cc(=O)n2nc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)sc2n1	9207182	OQIOLJVOMMOAON-UHFFFAOYSA-N	459.532	2.308	0	40	JEAB	
CN(C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)[C@@H]1CCCc2ccccc21	9349365	HDCVJWFGTUIDTK-OAQYLSRUSA-N	471.579	2.485	0	40	JEAB	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O[C@@H](C(=O)N1CCCC1)c1ccccc1	9549996	CXXMYPAODDODAY-OAQYLSRUSA-N	457.552	2.313	0	40	JEAB	
C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1C	9615165	FXNXQFSIDUWZJA-CYBMUJFWSA-N	497.556	2.366	0	40	JEAB	
CCC(=O)N(c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1)C1CC1	9831853	CQNGJNNXNKIFFE-UHFFFAOYSA-N	495.652	2.069	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCC(=O)OCc2csc(COc3ccc(Cl)cc3)n2)n(C)c1=O	10425462	WWTGUDQBMXNBFU-UHFFFAOYSA-N	489.941	2.256	0	40	JEAB	
CCCc1nc(SCC(=O)Nc2ccc(Br)cc2)c2c(=O)n(C)c(=O)n(C)c2n1	11758087	OTXXUQXUBVCLOY-UHFFFAOYSA-N	478.372	2.473	0	40	JEAB	
O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@H]1OCCN1C(=O)c1ccc(Cl)cc1	12080710	CVFOFJPSGJESOU-HXUWFJFHSA-N	454.914	2.095	0	40	JEAB	
COC(=O)CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1	12557048	KMDLOCMYJLYKPC-UHFFFAOYSA-N	450.897	2.121	0	40	JEAB	
O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	12797052	BDBRVQCRJGKSBO-WIYYLYMNSA-N	487.509	2.214	0	40	JEAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1	13133913	KLJZHNCXZNGWSL-AWEZNQCLSA-N	460.508	2.038	0	40	JEAB	
COc1ccc(OC)c(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)c1	13565583	YBWIWLQSAZLQFB-HSZRJFAPSA-N	467.566	2.480	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)N1CCn2c1nc1ccccc12)C(=O)O	13592425	MIKFUZQYDKCDIJ-GJZGRUSLSA-N	465.601	2.010	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)COc2ccc(F)cc2Br)c(=O)[nH]c1=O	14167147	PWHZPPTXXLMQCI-UHFFFAOYSA-N	457.300	2.252	0	40	JEAB	
CCCOc1ccc(OCCn2c(=O)c(=O)n(CC)c3ccc(S(=O)(=O)N(C)C)cc32)cc1	14242698	YWZXGZFIMGATDZ-UHFFFAOYSA-N	475.567	2.301	0	40	JEAB	
COc1ccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)NC(C)C	18047275	QBGJLYYRRPKPRR-HXUWFJFHSA-N	479.574	2.324	0	40	JEAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc(C(=O)OC)c1	20898482	UMJFKNUAMDUZDZ-UHFFFAOYSA-N	474.535	2.440	0	40	JEAB	
CCN(c1cc(OC)c(OC)cc1C(=O)NCc1ccc(OC)c(OC)c1)S(C)(=O)=O	22252416	YSUITHFGYDUZJS-UHFFFAOYSA-N	452.529	2.437	0	40	JEAB	
C[C@H]1CN(Cc2csc(NC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)n2)C[C@H](C)O1	28939953	ZELZKISHZBDFOY-HOTGVXAUSA-N	479.628	2.187	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CN2CCCN(S(C)(=O)=O)CC2)c2c[nH]c3ccccc23)cc1	30703510	SOUUQCAEUIGHPK-QFIPXVFZSA-N	484.622	2.392	0	40	JEAB	
O=C(Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21)NCc1ccco1	32615682	IBPMJRUDVSXEDP-UHFFFAOYSA-N	451.508	2.266	0	40	JEAB	
CCN(CC)c1nc2ccccc2n(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)c1=O	32859714	FHQNQXDIDJBIEU-UHFFFAOYSA-N	487.582	2.140	0	40	JEAB	
C[C@@H](NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCO2	39972323	HWRTYBDLOBBJGT-CYBMUJFWSA-N	477.311	2.371	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(-c3ccco3)on2)CC1	56936069	KJAXRGHWJXDWRT-INIZCTEOSA-N	459.528	2.070	0	40	JEAB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1Cl	100036758	LLFGILDSZQTGDY-MOPGFXCFSA-N	455.858	2.352	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCCC[C@H]1CC	102188680	QHQSFBHEFQCLII-MRXNPFEDSA-N	450.532	2.214	0	40	JEAB	
COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@H]34)[C@@H]2C1=O	170612634	GJLOWAWALOHASH-RJBNGGMNSA-N	462.574	2.144	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222553527	HCGSVDVQMSLKPP-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223653800	PPGKVWBFMRFEJT-GOSISDBHSA-N	491.610	2.332	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)cc1C(=O)N1CCOCC1	224144797	YISGHMNRQWJWNW-UHFFFAOYSA-N	468.959	2.487	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224174187	CIVRBJKWXDAGBO-HXUWFJFHSA-N	471.579	2.473	0	40	JEAB	
CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(OC)cc1)S(C)(=O)=O	224746828	BGMZKAYFLPVVFQ-QHCPKHFHSA-N	475.611	2.388	0	40	JEAB	
Cc1cc(O)c2c3c1C(=O)[C@H]1c4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)O5)[C@@]3(COC2=O)[C@H]1O	230141259	GAFJDGLSFUKNRZ-LREARKGRSA-N	460.394	2.217	0	40	JEAB	biogenic,in-vitro
C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CN3CCOCC3)C[C@H]21	257242455	ICOPBJHFAQEWCL-RYCFVGSHSA-N	458.555	2.474	0	40	JEAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cccnc4)c(=O)n32)cc1OCC	408938705	RZINSMVKXCKOSY-TUJQNWBVSA-N	465.531	2.211	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@](O)(COc2ccc(C)cc2)C1	585282359	IFVQIBBAUFPLGB-HHHXNRCGSA-N	485.600	2.440	0	40	JEAB	
CN1CCC2(CCCCN(C(=O)c3cccc4[nH]ccc34)CC[C@H](O)[C@H](O)COC2=O)CC1	643580758	PWWGUOXVFVHNHN-FCHUYYIVSA-N	457.571	2.161	0	40	JEAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O	2616902	VLOCKSXWVUZUBN-CJAUYULYSA-N	498.605	2.173	0	40	JEAB	
Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCCN(C)C)cc2c1	6300306	AOFXZWFQMKVMLE-UHFFFAOYSA-N	473.687	2.495	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)C1=O	8729091	QENQSSWWSLYQEN-SANMLTNESA-N	493.564	2.017	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	9189941	VLHOBYQKDCXNSK-AREMUKBSSA-N	475.476	2.401	0	40	JEAB	
O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	9319881	DBEAGUMDCDUPIM-HNNXBMFYSA-N	480.564	2.412	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H](c1ccc(F)cc1)c1nccn1C	9377412	FFIFIOFWJLYOAN-OAQYLSRUSA-N	472.542	2.408	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)Nc1nccs1	9382090	CGBZFAWFYZNTMW-UHFFFAOYSA-N	475.943	2.075	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(-c3cccs3)nc2n(C)c1=O	9411537	LQDYNCMCBKHEGK-UHFFFAOYSA-N	497.558	2.258	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c(=O)n(C)c1=O	9491481	QLXSEUFGXMPKDS-CYBMUJFWSA-N	490.611	2.013	0	40	JEAB	
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCC(=O)Nc1ccc(F)cc1	9588167	XZJXZERUQHUSSP-UHFFFAOYSA-N	460.465	2.376	0	40	JEAB	
CC(C)Cn1nc(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c2ccccc2c1=O	9637133	OFUQNFWPPNCEOU-JOCHJYFZSA-N	476.533	2.319	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1	9845973	GWKAOKFHZCBWBX-UHFFFAOYSA-N	469.585	2.130	0	40	JEAB	
O=c1cccc2n1C[C@H]1C[C@@H]2CN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)NCc2ccco2)C1	12602573	BEEFYJMBSPGCKK-BIRZXAFVSA-N	481.666	2.235	0	40	JEAB	biogenic,in-vitro
CCCCN(C(=O)CNc1cccc(C(=O)N(C)C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12607302	ZWVLYXJWBSSVMT-UHFFFAOYSA-N	492.580	2.114	0	40	JEAB	
O=C(NC1CC1)[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	12764987	XVZTXYOTKZBSAO-HXUWFJFHSA-N	453.486	2.430	0	40	JEAB	
CCCN(C(=O)Cc1ccc(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12822047	UOZFWFKENCFNET-UHFFFAOYSA-N	452.511	2.170	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OCCCO4)CC2)cc1	13097996	QVINURVIKKVTHB-ONNFQVAWSA-N	458.536	2.403	0	40	JEAB	
COC(=O)CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O	14067351	CTOCVBOQWSYMCD-CQSZACIVSA-N	469.519	2.485	0	40	JEAB	
CN(C(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)[C@@H]1CCS(=O)(=O)C1	14187527	RBNRDIFJFGSTNO-OAHLLOKOSA-N	474.963	2.217	0	40	JEAB	
COC(=O)CCCNC(=S)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	15518679	XQIJYILHGPQFIX-UHFFFAOYSA-N	454.401	2.127	0	40	JEAB	
COCCN(CCOC)C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1	15910792	ZDTGGQKBPJNGSC-UHFFFAOYSA-N	478.567	2.098	0	40	JEAB	
O=C(CCCc1nc(-c2ccccc2)no1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	16230957	HPWHXNHOPTVDJW-UHFFFAOYSA-N	498.561	2.364	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1	17169750	IEYHJHCWCRVGNM-FQEVSTJZSA-N	474.466	2.095	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCc2cccnc2)Oc2ccccc21	20453119	ARFBJUALJXCCDK-OAQYLSRUSA-N	466.519	2.177	0	40	JEAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1nc(-c2ccco2)nc2ccccc12	22188909	PFPUBNABUCUYCH-OAHLLOKOSA-N	488.591	2.134	0	40	JEAB	
COc1ccc(CCNC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1OC	22249246	VXIQYFFSNBXITA-UHFFFAOYSA-N	498.985	2.116	0	40	JEAB	
COc1ccccc1C[C@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O	25776881	MVXQGSQWSQBYPX-GCTXXEFPSA-N	498.605	2.124	0	40	JEAB	
O=C(Cn1nc(O)c2ccccc2c1=O)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O	28843421	WFFLOYLDXLSEGK-BOPFTXTBSA-N	468.466	2.094	0	40	JEAB	
CN(CC(=O)NCc1ccccc1OC(F)(F)F)S(=O)(=O)c1ccc2c(c1)OCCO2	32848178	QFEHYJUVYWQFED-UHFFFAOYSA-N	460.430	2.293	0	40	JEAB	
CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccs4)c(=O)n2C3)CC1	35415757	BZHXWLXDPNUZFR-DLBZAZTESA-N	476.624	2.141	0	40	JEAB	biogenic,in-vitro
COc1ccc(OCCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	36081885	BIQGOBCGKAQJBD-VQTJNVASSA-N	450.944	2.242	0	40	JEAB	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)O	36372399	VWQWXZAWFPZJDA-NFNAREHTSA-N	462.539	2.197	0	40	JEAB	
CCN1C(=O)/C(=C/c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)NC1=S	39556620	UMRYCBAHLNJCAD-NVNXTCNLSA-N	465.373	2.244	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2cccc([C@]3(C)NC(=O)NC3=O)c2)cc1	40117786	MOPQICQJVVCBDA-XXBNENTESA-N	472.567	2.381	0	40	JEAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1	57531032	JJSQIIJFUWSRKA-FQEVSTJZSA-N	482.541	2.363	0	40	JEAB	
O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1	63439865	ZYGJGULOOYJTOA-UHFFFAOYSA-N	497.599	2.485	0	40	JEAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)C2=O)cc1	96551199	FFTJZQJGLPYLEG-HJQKAEDSSA-N	461.565	2.302	0	40	JEAB	
Cc1cc(O)c2c3c1C(=O)[C@H]1c4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)OC5)[C@@]3(COC2=O)[C@H]1O	105556839	GGZMDZYQIKVYHO-LZECLLPCSA-N	474.421	2.355	0	40	JEAB	biogenic,in-vitro
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)c2ccccc2O1	222649115	YPXIQMYYNDNXAV-OAQYLSRUSA-N	474.535	2.254	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223519127	QTLOYSRYNHDGNK-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1cccnn1	257262555	LLWZSNHCJLCMSV-NGSHPTGOSA-N	477.540	2.117	0	40	JEAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	408548092	DGQCLAUXTHIOPD-CXUHLZMHSA-N	473.869	2.432	0	40	JEAB	
COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c1O[C@H](C)C(=O)O	409245109	NNZGIXYREJEGAM-RQNDZEIBSA-N	453.451	2.387	0	40	JEAB	
O=C(CSc1nnnn1Cc1ccccc1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	8777523	PCAUXKPMLSTQRT-LJQANCHMSA-N	457.581	2.029	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)C1=O	8860887	HNYQLXIPBSURDD-HSZRJFAPSA-N	473.518	2.406	0	40	JEAB	
COCCN(C(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O)[C@@H]1CCS(=O)(=O)C1	9155603	IQDUCQHJXJMTMQ-QGZVFWFLSA-N	475.592	2.096	0	40	JEAB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)o1	9396752	GYKRECVNQXWVQK-LNENJAERSA-N	469.519	2.300	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@@]1(C3)C(=O)NC(=O)N(CC(C)C)C1=O	9453413	ILUFYXQHIHGYCH-HRFSGMKKSA-N	485.544	2.384	0	40	JEAB	
COc1ccc(CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1	9491030	NTOSVYOXMUCENN-UHFFFAOYSA-N	495.985	2.009	0	40	JEAB	
O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc2c(c1)OCCO2	9674802	VCFSOYMWYOLMHF-MSOLQXFVSA-N	486.282	2.152	0	40	JEAB	
O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1	9701981	PDKMAXJIONELIM-GJZGRUSLSA-N	475.596	2.001	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	10217603	SASAAIUDXVJGPR-AWEZNQCLSA-N	477.514	2.099	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1	10537204	XJPQIJCOFIEKGR-UHFFFAOYSA-N	450.904	2.336	0	40	JEAB	
COc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)cc1OC	12310220	HBJCIXQSWJDSGN-UHFFFAOYSA-N	473.537	2.427	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1	12528381	WSGMKPJJIAPACZ-UHFFFAOYSA-N	488.566	2.291	0	40	JEAB	
COc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)Nc1ccc(C)cc1	12630787	AJJLDGWVBXPQPM-KRWDZBQOSA-N	452.554	2.064	0	40	JEAB	
Cn1nc(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c2ccccc2c1=O	12682618	PMTQDOMXUAHXNF-UHFFFAOYSA-N	453.458	2.074	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)[C@@H]2CC(=O)N(c3ccccc3[C@@H](C)CC)C2)c(=O)[nH]c1=O	12881886	DNIPGGQRWMVINR-ZWKOTPCHSA-N	499.612	2.465	0	40	JEAB	
CC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(OC)cc1	13502873	VVZMJOBDXBKZNC-IFMALSPDSA-N	489.594	2.081	0	40	JEAB	
O=C(N[C@@H](CN1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1	23865572	NVSRYUDLKLOZIY-FQEVSTJZSA-N	463.625	2.339	0	40	JEAB	
O=C(COc1ccc2c(c1)CCC(=O)N2)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1	25456462	MNJHSTWLCHQIBI-UHFFFAOYSA-N	457.430	2.429	0	40	JEAB	
CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H]2CS[C@@H](Cc3ccc(F)cc3)C(=O)N2)cc1	25609643	MBOVOJUANFTFBO-SFTDATJTSA-N	493.626	2.113	0	40	JEAB	
COC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1	26117140	UOVUCAZMLFRFSX-UHFFFAOYSA-N	450.538	2.468	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	26913102	IGLZGVJURSUPLE-UHFFFAOYSA-N	450.513	2.091	0	40	JEAB	
COc1cc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)ccc1OC(C)=O	27021026	CJSZMSUBRRKVNM-LTUPMRBCSA-N	451.460	2.145	0	40	JEAB	
CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)Oc2ccccc21	30942452	FZJVKXYSQNGPJI-KKSFZXQISA-N	473.551	2.151	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)cc1	34798103	DNQVIOJNCNLERP-QFIPXVFZSA-N	468.579	2.453	0	40	JEAB	
CCc1cccc(C)c1NC(=O)Cn1cnc2nc(N3CCC(C(=O)NC)CC3)sc2c1=O	48989380	DXHSLSAYBHSIHU-UHFFFAOYSA-N	468.583	2.325	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2CCc2ccccc2)n(C)c1=O	57010984	CPSHQFAMBIFSKM-UHFFFAOYSA-N	476.556	2.138	0	40	JEAB	
CCOc1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCCCC2)ccc1OCc1cccnc1	71892549	GREYUUHMKHSPRL-LEWJYISDSA-N	473.595	2.441	0	40	JEAB	
CNS(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)cc1	96930737	ZNZQSNBNELKOKB-RVDMUPIBSA-N	451.551	2.123	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cccc(NS(C)(=O)=O)c1	216341527	FZOCSFPJDPEMBH-UHFFFAOYSA-N	453.542	2.104	0	40	JEAB	
CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	217611622	BHTSHVJHWUBXDJ-JILIKOQDSA-N	485.587	2.414	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)NC)ccc3C)CC2)cc1	222577225	BBRSRUGYRQBQAF-UHFFFAOYSA-N	495.623	2.341	0	40	JEAB	
CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCCSc2nc(-c3ccccc3)n[nH]2)c1	223015922	VFZUPEZYFMZBEH-UHFFFAOYSA-N	461.569	2.301	0	40	JEAB	
Cn1c(=O)oc2cc(S(=O)(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc21	223030293	MEUOZIAWZWQRCI-QHCPKHFHSA-N	493.541	2.447	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1	223891933	HMIDYTZQJNEBQO-MRXNPFEDSA-N	498.652	2.416	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc(C(=O)OC)c1	224840654	DCIOCEMLSJTYEJ-LLVKDONJSA-N	470.450	2.331	0	40	JEAB	
C[C@@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1	408574789	DHSAQZJRNLXAAW-HUUCEWRRSA-N	490.354	2.317	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)cc1	408578776	MDGMQSLCJRYMCF-LJQANCHMSA-N	491.548	2.469	0	40	JEAB	
COCCN(C)CCCn1c(-c2cn(C)c3ccccc23)nnc1N1CCN(C(=O)OC)CC1	1619874069	JDJIWAYOWJSBLL-UHFFFAOYSA-N	469.590	2.294	0	40	JEAB	
NC(=O)C1CCN(C(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1	1096328	COAJCUNRVNBWIO-UHFFFAOYSA-N	480.384	2.368	0	40	JEAB	
O=C(CN(Cc1cccnc1)C(=O)Cn1nnc2ccccc21)Nc1ccc(N2CCOCC2)cc1	1418889	SCJJRBRFEHVJCG-UHFFFAOYSA-N	485.548	2.330	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	1782018	CSPRGWWRNRXUMD-BHSBJAHRSA-N	496.516	2.401	0	40	JEAB	
O=C1COc2ccc(C(=O)COC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)cc2N1	3237718	VNKMCFGPMMAOKV-UHFFFAOYSA-N	458.492	2.232	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nnc1-c1ccco1	3405652	YBVQXQSLWPCFAR-UHFFFAOYSA-N	475.596	2.492	0	40	JEAB	
Cc1nn(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(C)c1S(=O)(=O)N1CCCCC1	8985658	OINCIRLUVMBFPS-HNNXBMFYSA-N	459.572	2.438	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(=O)Nc1ccc(F)c(F)c1	9169074	ZXWROOVPGJFZQV-INIZCTEOSA-N	475.514	2.259	0	40	JEAB	
O=c1cc(CNc2cccc(S(=O)(=O)N3CCOCC3)c2)nc2ccc(Br)cn12	9208521	AGQIKKWXJVVQCD-UHFFFAOYSA-N	479.356	2.090	0	40	JEAB	
COc1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cc1S(=O)(=O)N1CCOCC1	9257112	ZSHLLFFKOXYKIK-UHFFFAOYSA-N	473.551	2.091	0	40	JEAB	
CSCC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C	9396672	ISLYDKQQVWLBNO-HNNXBMFYSA-N	459.524	2.438	0	40	JEAB	
CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(N2CCCC2=O)cc1	9416748	WYPXNJWGBNSXLE-LJQANCHMSA-N	486.619	2.290	0	40	JEAB	
CCOc1ccc(CNC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC	9519419	YAQGBRVTNSDNIW-UHFFFAOYSA-N	479.533	2.407	0	40	JEAB	
CCN1CCN(c2ccc(NC(=O)CN3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)CC1	9866855	KANWQJKDDQYSQC-UHFFFAOYSA-N	499.681	2.472	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccc(Cl)cc1)N(C)C	11997795	QMSMAENIOTYTAK-GOSISDBHSA-N	486.015	2.296	0	40	JEAB	
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1	12635272	MLKWFSOBTQEPNA-UHFFFAOYSA-N	458.602	2.261	0	40	JEAB	
CCN1CCC[C@@H]1CNC(=O)[C@@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(C)C	12891773	BOWHEKQBQVVVER-ZHRRBRCNSA-N	470.570	2.105	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1	12940176	OAQPVSJKKNVTTH-IRLDBZIGSA-N	476.620	2.364	0	40	JEAB	
COc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CN2C(=O)COc3ccccc32)cc1	13086368	ZEUBRHBUXTYXOD-UHFFFAOYSA-N	463.490	2.359	0	40	JEAB	
COCCNC(=O)[C@@H](c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21	13150772	JHEHRJKMZZRIFH-XMMPIXPASA-N	458.522	2.359	0	40	JEAB	
O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)NCCc1c[nH]c2ccccc12	13629632	BJAGHNWIGCRLRX-FQEVSTJZSA-N	482.606	2.434	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1	13677433	JKYQJGUBGVCLHA-INIZCTEOSA-N	490.534	2.308	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)c1	14019416	MRRZAPUEHOBVFE-OSPHWJPCSA-N	490.626	2.290	0	40	JEAB	
CCC(=O)N(c1nnc(SCC(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)s1)C1CC1	14242543	MEQALBQTLZWINN-LLVKDONJSA-N	469.614	2.060	0	40	JEAB	
CC[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(=O)Nc1cc(C)on1	14246364	JGIYDBYCDTUQPK-GOSISDBHSA-N	465.528	2.353	0	40	JEAB	
O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	15517165	FHLFEXCSXWVIIT-QGZVFWFLSA-N	459.476	2.313	0	40	JEAB	
COc1cccc(OC)c1C(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1	15779800	UBXDGPGWNSNMPI-UHFFFAOYSA-N	499.589	2.076	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CSc2c(C(C)C)cnc3c2c(=O)n(C)c(=O)n3C)cc1	15883485	QTMOJQFYQPNKNV-UHFFFAOYSA-N	456.524	2.273	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1	16804244	VHHQQKGKTJLNRX-OAQYLSRUSA-N	486.506	2.143	0	40	JEAB	
CCOc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)cnc32)cc1	16843418	RITWLOVNLHDHCJ-UHFFFAOYSA-N	475.465	2.491	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)c(F)cc1F	22901344	MUHYUCFGSALTHE-UHFFFAOYSA-N	470.450	2.172	0	40	JEAB	
Cc1nn(C)c(C)c1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	30595680	GGCITMMDUSFTSG-OAHLLOKOSA-N	473.521	2.389	0	40	JEAB	
Cc1cc(C)n2ncc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)c2n1	32794779	WSEOHXVWOKHMOY-UHFFFAOYSA-N	484.401	2.317	0	40	JEAB	
CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1	32966981	RMTGDAYAEOMBBD-VWNXMTODSA-N	451.567	2.373	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC	35806533	MWFVGEUONIDNNX-GDNALLQQSA-N	461.518	2.173	0	40	JEAB	biogenic
COC(=O)CC1CCN(C(=O)[C@@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1	95482691	XYJUJDMFAKFEPL-MRXNPFEDSA-N	450.967	2.362	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)CC[C@@H]1NC(=O)N(Cc3ccc4c(c3)OCO4)C1=O)CC2	96220884	PNOMWDZXIDIYHU-SFHVURJKSA-N	481.505	2.218	0	40	JEAB	biogenic
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](C)N(c1ccc(C)cc1)S(C)(=O)=O	216394749	TWTZSCRZXOHMSC-INIZCTEOSA-N	483.612	2.484	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223707184	ZOSDZIAAXOAGSC-AWEZNQCLSA-N	463.943	2.038	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)Cc2c(F)cccc2Cl)cc1	224231365	CWPDYSSURHLXBC-UHFFFAOYSA-N	450.941	2.228	0	40	JEAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)cc1	225515121	PJHJNEGFQAYXIY-UHFFFAOYSA-N	472.508	2.328	0	40	JEAB	
O=C(COc1ccc(Br)cc1/C=c1\sc2ncnn2c1=O)Nc1ccccc1	256055869	XCHYINZPCNGEMN-SXGWCWSVSA-N	457.309	2.479	0	40	JEAB	
CC(=O)N[C@@]12CCN(C(=O)c3cccc(OCCN(C)C)c3)C[C@@H]1[C@@H](c1ccccc1)NC2	257259229	KXKCXFYWSXUUKP-DGWZTRNLSA-N	450.583	2.309	0	40	JEAB	
CC(=O)N[C@H]1CC2(CCN(C(=O)c3cc(COc4ccc(F)cc4)on3)CC2)OC[C@]1(C)O	257276895	NVOODFOVVIXEMF-UNMCSNQZSA-N	461.490	2.044	0	40	JEAB	
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)Oc2ccccc21	408714946	ZADAMUNLAVUGFF-IERDGZPVSA-N	473.551	2.151	0	40	JEAB	
COCC(=O)N1CCCN(C)CCN(C(=O)COc2ccc3c(c2)OCCO3)Cc2ccccc21	643554297	FUNIVTBYNKZTBB-UHFFFAOYSA-N	483.565	2.180	0	40	JEAB	
CC(=O)N1CCC(CC(=O)Nc2ccc3c(c2)NC(=O)CO3)(N2Cc3ccccc3C2=O)CC1	1565524950	ZGEHWNJZZLBRTR-UHFFFAOYSA-N	462.506	2.383	0	40	JEAB	
CN(C)[C@@H]1CC[C@]2([C@H](O)Cn3cccc(C(=O)O)c3=O)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	2037774363	SPDXLMAGXRWBGU-JCPUJQSNSA-N	470.566	2.084	0	40	JEAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C(=O)OC(C)C)[C@H]1c1ccccc1	1830921	HZZZTNSAKLMXEQ-YKRMCXMESA-N	490.581	2.329	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC	3249135	OJZGXXQRSYCCJA-UHFFFAOYSA-N	468.553	2.348	0	40	JEAB	
Cc1ccsc1C(=O)OCC(=O)N1CCN(C(=O)COC(=O)c2sccc2C)CC1	3384101	SQLGEXLLIBFMFE-UHFFFAOYSA-N	450.538	2.111	0	40	JEAB	
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C	3456216	WXVVLHXPHSPWPV-UHFFFAOYSA-N	494.013	2.448	0	40	JEAB	
O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1cc(=O)n2ccsc2n1	9201533	WOUCVOIHJMYKRJ-UHFFFAOYSA-N	461.443	2.187	0	40	JEAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)NC[C@H]1CCCO1	9335522	IALQHZHIVIUMGC-OAHLLOKOSA-N	454.451	2.218	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc(Cl)c1	9539742	FJXWPUPFSHWGQW-UHFFFAOYSA-N	452.916	2.465	0	40	JEAB	
CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C1=O)O[C@@H](C)C2	9691382	RFJBPJNUIZIVFG-QWXGXRTQSA-N	495.532	2.263	0	40	JEAB	
C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc2C1	9787475	AMZRMELOVLTFFP-INIZCTEOSA-N	455.536	2.022	0	40	JEAB	
O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)[C@H]1CCCN1S(=O)(=O)c1cccs1	10187064	LMPHWBCKGOXKLF-CYBMUJFWSA-N	462.509	2.361	0	40	JEAB	
COC(=O)C1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	10542062	MAPHEWAYQGVSGZ-UHFFFAOYSA-N	492.525	2.204	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)c1	10816335	BPGBBNMAPLIDMU-UHFFFAOYSA-N	469.947	2.496	0	40	JEAB	
O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)CC1	12590511	PMDCMGSQUKGUES-MDZDMXLPSA-N	452.599	2.095	0	40	JEAB	
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1ccc(I)cc1	12933404	PJBNCOZSJDTTGA-UHFFFAOYSA-N	461.259	2.302	0	40	JEAB	
CCCNC(=O)CN(C)C(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1Br	13108553	ULIUSVYJNXLSCS-UHFFFAOYSA-N	472.361	2.119	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCN4CCCC4)cc3)c(S)nc2c1	16840285	OGMFWDWQZXMCBX-UHFFFAOYSA-N	466.563	2.346	0	40	JEAB	
COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1	16942257	VTAZGENNNIOYMN-UHFFFAOYSA-N	458.474	2.226	0	40	JEAB	
CC(C)n1nc(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c2ccccc2c1=O	16964596	PKUDWIXFOQFPEC-OAQYLSRUSA-N	462.506	2.244	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(C)cc1	20674646	KJSNGIAZEOCWAG-DHIUTWEWSA-N	478.549	2.248	0	40	JEAB	
O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccc(F)cc1F	21264365	HYCHFTCSTSIZQS-UHFFFAOYSA-N	450.511	2.073	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CCC(=O)c2ccc3c(c2)OCCCO3)CC1	21840877	CIBKXTMUUWYTKL-UHFFFAOYSA-N	491.566	2.339	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1	23220665	HWXATXHZHIJUFP-CQSZACIVSA-N	479.942	2.316	0	40	JEAB	
O=C([C@H]1COc2ccccc2O1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1	27748809	YSGCXYQPSURZLV-MLGOLLRUSA-N	456.314	2.398	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)OCc1coc(-c2ccccc2)n1	32866057	NSHPSGJGOKSNDG-OAHLLOKOSA-N	457.508	2.454	0	40	JEAB	
O=C(CN1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1)N1CCCCC1	35380125	VXRSELQRRHYIKZ-UHFFFAOYSA-N	473.577	2.215	0	40	JEAB	
COc1ccc(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(C)(=O)=O)c(OC)c1	38773244	TTWAPYGSZPVTDY-UHFFFAOYSA-N	452.529	2.146	0	40	JEAB	
CCOC(=O)C1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2CCOC)CC1	57608588	YEMSJBZZUDNUDU-OAQYLSRUSA-N	468.558	2.142	0	40	JEAB	
COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCC[C@H](N4CCNC4=O)C3)cc2)c1C	58016592	MIHNGYSJULWGQV-FQEVSTJZSA-N	453.543	2.225	0	40	JEAB	
COc1cc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc(OC)c1	67225635	NUZLWFWKLVUFIZ-UHFFFAOYSA-N	454.512	2.303	0	40	JEAB	
O=C(NCCSc1ncn[nH]1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	222542960	DIIXNWGVUHQOLJ-LLVKDONJSA-N	464.400	2.421	0	40	JEAB	
COc1cc(N(CC(=O)Nc2nnc(SC)s2)S(C)(=O)=O)c(OC)cc1Cl	222573926	JZQPRLPVSDLSQR-UHFFFAOYSA-N	452.967	2.335	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccccc1O	245228764	FEHJPMWOXRMNKA-LCVRSVOUSA-N	472.544	2.090	0	40	JEAB	
CN(C[C@@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(OCCN2CCCC2=O)cc1	257313608	UTIGWPBUTGINEI-MHZLTWQESA-N	489.576	2.344	0	40	JEAB	
O=C(CN1CCO[C@@H](c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)C1)Nc1ccc2[nH]c(=O)[nH]c2c1	257333655	YCMKOERCYLBYTB-JOCHJYFZSA-N	498.490	2.491	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(F)cc1	408706300	ZLXWDPKVLVISKZ-UHFFFAOYSA-N	463.531	2.483	0	40	JEAB	
CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3nnc4ccccc43)CCO2)C1=O	643557365	SGSPGZWNFUSTBT-AREMUKBSSA-N	477.565	2.293	0	40	JEAB	
CC(C)N1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](C=CCOc3ccccc3C1)C2	958317811	PHGCCOWFGXWYMC-QNWVGRARSA-N	455.599	2.294	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)N4CCCC4)cc3)C2)cc1	665312	IGMASBJXZBWVER-IBGZPJMESA-N	451.523	2.366	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN2CCC[C@H]2C1)OCCO3	1222939	IVFHQUJWUPNRMM-CPJSRVTESA-N	499.575	2.204	0	40	JEAB	
COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(Cl)cc2)cc1	1896856	BHNFOTHVERHHOF-FQEVSTJZSA-N	494.813	2.328	0	40	JEAB	
O=c1c2cc3c(=O)n(CCOc4ccc(F)cc4)c(=O)c3cc2c(=O)n1CCOc1ccc(F)cc1	3143407	GNZVWZIBIUNDFK-UHFFFAOYSA-N	492.434	2.349	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)c1C	3317245	GKQSHOMAAOZTEU-HNNXBMFYSA-N	450.513	2.210	0	40	JEAB	
CCc1ccc2c(c1)[C@@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	8790605	FVWWFMQCZSVIQM-QSAXNBNMSA-N	461.518	2.077	0	40	JEAB	biogenic
CC(C)C[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	8876735	UNYXUWKZLGLQBX-OALUTQOASA-N	452.511	2.382	0	40	JEAB	biogenic
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(OC)cc1	9191966	JPCHLXJYDXZARK-YADHBBJMSA-N	466.538	2.232	0	40	JEAB	
COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O	9342266	PAJHBAOKMHLFFR-KRWDZBQOSA-N	473.551	2.016	0	40	JEAB	
CC(C)CN(C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1)[C@H]1CCS(=O)(=O)C1	9882634	RRNNBHIRZKCDJI-IBGZPJMESA-N	456.630	2.393	0	40	JEAB	
C[C@@H]1CN(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CCO1	11231281	OIRCARSCNIVJOR-QGZVFWFLSA-N	458.536	2.232	0	40	JEAB	
O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(-n2cnnn2)cc1	12532563	WCGOWFCHCQVOIN-UHFFFAOYSA-N	478.490	2.487	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2	12604370	YLIMDHPVHSKYIS-GVDBMIGSSA-N	466.556	2.024	0	40	JEAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@H](n3cc(C=O)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	13304833	BTXDTLDRUMNVOG-FKBYEOEOSA-N	492.484	2.336	0	40	JEAB	biogenic,in-vitro
CC(C)[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13498807	OLSZLJNUQFTOGT-CVDCTZTESA-N	498.584	2.047	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc([C@@H]3COc4ccccc4O3)o1)C2=O	14117922	IPIDMUQFABWAQX-HFXZKODQSA-N	473.511	2.206	0	40	JEAB	
O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	17847739	LDTVVHFTHZFPJJ-UHFFFAOYSA-N	469.441	2.146	0	40	JEAB	
Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccccc1Cl	21657587	XUTJZQPFHRQZBN-UHFFFAOYSA-N	455.877	2.054	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](NCCCN3CCN(Cc4ccccc4)CC3)C2=O)cc1	22782341	KBGUWUKHCQBUTL-XMMPIXPASA-N	478.593	2.293	0	40	JEAB	
NC(=O)c1c(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)sc2c1CCC2	23247957	NMYXOTYDVDHENY-UHFFFAOYSA-N	476.002	2.184	0	40	JEAB	
O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(S(=O)(=O)c2cccs2)CC1	23538142	TWVYMDRRABUWOK-UHFFFAOYSA-N	455.646	2.300	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc3c(c1)OCCCO3)C2=O	23539226	XNQVGTNNBMOZHU-IZHWHUGBSA-N	473.526	2.466	0	40	JEAB	
Cc1ccc(Cn2ncc3c(C(=O)N4CCN([C@H]5CCS(=O)(=O)C5)CC4)cc(C)nc32)cc1	23955649	GSBDYDXMYWKTKF-FQEVSTJZSA-N	467.595	2.041	0	40	JEAB	
CC1=C(C)[C@@H]2C(=O)N(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)C=N[C@@H]2S1	28616883	FEMSOJWSNGYVIP-DLBZAZTESA-N	456.977	2.382	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC(=O)N2CCOCC2)ccc1Cl	32786829	ZIFMYKPLFLAYAS-UHFFFAOYSA-N	481.958	2.128	0	40	JEAB	
O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)c1cnc2c(c1)c(=O)nc(O)n2Cc1ccccc1	36391261	PHPZZHVSYAHQEL-QFIPXVFZSA-N	485.544	2.176	0	40	JEAB	
O=C(NCCN1CCOCC1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1	49421101	SYSGDGRAQKPLCR-UHFFFAOYSA-N	485.585	2.456	0	40	JEAB	
COc1ccc(N2C(=O)CN(Cc3ccccc3OC)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	55408637	SRGCIPVPAIRHJR-ZWKOTPCHSA-N	450.944	2.372	0	40	JEAB	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(C)c(NC(C)=O)c2)CC1	62569321	FCXPNFGPPLHRMI-UHFFFAOYSA-N	477.539	2.097	0	40	JEAB	
COc1cc(C)ccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2OC)CC1	95946090	KIWIPRJGJMVKJN-UHFFFAOYSA-N	454.570	2.016	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1	101166278	ATSXTFPLKVKEBO-VQTJNVASSA-N	453.455	2.034	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)NC[C@@H](O)c3ccccc3)CC2)cc1	101466253	VZGRBUYRMMYIKE-UNWVZKJWSA-N	487.622	2.046	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1OC	104177221	BGXWMQNBPQJOKP-ZJMJOCHXSA-N	461.474	2.309	0	40	JEAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)cc1	169702470	YWCKXCYCFNVUGT-GBRHIFDWSA-N	486.571	2.393	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222951446	GQPIBAXDLAZAFC-IBGZPJMESA-N	475.567	2.125	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225227719	PFBLERKSKJRESS-HZPDHXFCSA-N	475.542	2.302	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)c1	226037811	AQAHETCCRZFVSY-UHFFFAOYSA-N	453.586	2.088	0	40	JEAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c(C)c1	408582565	XBZCLXCZYYPXIF-NRFANRHFSA-N	494.592	2.122	0	40	JEAB	
COc1ccc(CN(C)C[C@@]2(O)CCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)cc1	585273920	SXRZCGWNVFOJNQ-MHZLTWQESA-N	469.626	2.475	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@H]1c1ccc(OC)cc1	2788068	GVQPBEZSCMMVEB-ZPBCLNFZSA-N	452.536	2.023	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1	3434161	HVUNRYPLVJSQIX-UHFFFAOYSA-N	453.520	2.215	0	40	JEAB	
C[C@@H](OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1	4057950	ISAHWWHIEVLAEH-MRXNPFEDSA-N	495.985	2.368	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC(C)=O)c3)c(=O)n2[C@H]1c1cccs1	6237783	AGKYLFXZUPCZAQ-OBXYEHHASA-N	484.555	2.404	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O	8623286	LBJYXQLYAJWXFZ-NRFANRHFSA-N	478.958	2.304	0	40	JEAB	
Cc1ccccc1-n1c(SCC(=O)Nc2sccc2C(N)=O)nnc1N1CCOCC1	8720337	MIGBNMLOBWIVPO-UHFFFAOYSA-N	458.569	2.304	0	40	JEAB	
O=C(COC(=O)c1ccc(Cl)nc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9335126	XUOCBUBRZCTGKP-UHFFFAOYSA-N	474.322	2.205	0	40	JEAB	
COc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1	9491506	CRSGPNMGLMHOBQ-QGZVFWFLSA-N	477.583	2.184	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1	9495571	NXSKYSAUNOPLTJ-JXMROGBWSA-N	489.638	2.362	0	40	JEAB	
CSc1ncccc1C(=O)O[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9580643	AXDVNPAYYJACFR-CQSZACIVSA-N	465.553	2.008	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1	9612761	LKWGBICQEAONDD-JKSUJKDBSA-N	471.004	2.173	0	40	JEAB	
CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc2)s1	9756076	BPJUMOJCFBROQZ-UHFFFAOYSA-N	458.477	2.400	0	40	JEAB	
CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)n2)cc1	9844860	YFIFALBAHTUWTE-UHFFFAOYSA-N	482.562	2.197	0	40	JEAB	
Cc1ccc(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1S(=O)(=O)N1CCOCC1	9875103	PMUQSZMLBAGPEH-UHFFFAOYSA-N	484.578	2.371	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nncn2-c2ccccc2OC)c(N)n(Cc2ccccc2)c1=O	9877829	ZGWLUVPRPMHVSZ-UHFFFAOYSA-N	492.561	2.225	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cn1nnc2ccccc2c1=O	9983621	BMSKWZVFTXLPFE-UHFFFAOYSA-N	453.499	2.064	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)CC1	10279625	NWRWZROFCRFGOG-UHFFFAOYSA-N	493.513	2.084	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	12472498	XLFSIMZZLGMCSE-GFCCVEGCSA-N	473.580	2.242	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1	12542741	LILDIUKYSMJPMV-UHFFFAOYSA-N	483.955	2.430	0	40	JEAB	
C[C@@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12555423	OWBAKZXZKRNVPC-MRXNPFEDSA-N	461.540	2.308	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1	12638732	NINQTUOSHSELTK-OXQOHEQNSA-N	462.572	2.248	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O[C@H](C)C(=O)N2CCOCC2)c1	12764799	YWPCNUAGQBNSER-DENIHFKCSA-N	486.590	2.210	0	40	JEAB	
COc1ccccc1CNC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@]13C)O2	12897274	GXTNLTSNZKIODT-WDXXJDDHSA-N	462.502	2.412	0	40	JEAB	
CSc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1	13101022	ZQUQXRQWMZRIEH-UHFFFAOYSA-N	463.581	2.110	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1nnc(COc2ccccc2)n1	13121182	INKSNHSWODJTRM-UHFFFAOYSA-N	486.554	2.074	0	40	JEAB	
C[C@H]1c2ccsc2CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13164498	FHVIJZGIHNKAQV-KRWDZBQOSA-N	491.635	2.362	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1	13690458	AKYDFHZQNCMWOU-LBPRGKRZSA-N	452.510	2.011	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)cc(OC)c1OC	13721187	GKDOWKSETKJAJK-ZDUSSCGKSA-N	484.552	2.134	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1	16992828	QQFXAFLKNSVMKU-GOSISDBHSA-N	483.594	2.163	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2ccccn12	18474312	SQLIDIZYSZKOPV-UHFFFAOYSA-N	491.595	2.268	0	40	JEAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1Cl	19818711	BORJFUDELAMUAJ-QFIPXVFZSA-N	484.000	2.126	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1	19973361	DZNFOQLMSCYBFR-HXUWFJFHSA-N	455.563	2.014	0	40	JEAB	
COc1ccc(F)cc1CN1CCN(CN2C(=O)C(=O)N(CCc3cccs3)C2=O)CC1	22797648	YYZXKTHESGJOCO-UHFFFAOYSA-N	460.531	2.004	0	40	JEAB	
COc1ccc(CCn2nnnc2[C@@H](c2cccc(OC)c2OC)N2CCN(C)CC2)cc1OC	22930010	KAPSCFCEPUWSDC-HSZRJFAPSA-N	482.585	2.287	0	40	JEAB	
CCCn1c(CN2CCN(Cc3cc(C)no3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21	27562960	AVSWZBASHBBKSC-UHFFFAOYSA-N	460.604	2.311	0	40	JEAB	
O=C1C(=O)N(CN2CCN(CCOc3ccc(Cl)cc3)CC2)C(=O)N1Cc1cccs1	30281768	VFWADLAHRCGRPF-UHFFFAOYSA-N	462.959	2.346	0	40	JEAB	
CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O	33000587	VFCORMCVWYFRHJ-DEOSSOPVSA-N	452.511	2.258	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(C)cc2C)CC(=O)N3)CC1	38828337	LOQUUICWKFGJIZ-MRXNPFEDSA-N	467.526	2.231	0	40	JEAB	
COc1ccc(CN2C(=O)COC[C@@H]2[C@H](O)c2ccc(NC(=O)c3cc(C)nn3C)cc2)cc1	67896363	FWCUYLXWFVRRCP-ISKFKSNPSA-N	464.522	2.450	0	40	JEAB	biogenic,in-vitro
Cc1cccc(N2C(=O)c3cc(S(=O)(=O)O)cc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)c1	95471049	JYQMFVMJEJJBQG-UHFFFAOYSA-N	462.461	2.024	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(S(N)(=O)=O)ccc21	100876602	DEQCDUGLERSWGX-JZJYNLBNSA-N	484.353	2.027	0	40	JEAB	
O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	216329142	IJMUEHQXLVQTKS-UHFFFAOYSA-N	473.536	2.205	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)Cc2cccc(Br)c2)cc1	224264324	BHLUJPMUQZAJAO-UHFFFAOYSA-N	477.402	2.198	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)Cc1ccccc1Cl	224611267	HIUOETZAQNMGRU-UHFFFAOYSA-N	465.959	2.213	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)C[C@H](NS(C)(=O)=O)c2ccc(Cl)cc2)c1	225949240	OOTKNWXIQMWATR-KRWDZBQOSA-N	459.977	2.176	0	40	JEAB	
CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NC[C@@H](O)CO)ccc21	643576333	XFFDMRDPDMCKDH-HSZRJFAPSA-N	461.603	2.068	0	40	JEAB	
CCOC(=O)[C@@H](C)Sc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC	923727	KUKWUFGQBIJQKH-CQSZACIVSA-N	454.574	2.030	0	40	JEAB	
COc1ccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	930442	PQPJXVGNACIKBS-UHFFFAOYSA-N	450.520	2.466	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NCC(F)(F)F)CC2)cc1	3440128	FSYNCEJIRMDROQ-UHFFFAOYSA-N	450.479	2.432	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)C1=O	8861222	UFLAMFCNRSFXRN-QFIPXVFZSA-N	490.969	2.369	0	40	JEAB	
Cc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1	9518996	IXHJPODRPMPBSY-QGZVFWFLSA-N	451.914	2.419	0	40	JEAB	
Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2ccco2)C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1	9764252	VOBVEHVDFOYOIY-QHCPKHFHSA-N	495.557	2.102	0	40	JEAB	
COCCn1cc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666215	ZUVFKSZBFSWHGJ-UHFFFAOYSA-N	499.571	2.312	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1	12977943	ZJSDDJBRAANRAO-UHFFFAOYSA-N	461.628	2.477	0	40	JEAB	
O=C(Cc1noc2ccccc12)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1	13128372	PAOXRJSJIVXDDB-UHFFFAOYSA-N	458.540	2.010	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1	14182921	YMPPNXJRWAMFET-JOCHJYFZSA-N	465.539	2.037	0	40	JEAB	
C[C@H](NC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)C12CC3CC(CC(C3)C1)C2	15737489	JXRBFLJKVVVCTQ-QOUGREHBSA-N	480.652	2.487	0	40	JEAB	
CCOc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(OCC)cc2)cc1	15940654	HDCXKQVZLXJVIH-UHFFFAOYSA-N	486.521	2.120	0	40	JEAB	
C[C@H]1CN(C(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)C[C@@H](C)O1	16047451	APLOCQZBVIHEBT-KDURUIRLSA-N	475.611	2.453	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)COC(=O)COc1ccc(C(C)=O)cc1OC)CC2	18553618	KIPCVWQARXAZPI-UHFFFAOYSA-N	457.479	2.422	0	40	JEAB	
COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccccc1	19990945	PNKYUDMQWRXHHT-UHFFFAOYSA-N	482.002	2.382	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2)CC1	20082150	DAIBOCKBCRHRON-HSZRJFAPSA-N	459.554	2.381	0	40	JEAB	
CCN(C(=O)COC(=O)CSc1ccc(C)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	22080335	HWGFVQWGFHBNPL-UHFFFAOYSA-N	496.589	2.472	0	40	JEAB	
Cc1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)cc1Cl	22706051	AMUKLVMKFJGOFX-NQIIRXRSSA-N	469.925	2.265	0	40	JEAB	
COc1cccc(N2CCN(C(=O)Cn3cnc4c([nH]c5cc(OC)c(OC)cc54)c3=O)CC2)c1	23126014	QKWXURQELMESHG-UHFFFAOYSA-N	477.521	2.252	0	40	JEAB	
NS(=O)(=O)c1ccc(OCCN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1	26351236	FOXCMRPIOHKTDK-UHFFFAOYSA-N	477.974	2.234	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)NCC(C)C	29762004	VCHMHDZBBSGDMA-UHFFFAOYSA-N	475.567	2.354	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1	33634071	YTLHPNXTWKCIBC-KRWDZBQOSA-N	471.539	2.027	0	40	JEAB	
O=C(NC[C@@H](c1cccs1)N1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	35277693	UISACBNBHCMZER-XLIONFOSSA-N	481.615	2.478	0	40	JEAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3c2c(C)nn3CC)cc1	35374275	DLOKYCICPIKDAW-UHFFFAOYSA-N	451.483	2.367	0	40	JEAB	
COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1	56901027	WLWHKTWAMWEVPN-UHFFFAOYSA-N	492.517	2.148	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)CC1	67255756	HLQDBWUNSYTCHB-UHFFFAOYSA-N	484.582	2.396	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c[nH]c2c1	100792493	HCNSAQHEJBVFLS-ZEUIUJOJSA-N	478.505	2.378	0	40	JEAB	
COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N3CCCCCC3)CC2)cc1	101481719	UPXPVXPPBPCULS-KDURUIRLSA-N	465.616	2.299	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222505858	VPNNVZBDSBGFOX-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223113853	UOCWRHBGUOHMEQ-KRWDZBQOSA-N	471.579	2.206	0	40	JEAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	225078305	WBDHKHAVVPFDGH-UHFFFAOYSA-N	477.564	2.315	0	40	JEAB	
CNC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C1	257208596	BMUOCZOVUUUWGQ-QHCPKHFHSA-N	466.567	2.368	0	40	JEAB	
C[C@]1(O)COC2(CCN(C(=O)c3ccc(-c4ccc(F)cc4)o3)CC2)C[C@@H]1NS(C)(=O)=O	257295657	QZIACIIMZWFEOG-FPOVZHCZSA-N	466.531	2.150	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1	408647012	RUVKXPYQJCJUMS-UHFFFAOYSA-N	464.496	2.008	0	40	JEAB	
O=C(CCN1CCCCC1)Nc1ccc(NC(=O)[C@@H](O)[C@@H](O)c2nc3ccccc3[nH]2)cc1	1545044059	GBYSFJVXTQLCCL-YADHBBJMSA-N	451.527	2.410	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1	627391	WVYBTRYKMHNSTH-WLJFKGHSSA-N	478.526	2.342	0	40	JEAB	
COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3C(=O)c4ccccc4C3=O)C2=O)cc1	2654351	SXLBZAVMOBMPIX-PDGQHHTCSA-N	465.487	2.144	0	40	JEAB	
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O	3831448	SEBFKMXJBCUCAI-BPUWIUIQSA-N	482.441	2.363	0	40	JEAB	in-man
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2)C[C@H](C)O1	4144847	XGRZXJQCDMZTQM-GJZGRUSLSA-N	476.507	2.009	0	40	JEAB	
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)N3CCOCC3)n(C)n2)cc1OC	8635493	PWMIZYJZZWTONS-SXLOBPIMSA-N	469.586	2.324	0	40	JEAB	biogenic,in-vitro
CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O	8879727	GSMYEXSKHSDPSI-FQEVSTJZSA-N	473.946	2.193	0	40	JEAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(OC(=O)c2ccco2)cc1	8927414	HSCJWOIZPWOVOW-SFHVURJKSA-N	476.441	2.418	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1	9441909	JEVKDNLXNRVTPC-OXJNMPFZSA-N	467.613	2.213	0	40	JEAB	
COCCOC(=O)c1c(NC(=O)COC(=O)CSCc2ccccc2)sc(C(N)=O)c1C	9465293	FPSXTPNIWZUGMY-UHFFFAOYSA-N	480.564	2.374	0	40	JEAB	
O=C(OCCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	9507176	FRVRELKCWWGEJM-UHFFFAOYSA-N	460.483	2.066	0	40	JEAB	
O=C([C@H]1COc2ccccc2O1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	9670189	GNEKSVYEOBGBPI-HXUWFJFHSA-N	452.898	2.375	0	40	JEAB	
COc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)cc1	9745452	CJHHHXVOYDJHPE-SFHVURJKSA-N	475.567	2.392	0	40	JEAB	
O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	10059732	AWWXINUYJBXSTK-UHFFFAOYSA-N	460.537	2.221	0	40	JEAB	
CCc1cccc(OC[C@H](O)Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1	10385130	BIVTWSVVMHXWQM-GOSISDBHSA-N	455.559	2.181	0	40	JEAB	
CCCCn1c(N)c(N(CCC)CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(=O)[nH]c1=O	11351142	ZAHANAXFEAWDDO-UHFFFAOYSA-N	484.601	2.013	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	11907014	QQZUPBZOMNLEGW-UHFFFAOYSA-N	483.999	2.226	0	40	JEAB	
CCOC(=O)c1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)cc1	13282751	BZNDSIHQZVUBEK-UHFFFAOYSA-N	463.469	2.413	0	40	JEAB	
O=C(CN(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1)NCc1ccc2c(c1)OCO2	13501557	BORMXSUEPZCDCA-UHFFFAOYSA-N	464.478	2.467	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccncc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	13509299	MIFJJSFDZCRBMZ-RUZDIDTESA-N	472.549	2.402	0	40	JEAB	
CCCN(C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)[C@@H]1CCS(=O)(=O)C1	15971835	MVDSWQJKVLRHKB-MRXNPFEDSA-N	453.586	2.207	0	40	JEAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1	18120019	GKJAFZSRTUSKNQ-AGOPTVSRSA-N	459.458	2.063	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)OCc1cc(=O)n2cc(Cl)ccc2n1	19357452	SXQVIDPTZVDBFJ-HSZRJFAPSA-N	466.881	2.175	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)c2c(c1)OCCO2	22660815	CTMCJADEMWVPSI-UHFFFAOYSA-N	452.916	2.062	0	40	JEAB	
O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1	22801713	JORLLFJHHGWKCG-QHCPKHFHSA-N	475.655	2.088	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccccc3OC(F)(F)F)CC2)C1	22848472	UNTFPNCDQJGZDN-HDICACEKSA-N	470.536	2.324	0	40	JEAB	
CCCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1	22851431	RWACMBJPTGJCRD-NRFANRHFSA-N	470.545	2.450	0	40	JEAB	
Cc1ccc(Cn2ncc3c(C(=O)N4CCN([C@@H]5CCS(=O)(=O)C5)CC4)cc(C)nc32)cc1	23955647	GSBDYDXMYWKTKF-HXUWFJFHSA-N	467.595	2.041	0	40	JEAB	
COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1	24528184	QXJHAEALHMZIEZ-LJCCNALRSA-N	473.957	2.038	0	40	JEAB	
CCCCNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1	33310055	SLHIOHUNFQKYAJ-UHFFFAOYSA-N	453.996	2.423	0	40	JEAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1	34886105	YYRRBRZOCDKXEL-NTEUORMPSA-N	498.026	2.300	0	40	JEAB	
CCOC(=O)[C@@H](NCC(=O)NN1C(=O)NC2(CCCCC2)C1=O)c1cccc2ccccc12	58178878	FHCQNIKGNPOPNT-FQEVSTJZSA-N	452.511	2.320	0	40	JEAB	
O=C(CCCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)NC[C@@H]1CCCN2CCCC[C@H]12	100790505	WRIRMGCYTGRDFK-MYGLTJDJSA-N	454.615	2.345	0	40	JEAB	biogenic
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	107442817	ZNAFENUFCKFGAQ-CWACRBGXSA-N	464.584	2.205	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222507054	VVCLZAMJDLPJIL-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c2ccccc2O1	222624502	QQRQDRMWSRIBJQ-QRWLVFNGSA-N	492.525	2.202	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c32)cc1	223053311	GATPGVGOMGDMNJ-CJNGLKHVSA-N	453.499	2.247	0	40	JEAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225051236	GQRYAFMQSFFBCL-IBGZPJMESA-N	475.611	2.447	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccn1)S(C)(=O)=O	260725240	TWJWDAPLXGKPIT-XMMPIXPASA-N	494.617	2.229	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1OC	260894940	GSLBPGLKTVFIJF-GOSISDBHSA-N	491.610	2.007	0	40	JEAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1Br	408549638	WBFXCLXZPDYVJP-WUXMJOGZSA-N	475.679	2.110	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3O)c2=O)=N[C@H]1c1ccc2c(c1)OCO2	408732042	OMFCJQKHTDKTIR-RZXXJPOTSA-N	464.499	2.342	0	40	JEAB	
O=C(c1c(-n2cnnn2)sc2c1CCC2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	524733841	VCQINFRKKVCRPT-UHFFFAOYSA-N	478.987	2.013	0	40	JEAB	
Nc1nc(COC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)nc2sc3c(c12)CCCCC3	8720448	CTSTZNCETZEQSV-UHFFFAOYSA-N	459.553	2.083	0	40	JEAB	
O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCC(C(=O)N2CCCCCC2)CC1	8855741	OUMCAOVYYIPNPR-UHFFFAOYSA-N	481.590	2.101	0	40	JEAB	
COc1ccc(NC(=O)[C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1	9184003	SCTPXDNILHHZCJ-IRXDYDNUSA-N	475.567	2.248	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)NC12CC3CC(CC(C3)C1)C2	9335266	MVGGGNHNWLPPND-UHFFFAOYSA-N	480.558	2.088	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccc(OC)cc4)n3n2)CC1	9415130	HPPNWOYRPPGFJK-UHFFFAOYSA-N	456.528	2.193	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9510458	DKCFZSXMMIAGGH-OAQYLSRUSA-N	477.608	2.186	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1cccc(C)c1	10301097	ZAPBOVRPEFXCAM-UHFFFAOYSA-N	459.568	2.231	0	40	JEAB	
CC1CCN([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c2ccco2)CC1	11998436	CLRDCSBKDYRLNJ-IBGZPJMESA-N	481.596	2.098	0	40	JEAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cn3nnc(COc4ccccc4)n3)cc2)n1	12532558	TYRNMNIVXYAWHL-UHFFFAOYSA-N	494.537	2.098	0	40	JEAB	
C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	12599248	LIJAWWAEBXUJKK-OAHLLOKOSA-N	479.566	2.452	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)NCC(=O)Nc1ccc(F)cc1	12624250	CGCVWJYOYBTYGE-HXUWFJFHSA-N	465.428	2.156	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCc1nnc2ccccn12	12814682	GQCDQDWSNYOUOU-UHFFFAOYSA-N	457.556	2.275	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1nnc2ccc(C(F)(F)F)cn12	13016994	FWYDIVINUZFHRI-UHFFFAOYSA-N	483.472	2.007	0	40	JEAB	
COC(=O)[C@H](c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	14099600	ASZYXSMKFNTVDL-FQEVSTJZSA-N	466.943	2.332	0	40	JEAB	
Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1	14154423	MWOJPJNXSDIZMX-GOSISDBHSA-N	495.623	2.118	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)CC2)cc1OC	14180439	KPEMBIPLQWTIQS-KRWDZBQOSA-N	482.599	2.439	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2-c2nc(O)c3c(n2)CCC3)cc1	16837895	KODXPNLOAYWSLZ-UHFFFAOYSA-N	470.555	2.448	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1OC	17320709	XYYKGAHNBWCQKI-UHFFFAOYSA-N	462.524	2.150	0	40	JEAB	
CCN(c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1)S(C)(=O)=O	19937803	KAEVIFSEKMNMFX-UHFFFAOYSA-N	466.512	2.294	0	40	JEAB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(C)CC1	20080669	MWULEYLMRMUOAK-FQEVSTJZSA-N	455.563	2.014	0	40	JEAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1C	20802959	AMZTYLHBJUWYLV-HSZRJFAPSA-N	498.027	2.435	0	40	JEAB	
Cc1cccc(C)c1OCc1nnc(SCC(=O)NC(=O)NCCc2cccs2)n1N	24272668	IVJGGGDTPWWUAM-UHFFFAOYSA-N	460.585	2.410	0	40	JEAB	
Cc1nc(-c2cccc(OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)no1	32932712	MYJRTZDJYNNIFP-UHFFFAOYSA-N	472.523	2.392	0	40	JEAB	
COc1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1	32971775	WAFKYVYPYFLZKZ-QZTJIDSGSA-N	467.632	2.202	0	40	JEAB	
CC(C)[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nnc2ccccn12	40562868	SHCGGPNCUIYSJB-QFIPXVFZSA-N	471.583	2.196	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccccc1	57414223	SYTDQNSDNBHDBG-HSZRJFAPSA-N	464.522	2.014	0	40	JEAB	
COC(=O)CN(Cc1cc(OC)cc(OC)c1)C(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1	62566517	OWFKWMQRAMGKNI-UHFFFAOYSA-N	480.539	2.205	0	40	JEAB	
CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	67870822	ASVJAWCTJGRONQ-NCDPBEIOSA-N	489.664	2.474	0	40	JEAB	biogenic,in-vitro
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccccc1O	101174905	FEHJPMWOXRMNKA-QXPGLTQKSA-N	472.544	2.090	0	40	JEAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225051150	RNSXQMOSGHBPEC-IBGZPJMESA-N	475.611	2.447	0	40	JEAB	
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc2nc(O)[nH]c2c1	408544204	TZENLWFHSQMZQG-UHFFFAOYSA-N	465.539	2.412	0	40	JEAB	
COC[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408621019	NIQTZNGUKNJCJG-QGZVFWFLSA-N	450.557	2.088	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(S(=O)(=O)c1cccnc1)C2	1549168297	UQESMBHHWKBOHJ-OAQYLSRUSA-N	468.579	2.095	0	40	JEAB	
CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCCC3)C2)cc1	800134	YQFWUUIEPKNVIC-QGZVFWFLSA-N	471.645	2.080	0	40	JEAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NC[C@@H]1CCCO1	983206	HUYDNWFFYLLSSR-KRWDZBQOSA-N	450.488	2.087	0	40	JEAB	
CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nnc1-c1ccc(OC)cc1	3442759	UPJUHLSIXOCATR-UHFFFAOYSA-N	492.561	2.429	0	40	JEAB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OCC(=O)O	6073706	KBBGPRDVHUWBLB-XOSUQCEASA-N	457.479	2.017	0	40	JEAB	
CC(=O)N[C@@H]1[C@@H](OCCOc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O	8740174	UBTBEMLSCQKAMX-WKULXVSPSA-N	450.315	2.131	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)C1=O	8825604	HBNOJCCMPXZHAT-VDZCTEQFSA-N	450.476	2.351	0	40	JEAB	
C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	8860748	OHQYPVGLFVTTND-VWLOTQADSA-N	460.490	2.184	0	40	JEAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1	9428430	GKJAFZSRTUSKNQ-KDXIVRHGSA-N	459.458	2.063	0	40	JEAB	
CN(CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1)S(=O)(=O)c1cccs1	9535744	FZTGZVJMAZPHMW-UHFFFAOYSA-N	452.583	2.454	0	40	JEAB	
CCOc1cc(/C=C/C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OCC(C)C	9544920	MHPDCODGVYTFMF-PDFOZTTASA-N	453.557	2.322	0	40	JEAB	
C[C@H]1C[C@H](C)CN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1	9584821	SQNOUOBOWFPCDM-OALUTQOASA-N	464.632	2.224	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3ncccc32)cc1	9660596	MBWIXYKBLOORMH-UHFFFAOYSA-N	488.500	2.431	0	40	JEAB	
CC(=O)NCCc1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)n2)cc1	11453987	BFSGTGUAGHIASD-UHFFFAOYSA-N	455.540	2.292	0	40	JEAB	
CCN(C(=O)COC(=O)c1cc2nc(N(C)C)n(-c3ccccc3)c2s1)[C@@H]1CCS(=O)(=O)C1	12520779	NYOIANAHVUWIFF-MRXNPFEDSA-N	490.607	2.345	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](Cc1ccccc1)n1cnnn1	12567655	ZKVRQRDQDAEBPB-HXUWFJFHSA-N	470.555	2.279	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1	12785706	QTOWZEPMPWZSDC-UHFFFAOYSA-N	458.492	2.472	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)n2N)C1	13130735	DTEPMRNWPWTWOK-GEEKYZPCSA-N	454.666	2.185	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2[nH]c(C)c(C(=O)OC)c2C)NC(=O)N[C@H]1c1ccccc1	13165085	HHECWAKNEKERLQ-IBGZPJMESA-N	455.467	2.446	0	40	JEAB	
CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)cc1	15779834	FEBRLQJDIXHXED-UHFFFAOYSA-N	483.590	2.457	0	40	JEAB	
Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2nccs2)c1	17026672	SPSCEIQPOUJNGY-UHFFFAOYSA-N	469.552	2.039	0	40	JEAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1cccc2ccccc12	19821035	ZXKBKNAPRHXIKO-VWLOTQADSA-N	485.588	2.318	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1	21133966	OFSLJKKIWZNNDB-UHFFFAOYSA-N	457.556	2.024	0	40	JEAB	
COc1cc(CNCCCSc2nnnn2C)ccc1OCc1nnnn1-c1ccc(C)cc1	22108432	KCEJUQATKQINBI-UHFFFAOYSA-N	481.586	2.354	0	40	JEAB	
Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)ccc1Br	24760217	KCZZLTIZCCCELE-UHFFFAOYSA-N	452.330	2.130	0	40	JEAB	
C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)OCc1ncc(-c2ccccc2)o1	32866054	UNUDOYIUHUJZQI-HNNXBMFYSA-N	457.508	2.454	0	40	JEAB	
O=c1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc(-c3ccccc3)nn12	32996212	CWMFZBOWHSDABO-UHFFFAOYSA-N	471.539	2.468	0	40	JEAB	
O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	36447702	WNUCBGBJLIUHBK-UHFFFAOYSA-N	462.525	2.421	0	40	JEAB	
COC(=O)c1nnn(C2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c1C(=O)OC	40151524	AZNCDFXQBPAUSJ-UHFFFAOYSA-N	477.326	2.184	0	40	JEAB	
COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(OC)c(Cl)c4)cnc32)c1	40478129	NXHQCAPOASXXMZ-UHFFFAOYSA-N	454.874	2.346	0	40	JEAB	
CCOc1ccccc1NC(=O)Cn1nc2c(N3CCN(c4ccccc4)CC3)nccn2c1=O	49400066	OQBHQSTWJZFWCR-UHFFFAOYSA-N	473.537	2.255	0	40	JEAB	
COCCn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O	57615862	KJCGMZPGRDBZFV-UHFFFAOYSA-N	478.509	2.101	0	40	JEAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)n2nc(C)cc2C)CC1	67197378	MCYDHFNJIOXFGJ-UHFFFAOYSA-N	486.598	2.314	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	101476824	SCLJDCVGHJFJAL-PCNTZYQVSA-N	469.538	2.066	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)c2c1	213098646	PZZBPKXEDYSWOH-FENDNCTDSA-N	478.505	2.378	0	40	JEAB	biogenic
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1	216368101	HGOVMBQZSHMFFS-HSZRJFAPSA-N	470.639	2.439	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222517644	JXJMVBBUZYCFAG-OAHLLOKOSA-N	495.985	2.041	0	40	JEAB	
COc1cccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	260935038	OHBZBRBTMZHMDG-HUUCEWRRSA-N	454.570	2.131	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)CC1	408605013	MKRBVIKJFFQSDM-KRWDZBQOSA-N	467.588	2.366	0	40	JEAB	
C[C@@]1(c2ccc(CNC(=O)N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc2)NC(=O)NC1=O	523639895	HQJZMOLJHMNVLQ-ZWJOUCCZSA-N	493.608	2.311	0	40	JEAB	
O=C(CNS(=O)(=O)c1ccc2c(c1)COC2)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1	524651573	UEUGAIYWMIKRJN-UHFFFAOYSA-N	492.985	2.415	0	40	JEAB	
CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CN2CCN(C)CC2)Cc2ccccc21	643581352	MVVKKLRZAHFBBG-UHFFFAOYSA-N	492.668	2.307	0	40	JEAB	
C[C@H]1C[C@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12	3977782	IMBXEJJVJRTNOW-XHRAYFJESA-N	474.550	2.219	0	40	JEAB	in-vitro
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1nc2ccc(Cl)cc2n1CCO	6153448	LRYVHDLECQRRBW-UHFFFAOYSA-N	493.969	2.368	0	40	JEAB	
COCCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCc1ccccc1)c1ccc(F)cc1	6904789	CZLQUTMPJPXBFW-IBGZPJMESA-N	485.541	2.110	0	40	JEAB	
Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)N4CCC(C)CC4)n3)=C2)cc1	9290164	WCOXBSNWEAILDB-UHFFFAOYSA-N	498.609	2.260	0	40	JEAB	
O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	9367460	YVMMBRCFDMOEKR-UHFFFAOYSA-N	478.490	2.487	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@@]1(C3)C(=O)NC(=O)N(CC(C)C)C1=O	9453425	ILUFYXQHIHGYCH-DCFHFQCYSA-N	485.544	2.384	0	40	JEAB	
COc1ccc([C@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(OC)c1	9724934	MURKJCAVZQLZMK-OAQYLSRUSA-N	487.578	2.473	0	40	JEAB	
COc1ccc(-c2noc(COC(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)n2)cc1OC	12804953	BZJZGGPTXDHMJJ-AWEZNQCLSA-N	461.496	2.472	0	40	JEAB	
O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	13163647	XGIKLTYYYLRHHJ-CYBMUJFWSA-N	482.436	2.446	0	40	JEAB	
C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C[C@@H](C)O1	13540593	QJFSCGKIRDNLJJ-BETUJISGSA-N	466.369	2.398	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)N1CCCC1	13630122	MYMFPDQOOCHSLJ-UEXGIBASSA-N	465.616	2.249	0	40	JEAB	
Cc1ccc(N([C@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1C	14155618	WCPJDROGWCOJCA-MRXNPFEDSA-N	453.586	2.492	0	40	JEAB	
CN(C)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cn1	14162141	OLGCNEAGSMUFBD-UHFFFAOYSA-N	468.377	2.449	0	40	JEAB	
COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@H]3CCS(=O)(=O)C3)nn1-c1ccccc1)C2	20728083	JKTGKDFSHVZRKJ-HNNXBMFYSA-N	453.520	2.378	0	40	JEAB	
Cc1noc(C)c1CN(C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccccc1	23027384	SEMCNYNTDDNMKO-UHFFFAOYSA-N	468.535	2.259	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1CC(=O)Nc1ccc(N2CCOCC2)cc1	24214574	GBUINVGLHMOUQI-SANMLTNESA-N	488.592	2.437	0	40	JEAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N[C@H](c2ccccc2)c2nccn2C)c1	32871706	NTHACCSQUZIFKM-JOCHJYFZSA-N	463.494	2.400	0	40	JEAB	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)CC1	40119526	KIMRYJHPVXSSGD-UHFFFAOYSA-N	460.959	2.263	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N(CC(=O)O)C(=O)[C@H]12	40205436	FBFLAKLJZPCBTA-VQTGRZPPSA-N	456.545	2.303	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1Cl	101168924	UMSJRBQQKVNGTC-MOPGFXCFSA-N	471.857	2.052	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)n2CCC	102365258	YQIREGHEMRHOQT-FNZWZJOASA-N	458.559	2.471	0	40	JEAB	
COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c1	224937419	YSFKRRVTHAGGHZ-KRWDZBQOSA-N	461.584	2.439	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NC[C@H]1COc2ccccc2O1	225282204	RTPZIRDXOIWPHR-SFHVURJKSA-N	460.552	2.369	0	40	JEAB	
CCN1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)CC1	408636039	KSKGYKYNOBXCSH-UHFFFAOYSA-N	459.612	2.401	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408672769	ZWWZJXXKFDEPOY-UTAYDHNUSA-N	456.495	2.155	0	40	JEAB	
COc1cc(CN2CC[C@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCCN1CCOCC1	585274624	YTOJBJQVUMCJDJ-QHCPKHFHSA-N	469.573	2.074	0	40	JEAB	
CCCn1cc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cn1	585285548	LGVPVRUWUFKZKZ-DEOSSOPVSA-N	490.988	2.486	0	40	JEAB	
COCCCNC(=O)[C@H]1Cc2cc(NC(C)=O)ccc2N2C[C@H]3C[C@H](c4cccc(=O)n4C3)[C@H]12	1547208954	PWSMVOAPSOROPY-DNBVQBCISA-N	464.566	2.124	0	40	JEAB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1	8637504	DIXPBVMGWSRYRK-UHFFFAOYSA-N	466.943	2.453	0	40	JEAB	
O=C(O)c1cc(S(=O)(=O)NN2C(=O)/C(=C/c3ccccn3)N=C2c2ccccc2)ccc1O	8781188	IPCTWAWKSLLIMW-PDGQHHTCSA-N	464.459	2.009	0	40	JEAB	
CCCn1c(COC(=O)c2ccccc2NS(C)(=O)=O)nc2cc(S(=O)(=O)N(C)C)ccc21	9114134	LUFXWUGMVFJYDN-UHFFFAOYSA-N	494.595	2.425	0	40	JEAB	
O=C(CSc1nnnn1-c1cccc(F)c1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	9170821	UUBAIOMSIPDYGT-GOSISDBHSA-N	461.544	2.109	0	40	JEAB	
CN(Cc1ccc2c(c1)OCO2)C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21	9216779	LDGOFGNABOSGCM-UHFFFAOYSA-N	487.534	2.156	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccc2c(c1)OCCO2	9306409	HFGRNYRFPJZOSH-JKSUJKDBSA-N	491.541	2.141	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(N2CCOCC2)cc1	9339061	ZDXFQWVXRVXRCX-XCVCLJGOSA-N	457.552	2.196	0	40	JEAB	
Cn1cnc2c1c(=O)n(CCCOC(=O)c1ccc(-c3ccc4c(c3)OCCO4)s1)c(=O)n2C	9672264	UPYONHMNHJJHRY-UHFFFAOYSA-N	482.518	2.181	0	40	JEAB	
O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC3)c3ccccc23)C1=O)N1CCOCC1	9805872	RVBMKHXJWFCSEE-MOSHPQCFSA-N	482.562	2.159	0	40	JEAB	
C[C@H](CSc1nc2ccccc2s1)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	10249288	IIFGWHVCVJCVJU-AWEZNQCLSA-N	485.639	2.213	0	40	JEAB	
CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1	12867813	CTNPNIYAQSYEGK-CYFREDJKSA-N	487.578	2.215	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1	13008225	QMFGUELMFYTWKN-UHFFFAOYSA-N	453.948	2.470	0	40	JEAB	
Cc1c(O)ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc(=O)oc12	13039766	ZPEILPCZOSECNA-UHFFFAOYSA-N	486.546	2.475	0	40	JEAB	
CCC(C)(C)NC(=O)[C@@H](C(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13150930	HMYUXCCERJZZDY-GHTZIAJQSA-N	467.632	2.302	0	40	JEAB	
CCOc1ccc(OCCNC(=O)CNC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1	14198598	JDDZVLXVUZTYHF-UHFFFAOYSA-N	477.583	2.087	0	40	JEAB	
C[C@@H]1C(=O)N(CC(=O)c2ccc(CCNS(C)(=O)=O)cc2)C(=O)N1c1ccc(Cl)cc1	15514073	YJPBDMSPZOYVEO-CQSZACIVSA-N	463.943	2.472	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1	16000757	JBYKRIKLSNXLGD-XXPWESIGSA-N	451.454	2.274	0	40	JEAB	
Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2c1	19569199	SALFWCHEXNOMBM-SELNLUPBSA-N	463.586	2.180	0	40	JEAB	
COc1cc(N2C[C@@H](C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)CC2=O)cc(OC)c1OC	23110176	XSBFFVOOQWSMLJ-HNNXBMFYSA-N	491.566	2.263	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O	23866699	BZMQNWUYHCZOBJ-NRFANRHFSA-N	477.443	2.376	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3Cl)CC2)s1	30170865	PZBNGLOCRDBGKN-INIZCTEOSA-N	471.004	2.343	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O[C@@H](C(=O)NC1CC1)c1ccccc1	32741697	NKPATASANIRIEI-QVKFZJNVSA-N	474.535	2.078	0	40	JEAB	
CS(=O)(=O)N1CCN([C@H](C(=O)O)c2c(C(=O)O)n(Cc3ccccc3)c3ccccc23)CC1	36359500	JDFINFTULCBKMN-FQEVSTJZSA-N	471.535	2.091	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(O)c1	54112897	MCUFAYGZEIVVJD-GOTSBHOMSA-N	494.548	2.198	0	40	JEAB	
O=C(NCc1ccccn1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945537	RLWBYVYMKRSWJW-NRFANRHFSA-N	451.502	2.110	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	103079649	AQOFWDOOOSLKPH-FAELBMERSA-N	480.473	2.366	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1	108108286	NTUOJZMJVQPTHF-UHFFFAOYSA-N	455.496	2.183	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4cccs4)[C@H](C(=O)NC4CCCC4)[C@@]34C=C[C@H]2O4)no1	245227175	DUYKUDNQILNNKL-KCIRWWNTSA-N	482.562	2.393	0	40	JEAB	
CC[C@H](c1nnnn1CCOC)N(Cc1cc2cc3c(cc2nc1O)OCCO3)C[C@H]1CCCO1	253500397	JOCSDIWSRUYDCE-UYAOXDASSA-N	484.557	2.477	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccccc2)cc1	408635530	DELVHYGLVDXQOH-UHFFFAOYSA-N	459.568	2.000	0	40	JEAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)cc1	409341182	DGMMCRABBKPHAO-UHFFFAOYSA-N	469.523	2.112	0	40	JEAB	
COCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	2938196	GFDJWFLKLWBZIT-SFHVURJKSA-N	455.374	2.491	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	6074636	ZGOVVPKORXIMPU-GOSISDBHSA-N	499.549	2.444	0	40	JEAB	
C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1cnn(Cc2ccccc2)c1	8747983	FUOIBAROITXDFT-OAQYLSRUSA-N	481.622	2.285	0	40	JEAB	
COCCCN(C(=O)/C=C/c1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	8946003	BELGJPXWCXRULI-MDZDMXLPSA-N	457.556	2.467	0	40	JEAB	
CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(OC)cc3OC)n2)cc1	9844831	GOUKWTXNDZZTFQ-UHFFFAOYSA-N	459.524	2.305	0	40	JEAB	
CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1	9992846	GSVXIEZFKSYAGF-XMMPIXPASA-N	475.509	2.297	0	40	JEAB	
C[C@@H](NC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2	12679752	BUZGRDFMUISULG-GFCCVEGCSA-N	466.321	2.488	0	40	JEAB	
CCCN(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)S(=O)(=O)c1ccc(C)cc1	12751733	JAODUOLGWDQUAG-UHFFFAOYSA-N	453.586	2.285	0	40	JEAB	
COCCNC(=O)[C@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13508521	GNULRYGXQVBQEH-DEOSSOPVSA-N	491.504	2.286	0	40	JEAB	
CCc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC)S(C)(=O)=O	20484838	LTLLFXQPCCDNFN-UHFFFAOYSA-N	495.623	2.447	0	40	JEAB	
COC(=O)c1ccc(CN2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1	23108599	WBKSBOAGWOKFTH-UHFFFAOYSA-N	485.544	2.420	0	40	JEAB	
O=C(NCc1ccc(F)cc1)c1nnc(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)s1	23145878	WHPDJFVSVISKQQ-FQEVSTJZSA-N	497.552	2.091	0	40	JEAB	
C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1	23257599	HMEXWFGAXPHJLL-OXHGWOFKSA-N	482.650	2.239	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c1	23718640	GOZLXPJZELUTKA-UHFFFAOYSA-N	450.561	2.300	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc(CS(C)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1	23867054	ZZLDHJRLDJQLRN-FQEVSTJZSA-N	472.519	2.259	0	40	JEAB	
COc1ccc(-c2nnn(C3CCN([C@@H]4CC(=O)N(c5ccccc5)C4=O)CC3)n2)cc1OC	25174561	MNJVEAWRTGEYRV-LJQANCHMSA-N	462.510	2.326	0	40	JEAB	
Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc2c1	26100203	IJQFZERAGSAGHU-OAQYLSRUSA-N	458.628	2.414	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)cc1	28002874	RUZLRYNBQNESLK-UHFFFAOYSA-N	491.591	2.083	0	40	JEAB	
O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c2)C1	31772891	DVYOQNREAZXGIR-JOCHJYFZSA-N	497.660	2.291	0	40	JEAB	
COc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)N1CCCc2ccccc21	32718819	YVZMCURRAZEIRG-SFHVURJKSA-N	478.592	2.096	0	40	JEAB	
COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@@H](C)N1CCN(C(=O)c2ccco2)CC1	35844213	BJGZBCSEBGEVFN-CQSZACIVSA-N	454.483	2.341	0	40	JEAB	
CCc1ccccc1NC(=O)Cn1c(=O)n(CCc2nc(C)no2)c(=O)c2cc3c(cc21)OCO3	62728255	PXUKZAIUADVOHX-UHFFFAOYSA-N	477.477	2.027	0	40	JEAB	
Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1	69924599	VIUAOXQAMLTDNP-MOPGFXCFSA-N	499.559	2.213	0	40	JEAB	
C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	95350721	ZKIIFTCVVDXNGU-SFHVURJKSA-N	497.086	2.441	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223386595	NUEVBEHHXXXULF-FQEVSTJZSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224065811	CAPDXFREMAQESG-SFHVURJKSA-N	491.610	2.066	0	40	JEAB	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](OC)(OC3(C)C)[C@H](O)C[C@@]4(C)[C@@H]1C2	225045959	ALJZEGCNMPANDZ-OZPOWROGSA-N	490.549	2.384	0	40	JEAB	biogenic,in-vitro
CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccccc2OCCN2CCOCC2)C1	257214439	CMABPDWDBIYJHE-SANMLTNESA-N	466.582	2.055	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NC[C@@H]2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409175954	FYQIVSOCGSHWIJ-KRWDZBQOSA-N	494.566	2.212	0	40	JEAB	
O=C(NCc1nccn1CC(F)(F)F)c1cncc(C(=O)NCc2nccn2CC(F)(F)F)c1	551159848	FWVQACOIGKUJHH-UHFFFAOYSA-N	489.380	2.459	0	40	JEAB	
O=C(NCc1cc(F)cc(F)c1)[C@@H]1C[C@@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2	2056225522	PGRGLNYWJIDGQE-KXBFYZLASA-N	458.387	2.454	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1sccc1C(N)=O	3359172	HCRISRCGJICYDN-QMMMGPOBSA-N	480.351	2.003	0	40	JEAB	
Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCN(CC(=O)NCCN(C)C)CC4)c(C)c3cc2c1C	8764925	TZMOFBWTBXEGEA-UHFFFAOYSA-N	496.608	2.137	0	40	JEAB	biogenic
Cn1nc(I)cc1C(=O)Oc1cccc([C@@H]2N[C@@H](C(=O)O)CS2)c1	8782766	YJGUVPVWDQFWNH-ZWNOBZJWSA-N	459.265	2.032	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)NCc1ccc2c(c1)OCO2	9366780	AXBISQVWBVTKQE-UHFFFAOYSA-N	467.551	2.300	0	40	JEAB	
COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc(OC)c1	9373015	QXXGFDWDEUMZJT-UHFFFAOYSA-N	498.941	2.174	0	40	JEAB	
CC(=O)c1cccc(NC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc32)c1	9409950	XVHHKYYASSDACA-UHFFFAOYSA-N	468.535	2.079	0	40	JEAB	
CCOc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)oc12	10386838	SXPIKTPVOZMEAZ-UHFFFAOYSA-N	458.492	2.465	0	40	JEAB	
O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12530337	DXWCLMOYEPXWAL-OAQYLSRUSA-N	495.561	2.054	0	40	JEAB	
CN(CC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1ccc2c(c1)OCCO2	12548328	AFWNVEOVGNIXCY-NRFANRHFSA-N	490.969	2.371	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2SCC(=O)N2CCCC2)NC(=O)N[C@H]1C	12696202	SLZBYMLHOFGJOE-AWEZNQCLSA-N	461.540	2.076	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1	13013938	GZQCJLPZBVXTBP-IBGZPJMESA-N	467.613	2.005	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)c1	13120178	GSASVVWGFGHPLZ-UHFFFAOYSA-N	482.584	2.461	0	40	JEAB	
Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1	13689723	HFYWXJCWHVCAFD-UHFFFAOYSA-N	491.635	2.204	0	40	JEAB	
C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	14069807	KOZWGEWWISZXHH-GDBMZVCRSA-N	461.569	2.108	0	40	JEAB	
CCCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	19940538	AJCDQWLSGFHOHB-UHFFFAOYSA-N	460.600	2.108	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)Cc2sc(-c3ccccc3)nc2-c2cccs2)c(=O)n(C)c1=O	20854323	HAOHQGJECRXCCG-UHFFFAOYSA-N	496.570	2.487	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C2CCN(C(=O)c3ccsc3)CC2)CC1	23073977	WJDCIVVUQHPHHF-UHFFFAOYSA-N	480.612	2.128	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1ccc(F)cc1	23074928	OWOWXUKEAPSXRP-HNNXBMFYSA-N	479.530	2.097	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CCc4ccccc4)CC3)CC2)cc1	24096904	SQODEASWWZDLBK-UHFFFAOYSA-N	471.623	2.483	0	40	JEAB	
CCN1CCN(c2ccc(NC(=O)CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2)CC1	35380157	SRYUODUJRVNQIC-CIAFOILYSA-N	497.665	2.385	0	40	JEAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(CC(=O)Nc2ccccc2Cl)CC1	96304938	WEOJUWPXVFQFHS-MRXNPFEDSA-N	458.946	2.330	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCCN(c4ncccn4)CC3)c2c1	105689883	CWNWRDILJGXDDA-OAQYLSRUSA-N	466.498	2.099	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@@]34C=C[C@H]2O4)cc1OC	108235123	YUVYIOPAEJPJSZ-PKDYZCKRSA-N	492.528	2.073	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(NS(C)(=O)=O)cc1Cl	216486308	BUVRVPWWQJVZRT-UHFFFAOYSA-N	457.961	2.165	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222569396	GMXXAKGQXNJZDC-OAHLLOKOSA-N	484.981	2.255	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c(OC)c1OC	223416982	MYSBKEJHLZBRGC-LBPRGKRZSA-N	458.483	2.462	0	40	JEAB	
CC[C@@H](NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223831883	NMBOIFHYJRSQHB-LJQANCHMSA-N	456.561	2.258	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCc1ccc(OC)c(OC)c1	225514289	BOBAACICRLGLNV-UHFFFAOYSA-N	492.594	2.025	0	40	JEAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O)N1CCOCC1	408673891	VYYMBQIIYVBPAA-ZRDDSIGQSA-N	481.346	2.244	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)c1	408683734	IQNSTMSKSPRDPA-UHFFFAOYSA-N	482.474	2.460	0	40	JEAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)C[C@@H]2CCCCO2)CCO1)N1CCOCC1	585284424	KVIBRQDSOYVGTB-XUZZJYLKSA-N	464.534	2.010	0	40	JEAB	
CNC(=O)CN1CC2(CCN(Cc3ccc(F)c(F)c3)CC2)COc2ccccc2S1(=O)=O	2055793562	VBCCAWNDCJIJCK-UHFFFAOYSA-N	479.549	2.376	0	40	JEAB	
COC(=O)Cc1ccc(OC(=O)COCCOCC(=O)Oc2ccc(NC(=O)OC)cc2)cc1	2061000088	GZLMQWCTDVZMMB-UHFFFAOYSA-N	475.450	2.125	0	40	JEAB	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccc(C)cc1C)c1nc2ccc(Cl)cc2[nH]c1=O	1631954	ZTPMQORLPXXNFA-MRXNPFEDSA-N	455.854	2.227	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6905058	OSOTXOMBOPRIPV-KRWDZBQOSA-N	491.570	2.171	0	40	JEAB	
COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)NC4CCCCC4)CO[C@H]23)c1	8636535	PFGSLUHJUWKKNF-WJFTUGDTSA-N	463.556	2.353	0	40	JEAB	biogenic,in-vitro
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O	9056569	ZHQCFLUDDFFPOY-XMHCIUCPSA-N	459.934	2.426	0	40	JEAB	
Cc1cc(C)n(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)n1	9224135	HRCKSTXKQBLFCF-UHFFFAOYSA-N	468.539	2.290	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4cccc(F)c4)[C@H]3SC2)s1	9431578	CEIIZOYRZHHUIO-BLLLJJGKSA-N	466.541	2.130	0	40	JEAB	
Cc1cc(C)n2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)nc2n1	9507563	SOKVJVNHYSRUAD-UHFFFAOYSA-N	497.002	2.146	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)C[C@@H](C)O1	9670195	FJDDTHWFVKDKHE-RTBURBONSA-N	472.611	2.489	0	40	JEAB	
O=C(CCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccc2c(c1)OCCCO2	9764388	DOIBZVBMSABJLK-XMMPIXPASA-N	480.517	2.322	0	40	JEAB	
CCOC(=O)C1=C(CSc2nc3cc(C(=O)OC)ccc3c(=O)n2Cc2ccco2)NC(=O)NC1	9959979	GNHPJRIJODGPNB-UHFFFAOYSA-N	498.517	2.047	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2cc(OC)ccc2OC)cc1	10232129	JVLCMDZKWJFVFZ-HXUWFJFHSA-N	465.466	2.414	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@@H]1CCS(=O)(=O)C1	12408089	XDNBIALEWKPTKN-QAPCUYQASA-N	460.581	2.145	0	40	JEAB	
CN(C)C(=O)[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1	12808733	HLTDNJAYAUSMJY-JOCHJYFZSA-N	488.562	2.231	0	40	JEAB	
CCCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)C1=O	12864859	JLQRIGPCBMQBKC-NTKDMRAZSA-N	487.578	2.433	0	40	JEAB	
CC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1	13502845	YZXQZEWHXYDVGD-TZIWHRDSSA-N	477.558	2.211	0	40	JEAB	
COc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1	14604673	NVICBMZPJCLVMI-HZPDHXFCSA-N	470.551	2.456	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccccc3Br)CC2)cc1	22732964	XOUYMBMMPTWECX-UHFFFAOYSA-N	482.400	2.194	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCC2(CC1)OCCO2	24995689	DRXURRDNAZOUTH-UHFFFAOYSA-N	462.490	2.472	0	40	JEAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)NCC(=O)O)S2)cc1	28066586	AQAINULSHRTKNY-RBUKOAKNSA-N	466.519	2.435	0	40	JEAB	
Cc1c(NC(=O)[C@@H]2CS[C@@H](Cc3ccccc3F)C(=O)N2)c(=O)n(-c2ccccc2)n1C	29459391	IRIVFISNRQAIEK-OALUTQOASA-N	454.527	2.405	0	40	JEAB	
COc1ccc(OC)c(CN2CCN(C(=O)c3cnn(-c4ccc(O)nn4)c3C(F)(F)F)CC2)c1	29984049	UOPGAPGPWJNYSN-UHFFFAOYSA-N	492.458	2.362	0	40	JEAB	
CN(C)C1(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)CCCCCC1	32703828	PBGYPMCIKNHZFD-UHFFFAOYSA-N	453.605	2.239	0	40	JEAB	
O=C(CNc1ccc(-n2cccn2)c(F)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	40155653	KMNCVHCNQQBDPU-UHFFFAOYSA-N	459.503	2.083	0	40	JEAB	
CN(C)S(=O)(=O)c1cc(NC(=O)C(=O)NCCc2nccn2Cc2ccccc2)ccc1Cl	62588318	VGOVNVFPJLLPTR-UHFFFAOYSA-N	489.985	2.133	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1Cl)c1cccs1	100230293	UDSCHJRNQONBLO-SFHVURJKSA-N	484.843	2.440	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1	103316454	JAHSNSXYXRBMCV-SFTDATJTSA-N	492.619	2.320	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222843989	UZCXLSKUHWQNRG-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223052468	RGLQLLSUQDTPBC-IBGZPJMESA-N	457.552	2.083	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)c2cc(N(C)S(C)(=O)=O)ccc2Cl)s1	224984505	LOAPWOPQDKPCQB-UHFFFAOYSA-N	450.951	2.105	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225466950	NKRLYSAVRQVWLH-IBGZPJMESA-N	460.600	2.241	0	40	JEAB	
Cc1cc(Nc2cccc(C3(C(=O)NCCO)CCN(C(=O)C4CCCCC4)CC3)n2)[nH]n1	257213309	CHAKMZUIXSJJOD-UHFFFAOYSA-N	454.575	2.406	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc1	408664311	ZJJNCMUVQGDWDL-IBGZPJMESA-N	481.505	2.175	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408667570	UKQSBXKHJIQOEL-RNHZEXENSA-N	470.522	2.401	0	40	JEAB	
C[C@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408702630	CBPKCHNPBVIKIF-MRXNPFEDSA-N	473.551	2.487	0	40	JEAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1	409042700	CFRHMJBDSZAQTA-QUYTYNJFSA-N	478.526	2.262	0	40	JEAB	
CCOc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1	3641239	IARPSEIYTBPIFO-OAQYLSRUSA-N	474.395	2.064	0	40	JEAB	
CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F	4001706	DDXCBQQMWCQTKJ-SFHVURJKSA-N	489.476	2.264	0	40	JEAB	
CCC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C1CCCC1	6501525	NDKDVQVOGIRVHE-RTBURBONSA-N	458.563	2.477	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1	9285796	YHWGJENCTXRZDG-UHFFFAOYSA-N	453.586	2.439	0	40	JEAB	
CCOC(=O)Cc1csc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)n1	9509107	DKEMOEGHYXKIKC-UHFFFAOYSA-N	497.664	2.491	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O	9549035	NMVXLHFDFTXQPV-UHFFFAOYSA-N	492.598	2.453	0	40	JEAB	
CC(C)c1nc(SCC(=O)Nc2nc3ccccc3s2)c2c(=O)n(C)c(=O)n(C)c2n1	11758097	RUQYBXKDBKTGLD-UHFFFAOYSA-N	456.553	2.491	0	40	JEAB	
O=C(O)c1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1	12508124	OZOFKQPJHZOVTM-UHFFFAOYSA-N	489.487	2.421	0	40	JEAB	
CCS(=O)(=O)Nc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1	12526387	IRAQXLSPYAZPAW-UHFFFAOYSA-N	471.988	2.248	0	40	JEAB	
COc1cc2c(cc1OC)[C@H](c1cc3cc(OC)c(OC)cc3[nH]c1=O)N(S(C)(=O)=O)CC2	13086029	KZKLAJSSXVHXHM-JOCHJYFZSA-N	474.535	2.470	0	40	JEAB	
CCn1cc(S(=O)(=O)N(c2ccc3c(ccn3C)c2)S(=O)(=O)c2cnn(CC)c2)cn1	14000310	IDALLTXOVISAMK-UHFFFAOYSA-N	462.557	2.195	0	40	JEAB	
Cc1ccnn1-c1ccc(C(=O)Nc2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)cc1	14021375	FUMWBOMBDODTPL-UHFFFAOYSA-N	483.594	2.434	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)[nH]n2)cc1	14344399	FSEVSFXEWVUDBV-UHFFFAOYSA-N	468.535	2.303	0	40	JEAB	
COc1ccc(NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1OC	16975848	ULNSCVGAGVWBEX-LPQFERQCSA-N	462.524	2.473	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCCNS(=O)(=O)c2cccc3nsnc23)c1C	19077180	ZLMMNLWEDYRHRP-UHFFFAOYSA-N	478.552	2.323	0	40	JEAB	
Cc1noc(C)c1CSCC(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21	21707493	HDHBLTVXIUCOAL-UHFFFAOYSA-N	451.570	2.135	0	40	JEAB	
O=S1(=O)C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1	22923864	FLIXOHCSNNXLRQ-TUQZLUKZSA-N	478.611	2.096	0	40	JEAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN(c2cnn(Cc3ccccc3)c(=O)c2Cl)CC1	25057511	UPOOHPXNCKYLLB-NRFANRHFSA-N	466.925	2.434	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1CC(=O)NCc1ccc(F)cc1	33528112	ILIHSSUUPFXLMG-AVJMSUBASA-N	486.590	2.260	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(CC(=O)NC4CC4)CC3)c2)C1	35326377	BXRLOXPBERETPQ-IAGOWNOFSA-N	497.061	2.043	0	40	JEAB	
O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1cc(C(F)(F)F)ccc1-n1cncn1	46586019	JCLWOUVQVCFGCI-UHFFFAOYSA-N	458.356	2.318	0	40	JEAB	
Cc1ccccc1Cn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C	57111024	NUKGFOKIMPGUQY-UHFFFAOYSA-N	476.556	2.252	0	40	JEAB	
COc1cccc(CNC(=O)CSc2ncnc3nc(N4CCOCC4)sc23)c1OC	57507064	MTOZARBBSOXBAH-UHFFFAOYSA-N	461.569	2.349	0	40	JEAB	
O=C(c1cc(F)ccc1F)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1	97125556	LMQCUAUMGHGUTM-HXUWFJFHSA-N	453.449	2.426	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4c(F)c(F)cc(F)c4F)C(=O)[C@@H]32)cc1	102846565	WYLIDOWQSVYIOH-FUHWJXTLSA-N	493.373	2.352	0	40	JEAB	
Cc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1	138632289	ZEAMFVIVLCVGGI-UHFFFAOYSA-N	459.568	2.143	0	40	JEAB	
O=C(Nc1nnc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1)c1ccccc1	224175111	MOODSHDIDPETBE-UHFFFAOYSA-N	487.563	2.026	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1NC(C)=O	408561652	UPICLTCGHBZTCD-UHFFFAOYSA-N	461.540	2.279	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@@](O)(COc2ccccc2)C1	585281815	BKTWDACWTFTIEE-SANMLTNESA-N	471.573	2.131	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1cccc(I)c1	2642964	VQMYUBUKSFLUOY-IBGZPJMESA-N	477.258	2.460	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(F)cc4F)[C@H]3SC2)s1	2803259	GLHUPJWYZGHKFR-MLGOLLRUSA-N	484.531	2.269	0	40	JEAB	
COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4cc(COc5ccccc5)nn4)CO[C@H]23)c1	4147935	JPKNYKSQASDFRA-FNAHDJPLSA-N	495.561	2.338	0	40	JEAB	biogenic,in-vitro
Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1C	6410178	XIIILCRBGCXLLG-UHFFFAOYSA-N	458.536	2.489	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	9153991	BBITVWQXPOPVFF-UHFFFAOYSA-N	493.014	2.249	0	40	JEAB	
CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1	9409666	MHCKTDOYKXBTEX-QFIPXVFZSA-N	472.611	2.330	0	40	JEAB	
O=C(NCc1nnc2ccccn12)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F	9466289	GAHWTEODSILMJE-GOSISDBHSA-N	453.499	2.074	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OCC(N)=O)c(OC)c2)sc(C)c1CC	9582400	ABVUHQJVTCMVMR-UHFFFAOYSA-N	478.523	2.464	0	40	JEAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccco3)n2)cc1OC	12480388	UJBCQVQIBZTABG-UHFFFAOYSA-N	468.514	2.038	0	40	JEAB	
CCOc1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCC1	12700356	MADZPZZNHDYJBJ-UHFFFAOYSA-N	467.569	2.494	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OC	12853427	CZECKYJVZIJOGH-UHFFFAOYSA-N	454.570	2.016	0	40	JEAB	
COc1cccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)CC2=O)c1	12971470	HSETUYSXEFHPCJ-LJQANCHMSA-N	471.579	2.198	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	13041939	IRHPGGICIQKACJ-IBGZPJMESA-N	488.610	2.222	0	40	JEAB	
COc1ccc(C(=O)N2CCC[C@H](C(N)=O)C2)cc1S(=O)(=O)N1CCCc2ccccc21	13096369	ORCDXEVIIFIGOA-SFHVURJKSA-N	457.552	2.174	0	40	JEAB	
C[C@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1	14134593	HTCLSXPQYAGKPJ-LLVKDONJSA-N	450.786	2.076	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)cc1	14199573	MPCMWTGLQATEME-UHFFFAOYSA-N	473.576	2.230	0	40	JEAB	
O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	15933251	FQLDJTMAXZBZND-UHFFFAOYSA-N	460.943	2.042	0	40	JEAB	
C[C@H](O)[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16010194	IELZRDWZZNFRMY-MESGYOSKSA-N	460.317	2.295	0	40	JEAB	
COc1cc2c(c(OC)c1OC)-c1cc/c(=[N+](/C)CC(OC)OC)c(O)cc1[C@H](NC(C)=O)CC2	16946611	ADNUCILXLLUQAP-LJQANCHMSA-O	487.573	2.229	0	40	JEAB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)N[C@@H]2CCS(=O)(=O)c3ccccc32)C(C)C)c1	32841211	CLECCAWYCOGHAV-CTNGQTDRSA-N	460.552	2.493	0	40	JEAB	
O=C(COc1ccccc1C(F)(F)F)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	32854451	XDJMVKOWPQLGBU-UHFFFAOYSA-N	458.458	2.422	0	40	JEAB	
COc1cc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)cc(OC)c1OC	33175684	IZTUPSBGOISVRM-UHFFFAOYSA-N	451.439	2.348	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCCc3c[nH]c4ccccc34)CC2=O)cc1	36357779	BTBITCYLWDMFHW-QGZVFWFLSA-N	454.552	2.130	0	40	JEAB	
O=C(CN1CCN(C(=O)CNC(=O)c2cccs2)CC1)Nc1ccccc1C(F)(F)F	36379692	IMIBXLJOGGKPMV-UHFFFAOYSA-N	454.474	2.280	0	40	JEAB	
Cc1cc(-n2c(C)cc(C(=O)CN3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c2C)no1	36385398	QXFYRJIEVAOZSB-UHFFFAOYSA-N	461.544	2.185	0	40	JEAB	
CC(C)N(C(=O)CCNC(=O)c1ccoc1)C1CCN(C(=O)CCNC(=O)c2ccoc2)CC1	58210543	DVISIPVKGBVXOI-UHFFFAOYSA-N	472.542	2.041	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nnnn1-c1ccccc1)n2Cc1ccccc1Cl	96306467	IDWDFDQAMIATJL-UHFFFAOYSA-N	466.914	2.252	0	40	JEAB	
COC(=O)c1cc(C)sc1N1C(=O)[C@@H]2CN[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O	102801017	KSVQAJLAFJINBI-QRVQBPJGSA-N	490.335	2.162	0	40	JEAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCCN2CCOCC2)cc1	222962291	WZPRHIZOIDUAAJ-HXUWFJFHSA-N	499.608	2.121	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223087892	NGNHQKGRZINCIY-NRFANRHFSA-N	460.600	2.161	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2	224998051	ZDULRKCVZLLCRI-UHFFFAOYSA-N	461.540	2.437	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)s1	225349086	YEDYXCMLQMTCKO-UHFFFAOYSA-N	458.587	2.297	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C	409342116	CALTZWIXJVUPKI-UHFFFAOYSA-N	457.487	2.402	0	40	JEAB	
CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@]1(O)CCCN(c2ncccn2)C1	585271095	QRXRFIDTWHMBKO-VWLOTQADSA-N	453.587	2.331	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cccc(F)c4F)C3)CC2)c1	585287877	UHWWMUUDVPHBTP-DHLKQENFSA-N	478.536	2.181	0	40	JEAB	
O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2	2056225519	PGRGLNYWJIDGQE-BEFAXECRSA-N	458.387	2.454	0	40	JEAB	
COc1cccc(NC(=O)N2CCN(C(=O)[C@@H](Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)c1	4388834	LNPIPTRJAKMKBI-OAQYLSRUSA-N	484.553	2.136	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1	8755660	OMHTYCDYAQZFTF-UWJYYQICSA-N	482.562	2.292	0	40	JEAB	
NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc(C(N)=O)c1	9120261	CZJVANHCIBXWHC-UHFFFAOYSA-N	474.445	2.216	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)NC(=O)N[C@@H]1C	9315816	FIQVPRMCEMJTHH-CQSZACIVSA-N	462.462	2.061	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1ccc(F)cc1	9410371	VHXBBSIPFNADCD-UHFFFAOYSA-N	465.522	2.188	0	40	JEAB	
COc1ccc(CNC(=O)CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1	9418321	HFFOLDHACGIULJ-SFHVURJKSA-N	477.558	2.058	0	40	JEAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)C1	9781612	QYYSIVXJLRSUIB-GJZGRUSLSA-N	451.570	2.253	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9832190	XWZLQPINWAXYMJ-XMMPIXPASA-N	482.562	2.193	0	40	JEAB	
Cc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(N)=O)c(=O)n(C)c4nc23)cc1Cl	10271936	BELJAWJSZKCJFG-UHFFFAOYSA-N	462.897	2.253	0	40	JEAB	
CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NC2CC2)c2ccccc21	12408602	GKHQQDIHUHFOTG-ZHZULCJRSA-N	452.536	2.345	0	40	JEAB	
O=C(c1cc(Cl)c2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12598943	YNDQBKUIFHRSHE-UHFFFAOYSA-N	480.926	2.377	0	40	JEAB	
Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2sc(=O)[nH]c2C)CC1	12924780	DOMOBIGHCVHWPB-UHFFFAOYSA-N	499.977	2.178	0	40	JEAB	
CC[C@@H](c1nnc(SCC(=O)NCCN2C(=O)CSC2=O)n1Cc1ccccc1)N(C)C	13102239	OZKQWINFVNNHQP-INIZCTEOSA-N	476.628	2.243	0	40	JEAB	
COc1cc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCC4=O)cc3)C2=O)cc(OC)c1OC	14162275	DLNHAGWMTZAQLU-VWLOTQADSA-N	496.520	2.245	0	40	JEAB	
COc1ccc(CC(=O)N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)c(OC)c1OC	14201028	DIMLRAMUALSHPY-FQEVSTJZSA-N	461.946	2.279	0	40	JEAB	
Cc1ccc(N(Cc2nnc(SCC(=O)NCc3ccccc3)n2C)S(C)(=O)=O)cc1	15019671	CNEDNTNIDDQAHB-UHFFFAOYSA-N	459.597	2.498	0	40	JEAB	
O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(c2ncccn2)CC1	21275054	JVMOGSLLYYRECW-UHFFFAOYSA-N	456.550	2.332	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1	24989040	PBAAIJWROBOQSK-MRXNPFEDSA-N	473.551	2.438	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CNC(=O)NCc3ccccc3)CC2)c1C	26543702	UQTYGOGSCYFSDH-UHFFFAOYSA-N	472.611	2.253	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	27416381	GHSOQFQRLTXUIY-MRXNPFEDSA-N	463.531	2.241	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)COc2ccccc2C(=O)NCc2ccccc2)CC1	36385144	FOQKDSZDNGFBSN-UHFFFAOYSA-N	466.582	2.054	0	40	JEAB	
CCCn1cc(C(=O)NC[C@H]2CCCO2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	49400482	IBVPWYLISRXAHZ-QGZVFWFLSA-N	496.033	2.366	0	40	JEAB	
CCCCN(C(=O)COC(=O)c1cc(C)n(-c2cc(C)on2)c1C)[C@H]1CCS(=O)(=O)C1	49590145	IMQJCALAPUFMSF-KRWDZBQOSA-N	451.545	2.363	0	40	JEAB	
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC[C@H]2CCN(c3ccc(F)cc3)C2)c1	58307418	XTEPITYNOYKUEP-CQSZACIVSA-N	450.488	2.204	0	40	JEAB	
COc1cc(C(=O)Nn2c(C)c3c(=O)n(-c4ccccc4)[nH]c3cc2=O)cc(OC)c1OC	59707470	DHGNNZAQRFLNCJ-UHFFFAOYSA-N	450.451	2.199	0	40	JEAB	
O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1	97136721	YWOXEKYBZAXTQE-HXUWFJFHSA-N	453.449	2.426	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1	103513929	GKJAFZSRTUSKNQ-GFRNBQLOSA-N	459.458	2.063	0	40	JEAB	
C[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223854998	IBGCSQQEVXMKEQ-OAHLLOKOSA-N	482.580	2.242	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224698626	XQABBLIZDZUPRV-GOSISDBHSA-N	471.579	2.473	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCC2(c3ccccc3)CCOCC2)cc1OC	224783334	DFURBWDXIOCFLK-UHFFFAOYSA-N	462.568	2.189	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2	224848762	RZYJHWJDYAIGHP-UHFFFAOYSA-N	496.607	2.404	0	40	JEAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)c1	225663419	RLDQICLOWRTAHJ-QGZVFWFLSA-N	487.578	2.172	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1	225944210	QDXQXXNQOQPEAY-SFHVURJKSA-N	457.549	2.004	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)n1	226026820	HMHPTIRCRXTWGG-UHFFFAOYSA-N	463.560	2.352	0	40	JEAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H](C4=Cc5sc(=O)[nH]c5S[C@H]43)[C@H]2C1=O)Nc1ccc(F)cc1	238937238	UPDRMJKKSURTCA-SPYBKHFWSA-N	457.508	2.323	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1	408667444	TZJCWVKSHJWEOR-NHUSPQTBSA-N	468.506	2.177	0	40	JEAB	
NC(=O)[C@@H]1CCCN(Cc2cccc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccnc3)c2)C1	521734690	ULJFMNLMSKZPBU-FTJBHMTQSA-N	499.615	2.436	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3CCC4(CCCCOCCNC(=O)[C@H](C)NC4=O)CC3)on2)cc1	643564137	NRDQNMZISBHPCN-SFHVURJKSA-N	498.580	2.394	0	40	JEAB	
CN1CC2(CCN(C(=O)c3ccccc3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	643574080	ASMYKXWOAJULNP-FCHUYYIVSA-N	452.551	2.114	0	40	JEAB	
COc1ccc(C(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C)cc1	883731	KCQFECGVLRIIPE-UHFFFAOYSA-N	488.591	2.487	0	40	JEAB	
O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(F)c4)n3)CO[C@H]12)c1ccc2c(c1)OCO2	8296188	DMASTBBVDUAENW-MOXQZVSFSA-N	464.453	2.388	0	40	JEAB	biogenic,in-vitro
COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	9189940	VLHOBYQKDCXNSK-SANMLTNESA-N	475.476	2.401	0	40	JEAB	
C[C@@H]1CSC(N(C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccc(Cl)cc2)=N1	9224085	VMNGNTBKLITNTP-CYBMUJFWSA-N	474.974	2.392	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccco1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	10754839	GFIVHVCOUZMFBQ-GQCTYLIASA-N	454.888	2.149	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)C1CCCCC1	12815323	YVNMABPENRTXMV-LPHOPBHVSA-N	480.583	2.334	0	40	JEAB	
CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1	14185671	NRXODEJOZQZGSV-QHCPKHFHSA-N	472.567	2.466	0	40	JEAB	
Cc1c(C(=O)O[C@H](C(=O)N2CCOCC2)c2ccccc2)sc2nc3n(c(=O)c12)CCC3	14245520	KYSVQLIKRQQFJA-SFHVURJKSA-N	453.520	2.470	0	40	JEAB	
O=C(C[C@@]1(O)C(=O)N(CN2CCC3(CC2)OCCO3)c2ccccc21)c1ccc2c(c1)OCO2	20428588	PKBXPJXWSGSCHQ-VWLOTQADSA-N	466.490	2.019	0	40	JEAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1	20853172	RTDACYSMODEFJV-UHFFFAOYSA-N	487.534	2.428	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cccc2ccccc12	22229345	KYCAEBIIJHPYBB-UHFFFAOYSA-N	453.520	2.116	0	40	JEAB	
CCCn1c(CN2CCN(c3ccccn3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	23957092	WJHBNAPAOHAWCD-UHFFFAOYSA-N	484.626	2.184	0	40	JEAB	
CCCn1nnnc1Cn1c(CN2CCOCC2)nc2scc(-c3cccs3)c2c1=O	23982399	PYQRCCCGGZCEAK-UHFFFAOYSA-N	457.585	2.464	0	40	JEAB	
CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)CC(=O)Nc1ccc(OC)cc1	24816568	ZHEGZPFEFJGADX-IBGZPJMESA-N	472.567	2.390	0	40	JEAB	
O=C(CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1)N[C@H]1CCS(=O)(=O)C1	24840950	OKUPXFYEMDZZJZ-INIZCTEOSA-N	468.044	2.489	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)CC1	25170144	XZFVFDYEMRHBIC-CYBMUJFWSA-N	494.433	2.401	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCCN(c4ncccn4)CC3)c[nH]c2c1	31817917	XJDNWAZNOJYWQK-OAQYLSRUSA-N	466.498	2.099	0	40	JEAB	
CCn1c(SCC(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)nnc1-c1ccco1	32788146	ZMUYAEBDNITGQH-LJQANCHMSA-N	483.550	2.303	0	40	JEAB	
CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(CC(=O)NC(C)C)nc12	64581261	RPTGSRNYPGALQN-UHFFFAOYSA-N	482.585	2.054	0	40	JEAB	
Nc1nc(N2CC(=O)N(CCc3ccccc3)C(=O)C2)ncc1C(=O)NCc1ccc(F)c(Cl)c1	71772205	VXNSUICKNWHSPT-UHFFFAOYSA-N	496.930	2.199	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)CC1	84025679	RDAZEGPGOXVUBP-UHFFFAOYSA-N	471.461	2.053	0	40	JEAB	
O=C(CN1CCN([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccccc1Cl	84519424	PNZZWHUGQJVLOH-QHCPKHFHSA-N	456.974	2.496	0	40	JEAB	
COc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCSCC2)cc1OCC(N)=O	96232573	QOHYNQWMGFDLHY-SFHVURJKSA-N	464.569	2.304	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224108776	OKLDHRZAKAPCKI-FQEVSTJZSA-N	491.610	2.413	0	40	JEAB	
CCn1c(CCCC(=O)N2CCC[C@@]3(CC2)Cc2c(n(C)c(=O)n(C)c2=O)O3)nc2ccccc21	257272342	NCBFMTRFXVJAKO-AREMUKBSSA-N	479.581	2.163	0	40	JEAB	
CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)Cn1ccc(O)nc1=O	257324679	WPRIKPBMDBWBPU-OWCDONTQSA-N	464.566	2.341	0	40	JEAB	
COC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408597889	WESPAKDSFDGKGA-KDOFPFPSSA-N	455.374	2.490	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCc3ccccn3)cc2)cc1OC	409206841	MDYKMCCRMKZVIE-UHFFFAOYSA-N	485.562	2.315	0	40	JEAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)CC[C@@H]2CCCO2)CCO1)N1CCOCC1	585286343	ZBAFEWZVHYDHSW-RDPSFJRHSA-N	464.534	2.010	0	40	JEAB	
COCCNC(=O)c1nnc2n1CC[C@]1(CC2)CCN(C(=O)c2cccc(OC(C)C)c2)C1	1614941139	NSJDRQCNPLLKIE-DEOSSOPVSA-N	455.559	2.310	0	40	JEAB	
CN(C)C(=O)[C@@]12CCC3(CCN(C(=O)c4cccc(Cl)c4)CC3)[C@@H]1CN(S(C)(=O)=O)C2	2055795867	LAHLTASUTRNZDJ-PGRDOPGGSA-N	468.019	2.322	0	40	JEAB	
COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCOCC3)nnc12	3450055	LDYDSJQVYBZHSQ-UHFFFAOYSA-N	465.535	2.052	0	40	JEAB	
C[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1	4057949	ISAHWWHIEVLAEH-INIZCTEOSA-N	495.985	2.368	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	8789955	CYUKBVOPAXCBNU-XVIHEJCXSA-N	481.936	2.476	0	40	JEAB	biogenic
COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)NC1CC1	8851539	BMTFSZGVXMOADL-LBPRGKRZSA-N	462.480	2.049	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1	9413219	QRZHRRVDJITTPZ-UHFFFAOYSA-N	459.524	2.347	0	40	JEAB	
COc1ccc(CNC(=O)CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1	9418320	HFFOLDHACGIULJ-GOSISDBHSA-N	477.558	2.058	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc2ccccc2n1	9509732	PGBDYKDHNGKFSQ-UHFFFAOYSA-N	482.562	2.345	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1	9631470	KJDXVHIARWHPBP-UHFFFAOYSA-N	481.939	2.114	0	40	JEAB	
COc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCC(=O)N1CCOCC1	9712434	KRKDFMMTEGMJPX-UHFFFAOYSA-N	455.511	2.022	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N(C)C	9716302	AOEOYPSFZIYHLO-UHFFFAOYSA-N	490.534	2.161	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	9806598	WLGSXPUJIBNMBQ-INIZCTEOSA-N	464.540	2.304	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nnc1[C@H]1COc2ccccc2O1	9882426	YUYOXQXDHLYGQU-QGZVFWFLSA-N	485.591	2.466	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	9955281	XWKJGRXXPAVIML-UHFFFAOYSA-N	459.524	2.456	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(F)cc1)NCCNC(=O)COC(=O)/C=C/c1ccc(F)cc1	9963980	VAWXCTLJMJZWRC-YDWXAUTNSA-N	472.444	2.010	0	40	JEAB	
C[C@@H]1CN(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	10210951	MXAJCXZBMQXXPP-HZPDHXFCSA-N	490.534	2.051	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c(OC)c1	12604867	MJZSFRQUCLKTTN-MRXNPFEDSA-N	473.551	2.480	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O	12891186	TZXRJUAXSVUAFU-XMMPIXPASA-N	484.578	2.292	0	40	JEAB	
CC(=O)c1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1	12950991	IIPBSSMVHXWZSQ-UHFFFAOYSA-N	455.540	2.258	0	40	JEAB	
O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	13119603	MUFIUQWUNZHICX-UHFFFAOYSA-N	479.942	2.115	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1	13692474	BVXCFFJTNCZTBS-CYBMUJFWSA-N	466.537	2.401	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCCN1C(=O)NC(C)(C)C1=O	14083765	HIHDZGMPMZOHRH-UHFFFAOYSA-N	480.587	2.309	0	40	JEAB	
COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N(C)CC(=O)N2CCN(C)CC2)cc1	14231546	RVOAUBHZQVQYPW-UHFFFAOYSA-N	461.566	2.453	0	40	JEAB	
COc1cc(CNC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc(OC)c1OC	15137303	XXFDYTUTFLVRGG-UHFFFAOYSA-N	459.318	2.052	0	40	JEAB	
C[C@@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	16025271	NDMTYJSLHZTMPI-ZPDOKQEQSA-N	454.324	2.432	0	40	JEAB	
COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1OC	19797266	YIWABJPGIPXWKQ-PXNSSMCTSA-N	474.000	2.129	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	20566504	CFVUVCXNQXAHBL-BTKWVRSESA-N	481.524	2.462	0	40	JEAB	
O=C(c1ccc(-n2ccnc2)nc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	25152477	CBUOQVBVFFINID-UHFFFAOYSA-N	461.913	2.429	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	32819163	DAGRPRJODFWDGM-UHFFFAOYSA-N	464.494	2.140	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccccc2CN2C(=O)CNC2=O)cc1	32878971	KLLIMOSZIUQXLL-INIZCTEOSA-N	472.567	2.260	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)c(C)c1	32910254	WMSVGIPPCFCSMS-UHFFFAOYSA-N	474.579	2.457	0	40	JEAB	
O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1	35399874	JFAYLYYHJHEVBJ-UHFFFAOYSA-N	462.525	2.421	0	40	JEAB	
CCN1CCN(c2nc3ncn(CC(=O)N[C@H](C)CCc4ccccc4)c(=O)c3s2)CC1	67225932	YPCXOTMUZFZNJU-QGZVFWFLSA-N	454.600	2.132	0	40	JEAB	
C[C@@]12CCC(=O)N1[C@H](C(=O)NCCN1C(=O)S/C(=C/c3ccc4c(c3)OCO4)C1=O)CS2	97986191	RFPSBHYZZFDAJO-IFNUTKLGSA-N	475.548	2.022	0	40	JEAB	
C[C@@H]1CC(=O)[C@H](CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[C@H]1C[N+](=O)[O-]	104109900	DRHWYVUTMJLBFU-XYPHTWIQSA-N	491.488	2.046	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	217620037	NAGBRRLNSAIHDO-UQBAIYPQSA-N	472.544	2.088	0	40	JEAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccccc3C(=O)N3CCOCC3)s2)cc1	225283711	MLXVPLGURSHLKM-UHFFFAOYSA-N	487.563	2.372	0	40	JEAB	
CCCn1c(=O)oc2cc(NC(=O)CN3C[C@]4(NC(C)=O)CNCC[C@@H]4[C@H]3c3ccccc3)ccc21	257205817	BASDNDIRWDKGJF-FZBZCGEPSA-N	491.592	2.484	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1	408583564	IKCUBBNKFBLJMT-UHFFFAOYSA-N	487.987	2.226	0	40	JEAB	
CN(c1cccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1)S(C)(=O)=O	409134843	PPMPMJMOCFLELN-UHFFFAOYSA-N	490.401	2.250	0	40	JEAB	
CCNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1	3454657	MKLQEYATGVKPRR-CYBMUJFWSA-N	454.508	2.499	0	40	JEAB	
CC1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C[C@@H]2CCCO2)CC1	6148938	ZVJVSEYJRFNHDP-JTSKRJEESA-N	466.542	2.286	0	40	JEAB	
CN1C(=O)/C(=C/c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccc(Br)cc23)NC1=S	6287778	LTPIXYILEKGSDG-DCOUHSHFSA-N	477.384	2.386	0	40	JEAB	
Cc1nc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)sc1C	6300179	SGLQQWNWISXDHW-UHFFFAOYSA-N	470.580	2.286	0	40	JEAB	
COc1cccc(CNC(=O)CCNC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)c1	8991684	QERMVBDMDDGCQH-UHFFFAOYSA-N	463.538	2.350	0	40	JEAB	
CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NC3CC(C)(C)NC(C)(C)C3)[C@@H]4C2=O)cc1	9134417	CZQSEWAPEQJEMY-VLECTGLKSA-N	466.582	2.357	0	40	JEAB	
COc1cccc(NC(=O)COC(=O)CCCCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1	9509754	JEDUWRDDEOOUMT-UHFFFAOYSA-N	492.550	2.487	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)N[C@@H]1CCS(=O)(=O)C1	9663930	MAMRIHYOWFAJBG-CYBMUJFWSA-N	465.503	2.059	0	40	JEAB	
Nc1c(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c(=O)[nH]c(=O)n1C1CC1	9716297	LGKNNNUSEMBLBT-UHFFFAOYSA-N	479.497	2.211	0	40	JEAB	
Cc1ccc(NC(=O)CSCC(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1	9742674	QUSCZEULHFZFLE-FQEVSTJZSA-N	490.603	2.430	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1C	10034429	MXJZNCRTDQBDKA-MRXNPFEDSA-N	457.577	2.398	0	40	JEAB	
C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(NC(=O)C(F)(F)F)cc3)cc2)C1=O	11904160	QZTMUESVWNJVKU-NSHDSACASA-N	491.469	2.301	0	40	JEAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1	11906663	YREONDHWFKDXJD-UHFFFAOYSA-N	453.542	2.384	0	40	JEAB	
Cc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	12557482	STBYJXGTSZCFTA-QGZVFWFLSA-N	475.567	2.266	0	40	JEAB	
O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1	12561231	UWADBEUJQAYWEF-UHFFFAOYSA-N	497.669	2.116	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1	12645126	AOCMTZRSIFJDHM-UHFFFAOYSA-N	485.465	2.097	0	40	JEAB	
O=c1c(Cl)c(N2CCN(Cn3nnc(-c4ccc(F)cc4)n3)CC2)cnn1-c1ccccc1	12936410	DEMQNCWLWZWPRD-UHFFFAOYSA-N	466.908	2.458	0	40	JEAB	
COC(=O)c1cc(CNC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)ccc1OC	13001347	ASAUHTHLIHXTCL-UHFFFAOYSA-N	452.504	2.338	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1	13010624	PFNGMXQLANQETA-QFIPXVFZSA-N	479.574	2.083	0	40	JEAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc(Br)s1	13137899	XOWPNMJKLIZVLL-VIFPVBQESA-N	457.327	2.364	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1	13502848	JTOHHTAMQJVPSY-REWPJTCUSA-N	491.585	2.457	0	40	JEAB	
Cc1c(C)n(CCN2CCOCC2)c2ncn3nc(CCCN4C(=O)c5ccccc5C4=O)nc3c12	20623151	GXGHGVWIYOQDSJ-UHFFFAOYSA-N	487.564	2.257	0	40	JEAB	
CCCCCN(C(=O)CCn1cnc2sccc2c1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O	22241094	HBOYDDFXDLEAII-UHFFFAOYSA-N	474.587	2.304	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)cc1Cl	22248149	CYLLHWIDDZOUMZ-IBGZPJMESA-N	452.960	2.487	0	40	JEAB	
CN(CC(=O)N1CCN(Cc2ccccc2)CC1)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	23819983	XTPQHJKBCGOKCZ-XMMPIXPASA-N	492.620	2.398	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(S(C)(=O)=O)cc1	24213117	GXEZXELVJHWDDJ-GOEBONIOSA-N	456.611	2.430	0	40	JEAB	
O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1	32704807	XMSZJXZKXGDWJJ-UHFFFAOYSA-N	479.562	2.363	0	40	JEAB	
O=S(=O)(c1ccc(N2CCN(Cc3nc4ccccc4s3)CC2)nc1)N1CCOCC1	33010753	GGDZGBMCJJJBSB-UHFFFAOYSA-N	459.597	2.034	0	40	JEAB	
CCn1nc(-c2ccc(C)c(S(=O)(=O)N3CCC(C(N)=O)CC3)c2)c2c(c1=O)CCCC2	46027563	MKWQQAUXJQVRAS-UHFFFAOYSA-N	458.584	2.003	0	40	JEAB	
CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(c3ccccn3)CC2)=C1C(=O)OC	57415770	UFEWXYYQMRKDHG-JOCHJYFZSA-N	451.527	2.084	0	40	JEAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100872212	FKMRIPWFFVLOAJ-PBEUZJTRSA-N	472.544	2.003	0	40	JEAB	
CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	100901981	BHTSHVJHWUBXDJ-ZZAHGBDASA-N	485.587	2.414	0	40	JEAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3ncn[nH]3)cc2)cc1	222704332	VWNTUYTVCFUFFG-UHFFFAOYSA-N	477.568	2.292	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223629537	GLSKDBLTRUDMKD-GOSISDBHSA-N	471.579	2.473	0	40	JEAB	
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2cnnc(N3CCOCC3)c2)CC1	224333067	MGLWHMCFRMSADB-UHFFFAOYSA-N	458.371	2.131	0	40	JEAB	
CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNS(=O)(=O)c4cn(C)cn4)OCC[C@@]31C2	257283606	OYZJUPJUCVJDFV-WJTVCOANSA-N	452.621	2.071	0	40	JEAB	
COc1ccc(C)c(NC(=O)CN2[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]2c2ccccc2)c1	257292999	QNTGZUXHGMNJBV-FIXSFTCYSA-N	452.555	2.351	0	40	JEAB	
Cc1cc(C(F)F)n2nc(C(=O)N(C)C[C@]3(O)CCCN(c4ccnc5cccnc45)C3)nc2n1	2037880129	DSARSSDLGOVSBW-HSZRJFAPSA-N	482.495	2.417	0	40	JEAB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)C(C)C)c1	8687292	FJINASHMEUDROG-QFIPXVFZSA-N	470.478	2.215	0	40	JEAB	
O=C(COC(=O)c1ccccc1OCCOc1ccccc1)NCCN1C(=O)CSC1=O	9515247	KBYYQCPUEQMTTA-UHFFFAOYSA-N	458.492	2.113	0	40	JEAB	
O=C(NC1CC1)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1	9717031	HFZRSLSIAKTMHF-UHFFFAOYSA-N	498.605	2.452	0	40	JEAB	
CC1CCN(CCCNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)CC1	10540698	AKIXXZMBHXAOEX-UHFFFAOYSA-N	493.411	2.295	0	40	JEAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1)c1ccc(F)cc1	12490826	XEYGXNROJQRBSS-WBVHZDCISA-N	458.519	2.080	0	40	JEAB	
C[C@H]1CN(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@@H](C)O1	12765717	UKVWFXOCFMPDIN-KDURUIRLSA-N	463.644	2.192	0	40	JEAB	
O=C1c2ccccc2C(=O)N1CCc1nnn(C[C@@H](O)COc2ccc(Cl)cc2Cl)n1	12773500	RYVYXYUQNXUBPG-CYBMUJFWSA-N	462.293	2.259	0	40	JEAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C1=O	12802239	RORZHUWDSXVEIJ-HXUWFJFHSA-N	450.846	2.333	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C	12984076	WLHXKMWZNSQPNY-INIZCTEOSA-N	477.539	2.039	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc2c(c1)OCCO2	13164227	HTQFCHHEXYNIRA-UHFFFAOYSA-N	466.537	2.102	0	40	JEAB	
CCN(CCc1ccncc1)S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1C	13727133	JXBLJSSBZMBXQT-UHFFFAOYSA-N	465.597	2.346	0	40	JEAB	
Cc1cc(C)c(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)[nH]1	14749864	AMRNIZZBSZMORN-UHFFFAOYSA-N	488.592	2.231	0	40	JEAB	
C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	15407941	KZVXKGHPIGIWAB-HNNXBMFYSA-N	496.511	2.386	0	40	JEAB	
CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2cc(S(N)(=O)=O)ccc21	19109987	FENYLPRINNXVFU-UHFFFAOYSA-N	490.607	2.398	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	19220893	ZHUYCJAKVVXUCL-DEOSSOPVSA-N	489.580	2.390	0	40	JEAB	
O=C(c1ccccc1Cl)N1CCN(CN2C(=O)C(=O)N(CCc3cccs3)C2=O)CC1	23820103	PPYBWDZRHJRASC-UHFFFAOYSA-N	460.943	2.150	0	40	JEAB	
COCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC3CCCCC3)cc2C1=O	24474244	HPMSPNGORUYSPN-CQSZACIVSA-N	459.499	2.023	0	40	JEAB	
CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1	24705751	GMNYIDJEVSWGIR-FQEVSTJZSA-N	471.604	2.455	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(CCN2CCCC2)CC1	24836215	GOYFFZOJEFHYEM-UHFFFAOYSA-N	478.659	2.114	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)C3CCN(S(=O)(=O)CCCc4ccccc4)CC3)ccc21	26111693	GMHYKGJYFHIBJA-UHFFFAOYSA-N	470.595	2.490	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)OCCCCN1C(=O)c2ccccc2C1=O	32738767	ABDJEZMIHIYMFD-UHFFFAOYSA-N	473.503	2.241	0	40	JEAB	
O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	33028238	ZIWSJCVYNXDVIF-ICSRJNTNSA-N	453.520	2.000	0	40	JEAB	
Cc1csc(CC(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)n1	36385395	VMMGRXATMSWNSV-UHFFFAOYSA-N	459.963	2.011	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2	36408789	AWULUYARHQGFSC-DLBZAZTESA-N	466.538	2.331	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(OC)c(OC)c5)C(=O)[C@H]43)n2)cc1OC	49002715	WTXUKZTWKJJPSH-UXHICEINSA-N	494.464	2.264	0	40	JEAB	
CC(C)CCn1c(CN2CCN(c3ncccn3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	62734792	DKUUDZUMGFTROR-UHFFFAOYSA-N	488.596	2.093	0	40	JEAB	
Cc1nc(S(=O)(=O)NCCC(=O)NCC2(c3cccc(Br)c3)CCOCC2)cn1C	69950341	GPWMCPAEISJYDR-UHFFFAOYSA-N	499.431	2.024	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(F)cc1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O	97996842	OYOMJEOHZGNFMP-NBVRZTHBSA-N	477.539	2.347	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222553028	VHPXUGXWNYNWOG-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223446461	MSTJXSHYWPIYTP-OAQYLSRUSA-N	494.589	2.001	0	40	JEAB	
CCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	223536799	BOAUIPVUZVGPDK-QFIPXVFZSA-N	461.584	2.183	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223584637	HGDDRLASLNEWKF-SFHVURJKSA-N	478.590	2.300	0	40	JEAB	
C[C@@H](Oc1ccccc1Cl)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224468835	VIXGFKAXHAQYDN-MRXNPFEDSA-N	468.959	2.323	0	40	JEAB	
COc1ccc(NC(C)=O)c(NC(=O)CN2CC[C@@H]3[C@@H](c4ccccc4)N(C)C[C@]3(NC(C)=O)C2)c1	257252222	JTZHDMDEAIWXIA-XCRWMPKNSA-N	493.608	2.476	0	40	JEAB	
COCC(=O)Oc1cc2occ(-c3ccc([C@@H](OC)C(=O)O)cc3)c(=O)c2cc1OC(=O)COC	263583725	VXMNPVWEHIKFKJ-HSZRJFAPSA-N	486.429	2.336	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)CC1	408620766	LSQBOUREZWSAGP-UHFFFAOYSA-N	452.360	2.056	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408654332	GHGGUMXBVWWGCG-WYZBVHOTSA-N	470.522	2.401	0	40	JEAB	
O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCCCO	643571331	GPCNTZORPKDJGL-UHFFFAOYSA-N	453.583	2.409	0	40	JEAB	
COc1ccc(CCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c(OC)c1	2691811	ITYZJQMXIOQWNQ-QUCCMNQESA-N	475.592	2.357	0	40	JEAB	
COc1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](n4cc(CN(C)Cc5ccccc5)nn4)CO[C@H]23)cc1	5434154	ZHPISHJZWJVZCN-CJRSTVEYSA-N	478.553	2.448	0	40	JEAB	biogenic,in-vitro
Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1Cl	6321424	KMHZQARGLVYCCK-UHFFFAOYSA-N	480.078	2.450	0	40	JEAB	
Cc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)s1	6552185	ZRIALGWJOMDBSO-UHFFFAOYSA-N	479.613	2.157	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)cc1	8816157	OCJMNVMJABSPJB-OXQOHEQNSA-N	473.551	2.144	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nc3c4c(nn3-c3ccc(OC)cc3)CS(=O)(=O)C4)CC2=O)cc1	8910376	XATHVMDYEIWACN-HNNXBMFYSA-N	496.545	2.310	0	40	JEAB	
COc1ccc(-n2nc3c(c2NC(=O)CCCN2C(=O)c4ccccc4C2=O)CS(=O)(=O)C3)cc1	8910398	CGPBWESYUSIWLQ-UHFFFAOYSA-N	494.529	2.324	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(NC(=O)CNC(=O)C(=O)NCc3ccccc3)cc2)cc1	8966332	ZQNPMGQRDNHCEK-UHFFFAOYSA-N	460.490	2.319	0	40	JEAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)c(=O)n(-c2ccccc2)n1C	9125160	OSBXPFIOXPYKKJ-UHFFFAOYSA-N	485.591	2.142	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)c(Cl)c1	9192573	YAKOVWCAPKDCBC-UHFFFAOYSA-N	498.001	2.001	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1	9336676	JAHSNSXYXRBMCV-NHCUHLMSSA-N	492.619	2.320	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccccc5F)C(=O)[C@H]24)O3)cc1OC	9340919	FVGOOLQGBJRUBV-TVPUMLRDSA-N	452.482	2.488	0	40	JEAB	
C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F	9787652	DPCHHJLXTPOTCB-LLVKDONJSA-N	469.441	2.493	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1	10072544	XPQAMQPSFXXABP-UHFFFAOYSA-N	474.535	2.446	0	40	JEAB	
COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(Cl)cc2)cc1	12472492	JQRKTWKVYGOGHZ-UHFFFAOYSA-N	473.942	2.449	0	40	JEAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NCc2ccc(F)cc2)c1	12472646	JBMBFNUAGRBPAP-GFCCVEGCSA-N	471.514	2.324	0	40	JEAB	
CSc1ncc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1-c1ccccc1	12547960	FXKAQXGRWGBLOB-CYBMUJFWSA-N	460.537	2.426	0	40	JEAB	
COc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)c2ccccc12	12573082	YQYQVRGTYGEFIK-UHFFFAOYSA-N	476.518	2.358	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1	12999677	CYIIFUJFTQGTPG-UHFFFAOYSA-N	451.570	2.364	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1	12999899	VSIACYUKAAGMHZ-MRXNPFEDSA-N	473.551	2.480	0	40	JEAB	
COc1ccccc1C[C@H](NC(C)=O)C(=O)NC1CCN(C(=O)NCc2ccccc2)CC1	13085270	KBKJIMWINKEYQF-QFIPXVFZSA-N	452.555	2.233	0	40	JEAB	
CC(=O)NC(=S)Nc1c(I)cc(I)cc1C(=O)O	16139084	MFFSNKGHDZUDSG-UHFFFAOYSA-N	490.060	2.427	0	40	JEAB	
Cc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1	17135965	NLTMTLJGWQHLFD-UHFFFAOYSA-N	466.498	2.413	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	20565821	OFYXTSIHTCXXLE-CMCWBKRRSA-N	453.926	2.340	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1nc(CN2C[C@@H](C)C[C@H](C)C2)cs1	22325347	NXGZZDBBCSYQNN-HOTGVXAUSA-N	474.631	2.421	0	40	JEAB	
CCn1c(CCC(=O)Nc2cccnc2-n2cccn2)nc2cc(S(=O)(=O)N(C)C)ccc21	23171334	FFEDSJXKWUEPHW-UHFFFAOYSA-N	467.555	2.459	0	40	JEAB	
CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)C1CCN(C(=O)c2cccs2)CC1	23805556	WOHOWGFPHHWDHO-UHFFFAOYSA-N	468.623	2.403	0	40	JEAB	
C[C@H]1CN(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C[C@H](C)O1	26165160	HTKHPKKGPBUEDO-GJZGRUSLSA-N	467.360	2.480	0	40	JEAB	
COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(Cl)c1Cl)C(=O)OC	36584789	YECWUUMZBGMGCB-CXAGYDPISA-N	455.298	2.478	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCc1ccccc1	56895987	VJRVSUNPCHXJOY-UHFFFAOYSA-N	462.529	2.127	0	40	JEAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@@H]31	100584401	XPYPCAVHRVTFLO-GSEIQGMRSA-N	460.508	2.133	0	40	JEAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100872173	YWCKXCYCFNVUGT-RYCULTNHSA-N	486.571	2.393	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C1=O	217618300	JDSYLTKCSAURSX-UVHUXJCQSA-N	486.571	2.480	0	40	JEAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1	222661277	SMZNIIAFCGXGRM-FOIQADDNSA-N	462.524	2.109	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223403231	JVYXELDGPFWBAH-NRFANRHFSA-N	494.589	2.001	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223620282	NEFOBYMHGHAHGE-LJQANCHMSA-N	460.600	2.161	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C	245284005	PPJOZKCSELEFGR-NDLGOLERSA-N	494.610	2.484	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cc(Br)c(O)nc1=O)CO2	257270347	MTVWNIPPDLUNOL-FZKQIMNGSA-N	474.352	2.194	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)N1CCOCC1)CC2	1549168022	SGIGWRMYQQHFNF-OAQYLSRUSA-N	454.571	2.154	0	40	JEAB	
Cc1nc([C@H]2CC[C@@H](O)[C@H](NS(=O)(=O)c3ccccc3)C2)n(-c2nc3ccccc3[nH]2)n1	2332241706	WRAMIIGSUCMDKX-CWFSZBLJSA-N	452.540	2.428	0	40	JEAB	
Cc1cc(S(=O)(=O)O)c(NC(=O)C(=O)Cc2cc(=O)oc3cc(O)ccc23)cc1Cl	1630310	DZNKBAMBDVHWLE-UHFFFAOYSA-N	451.840	2.457	0	40	JEAB	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)NC(=O)NC1CCCCC1	3559160	RTODGIATFCZFTR-UHFFFAOYSA-N	453.451	2.391	0	40	JEAB	
O=C(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12)C1CCCCC1	4147832	XOJAGXFUJQFCJL-UWHLTILDSA-N	465.514	2.055	0	40	JEAB	biogenic,in-vitro
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](CC(C)C)C(=O)NC[C@@H]2CCCO2)cc1	6190478	MVOIXQNHWHBWQT-DLBZAZTESA-N	489.598	2.190	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1	8913823	KCQZKVWIZXQNGT-YSFYHYPLSA-N	459.458	2.217	0	40	JEAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)/C=C/c2ccc(C)o2)c(=O)[nH]c1=O	9128808	FHSNTJKXURWFRT-MDZDMXLPSA-N	460.531	2.456	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)Cc1c(F)cccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9507197	LIRCSFFRRVHVKE-UHFFFAOYSA-N	495.983	2.257	0	40	JEAB	
CCc1nnc(NC(=O)CSc2nc(C3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)s1	9517474	PGZFDBCTBJDKJU-UHFFFAOYSA-N	475.600	2.220	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(S(N)(=O)=O)cc1	9730478	SOJLTOVDDCREKA-MAUBAPBLSA-N	477.608	2.224	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)no1	10382141	RTNPUAOLAYWRQM-UHFFFAOYSA-N	465.509	2.430	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)CC2)cc1	11002457	OOWSCCLLHDDSCJ-IBGZPJMESA-N	471.579	2.422	0	40	JEAB	
COc1ccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1S(=O)(=O)NC1CC1	12820252	RMPVWZLIIZZECR-UHFFFAOYSA-N	463.537	2.408	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1=O	12913193	KTTUCWUBRIMINB-QFIPXVFZSA-N	458.540	2.041	0	40	JEAB	
CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C	13536503	SMVMSLPPAGGLDL-ZZTDLJEGSA-N	485.666	2.159	0	40	JEAB	in-vitro
COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@@H]2CO)ccc1O	14709101	BMLIIPOXVWESJG-PFPQXOPDSA-N	482.441	2.405	0	40	JEAB	endogenous,in-man
Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)c12	14815303	VBGVWOQNVYVMKD-UHFFFAOYSA-N	483.594	2.246	0	40	JEAB	
O=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1cccc(NS(=O)(=O)c2ccccc2)c1	14850895	LGMDXMFWCVUGEF-UHFFFAOYSA-N	480.546	2.388	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccccc5Cl)CC4)ncnc32)cc1	15884185	KXDJOHGLNXHSDZ-UHFFFAOYSA-N	485.957	2.383	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	16033112	JBPZBEGLVNPEOI-YRKFHGTDSA-N	458.518	2.086	0	40	JEAB	biogenic
CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1	19822946	DMIDVBQFEDFENW-NRFANRHFSA-N	458.628	2.278	0	40	JEAB	
COc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2c1	20745910	QHLVINDVXWDUQX-FGZHOGPDSA-N	451.479	2.286	0	40	JEAB	
NC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1	21556046	ATTHUCPIFAZGMP-UHFFFAOYSA-N	470.473	2.020	0	40	JEAB	
CCN(CC)C(=O)CN1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)CC1	21965476	QOGIPASHIWXVSI-UHFFFAOYSA-N	453.587	2.139	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	23482154	WVNODWSAIPLIDD-INIZCTEOSA-N	459.977	2.282	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)Nc1ccc(O)cc1	32124100	CZZLTSPCACQYHR-FPTDNZKUSA-N	468.510	2.289	0	40	JEAB	biogenic
Cc1cc(C)n(-c2cccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)n1	32915871	UHAVQOUMGGKQQB-UHFFFAOYSA-N	476.580	2.311	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)C(=O)NC3CCCCCC3)C2)cc1	68738180	GSYXVQUZMXIYMB-MSOLQXFVSA-N	465.616	2.440	0	40	JEAB	
COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4cc(C)nn4C)cc3)[C@H]2CO)cc1	72321351	NLQJAKUUUHQNRL-ISKFKSNPSA-N	464.522	2.450	0	40	JEAB	biogenic,in-vitro
COC(=O)c1nc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)sc1CC(C)C	72406417	KRWDSRKLWVIPIM-UHFFFAOYSA-N	451.526	2.302	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(OC)c(OC)c5)C(=O)[C@@H]43)n2)c(OC)c1	101272296	GTBHAJLXWRNQRQ-VQTJNVASSA-N	494.464	2.264	0	40	JEAB	
CCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	136086470	UOMKLZQLHJLXKU-YESZJQIVSA-N	466.567	2.349	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222527385	QQGIFPCDPRGYMV-HNNXBMFYSA-N	477.970	2.428	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222793524	OUVLAMLPNVTOTA-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
COc1cc(CNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc(OC)c1OC	223098826	HJXMQOKRCLHJDZ-UHFFFAOYSA-N	456.948	2.444	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1N1C(=O)CCC1=O	224057940	ORZWWEYICDOAJB-UHFFFAOYSA-N	456.480	2.219	0	40	JEAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1cccc(CN2CCOCC2)c1	224753890	UDGRFCFBJXPRQP-QHCPKHFHSA-N	475.611	2.388	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccc(C)cc1C	225169677	ZSPCHRXDDFFZSD-UHFFFAOYSA-N	476.595	2.461	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408667439	TZJCWVKSHJWEOR-KHDMTIDOSA-N	468.506	2.177	0	40	JEAB	
Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)N4CCN(c5ccccc5)CC4)C3=O)ccc21	409197678	LXRPSUFNKRRSLC-RCCKNPSSSA-N	491.573	2.262	0	40	JEAB	
COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1O[C@H](C)C(=O)O	409228778	FAJBIILFHNWDJW-YUSFRKCESA-N	457.414	2.218	0	40	JEAB	
COCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@@]12C(=O)Nc1ccc(Br)cc12	2237022	SLRSPWLKYRNGSB-OAQYLSRUSA-N	495.326	2.255	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	2661783	HVHUTSJBPVZDLB-UHFFFAOYSA-N	471.000	2.345	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@H]1c1cccc(OC)c1OC	2710036	NEWIJCKZLWFZFS-LJQANCHMSA-N	463.490	2.485	0	40	JEAB	
COC(=O)[C@H]1Cc2ccccc2CN1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3314319	ULYNWBNYZVJQME-HXUWFJFHSA-N	475.592	2.004	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)N=c2[nH]c3ccccc3[nH]2)C(C)C)c1	6144220	ALXXZUVGCYJCMX-FQEVSTJZSA-N	471.583	2.408	0	40	JEAB	
Cc1ccccc1OCc1n[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1	8707258	WCOSODJQKKKAKV-UHFFFAOYSA-N	487.607	2.317	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)CC1	8774333	BQELNYOZUPTDHM-AWEZNQCLSA-N	458.544	2.150	0	40	JEAB	
CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1ccncc1	9304971	PCGPNXBWHFIRTM-XLIONFOSSA-N	476.624	2.359	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1	9764255	JHKDEEIZDUJNIR-XMMPIXPASA-N	485.606	2.304	0	40	JEAB	
Cc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccn3)CC2)nnc1N1CCOCC1	9950166	GIBKFLLKBINKCZ-UHFFFAOYSA-N	479.610	2.248	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1	10059498	POJAPISZKHSUAE-ZDUSSCGKSA-N	487.987	2.035	0	40	JEAB	
COc1cccc(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1	11758266	LHAGTMSTMZGNGL-UHFFFAOYSA-N	453.480	2.027	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccc(C(N)=O)cc1	12752327	YSUPCZCQGGNSEU-CQSZACIVSA-N	477.514	2.283	0	40	JEAB	
CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc2O1	12894636	DCJJJGVVZAXFCG-QFIPXVFZSA-N	496.516	2.026	0	40	JEAB	biogenic
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)C1=O	12991887	KMCIGJNRUVKMDJ-RRPNLBNLSA-N	499.527	2.495	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)c(C)c1	13039256	KANFNHRIPFKHGD-GOSISDBHSA-N	458.584	2.044	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)c(OC)c1	13085377	ZURPFLCZUBOKPQ-QHCPKHFHSA-N	467.566	2.480	0	40	JEAB	
O=C(NCC(=O)N(CCN1CCOCC1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1	13507807	AIMJWMGDCLGFAR-VWLOTQADSA-N	496.608	2.360	0	40	JEAB	
COC(=O)C[C@H](NC(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O)c1ccc(OC)c(OC)c1	14382072	ZKQFHNZKRUFRMA-KSSFIOAISA-N	454.479	2.417	0	40	JEAB	
O=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1	15707592	KFBVTWTYPLHAAX-NSHGMRRFSA-N	453.568	2.180	0	40	JEAB	biogenic,in-vitro
CN(C)[C@@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccccc1	16599966	FWQRICDYWABDFN-NRFANRHFSA-N	457.600	2.175	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1	16680288	GFUQYOYYMXJSEN-RPXHZFJKSA-N	477.608	2.276	0	40	JEAB	
COc1ccc(Br)cc1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O	16732757	SPSMLZUKNIEBNV-BOPFTXTBSA-N	456.321	2.421	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)N(C)C)cc1	17121734	IWEIEWMCKBKYCJ-HXUWFJFHSA-N	482.553	2.292	0	40	JEAB	
Cc1ccccc1Cn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20517576	IKUPCIZGFDJTDZ-UHFFFAOYSA-N	472.593	2.108	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20898401	FVJVTVPOAYFCDK-UHFFFAOYSA-N	485.606	2.302	0	40	JEAB	
O=C(NCCc1nnc2ccccn12)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F	22694880	DRTDOEWSIJXZSS-LJQANCHMSA-N	467.526	2.117	0	40	JEAB	
Cc1cccc2c(=O)n(CCCC(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)cnc12	24707629	WARCQNIBLVRIJK-QFIPXVFZSA-N	476.533	2.138	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)o1	33676274	GYINFZOSQJUXCQ-QPEQYQDCSA-N	479.239	2.385	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(C)c2)C(=O)N3)cc1	35445343	MDNOPDUXCOBBTG-UHFFFAOYSA-N	455.536	2.272	0	40	JEAB	
CCCCCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	57010964	DMPXVSPKYRIEIL-UHFFFAOYSA-N	456.566	2.475	0	40	JEAB	
C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1	97112839	QCOHLLLLEYPSOR-GCJKJVERSA-N	461.522	2.302	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CC(=O)O)C(=O)[C@H]34)[C@@H]21	101175294	BUFQNSODZOQQLO-QXPGLTQKSA-N	472.544	2.003	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCCO2	222722543	FWEAFPDZULNORH-QGZVFWFLSA-N	459.568	2.026	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223495466	RRBRTEIXLGKVSS-HXUWFJFHSA-N	471.579	2.207	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)CCc3cc(S(=O)(=O)N(C)C)ccc3OC)n2)cc1	225545205	JXZYGFBENCANPN-UHFFFAOYSA-N	474.539	2.253	0	40	JEAB	
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	225561454	QKQNDCFTDNKABS-UHFFFAOYSA-N	480.546	2.285	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O	408614471	COTNRMYPNNSVMS-ZDUSSCGKSA-N	466.512	2.292	0	40	JEAB	
O=S1(=O)CC[C@@H](N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1	575424009	QTLFBMBSHOXQAV-RTBURBONSA-N	475.654	2.099	0	40	JEAB	
CCOC(=O)[C@H]1CN(Cc2ccco2)C[C@H]2CN(C(=O)Cc3cccc(F)c3F)CCN2C1	585108150	FFIDSOKQCMJPKH-OALUTQOASA-N	461.509	2.308	0	40	JEAB	
CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OC[C@H](N)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O	2037879570	DZFVVWCKHDUPCZ-BIJSTVTOSA-N	486.009	2.187	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2)n(C)c1=O	1222965	SGZQZPJVRLZTNC-UHFFFAOYSA-N	497.508	2.081	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccco3)C[C@@H]3CCCO3)cc2c1	1373105	NHQOMMBNDCZYMZ-IBGZPJMESA-N	450.499	2.346	0	40	JEAB	
Cn1ccc(-c2nnc(SCc3nnc(S)n3C[C@H]3CCCO3)n2C[C@H]2CCCO2)n1	2789466	OSYCBAVFTFHHAK-ZIAGYGMSSA-N	462.605	2.209	0	40	JEAB	
CCCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3	9003911	JXCNEIXLRMOWFA-ZDUSSCGKSA-N	469.654	2.484	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)cc1S(N)(=O)=O	9509646	GIECBKBTYHBVGY-UHFFFAOYSA-N	499.954	2.320	0	40	JEAB	
CCOc1cc(C(=O)OCC(=O)N[C@H](C)c2ccccc2)ccc1OCC(=O)N1CCOCC1	9510038	COLAGNSPMGFSHU-GOSISDBHSA-N	470.522	2.357	0	40	JEAB	
Cc1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1F	9708548	MFWYPSFJQHTEIM-UHFFFAOYSA-N	467.544	2.174	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	9741175	QMNHJCPKYBMDID-IBGZPJMESA-N	491.541	2.237	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)CC2)cc1	12743934	KXJDQDMQKWQMQS-QGZVFWFLSA-N	485.562	2.313	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)COC(=O)[C@H]2CCCN2C(=O)c2cccs2)cc1	13150025	SNZYJKWUDPKWTL-MRXNPFEDSA-N	450.538	2.029	0	40	JEAB	
O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	14202279	OBJIAEPRKAGQIM-UHFFFAOYSA-N	450.358	2.480	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	14691866	XIARGFQPKYRZAK-UHFFFAOYSA-N	486.999	2.046	0	40	JEAB	
O=C(c1ccc(Br)o1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1	15779783	UFWJXINRMXXIMW-UHFFFAOYSA-N	494.367	2.024	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1	19943386	BWFAMRCPIKBJJR-UHFFFAOYSA-N	459.568	2.306	0	40	JEAB	
O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)Nc1ccc(OC(F)(F)F)cc1	22792579	SJRPHDKFBHXOIP-UHFFFAOYSA-N	467.473	2.411	0	40	JEAB	
CCN1CCN([C@H](c2cc(OC)ccc2OC)c2nnnn2Cc2ccc3c(c2)OCO3)CC1	22929722	NUXGUOYAIIPMAF-HSZRJFAPSA-N	466.542	2.194	0	40	JEAB	
COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	22987846	DXAZBUUFUXIXOB-IAGOWNOFSA-N	475.567	2.252	0	40	JEAB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H](N3CCc4c([nH]c5ccccc45)C3)C2=O)c1	30903949	XMVSKCXCWBIFCP-OAQYLSRUSA-N	461.474	2.431	0	40	JEAB	biogenic
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21	32882534	FOVNTEROTBSKDJ-ROUUACIJSA-N	468.622	2.122	0	40	JEAB	
C[C@H](OC(=O)[C@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc2c(c1)OCO2	34889289	QLYDRDPMSIYNJU-PFGDJTNLSA-N	484.549	2.464	0	40	JEAB	
COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21	102750752	IVWIRFXXLFTTTL-ATZCPNFKSA-N	455.311	2.119	0	40	JEAB	
S=C(NCCN1CCOCC1)Nc1nc(N2CCCC2)cc(N2CCc3ccccc3C2)n1	225903255	VEPNGZLPIVXDCS-UHFFFAOYSA-N	467.643	2.258	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1	408614438	CGHWXFWMPPGQSY-UHFFFAOYSA-N	482.002	2.382	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@]1(O)COc1cc(F)cc(F)c1	585283177	QSTAZUXHIPZQTD-UPVQGACJSA-N	466.500	2.312	0	40	JEAB	
COCC(=O)N1CCCN(C)CCN(C(=O)COc2cccc(N(C)C)c2)Cc2ccccc21	643555054	SAFANNJZVCUMJB-UHFFFAOYSA-N	468.598	2.475	0	40	JEAB	
CC(C)[C@H](O)CCCCCCCCCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)C(=O)O	1772591490	YITLPLMNDZBHRQ-GGZUNAMISA-N	492.650	2.200	0	40	JEAB	
Cc1ccc[n+](C2=C(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)c1	1877818	GDYAECDGEXBVNE-UHFFFAOYSA-O	450.452	2.417	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	2642301	NOPWHSVMAICHPT-UHFFFAOYSA-N	458.569	2.486	0	40	JEAB	
COc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H]2CC(c3ccccc3)=NO2)cc1OC	4037978	DBHNZKYKRJTFAT-KRWDZBQOSA-N	475.505	2.311	0	40	JEAB	
COc1ccc(-c2coc3cc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)ccc3c2=O)cc1OC	9048786	SBNIWFXGSNIZBI-HNNXBMFYSA-N	473.503	2.159	0	40	JEAB	biogenic
CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)n[nH]2)CC1	9096084	CFQQMWJYRIWFSR-UHFFFAOYSA-N	472.596	2.284	0	40	JEAB	
CS(=O)(=O)N1CCCc2cc(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)ccc21	9460228	IRFIIQYPFGLTFJ-XMMPIXPASA-N	467.547	2.365	0	40	JEAB	
COc1ccc(Nc2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)s2)cc1	9507302	JCQMCWNDADMTOA-UHFFFAOYSA-N	476.584	2.364	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NC2CCCCCC2)c(C)c1	9577027	OHLVKYDYXHTDBT-FQEVSTJZSA-N	465.616	2.304	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(S[C@H](C(=O)NC(=O)NC)c3ccccc3)nc(CC(C)C)nc21	9671665	CEXGRRFDUYEMOM-SFHVURJKSA-N	498.609	2.388	0	40	JEAB	
Cc1ccc2nc(CSc3nc(C)nc4c3c(=O)n(C)c(=O)n4CC(C)C)cc(=O)n2c1	10525437	DXBDZXAOLGZZJL-UHFFFAOYSA-N	452.540	2.063	0	40	JEAB	
Cc1cccc2c(=O)n(CCCC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)cnc12	10749934	PMRMSDUGQMDLIA-UHFFFAOYSA-N	460.581	2.080	0	40	JEAB	
COc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc1	11665854	WXIQIKJSVGPNSN-UHFFFAOYSA-N	463.473	2.086	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)N1CCCCCC1	12512269	VROFIFAPIXSMOV-QGZVFWFLSA-N	451.589	2.485	0	40	JEAB	
CN(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)[C@H]1CCS(=O)(=O)C1	12631343	FHMSMVNYYITXAO-IBGZPJMESA-N	453.520	2.342	0	40	JEAB	
O=C(Cc1cccc2ccccc12)NCC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1	12788221	ZUYCLCZFWSEPPF-UHFFFAOYSA-N	465.575	2.468	0	40	JEAB	
COc1ccc2cc(CN(C)C(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)ccc2c1	12798704	PCBSGHBIHAQVAR-UHFFFAOYSA-N	457.552	2.480	0	40	JEAB	
COc1ccc(CCN2C[C@@H](C(=O)NCC(=O)Nc3ccc(F)c(F)c3)CC2=O)cc1OC	13008385	QUSABGOXROQDKW-HNNXBMFYSA-N	461.465	2.128	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3-n3cncn3)c2)CC1	13018184	KSFXGMDPRLYJPL-UHFFFAOYSA-N	460.947	2.109	0	40	JEAB	
COc1ccc(/C=C/C(=O)Nc2ccc(-n3cnnn3)cc2)cc1S(=O)(=O)N1CCCCC1	13149743	BWBKEPBRGIDSKN-WUXMJOGZSA-N	468.539	2.497	0	40	JEAB	
CCC[C@H](c1nnnn1CCOC)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O	13510431	JBHFAHHWOIDOJJ-OAQYLSRUSA-N	458.563	2.286	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCN(C=O)CC2)sc2c1CCN(Cc1ccccc1)C2	14162776	WINYMHXQKNWWSM-UHFFFAOYSA-N	470.595	2.196	0	40	JEAB	
NC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)c1	14245716	GZPAUASXXFYMJO-UHFFFAOYSA-N	453.476	2.245	0	40	JEAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1	15409775	JPGUSYOWAJQXPN-GOSISDBHSA-N	461.584	2.196	0	40	JEAB	
Cc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	15956834	NPSTUSXKZJTWOX-DOGKRZLPSA-N	466.925	2.147	0	40	JEAB	biogenic
CN(C(=O)CN1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1)c1ccccc1	16839092	QXBIYJURYDOTTL-UHFFFAOYSA-N	484.560	2.097	0	40	JEAB	
CN(C)S(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1F	20454882	CWHFQBWCQRRNNH-DHZHZOJOSA-N	460.575	2.296	0	40	JEAB	
CCN(C(=O)COC(=O)c1c(F)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21940263	LEGWHKUZZQJZOZ-UHFFFAOYSA-N	474.876	2.170	0	40	JEAB	
O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	30850274	KIZLKFCPOISWBE-UHFFFAOYSA-N	469.405	2.394	0	40	JEAB	
CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C[C@H]1COc2ccccc2O1	31174187	FKXLGIHYFBPUGZ-SFHVURJKSA-N	494.013	2.335	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)OCc3nc(C(C)C)no3)CC2=O)cc1	40049446	DNVSMRVGASFPJZ-HNNXBMFYSA-N	464.544	2.320	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4C[C@@H](C)C[C@@H](C)C4)[nH]c(=O)c32)c(OC)c1	40388744	VWAZLBAQOMNSPK-GUTXKFCHSA-N	455.515	2.334	0	40	JEAB	
CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3F)s2)CC1	70634906	OELFSANIRPGWIZ-UHFFFAOYSA-N	491.567	2.157	0	40	JEAB	
COc1cccc([C@]2(C)NC(=O)N(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)C2=O)c1	89917222	UBPFITULYCNKKR-NRFANRHFSA-N	452.496	2.071	0	40	JEAB	
COc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c1	101174267	BFPNTZKJSUYWLC-DLBZAZTESA-N	458.272	2.390	0	40	JEAB	
CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12	104847021	YXKLVBVANMTDHK-JLPWOHBFSA-N	465.531	2.089	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)c(C)c1	222819199	YWTCAMLKMHEYDX-UHFFFAOYSA-N	483.612	2.260	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222886809	VCXYTVSIYHUQMN-MRXNPFEDSA-N	461.559	2.362	0	40	JEAB	
CN(CCc1ccccc1)[C@H]1[C@H](NC(=O)c2cnccn2)C[C@@H](Oc2ccccc2F)[C@@H]1O	257202241	ALAJMJHSCADWRD-JFTIXFDTSA-N	450.514	2.469	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1	408663651	QDNKDMDDFKWHDG-KIXCERJESA-N	458.511	2.241	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c1	408693048	CVUHBEBXPIYPPY-UHFFFAOYSA-N	476.507	2.305	0	40	JEAB	
COc1ccccc1CN1C(=O)N[C@@H](CC(=O)N[C@H]2CCc3cc(OC)c(OC)cc32)C1=O	524733556	VJQQWAFCZWBKRY-ROUUACIJSA-N	453.495	2.327	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N3)cc1	3623865	RVMRFIOHOIROAP-FQEVSTJZSA-N	450.417	2.240	0	40	JEAB	
COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccn5)CC4)ccc3c2=O)cc1	4791509	ZHJRKIHHKOETJD-UHFFFAOYSA-N	471.517	2.104	0	40	JEAB	
O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	8771738	JYPDBFGYJZDFFW-CQSZACIVSA-N	462.432	2.316	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1OC	9194604	RZUZWCNQYHCINQ-KRWDZBQOSA-N	491.566	2.017	0	40	JEAB	
CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1nccs1	9303209	NVJFOZBSABNUMK-WBVHZDCISA-N	482.653	2.420	0	40	JEAB	
CCn1c(S[C@@H](C)C(=O)NC(=O)NC2CCCCC2)nc2cc(S(N)(=O)=O)ccc21	9670050	GJQAAQJGDLCLQD-LBPRGKRZSA-N	453.590	2.343	0	40	JEAB	
O=C(NCCC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1	9853529	HTDRTHDWQISJKV-UHFFFAOYSA-N	455.989	2.491	0	40	JEAB	
O=S(=O)(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc2c(c1)OCCCO2	9861617	YUHUPLKRRJLDRK-UHFFFAOYSA-N	475.567	2.322	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C1=O	9877080	DRPFBPGZPGQKDU-HSZRJFAPSA-N	455.536	2.439	0	40	JEAB	
NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCC3)CC2)cc1	9908778	VVNBSLMRLQPFFI-UHFFFAOYSA-N	484.622	2.098	0	40	JEAB	
CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl	10998682	AQTNQXPZYKZGBW-UHFFFAOYSA-N	488.031	2.348	0	40	JEAB	
O=C(NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21)c1c(F)cccc1Cl	11665976	OFNFVPPBEOFEQH-UHFFFAOYSA-N	481.923	2.165	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	12467591	ZOYUZDWGEJUDLA-QGZVFWFLSA-N	475.502	2.015	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C1=O	12567270	OWFXPLKDEKRNSG-VWLOTQADSA-N	453.458	2.498	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N1C[C@H](C)O[C@@H](C)C1	12622927	OIJKEKSPJLEJCJ-IRXDYDNUSA-N	468.572	2.053	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O	12693924	KLJHGYYTJRIGKN-OALUTQOASA-N	459.568	2.449	0	40	JEAB	
COc1ccc(-c2nc3c4ccccc4n(C[C@@H](O)CN4C(=O)c5ccccc5C4=O)c(=O)n3n2)cc1	12919162	KNRUPOJGGXMGHL-QGZVFWFLSA-N	495.495	2.377	0	40	JEAB	
CCN(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(F)ccc1OC	13581128	CMLMKEJSQGMPHV-UHFFFAOYSA-N	454.520	2.221	0	40	JEAB	
COc1cccc(-c2noc(COC(=O)[C@H](C)NS(=O)(=O)c3ccc(C(C)=O)cc3)n2)c1	14094784	LHRXWNXPKGINEE-ZDUSSCGKSA-N	459.480	2.358	0	40	JEAB	
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)ccc12	14891500	FFUCNABOQUUMCM-SFHVURJKSA-N	468.487	2.139	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1	20008077	WBHCMWFHUMINTG-FQEVSTJZSA-N	477.539	2.001	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN([C@H](C(=O)OC)c3ccccc3Cl)CC2)NC(=O)N[C@@H]1CC	22806651	VWVHXFQBRVYALS-XLIONFOSSA-N	478.977	2.080	0	40	JEAB	
O=C(CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCN(C[C@H]2CCCO2)CC1	23701864	WZYLOEKHJGHYSD-QGZVFWFLSA-N	463.522	2.087	0	40	JEAB	
C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccccc1	25066579	HOIDGXUKNLKMQI-FXAWDEMLSA-N	488.562	2.201	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1Br	34875435	FLPBFUCRRBLHAY-UHFFFAOYSA-N	496.383	2.165	0	40	JEAB	
COc1ccc(CN(CCCN2CCOCC2)C(=O)CN2C(=O)COc3ccccc32)cc1	35314898	OFQMCNMFTVRDMT-UHFFFAOYSA-N	453.539	2.172	0	40	JEAB	
O=C(Cn1cc(I)c(=O)c(I)c1)Nc1cccnc1	36309675	PMJXCSMAXXZWEG-UHFFFAOYSA-N	481.031	2.091	0	40	JEAB	
C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	40122965	QEXVTRZPRGYXDX-CQSZACIVSA-N	478.475	2.032	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2c(N3CCc4ccccc4C3)nc(C)cc2=O)cc1OC	57506432	RCUQELGGXBGXOK-UHFFFAOYSA-N	462.550	2.491	0	40	JEAB	
CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4[nH]c(C)nn4c3=O)n2)s1	100759262	AIJGOYUNEFKUTO-UHFFFAOYSA-N	471.568	2.427	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1	101165884	VBKZZZHXWPAWPI-ROUUACIJSA-N	455.858	2.449	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)CC2)cc1	222576106	UYOXBCQJBNSPPO-QFIPXVFZSA-N	488.562	2.453	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223788104	LUUDRJZKWZOZKQ-QGZVFWFLSA-N	479.574	2.462	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1OC	225273537	INZXLXRDKXQRQC-UHFFFAOYSA-N	480.930	2.344	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12	245229270	SDZRUNTYTGHAFW-RIFWQSFDSA-N	472.544	2.088	0	40	JEAB	
COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c1O[C@@H](C)C(=O)O	409245108	NNZGIXYREJEGAM-FMNVXAMXSA-N	453.451	2.387	0	40	JEAB	
CC[C@@](C)(C(=O)Nc1ccc(OC)cc1)N(C(=O)Cn1nnnc1N)c1ccc(OC)cc1	1071798	UDNJPVOCTMFWJU-QFIPXVFZSA-N	453.503	2.113	0	40	JEAB	
CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc2c(c1)OCCO2	2093733	BPNKLSOUIYQNCQ-DGGJZMOXSA-N	466.538	2.412	0	40	JEAB	biogenic
CCOC(=O)CNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	6547135	OHOIGAGFCBSWOI-IBGZPJMESA-N	499.549	2.101	0	40	JEAB	
COc1ccccc1CN(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccc(C)cc1	6551711	AGIFALHCQZDFTE-UHFFFAOYSA-N	485.562	2.220	0	40	JEAB	
CCS(=O)(=O)N(C(=O)c1cccnc1)c1ccc2c(c1)c(C(=O)OC)c(C)n2S(=O)(=O)CC	8870561	WUAGPQRQXVAAJW-UHFFFAOYSA-N	493.563	2.326	0	40	JEAB	
Cc1cccc(-c2nnc(S)n2CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1	8988146	AHTBPSLJTMZFPZ-UHFFFAOYSA-N	475.571	2.214	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccccc3OC)CC2)cc1C	9096367	WAXWFGABHPMXTH-GOSISDBHSA-N	461.584	2.418	0	40	JEAB	
COc1ccc(-c2cc3ncnc(N4CCN(C(=O)[C@@H]5CCS(=O)(=O)C5)CC4)c3s2)cc1	9376065	BQVHNJGFRNMHJC-MRXNPFEDSA-N	472.592	2.450	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)nc1C	9600645	LQDJWWMSSOEPCK-UHFFFAOYSA-N	485.584	2.164	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1	9708516	YMULFMNFHBYLPX-UHFFFAOYSA-N	466.581	2.206	0	40	JEAB	
COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9950213	KHLMLZPONHPOOY-UHFFFAOYSA-N	492.579	2.108	0	40	JEAB	
COC(=O)C1=C(CS(=O)(=O)c2cccc(Cl)c2)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1	10273367	MQFDFCFTSLUHMU-GOSISDBHSA-N	466.899	2.309	0	40	JEAB	
C[C@@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	11318038	QTGDLIISBSEXFG-MRXNPFEDSA-N	494.591	2.449	0	40	JEAB	
O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	12593786	DMMDYTRUCWCLKL-FQEVSTJZSA-N	479.562	2.107	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2SCC(=O)N2CCCC2)NC(=O)N[C@@H]1C	12696196	SLZBYMLHOFGJOE-CQSZACIVSA-N	461.540	2.076	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3nc4ccccc4[nH]3)CC2)c1	12818149	IKRFXXFTQXWUKS-UHFFFAOYSA-N	497.621	2.152	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)c(=O)[nH]c1=O	12852431	SUEDJAUNWADBRV-KRWDZBQOSA-N	455.559	2.269	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)[C@H]2COc3ccccc3O2)c1	13075562	RUHMJXCEDKYTDK-HSZRJFAPSA-N	488.610	2.247	0	40	JEAB	
CCn1c(CNS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)on1	13502715	KJQXEGURUZFSKI-UHFFFAOYSA-N	450.546	2.112	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1	14117421	BHTZGLZNUGKBLZ-ZDUSSCGKSA-N	496.383	2.382	0	40	JEAB	
Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)c1	19941138	CWMMHKYJPVYMBD-UUWRZZSWSA-N	487.578	2.359	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(OC)cc1	20636982	RBKKIRMCPGPSKD-RTWAWAEBSA-N	454.502	2.363	0	40	JEAB	
CC(C)(C)c1ccccc1OC[C@@H](O)CN1C(=O)N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O	22021190	MRXDLUBEKNJXEX-FYSMJZIKSA-N	490.553	2.488	0	40	JEAB	
COc1ccc(C)cc1CN1CCN(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)CC1	22787168	TVOSBOTWAKDWEA-XMMPIXPASA-N	485.650	2.337	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1	22801641	RYEZVMSCQXFPSR-KRWDZBQOSA-N	453.518	2.146	0	40	JEAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)c1	32776208	AVONAFPQDJEOEN-MRXNPFEDSA-N	452.511	2.498	0	40	JEAB	
Cn1nc(C(=O)N2CCOCC2)cc1C(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1	36612420	FQTFYUNLINLTLP-UHFFFAOYSA-N	464.313	2.091	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(I)cc2)Oc2ccccc21	38834859	FKMRTEJYCRGEHQ-OAHLLOKOSA-N	458.277	2.457	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	57414473	XGAGSOKMVYOHSM-DEOSSOPVSA-N	480.565	2.303	0	40	JEAB	
CCOc1ccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)cc1	65101318	KRBURSYRPAIHGD-UHFFFAOYSA-N	496.593	2.385	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccccc3)CC1)n2CCCc1ccccc1	72260229	DRURPVDTRKKRBZ-UHFFFAOYSA-N	472.549	2.019	0	40	JEAB	
CCCCNC(=O)Cn1c(=O)/c(=C/c2ccc(NC(C)=O)cc2)s/c1=C/C(=O)C(C)(C)C	96794436	PVTHZHZZXTVXIF-JWZHWXDPSA-N	457.596	2.009	0	40	JEAB	
COc1cccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)c1	97943499	JMZHDIQKXQPULT-JOCHJYFZSA-N	479.512	2.224	0	40	JEAB	
COc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c1	101174269	BFPNTZKJSUYWLC-IRXDYDNUSA-N	458.272	2.390	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222866650	KMKOZRPANJSWIX-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)c1	225059948	RIMIJMSJUDUKKM-LBPRGKRZSA-N	465.553	2.410	0	40	JEAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225526135	RYVIBUZIIIUBLN-KRWDZBQOSA-N	457.552	2.081	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)c1	226043504	HHMQSNXNKQOPJG-UHFFFAOYSA-N	461.565	2.316	0	40	JEAB	
CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12	504679389	MKDNVSRAXSLRMW-RTNRFSENSA-N	451.504	2.093	0	40	JEAB	biogenic
COc1ccc(CN2CCN(C(=O)c3c(-n4cnnn4)sc4c3CCC4)CC2)c(OC)c1OC	524732329	LSRBSBHQIBXCOJ-UHFFFAOYSA-N	484.582	2.196	0	40	JEAB	
Cc1ccccc1OCC(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1	585286109	VVZDVAZQGADDEU-AREMUKBSSA-N	486.540	2.438	0	40	JEAB	
CCOc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)ccc1OC(C)=O	2425064	JNYAADUPJICUMB-NDENLUEZSA-N	467.478	2.113	0	40	JEAB	
C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	8860750	OHQYPVGLFVTTND-RUZDIDTESA-N	460.490	2.184	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1	9120458	WACRRSQSCGNYJI-UHFFFAOYSA-N	481.958	2.027	0	40	JEAB	
NC(=O)C1CCN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)CC1	9417904	OKKLKXOMSGCMKH-UHFFFAOYSA-N	465.535	2.479	0	40	JEAB	
COc1ccc(Nc2nnc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)s2)cc1	9539907	QZEVTLPHNNBBRW-UHFFFAOYSA-N	479.609	2.389	0	40	JEAB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)cc2C1=O	9701295	PTOSMAYZHMKHJM-UHFFFAOYSA-N	453.451	2.073	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1	9884986	VXSWLVJVDIEXQJ-IVZQSRNASA-N	475.592	2.492	0	40	JEAB	
CCOc1cc2c(cc1OCC)CN(CC(=O)NN1C(=O)NC3(CCC(C)CC3)C1=O)CC2	12943188	QFHGAKDYUQFSCF-UHFFFAOYSA-N	458.559	2.374	0	40	JEAB	
C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1nnc2ccccn12	12981423	JAXNGDUBMRMAKX-CQSZACIVSA-N	493.387	2.269	0	40	JEAB	
CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1	13117703	ZEEFXQSKVYAGIU-NHZRIVAWSA-N	497.617	2.491	0	40	JEAB	
COc1ccc(CC[C@]2(C)NC(=O)N([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)C2=O)cc1	13164958	VFADIHBAJLZBTG-OWJWWREXSA-N	453.495	2.372	0	40	JEAB	
COc1cc2c(cc1OC)[C@H](c1c(O)nc3n(c1=O)CCS3)c1c(nc3n(c1=O)CCS3)O2	13778950	YORRMRCHEJOUJQ-CYBMUJFWSA-N	486.531	2.020	0	40	JEAB	
C[C@H]1Cc2cc(C(=O)CN3C(=O)N[C@](C)(c4cc(F)ccc4F)C3=O)ccc2N1S(C)(=O)=O	14139036	LDBNMLJXYDLEAQ-AMXDTQDGSA-N	477.489	2.325	0	40	JEAB	
CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	16504078	AAHRJTOFILHKHZ-HSZRJFAPSA-N	496.589	2.475	0	40	JEAB	
CCCCOCCOCCOCCOCCOC[C@H](O)COCCOCCOCCCC	16639112	PGPFNPWFSQKQDU-HSZRJFAPSA-N	468.628	2.080	0	40	JEAB	
COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1	16955004	CHXMLCKCZNLIBP-UHFFFAOYSA-N	482.497	2.113	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)NCCOc3ccc(Cl)cc3)CC2)c1	17114170	IAGLFQKAFOADBN-UHFFFAOYSA-N	483.974	2.452	0	40	JEAB	
NC(=O)c1nn(CC(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c(=O)c2ccccc12	19621910	ZLGJPODEWCLWAG-UHFFFAOYSA-N	463.475	2.029	0	40	JEAB	
O=C(NCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCO2	21533330	PEUGQKBSZGLBRN-UHFFFAOYSA-N	450.417	2.298	0	40	JEAB	
O=C(COC(=O)Cn1c(=O)cnc2ccccc21)Nc1cc(C(F)(F)F)ccc1-n1cncn1	22474147	QIRJIFZGWBEKLV-UHFFFAOYSA-N	472.383	2.178	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)c(OC)c1	23077545	DDDKOJWIHZWSBE-ROUUACIJSA-N	497.548	2.464	0	40	JEAB	
O=C1O[C@@H](C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)Cc2ccccc21	23116671	ZJOXWRFJOUWUKX-GOSISDBHSA-N	478.574	2.289	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCCc2ccccc21	23485789	LLETUXGKACDQQB-UHFFFAOYSA-N	470.522	2.403	0	40	JEAB	
Cc1sc2nc(CN3CCN(C(=O)CCn4c(=O)oc5ccccc54)CC3)[nH]c(=O)c2c1C	23865102	MLWMVNJKCUFSNT-UHFFFAOYSA-N	467.551	2.244	0	40	JEAB	
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-]	33450423	MIENBDQMPILZLW-CDCQXCROSA-N	487.421	2.398	0	40	JEAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3cccnc3)CC1)cn2CCC(=O)O	36357675	ULVKUPRYCRTEIN-QHCPKHFHSA-N	452.511	2.463	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Oc2c(OC)cccc2C(=O)OC)CC1	40155027	UDFQQEBDKAWLON-UHFFFAOYSA-N	491.518	2.275	0	40	JEAB	
COc1ccc(Cl)cc1N1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1=O	49595384	RDDGAYGELPJUTO-KSFYIVLOSA-N	499.951	2.212	0	40	JEAB	
COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C	72191471	MRGVSQHTUNKDMA-UHFFFAOYSA-N	455.496	2.434	0	40	JEAB	
COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	101427911	AQOFWDOOOSLKPH-YRUJOECTSA-N	480.473	2.366	0	40	JEAB	
COc1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N1CCCCC1	102244896	AWPVMOGFFCEBOM-ROUUACIJSA-N	477.583	2.374	0	40	JEAB	
CCOc1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)cc(Cl)c1OCC(=O)N(C)C	105741655	XKNPRODTLZSEQZ-IRYLMLMTSA-N	466.987	2.180	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222888708	YVENHMFALRWXGO-MRXNPFEDSA-N	451.976	2.312	0	40	JEAB	
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1ccccc1Cl	223182767	NXQVJKPVSKDNEX-UHFFFAOYSA-N	479.986	2.175	0	40	JEAB	
CC(C)Oc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1	224735541	SEJIVFWWKGOPOA-UHFFFAOYSA-N	475.611	2.388	0	40	JEAB	
COc1cc(C)c(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1	225171217	VENZBUSDZCAPSE-UHFFFAOYSA-N	470.569	2.142	0	40	JEAB	
CNC(=O)[C@@H]1CN(C(=O)C2(C)CCN(C(=O)c3ccccc3)CC2)CCN1Cc1ccccc1	257227629	FQEQPCRISICMND-QHCPKHFHSA-N	462.594	2.388	0	40	JEAB	
CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CNS(C)(=O)=O)CC[C@@H]1Oc1ccc(F)cc1	257246607	IUVSLXORLOENKV-UGKGYDQZSA-N	491.585	2.020	0	40	JEAB	
O[C@@]1(COc2ccc(F)c(F)c2)COCCN(Cc2cccc(OCCn3cncn3)c2)C1	585282475	KSHWSTRQBJJBBZ-HSZRJFAPSA-N	460.481	2.278	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCn1c(CO)nc2ccccc21	604419650	RFFGOCNMXGCEIX-RUZDIDTESA-N	481.512	2.460	0	40	JEAB	
Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(C(=O)Cn6cnnn6)CC5)(C4)C2)C3)cc1C	614447872	PVLXFBOKIALTBA-QJMPUOCTSA-N	462.598	2.499	0	40	JEAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cn[nH]c3-c3ccccc3)c(=O)n12	2749498	HWWODFPQYYMLIS-XEGLSSAQSA-N	472.526	2.249	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1C	3351404	PIUSLJXHGDHBKK-UHFFFAOYSA-N	489.575	2.382	0	40	JEAB	
CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	4388885	JITJXNRZRRHLIV-SNCIUJLASA-N	495.576	2.102	0	40	JEAB	
COc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	9119436	TZAFAKAWCMNAPY-UHFFFAOYSA-N	451.472	2.415	0	40	JEAB	
COc1cccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1	9493021	JSJWICGWIOHVBN-INIZCTEOSA-N	473.576	2.132	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)CCC(=O)c2cccs2)c(=O)[nH]c1=O	9493057	PKJNGKKYBXWNCC-UHFFFAOYSA-N	478.571	2.176	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)NCCc1ccc(OC)cc1	9761922	FRKUIYZKDPDWEM-UHFFFAOYSA-N	465.506	2.464	0	40	JEAB	
Cc1cc(OCC(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCC3	11867053	GWHVGLSDQZQRLF-MRDQGFSESA-N	468.550	2.239	0	40	JEAB	biogenic
COc1ccc(NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)c(OC)c1	12031395	DQPMJAFETBTFRK-CQSZACIVSA-N	457.501	2.056	0	40	JEAB	
O=C(Nc1ccc(F)c(F)c1F)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F	12031527	JBHZPRZETBUHKE-SNVBAGLBSA-N	451.419	2.456	0	40	JEAB	
CC(=O)c1ccc(N2CCN(Cn3nc(C[C@@H]4CCS(=O)(=O)C4)oc3=S)CC2)c(F)c1	12550867	HWAXRBRPNMXZDH-HNNXBMFYSA-N	468.576	2.304	0	40	JEAB	
CC[C@@]1(C)NC(=O)N(NC(=O)CCc2nc3ccccc3n(-c3ccc(OC)cc3)c2=O)C1=O	12617017	NMBQPASTXYHSCU-XMMPIXPASA-N	463.494	2.079	0	40	JEAB	
O=C1C(=O)N(CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C(=O)N1CCC1=CCCCC1	12917346	PHWWKYLFNJYATE-FQEVSTJZSA-N	459.568	2.315	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	12926988	OVJOUENPWUYVSK-UHFFFAOYSA-N	474.564	2.026	0	40	JEAB	
C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1nnc2ccccn12	12981425	JAXNGDUBMRMAKX-AWEZNQCLSA-N	493.387	2.269	0	40	JEAB	
COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)COc2ccc3ccccc3c2)CC1	16973438	AZCRICFKOUIEMS-UHFFFAOYSA-N	483.590	2.495	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1ccc(F)cc1F	18436422	HNONPYBAQDKGRQ-AWEZNQCLSA-N	497.520	2.236	0	40	JEAB	
O=C(CNC(=O)c1ccccc1)NCC1CCC(C(=O)N2CCN(CCc3ccccn3)CC2)CC1	20622195	KARHOAOLRHIAJM-UHFFFAOYSA-N	491.636	2.121	0	40	JEAB	
O=C(O)[C@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(CC(=O)N2CCOCC2)CC1	20725442	IIOBHXFTIMCBLW-VWLOTQADSA-N	462.550	2.437	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(N(C)S(C)(=O)=O)cc1OC	22251358	FKZYLWFWJWHQIZ-UHFFFAOYSA-N	451.520	2.201	0	40	JEAB	
CCCCN(C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	22962623	QPDKVEHCKNTHRK-SFHVURJKSA-N	471.558	2.339	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)N1CCN(c3ccccc3Cl)CC1)C2=O	23675356	SYXSNGVKEOEATQ-UHFFFAOYSA-N	476.961	2.033	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(C(=O)C3CC3)CC2)c1	25167328	YWKNCYQQFWEELY-UHFFFAOYSA-N	457.552	2.499	0	40	JEAB	
NC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	29976400	WWKURUSFEUMUPB-KRWDZBQOSA-N	485.393	2.106	0	40	JEAB	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1Cl	31612564	MGNUUSVSGUZSSL-QRWLVFNGSA-N	459.955	2.466	0	40	JEAB	
O=C(CSc1nnc(NCc2ccc(F)cc2)s1)N1CCN(CC(=O)N2CCCC2)CC1	35362829	LGOXARCVOFHUBR-UHFFFAOYSA-N	478.619	2.148	0	40	JEAB	
CCC1(CC)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)C1=O	39198990	CKDIGKFTSXZGHE-RVDMUPIBSA-N	462.503	2.089	0	40	JEAB	
O=C(Nc1ncnc2c1nc(OCc1ccccc1)n2[C@H]1C[C@H](O)[C@@H](CO)O1)c1ccccc1	43771679	PPQZVFLCUBMPSI-IPMKNSEASA-N	461.478	2.298	0	40	JEAB	
NC(=O)C1(N2CCCCC2)CCN(c2ncc(C(=O)NCc3ccc(F)c(Cl)c3)c(N)n2)CC1	67336467	NXFZSMBNGDKVNT-UHFFFAOYSA-N	489.983	2.092	0	40	JEAB	
CCOC(=O)C1=C(CN(C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@H]1c1ccco1	96126360	QCDZVGBLGKRGQX-QFIPXVFZSA-N	454.527	2.419	0	40	JEAB	
O=C1CC[C@@H](N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)C(=O)N1	104185625	NYISZGIAHBMNSH-PAOBCCSPSA-N	480.946	2.238	0	40	JEAB	
O=C1O[C@H]([C@@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccccc2Cl)[C@H](C(=O)c2ccccc2Cl)C1=O	104247085	RXDMJBULRJMAFK-FQZPYLGXSA-N	475.236	2.280	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222660246	NMQKASMRZHKWNB-LBPRGKRZSA-N	484.361	2.301	0	40	JEAB	
CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCCN3CCOCC3)c2)C1	257266042	MBILFGMHBRROLR-AREMUKBSSA-N	466.582	2.055	0	40	JEAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	260777102	YNDHIUBQQLGZLF-GOSISDBHSA-N	461.584	2.403	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccc(F)cc4)[C@H]3SC2)s1	2803191	NNAZLEQSLPBGME-RHSMWYFYSA-N	480.568	2.059	0	40	JEAB	
CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(=O)OC)C1	3007019	SJTDBRFITBFNHJ-UHFFFAOYSA-N	493.607	2.186	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	3334899	KBOIOARTBLVMTQ-UHFFFAOYSA-N	487.603	2.237	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1	4092666	QVSWSKZTQQLAIF-XMMPIXPASA-N	474.521	2.372	0	40	JEAB	
O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	8825558	VYTJXULGZZOFDQ-WEVVVXLNSA-N	454.548	2.493	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(C(C)=O)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	9129994	LRBFQQLOBHOAQH-UHFFFAOYSA-N	493.655	2.014	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1	9390393	TWYNEYCLWFRJSO-UHFFFAOYSA-N	494.598	2.484	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1	9572809	FDGZZAUEQPVFOD-QGZVFWFLSA-N	452.511	2.104	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@@H]2CCCO2)ccc1N1CCOCC1	9662441	KZHIQRPBPZENBF-FQEVSTJZSA-N	461.540	2.450	0	40	JEAB	
O=C(NCCc1ccc2c(c1)OCCO2)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	10042929	SVEMNTWZILCXPI-UHFFFAOYSA-N	476.459	2.490	0	40	JEAB	
CCCN(C(=O)CSc1ncn(-c2ccccc2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	11476250	NLHVSNVOSHTKBP-UHFFFAOYSA-N	491.577	2.283	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CC(=O)N3CCN(c4ccccc4OC)CC3)c(=S)[nH]c2c1	12415787	HWCMEAPYCWLDSV-UHFFFAOYSA-N	468.535	2.203	0	40	JEAB	
Cn1c(-c2ccccc2)c(C(=O)COC(=O)C2CCN(S(N)(=O)=O)CC2)c2ccccc21	12522908	DDFSJMBCWOFLBE-UHFFFAOYSA-N	455.536	2.487	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)COc1ccc2c(c1)CCC2	12532398	KKGYPCXAUPRWFA-UHFFFAOYSA-N	488.562	2.065	0	40	JEAB	
Cc1csc(Sc2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2[N+](=O)[O-])n1	12539818	QUQWNIJTTXQWAT-UHFFFAOYSA-N	496.548	2.479	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1	12613592	OQAOMLKJLMVMAF-UHFFFAOYSA-N	473.599	2.075	0	40	JEAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13004184	CIWRASIHITVLRY-IAGOWNOFSA-N	480.583	2.191	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCCCN1CCCCC1)c1ccc(I)cc1	13671146	VJHQVJZGPRPVRO-UHFFFAOYSA-N	479.384	2.049	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)OCO2	14399925	ZQHGFASOYFQTQJ-UHFFFAOYSA-N	459.524	2.446	0	40	JEAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12	16010138	YSIZNFPCELLMEC-PBWVOLNLSA-N	473.316	2.184	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1	18203222	CTVUUFMNRDEJHO-UHFFFAOYSA-N	472.343	2.181	0	40	JEAB	
COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c(OC)c1OC	19890035	AUFOZEIPXFMAOZ-UHFFFAOYSA-N	463.556	2.177	0	40	JEAB	
NC(=O)CCN(C(=O)COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1	21761076	LOSBNEULHQUEHU-UHFFFAOYSA-N	458.442	2.012	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	22227589	HADFFBPJITZOEL-UHFFFAOYSA-N	454.570	2.009	0	40	JEAB	
O=C1NC2(CCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	23731181	BIFPDXVGAIAOQV-UHFFFAOYSA-N	460.600	2.084	0	40	JEAB	
C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)c2ccc(I)cc2)CC1	29361052	AMWRHBXAWXLBAF-HNNXBMFYSA-N	455.340	2.450	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCCCCC1	35413733	OCSCOPCNYBXSIK-UHFFFAOYSA-N	450.424	2.220	0	40	JEAB	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)O	36372371	VWQWXZAWFPZJDA-LHEBAPQZSA-N	462.539	2.197	0	40	JEAB	
CCN(C(=O)c1cnn(Cc2ccccc2)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	40146521	BGXNQFHKAAEKRV-UHFFFAOYSA-N	458.522	2.387	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCc1cccc(OC)c1	64817689	FAFHRVYXYQDYHV-UHFFFAOYSA-N	479.512	2.200	0	40	JEAB	
Cc1cccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)c1	65101368	ICGOCCHVVNRJSH-UHFFFAOYSA-N	466.567	2.295	0	40	JEAB	
COc1ccccc1NC(=O)/C=c1/s/c(=C/c2ccc(O)c(Br)c2)c(=O)n1C	96765637	VOGIBTHEIPKFDS-JKQIVKDKSA-N	461.337	2.172	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)c2ccccc2O1	222760139	ZANMVEBXWFTMAT-NRFANRHFSA-N	476.551	2.275	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222928283	ZTWZOFGMAOCXIW-OAHLLOKOSA-N	477.970	2.428	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(F)c(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1	257275354	NOZFOWQKVUCEET-UHFFFAOYSA-N	454.423	2.214	0	40	JEAB	
CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3cccc(OCCN4CCCC4)c3)C2)ncn1	257317807	VLGFZHHGJXTHPC-RUZDIDTESA-N	468.602	2.096	0	40	JEAB	
O=C(NCCN1CCOCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl	408606914	PIWHIIWATSLBQA-LJQANCHMSA-N	486.421	2.331	0	40	JEAB	
O=S1(=O)C[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H](O)C1	575422881	DBXJCOADEJHCOW-SJORKVTESA-N	450.365	2.342	0	40	JEAB	
CCOc1cc(CN(C)C[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN1CCOCC1	585274406	VZSVCZAXZFMIET-SANMLTNESA-N	485.629	2.050	0	40	JEAB	
CS(=O)(=O)CCS(=O)(=O)c1ccccc1C(=O)NCc1cc(F)c(Cl)cc1F	1531398739	BJAPVXSIOLKJRR-UHFFFAOYSA-N	451.900	2.367	0	40	JEAB	
COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(=O)N3)cc1	2264694	VQCXVORYVHJOLU-HXUWFJFHSA-N	494.813	2.328	0	40	JEAB	
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NC[C@H]1CCCO1	6193381	QICCVORXDPWWGA-LJQANCHMSA-N	474.627	2.497	0	40	JEAB	
O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cnc2ccccc2c1)NC[C@@H]1CCCO1	6475220	QUAYKIAAMHHMLQ-IBGZPJMESA-N	489.511	2.356	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1	9375952	GIQDFHMAGVFXIM-UHFFFAOYSA-N	450.561	2.300	0	40	JEAB	
CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1	9707602	VRUVHKRRHGWNLU-UHFFFAOYSA-N	476.536	2.177	0	40	JEAB	
COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cn1	9736079	HDZMHDOAWXSSLI-UHFFFAOYSA-N	469.361	2.069	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cn3nnc(COc4ccccc4)n3)cc2)nc(C)n1	9831824	HNZKDCRMCGMENP-UHFFFAOYSA-N	494.537	2.098	0	40	JEAB	
CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OCC	9956565	KGWUXCCABVMZMR-UHFFFAOYSA-N	462.568	2.477	0	40	JEAB	
CCC(=O)N1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	11666224	PPAACAONEKEECW-IBGZPJMESA-N	463.538	2.012	0	40	JEAB	
Cc1cc(NC(=O)[C@@H](OC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c2ccccc2)no1	12997832	IHMXRVJZQUSQDS-FQEVSTJZSA-N	468.491	2.335	0	40	JEAB	
CC(C)[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](C(=O)O)C(C)C	15953743	YXZRYSMUWFYTOW-FCHUYYIVSA-N	472.538	2.417	0	40	JEAB	biogenic
COc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1S(=O)(=O)N1CCCC[C@@H]1C	16043612	CDDXKKFNKJQZPZ-ZDUSSCGKSA-N	495.579	2.214	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CC(=O)NC3CCN(Cc4ccccc4)CC3)c(S)nc2c1	16942321	OINUQJMLTFVLNQ-UHFFFAOYSA-N	466.563	2.253	0	40	JEAB	
O=C(CCC1CCCCC1)NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21	17204102	JDRXHMXOTCFHOP-UHFFFAOYSA-N	463.590	2.420	0	40	JEAB	
Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1C	19823440	KLAOHCOARSOHCE-NRFANRHFSA-N	458.628	2.333	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccccc1C(=O)NCc1ccco1	23190802	XOKSTQMNWVSGAA-UHFFFAOYSA-N	465.510	2.009	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)[C@@H]4CCS(=O)(=O)C4)CC3)cc2)cc1	23844515	BWJOTWIBRHAPIS-HXUWFJFHSA-N	471.579	2.026	0	40	JEAB	
O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1	23989952	WOCAAQOXJAQLCP-UHFFFAOYSA-N	483.569	2.092	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2nc(-c3cccs3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)CC1	32616535	WBYUTKRVLGUZSJ-MRXNPFEDSA-N	487.607	2.132	0	40	JEAB	
Cc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C2CC2)cc1	32882745	PCQKYDDKIYFHAS-CTNGQTDRSA-N	462.593	2.342	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@@H](C)[C@H]4[C@]34C=C[C@H]2O4)cc1	35485208	DHDLGDJICXZNAK-UZHIEFCDSA-N	462.502	2.405	0	40	JEAB	biogenic
COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)CN2CCOCC2)cc1	36393675	XPIUFRGSSOUUKN-JOCHJYFZSA-N	472.567	2.077	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1c(C)cc(=O)oc1C	40017798	SNFSNAQJJQRVLZ-UHFFFAOYSA-N	478.523	2.235	0	40	JEAB	
Cc1ccc2cc(CN(Cc3nnnn3C[C@H]3CCCO3)C[C@@H]3CCCO3)c(=O)[nH]c2c1C	57607359	RNGLLZWWPIQIIC-LEWJYISDSA-N	452.559	2.492	0	40	JEAB	
COc1ccccc1CN1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	58018469	OHPHUTLLDISDOB-UHFFFAOYSA-N	473.595	2.111	0	40	JEAB	
O=C(CCn1ccc2ccc(Br)cc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	61721431	MSSACBYVPVMOFM-KRWDZBQOSA-N	454.390	2.125	0	40	JEAB	
O=C1CCCC(=O)N1CCS(=O)(=O)N1CCC[C@@H](c2nnc(-c3ccccc3F)s2)C1	77177504	LHCFANNQCALJKD-CQSZACIVSA-N	466.560	2.393	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(Cc3cccs3)C(=O)[C@H]24)no1	100436252	DUYKUDNQILNNKL-PQMHHOSISA-N	482.562	2.393	0	40	JEAB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	102767596	ZNGRROXWWVADQO-LSTDLKDCSA-N	454.662	2.439	0	40	JEAB	
COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)N2CCOCC2)cc1	105534412	CPOOMBYFLRSAFN-MZNJEOGPSA-N	473.595	2.345	0	40	JEAB	
Cc1ccc(OCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1Cl	224142937	BAZWMIMVMPECMD-UHFFFAOYSA-N	454.932	2.381	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224206334	BTDRSIMNIZDRKH-HXUWFJFHSA-N	489.594	2.433	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN(c3ccccc3C)S(C)(=O)=O)CC2)cc1	225115099	KMHVBADNFDCVIF-UHFFFAOYSA-N	493.651	2.383	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225193287	OGLNJSCOPWKJJY-HNNXBMFYSA-N	482.400	2.378	0	40	JEAB	
CN1CCC2(CCCCN(C(=O)Cc3ccccc3Cl)CC[C@H](O)[C@H](O)COC2=O)CC1	643578951	MRRRBBQNKZSHLQ-LEWJYISDSA-N	467.006	2.262	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@@H]3CCCO3)C[C@H]3CCCO3)cc2c1	928026	JJVPKXUHQKUODZ-RTWAWAEBSA-N	468.558	2.274	0	40	JEAB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1	2646509	CODUFBZZFRQASN-UHFFFAOYSA-N	453.542	2.369	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c3ccccc3n2)cc1	3333231	PCOAABAMMWNYBI-UHFFFAOYSA-N	458.474	2.230	0	40	JEAB	
CC(C)(CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1	8452894	UDJIFBCEFLAWSD-PMACEKPBSA-N	476.577	2.351	0	40	JEAB	
C[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O	8606949	LHCOOACTUZDLLX-SJLPKXTDSA-N	491.610	2.446	0	40	JEAB	biogenic
Nc1c(C(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)c(=O)[nH]c(=O)n1C1CC1	8893416	VDVOMTOHKMCNIA-UHFFFAOYSA-N	487.973	2.263	0	40	JEAB	
Cc1cc(C)cc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1	9254505	SCJVBHVOEIWXEB-INIZCTEOSA-N	457.577	2.398	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@H]1CCS(=O)(=O)C1	9440143	VITLYTTUPHUZGM-FQEVSTJZSA-N	499.029	2.407	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc(-n2cnnn2)c1	9477495	XKSMUHIXXRLLSS-UHFFFAOYSA-N	456.528	2.163	0	40	JEAB	
COc1ccc(CCN2C[C@@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2=O)cc1OC	9647051	ZPELNMUREIFZIB-FQEVSTJZSA-N	466.582	2.485	0	40	JEAB	
Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1=O	9668514	QSUBKVIPHVNLRY-PKOBYXMFSA-N	457.552	2.444	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C	10933451	MNFDEAIQJWUKET-AWEZNQCLSA-N	496.513	2.006	0	40	JEAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1	11907639	OMHHDLMYNSWMFJ-UHFFFAOYSA-N	465.597	2.136	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)N(C)C)cc1	12525629	ROOGCQZWLZHSTK-QFIPXVFZSA-N	487.626	2.184	0	40	JEAB	
CCn1c(CCC(=O)O[C@@H](C)C(=O)N2CCCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21	12539788	WVNBYSYCWPGSIG-INIZCTEOSA-N	464.588	2.183	0	40	JEAB	
O=S(=O)(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccc(F)cc1	13565382	IVXJDNWMGANYOD-UHFFFAOYSA-N	497.614	2.042	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@H]1CCS(=O)(=O)C1	14247511	HTLGFHOYYAPBGS-RDJZCZTQSA-N	462.524	2.421	0	40	JEAB	
Cc1ccc(CNCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1	14360579	DDTIRHPWDLFPNS-UHFFFAOYSA-N	472.611	2.344	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3nc4ccccc4c(=O)[nH]3)cc2)C[C@@H](C)O1	16618665	JFFKMSROWXVMEY-HUUCEWRRSA-N	457.508	2.078	0	40	JEAB	
COc1cc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nccnc32)cc1Cl	16840578	ITXRDCZZASQQKU-UHFFFAOYSA-N	481.896	2.311	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1	20492071	GXEAAWUERZYTRD-IBGZPJMESA-N	481.958	2.272	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)C1=O	22800855	LNXQHAOLDYSZPW-HSZRJFAPSA-N	490.029	2.494	0	40	JEAB	
CCCNC(=O)[C@H]1CN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c2ccccc2O1	23148560	JFDBYHVAUHUVSV-QGZVFWFLSA-N	472.972	2.226	0	40	JEAB	
Cc1ccc([C@H](CN2CCOCC2)NC(=O)[C@H]2CS[C@@H](Cc3ccc(F)cc3)C(=O)N2)cc1	25604901	QKLYJKZORKQDMC-ZRBLBEILSA-N	471.598	2.467	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4OCC)c(=O)c3s2)C1	33141279	YXHHAGQXGZGNGV-OAHLLOKOSA-N	484.582	2.243	0	40	JEAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)[C@@H](C)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	39621701	SXVVBARQUQPARE-NVXWUHKLSA-N	450.495	2.173	0	40	JEAB	
O=C(CN1CCCN(c2nc3ccccc3[nH]2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2	58357811	GIFFTKZTGUTDSK-UHFFFAOYSA-N	450.499	2.195	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)c(OC)c1	82059960	PWXVNYGCJURVEY-UWSDUSPXSA-N	496.545	2.304	0	40	JEAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]32)cc1	101950043	FKMRIPWFFVLOAJ-PJOZWBNVSA-N	472.544	2.003	0	40	JEAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)s1)c1ccccc1	224878509	IDURPJMGXNGFGJ-UHFFFAOYSA-N	473.536	2.064	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1	226046801	CPGDGIJTOWSRMS-FQEVSTJZSA-N	462.524	2.063	0	40	JEAB	
O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(CC4CCCCC4)C[C@@H]13)CC[C@@H]2O	253401398	MUWAQHNYGBBZOR-ALJFMCDRSA-N	485.625	2.201	0	40	JEAB	
CN(C(=O)c1ccc(OCCN2CCCC2)cc1)[C@H]1CCCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	257233741	GQNNFTPHMPJRBQ-QZNHQXDQSA-N	493.612	2.500	0	40	JEAB	
COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c1	408614372	BMKXYNBVZOPXSS-UHFFFAOYSA-N	468.535	2.425	0	40	JEAB	
CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1	408693350	PNEJLNZOSMNQAW-UHFFFAOYSA-N	475.567	2.498	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1	931264	QHQSXRWGWWRWTN-UHFFFAOYSA-N	455.577	2.367	0	40	JEAB	
CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)N5CCOCC5)CC4)[nH]c32)cc1	1324752	QZXJRIIZMFUBDJ-UHFFFAOYSA-N	479.585	2.492	0	40	JEAB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2	4162669	JCPADRHGNLEBGE-UHFFFAOYSA-N	492.594	2.414	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	4388437	OHCILMZKVZAIAZ-GCJKJVERSA-N	495.573	2.046	0	40	JEAB	
COC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	6003396	MLEXHZTVIXNUFI-RYQLBKOJSA-N	481.615	2.038	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1CCC(c2ccccc2)=N1	8825722	XBNAJQWAFMBRRX-FQEVSTJZSA-N	475.592	2.266	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)C1=O	8861223	UFLAMFCNRSFXRN-JOCHJYFZSA-N	490.969	2.369	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N4CCNC4=O)nc3c2)cc1	9126872	PQCGREQDNWWCJW-UHFFFAOYSA-N	462.509	2.281	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCCc3ccccc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	9411374	SMRHENYRTNGQQU-UHFFFAOYSA-N	479.537	2.284	0	40	JEAB	
CCCCN(C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O	9441848	ZRXLNIASMVXVGP-UHFFFAOYSA-N	479.603	2.006	0	40	JEAB	
Nc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1	9518206	JQTMRTHDZLCKAJ-UHFFFAOYSA-N	459.478	2.334	0	40	JEAB	
CCN(C(=O)CN1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1	9603555	YVYGXKAODRNLHY-UGKGYDQZSA-N	498.605	2.187	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	9667902	VGFHVJFCSVEKJA-NRFANRHFSA-N	473.576	2.171	0	40	JEAB	
O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9743258	RIFKNRCWXUJRKC-UHFFFAOYSA-N	483.637	2.498	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCc2ccccc2)cc1	9745224	FJLAHYHYUWXQIV-OAQYLSRUSA-N	457.596	2.403	0	40	JEAB	
C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	9817787	CRYGYOWHMQNXKA-KRWDZBQOSA-N	471.604	2.482	0	40	JEAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1cccs1	9831819	UOQOKBUAWQWQDB-OAHLLOKOSA-N	487.625	2.161	0	40	JEAB	
O=C(COc1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1	9849315	QZTWSGVYEUUKAI-UHFFFAOYSA-N	451.437	2.216	0	40	JEAB	
COc1cc(C(=O)N(C)Cc2ccccc2N2CCOCC2)ccc1OCC(=O)N1CCOCC1	9950950	AQLHDKFTBDNDOQ-UHFFFAOYSA-N	483.565	2.042	0	40	JEAB	
CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(C(=O)OC)Nc3nnnn32)cc1	10232200	PKQCGOOOCKDRKE-SFHVURJKSA-N	450.411	2.305	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)ccc1N1CCCC1=O	11446836	YUYCBPVNGFIENH-SFHVURJKSA-N	468.535	2.374	0	40	JEAB	
O=C(CSc1nnc(NC(=O)CCn2cnnn2)s1)Nc1ccc(Br)cc1	12374580	NSEJQHPKAFAVAF-UHFFFAOYSA-N	469.350	2.047	0	40	JEAB	
O=C(c1c[nH]nc1-c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	12506193	FQFFGXMQQJNVBS-UHFFFAOYSA-N	472.498	2.134	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)O[C@@H](C)C(=O)N3CCOCC3)c2)cc1	12526315	RATPJWLDDWKQIN-INIZCTEOSA-N	462.524	2.209	0	40	JEAB	
C[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12569189	XGDCFWFPKGZFGH-HNNXBMFYSA-N	488.591	2.074	0	40	JEAB	
CCCc1cc(O)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)n1	12761693	HZKACSTVESRIJS-UHFFFAOYSA-N	472.539	2.038	0	40	JEAB	
CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c(C)c1	13669324	UONHZUXFSJOQRS-UHFFFAOYSA-N	462.524	2.454	0	40	JEAB	
Cc1cccc(-c2nnc(SCC(=O)N(C)C[C@H]3COc4ccccc4O3)n2CC(N)=O)c1	16929085	ZFJIPEIQBFODPK-KRWDZBQOSA-N	467.551	2.129	0	40	JEAB	
COc1ccc(CNC(=O)Cn2c(=O)n(CCCCC(=O)NCC(C)C)c(=O)c3ccccc32)cc1	17113246	OAENFNFZBIMXKJ-UHFFFAOYSA-N	494.592	2.431	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCCC1)N1CCOCC1)OCCO3	19292499	YNPBSENQSKIHQP-NRFANRHFSA-N	452.515	2.213	0	40	JEAB	
CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1	19831345	QCKMIWFZXIIHDL-IBGZPJMESA-N	480.565	2.139	0	40	JEAB	
CCOc1ccc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c(Br)c3C)no2)cc1	21455207	NRIAMPLRMVPAQK-UHFFFAOYSA-N	491.346	2.252	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)C1=O	21760595	VIYDUIOOCGJNFH-VWLOTQADSA-N	496.589	2.218	0	40	JEAB	
CCOC(=O)C1=C(CN(C)Cc2ccn(CC)n2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1	22707670	FWCKAKGQCZYWBW-QFIPXVFZSA-N	471.558	2.361	0	40	JEAB	
O=C(OCc1ccc(F)cc1Cl)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1	23033528	BZOBRSOOBIXUOL-OAHLLOKOSA-N	461.920	2.302	0	40	JEAB	
CC(C)(Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	23326346	PQGPDTLUZXTOQT-MRXNPFEDSA-N	470.544	2.087	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O[C@@H](C(=O)NC1CC1)c1ccccc1	32741698	NKPATASANIRIEI-YCRPNKLZSA-N	474.535	2.078	0	40	JEAB	
CCN(CC)C(=O)N1CCC[C@@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1	32913020	JYPPIZITZZIKNK-GOSISDBHSA-N	466.604	2.128	0	40	JEAB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N(CCC(N)=O)Cc2ccccc2)C1=O	36396530	QXLJUDGCEZCSJT-QFIPXVFZSA-N	487.354	2.120	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1	57414840	UXNWKLOABBARMA-HSZRJFAPSA-N	466.538	2.307	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)Cn2nc3sc4ccccc4n3c2=S)c(=O)[nH]c1=O	62590071	JOVMNIBKOLGHSJ-UHFFFAOYSA-N	475.600	2.423	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	63376414	SKIBYSXMQKQYJE-ROUUACIJSA-N	450.944	2.372	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)n(Cc3cccc(OC)c3)c(=O)c3sccc32)C1	67205676	RUEMNGADVRGZGI-QGZVFWFLSA-N	485.562	2.083	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(CC(=O)O)C(=O)[C@H]12	105685322	FBFLAKLJZPCBTA-IYQCINKMSA-N	456.545	2.303	0	40	JEAB	
COC[C@H](C)NC(=O)Cn1c(=O)/c(=C\c2cccc(C(F)(F)F)c2)s/c1=C/C(=O)C(C)(C)C	105764792	SNAHAOJYDMNSAU-ZPMJUWIFSA-N	484.540	2.304	0	40	JEAB	
CN(C)CC(C)(C)CNC(=O)C1CCN(C(=O)[C@@H](C(=O)c2ccccc2)n2ccccc2=O)CC1	199429495	GGWKKGLRBWGHFQ-HSZRJFAPSA-N	480.609	2.215	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222756566	UQVLODKVSNPRKC-LBPRGKRZSA-N	484.361	2.301	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222793680	IBCPVXZXKHEFHF-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223389846	QHVSMPPTFMGQBR-HXUWFJFHSA-N	465.547	2.154	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2	224998685	HZYJZSMIFRLZTC-UHFFFAOYSA-N	461.540	2.089	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(C4CCCC4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)no1	245230527	TZHDDIARQGFJSU-ONDKGVJBSA-N	468.554	2.464	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCC[C@@](C)(C(=O)N2CCOCC2)C1	257323744	WLQMMUSNWVXTKY-RUZDIDTESA-N	453.587	2.448	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1OC	260902784	VVCMZNGUTDQLEX-GFCCVEGCSA-N	465.553	2.410	0	40	JEAB	
Cc1onc(-c2cccnc2)c1C(=O)N1CCC2(CCCCOCCCNC(=O)[C@H](C)NC2=O)CC1	643564060	BDRHONXTNSJCLM-SFHVURJKSA-N	497.596	2.479	0	40	JEAB	
O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1	1115951907	PDYUZLARTWWANU-GJZUVCINSA-N	458.518	2.354	0	40	JEAB	
CCOC(=O)c1cc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc(C(=O)OCC)c1	2646375	LOZURMJBUSROLI-UHFFFAOYSA-N	481.461	2.082	0	40	JEAB	
CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)CSCC(=O)O)C1	4237225	GGISEMIBSADITE-FUHWJXTLSA-N	455.580	2.340	0	40	JEAB	biogenic,in-vitro
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)sc(C(=O)NC)c1C	8644410	BVLVNWSFCLNYKP-QHCPKHFHSA-N	486.550	2.389	0	40	JEAB	
CCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1	8722792	VXPNIELIPUYXDT-UHFFFAOYSA-N	453.546	2.298	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cc1ccc(N2CCCC2=O)cc1	9366356	FUVGVDJJDJNQNP-HXUWFJFHSA-N	458.584	2.187	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)c2ccccc2C1=O	9666551	XELSRSDQKBXKGL-UHFFFAOYSA-N	471.535	2.495	0	40	JEAB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1S(=O)(=O)N1CCCC1	9818256	OWKWXNNNIKOOHI-MRXNPFEDSA-N	461.540	2.450	0	40	JEAB	
CCC(=O)N1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	11666225	PPAACAONEKEECW-LJQANCHMSA-N	463.538	2.012	0	40	JEAB	
Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c2=O)cc1	12236869	CHIVMDYXEAVEOK-UHFFFAOYSA-N	466.519	2.478	0	40	JEAB	
C[C@@H](Nc1cccc(N2CCCC2=O)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12586275	RHRQYDAVCMBTLL-QGZVFWFLSA-N	472.567	2.273	0	40	JEAB	
C[C@H](NC(=O)Cn1c(=O)c(Br)c(N)n(C)c1=O)c1ccc(Cl)cc1Cl	12997386	MOKKYNQSOYJDDY-ZETCQYMHSA-N	450.120	2.076	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccn1	13626220	RNMUCGODUXFNBZ-SVMVAKDDSA-N	490.601	2.469	0	40	JEAB	
CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O)[C@@H]1CCS(=O)(=O)C1	14128855	QLCQPLULCOWIHH-PGKMIFDNSA-N	461.540	2.014	0	40	JEAB	
Cc1cc(N2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)nc(C(C)C)n1	15032621	XOMAGMXXHIFPMR-UHFFFAOYSA-N	454.531	2.150	0	40	JEAB	
COc1cc(C)c(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1OC	15606157	KBTKUYYOQKFWLU-QGZVFWFLSA-N	460.508	2.050	0	40	JEAB	
COc1ccc(NC(=O)CCC(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(F)cc1	15900920	VMGNACZFXLFJLP-UHFFFAOYSA-N	465.503	2.213	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CCn2c(=O)oc3ccccc32)sc(C(=O)NC)c1C	17600184	GRRZIRCNNGNSNO-UHFFFAOYSA-N	489.506	2.073	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CCCC2=O)cc1	18701386	IPWLAIJQXUPQNV-UHFFFAOYSA-N	459.524	2.095	0	40	JEAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1F	20455672	XQQYDTKJYGJOFU-UHFFFAOYSA-N	485.541	2.402	0	40	JEAB	
O[C@@H](COc1ccc2c(c1)CCC2)CN1CCN(C[C@@H](O)COc2ccc3c(c2)CCC3)CC1	22942622	ATQXEYLKEGRIMQ-CLJLJLNGSA-N	466.622	2.461	0	40	JEAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1C[C@@H]1c1cnn(C)c1	48374830	PGGMNJMKBPNAQR-RTBURBONSA-N	461.588	2.029	0	40	JEAB	
CCOC(=O)CCN(C[C@H]1CCCN1CC)C(=O)c1ccc(N2CCCS2(=O)=O)cc1	58157271	XROFNWYYUJOBFW-HXUWFJFHSA-N	451.589	2.106	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	100778103	VKYRPVHFSWQZTP-UGCAPWQASA-N	478.936	2.431	0	40	JEAB	biogenic
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O	100902059	ULMQOLXBKPUMKD-KWJPEPNGSA-N	462.574	2.444	0	40	JEAB	
O=C1[C@H]2C[C@@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1cccc(Cl)c1	100930656	UKUAZBWOTIWXGB-OTWHNJEPSA-N	450.882	2.347	0	40	JEAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)c1ccc(Br)cc1	102078198	NWUVHZLGNIWHNP-UHFFFAOYSA-N	466.284	2.288	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222890695	VBBWPWMNFLSIHA-MRXNPFEDSA-N	482.002	2.320	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224024043	AISCJGODMGFFBK-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNS(=O)(=O)c4ccc5[nH]c(=O)oc5c4)OCC[C@@]31C2	257309100	TZNMQOGOJUCEOX-JFRQXZAWSA-N	477.583	2.136	0	40	JEAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCN4CCOCC4)CC3=O)cc2)cc1	408572909	AMISKEMSZPZNRL-NRFANRHFSA-N	494.592	2.204	0	40	JEAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1	408614709	GRMZKEAOPATXGC-SFHVURJKSA-N	468.529	2.269	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(c2ccccc2OC)CC1	408703274	QNVGUBUYHSFHKQ-UHFFFAOYSA-N	459.568	2.451	0	40	JEAB	
Cc1cc2ccccc2n1CC(=O)N1CCC2(CCCCOCCNC(=O)[C@H](C)NC2=O)CC1	643564046	YYJAOWSXBXGNPV-FQEVSTJZSA-N	468.598	2.380	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3)C(=O)O	2117145	MYSBCETWPNTPLT-FPTDNZKUSA-N	458.511	2.091	0	40	JEAB	biogenic
Cc1ccc2nc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)cc(=O)n2c1	3345781	CUHYGKQKTBOECD-UHFFFAOYSA-N	499.574	2.366	0	40	JEAB	
CC(C)COc1ccc(-c2nc3s/c(=C/c4ccc(OCC(N)=O)cc4)c(=O)n3n2)cc1	4465483	KPHNKJVGYCJQLH-YBFXNURJSA-N	450.520	2.265	0	40	JEAB	
COc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1S(=O)(=O)N1CCOCC1	6143061	PDKINHKRRZJYHT-UHFFFAOYSA-N	460.537	2.487	0	40	JEAB	
CN(C(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)[C@@H]1CCS(=O)(=O)C1	8765030	VHHFGLKRYXJOMO-CQSZACIVSA-N	475.563	2.410	0	40	JEAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1	8854767	WSXRGPFVROZOCV-RPXHZFJKSA-N	456.955	2.494	0	40	JEAB	
Cc1ccc2nc(COC(=O)/C=C/c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3Cl)cc(=O)n2c1	9003967	ZHTNWNSFLIODRD-NBUZRDOWSA-N	476.942	2.277	0	40	JEAB	
COc1cc(NC(=O)CNc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1	9127919	UZGGIZPTQZRISD-UHFFFAOYSA-N	469.947	2.429	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1	9129427	ULUVSYWQSYEVNZ-UHFFFAOYSA-N	477.539	2.246	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1	9156456	OPZXVFCXWJXWJT-CYBMUJFWSA-N	450.904	2.219	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N1CCc2ccccc21	9467299	CQPZLKJUAJXQEU-QGZVFWFLSA-N	466.556	2.358	0	40	JEAB	
C[C@@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9819672	LVNGBSXSTYQWPD-GFCCVEGCSA-N	469.614	2.253	0	40	JEAB	
COc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1Br	12618094	REVAHDFKYANQTF-UHFFFAOYSA-N	463.357	2.485	0	40	JEAB	
CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)CC(=O)Nc1ccc(F)c(F)c1F	13131388	JIUJOSUKLDPYLK-UHFFFAOYSA-N	484.500	2.397	0	40	JEAB	
C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@@H](O)c1ccccc1	13680724	ABKDNNBJNALDJS-VRRSQGNUSA-N	487.622	2.126	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1	14519769	SVKOVMZWDLKEPY-OAQYLSRUSA-N	457.600	2.324	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccccc1OC	18156309	UANOXEYNSBQOED-FGZHOGPDSA-N	466.538	2.232	0	40	JEAB	
O=C(NCC1(N2CCOCC2)CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	20938211	FCXQFONCNCXEPL-LJQANCHMSA-N	467.607	2.378	0	40	JEAB	
OCCN1CCN(Cn2nc([C@H]3COc4ccccc4O3)n(-c3ccccc3)c2=S)CC1	22037643	SRUVVVQIOOLLQU-OAQYLSRUSA-N	453.568	2.483	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(C)CC2)cc1	22871705	LZYOGYTYPJFBSG-QHCPKHFHSA-N	459.554	2.217	0	40	JEAB	
O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)N(Cc1ccccc1)c1nc2c(s1)CCCC2	22920061	RVZBUMMQCWLXOQ-HXUWFJFHSA-N	488.679	2.360	0	40	JEAB	
CCN1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)CC1	25767191	NBPVWLIZFZVSDX-UHFFFAOYSA-N	461.584	2.372	0	40	JEAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1O[C@@H](C)C(=O)OC	33766412	GBTLQINTIUCDQU-ATTDUZETSA-N	472.450	2.498	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)ccc1Br	36412977	BHEZPGJDZIQOSN-UHFFFAOYSA-N	473.437	2.434	0	40	JEAB	
C[C@H](NC(=O)[C@@H](C)S(=O)(=O)Cc1ccc(S(=O)(=O)N2CCCC2)o1)c1ccccc1	40121929	XLPKPLGFMIHRLA-JKSUJKDBSA-N	454.570	2.245	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1	58177939	FYPCHTWKARQQJN-ROUUACIJSA-N	473.617	2.277	0	40	JEAB	
CO[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	115090941	SUXVCWLPMZFCBT-IYGHGDFISA-N	450.915	2.225	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	217628421	UEOITCYHVGYOKV-BLYURKNTSA-N	456.545	2.383	0	40	JEAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	224468832	HMMUMVUCHIRQOD-QGZVFWFLSA-N	487.578	2.029	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	225402761	UWRXMEKDRUTSEZ-MRXNPFEDSA-N	451.976	2.432	0	40	JEAB	
COCC(=O)Oc1cc(OC(=O)COC)c2c(=O)c(-c3ccc([C@H](OC)C(=O)O)cc3)coc2c1	263583530	HTXHRQRACIWXGH-QHCPKHFHSA-N	486.429	2.336	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)CC1	408679255	VQGFNCXEOGXRJO-UHFFFAOYSA-N	453.561	2.221	0	40	JEAB	
CCn1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)c(C)n1	643559096	LSPNZZHVCVHSSO-OAHLLOKOSA-N	475.977	2.414	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)NC(=O)NC(C)(C)C	3353788	NUQIOLAPHXYYOV-HNNXBMFYSA-N	456.337	2.371	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cccnc1Cl	3401546	OLTGRONWXGPZQY-ZYOFXKKJSA-N	473.338	2.448	0	40	JEAB	
COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O	9119591	BJHDRZOXOIJDQF-KBPBESRZSA-N	476.580	2.371	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(F)cc2C(C)=O)cc1S(=O)(=O)N1CCOCC1	9493648	BKEOJEFOCXIIFU-UHFFFAOYSA-N	466.487	2.075	0	40	JEAB	
CN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	9689717	HTXRVIPXEXPGEV-GOSISDBHSA-N	457.581	2.126	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)NCCc1ccc(OC)c(OC)c1	9761864	XSORGLGFTAJEKV-UHFFFAOYSA-N	495.532	2.473	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2=O)cc1	9906752	GTSZFTOCQBOMLZ-OAQYLSRUSA-N	462.506	2.475	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1	11361786	IOEFNUGCVJMTON-UHFFFAOYSA-N	472.523	2.363	0	40	JEAB	
COc1cccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)c1	11665853	MCXQFHFBKNRFJC-UHFFFAOYSA-N	463.473	2.086	0	40	JEAB	
C[C@@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@@H](C(=O)O)[C@@](C)(O)[C@@](C)(O)[C@]1(C)O	12358947	SINKDOOOXWHCEZ-IREHDKGXSA-N	478.723	2.415	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C1	12585459	VWHLYMQGAQSGHX-OKILXGFUSA-N	468.480	2.407	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1	12686551	VGOPBPYFHVUEIW-UHFFFAOYSA-N	491.541	2.110	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccccc3OC)C2)cc1	12892055	QKWWFOHSOVSGSZ-SFHVURJKSA-N	459.568	2.395	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(=O)NCC(=O)O)cc3)cc2)C1	12940934	ISCAYNHTXJTWNU-IYBDPMFKSA-N	473.551	2.420	0	40	JEAB	
Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c1	13636434	MMMIYTLLDXMPSC-JOCHJYFZSA-N	484.000	2.126	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)CC2)cc1	14248586	NVTFVWCBIVXQPL-VWLOTQADSA-N	498.605	2.133	0	40	JEAB	
CC(C)N1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc(C(=O)NCCc3cccc(F)c3)c2=O)CC1	14977038	RUOJUYTXTRXTSV-QFIPXVFZSA-N	498.599	2.305	0	40	JEAB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N1CCc2ccccc2C1	17179652	VDQWYPJRPMNNLN-KRWDZBQOSA-N	460.625	2.083	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)NCc3ccccc3)CC2)cc1	18072678	HVDHTNVKFUBBDN-UHFFFAOYSA-N	458.584	2.142	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n(C)c1=O	18265266	LSFCKLAKBJEZPH-UHFFFAOYSA-N	451.870	2.222	0	40	JEAB	
O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CC(=O)N2CCOCC2)CC1	20713696	OVDADDJUJFUDBM-AREMUKBSSA-N	492.576	2.349	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1	22275601	KXDQHTIAQCNMHQ-KUHUBIRLSA-N	485.595	2.452	0	40	JEAB	
Cc1ccc([C@@H](CN2CCOCC2)NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1	23866918	UHIIVGNBQHMTBZ-JOCHJYFZSA-N	490.626	2.190	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	32957361	CWLVLUCDEOQUCC-MRXNPFEDSA-N	484.538	2.021	0	40	JEAB	
CCOC(=O)COc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1[N+](=O)[O-]	33663051	IYCBDGPNRSTWSQ-ZROIWOOFSA-N	473.394	2.009	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1	33939891	ZHPYJZZZKXKBRN-VXIUXGJPSA-N	458.559	2.423	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1	36086527	MJALQVZGRBLISZ-UHFFFAOYSA-N	465.641	2.205	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2	36227415	CXTRBASLJFHWJJ-UHFFFAOYSA-N	482.356	2.123	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	100207791	JSTPPTPAHRUDNT-MDTICMOCSA-N	451.454	2.274	0	40	JEAB	
COCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(NC(C)=O)ccc21	100873099	MIHTWEQZEMWSOQ-GYHWCHFESA-N	452.492	2.031	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222798278	AOZLVPLQKASWIF-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223041287	BPDYFEJZRCQDCJ-JOCHJYFZSA-N	459.612	2.290	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223087954	NGNHQKGRZINCIY-OAQYLSRUSA-N	460.600	2.161	0	40	JEAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCCC2=O)cc1	224318381	HEIKIRYHWVHSRY-UHFFFAOYSA-N	471.579	2.402	0	40	JEAB	
COc1cccc(OCCNC(=O)CCCN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	224731730	MEXSNANLWPZUEB-UHFFFAOYSA-N	466.556	2.454	0	40	JEAB	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](OC)(OC3(C)C)[C@H](O)C[C@]4(C)[C@@H]1C2	247925000	ALJZEGCNMPANDZ-FDWLRFPBSA-N	490.549	2.384	0	40	JEAB	biogenic,in-vitro
CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)CC1	408713509	DMJCLGFDKGHOIE-INIZCTEOSA-N	456.536	2.037	0	40	JEAB	
O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1	511389513	CSMDCCLUEBCNFG-IBGZPJMESA-N	489.532	2.128	0	40	JEAB	
C[C@]1(C(=O)N2CCN3CCn4c(C(=O)NCc5ccc(F)cc5)nnc4[C@H]3C2)CC=CCC1	585109903	JRFWEPQZSDZEEG-DVECYGJZSA-N	452.534	2.293	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4ccc(F)c(F)c4)C3)CC2)c1	585287631	PSSZEJZLPVGOBB-RUZDIDTESA-N	478.536	2.447	0	40	JEAB	
CC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	6075048	ZGOVVPKORXIMPU-SFHVURJKSA-N	499.549	2.444	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl	9119486	IMEQCEVEJFWZEU-SFHVURJKSA-N	485.946	2.120	0	40	JEAB	
COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(CCCN1CCOCC1)CO3	9410369	PWPFZEZWIJFPSF-UHFFFAOYSA-N	450.919	2.345	0	40	JEAB	
O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	9477183	ACBNDVANYJZPNY-OAQYLSRUSA-N	489.569	2.267	0	40	JEAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(Br)c1	11858361	HURGKHYWSPOPKT-UHFFFAOYSA-N	475.342	2.325	0	40	JEAB	
O=C(NCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)c1ccc(N2CCCC2=O)cc1	12594485	KDXBBTVZMPQDHU-UHFFFAOYSA-N	454.571	2.184	0	40	JEAB	
O=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12761516	PPGJFMDFZVOXMP-UHFFFAOYSA-N	459.387	2.285	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1	12779379	MXSFFOAAYXIMGA-IBGZPJMESA-N	493.607	2.181	0	40	JEAB	
C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O	12791226	SRZZPQYSTVNIAS-FATZIPQQSA-N	490.549	2.259	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1	12853886	ISIDFBRQHYQFOG-UHFFFAOYSA-N	472.519	2.448	0	40	JEAB	
CSCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O	12888705	RTUGCUGIZCZLPG-VQTJNVASSA-N	480.546	2.277	0	40	JEAB	biogenic
C[C@]1(CSc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)NC(=O)NC1=O	12914434	VUXJTUSYKBTXMB-RUZDIDTESA-N	480.590	2.270	0	40	JEAB	
O=C(NCCSc1ccc(Br)cc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	12983327	DHIDSZYWHQXFLF-UHFFFAOYSA-N	474.402	2.320	0	40	JEAB	
COC(=O)Cn1c(=O)c(C(=O)CSc2ccc(F)c(F)c2)c(N)n(Cc2ccccc2)c1=O	13014015	RDPQHMBZGIFULL-UHFFFAOYSA-N	475.473	2.067	0	40	JEAB	
C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13039963	UUROPCLGOOMCKZ-INIZCTEOSA-N	470.551	2.152	0	40	JEAB	
CCCc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@H](Cc4ccccc4)C3=O)CC2)cc1	13102519	WYQXNNFXCVYCQF-QFIPXVFZSA-N	470.595	2.066	0	40	JEAB	
COc1cc([C@H]2C/C(=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2)cc(OC)c1OC	13577116	ISCUJEDRRMQNHB-QFVIEVDGSA-N	472.885	2.442	0	40	JEAB	
CCCCn1c(O)c([C@H]2c3ccccc3Oc3nc(O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O	18039706	TYCOFIBCWZLBHZ-OAHLLOKOSA-N	454.483	2.391	0	40	JEAB	
CCN(CC)C[C@@H]1C(=O)N(CN(CC)CC)[C@@H]2[C@@H]1N(CN(CC)CC)C(=O)N2CN(CC)CC	18996894	PYZYMZQFTZNASK-ZRBLBEILSA-N	481.730	2.117	0	40	JEAB	
COCCNC(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1	20733164	UXTTXRVFUSUJPU-VWLOTQADSA-N	480.565	2.253	0	40	JEAB	
O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	23867112	RWYYSWWZLDWZFI-FQEVSTJZSA-N	475.636	2.428	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	24606656	XTDGNEODMBJXDX-OAHLLOKOSA-N	451.570	2.164	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	25165749	ONEUKLVVTKSJAP-UHFFFAOYSA-N	459.568	2.411	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)CC2)cc1	40160381	UWVCFVSQAAKPEK-GHTZIAJQSA-N	451.614	2.097	0	40	JEAB	
COc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3C[C@@H]3CCCO3)c(=O)[nH]c2c1	57607754	MSRNTQSJKIMREL-NRFANRHFSA-N	461.526	2.300	0	40	JEAB	
Cc1nc(-c2ccc3ccccc3c2)n(CN2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)n1	62588331	SEKSDWNOLXFSTH-RTBURBONSA-N	484.626	2.336	0	40	JEAB	
C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1	95948067	ZRJKVZWDTUYKGH-HOTGVXAUSA-N	479.537	2.393	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]4[C@@H]3C2=O)c1	101373725	LDXNJBAAYBUWAT-GJYPPUQNSA-N	468.487	2.190	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3C[C@@H](n4[nH]c(=O)n(Cc5ccccc5)c4=O)C(C)=C[C@H]3C2=O)cc1	222065674	ZSJHJZNFPDLKGH-QHAWAJNXSA-N	460.490	2.092	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225503937	OEWJAAZEXBZWAA-UHFFFAOYSA-N	490.003	2.295	0	40	JEAB	
COc1ccc(-c2noc(CN(C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1	225565372	UDPCSZGGQAJOKL-UHFFFAOYSA-N	472.523	2.038	0	40	JEAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C)c1	225659337	YPADIJPUHHNUKS-IBGZPJMESA-N	490.626	2.250	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(F)cc2)cc1	408603699	FOMVGCFXZFYMFW-UHFFFAOYSA-N	479.574	2.258	0	40	JEAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)NCc1ccccc1	408615920	UNHZCRLQTNDWTK-OAQYLSRUSA-N	475.549	2.138	0	40	JEAB	
Cc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)o1	524731722	INWQDHIFPQRPCP-RYRKJORJSA-N	465.506	2.035	0	40	JEAB	biogenic
C[C@]1(C(=O)N2CCN3CCn4c(C(=O)NCc5ccc(F)cc5)nnc4[C@@H]3C2)CC=CCC1	585109902	JRFWEPQZSDZEEG-CYFREDJKSA-N	452.534	2.293	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2COCCO2)cc1	1335150	GYYGQMNZGXUWKL-IBGZPJMESA-N	486.546	2.214	0	40	JEAB	
CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N)[C@@H]1CCS(=O)(=O)C1	3449810	HFXZWINMFJGCEA-LLVKDONJSA-N	464.400	2.093	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1ccc2c(c1)OCCCO2	8708063	ZJFKGLGZUDBZSG-SFHVURJKSA-N	462.572	2.091	0	40	JEAB	
Cc1cnc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cn1	8774329	KGXQCUQBAADKLX-UHFFFAOYSA-N	452.920	2.409	0	40	JEAB	
Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n1C1CC1	9365892	ABBOXWQZFIXLOK-UHFFFAOYSA-N	462.022	2.262	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3nccs3)nc(-c3cccc(F)c3)nc2n(C)c1=O	9517602	YELOABLNDPCBOY-UHFFFAOYSA-N	458.500	2.021	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1	9608531	QHDNAGIPVXYBHK-KRWDZBQOSA-N	456.568	2.053	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1n[nH]c2ccccc12	9612857	VFLKDGZNVKNEOP-UHFFFAOYSA-N	478.530	2.406	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1)NC1CC1	12541834	VUQCOUNGOYAKOI-UHFFFAOYSA-N	494.976	2.316	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)OCC(=O)C(C)(C)C	12923972	QRYOJRQKJXRATR-UHFFFAOYSA-N	491.566	2.070	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)n1	13063522	VCRLOXWCVSIMAQ-UHFFFAOYSA-N	487.611	2.468	0	40	JEAB	
C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)N3CCOCC3)nnc12	13085693	UVLNRPRNNVHKIF-CALCHBBNSA-N	470.599	2.424	0	40	JEAB	
O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NCc1ccc2c(c1)OCO2	13117644	DIZJIARNIXENJV-UHFFFAOYSA-N	481.940	2.053	0	40	JEAB	
Cc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1	13503240	QVNZJAYYZBXAFV-SFHVURJKSA-N	479.986	2.255	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12	13691499	KXQDJPFWJGVNBJ-AWEZNQCLSA-N	477.564	2.010	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)CC2)cc1	14095386	HFFLRCOSERMIPH-JOCHJYFZSA-N	473.595	2.111	0	40	JEAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC12CC3CC(CC(C3)C1)C2	15930028	MDODQGFAHGQZDD-UHFFFAOYSA-N	492.617	2.317	0	40	JEAB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)n1	16751821	JJQFTDGXPXZIKJ-JTQLQIEISA-N	484.987	2.245	0	40	JEAB	
COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2NCCO)c1C	22270004	RHEWPUJEGSFUBH-MRXNPFEDSA-N	495.598	2.007	0	40	JEAB	
O=C(Nc1nnc(SCCN2CCOCC2)s1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	22627818	OQLLJOFYFBUSQN-ZDUSSCGKSA-N	451.549	2.093	0	40	JEAB	
CSc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCOCC1	26117572	BEKBIZMKWJMIEL-UHFFFAOYSA-N	499.636	2.078	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(c4ccccn4)CC3)c2)CC1	32962531	IQMKRNKZNMZKDG-UHFFFAOYSA-N	478.018	2.024	0	40	JEAB	
O=C(Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccc(F)cc1F	71772463	PQPPJYDFGUKOOJ-UHFFFAOYSA-N	476.505	2.166	0	40	JEAB	
O=C1[C@@H]2[C@@H](N=NN2Cc2nc(-c3ccc4c(c3)OCO4)no2)C(=O)N1c1ccc(F)c(F)c1	101272393	TXRJTARENTWTHC-SJORKVTESA-N	454.349	2.237	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c3)C2=O)o1	108192939	ZQTDGUIVZOWMKF-PWDRSIHYSA-N	488.449	2.117	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cc2)C[C@H](C)O1	169693183	RNWYCEGZPKWXLA-JYJNAYRXSA-N	471.535	2.108	0	40	JEAB	
CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@@H](Cc2cccn3nccc23)C1	257199664	AAJCSJBTNPXMQM-IBGZPJMESA-N	450.539	2.326	0	40	JEAB	
O=C(N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2)C1(c2ccc(F)cc2)CC1	2332243295	YTZXBRRASNOQML-IBGZPJMESA-N	469.538	2.302	0	40	JEAB	
Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2cccc(Cl)c2)n(C)c1=O	641040	QFFCWAXWJLIZRK-UHFFFAOYSA-N	453.886	2.476	0	40	JEAB	
COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)cc1	932120	HPJLTJNKVBORND-UHFFFAOYSA-N	454.512	2.016	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)n1	2709561	NXHJOQGDWJYRKQ-UHFFFAOYSA-N	460.537	2.388	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2N)c1	3449748	AAVKPWBJLLZQAY-UHFFFAOYSA-N	486.623	2.371	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)CS(=O)(=O)c1nnnn1-c1cccc2ccccc12	3648579	ZTZQSQKWGHBJBY-UHFFFAOYSA-N	451.464	2.015	0	40	JEAB	
CCN(CC)CCOc1ccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN(CC)CC)cc1	4775302	FKFDMSADRPVKMZ-UHFFFAOYSA-N	484.645	2.087	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CCN(Cc2ccccc2)CC1	8736067	PBEQOPHYIVYFQX-UHFFFAOYSA-N	498.649	2.081	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)N3CCC(C(N)=O)CC3)cs2)cc1	8850742	SOIHPYIPLYYRDW-UHFFFAOYSA-N	475.596	2.099	0	40	JEAB	
Nc1c(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c(=O)[nH]c(=O)n1C1CC1	8893392	UKTJYUWIIHDHSL-UHFFFAOYSA-N	475.534	2.131	0	40	JEAB	
CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc2s1	9003956	BHJWWUXRFXEFCA-ZDUSSCGKSA-N	481.621	2.399	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3cccc(OC)c3)CC2)cc1	9410772	BXDKEQBOVSMZPZ-INIZCTEOSA-N	475.567	2.248	0	40	JEAB	
CSc1nc2nc(C)c(CC(=O)N3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)n2n1	9450060	ITQWEGUAWCEBAH-UHFFFAOYSA-N	488.639	2.237	0	40	JEAB	
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)N1CCCCC1	9511948	WJJDSMQZYYGFNO-AWEZNQCLSA-N	472.523	2.215	0	40	JEAB	
C[C@H](CSc1nc2ccccc2s1)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	9518773	VMTULHYZQJFYID-ZDUSSCGKSA-N	472.596	2.298	0	40	JEAB	
O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)c1ccc(OC(F)F)cc1	9662377	KUOIIGRVOLLFLF-UHFFFAOYSA-N	464.465	2.420	0	40	JEAB	
CC[C@@H](Sc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)C(=O)N1CCOCC1	10433800	ZNZDFIZQNSFZQF-HXUWFJFHSA-N	466.563	2.439	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CCOc2ccccc2C)CC1	11689671	KDTLTFZMWLJQRX-UHFFFAOYSA-N	489.550	2.445	0	40	JEAB	
C[C@H]1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C[C@@H](C)O1	12591357	YXFPXTUHHPZEPD-CALCHBBNSA-N	458.536	2.231	0	40	JEAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)C(=O)NC2CCCC2)c2cccnc2)o1	12641010	WUUONXSRGXKBLD-PZJWPPBQSA-N	454.527	2.411	0	40	JEAB	
COc1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc(Cl)c1OCC(N)=O	12775546	PAWBDCVIOIHCNC-UHFFFAOYSA-N	489.912	2.432	0	40	JEAB	
O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NN1C(=O)NC2(CCCCC2)C1=O	13163628	AMVWJTUBINYNPY-UHFFFAOYSA-N	451.508	2.411	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1OC	13948397	XQVIOXLHUWCJCM-UHFFFAOYSA-N	450.498	2.095	0	40	JEAB	
Cc1nn(Cc2nnc(-c3ccc(Br)s3)o2)c(C)c1S(=O)(=O)N1CCOCC1	14094257	MUAHTFMNCIASSW-UHFFFAOYSA-N	488.389	2.443	0	40	JEAB	
CCc1cccc(CC)c1Nc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1	16681007	RPIFUUIQJZXMFI-UHFFFAOYSA-N	460.585	2.361	0	40	JEAB	
CN1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)C1	20358205	OFCMHQLKUNBLPL-UHFFFAOYSA-N	456.593	2.386	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCc2nc(-c3ccsc3)no2)cc1C	21741208	RNLSMTYVGSKEEB-WBVHZDCISA-N	463.537	2.282	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O	22432133	DORLVNMCXMAORD-UHFFFAOYSA-N	481.596	2.193	0	40	JEAB	
CCCCn1c(CN2CCN(CC(=O)N3CCCCCC3)CC2)nc2cc(S(N)(=O)=O)ccc21	22780477	YIZISISRTWBLNM-UHFFFAOYSA-N	490.674	2.004	0	40	JEAB	
COc1ccc(-n2nnnc2/C=C/N(C)CCN(C)/C=C/c2nnnn2-c2ccc(OC)cc2)cc1	22942477	XYFYMBYIVIKDQH-WXUKJITCSA-N	488.556	2.160	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)CC1	23967608	QTHAAHKJRYVJEL-DEOSSOPVSA-N	497.577	2.176	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1	27973682	RSPMVIKQUQYFAD-UHFFFAOYSA-N	457.552	2.198	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(N2CCCC2=O)cc1	29380407	GQIWQOHFJDPADF-HNNXBMFYSA-N	459.524	2.280	0	40	JEAB	
CCOC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)sc(C(N)=O)c1C	32686472	OSOJHADKNNVABB-UHFFFAOYSA-N	498.496	2.006	0	40	JEAB	
Cc1ccccc1-c1nn2c(=O)cc(N3CCN(S(=O)(=O)c4c(C)noc4C)CC3)nc2s1	32996227	YEJJDYZLQHGWSO-UHFFFAOYSA-N	486.579	2.242	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3O[C@H](C)C(=O)OC)C2=O)o1	34718789	ZNWLRQZCOZULJR-PDICVPPASA-N	473.394	2.008	0	40	JEAB	
COc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2cc1OC	57594961	RZDLKPAZQIOKOY-QHCPKHFHSA-N	494.527	2.265	0	40	JEAB	
COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCC[C@@H](N4CCNC4=O)C3)cc2)c1C	58016595	MIHNGYSJULWGQV-HXUWFJFHSA-N	453.543	2.225	0	40	JEAB	
O=C(Nc1nnc(NS(=O)(=O)c2ccccc2)s1)c1ccc(=O)n(Cc2ccccc2)n1	62572246	APPRROZSXHCGDI-UHFFFAOYSA-N	468.520	2.196	0	40	JEAB	
Cc1nn(C[C@H](O)CN2CCN(c3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCc2ccccc21	68837315	PJKDOCJUXJZHFT-XMMPIXPASA-N	495.649	2.434	0	40	JEAB	
CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)CN2C(=O)[C@@H]3CN(C(N)=O)CCN3C2=O)cc1	78752300	DNELIUYSHINXJM-HKUYNNGSSA-N	460.575	2.167	0	40	JEAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223070818	WBTAJTQOPSANHQ-GOSISDBHSA-N	471.579	2.473	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223519071	QTLOYSRYNHDGNK-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
COc1cccc(N(CCCC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1	224581591	OGOYIEVXUVELLH-UHFFFAOYSA-N	475.611	2.390	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc2c(c1)OCO2	224728909	JVLIZGJDMJUJMM-UHFFFAOYSA-N	489.594	2.110	0	40	JEAB	
CO[C@H]1CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C[C@@]12CCCO2	257312108	UMOFQGZMWMXSTO-UNMCSNQZSA-N	451.589	2.070	0	40	JEAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@H](C)C(=O)NC(C)C)cc1	260747995	PFSMIJHTBGWPID-LJQANCHMSA-N	490.626	2.250	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2OC)C1	408662760	XVYNMLIDZXGWOR-CYBMUJFWSA-N	475.885	2.032	0	40	JEAB	
CC1(C)Cc2cccc(OCC(=O)N3C[C@H](CC(N)=O)[C@H](OC(=O)c4ccccc4)C3)c2O1	643586913	KPDSLXTVQQDMOF-AZUAARDMSA-N	452.507	2.338	0	40	JEAB	
COc1ccc(CCNC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1OC	919822	FOCXDXFBLMZIHJ-UHFFFAOYSA-N	467.555	2.076	0	40	JEAB	
O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(I)cc1	3219448	OIIGRKYZVSAOOV-UHFFFAOYSA-N	464.215	2.069	0	40	JEAB	
O=C(OC[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](O)[C@H](O)CO)c1ccccc1	5338954	BASWMJVGOMDQNV-UEQSERJNSA-N	494.496	2.009	0	40	JEAB	
Nn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)nnc1-c1ccco1	8719027	ZXIJQSIPEPFGPR-UHFFFAOYSA-N	482.975	2.421	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1	9317303	LGVPXABYCVNIGO-XMMPIXPASA-N	484.578	2.439	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	9409711	GLPANFSEDISKAS-YADHBBJMSA-N	466.538	2.319	0	40	JEAB	
CNC(=O)[C@H]1CN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c2ccccc2O1	9531055	OUKHQHOKBPFDRV-RLWLMLJZSA-N	472.501	2.147	0	40	JEAB	
O=C(NCCc1ccc(F)cc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1	9746638	MOXDCOHRAKKYSS-GOSISDBHSA-N	467.588	2.296	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2	12417112	YBFVALLUESYYKT-JTQLQIEISA-N	466.468	2.019	0	40	JEAB	
CCN(C(=O)COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1	12675428	LKLGQPBVFMISLI-UHFFFAOYSA-N	455.536	2.444	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	13133460	WFBKXWPFVWMBCB-UHFFFAOYSA-N	491.541	2.302	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1OC	13364491	AZDKDURQRFXEJG-UHFFFAOYSA-N	488.566	2.046	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2)C[C@@H](C)O1	14094738	UGWNZMUMOIFVRW-DBXWQHBBSA-N	493.651	2.349	0	40	JEAB	
O=C1C[C@@H](NS(=O)(=O)c2ccc(Br)cc2)CN1c1ccc2c(c1)OCCO2	15391578	VXPAQTSVNSZZKJ-CYBMUJFWSA-N	453.314	2.304	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	15905410	AQOFWDOOOSLKPH-IJUKNHKESA-N	480.473	2.366	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3N(C)S(C)(=O)=O)cc2)n1	20490456	DGOXQSVLDOCGFS-UHFFFAOYSA-N	475.552	2.234	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)c(C)c1	22246493	VRCYRESVBMNNEX-OAQYLSRUSA-N	457.596	2.225	0	40	JEAB	
COc1cc(NC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)ccc1NS(C)(=O)=O	29966730	FGBGXKUDWNYJLL-LRTDBIEQSA-N	466.560	2.142	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)C2)cc1	31497875	AJQIXMIHZPFKQD-WMZOPIPTSA-N	480.608	2.377	0	40	JEAB	
COc1ccc(F)cc1CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	32719001	ANQIMKWFUBIFAF-UHFFFAOYSA-N	497.614	2.125	0	40	JEAB	
COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2	32946516	UYYVSUKHSIABGN-GJZGRUSLSA-N	478.523	2.094	0	40	JEAB	
CS(=O)(=O)N1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1	36357285	ANGXILGIJJBUHY-NRFANRHFSA-N	471.535	2.091	0	40	JEAB	
CN1CCC(N(C)C[C@@H](NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)CC1	58157102	DJHHEHOSCBGVAS-OAQYLSRUSA-N	452.555	2.029	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(c2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N)n2)C1	67336071	NWMVYZNEMAOWOI-LBPRGKRZSA-N	454.936	2.333	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223475508	JWMSGHCPENXVJQ-FQEVSTJZSA-N	491.610	2.066	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223987445	SZIOUWQFNCVRSC-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1	224325492	NVDHSOOZRGVWOB-UHFFFAOYSA-N	465.579	2.491	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1Cl	225253749	HIEGYIOJNZVBEO-DZGCQCFKSA-N	454.932	2.459	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	230087051	SKIBYSXMQKQYJE-MSOLQXFVSA-N	450.944	2.372	0	40	JEAB	
CC(C)(C)CCN1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O3	253399313	IWPPPELGDJHEII-XHRGMSINSA-N	473.614	2.056	0	40	JEAB	
CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCCN3CCCC3=O)c2)C1	257342040	ZMVCDGRXVCBMMT-AREMUKBSSA-N	464.566	2.345	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	260574352	ULAKTSTYRDUXBE-GOSISDBHSA-N	489.594	2.086	0	40	JEAB	
CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2	514287350	WCXBHVRYBIXTCP-WGTHZCDXSA-N	482.625	2.051	0	40	JEAB	
O[C@]1(COc2ccc(F)c(F)c2)COCCN(Cc2cccc(OCCn3cncn3)c2)C1	585282476	KSHWSTRQBJJBBZ-QHCPKHFHSA-N	460.481	2.278	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O	926229	IFSFWFPHPHNVNQ-UHFFFAOYSA-N	490.520	2.317	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cc2ccccc2oc1=O	2662592	ORXQRGLRUODICQ-UHFFFAOYSA-N	490.921	2.136	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	3421437	XBYUDMNELQXFDJ-HSZRJFAPSA-N	453.520	2.047	0	40	JEAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Br)cc1	8881211	ZFDNWKJIKCFMMU-UHFFFAOYSA-N	480.384	2.102	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O	9128278	VDWPTSVUPOSMQH-UHFFFAOYSA-N	475.505	2.243	0	40	JEAB	
O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccncc1	9422858	QLXDFHOYERAOHD-UHFFFAOYSA-N	479.002	2.252	0	40	JEAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)NCc1ccccc1	9580280	YJSVCRBCXMYPFM-UHFFFAOYSA-N	460.600	2.282	0	40	JEAB	
CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(F)cc2)C(=O)C1=O	9599698	LNOWTWRQGWKQDB-OAQYLSRUSA-N	452.486	2.203	0	40	JEAB	
COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)cc1OC	9677959	JVQGGIPCZVMRKF-UHFFFAOYSA-N	452.515	2.106	0	40	JEAB	
O=S(=O)(c1cccc(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1)N1CCOCC1	9684605	BLBWHCNXNVOTST-UHFFFAOYSA-N	453.446	2.428	0	40	JEAB	
O=C(Cn1nnc(-c2ccsc2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9691111	SXTCEGQBOKBASS-UHFFFAOYSA-N	468.564	2.088	0	40	JEAB	
NC(=O)CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2ccccc2)CC1	9712588	FAHPVJVORHCOIS-QHCPKHFHSA-N	480.590	2.101	0	40	JEAB	
O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(C2CCCCC2)CC1	9860382	FNSUMAKNBWNIDW-VQTJNVASSA-N	462.641	2.457	0	40	JEAB	
Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2ccc(Br)cc2)n(C)c1=O	9886111	KVEHFNVGAJJJKL-UHFFFAOYSA-N	456.300	2.219	0	40	JEAB	
COc1ccc(CC(=O)Nc2ccnn2Cc2ccc(C)o2)cc1S(=O)(=O)N1CCOCC1	12691029	YHJXVDVBTNZUJJ-UHFFFAOYSA-N	474.539	2.044	0	40	JEAB	
CNC(=O)c1ccc(CNC(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1	12984135	LJIALXWJOPXJNH-UHFFFAOYSA-N	458.584	2.188	0	40	JEAB	
COCCCN(C(=O)c1ccc(Cn2cccn2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	14020087	XUCMIWPAIIIXAB-UHFFFAOYSA-N	488.548	2.095	0	40	JEAB	
C[C@@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	14255171	HGZZNIZPPOLLCK-CQSZACIVSA-N	475.552	2.272	0	40	JEAB	
CCCCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	14413013	TWRKPRSRJJVIBV-NRFANRHFSA-N	479.624	2.057	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1	15343714	KTYGYXBOLWMHCM-UHFFFAOYSA-N	479.986	2.332	0	40	JEAB	
CC(C)n1nc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c2ccccc2c1=O	16964595	PKUDWIXFOQFPEC-NRFANRHFSA-N	462.506	2.244	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc3nsnc23)cc1	19076891	VCBCQOFXOKJPPX-KRWDZBQOSA-N	490.563	2.425	0	40	JEAB	
CCCCn1c(N)c(N(C(=O)CSc2nnc(C3CC3)n2CC)C2CCCC2)c(=O)[nH]c1=O	19197547	PBNHQTWARAWFJE-UHFFFAOYSA-N	475.619	2.476	0	40	JEAB	
Cc1cccc(Cn2c(CN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1	20519503	XQDLXICTKUFXHA-UHFFFAOYSA-N	472.593	2.108	0	40	JEAB	
COc1ccc(CC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1	24394903	DVMVXQGFWKJAPN-UHFFFAOYSA-N	498.605	2.162	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)cc1OC	32111895	YYNAIGNFIKBLKT-UHFFFAOYSA-N	461.540	2.345	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)CNC(=O)c1ccc2ccccc2c1	35351354	NLEWVVREASLQFJ-UHFFFAOYSA-N	496.589	2.153	0	40	JEAB	
Cc1nc2c(C(=O)NCCCn3ccnc3)nc(-c3ccco3)cc2n1[C@H]1CCS(=O)(=O)C1	41105061	IVLOLTRIQBEVGI-INIZCTEOSA-N	468.539	2.376	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1ccc(F)cc1	65101345	ZIIXKNYNDIOMKV-UHFFFAOYSA-N	470.530	2.126	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3cnn4cccnc34)C2=O)cc(OC)c1OC	96993371	TVHXTACTWVEDBI-GZTJUZNOSA-N	483.506	2.221	0	40	JEAB	
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-n1cnnc1	223174011	ATQWDVAPBMASRA-FGZHOGPDSA-N	466.615	2.098	0	40	JEAB	
CCn1c(=O)sc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ccc21	225113942	QSRQZHHABYVNOO-UHFFFAOYSA-N	460.581	2.271	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	245230677	WKPBYCLTQWQXSJ-XXLSKFMISA-N	487.641	2.317	0	40	JEAB	
COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccc(OC)c3O[C@H](C)C(=O)O)C2=O)cc1	409252456	RXUAHXQTPDEXSW-GPLLRDDGSA-N	469.450	2.087	0	40	JEAB	
COCC(=O)N1CCCN(C)CCN(C(=O)c2cc(C)nc(N3CCCC3)n2)Cc2ccccc21	643554461	JNAUDYHTFRUZMR-UHFFFAOYSA-N	480.613	2.343	0	40	JEAB	
CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NC[C@H](O)CO)ccc21	643576334	XFFDMRDPDMCKDH-QHCPKHFHSA-N	461.603	2.068	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)N3CCCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	930513	AEKXSEZIQYNMPQ-UHFFFAOYSA-N	455.584	2.285	0	40	JEAB	
COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCC(C(N)=O)CC2)c(OC)c1	1352601	OIBDFAVSRMACMT-JOCHJYFZSA-N	450.543	2.220	0	40	JEAB	
O=C(CCSc1ccccc1)NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3	3302137	KBMJLUVFOPUKLW-UHFFFAOYSA-N	451.504	2.325	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nccc4C)cc3)CC2)c1	8752771	RPBDHWSPCGEIDY-UHFFFAOYSA-N	470.551	2.345	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1	8900999	VNWWSROMTQLCKJ-UHFFFAOYSA-N	458.496	2.283	0	40	JEAB	
Cc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)c1	9303240	QDXWMAODJSQTGG-JOCHJYFZSA-N	472.423	2.227	0	40	JEAB	
COc1ccc(N2C(SCc3nc4ccccc4c(=O)[nH]3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9411076	HGOQCDORUKXQNC-MSOLQXFVSA-N	456.549	2.207	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1	9467376	MADGKYRCMNYCIV-UHFFFAOYSA-N	468.560	2.131	0	40	JEAB	
Nc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1	9518203	RCMGMLFCQHBHOC-UHFFFAOYSA-N	463.441	2.430	0	40	JEAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1	9608535	QHDNAGIPVXYBHK-QGZVFWFLSA-N	456.568	2.053	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	9743457	JFRNVDIOMLEZRN-IBGZPJMESA-N	459.568	2.061	0	40	JEAB	
O=C(CCc1nc(-c2cccs2)no1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9780275	CVTBRNVGIYXTPW-UHFFFAOYSA-N	490.563	2.035	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)NC[C@H]3CCCO3)c1)C2=O	10060530	KICOAHMQNNSOGV-UXHICEINSA-N	477.517	2.305	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccccc1OC	10157528	QYNHDSBPQVQVPB-FCHUYYIVSA-N	466.538	2.232	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)N2CCc3ccccc3C2)CC1)Nc1ccc(OC(F)(F)F)cc1	12810473	GVJGZFCUSXDJFE-UHFFFAOYSA-N	498.527	2.444	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3CCCCCC3)CC2)cc1	12877703	HTNPPMMTGJTMNE-KRWDZBQOSA-N	452.573	2.430	0	40	JEAB	
COCCN(C(=O)c1ccc(OCC(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12907703	DPGZNJWIOZTJRX-UHFFFAOYSA-N	466.538	2.495	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1S(N)(=O)=O	13139545	BKOXYEFHVVZDEK-GASCZTMLSA-N	481.596	2.262	0	40	JEAB	
Cc1ccccc1N(CC(=O)NC[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1	13503241	QVNZJAYYZBXAFV-GOSISDBHSA-N	479.986	2.255	0	40	JEAB	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c1	13815085	YJOVIDPWQILJHJ-XVIHEJCXSA-N	480.952	2.456	0	40	JEAB	
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1cc2c(cc1Br)OCCO2	14122233	BLOBVUHZXZZWFT-UHFFFAOYSA-N	472.295	2.231	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COCCOc3ccc(Cl)cc3)CC2)cc1	15266005	IHHNZOCIAMESQP-FQEVSTJZSA-N	469.003	2.411	0	40	JEAB	
Cn1c(Cl)cnc1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	16251032	FVUFUFNENMNFMP-UHFFFAOYSA-N	482.990	2.442	0	40	JEAB	
C[C@@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1NCCO)c1cc2ccccc2o1	19356175	BPIRNFPQQZNWMU-OAHLLOKOSA-N	489.550	2.122	0	40	JEAB	
Cc1ccc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c(Br)c3C)no2)cc1	21455174	XGGAWXSHRPAAJU-UHFFFAOYSA-N	461.320	2.162	0	40	JEAB	
CCN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21941955	YRVCBJHQDLMZHC-UHFFFAOYSA-N	480.565	2.280	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O[C@@H](C)C(=O)N2CCCCCC2)CC1	24972299	KGFHBZAHSMOZNO-KRWDZBQOSA-N	480.583	2.208	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O	30870637	PLMIJJRAZMIDTE-AWEZNQCLSA-N	487.575	2.314	0	40	JEAB	
O=C(NCC(=O)N1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(Oc2ccccc2)cc1	35362767	QTEUQINUMSYMNY-UHFFFAOYSA-N	464.566	2.365	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	67287749	UAGNBNKWZZKYKM-HSZRJFAPSA-N	472.586	2.435	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5O)[C@H]34)[C@@H]2C1=O	101174910	SDZRUNTYTGHAFW-BRHQORTQSA-N	472.544	2.088	0	40	JEAB	
COC(=O)[C@@H]1C[C@]23C4=C(CC[C@H]41)CC[C@H]1CN4C[C@@H](C)[C@H](C[C@@H](OC(C)=O)[C@]12COC(C)=O)[C@]43O	102959694	PCARXYHNISKVGD-QSFDNIAYSA-N	487.593	2.437	0	40	JEAB	
Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)c1	139008146	WNQXVFMXMYDKJF-OAHLLOKOSA-N	474.311	2.433	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	217603393	SIKJFPYAWOXDLM-RZVQEUNXSA-N	472.544	2.090	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)O)C(=O)[C@H]43)[C@H]12	238882024	BUFQNSODZOQQLO-LOPXSZKBSA-N	472.544	2.003	0	40	JEAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCCc1cccs1	252492099	MCPUPKVPRQQUSR-UHFFFAOYSA-N	476.602	2.474	0	40	JEAB	
COc1cc(-c2nc3sc(=Cc4cccc(OC(C)=O)c4)c(=O)n3n2)cc(OC)c1OC	254559265	TYCAVKHVFFRLOW-UHFFFAOYSA-N	453.476	2.317	0	40	JEAB	
CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc3c(c1)OCCO3)C2	257326256	WWMQWCGLLGQPJK-LPPUWEFUSA-N	464.566	2.280	0	40	JEAB	
COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c1	408614293	ANUUDMNMWANYPE-HTAPYJJXSA-N	467.522	2.361	0	40	JEAB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(Br)c(Cl)c1	408655039	HFWPOUKZHOJRFN-QEWLZKHVSA-N	467.703	2.391	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@H](O)Cn3cccc(C(=O)O)c3=O)C[C@H](c3ccccc3)C[C@@](C)(O2)[C@H]1O	409412931	SPDXLMAGXRWBGU-KZSUAVKNSA-N	470.566	2.084	0	40	JEAB	
COc1cccc(CN2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC2)c1	643913222	LQNWSNDTDRFMLB-TWJOJJKGSA-N	480.646	2.309	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1	2636649	OKQLGWMBPJVZGS-UHFFFAOYSA-N	470.532	2.416	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1C	3626793	ZRXJYFYVSTVGGD-NRFANRHFSA-N	476.386	2.421	0	40	JEAB	
CCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1	8654115	VDTUHRWQYXBGLV-UHFFFAOYSA-N	467.595	2.163	0	40	JEAB	
Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4ccc(F)cc4)CC3)nnc12	9118922	LLCAEASAIJTVCW-UHFFFAOYSA-N	454.531	2.453	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O	9155193	QVMOZOVNDKPIEB-KBMIEXCESA-N	464.522	2.483	0	40	JEAB	
Cc1ccc(CNC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1	9284366	UTHRWWZBXOUXIL-UHFFFAOYSA-N	488.591	2.474	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Nc1cccc(F)c1	9304175	BPPGHZCLSUHANV-UHFFFAOYSA-N	491.570	2.376	0	40	JEAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(Cl)cn1	9444376	NGEQYAVABWZQRH-CYBMUJFWSA-N	483.930	2.135	0	40	JEAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CCOc2ccc(Br)cc2)C1=O	9451737	MRZCGZYZSCEXOK-IBGZPJMESA-N	457.288	2.271	0	40	JEAB	
CCN(CC)CCSc1nc(-c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C	9517581	OBSHKTFATZXISD-UHFFFAOYSA-N	459.572	2.145	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCc3ccccc3)nc(-c3ccccc3F)nc2n(C)c1=O	9517589	DCMAIABCJKQPMJ-UHFFFAOYSA-N	465.510	2.242	0	40	JEAB	
Cc1ccc(N2C[C@@H](C(=O)N3CCN(c4ncnc5c4nnn5Cc4ccccc4)CC3)CC2=O)cc1	9851834	XLUAEYKCGHYAFT-NRFANRHFSA-N	496.575	2.280	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccc(OC)c(OC)c2)n2nnnc2N1	10232365	FOIWWZBVCUZJNU-HXUWFJFHSA-N	481.465	2.032	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(N2CCN(C)CC2)c2c1CCC2	10255148	VBGHZTXKDWKUKA-UHFFFAOYSA-N	463.991	2.008	0	40	JEAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1	12324107	DVLBDVWQPNSZKD-ZDUSSCGKSA-N	451.551	2.014	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1	12716229	GOUXGIZECOHFEV-OXQOHEQNSA-N	470.530	2.498	0	40	JEAB	
Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	12884713	DQMBDTVVPLOFOQ-PTNLABRWSA-N	461.518	2.131	0	40	JEAB	biogenic
O=C(N[C@@H](CN1CCOCC1)c1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	12893815	PFXBFDVKAUYKIN-QFIPXVFZSA-N	482.606	2.037	0	40	JEAB	
COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CCCCCC1	12906641	PYYUYYILTULNET-UHFFFAOYSA-N	452.573	2.478	0	40	JEAB	
COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)C2=NNC(=O)CC2)cc1OC	13112525	RCRVIAUPOPYUOL-MRXNPFEDSA-N	470.507	2.252	0	40	JEAB	
O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)NCc1ccc2c(c1)OCO2	13572640	ROJIIXRBNJCKJY-JKSUJKDBSA-N	457.577	2.331	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1ccccc1	14227703	WGLMZOIYVZHXFF-JLTOFOAXSA-N	477.473	2.086	0	40	JEAB	
Cc1cccc(C(=O)N[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1	14242017	YWLYUZLNTFEWQC-INIZCTEOSA-N	494.411	2.409	0	40	JEAB	
O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1	15592815	IKMOGPKTNQLUBP-UHFFFAOYSA-N	468.373	2.312	0	40	JEAB	
O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	15925655	UXLYMOMFLLAFHO-UHFFFAOYSA-N	460.943	2.042	0	40	JEAB	
O=C(COc1ccc2c(c1)CCC2)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	17231197	OGFQVKLOGKRBSS-UHFFFAOYSA-N	461.536	2.197	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)n[nH]2)cc1S(=O)(=O)N(C)C	21806293	OSHKPISLAYJFQL-UHFFFAOYSA-N	487.557	2.437	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc4c(cc3C(C)=O)OCO4)C2=O)cc1OC	23472923	JIRQKZOBDVTFKA-HSZRJFAPSA-N	469.450	2.041	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](CN3CCOCC3)c3ccccc3)C2)cc1	23873075	PWHIPNORGBCEJD-QPPBQGQZSA-N	487.622	2.286	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	24809018	MUHYZUXVQUWPLW-UHFFFAOYSA-N	498.527	2.392	0	40	JEAB	
COc1ccc(-c2nnn(C3CCN([C@@H]4CC(=O)N(c5ccc(F)cc5)C4=O)CC3)n2)cc1OC	25174543	BDIGNPWMOJHVEF-LJQANCHMSA-N	480.500	2.465	0	40	JEAB	
CN(CCCC(=O)NC[C@H]1CN(Cc2ccccc2)CCO1)S(=O)(=O)c1cccs1	25385079	HTLIFAHZLKCGEP-IBGZPJMESA-N	451.614	2.166	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1	26935443	WAJGVXCBKWDFTO-UHFFFAOYSA-N	485.606	2.307	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1	29933759	JGVPOGCPPGXDEI-UHFFFAOYSA-N	451.976	2.255	0	40	JEAB	
CCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)nnc12	35528478	ATVVEFDRHJCWDG-UHFFFAOYSA-N	466.567	2.416	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1N1CCCC1=O	38753684	MXNZCDZJFRPVKW-UHFFFAOYSA-N	453.542	2.019	0	40	JEAB	
CN1CC[C@H](CNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)c2ccccc21	40157074	CTGWVOPDGIJXDA-GOSISDBHSA-N	472.611	2.127	0	40	JEAB	
O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	44899659	XLYYEKFLEXWSJM-UHFFFAOYSA-N	469.405	2.394	0	40	JEAB	
CCOC(=O)C1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	57594753	HTHQRPGDQDZTFT-DENIHFKCSA-N	496.568	2.067	0	40	JEAB	
COCCCn1c(S)nc2cc(C(=O)N3CCNC(=O)[C@H]3c3ccccc3)ccc2c1=O	58152963	GCZZLKIQAPWZDH-LJQANCHMSA-N	452.536	2.035	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)cc1OC	67300837	PIGXDBAZHJULQP-UHFFFAOYSA-N	469.513	2.269	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCCO5)[C@@H]3C2=O)cc1Cl	101168923	UMSJRBQQKVNGTC-OALUTQOASA-N	471.857	2.052	0	40	JEAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]23)cc1	105685344	PBKBQPGPUJJZBR-FDIRHSKSSA-N	485.587	2.060	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1	108235109	OPCSZSCYGOCTPL-PETUGJSASA-N	462.502	2.065	0	40	JEAB	
C[C@H](Oc1ccccc1Cl)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224468889	VIXGFKAXHAQYDN-INIZCTEOSA-N	468.959	2.323	0	40	JEAB	
Fc1ccc(CCCNC(=S)Nc2nc(N3CCOCC3)cc(N3CCOCC3)n2)cc1	225968007	HQORWMFWPSZEAL-UHFFFAOYSA-N	460.579	2.208	0	40	JEAB	
O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1	257297348	RGWLGWMEXSVOPB-QFIPXVFZSA-N	464.566	2.377	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OC)cc3)C2)cc1	408664383	ZMGNTZWTKFBGKG-KRWDZBQOSA-N	468.462	2.185	0	40	JEAB	
Cc1ccc(OC[C@]2(O)COCCN(Cc3ccc(OCCCN4C(=O)CN(C)C4=O)cc3)C2)cc1	585280831	TWARDRDXWXARNG-HHHXNRCGSA-N	497.592	2.300	0	40	JEAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)CN3CCOCC3)CCO2)ccc1Cl	585287427	WNQMILXOTCYHGR-RUZDIDTESA-N	494.032	2.360	0	40	JEAB	
COc1cc([C@H]2c3cc4c(cc3O[C@]3(OC)COC(=O)[C@H]23)OCO4)cc(OC)c1OC(C)=O	1640588	NCPWTKPCODRISL-SXWKCWPCSA-N	458.419	2.398	0	40	JEAB	
CCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(S(=O)(=O)CC)ccc2O1	8672131	BJDRMSZRVFHNJJ-IBGZPJMESA-N	469.537	2.008	0	40	JEAB	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(N2CCCC2)cc1	8779732	ZPUKULRIPJUUCI-UHFFFAOYSA-N	472.567	2.188	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCN1C(=O)c2ccccc2C1=O	8824345	VHSYTAWIBUJEOL-INIZCTEOSA-N	466.512	2.023	0	40	JEAB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1c(OCC(=O)N2CCOCC2)ccc2ccccc12	8856266	HNVDCLOIRATXPD-QFIPXVFZSA-N	453.495	2.268	0	40	JEAB	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)O	9144691	JPPMVSNCFXDOJX-NEWAYWPCSA-N	471.506	2.405	0	40	JEAB	
CCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O	9430372	WKHJDASBBBYGAD-BCHFMIIMSA-N	471.517	2.138	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	9463764	OCXCEXWZKPDGCH-OAQYLSRUSA-N	495.548	2.057	0	40	JEAB	
CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21	9464768	NTLOSEXVMADWMR-IBGZPJMESA-N	460.581	2.396	0	40	JEAB	
O=C(NCCc1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1)c1ccccc1F	9614940	ATHDMIVCEAEACR-UHFFFAOYSA-N	469.542	2.330	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)c2cc3c(s2)CCC3)cc1S(=O)(=O)N1CCOCC1	9666637	OVQYPDGLGBGKLT-UHFFFAOYSA-N	480.564	2.062	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N(CCc2ccccc2)Cc2cccs2)n(C)c1=O	9951693	OHGKBNMNNPFGRG-UHFFFAOYSA-N	471.970	2.420	0	40	JEAB	
COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)[C@@H](C)Oc1ccccc1)CC2	11791233	OAODYVFFKIBVKG-GOSISDBHSA-N	477.517	2.461	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)C[C@@H](C)O1	11915100	HLWNUKBRTUBTMW-HZPDHXFCSA-N	486.525	2.422	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1	12520908	JGRJNGIJZBCVSH-UHFFFAOYSA-N	480.502	2.374	0	40	JEAB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccc(C(N)=O)cc1	12847365	ZSMZMYMZPHDTDQ-OAHLLOKOSA-N	459.524	2.144	0	40	JEAB	
CCCCN(C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1c(N)n(CCC)c(=O)[nH]c1=O	12848212	VGJHXIPKSVNNHA-UHFFFAOYSA-N	488.633	2.320	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3c4ccccc4C=CN3C(C)=O)CC2)cc1	12894573	UPBIJHQZILZIKW-QHCPKHFHSA-N	469.563	2.492	0	40	JEAB	
NS(=O)(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1Cl	13098927	PRTHMFCSLGCTIH-UHFFFAOYSA-N	457.961	2.414	0	40	JEAB	
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)CCC(=O)O	13718815	VWQWXZAWFPZJDA-WRCNZEDTSA-N	462.539	2.197	0	40	JEAB	
CC(=O)NCc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1	14242460	FTNNCIVQUFSHFH-UHFFFAOYSA-N	459.446	2.481	0	40	JEAB	
Cc1c(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)cnn1C	22743020	FIMCOJPKQDBTJM-PMPPXWJCSA-N	485.569	2.367	0	40	JEAB	
O=C1N[C@H](C(=O)NC2CCN(C(=O)c3ccccc3)CC2)CS[C@H]1Cc1ccccc1F	36396589	JVRXVHJRJSOXOL-SFTDATJTSA-N	455.555	2.389	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)CC1	36408802	MVEQPRAIYJPLCY-UHFFFAOYSA-N	497.621	2.189	0	40	JEAB	
CC(=O)N1c2ccc(S(=O)(=O)NC[C@H](c3cccs3)N3CCN(C)CC3)cc2C[C@H]1C	40034472	AXZMGTOWKZGAHK-IIBYNOLFSA-N	462.641	2.313	0	40	JEAB	
CNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4c(C)cc(C)cc4C)c(=O)c3s2)CC1	48989375	URAYUIHMSQUJRJ-UHFFFAOYSA-N	468.583	2.379	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCC3)cc2)C[C@@H](C)O1	62613664	CIDXFEZVBRRXRR-ROKPMTFOSA-N	499.633	2.448	0	40	JEAB	
CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)c1cn(C)c2ccccc12	77171702	AJAAJVWLLUTNKE-QHCPKHFHSA-N	497.621	2.248	0	40	JEAB	
CC(=O)Nc1cccc(N2C(=O)C[C@H](N3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)c1	96299806	GUZVKFJBTYIVJW-NRFANRHFSA-N	452.486	2.310	0	40	JEAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1C[C@@H]1CCCO1	103515805	SXLZIZRXZLWQEQ-VRWJJGQISA-N	481.936	2.188	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222561542	JSPKEJZIOADLKC-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223045091	MKVQGDPMBAVKNS-HXUWFJFHSA-N	489.594	2.433	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O	225646356	DZKVFAZSSBJSNE-UHFFFAOYSA-N	499.586	2.019	0	40	JEAB	
O=C(CN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O)N1CCOCC1	409133447	LUKHQJHXWWWVHG-NSIKDUERSA-N	455.286	2.073	0	40	JEAB	
NC(=O)[C@H]1c2ccccc2CCN1C(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl	593948910	TUFOLOZTOKHDHA-QGZVFWFLSA-N	456.351	2.273	0	40	JEAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1	2636758	RQPJBTONBURBMQ-YVEFUNNKSA-N	451.888	2.161	0	40	JEAB	
CCOC(=O)C1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)S[C@@H]2CCC[C@H]12	2695030	GJVOABMELGVCKW-MAUKXSAKSA-N	496.607	2.136	0	40	JEAB	
O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCN(C(=O)c2cccs2)CC1	8750924	BKDGSQZITUDWRX-UHFFFAOYSA-N	481.571	2.399	0	40	JEAB	
CC[C@H](C)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)cc1	8834578	LCTHQELEZMTRTA-MUVGBCSZSA-N	479.526	2.235	0	40	JEAB	
O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1)NCc1ccco1	8995150	LILMUYJDVLNPQQ-UHFFFAOYSA-N	464.478	2.467	0	40	JEAB	
CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NC3CC(C)(C)NC(C)(C)C3)[C@H]4C2=O)cc1	9134418	CZQSEWAPEQJEMY-VSCPTIONSA-N	466.582	2.357	0	40	JEAB	
O=C(c1ccc(-n2ccnc2)nc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12520641	RQBOOJUXEJVTSW-UHFFFAOYSA-N	476.356	2.177	0	40	JEAB	
COc1ccccc1-n1nnnc1SCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1	13102345	ZHNQZOQJEJVJTQ-INIZCTEOSA-N	465.601	2.111	0	40	JEAB	
CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCN(c2ccccc2F)CC1	13956142	FHXFMDLRNKLWSU-UHFFFAOYSA-N	472.546	2.401	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	14398959	CJJIGIZAKNBRDZ-UHFFFAOYSA-N	451.520	2.387	0	40	JEAB	
C[C@H]1Cc2cc(C(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@@H]3CCCO3)ccc2N1S(C)(=O)=O	20012305	OTJSXQAZENERAT-LPHOPBHVSA-N	496.589	2.455	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)n1	21624472	YLMMXXIOMBJYMG-GFCCVEGCSA-N	461.573	2.412	0	40	JEAB	
COc1cc(Br)c(S(=O)(=O)NCc2ccc(N3CCOCC3)nc2)cc1OC	22287302	HYYMDVJUUSAHHM-UHFFFAOYSA-N	472.361	2.176	0	40	JEAB	
O=C(NCCc1cn2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	26288562	BNSMSHJTSXNBIN-UHFFFAOYSA-N	497.499	2.492	0	40	JEAB	
COc1cc2ncn(CCCC(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)c(=O)c2cc1OC	32845849	ZHHGYAQORKZIOZ-HNNXBMFYSA-N	473.551	2.475	0	40	JEAB	
COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cc(F)cc(F)c4)c3=O)n2)cc1OC	44169419	YMXZIIAJDPYNRM-UHFFFAOYSA-N	481.419	2.430	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)N[C@@H]1CCc2ccccc21	65101382	HKIVRRJPHLYPEZ-LJQANCHMSA-N	492.605	2.152	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)cc1OC	67235213	YHUARSNAAWKYFE-UHFFFAOYSA-N	476.533	2.082	0	40	JEAB	
CC(=O)N1c2ccc(S(=O)(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)cc2C[C@@H]1C	105534646	ZWWNGLIHXIYZTG-QMHKHESXSA-N	461.559	2.475	0	40	JEAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	105685407	XGXXEIWXQFJSIG-KRJAFMGSSA-N	499.614	2.450	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223222750	CQHVXYAQFQVKPS-IBGZPJMESA-N	471.501	2.423	0	40	JEAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)cc1	245229410	XGXXEIWXQFJSIG-KTQPIVTQSA-N	499.614	2.450	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccccc1	2049550	RYISJIZOLZLLOD-DUBROFONSA-N	478.526	2.262	0	40	JEAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O	2616900	VLOCKSXWVUZUBN-IQGLISFBSA-N	498.605	2.173	0	40	JEAB	
COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	9059493	XACIRPTZHLKPIE-XIBGDNMGSA-N	494.500	2.362	0	40	JEAB	
CCOc1ccc(N2C[C@@H](C(=O)NCc3nnnn3-c3ccc(OCC)cc3)CC2=O)cc1	9570541	AAEWDNXQIGWQPT-INIZCTEOSA-N	450.499	2.129	0	40	JEAB	
Cc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1	9631857	DZKYSVZKAJWQNX-NRFANRHFSA-N	459.568	2.409	0	40	JEAB	
CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21	12496075	QIDVKKCVGKUXFR-UWHHFBIGSA-N	452.507	2.211	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1C(=O)NC2(CCCCCCC2)C1=O	12771058	YRFCQUMKVXOQQC-UHFFFAOYSA-N	476.599	2.251	0	40	JEAB	
COC(=O)c1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)ccc1OC	12790240	CWJOORVEIOCBSG-KRWDZBQOSA-N	450.488	2.090	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2	12910136	NAJCOCDUVSQNOG-FOIQADDNSA-N	462.524	2.331	0	40	JEAB	
O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)NCC(=O)Nc1ccc(F)c(F)c1	13007742	COTNCIJMMAWHNQ-UHFFFAOYSA-N	473.476	2.386	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)c2ccccc2OC)CC1	13009566	XSCLDMQVVUKTBZ-UHFFFAOYSA-N	475.519	2.309	0	40	JEAB	
COc1ccc(OC)c(NS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)c1	13727119	VEBWKMOIRXMMAH-UHFFFAOYSA-N	484.552	2.216	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2C2CCCCC2)C1=O	14160166	IBEMSJMIASIGAR-NRFANRHFSA-N	457.560	2.245	0	40	JEAB	
CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21	14237658	MKOXPFINDOHXBO-IBGZPJMESA-N	454.552	2.259	0	40	JEAB	
Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2	15019714	BIIBGASFUUELOU-UHFFFAOYSA-N	489.579	2.283	0	40	JEAB	
NC(=O)CC[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16012948	OLWPECOOXQOAQE-VGHKVXAASA-N	487.343	2.180	0	40	JEAB	
CN1CCN(C(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)CC1	20568053	QGNVICBXRSJNJQ-UHFFFAOYSA-N	450.358	2.399	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4cc(OC)c(OC)c(OC)c4)sc3nc2=O)cc1	26779393	SEGCCFKJXRCWPV-KGENOOAVSA-N	495.557	2.464	0	40	JEAB	
O=C(O)CN1C(=O)[C@H]2Sc3nc(O)sc3[C@H](c3ccc(Br)cc3)[C@H]2C1=O	32594544	UMWQRKLCBCEDFF-FOGDFJRCSA-N	455.311	2.287	0	40	JEAB	
Cc1ccccc1NC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12	36007858	YZSUYGXAYDUKNI-IBAYGMMGSA-N	485.569	2.367	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(N4CCNC4=O)c3)cc2)C[C@@H](C)O1	40114583	GWHJVZXJZLADIV-HZPDHXFCSA-N	458.540	2.266	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC3(C(=O)OC)CCCCCC3)CC2)o1	62575410	VYOAEYTWWWFSQC-UHFFFAOYSA-N	484.571	2.239	0	40	JEAB	
C[C@@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)C1	96306540	QOYGMKGFRZZQSU-CQSZACIVSA-N	460.376	2.476	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223098654	QUMHLGFXTKJSDL-LJQANCHMSA-N	457.552	2.083	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260728299	AHAFLHMPFYBENK-REWPJTCUSA-N	485.606	2.201	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	408661030	NZIHIPUFJKYAKR-ZESOOZHZSA-N	456.495	2.011	0	40	JEAB	
CC[C@H](C)[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21	514288172	SKFGYWJEITZBTI-LDWQJRKDSA-N	487.560	2.097	0	40	JEAB	biogenic,in-vitro
O=C1CN(CCCOc2ccc(CN3CCC[C@](O)(COc4ccccc4)C3)cc2)C(=O)N1	585274329	VWNMMZQCQMUBGL-RUZDIDTESA-N	453.539	2.413	0	40	JEAB	
Cc1ccc2ncc(C(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@@H](C)O5)CC3)c(=O)n2c1	589505709	DUNAHYRTBLJDAC-OAHLLOKOSA-N	460.490	2.457	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccccc1F	1899656	XWHLZLNFXFXPLA-LJQANCHMSA-N	482.777	2.458	0	40	JEAB	
O=C(OC[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@H](O)CO)c1ccccc1	5338952	BASWMJVGOMDQNV-QPXUXIHVSA-N	494.496	2.009	0	40	JEAB	
CCn1cc(C(=O)N[C@H](C(=O)NCCc2ccco2)C(C)C)c(=O)c2cc3c(cc21)OCO3	8764321	PGORXSMSYVSFCC-NRFANRHFSA-N	453.495	2.456	0	40	JEAB	biogenic
COCCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3C[C@H]1C)c(=O)n2Cc1ccccc1	9129720	LCWPBFWZSAFGFQ-GOSISDBHSA-N	473.533	2.032	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)[C@@H]1COc2ccccc2O1	9403244	JNHNKOCYGBXLQL-QFIPXVFZSA-N	473.551	2.086	0	40	JEAB	
CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9448488	UYAZHUNULHSOQZ-RDPSFJRHSA-N	469.563	2.372	0	40	JEAB	
COc1ccc(CCn2c(C)c(C)n3c4c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1OC	9713082	BCEACIIKUYHYQL-OAHLLOKOSA-N	467.526	2.176	0	40	JEAB	
O=C(CSc1nnnn1Cc1cccs1)Nc1cc2[nH]c(=O)[nH]c2cc1Br	9739088	DODZGKDORNYQRD-UHFFFAOYSA-N	466.346	2.446	0	40	JEAB	
Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(=O)n(-c2ccccc2)n1C	9883718	KAVDQLPCXZAFEB-INIZCTEOSA-N	487.516	2.325	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)NCC1(c3ccccc3)CC1)c(=O)n2Cc1ccccc1	11750816	IFACZGJALBLQDX-UHFFFAOYSA-N	457.534	2.276	0	40	JEAB	
COC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCN(C(C)=O)C2	12378154	KSJZOGUOMLTFKT-UHFFFAOYSA-N	455.492	2.345	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	12467339	GSGIITPMSKTHSV-HXUWFJFHSA-N	497.577	2.292	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(-n4cnnn4)cc3)c12	12685685	RGXZINLRYUXIAX-KRWDZBQOSA-N	478.538	2.205	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)N2CCOCC2)cc1	12795840	KKMLNGDGQKSZHT-DHIUTWEWSA-N	491.585	2.177	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(C)C)cc1	12860563	QRPUKVFGFQILQP-OAQYLSRUSA-N	464.563	2.153	0	40	JEAB	
COc1cccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2=O)c1	12939282	UCVDAPZBILEHIZ-MRXNPFEDSA-N	477.970	2.235	0	40	JEAB	
COc1cc2c(cc1OC)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)N(S(C)(=O)=O)CC2	13086032	SPRWFLVKVIYOCY-OAQYLSRUSA-N	458.492	2.181	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)C[C@@H](C)O1	13591698	VHNLTMAJPVRSNT-CALCHBBNSA-N	468.535	2.283	0	40	JEAB	
COc1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(Cc3cccc(OC)c3OC)C2=O)cc1OC	13779315	CKKTWCJRWLIPSW-NRFANRHFSA-N	497.426	2.461	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)cnc3cc(S(=O)(=O)N4CCCCC4)ccc32)c(OC)c1	15829659	XALRMWFXTYYPEI-UHFFFAOYSA-N	486.550	2.227	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)c3ccc(F)cc3)CC2)cc1OC	19604277	BOILSFKNAHIYPB-UHFFFAOYSA-N	464.515	2.339	0	40	JEAB	
O=C1[C@@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2	23126618	OESYNIITWCCRRI-WOJBJXKFSA-N	458.434	2.447	0	40	JEAB	
C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	23259331	WZLSCXCNBXQEDK-PRGMJXOMSA-N	496.608	2.154	0	40	JEAB	
Cc1cccc(N2N=C(C(=O)N3CCN(S(=O)(=O)c4ccc(C)s4)CC3)CCC2=O)c1	30919831	LYMDSRBONZBODD-UHFFFAOYSA-N	460.581	2.381	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCC(C(N)=O)CC3)cc2)cc1	40114592	OJCNVMGQBARSER-UHFFFAOYSA-N	472.611	2.137	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCNc3ncccc3C(F)(F)F)C2=O)cc1	40152053	GSVCATICPZLALT-FQEVSTJZSA-N	465.432	2.104	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CS(=O)(=O)N4CCCC4)cc3)CC2)cc1	44947814	MFSMFXSLAXJDKH-UHFFFAOYSA-N	491.635	2.067	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1	57414594	VWLHDVLHSADLQS-QHCPKHFHSA-N	450.539	2.294	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NC[C@@H]3CCN(C(C)C)C3)c12	58087305	DWIIQIIIUCOEFY-WMZOPIPTSA-N	459.616	2.437	0	40	JEAB	
O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	96300421	UHHPZYDYILXKSC-HZPDHXFCSA-N	491.957	2.435	0	40	JEAB	
CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c(C)nn(CC)c3C)c(=O)n12	105543270	RWVCRHKASXVSNZ-VHROZSJRSA-N	466.563	2.082	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223441015	NMCMJDWGLKQMGV-QFIPXVFZSA-N	489.594	2.217	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223663728	MXAYKRIQKAQWIC-KRWDZBQOSA-N	475.567	2.043	0	40	JEAB	
CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCCN3CCCC3=O)c2)C1	257342041	ZMVCDGRXVCBMMT-SANMLTNESA-N	464.566	2.345	0	40	JEAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccccn1)c1ccccc1)S(C)(=O)=O	260714501	CPQRORZKGNAVJI-DEOSSOPVSA-N	498.580	2.498	0	40	JEAB	
Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)CCc2nc3ccc(Cl)cc3[nH]2)[C@@H]1O	2037880183	NPIYHOHCGMDGHP-RFUYNDQBSA-N	454.922	2.142	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)c1	8645323	QUNGRWHPADSECB-XMMPIXPASA-N	480.546	2.496	0	40	JEAB	
CNC(=O)[C@H]1CN(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1	8709543	VUXDIBKNMHQNLL-JOCHJYFZSA-N	483.546	2.319	0	40	JEAB	
CCOc1ccc(N2CCn3c2nn(CC(=O)N2CCC(Cc4ccccc4)CC2)c(=O)c3=O)cc1	8849370	WLDFHDXXOPPJEX-UHFFFAOYSA-N	489.576	2.437	0	40	JEAB	
CC(C)CN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O	9129361	FIEFXDQBBCDLOV-IBVKSMDESA-N	471.517	2.075	0	40	JEAB	
COc1cccc(NC(=O)COc2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)c1	9245666	JSTRGQIVDLCLOT-UHFFFAOYSA-N	469.519	2.290	0	40	JEAB	
CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(OC)c(OC)c1	9582920	XZYAFXOAIQXLGH-UHFFFAOYSA-N	477.568	2.360	0	40	JEAB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(OC)cc3OC)cc2C1=O	9700346	GVWWSEWQTWOPOQ-UHFFFAOYSA-N	456.451	2.132	0	40	JEAB	
CC(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1	9714476	HMPFSUYRSIAPJG-UHFFFAOYSA-N	475.391	2.012	0	40	JEAB	
COc1ccc(-n2nnc3c(SCC(=O)NCc4ccc5c(c4)OCO5)ncnc32)cc1	11758687	SPNYFWFFCYADER-UHFFFAOYSA-N	450.480	2.356	0	40	JEAB	
C[C@H]1CSC(N(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccc(Cl)cc2)=N1	12879299	YLKWHSZOPSYLHI-SWLSCSKDSA-N	468.988	2.330	0	40	JEAB	
O=C(COc1ccc2c(c1)CCC2)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1	12907143	HGKZYQVYODUROP-UHFFFAOYSA-N	473.595	2.193	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1CCCN(c2cnccn2)C1	12949242	ALVIIWGRQRGALJ-SFHVURJKSA-N	489.598	2.140	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc4ccccc4c3)CC2)cc1	13005136	HUSNELNEPDPOPK-UHFFFAOYSA-N	467.547	2.111	0	40	JEAB	
COCCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1	13496936	PKLROMHLIKVEMJ-UHFFFAOYSA-N	495.623	2.183	0	40	JEAB	
COc1cc2oc(=O)c(CC(=O)N3CCN(CCc4ccncc4)CC3)c(C)c2cc1OC	13693441	QGFUYEJTOSDATR-UHFFFAOYSA-N	451.523	2.443	0	40	JEAB	
CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	14138707	IKYZSZZBTIXFHO-XNTDXEJSSA-N	471.579	2.382	0	40	JEAB	
O=C(CCN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	14246777	XAGGMYAZSYIFAT-UHFFFAOYSA-N	462.572	2.445	0	40	JEAB	
C[C@@H](c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1C)N1C(=O)COc2ccccc21	15019119	GXDSGUIRDBXNMK-LBPRGKRZSA-N	479.522	2.202	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1S(=O)(=O)NC1CC1	17595307	USCYZROYGXRHEV-AWEZNQCLSA-N	487.534	2.057	0	40	JEAB	
O=C(/C=C/c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	19078384	FDYJPPKFTXZQJW-SOFGYWHQSA-N	486.575	2.399	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	21822134	GSBVFUPTVOHSBB-UHFFFAOYSA-N	492.645	2.400	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(OC)cc1	22577304	HKLXYKNDSISFSF-FGZHOGPDSA-N	466.538	2.232	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1	22932629	CPTMXVGAMOXZKK-UHFFFAOYSA-N	472.611	2.236	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1ccc(F)cc1	23074926	OWOWXUKEAPSXRP-OAHLLOKOSA-N	479.530	2.097	0	40	JEAB	
O=C(CCn1cnc2c([nH]c3ccccc32)c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23125981	QBXWEHMBJSQLRN-UHFFFAOYSA-N	459.506	2.341	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(SC(F)F)cc3)CC2)cc1C(N)=O	32854462	SOQZERWPRPBVCC-UHFFFAOYSA-N	472.539	2.478	0	40	JEAB	
COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(OC)c([C@@]3(C)NC(=O)NC3=O)c2)cc1	32927766	LFTXMCYJFITTPX-PGRDOPGGSA-N	459.524	2.284	0	40	JEAB	
O=C(NC[C@@H](c1cccs1)N1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	35277700	UISACBNBHCMZER-PXNSSMCTSA-N	481.615	2.478	0	40	JEAB	
O=C(Cn1nc2c3cc(-c4ccccc4)nn3ccn2c1=O)N1CCN(c2ccccc2F)CC1	38487183	LARBZWWENJMRQF-UHFFFAOYSA-N	471.496	2.299	0	40	JEAB	
O=C(Nc1ccccc1)Nc1cccc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	40040611	XFTMJKLDJFDVRR-GOSISDBHSA-N	469.523	2.435	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccs1	57416113	SDNJAXHSWDTOBM-QGZVFWFLSA-N	450.561	2.472	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3CO)cc2)cc1	72321478	PWMIKYUJNFRYMV-NFBKMPQASA-N	450.495	2.142	0	40	JEAB	biogenic,in-vitro
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)cc1	105685402	XGXXEIWXQFJSIG-GEFUQCCJSA-N	499.614	2.450	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222976238	GYVUKEIXTTZADB-MRXNPFEDSA-N	475.542	2.304	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	224087524	FFEVGZMNPLOYRZ-UHFFFAOYSA-N	453.948	2.366	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)N(C)C)c1	224564809	CXCJQKBWUNMDHO-UHFFFAOYSA-N	474.627	2.065	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)no1	408665204	QXVDAQKHAFQBAJ-LMHASFQMSA-N	485.496	2.745	0	40	JEAB	
COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21	524730275	CRJHRKNMUCVFQP-WXOXAHCZSA-N	452.665	2.452	0	40	JEAB	biogenic
COC(=O)C[C@H](c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cc2cccc3c2n(c1=O)CC3	604404584	FBKKUFYBFWKLCK-IBGZPJMESA-N	474.517	2.394	0	40	JEAB	biogenic
O=C1CC[C@@H](c2nc(CNS(=O)(=O)C3CC3)no2)N1Cc1ccc(OC(F)(F)F)cc1	1775964151	UIQJSFQGGDUYGW-AWEZNQCLSA-N	460.434	2.414	0	40	JEAB	biogenic,in-vitro
CC(C)CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O	8942126	WANOVRZWETVQHA-AWEZNQCLSA-N	458.005	2.491	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCCN1C(=O)c2ccccc2C1=O	9284263	VUJJJFWVAOTXOD-IURSYISVSA-N	456.520	2.441	0	40	JEAB	
O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	9518000	PVUCASKZARBOQB-CQSZACIVSA-N	454.483	2.431	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c(=O)n(-c2ccccc2)n1C	9620022	BXXDZGBIYUPECH-HXUWFJFHSA-N	472.505	2.067	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)NCc3nnc4n3CCCCC4)c2c1	10962121	PNVVGDNKZRQKKF-UHFFFAOYSA-N	472.571	2.219	0	40	JEAB	
CN(CCc1ccccn1)[C@@H]1[C@@H](O)[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@H]2CO[C@@H]1O2	12489972	IEBDHIOLQRRIDT-LTFPLMDUSA-N	466.460	2.250	0	40	JEAB	biogenic,in-vitro
O=C(CSc1ccc2c(c1)OCCO2)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	12797528	KVOIQWODHCRDRA-UHFFFAOYSA-N	468.528	2.349	0	40	JEAB	
Cc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	12892067	SXPCDPOSDZZPEX-WOJBJXKFSA-N	467.499	2.331	0	40	JEAB	biogenic
CC(C)(C)NC(=O)CN1CCN(C(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)CC1	12895316	SXUHXAOJLHLQPV-UHFFFAOYSA-N	467.595	2.184	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1	12940625	JKFIVGCNQCEFTO-CQSZACIVSA-N	484.581	2.096	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)N1Cc1ccc(Cl)cc1	13074773	MUNPGTKHIZNUDS-LJQANCHMSA-N	465.934	2.113	0	40	JEAB	
Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2C)c(C)n1Cc1ccc2c(c1)OCO2	13119754	BGFRXFQKZVZIFJ-UHFFFAOYSA-N	455.540	2.403	0	40	JEAB	
CCOC(=O)c1sc2[nH]c(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)nc(=O)c2c1C	13137400	WMBXKSZSGGVOKY-UHFFFAOYSA-N	494.570	2.115	0	40	JEAB	
Nn1c(SCC(=O)NC(=O)NCCc2cccs2)nnc1-c1ccc(OC(F)F)cc1	20057513	QXVDNJCQJQYMAF-UHFFFAOYSA-N	468.511	2.482	0	40	JEAB	
CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)cc1	20503893	BRMIVCAWTKKVIB-SONWIMMPSA-N	462.642	2.410	0	40	JEAB	biogenic,in-vitro
CCCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	20519032	LPRMLAGVDUGSGE-UHFFFAOYSA-N	452.603	2.332	0	40	JEAB	
O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)Oc2ccccc2C(=O)N2CCOCC2)cc1	21975223	VQMCKUQVSSUWRE-UHFFFAOYSA-N	472.441	2.219	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(OC)cc2OC)cc1	22229296	YYFUKHBSXWWRGC-UHFFFAOYSA-N	463.556	2.032	0	40	JEAB	
O=C(CN1CCN(CCOc2ccccc2)CC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	22239309	LXGYPUCTDUSZAJ-UHFFFAOYSA-N	486.638	2.496	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCN(CCN2CCCC2)CC1	22935431	AYGFMBZHOOOBBQ-UHFFFAOYSA-N	488.698	2.206	0	40	JEAB	
CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc(-c2ccccc2)cn1N	24716494	JTXSFLIJPPJOHY-UHFFFAOYSA-N	474.612	2.311	0	40	JEAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)NCc1cccnc1-n1ccnc1	29726915	YCGUUMQPTAVQLF-UHFFFAOYSA-N	454.556	2.441	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccc(N2CCCC2)cc1	35351331	CFXQIAPWLNQDJY-QHCPKHFHSA-N	450.539	2.210	0	40	JEAB	
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	39558817	BGBVFLIDHZGANM-ZTCKUSIGSA-N	467.570	2.268	0	40	JEAB	
O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCn2ccnc2)c1	40043260	QVVWJWYPXWSAMJ-GOSISDBHSA-N	454.556	2.126	0	40	JEAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccccc3C)nc12	48988861	NYLQYVXCTSHPEV-KRWDZBQOSA-N	476.537	2.063	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCc4sccc4C3)c2)C1	58105030	WWRXWAHVVZLPOA-GOSISDBHSA-N	461.609	2.483	0	40	JEAB	
CCCCN(C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1	67336881	CKXZVDYTUNXLJC-UHFFFAOYSA-N	463.604	2.202	0	40	JEAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21	224042797	GBNRKSCMEUNEOR-NRFANRHFSA-N	495.623	2.079	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C	224296396	XMICSWFNVQFSSK-UHFFFAOYSA-N	454.570	2.145	0	40	JEAB	
COc1ccccc1[C@H]1CN(C(=O)c2ccccc2OCCN2CCOCC2)CCN1C(C)=O	257309210	TZZDXPRTIPHOIG-HSZRJFAPSA-N	467.566	2.452	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1	408620629	PXTSYPOZHYTDHD-APWZRJJASA-N	475.567	2.397	0	40	JEAB	
NC(=O)C[C@H](c1ccc(F)c(F)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O	524731984	RWCCDOQOAWBKJA-UWWQBHOKSA-N	497.498	2.412	0	40	JEAB	biogenic
Cc1cn([C@@H]2CO[C@H](CNC(=O)Cc3c(C)[nH]c4c(C)cccc34)[C@H]3OC(C)(C)O[C@H]32)c(=O)nc1O	2037976170	CAUIYJOVYXSGDA-PJIZGREPSA-N	496.564	2.174	0	40	JEAB	
CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1	1365400	IOGRUSHAHXNMKR-INIZCTEOSA-N	456.528	2.100	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCCC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1	2046094	XIOSNBSZDBUSND-IBGZPJMESA-N	454.570	2.184	0	40	JEAB	
COc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3455613	YFZQVPDUQJABOW-UHFFFAOYSA-N	489.579	2.028	0	40	JEAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc2c(c1)OCCO2	9034025	CDQBUKSGKHNFNH-FPTDNZKUSA-N	454.435	2.274	0	40	JEAB	biogenic
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc2c(c1)OCO2	9141452	PJLSVBHNWMUXFK-UHFFFAOYSA-N	488.562	2.382	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	9470648	XXKFGLWZKRXIDL-UHFFFAOYSA-N	485.566	2.120	0	40	JEAB	
COC(=O)Cn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O	9713440	UNNJSIMUXQWKCU-UHFFFAOYSA-N	473.489	2.296	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)[C@@H](C)O)cc1	9724167	BAQAXVUZRHPDON-BEFAXECRSA-N	490.500	2.429	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccco2)ccc1F	9748579	HWRGCSSQJWUYQS-MRXNPFEDSA-N	451.520	2.093	0	40	JEAB	
COc1cccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c1	12496905	YDMSYBXBEBLPAN-UHFFFAOYSA-N	490.563	2.497	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1	12644356	KTIWMQFTNWZGFZ-UHFFFAOYSA-N	485.537	2.332	0	40	JEAB	
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N3CCN(c4ccccn4)CC3)cc1O2	13683056	UOOLTSPXGNOOPR-UHFFFAOYSA-N	478.549	2.156	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)CN3C(=O)CC4(CCCCC4)C3=O)cc2)c1	14242968	OOJOZSFWNKLUQR-UHFFFAOYSA-N	498.561	2.234	0	40	JEAB	
Cc1cc(C)n2c(n1)nc(=S)n2CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	16836884	SZOMNAXNXRGAIR-UHFFFAOYSA-N	452.993	2.495	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCCN3CCOCC3)cc2)cc1	19937997	MYANRHWKGSVMFS-UHFFFAOYSA-N	461.584	2.037	0	40	JEAB	
CCCCN(C(=O)CSc1nnc(Cc2ccccc2)o1)c1c(N)n(CCC)c(=O)[nH]c1=O	21125316	LVMBKVVLDCHRPC-UHFFFAOYSA-N	472.571	2.428	0	40	JEAB	
Cc1cc2nc(C)c(CCC(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c(C)n2n1	23818986	INNIHANDWGZHNE-UHFFFAOYSA-N	465.583	2.001	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2ccccc2CN2CCOCC2)cc1	23864987	OKQNGBVKRHFNFP-HSZRJFAPSA-N	457.596	2.297	0	40	JEAB	
CCC(=O)N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	26841525	UKWLZBCJIHPMCC-RWSFTLGLSA-N	451.807	2.364	0	40	JEAB	biogenic
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C[C@H](C)O1	31663415	IGSVSUPIUJVISJ-STQMWFEESA-N	451.376	2.497	0	40	JEAB	
COc1ccc(-c2cc3nn(CC(=O)NCCc4ccc(OC)c(OC)c4)c(=O)n3c(C)n2)cc1	67226521	RMXAYUALTYTYPR-UHFFFAOYSA-N	477.521	2.251	0	40	JEAB	
C[C@@H]1CN(c2ccc(NC(=O)Nc3cnn(CC(=O)N4CCN(C)CC4)c3)cc2F)C[C@@H](C)O1	72274001	OYXLPDCPZOHFRF-IAGOWNOFSA-N	473.553	2.054	0	40	JEAB	
CCCO[C@H]1[C@H](O)[C@@H](OCC)O[C@H]1[C@@H](COC(=O)c1ccccc1O)OC(=O)c1ccccc1O	84759449	VKRBJYIBLRSBNI-KVZPGWMESA-N	490.505	2.398	0	40	JEAB	in-man
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]32)cc1	102785155	YWCKXCYCFNVUGT-ZVNICMACSA-N	486.571	2.393	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C1=O	217618126	JDSYLTKCSAURSX-XNIKQGSBSA-N	486.571	2.480	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222954200	UAMOFGZZSSRHDE-MRXNPFEDSA-N	495.573	2.162	0	40	JEAB	
CN([C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1)S(C)(=O)=O	223192865	QQRXWXCBKGHZFU-HXUWFJFHSA-N	465.597	2.432	0	40	JEAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224093175	RWWWQAHDJOUSBB-KRWDZBQOSA-N	457.552	2.021	0	40	JEAB	
CCn1c(CCCC(=O)N[C@H]2CCC[C@H](n3cnc4c(N)ncnc43)[C@H]2O)nc2ccccc21	257228468	FTZIHIWSCNCVAB-ZJBJCVSYSA-N	462.558	2.372	0	40	JEAB	
CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)COCC(=O)O)CC[C@@H]3O[C@H]21	257243718	IIGAHVYXCLDFRI-YRAONVGVSA-N	476.570	2.194	0	40	JEAB	
CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)C1(c2ccc(OC)cc2)CCOCC1	257309193	TZWYIRNXPMSYHU-QHCPKHFHSA-N	451.567	2.202	0	40	JEAB	
COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2OCCN2CCOCC2)CCN1C(C)=O	257309211	TZZDXPRTIPHOIG-QHCPKHFHSA-N	467.566	2.452	0	40	JEAB	
Cn1c(CCCC(=O)N2CC[C@@](C)(O)[C@H](n3ccc(O)nc3=O)C2)nc2cc(Cl)ccc21	257332253	XWLIGOVEXVGZJB-VGOFRKELSA-N	459.934	2.036	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)Cc1ccccc1	408635879	IVUZQTAORFCEPT-UHFFFAOYSA-N	496.029	2.378	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1Br	408658647	LJHYLHOVGONNEL-DHMYTKHGSA-N	461.312	2.435	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)no1	408665207	QXVDAQKHAFQBAJ-RFCXQHPJSA-N	485.496	2.745	0	40	JEAB	
CCOc1cccc2c1OCCOCCN(C(=O)CCN1CCCC1=O)C[C@@H]1CCCN1C2	643567464	GSGAAQLEYISEGY-NRFANRHFSA-N	459.587	2.300	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)nc(OC)n1	2133049	IYEVRRUIOZZRRM-UHFFFAOYSA-N	473.536	2.421	0	40	JEAB	
COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c(=O)c(F)cn([C@@H]3CCCO3)c2=O)cc1	8750850	RKEIIKFEOYWNLY-NRFANRHFSA-N	482.468	2.358	0	40	JEAB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1	8845852	ZEMOLIFWVRTMMF-UHFFFAOYSA-N	496.958	2.075	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)cc1	9525888	VGORVQYXNADFEI-SFHVURJKSA-N	481.505	2.237	0	40	JEAB	
O=C(CSc1nnc(NC2CC2)s1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	9576232	JLFDYZCYMVEYIG-UHFFFAOYSA-N	475.568	2.016	0	40	JEAB	
O=C(CCCOc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9581209	WYZVWDAPNWCJBH-UHFFFAOYSA-N	489.594	2.342	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1	9638772	OYQFEAIYORZMOY-UHFFFAOYSA-N	474.602	2.179	0	40	JEAB	
Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1	9714225	DIBOSIYBRPPSTL-UHFFFAOYSA-N	458.566	2.411	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)n2C[C@H]2CCCO2)cc1	9783195	JYOODIPQSQVUBG-HXUWFJFHSA-N	495.609	2.364	0	40	JEAB	
O=S(=O)(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)CCCC2	9861587	WMIGYMFDEOSTBD-UHFFFAOYSA-N	450.582	2.065	0	40	JEAB	
CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@H]4CCS(=O)(=O)C4)n3C)cc2C1	9953198	CXYBNMWWESKMTJ-OCCSQVGLSA-N	454.643	2.454	0	40	JEAB	
C[C@H](NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1ccc(-n2cncn2)cc1	12568240	FYNSKZWKOOTVBQ-OXJNMPFZSA-N	455.540	2.216	0	40	JEAB	
O=C(Cc1ccccc1)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	13565379	VKIPVTXISJXWJK-UHFFFAOYSA-N	457.596	2.283	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CNC(=O)c1ccc2c(c1)OCO2	14077904	ZZIJSDBVZDRQHZ-UHFFFAOYSA-N	489.550	2.357	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NS(=O)(=O)c2ccc(C(=O)OC)cc2)c1	15246433	MDRPYIOCGKTFSU-UHFFFAOYSA-N	469.585	2.371	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2ccc(N3CCOCC3)nc2)C(C)C)cc1C	21521370	DBOJWRHDGDHYGF-JOCHJYFZSA-N	460.600	2.154	0	40	JEAB	
O=C1NC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	23383436	JMTQGRDRBZZNQR-UHFFFAOYSA-N	494.923	2.487	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1	23950431	AMNAUDXGKVVCCR-ZHRRBRCNSA-N	485.566	2.219	0	40	JEAB	
CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nncn1-c1ccccc1	24716268	MIFHSFJCZTZXKJ-UHFFFAOYSA-N	460.585	2.314	0	40	JEAB	
Cc1ccc([C@H](CNC(=O)CCCN(C)S(=O)(=O)c2cccs2)N2CCOCC2)o1	25399912	CNGZHVBIHGWHTK-KRWDZBQOSA-N	455.602	2.240	0	40	JEAB	
O=C(Cn1cnc2sc3c(c2c1=O)CCSC3)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	32850530	RCNFJUBHXLYMQF-CQSZACIVSA-N	467.638	2.206	0	40	JEAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)NCc1ccco1	36569606	HSQZUFNHBAKYKP-HUUCEWRRSA-N	453.948	2.155	0	40	JEAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccccc1)S(C)(=O)=O	44902821	YGAZIKKXLBDPEH-IBGZPJMESA-N	489.579	2.461	0	40	JEAB	
O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)o1)NCCn1nc(-c2ccco2)ccc1=O	49448601	JJAHNMZOQZTWTE-UHFFFAOYSA-N	491.533	2.456	0	40	JEAB	
CCOC(=O)CCN(C[C@@H]1CCCN1CC)C(=O)c1ccc(N2CCCS2(=O)=O)cc1	58157272	XROFNWYYUJOBFW-FQEVSTJZSA-N	451.589	2.106	0	40	JEAB	
O=C(CNC(=O)c1ccccc1F)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O	96855829	GHHHQINHUTWOHF-VCHYOVAHSA-N	471.466	2.137	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]43)n2)c(OC)c1	101270995	GUXGBPUKLIJWBU-ZWKOTPCHSA-N	452.402	2.386	0	40	JEAB	
COc1cccc(N(CC(=O)NCCSc2ncn[nH]2)S(=O)(=O)c2cc(C)ccc2OC)c1	226058833	GPEJHSRGNGMSKX-UHFFFAOYSA-N	491.595	2.234	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2O1	260746137	QERSFUKFXQSODE-LAUBAEHRSA-N	458.536	2.363	0	40	JEAB	
COc1cc([C@H](CC(=O)NCCC(=O)Nc2nccs2)c2oc(C)cc(=O)c2O)ccc1O	524730265	BTLKFXXJVNOICX-AWEZNQCLSA-N	473.507	2.492	0	40	JEAB	biogenic
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1	585396637	YOPLZDODMKLDGG-NRFANRHFSA-N	462.593	2.473	0	40	JEAB	
CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)COCC(=O)O)Cc3ccccc31)N2Cc1cccnc1	643577266	CTKMOEXHABCFME-PKTZIBPZSA-N	480.565	2.301	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	631567	CHIGNBXRBAADKQ-CNSVBDKNSA-N	450.516	2.425	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccccc2C)(C(F)(F)F)C(=O)N3)cc1	3640598	TXURAPNVNFOFMH-NRFANRHFSA-N	458.396	2.282	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@@H](C)[C@H]24)cc1	8764299	DHDLGDJICXZNAK-ZLJPIJEBSA-N	462.502	2.405	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)o2)cc1	9518685	KAYUSWZDUVRUCG-UHFFFAOYSA-N	460.537	2.225	0	40	JEAB	
O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9539659	TTWZUKGCAWEDSF-HXUWFJFHSA-N	460.508	2.183	0	40	JEAB	
COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1C	9699302	HLOOVWLOGKDBSN-UHFFFAOYSA-N	468.539	2.324	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)NCc1ccc2c(c1)OCO2	9724610	NPFQQDLXDCLEKJ-UHFFFAOYSA-N	471.514	2.380	0	40	JEAB	
COc1ccc(Br)cc1Cn1nnc(C(=O)NCc2ccc3c(c2)OCO3)c1N	9749170	FSIOCCLINLLJPX-UHFFFAOYSA-N	460.288	2.338	0	40	JEAB	
O=C(CN1C(=O)CC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9952915	LPIYXWLVRQLVDO-UHFFFAOYSA-N	483.590	2.382	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9983586	NUPGBNIKNYEDLJ-ATIYNZHBSA-N	495.601	2.158	0	40	JEAB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NC3CCCC3)c2)cc1	10444250	ACZRLYSCFVIBIU-UHFFFAOYSA-N	489.550	2.446	0	40	JEAB	
COc1ccc(-c2nc(SCC(=O)NCc3ccc(F)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758155	UFPOYMKHHOFHJY-UHFFFAOYSA-N	495.536	2.250	0	40	JEAB	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2	11918228	CDGLCKYUKCXUSU-GOSISDBHSA-N	494.591	2.448	0	40	JEAB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c2ccccc2O1	12778885	RKENCHMRGPTHTD-SFHVURJKSA-N	451.932	2.086	0	40	JEAB	
COCCN(C(=O)CNc1ccc(C)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12790542	DXOCKJGNCKAGJE-UHFFFAOYSA-N	471.945	2.220	0	40	JEAB	
O=C1N[C@@]2(CCCc3sccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	13115570	BBWVLZIPIXEQLS-OPAMFIHVSA-N	473.576	2.052	0	40	JEAB	
COc1ccc2c(C)c(CC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)oc2c1C	13609814	CDOLFCARAWYJRT-HSZRJFAPSA-N	492.528	2.472	0	40	JEAB	
C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)C[C@@H](C)O1	14359607	SKSFEDIMUIUKQS-BGYRXZFFSA-N	457.596	2.443	0	40	JEAB	
C[C@@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	14672222	MZRRVTPGEMVIQO-SJLPKXTDSA-N	458.536	2.154	0	40	JEAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1	14706921	GWHFONDMTYQMBJ-OALUTQOASA-N	456.502	2.403	0	40	JEAB	
COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)cc1OC	16187876	JCZRGUHJUACXLL-UHFFFAOYSA-N	456.948	2.345	0	40	JEAB	
CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)n[nH]c1=O	16684991	NNCFCNHJBAGDQT-UHFFFAOYSA-N	453.590	2.195	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl	20033498	SCMRLPRAIBWAKQ-UHFFFAOYSA-N	474.988	2.238	0	40	JEAB	
O=C(OCC(=O)N1CCCC1=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	21610756	NSVNNLRUAQZRKI-UHFFFAOYSA-N	496.891	2.452	0	40	JEAB	
COc1ccc(-c2ccc(=O)n(CCN3CCN(S(=O)(=O)c4ccc(C(C)=O)cc4)CC3)n2)cc1	23141292	FXSFAPLEULUBNP-UHFFFAOYSA-N	496.589	2.128	0	40	JEAB	
COCCCN(C(=O)COc1ccc(C)c2c1C(=O)C[C@@H]2C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	24979575	WUGIIGRUNFFLSO-INIZCTEOSA-N	486.569	2.222	0	40	JEAB	
C[C@H](C(=O)Nc1cccc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1)n1cccn1	31613598	MXCKHFBSEVRPCV-CPJLOUKISA-N	472.505	2.415	0	40	JEAB	
Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)N2CCN(c3ccccc3F)CC2)c1=O	67235368	WPGNWSLJNXGUJZ-UHFFFAOYSA-N	475.524	2.194	0	40	JEAB	
CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C	100821086	LZZOGDXVDPRLGP-QURGRASLSA-N	461.565	2.401	0	40	JEAB	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc5c(c4)OCO5)no3)C2=O)cc1F	101262673	OLBRGTIJUUPXHT-MSOLQXFVSA-N	450.386	2.406	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222993361	FCOGXONJNHEQDP-IBGZPJMESA-N	475.567	2.043	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223451956	BNZZZDQJCNPNFJ-FQEVSTJZSA-N	487.578	2.173	0	40	JEAB	
COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	225386784	SCEZDRDEQMEYHW-HNNXBMFYSA-N	464.540	2.224	0	40	JEAB	
S=C(NC[C@H]1CCCO1)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1	225907831	OAMLGSPGOQMJKM-LJQANCHMSA-N	454.600	2.341	0	40	JEAB	
CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCCN4CCCC4)cc3)C2)ncn1	257214854	CNSBUFMIJDDNPZ-RUZDIDTESA-N	468.602	2.096	0	40	JEAB	
CCN1CCN(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCCCC3)C2)CC1	257322888	WHVNTKIUQDPGPD-UPVQGACJSA-N	456.631	2.323	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2c3ccccc3C[C@H]2C)cc1OC	260772425	YHBLKCATKWOXCY-QGZVFWFLSA-N	461.584	2.282	0	40	JEAB	
COCC(=O)Oc1cc2occ(-c3ccc([C@H](OC)C(=O)O)cc3)c(=O)c2cc1OC(=O)COC	263583726	VXMNPVWEHIKFKJ-QHCPKHFHSA-N	486.429	2.336	0	40	JEAB	
CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)cc1	408665244	RCTFHMXMCXMSEC-QGZVFWFLSA-N	457.483	2.865	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccccc1OC	409120317	UZUHUKHIBDXCRK-SADKCHQCSA-N	489.553	2.438	0	40	JEAB	
CN(C)c1nc(N)nc(COc2cccc(NC(=O)c3ccc4c(c3)SCC(=O)N4)c2)n1	1632302728	QBNVQLWAYVMLTH-UHFFFAOYSA-N	451.512	2.395	0	40	JEAB	
O=C(Nc1cccc2c1CCC2)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	1365412	JAWZJKNMKQFJIB-QGZVFWFLSA-N	452.540	2.190	0	40	JEAB	
C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	1737547	SMROCEATAOXDCX-KUHUBIRLSA-N	466.494	2.060	0	40	JEAB	biogenic
CC(C)C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O	3259067	UZWHYNBFZHBVRG-OAQYLSRUSA-N	485.562	2.357	0	40	JEAB	
CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N3CCC(C)CC3)c2=O)CC1	8605720	IQVRPWZYJULRQN-UHFFFAOYSA-N	460.600	2.036	0	40	JEAB	
N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	8952218	MXTRLLSCRUQSFF-GMAHTHKFSA-N	462.550	2.088	0	40	JEAB	biogenic
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C\C(=O)O)c(O)c(C(=O)O)c(C)c1O2	9302293	VEGGRTFDFMUBPD-ARJAWSKDSA-N	472.358	2.234	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)c1	9577728	GYYVSWPXTUKMSM-HXUWFJFHSA-N	479.986	2.127	0	40	JEAB	
CCOc1ccc(CCNC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1OCC	9740361	LCKQXUFBKSXAQL-UHFFFAOYSA-N	453.495	2.165	0	40	JEAB	
NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1	9911212	MMCIWCZARKMJDW-UHFFFAOYSA-N	486.015	2.233	0	40	JEAB	
O=C(NCCC1=CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	10035689	GWIYDWCBKPPZBS-UHFFFAOYSA-N	463.600	2.164	0	40	JEAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1	11998346	UKPKSBMFMAAVGT-UHFFFAOYSA-N	478.592	2.405	0	40	JEAB	
C[C@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1C(=O)c2ccccc2C1=O	12312130	DBVSLEKKJDHTPX-MRXNPFEDSA-N	499.545	2.028	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1	12536837	CPDIYNHCQABOHT-QHCPKHFHSA-N	456.930	2.464	0	40	JEAB	
COc1cc(OC)cc(C(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1	12644730	DJHYSSRXYYDPCD-UHFFFAOYSA-N	454.506	2.272	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccccc1Cl	12808768	JLCKEPRLUUOIIV-CYBMUJFWSA-N	452.964	2.056	0	40	JEAB	
CCOc1ccc(OCCNS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1	12818203	RLWXARMTASVTQY-UHFFFAOYSA-N	457.526	2.386	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)NC(=O)N[C@@H]1CC	13038010	GTZLZDJXHBYATM-LJQANCHMSA-N	478.615	2.025	0	40	JEAB	
CC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1	13502844	YZXQZEWHXYDVGD-FPOVZHCZSA-N	477.558	2.211	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1	13683274	PHBDVUYLXFVVIP-QGZVFWFLSA-N	475.567	2.111	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)CC1	16844485	BTZYADHXJBKUCW-UHFFFAOYSA-N	466.523	2.127	0	40	JEAB	
Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(F)c2)c1	17135581	BMMFXWNWJABXPJ-UHFFFAOYSA-N	466.498	2.413	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	19817762	ZBKGDTIHDXHAOC-DHIUTWEWSA-N	480.565	2.228	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1OC	20809813	HNIZYHIULOHQID-DLBZAZTESA-N	479.574	2.415	0	40	JEAB	
O=C(NCCCN1CCOCC1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12	22628411	XDGBXYQDFOPCFP-UHFFFAOYSA-N	454.571	2.065	0	40	JEAB	
O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1	41252197	PNWBTXAMQKQIGH-UHFFFAOYSA-N	478.936	2.394	0	40	JEAB	
Cc1sc2nc(CCC(=O)N3CCN(CC(=O)N4CCCC[C@H]4C)CC3)[nH]c(=O)c2c1C	58009244	GHBVGPGEQCGSMY-OAHLLOKOSA-N	459.616	2.079	0	40	JEAB	
CCn1ncc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCOCC3)cc21	58014500	ZMRVBKXLFDLEGV-UHFFFAOYSA-N	457.556	2.395	0	40	JEAB	
CN(C)C(=O)CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)[C@H]1CO	72321306	CKMKKWLHKNFZLG-WIYYLYMNSA-N	479.455	2.307	0	40	JEAB	biogenic,in-vitro
Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5cccnc5)CC4)c3CO2)cc1	97943764	RJRRKITWLMUWAZ-JOCHJYFZSA-N	460.538	2.422	0	40	JEAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	102647619	HDIGMQLWKKUQNL-ANULTFPQSA-N	454.504	2.421	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	105344608	IHFQYUPHFZQLSY-IZYLUQCASA-N	457.889	2.089	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222481137	KWDIZZVYJAIPKI-QGZVFWFLSA-N	457.552	2.083	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)s1	224568886	UONQINBLWCSNCZ-SECBINFHSA-N	464.978	2.250	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	245229693	DEMOEFKEPNYAHE-FBROZUCGSA-N	468.506	2.484	0	40	JEAB	
NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)CC1	620551659	DHIKVOONPYIATR-VGSWGCGISA-N	457.525	2.345	0	40	JEAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCN2CCCC2=O)Cc2ccccc21	643565925	MVFPRSWZKBOZFA-UHFFFAOYSA-N	458.603	2.121	0	40	JEAB	
Cc1cc(C(=O)N2CCN3CC(=O)Nc4cc(-c5cccnc5F)ccc4OC[C@H]3C2)n(C)n1	1772594778	XIYKTNLDUSPXIG-QGZVFWFLSA-N	464.501	2.087	0	40	JEAB	
CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2c1=O	3392556	ZJGHRNWXABLEIL-UHFFFAOYSA-N	456.524	2.080	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1	3450118	WTWFNZNMCUIAND-UHFFFAOYSA-N	486.449	2.257	0	40	JEAB	
Cc1ccc(-c2nc(SCC(=O)Nc3cc(C)on3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	8598841	BMLWQDLTWDMAKH-UHFFFAOYSA-N	452.496	2.030	0	40	JEAB	
CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)CSc2nnnn2-c2ccccc2)CC1	8682628	UJTBNWQANRAKFT-MRXNPFEDSA-N	495.613	2.064	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)C(=O)[C@@H]2C)cc1	8751705	LYTPUCOBQWAKKH-FQEVSTJZSA-N	498.605	2.302	0	40	JEAB	
COc1ccc(OC)c(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1	9278130	XZZZRYPEBBSISI-UHFFFAOYSA-N	454.874	2.346	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCC(=O)c1cc2c3c(c1)CC(=O)N3CCC2	9348993	MZBHCECNZPVGMG-UHFFFAOYSA-N	456.520	2.120	0	40	JEAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(OC)cc1	9441007	CQESOFDLMDYGPI-UHFFFAOYSA-N	483.612	2.363	0	40	JEAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9717133	WUJKCMTXPLEVPL-UHFFFAOYSA-N	486.594	2.018	0	40	JEAB	
Cc1nnc(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)n1Cc1ccccc1	9791789	AKCSFPZVWVPPJC-JOCHJYFZSA-N	450.524	2.225	0	40	JEAB	
COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1	12467114	ZPHWUAHPZLDWCK-UHFFFAOYSA-N	453.524	2.104	0	40	JEAB	
C[C@@H](Sc1nnc2ccccn12)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	12631175	WXYZDQIGPZTXFA-CYBMUJFWSA-N	455.525	2.439	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1C(N)=O	12869692	QAGHUWQJNZJPPG-UHFFFAOYSA-N	487.351	2.065	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1C(N)=O	12901653	GASIDWKZZPYUOF-UHFFFAOYSA-N	459.355	2.470	0	40	JEAB	
CCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccccc21	12921528	JFZOJYRFWQUPFI-UHFFFAOYSA-N	476.986	2.400	0	40	JEAB	
CCN(C(=O)[C@H]1CC(=O)N(c2ccc(C)c(F)c2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12999373	AQOVNIUIOMUXNT-KRWDZBQOSA-N	479.512	2.021	0	40	JEAB	
CC(C)[C@H](C(=O)NCc1ccccc1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13150928	AHORUBVHQPDXMJ-ZJSXRUAMSA-N	487.622	2.314	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	14200099	ADUWESNTOBTNBP-OALUTQOASA-N	457.508	2.038	0	40	JEAB	
Cc1nc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)nn1-c1ccc(F)cc1	15203923	LWORHJYJBIMELO-UHFFFAOYSA-N	460.487	2.093	0	40	JEAB	
Cc1cc(N(C)C)nc(N2CCN(C(=O)c3cccc(I)c3)CC2)n1	17012485	BTEKHJVVQIQQCA-UHFFFAOYSA-N	451.312	2.418	0	40	JEAB	
CC(C)CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2)c1=O	17113249	YQFZXLQIJWEHOG-UHFFFAOYSA-N	464.566	2.422	0	40	JEAB	
CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(Cc3nn4c(=O)cc(C)nc4s3)CC2)cc1	25607682	OWDLXNIMDQNDTA-OAHLLOKOSA-N	461.613	2.479	0	40	JEAB	
CCS(=O)(=O)N1C[C@@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)Oc2ccccc21	26112887	XJCDBGUUSKVBQU-HDFUYHJRSA-N	455.580	2.461	0	40	JEAB	
CCn1c(N2CCN(C(=O)c3ccc(OC)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28555735	PVJCAXJXXHAVID-UHFFFAOYSA-N	450.495	2.159	0	40	JEAB	
CC1CCN(C(=O)[C@H](C)OC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc3nsnc23)CC1	32910230	MQEVATNFMBWUOM-DOTOQJQBSA-N	480.612	2.425	0	40	JEAB	
COc1ccccc1NC(=O)[C@@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2	32946504	UYYVSUKHSIABGN-HUUCEWRRSA-N	478.523	2.094	0	40	JEAB	
CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(CC(=O)N2CCCC2)CC1	35349073	DFVVYYZGQBQVFG-SANMLTNESA-N	464.610	2.290	0	40	JEAB	
COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@@H]2Oc1cc2c(c(O)c1OC)C(=O)O[C@@H](C)[C@H]2O	35459127	WLSOGIGMSWCVID-HLAOOUFGSA-N	462.407	2.092	0	40	JEAB	biogenic,in-vitro
CCN(CC)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	89969104	FCUQRFIVFKRHES-UHFFFAOYSA-N	459.568	2.451	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1	102836289	NNNVJSOKSVWJDK-CALCHBBNSA-N	463.556	2.006	0	40	JEAB	
CCOC(=O)[C@@H](C)Oc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1OC	107921047	ILSTWRZQUMORDH-YYTPVVGHSA-N	472.450	2.498	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2C)cc1C(=O)N1CCOCC1	216334602	JMMXYFDEFAFJIX-UHFFFAOYSA-N	470.551	2.140	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1Cl	222536124	SDWDNABZIDFOKT-OAHLLOKOSA-N	465.959	2.416	0	40	JEAB	
COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223400662	NRXBYVKWGDFTAD-QFIPXVFZSA-N	496.029	2.454	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223787911	LOUGAFAMUSDHMY-HNNXBMFYSA-N	453.511	2.284	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)s1	224501744	PLPRVNIBIYMPIZ-UHFFFAOYSA-N	464.978	2.170	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224660679	UJOLTPRIAGOTQG-INIZCTEOSA-N	493.557	2.262	0	40	JEAB	
CC(C)Oc1cccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1	224744661	XHROIEHFFAHMEH-UHFFFAOYSA-N	475.611	2.388	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225209606	NZYCPQUJGDXCTL-SFHVURJKSA-N	489.594	2.167	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1	408623220	DWGNOPWKTIJMTK-UHFFFAOYSA-N	461.584	2.037	0	40	JEAB	
NC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1	409006047	LKDSEYSLEBPUHI-UHFFFAOYSA-N	494.411	2.364	0	40	JEAB	
Cc1ccc(NC(=S)NCCN(C(=S)Nc2ccc(C)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575421365	PHIAXOJBIWGCCF-VQTJNVASSA-N	492.692	2.447	0	40	JEAB	
CC(=O)N1CCN(Cc2ccc(OCc3nccn3C)cc2)C[C@@](O)(COc2ccccc2)C1	585271577	ARWBDASWGMEDJF-SANMLTNESA-N	464.566	2.473	0	40	JEAB	
O=C1Nc2cc(Cl)ccc2[C@H]1C1CCN(C(=O)C2CCN(c3ccc4nnnn4n3)CC2)CC1	589591643	VMJJVZWWBHRMPG-OAQYLSRUSA-N	480.960	2.364	0	40	JEAB	
CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1OC2=C(O[P@](=O)(O)OC2)[C]1OC(=O)CCC	1560408814	OHVDQLIFQWEWEU-GOSISDBHSA-N	466.367	2.328	0	40	JEAB	
CC(=O)Oc1cc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc(OC(C)=O)c1OC(C)=O	3241097	HRVCMHXCPVEEHU-UHFFFAOYSA-N	469.446	2.204	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1ccc(Cl)cc1	3641202	QOLRKSGTZIYBDB-IBGZPJMESA-N	482.777	2.458	0	40	JEAB	
COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NC(=O)COc4ccccc4)CO[C@H]23)n1	5433957	FQSHHAOWJPSBMF-UWXQAFAOSA-N	462.506	2.294	0	40	JEAB	biogenic,in-vitro
C[C@@H]1CCCCN1CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	8706846	UBIMGMLFFFVTSY-HXUWFJFHSA-N	478.659	2.302	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCC(N)=O)N[C@]23C(=O)Nc2c(C)cccc23)c1	8877492	WJJSEQHPLFNRIJ-SIJXKNKUSA-N	452.511	2.042	0	40	JEAB	biogenic
COc1ccccc1N1C[C@@H](C(=O)Nc2nnc(SCC(=O)N3CCCC3)s2)CC1=O	8906757	POCSFTDKRYXXSX-ZDUSSCGKSA-N	461.569	2.253	0	40	JEAB	
COc1ccc(CC(=O)NCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2C)cc1	9263203	CWLDQUGRDQEJEY-UHFFFAOYSA-N	450.524	2.211	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NC3CCCCC3)nc(-c3cccc(F)c3)nc2n(C)c1=O	9517600	OKMHXRICCUPZBQ-UHFFFAOYSA-N	457.531	2.374	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9744718	NHITZUOIJAMPHB-LJQANCHMSA-N	479.624	2.389	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc2c(c1)OCCO2	9761644	GGZYPKXMQVVUMV-UHFFFAOYSA-N	476.438	2.087	0	40	JEAB	
C[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	9837970	XKEMWUHSBBJMOL-INIZCTEOSA-N	494.591	2.449	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	10609184	DKLRPJIPHZGPAZ-CQSZACIVSA-N	454.574	2.497	0	40	JEAB	
C[C@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12606111	CQZAPLNPAKERJI-INIZCTEOSA-N	461.540	2.308	0	40	JEAB	
COCCN(C(=O)CN[C@H](C)c1ccc2ccccc2c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	13069050	BNLJDOGMIMVSFX-QGZVFWFLSA-N	467.570	2.258	0	40	JEAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)cc1OC	13085450	VHQXNUAIXBEJAX-JOCHJYFZSA-N	467.566	2.480	0	40	JEAB	
O=C(CN1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1)Nc1ccc(F)cc1	13114442	HENQUONOEHZKKK-UHFFFAOYSA-N	465.529	2.325	0	40	JEAB	
CC(C)[C@@H](C(=O)NCc1ccccc1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13150927	AHORUBVHQPDXMJ-URXFXBBRSA-N	487.622	2.314	0	40	JEAB	
COc1cc(CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(OC)cc1Br	13164805	IERAKUKARAQVMJ-HXUWFJFHSA-N	487.314	2.409	0	40	JEAB	
CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	13503021	WGEPMMZLOAIYHM-LJQANCHMSA-N	465.572	2.289	0	40	JEAB	
COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)cc1OC	15779842	GJHCEUVFSJPWBM-UHFFFAOYSA-N	499.589	2.076	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3)c2)CC1	18839557	RJFQLTUICNUDKY-UHFFFAOYSA-N	456.568	2.392	0	40	JEAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc12	19824110	MCIZOZSIWPFJGE-FQEVSTJZSA-N	458.628	2.333	0	40	JEAB	
CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)CC1	21128201	HWZYAVZSZUWUMB-INIZCTEOSA-N	481.644	2.412	0	40	JEAB	
COc1cccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c1OC(C)=O	26841394	ZYVOQLJBWBJLLO-RMFUMNGISA-N	451.460	2.145	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)C1=O	27572656	JVYMFSNCEFYBMV-IBVKSMDESA-N	477.565	2.312	0	40	JEAB	
COC(=O)COc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC	34878378	YYUVBFVPWCESRN-AUWJEWJLSA-N	478.841	2.373	0	40	JEAB	
O=C(CN1CCN(C(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1cccc(F)c1	35414353	DLRBWDGXIXTJTQ-UHFFFAOYSA-N	498.580	2.430	0	40	JEAB	
COCC(=O)N1CCN(c2oc(-c3cccc(OC)c3)nc2S(=O)(=O)c2ccccc2)CC1	40488393	YOYUMDPXLNTVOO-UHFFFAOYSA-N	471.535	2.478	0	40	JEAB	
COc1ccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1OC	57520247	YVWORQZSZBSDJQ-UHFFFAOYSA-N	454.512	2.303	0	40	JEAB	
COCCNS(=O)(=O)c1cccc(C(=O)NCC[C@](O)(c2ccc(C)o2)C(F)(F)F)c1	58412415	HGWGLONTHIUUQU-SFHVURJKSA-N	464.462	2.083	0	40	JEAB	
CC(C)C[C@@H](C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)N1C(=O)c2ccccc2C1=O	62626407	ZUKUQQOWWXHICX-QFIPXVFZSA-N	487.560	2.278	0	40	JEAB	
Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O	68248147	OCKGFTQIICXDQW-ZEQRLZLVSA-N	466.534	2.029	0	40	JEAB	investigational
C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	96018690	FPQKWWVJTZULJM-CQSZACIVSA-N	473.574	2.058	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6C=C54)[C@@H]3C2=O)cc1	222227500	FOHYHWZBAUZCFV-FGEQGPAOSA-N	453.545	2.492	0	40	JEAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225671154	FVHSFHJPOISVLW-SFHVURJKSA-N	461.584	2.403	0	40	JEAB	
COC(=O)[C@@]12CC=C(C)[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@@H](OC(C)=O)[C@@]2(O)C(=O)OC	253388355	NOSUBWMAOPEEBW-TWVANMJFSA-N	476.478	2.009	0	40	JEAB	biogenic,in-vitro
COc1ccc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1O	257298493	RLXZJZNBYNFGNU-SANMLTNESA-N	487.572	2.354	0	40	JEAB	
COc1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCOCC1	257330293	XNSKHBBXZMVWRW-UHFFFAOYSA-N	455.330	2.413	0	40	JEAB	
CCOc1cc(CN2CC[C@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCCN1CCOCC1	585272897	NIRBCPNLVRUDFF-DEOSSOPVSA-N	483.600	2.464	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c(=O)n2[C@H]1c1cccs1	2070972	DBPUEPZBJMVXAB-HQMFNGAOSA-N	493.566	2.123	0	40	JEAB	
COc1cc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(OC)c1OC	2618026	AFSQWQQBDBSTKS-UHFFFAOYSA-N	458.496	2.484	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)NC(=O)[C@H]1COc2ccccc2O1	3331614	QRXQPBZPXIMWOT-OAHLLOKOSA-N	488.905	2.311	0	40	JEAB	
O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)OCO2	9054083	UPCDJEQMPCUFTG-UHFFFAOYSA-N	473.551	2.255	0	40	JEAB	
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1Cl	9097001	KURSFVWYURJUMI-UHFFFAOYSA-N	480.970	2.153	0	40	JEAB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O	9283315	BRNXNYVLMRNVKB-UHFFFAOYSA-N	473.507	2.404	0	40	JEAB	
Cc1ccc(-n2c(=O)[nH]c3c(C(=O)N4CCN(c5ccccc5F)CC4)cn(C)c3c2=O)cc1	9651352	QRQBAZVKXXHHQO-UHFFFAOYSA-N	461.497	2.427	0	40	JEAB	
CC(C)CN1C(=O)CC(=O)N[C@@H]1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	10426518	QZYCQAJNMUHTOM-QFIPXVFZSA-N	496.655	2.211	0	40	JEAB	
CNC(=O)[C@H]1CN(C(=O)COC(=O)c2c(NC(=O)C3CC3)sc(C)c2C)c2ccccc2O1	11417936	VTPVNDWTJIFYGH-QGZVFWFLSA-N	471.535	2.410	0	40	JEAB	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2ccc3c4c(c(=O)oc3c2C)CCC4)[C@@H]1OC(C)=O	11866701	QWXWBHSULCLFEY-SPHCQZIESA-N	474.462	2.120	0	40	JEAB	biogenic
Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)NCCc1c[nH]c2ccccc12	11998371	NXGGONGMVOVFPR-UHFFFAOYSA-N	461.565	2.372	0	40	JEAB	
Cc1cccc(-n2c(SCC(=O)c3ccc(CC(N)=O)s3)nnc2N2CCOCC2)c1	12550961	VKZPTELNEUUNAU-UHFFFAOYSA-N	457.581	2.477	0	40	JEAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)NCc1ccccc1	12785779	VAVNJBPDTPULGS-UHFFFAOYSA-N	485.393	2.326	0	40	JEAB	
CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)ccc21	12845618	BOSLQDINDIOLMF-OAHLLOKOSA-N	483.546	2.229	0	40	JEAB	
COc1cc2ccccc2cc1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12914562	MDMIIJAMLOZKAC-UHFFFAOYSA-N	488.500	2.149	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1	15884153	UFMJFIPRMVRNDP-UHFFFAOYSA-N	453.503	2.169	0	40	JEAB	
Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCN(c4ncccn4)CC3)C2=O)cc1C	16046696	ZPELNDAQVSDBCD-HHHXNRCGSA-N	484.560	2.238	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1C	16587025	LZSVGTWNPMZZGU-OAHLLOKOSA-N	451.520	2.135	0	40	JEAB	
Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2F)c1	17135586	ZRVOJECSSGICFU-UHFFFAOYSA-N	466.498	2.413	0	40	JEAB	
COc1cc2cc(CN(CCN3CCOCC3)C(=S)NCC(C)C)c(=O)[nH]c2cc1OC	19941010	OEYNKMFIHNESBK-UHFFFAOYSA-N	462.616	2.210	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1OC	23118313	VNYQAORTQOVSNO-UHFFFAOYSA-N	473.595	2.453	0	40	JEAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	23248956	QMYWVGOGUSRBRI-WIOPSUGQSA-N	496.633	2.178	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN(CCN2CCCC2)CC1	23257882	XARYTQNAHYPVPS-UHFFFAOYSA-N	460.575	2.480	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N[C@H]2CCSc3ccc(F)cc32)c1	24654698	DHTVNYIUBDMJJB-KRWDZBQOSA-N	451.545	2.159	0	40	JEAB	
COc1cccc(OCc2nnc(SCCC(=O)NC(=O)NCc3ccccc3)n2N)c1	24843221	BKGZIQPVJLGUQT-UHFFFAOYSA-N	456.528	2.088	0	40	JEAB	
C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccco1	36584288	AAVJSMZQQSBAJQ-KLAILNCOSA-N	465.547	2.325	0	40	JEAB	
CCOc1cc(CNC(C)(C)CO)c(Br)c(Br)c1OCC(N)=O	36612917	ODMGUDBWUCJOJB-UHFFFAOYSA-N	454.159	2.335	0	40	JEAB	
COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1	40033898	CZCJVLWTSFLRKW-LJQANCHMSA-N	455.898	2.238	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1	44849331	SGKXFSCQHDTWQS-UHFFFAOYSA-N	460.537	2.287	0	40	JEAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1	62734795	FWYNBOVCBMVZOO-UHFFFAOYSA-N	496.589	2.497	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5ccc(F)cc5)CC4)c3CO2)cc1	97943570	PNSBDBMXFRJHAI-JOCHJYFZSA-N	479.512	2.224	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN(c3ccccc3F)S(C)(=O)=O)CC2)cc1	223619802	HHDQPLXOZYDGNG-UHFFFAOYSA-N	497.614	2.213	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223708863	TUHXZQJEHLKJOT-HNNXBMFYSA-N	495.985	2.388	0	40	JEAB	
O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	224628584	MOAPEPNTVIILCY-UHFFFAOYSA-N	457.596	2.374	0	40	JEAB	
COc1ccc(OC)c(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@H]32)c1	230096846	AWFHZSZTUZPPQI-UXHICEINSA-N	464.971	2.414	0	40	JEAB	
COCC(=O)N1CCN(Cc2cccc(OCCn3cccn3)c2)C[C@@](O)(COc2ccccc2)C1	585279753	GOYFIWRHTJQPER-MHZLTWQESA-N	494.592	2.063	0	40	JEAB	
Cc1ccc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c(=O)n1C	643557032	SKRXZIWTRLFKCE-AREMUKBSSA-N	467.566	2.169	0	40	JEAB	
CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)Cn2cncn2)Cc2ccccc21	643581401	PTMBXLBVCMPEMW-UHFFFAOYSA-N	461.570	2.351	0	40	JEAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](Cc2ccccc2)C1=O	643584849	LFQBURMIBJGXMJ-VXKWHMMOSA-N	495.576	2.398	0	40	JEAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O	2616899	VLOCKSXWVUZUBN-AVRWGWEMSA-N	498.605	2.173	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	6237872	NJFBJDOKTWCYOL-OXRZLYTFSA-N	454.529	2.395	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	8453234	RGFSMFASPIPECD-MRCZTLKWSA-N	480.542	2.434	0	40	JEAB	
O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	8849359	SKBJKFYILCDCHS-UHFFFAOYSA-N	462.897	2.085	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1	8856795	OPKXFJHSPRXXLG-UHFFFAOYSA-N	473.639	2.434	0	40	JEAB	
COc1cccc(-c2nnc(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)n2Cc2ccco2)c1	9252428	GMLOTAXCQMRGCN-UHFFFAOYSA-N	494.533	2.337	0	40	JEAB	
CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)NC(=O)c1cccn1C	9253432	ILIATWCECGKMSM-UHFFFAOYSA-N	489.484	2.333	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(N3CCCC3=O)cc1)c(=O)n2Cc1ccccc1	9315049	ITHCDQOJWLQFOS-UHFFFAOYSA-N	486.532	2.193	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)CC1	9498118	UWJYYHLWWDMSEB-IBGZPJMESA-N	482.562	2.331	0	40	JEAB	
Cc1cc(N2CCN(C(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)CC2)nc(C(C)C)n1	9498132	OISSOXVKTOXPRG-UHFFFAOYSA-N	495.613	2.125	0	40	JEAB	
O=C(/C=C/c1ccc2ccccc2n1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	9512338	BOMCPPJQNMVAKC-OUKQBFOZSA-N	465.531	2.324	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nnc(C4CC4)s3)CC2=O)cc1	9712599	SACASITXWZNSMX-CQSZACIVSA-N	463.585	2.438	0	40	JEAB	
Nc1c(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1	9714122	NDJVNIBLJXUPLU-UHFFFAOYSA-N	450.480	2.269	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(F)cc5)CC4)ncnc32)c1	9851034	IVSVKTRNENXMNB-UHFFFAOYSA-N	463.473	2.086	0	40	JEAB	
CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O	9898850	ZKCXZVOLVJGDLQ-UHFFFAOYSA-N	467.503	2.256	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)CC(=O)Nc1ccccc1Cl	12548894	LUEQSEHWIKKNIO-UHFFFAOYSA-N	495.001	2.178	0	40	JEAB	
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)NN2CCN(C)CC2)cc1	12559930	GNPWQZHYBGOKAU-UHFFFAOYSA-N	450.568	2.315	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O	13055711	YINFZCVFQUPPAL-HJPURHCSSA-N	492.598	2.309	0	40	JEAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)N2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1OC	13084760	IJJFCHCPPWUUDI-HXUWFJFHSA-N	472.517	2.266	0	40	JEAB	
COCc1c(C(=O)OCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)oc2ccccc12	13096094	KYOBCSVBOZQTOG-QFIPXVFZSA-N	494.500	2.247	0	40	JEAB	
CCN1C(=O)/C(=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c2ccccc21	13510657	ULUCIRALMVCGCU-ZPHPHTNESA-N	464.503	2.128	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(OC(C)=O)cc4)sc3nc2=O)cc1	13759468	RTDSWZWWYZXQMP-KGENOOAVSA-N	463.515	2.364	0	40	JEAB	
CCN(C(=O)CSc1ccc2c(c1)OCCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13987652	MTKIVUQGIPIVFC-UHFFFAOYSA-N	482.562	2.474	0	40	JEAB	
CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2nc(C)cs2)cc1	17315229	TUWKNCCBNGBLHC-UHFFFAOYSA-N	499.578	2.129	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=CC=NN2[C@H]3C(=O)c2ccc(OC(C)=O)cc2)c(OC)c1	18090941	ITSGWSJUTRUJNM-XXTHSBEZSA-N	489.484	2.226	0	40	JEAB	
CCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccccc1C(F)(F)F)c(=O)n2C	19625631	WSDVPNBQHDZVPU-UHFFFAOYSA-N	464.400	2.238	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1N1CCCC1=O	20490139	OROMIGYZINZSRM-UHFFFAOYSA-N	459.524	2.095	0	40	JEAB	
Cc1ccccc1CN(c1ccc(C(=O)NCCCN2CCN(C)CC2)cc1)S(C)(=O)=O	22934968	FVJNYTQLATVJBD-UHFFFAOYSA-N	458.628	2.329	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc4oc(=O)ccc4c3)CC2=O)cc1	36364982	BTBNRJASLBUJBI-HNNXBMFYSA-N	455.492	2.035	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc(N2CCOCC2)cc1	36379771	IDPYJDMTZIARRJ-UHFFFAOYSA-N	479.002	2.122	0	40	JEAB	
CCn1cc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4C)cnc32)c(=O)c2ccc(C)nc21	36660481	KEGNTKQCAYWTSI-UHFFFAOYSA-N	497.559	2.418	0	40	JEAB	
COc1ccc(-c2cc3c4nn(CC(=O)Nc5cc(OC)cc(OC)c5)c(=O)n4ccn3n2)cc1	38487549	NWZLNPJLIIQFQH-UHFFFAOYSA-N	474.477	2.475	0	40	JEAB	
COc1ccc(N(CC(=O)NCC(F)(F)F)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	49574642	GOWZSVVTAFYFHD-UHFFFAOYSA-N	460.430	2.340	0	40	JEAB	
CCN1CCN(CCCNC(=O)C(=O)Nc2ccccc2N2CCc3sccc3C2)CC1	69413675	IPDAJRFKPBIOOO-UHFFFAOYSA-N	455.628	2.393	0	40	JEAB	
COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(NC(=O)c4ccc(F)cc4)CC3)C2=O)cc1	100219415	HHGKDXIAEWRMIU-HXUWFJFHSA-N	453.470	2.139	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(S(N)(=O)=O)ccc21	100877431	SXOZOAWWHQKZRK-UZYVYHOESA-N	498.380	2.417	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223076700	KOYIJBKMPQRDNT-OAQYLSRUSA-N	461.584	2.323	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224660622	UJOLTPRIAGOTQG-MRXNPFEDSA-N	493.557	2.262	0	40	JEAB	
CNC(=O)[C@H]1CN(C(=O)C2(C)CCN(C(=O)c3ccccc3)CC2)CCN1Cc1ccccc1	257227628	FQEQPCRISICMND-HSZRJFAPSA-N	462.594	2.388	0	40	JEAB	
C[C@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)OCCO2	260843567	ZRDGWKNCOWTYBI-GJZGRUSLSA-N	462.524	2.261	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)OC	409023156	SVSGVTMDEMECDW-WOJGMQOQSA-N	467.478	2.477	0	40	JEAB	
CCC(=O)Nc1cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)ccc1C	932567	QAUJFZSAKHWSCX-UHFFFAOYSA-N	472.571	2.402	0	40	JEAB	
COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1	2652384	ZFEXKHAHCUOTLB-UXBLZVDNSA-N	474.535	2.220	0	40	JEAB	
Cc1ccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	2656074	SSIBWBLTQQDMCY-UHFFFAOYSA-N	460.552	2.458	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4cc(OC)ccc4OC)sc3nc2=O)cc1	2704369	JLCRWZNKVXMHRO-STZFKDTASA-N	465.531	2.456	0	40	JEAB	
Cc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(F)cc2)c1	3641278	PKXHSIAHTLMJOY-HXUWFJFHSA-N	462.359	2.113	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)Nc4ccccc4C(N)=O)CC3=O)cc2)CC1	9197272	WGXTYDAXWXFLHP-QGZVFWFLSA-N	484.578	2.198	0	40	JEAB	
CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1nc(C)cs1	9328033	ZVNJQVVTVUCPTC-UHFFFAOYSA-N	460.541	2.452	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)cc1	9382025	WNJZPTVQRZLXHG-UHFFFAOYSA-N	466.498	2.413	0	40	JEAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1	9481602	ZARUONYYVKLABD-QGZVFWFLSA-N	488.635	2.394	0	40	JEAB	
C[C@@]1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)CCS(=O)(=O)C1	9491374	ALTWJULSQJJSCK-OAQYLSRUSA-N	483.011	2.394	0	40	JEAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NCc1ccccc1Cl	9519776	IWOPXHBUFPTPIW-UHFFFAOYSA-N	489.981	2.244	0	40	JEAB	
CCCN(C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9955474	AVMBXGNIDOHBPN-FQEVSTJZSA-N	477.565	2.365	0	40	JEAB	
CSc1cccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2=O)c1	9986615	YOSISKLNTNQSQJ-IBGZPJMESA-N	473.620	2.436	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)O[C@H](C)C(=O)N3CCOCC3)c2)cc1	12526316	RATPJWLDDWKQIN-MRXNPFEDSA-N	462.524	2.209	0	40	JEAB	
COc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1S(=O)(=O)NC1CC1	12616045	QDABNNJRBHFAAH-UHFFFAOYSA-N	463.600	2.391	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)C2=O)cc1	13113433	GLOQQACHRSLELA-OAQYLSRUSA-N	469.563	2.144	0	40	JEAB	
COCCN(C(=O)CCC(=O)Nc1nccs1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(O)cc1	13501934	YHQPIKVXTQMZEJ-GHTZIAJQSA-N	490.582	2.079	0	40	JEAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)c2nn(CC)c(=O)c3ccccc23)c(=O)[nH]c1=O	14623276	GZYSKGBXUWIUHC-UHFFFAOYSA-N	468.558	2.342	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC	14928772	AMEJKXGJSKFTIH-AWEZNQCLSA-N	488.031	2.430	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	16022205	OFYXTSIHTCXXLE-VKDGWMQASA-N	453.926	2.340	0	40	JEAB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc(Br)s1	16050615	XOWPNMJKLIZVLL-SECBINFHSA-N	457.327	2.364	0	40	JEAB	
CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(CN4CCNC(=O)C4)nnc23)cc1	16585673	IGRFSSSBKRKFFO-UHFFFAOYSA-N	452.902	2.017	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(=O)N(CC(=O)Nc3nccs3)C2=O)cc1	16754591	UNKHNBFFVZRHLZ-ZDUSSCGKSA-N	462.509	2.351	0	40	JEAB	
CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1	20803055	ISHUXSJOCIQGRZ-XMMPIXPASA-N	477.609	2.288	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1	22259538	RCPBWNFECLSGAC-OAQYLSRUSA-N	485.606	2.469	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)c(C)n1CCc1ccc(F)cc1	22784604	LYPPONUWXQDJQO-UHFFFAOYSA-N	470.589	2.146	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	24602235	DNQGEFHYOLHRMU-UCFODXPJSA-N	463.003	2.238	0	40	JEAB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc21	26112806	SCUKRXGDAHXCQZ-HXUWFJFHSA-N	479.580	2.027	0	40	JEAB	
O=C1N[C@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)CS[C@H]1Cc1ccccc1F	30015591	XCWKYHYTNHTCJG-VXKWHMMOSA-N	457.571	2.117	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	32658527	DRVWUBKPZHNRTH-KRWDZBQOSA-N	465.597	2.285	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)n1	38755145	NGJBVTKHFXXIOK-UHFFFAOYSA-N	493.542	2.130	0	40	JEAB	
CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]12	104843143	JVUFOSHMFTXIFF-JLPWOHBFSA-N	465.531	2.136	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222561475	JSPKEJZIOADLKC-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223564755	BKOAUXWKMDHEDM-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
CCn1c(=O)oc2cc(NC(=O)CN3CC[C@@H]4[C@@H](c5ccccc5)N(C)C[C@]4(NC(C)=O)C3)ccc21	257275308	NOVKGSWUKRVRAT-RMXYQJDTSA-N	491.592	2.436	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1	408562002	WUHQKODMZVFMHO-GOSISDBHSA-N	462.568	2.472	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1	408595538	QRHKZYXVECZTEU-UHFFFAOYSA-N	467.931	2.337	0	40	JEAB	
Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1	408615895	UHKIHIUSECEHIF-IBGZPJMESA-N	450.539	2.049	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1cc(C)cc(C)c1	408625927	XLQCASBFPRCXTH-UHFFFAOYSA-N	475.611	2.264	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN(c3cccc(Br)c3)S(C)(=O)=O)ccc21	408630985	YVFAEVRYXASOML-UHFFFAOYSA-N	467.345	2.044	0	40	JEAB	
COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1	408693278	MIEWASZYVZINKP-UHFFFAOYSA-N	468.915	2.408	0	40	JEAB	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604406147	XGBXEBZXSUSOQJ-MRXNPFEDSA-N	455.467	2.260	0	40	JEAB	biogenic
CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)OCO2	1351269	JOGPQMJHUMNEKT-UHFFFAOYSA-N	452.510	2.203	0	40	JEAB	
COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N1CCOCC1	3288106	IVJMDIDPTWABLC-UHFFFAOYSA-N	458.854	2.165	0	40	JEAB	
CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21	3309944	YIVQLMXGUHZSOG-SFHVURJKSA-N	455.536	2.375	0	40	JEAB	
O=C(CCc1n[nH]c(=S)[nH]c1=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1	8724848	MCZRODIOOAACCJ-UHFFFAOYSA-N	491.639	2.341	0	40	JEAB	
COc1ccc(N2CCn3c2nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c3=O)cc1	8849180	RFUQJXYGIDCOAB-UHFFFAOYSA-N	461.400	2.223	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1	9337038	NPJTWPYPPSALHV-UHFFFAOYSA-N	460.562	2.150	0	40	JEAB	
Cc1nn(-c2ccccc2)c(Nc2ncc(Cl)cc2Cl)c1C1(O)C(=O)NC(=O)NC1=O	9440788	XTXUOGLJZZSFSU-UHFFFAOYSA-N	461.265	2.180	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)CSc2nc(C3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1	9517446	VLSQKKLCXWTQBT-UHFFFAOYSA-N	482.566	2.374	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)C1=O	9637804	WHVXGOJRUGZZOE-JOCHJYFZSA-N	463.523	2.266	0	40	JEAB	
COc1cccc([C@]2(C)NC(=O)N([C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1	9780613	RXJWFQNESPXGGA-FYSMJZIKSA-N	452.511	2.326	0	40	JEAB	
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2[nH]1	9861620	CYCQQZFDCSHUIP-UHFFFAOYSA-N	450.542	2.222	0	40	JEAB	
COc1ccc(OC)c2sc(N3CCN(C(=O)CS(=O)(=O)c4ccccc4)CC3)nc12	10166341	GTIPZZWFCKUGRT-UHFFFAOYSA-N	461.565	2.436	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O)c1ccc(Cl)cc1	12548221	OMMIIVMDHGHCNG-JOCHJYFZSA-N	463.925	2.351	0	40	JEAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Cc3ccccc3)CC2)cc1	12973830	XSPLCWPRHLPPMX-UHFFFAOYSA-N	492.601	2.321	0	40	JEAB	
CN(C)c1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	13073175	FVFRDVVZTGWVAN-UHFFFAOYSA-N	454.955	2.490	0	40	JEAB	
CC(C)[C@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503303	CBQNLVCRSRDIEH-SIKLNZKXSA-N	465.616	2.056	0	40	JEAB	
CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	14200714	PGIVJSNEKQRMAZ-SFHVURJKSA-N	468.501	2.136	0	40	JEAB	
CCCCCc1nnc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)s1	15606223	YGDUUXYCUIMRPN-OAHLLOKOSA-N	464.569	2.309	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	16033761	BDQOOIWUMIKDSI-VGHKVXAASA-N	487.343	2.098	0	40	JEAB	
CCNS(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1OC	16681814	OAHQVBXDJSXLAS-UHFFFAOYSA-N	452.485	2.050	0	40	JEAB	
COc1ccc(OC)c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)c1	16944405	NUQGYLOHSCRCCY-UHFFFAOYSA-N	460.490	2.457	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](NC3CCN(C(=O)c4cccs4)CC3)C2=O)cc1	19890122	KHZYVRZRLADKAA-GOSISDBHSA-N	455.536	2.451	0	40	JEAB	
COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	22987844	DXAZBUUFUXIXOB-CALCHBBNSA-N	475.567	2.252	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1	23259832	ZHNONELBJDRHLP-AWEZNQCLSA-N	497.415	2.153	0	40	JEAB	
Cc1ccc([C@]2(C)NC(=O)N(CN3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)C2=O)cc1	23872967	VXVPOJUKFXOERE-QHCPKHFHSA-N	474.558	2.255	0	40	JEAB	
O=C(COC(=O)c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	25392842	BFTSJBIICVWBEO-UHFFFAOYSA-N	456.879	2.296	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)C2=NN(c3ccccc3)C(=O)[C@H](C)N2)cc1	31545289	CROSAEZZETZLPU-SJORKVTESA-N	471.583	2.233	0	40	JEAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)C1	31811738	OJTZFYYMQBKDHA-MRXNPFEDSA-N	484.534	2.203	0	40	JEAB	
Cc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C2CC2)cc1	32882743	PCQKYDDKIYFHAS-TZIWHRDSSA-N	462.593	2.342	0	40	JEAB	
Cc1cc(O)c2c(C)c(CC(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)c(=O)oc2c1	36346404	CCUCCWMRRAGNEP-UHFFFAOYSA-N	455.555	2.205	0	40	JEAB	
O=C1OCCOCCOC(=O)c2ccc(cc2)C(=O)OCCOCCOC(=O)c2ccc1cc2	39617017	BKFYUWLQRVZZCR-UHFFFAOYSA-N	472.446	2.061	0	40	JEAB	
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)OCc3ccccc3)(C(C)C)C(=O)N12	77312014	ZVXZDRXFYFSCMA-TWXAQOBRSA-N	459.543	2.189	0	40	JEAB	in-vitro
Cn1c(CN2CCSCC2)cc(=O)c(O)c1CN1CCN(C/C=C/c2ccccc2)CC1	95480814	OHEFEJUCYKIBFJ-VMPITWQZSA-N	454.640	2.471	0	40	JEAB	
COc1ccc(CN2C[C@@]3(CO[C@@H](C(=O)NCCN4CCOCC4)C3)c3ccccc32)cc1	96144514	HWPQIQALSBGIPV-RSXGOPAZSA-N	451.567	2.191	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N[C@H](C)c1ccccc1	100888560	ZSEFONQHGWMXSH-CQSZACIVSA-N	458.511	2.301	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@H]31	101174908	FEHJPMWOXRMNKA-OKVPCYSKSA-N	472.544	2.090	0	40	JEAB	
O=c1c(CN2CCSCC2)coc(O)c1CN1CCN(CCOc2ccc(F)cc2)CC1	101374683	JTLCWDXHDSASDF-UHFFFAOYSA-N	463.575	2.230	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	103012979	LIUWEQMOMCGOLE-HOTGVXAUSA-N	462.553	2.448	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3O[C@H](C)C(=O)OC)C2=O)o1	108204754	MAJWHCRGRVMSEO-DYTQJMLRSA-N	458.423	2.108	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2	222569071	RSQINMIQERTPFV-HNNXBMFYSA-N	495.985	2.388	0	40	JEAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1	222663987	CHLLUYHHAHPBJB-MRXNPFEDSA-N	483.612	2.340	0	40	JEAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC(N)=O)cc2)c(Cl)c1	222842822	KJSQVAYUFFAYTF-UHFFFAOYSA-N	453.948	2.464	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223870643	YDZXPELGWYWMMU-SFHVURJKSA-N	478.590	2.382	0	40	JEAB	
C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224094522	OMULTNGGQXBYIL-SFHVURJKSA-N	483.590	2.350	0	40	JEAB	
Cc1ccc(OCCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224462399	KNKQRUKBJPNMTA-UHFFFAOYSA-N	462.568	2.370	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCCN2c3ccccc3C[C@@H]2C)cc1OC	225147048	YHBLKCATKWOXCY-KRWDZBQOSA-N	461.584	2.282	0	40	JEAB	
Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	225531807	HMAGEOKRQOKFJH-GOSISDBHSA-N	471.579	2.472	0	40	JEAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)NCCn1ccnc1	643558031	AHRYOAQOTBYEGQ-UHFFFAOYSA-N	453.587	2.003	0	40	JEAB	
NC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)sc2c1CCCC2	3306755	YDMCCVQZSZXVTR-UHFFFAOYSA-N	467.544	2.138	0	40	JEAB	
O=C(CCc1ccccc1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	3622573	DOWVWAGVDWGDKC-JOCHJYFZSA-N	472.423	2.044	0	40	JEAB	
O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccccn2)CC1	4791618	IMJQIIJKKNMUTG-UHFFFAOYSA-N	455.518	2.290	0	40	JEAB	
O=C([C@@H]1CC(=O)N(C2CCCC2)C1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1	8824497	SHZBTAHDHUFYOX-CQSZACIVSA-N	457.955	2.103	0	40	JEAB	
Cn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(-c4ccc(NC[C@H]5CCCO5)cc4)cn23)n(C)c1=O	9015373	CDZBQMCNFIHXDK-RTBURBONSA-N	478.553	2.123	0	40	JEAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCCN1C(=O)c2ccccc2C1=O	9127971	XWBPHVWHZXSDEM-UHFFFAOYSA-N	460.464	2.023	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c1	9442505	VMYAXVMJYUZFSU-HSZRJFAPSA-N	470.551	2.049	0	40	JEAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)CSc1nc2ccccc2n1-c1ccc(OC)cc1	9444162	HFRIICSZSAHERT-IBGZPJMESA-N	468.535	2.016	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2=O)cc1	9518113	FMUUQYWEPGSNAO-UHFFFAOYSA-N	483.506	2.115	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nncn2-c2ccccc2)c(N)n(Cc2ccccc2)c1=O	9792041	XHBHLTJXEHQDDP-UHFFFAOYSA-N	462.535	2.216	0	40	JEAB	
O=C(NC1CCN(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)CC1)c1ccccc1	10781679	BKNUZNCLDKAIJD-AREMUKBSSA-N	460.534	2.191	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)C2)cc1	12795389	LOLACAYJGWRLKM-QFIPXVFZSA-N	499.633	2.375	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	12874617	SLTZBMBLVKSUKF-NARGUJOISA-N	483.908	2.134	0	40	JEAB	biogenic
COc1cc(OC)cc(C(=O)NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1	12874695	BILPAIZVCNUFGD-UHFFFAOYSA-N	461.540	2.247	0	40	JEAB	
COCCn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	13498814	FZEOVGWFIBJPOW-WMZHIEFXSA-N	498.584	2.311	0	40	JEAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1	13730973	PEBIRPHQIFZMJA-ZDUSSCGKSA-N	469.541	2.153	0	40	JEAB	
CCCCN(C(=O)[C@H]1CC(=O)N(c2cc(C)ccc2OC)C1)c1c(N)n(CCC)c(=O)[nH]c1=O	14244231	UARDZVBPHKBROW-INIZCTEOSA-N	471.558	2.032	0	40	JEAB	
CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(=O)OC)C(=O)[C@@H]2[C@@H]2CCCN21	15958154	BVXVJDXDVZXLNT-GTPNXJITSA-N	459.502	2.467	0	40	JEAB	biogenic
CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1	18776669	XYCKVSZSDXHOFT-UHFFFAOYSA-N	457.508	2.136	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C(C)(C)CC)CC1	19499588	RTZIURYALCULLD-OAQYLSRUSA-N	467.574	2.158	0	40	JEAB	
CCOc1ccc(OCC)c(S(=O)(=O)NCCNc2ccc(-n3nc(C)cc3C)nn2)c1	19924132	TULKKJIPNLKCLT-UHFFFAOYSA-N	460.560	2.467	0	40	JEAB	
CCC(=O)Nc1cc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC	20033332	UOZBTDFXQXNXDO-UHFFFAOYSA-N	481.596	2.307	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]21	20758439	KNXFSFGRVXVEOJ-ROIIBWEZSA-N	480.952	2.396	0	40	JEAB	biogenic
CC(C)NC(=O)NC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O	22202611	FQEDBLRMYNKZMY-UHFFFAOYSA-N	470.935	2.212	0	40	JEAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N1CCN(c2ccccc2)CC1	22250255	MQVPEGSXQMOIBD-UHFFFAOYSA-N	479.986	2.089	0	40	JEAB	
COc1ccc(CNC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1OC	22250499	FMZRLBXBHGWLDQ-UHFFFAOYSA-N	484.958	2.073	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1	22908929	IOPIHEICPADPHV-UHFFFAOYSA-N	458.584	2.194	0	40	JEAB	
O=C(CCc1nc(-c2ccsc2)no1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23818895	UCSRAALKIJXBEW-UHFFFAOYSA-N	456.553	2.145	0	40	JEAB	
CCN(C(=O)CSc1nncn1-c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	25899160	MKKKHDSHAWXMDY-UHFFFAOYSA-N	491.577	2.201	0	40	JEAB	
O=C1N[C@@H](CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(O)=Nc2ccccc21	31809061	JRJJFWWECUNWHP-IBGZPJMESA-N	450.495	2.240	0	40	JEAB	
COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1	34872674	SXHIWHRQHMIZCK-BBTUJRGHSA-N	490.578	2.315	0	40	JEAB	
COCCNC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1	35682960	SMZMUQMOGZTLCZ-INIZCTEOSA-N	458.540	2.151	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)CC1	40017145	RSAXCIBKUVOCCR-UHFFFAOYSA-N	485.488	2.443	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(CN3C(=O)N[C@@](C)(c4ccc(Br)s4)C3=O)nnc12	62625844	AWVGJQDOXDDOHZ-IBGZPJMESA-N	487.339	2.372	0	40	JEAB	
CSCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NC1CCCC1	80350441	UCTRXSYADAVOOK-FXAWDEMLSA-N	467.657	2.384	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)CN2CCS(=O)(=O)CC2)c1	95351784	WIQYUTRDMWMABW-UHFFFAOYSA-N	495.623	2.178	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222982601	ANNTULJTITVRBD-NRFANRHFSA-N	461.584	2.323	0	40	JEAB	
C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(S(C)(=O)=O)cc1	223853959	UEPMYFITXUBUCC-CQSZACIVSA-N	486.999	2.255	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224536201	JXHGYQMTWJYWGN-HXUWFJFHSA-N	491.610	2.413	0	40	JEAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225268638	UXSYKQKQXQFWQA-LJQANCHMSA-N	475.542	2.304	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225363837	HCQMNJHAPUQNGB-IAGOWNOFSA-N	487.578	2.172	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)cc1	408572882	AIGKBKXIXVTXPU-LJQANCHMSA-N	480.565	2.139	0	40	JEAB	
CCOc1ccccc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	408616766	BUSRTINPPKXBNO-UHFFFAOYSA-N	482.002	2.382	0	40	JEAB	
CCOc1cc(CN(C)C[C@]2(O)CCN(c3ccccn3)C2)ccc1OCCN1CCOCC1	585271451	FSSCKPDPSUTQKY-AREMUKBSSA-N	470.614	2.265	0	40	JEAB	
Cc1cc(CN2C(=O)CC3(CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n3nccc32)no1	1772596400	DMCDMZBKHAXRAC-UHFFFAOYSA-N	459.503	2.436	0	40	JEAB	
O=C(CN(CCc1ccccc1)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccco1	1337526	CDYJCCRLVFRYOS-UHFFFAOYSA-N	450.524	2.382	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)N1CCC(C(=O)OC)CC1	9134846	LXVBMRYXANFEOU-NYHFZMIOSA-N	499.564	2.306	0	40	JEAB	
O=C(CCNC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)Nc1ccc2c(c1)OCCO2	9575462	NLHOWFGMLNLWCB-UHFFFAOYSA-N	477.521	2.435	0	40	JEAB	
CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1	9726606	XAJCFKAVZOBIPM-UHFFFAOYSA-N	481.582	2.050	0	40	JEAB	
NC(=O)[C@@H]1CCCN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C1	9789145	FDNNYILDNDSSIW-MRXNPFEDSA-N	465.535	2.479	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2nnc(Cc3ccccc3)s2)cc1	9882458	NXDPLBPGDOTRCV-UHFFFAOYSA-N	459.553	2.347	0	40	JEAB	
CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	11336088	TWQUBOKSGCZVTJ-HXUWFJFHSA-N	453.580	2.380	0	40	JEAB	
COc1cc(N)c(Cl)cc1C(=O)O[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	11458723	DAJHFXPUGWIMIP-LLVKDONJSA-N	455.920	2.365	0	40	JEAB	
Cc1ccsc1CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13128026	WREJBQQYLIHIMR-UHFFFAOYSA-N	479.624	2.183	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21	13150774	RAIQXSPEUHAJBF-XMMPIXPASA-N	458.522	2.359	0	40	JEAB	
COc1ccccc1CCNC(=O)Cn1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C	14164459	XAVCTPRDLKYECU-UHFFFAOYSA-N	460.556	2.281	0	40	JEAB	
CCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1)[C@H]1CCS(=O)(=O)C1	15971924	FOJHOBQUSLDKKO-ZOBUZTSGSA-N	493.047	2.177	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC(=O)OCCCOC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	16310249	YVICYBXGWLSTEZ-UHFFFAOYSA-N	470.525	2.224	0	40	JEAB	
COc1cc(OC)c2c(C)c(CC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)oc2c1	20592090	QAIMWZGMUBOCSB-UHFFFAOYSA-N	451.523	2.443	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)C1=O	22912930	BIQMWQRVNOJVES-RUZDIDTESA-N	467.545	2.283	0	40	JEAB	
COc1ccc(NC(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1	24651122	BPICDQRVOCRJNL-UHFFFAOYSA-N	482.509	2.018	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C[C@@H](C)O1	31663412	IGSVSUPIUJVISJ-BETUJISGSA-N	451.376	2.497	0	40	JEAB	
COc1cc(CNC(=O)c2cc(S(N)(=O)=O)c(Br)s2)cc(OC)c1OC	65590367	YNRIASKZNCYANP-UHFFFAOYSA-N	465.347	2.114	0	40	JEAB	
COc1ccc(NC(=O)C2=NN(CC(=O)Nc3cc(OC)c(OC)c(OC)c3)C(=O)CC2)cc1	67336738	XSAUBIPNIGJYCN-UHFFFAOYSA-N	470.482	2.277	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCCN(c2nc3ccccc3[nH]2)CC1	70022074	AQVZMYUILFTDGR-UHFFFAOYSA-N	468.583	2.098	0	40	JEAB	
CCCCNC(=O)CN1CCN(c2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)CC1	71771696	JXQDLJVKZFWSLR-UHFFFAOYSA-N	474.631	2.053	0	40	JEAB	
CCOC(=O)C1=NO[C@@H]2[C@@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]12	100332137	BEFSELWFUMNQME-FHNLJXIHSA-N	486.834	2.290	0	40	JEAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224070251	AGGIUKHQOYTYPK-HNNXBMFYSA-N	475.542	2.302	0	40	JEAB	
O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	224507256	KACDSCQDKCYDPU-UHFFFAOYSA-N	457.596	2.374	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225024515	GGCOSVPMRNWUPC-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408936188	FTAJZQFJWBSQRS-VZZQTLFRSA-N	455.923	2.465	0	40	JEAB	
CC(=O)N1CCN(Cc2ccccc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643913295	PRTGUDTXGDNPPC-UBFVSLLYSA-N	450.620	2.301	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(F)cc3)[nH]c2=O)cc1OC	2712607	GCNKZWJSHGXPBK-UHFFFAOYSA-N	473.486	2.492	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CC[C@H]2N=C3c4ccccc4NC(=S)N3C2=O)CC1	2966823	XUPJSPHMDSEBEJ-GOSISDBHSA-N	463.563	2.492	0	40	JEAB	
COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)ccc23)cc1	9044066	MOGJMKNVKKYBEU-XMMPIXPASA-N	482.489	2.189	0	40	JEAB	biogenic
O=C(COC(=O)c1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9097300	JSXDEAQYBKBLMX-UHFFFAOYSA-N	491.541	2.242	0	40	JEAB	
O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)NC[C@@H]1CCCO1	9517965	NRHLVVVGMDUYQS-WFASDCNBSA-N	479.559	2.056	0	40	JEAB	
Cc1cc(N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)nc(C(C)C)n1	9596554	COIUUKFGBPTTIP-GOSISDBHSA-N	465.554	2.381	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1	9672022	ROPQOVCDCDEGNE-UHFFFAOYSA-N	485.591	2.444	0	40	JEAB	
CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)CC1	9764224	ZGWVOOTXCMKZFT-OAQYLSRUSA-N	495.960	2.090	0	40	JEAB	
COc1ccc(NC(=O)CNc2cc3c(cc2Cl)OCCO3)cc1S(=O)(=O)N1CCOCC1	10858516	KAEIAMKWTOAQPI-UHFFFAOYSA-N	497.957	2.191	0	40	JEAB	
O=C(NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21)c1cc2ccccc2o1	11666045	IIGDLLDDIXIHIJ-UHFFFAOYSA-N	469.509	2.119	0	40	JEAB	
Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)ccc2c3c(c(=O)oc12)CCC3	11866869	CBJUDMBHDIJUTC-NRFANRHFSA-N	492.528	2.287	0	40	JEAB	
C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C	12547647	FRXMZYKCUKGVPJ-YESZJQIVSA-N	478.615	2.477	0	40	JEAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCc1ccccc1	12563190	TYFHCZDZHOJROC-UHFFFAOYSA-N	460.600	2.282	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c(=O)[nH]c1=O	12577695	UGHXEZJOQPNGPJ-UHFFFAOYSA-N	498.559	2.416	0	40	JEAB	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	12660146	QLXOMMQGDJICAR-JTHBVZDNSA-N	494.548	2.347	0	40	JEAB	biogenic
Cn1cc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCSc4c(F)cccc43)CC2)cc1C(N)=O	12783180	WUCNSJRULCBYII-KRWDZBQOSA-N	480.587	2.017	0	40	JEAB	
O=C(CSCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)cc1	12877421	FKHVIQCLWGHBSB-UHFFFAOYSA-N	479.942	2.133	0	40	JEAB	
COC(=O)c1cc(NC(=O)COC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	13097913	MUYZELDRIKGZNC-KRWDZBQOSA-N	491.884	2.195	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	13751176	LJYWCCGTUWWGES-OOIVEFLKSA-N	497.573	2.475	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)ccc1OC	14242863	WHDMGPIJVHJWQO-HNNXBMFYSA-N	489.550	2.256	0	40	JEAB	
Cc1cc(=O)c(C(=O)N2CCN(CCN3CCCC3)CC2)nn1-c1ccccc1C(F)(F)F	22931863	PNUIAGASXLYXCV-UHFFFAOYSA-N	463.504	2.413	0	40	JEAB	
NC(=O)c1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCC4)nc3c2=O)cc1	23109001	ZXAUACTUNKHWPX-UHFFFAOYSA-N	464.507	2.451	0	40	JEAB	
O=C([C@@H]1COc2ccccc2O1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1	27748782	YSGCXYQPSURZLV-LRDDRELGSA-N	456.314	2.398	0	40	JEAB	
Cc1cccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)c1	32894927	DITLQTVOVCGQKK-HNNXBMFYSA-N	492.985	2.313	0	40	JEAB	
C[C@@]1(c2ccc(NC(=O)C[C@@H](NC(N)=O)c3cccc(Br)c3)cc2)NC(=O)NC1=O	36392791	HBSWBGVZRLELLA-QRWLVFNGSA-N	474.315	2.242	0	40	JEAB	
COc1ccnc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)CC2)n1	40151712	JPSSZUXXPKVWJO-UHFFFAOYSA-N	487.626	2.160	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc2c(c1)OCO2	44872218	OJXVGFLQLPVAPZ-UHFFFAOYSA-N	459.568	2.484	0	40	JEAB	
O=C(Nc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	59472927	JFQZHJLPGGKJCJ-JOCHJYFZSA-N	485.587	2.389	0	40	JEAB	
N#C/C(C(=O)c1ccccc1)=c1\s/c(=C\c2ccccn2)c(=O)n1Cc1ccc2c(c1)OCO2	95950376	CWCDUCDKFQTWRD-FKOVNRFSSA-N	467.506	2.468	0	40	JEAB	
COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]1[C@H]1C[C@@H]2[C@@H]2C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]12	170612499	AMHLPLJMBFYLMX-MTNXAWAYSA-N	486.571	2.391	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N([C@H](C)C(=O)O)C(=O)[C@H]23)cc1	217622094	SVYMQMPCUJNMDW-BTFRLTRRSA-N	486.571	2.391	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3)cc2)cc1N1C(=O)CCC1=O	224518601	YNKZNHRTGZZYPI-UHFFFAOYSA-N	457.552	2.423	0	40	JEAB	
CCOC(=O)C1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)CC1	225797804	LQEKSDWEMHULIX-UHFFFAOYSA-N	458.949	2.408	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)cc1	225850961	QKKKKHIKWZKIAT-UHFFFAOYSA-N	481.621	2.314	0	40	JEAB	
COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O	238808795	BMLIIPOXVWESJG-RDPOSMGASA-N	482.441	2.405	0	40	JEAB	endogenous,in-man
C[C@H](C(=O)OCCOCC(=O)OCCOCC(=O)O)c1ccc(C(=O)c2ccccc2)s1	252078526	DVUTYOJNBAHLCB-HNNXBMFYSA-N	464.492	2.287	0	40	JEAB	
Cn1nccc1C(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257285479	PHGIMSNZVVQRPR-JXFKEZNVSA-N	491.386	2.341	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)c[nH]c2c1	263585298	HCNSAQHEJBVFLS-KAEOHJDDSA-N	478.505	2.378	0	40	JEAB	biogenic
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCC	408549176	QILDSHXBILXCGK-KPKJPENVSA-N	474.251	2.154	0	40	JEAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1	408597300	YMMIZKOYJIBQKK-UHFFFAOYSA-N	491.547	2.161	0	40	JEAB	
CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C1=O	409211778	KCDXMSVHSUCODR-VUFYJBQKSA-N	492.550	2.311	0	40	JEAB	
O=C(N[C@H]1CO[C@@H](CN2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O)c1cccs1	514289114	OWCZNKLSULXVEF-JENIJYKNSA-N	455.502	2.447	0	40	JEAB	biogenic,in-vitro
COc1ccc(NC(=O)C[C@@H](c2ccsc2)n2cnnn2)cc1N1CCCCS1(=O)=O	604418945	XZXCOYVAHAPAEW-INIZCTEOSA-N	462.557	2.291	0	40	JEAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)N1CCC(C(N)=O)CC1	2216888	CWHZXTRYYURTCJ-SNVBAGLBSA-N	451.321	2.241	0	40	JEAB	
CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1	8678196	KLJVBWUJTDNDMS-JOCHJYFZSA-N	486.594	2.455	0	40	JEAB	
O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	8790769	PNCPJPIDFFSVIQ-ZHNFZGJGSA-N	467.909	2.168	0	40	JEAB	biogenic
O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	8849216	DGQYAAJFAKYZSR-UHFFFAOYSA-N	465.457	2.433	0	40	JEAB	
C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	8877099	UNGCEJSVJOZWDC-HNNXBMFYSA-N	478.954	2.496	0	40	JEAB	
CS(=O)(=O)c1cccc2sc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc12	8966929	OJCDEPRIUHDHEJ-UHFFFAOYSA-N	455.558	2.350	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@](C)(Cc4ccccc4OC)C3=O)ccc21	9223602	FXTZJHUBILNRGK-XMMPIXPASA-N	485.562	2.143	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCC(=O)Nc1ccc(F)c(F)c1	9365244	BDWJBDBYENOMCV-UHFFFAOYSA-N	451.495	2.267	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)N2CCN(c3ccccc3O)CC2)cc1	9373243	KHRVHOHQEPZUGT-UHFFFAOYSA-N	476.624	2.260	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@@H]2COc3ccccc3O2)c1	9373659	HRBLYCXQLIWOSA-QFIPXVFZSA-N	475.567	2.332	0	40	JEAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(O)=N3)CC1	12323328	SOWZNUBYYYBPFV-CYBMUJFWSA-N	479.324	2.492	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc4c(c3)NC(=O)[C@H]3CCCN43)CC2)cc1	12528316	DNQVIOJNCNLERP-JOCHJYFZSA-N	468.579	2.453	0	40	JEAB	
COc1cc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc(OC)c1OC	12549112	ZWRCRURCBNZICB-NTEUORMPSA-N	475.567	2.269	0	40	JEAB	
O=C(CSc1ccc2c(c1)OCCO2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12927578	WSVOTONLDZQWTJ-NRFANRHFSA-N	456.520	2.061	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cccc(I)c1	12941519	PGEPABBJAWIJKI-UHFFFAOYSA-N	492.360	2.304	0	40	JEAB	
Cc1nc2c3ccccc3nc(SCC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)n2n1	13230639	UKPTZHAGKVBNDQ-LBPRGKRZSA-N	468.564	2.303	0	40	JEAB	
CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13499407	DDWQJYFTXJHBNT-PZJWPPBQSA-N	498.584	2.191	0	40	JEAB	
COc1ccc([C@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N(C)C)cc1	14121894	FVQVJNGDNCPBCH-UXHICEINSA-N	456.568	2.028	0	40	JEAB	
Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	15956671	HUNPJPIHFBDLNE-WKVINZIJSA-N	480.952	2.143	0	40	JEAB	biogenic
COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2C)c1	17135969	WBORYZZAIINMAC-UHFFFAOYSA-N	478.534	2.283	0	40	JEAB	
Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1	20152727	RBHPFLDDMUPOLG-UHFFFAOYSA-N	460.490	2.410	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccc4ccccc43)cc2)CC1	25045185	RVLKYCBOURFXTQ-UHFFFAOYSA-N	468.579	2.314	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)Cn2c(=O)/c(=C/c3ccc4c(c3)OCCO4)s/c2=C/C(=O)C(C)(C)C)C1	34704851	SNVYIMVUILMZAN-IOOGXXSBSA-N	498.645	2.410	0	40	JEAB	
C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)C(=O)O	37019015	ZNTHUISRNANETC-HHQWOOOKSA-N	463.537	2.423	0	40	JEAB	
Cc1cccc(Cn2c(N3CCN(Cc4ccccc4C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	56952636	QLMLMMJEUIINME-UHFFFAOYSA-N	458.566	2.411	0	40	JEAB	
COC(=O)c1cc(C)sc1N1C(=O)[C@@H]2CN[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	101128656	KSVQAJLAFJINBI-STYXZAMGSA-N	490.335	2.162	0	40	JEAB	
CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2CCCN21	104839625	CLWQBSBRNHEKIC-CXLKWVGHSA-N	459.502	2.405	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223654127	WTUZISFHIUHPJI-SFHVURJKSA-N	491.610	2.332	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)c1	225012175	WNGJZIZEKSSNJC-UHFFFAOYSA-N	478.523	2.453	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)c3cscn3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	257248376	JDJWCJSEQRFQQG-SPVWCITHSA-N	459.612	2.410	0	40	JEAB	
COc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)cc1OC	408622067	UBRSEXNWMXSRDM-UHFFFAOYSA-N	461.584	2.435	0	40	JEAB	
CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O	409209469	BUYXGRVHOXBMNX-QGOAFFKASA-N	462.524	2.304	0	40	JEAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)C1CCC1)CC2=O)N1CCOCC1	958317756	KLOJXKXHEWSVRL-GOTSBHOMSA-N	495.620	2.478	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1cccs1	635341	LOLQCNHOCASSDY-QMJOVRGKSA-N	456.545	2.487	0	40	JEAB	
O=C(OCC(=O)N1CCCCCC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	3265815	XTMNBYKSIHPNNB-UHFFFAOYSA-N	489.388	2.029	0	40	JEAB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NS(=O)(=O)Cc5ccccc5)CO[C@H]34)n2)cc1	5413225	XZANQSAWLQRRSU-MYDTUXCISA-N	482.562	2.219	0	40	JEAB	biogenic,in-vitro
CCSC(COC(C)=O)(SCC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	5699626	QSLUARNVKMBYJK-QYZOEREBSA-N	496.600	2.110	0	40	JEAB	
O=c1c2c(n(-c3ccccc3)c(=S)n1-c1ccccc1)Nn1c(Cn3cnnn3)nnc1S2	8782794	NDKNZZDWSYHEQQ-UHFFFAOYSA-N	474.535	2.324	0	40	JEAB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)n1	8868662	FPQNUVDRSIXESD-HNNXBMFYSA-N	471.988	2.062	0	40	JEAB	
CCN(C(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(C)cc2)c1C)[C@H]1CCS(=O)(=O)C1	9545912	ODMASTLZRBZMER-ZJVMWOEPSA-N	473.595	2.449	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)[C@@H](C)O)cc1	9724172	BAQAXVUZRHPDON-DNVCBOLYSA-N	490.500	2.429	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O	9949412	CLGHPKPIDGHUIH-HSZRJFAPSA-N	492.598	2.307	0	40	JEAB	
Cc1ccc(C)c(N([C@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)c1	10434003	SMZSZQRINSWSQY-MRXNPFEDSA-N	453.586	2.492	0	40	JEAB	
O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccncc1)NCCc1ccccc1	12376302	FPSXSVABIAAVFU-OAQYLSRUSA-N	473.558	2.478	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)c1	12409212	RNPYECOLZAOBEK-QGZVFWFLSA-N	475.505	2.414	0	40	JEAB	
O=c1c2ccccc2cnn1CN1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	12924504	XALRTDSXZCEOMZ-UHFFFAOYSA-N	468.457	2.259	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O	13055709	YINFZCVFQUPPAL-QMHKHESXSA-N	492.598	2.309	0	40	JEAB	
O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NC(=O)Nc1ccccc1F	13117639	GYSJPYQXNMHYKX-UHFFFAOYSA-N	484.919	2.495	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccco2)cc1	13503035	WZCVQANGWHABKG-UHFFFAOYSA-N	489.525	2.051	0	40	JEAB	
O=C(CSc1ncccc1C(=O)N1CCN(C(=O)C2CC2)CC1)Nc1ccc2c(c1)OCO2	14170891	KJGNSZYEMUAOGW-UHFFFAOYSA-N	468.535	2.236	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)CC2)cc1	15718547	OTXIMLOIMUOMBK-UHFFFAOYSA-N	491.635	2.235	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)ccc1OC	18453299	WSLRQZOEDYKMPG-GFCCVEGCSA-N	483.568	2.070	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCCCOc3ccc(F)cc3)c2)CC1	21281741	RAIUKRGAMVLAEW-UHFFFAOYSA-N	464.515	2.304	0	40	JEAB	
CCOC(=O)Nc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1	22739587	YAXQIQXYEJLDKF-UHFFFAOYSA-N	463.512	2.293	0	40	JEAB	
Cc1ccccc1Cn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	22922337	SLAQSPGUWQHAMO-UHFFFAOYSA-N	458.566	2.098	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	32658526	DRVWUBKPZHNRTH-QGZVFWFLSA-N	465.597	2.285	0	40	JEAB	
CCN1CCC(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1	35334286	SCFGIOQSOZXALA-UHFFFAOYSA-N	496.983	2.266	0	40	JEAB	
O=C(c1ccccc1Cl)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1	49581204	HMAGQWRDGXPYBA-INIZCTEOSA-N	469.925	2.449	0	40	JEAB	
O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NCc1ccc(F)cc1	58172523	WNGTUMPDTYLIFQ-UHFFFAOYSA-N	455.921	2.463	0	40	JEAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222707353	VDLYMFYKIHXSFN-OFNKIYASSA-N	487.622	2.161	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223881339	HLKYOIDAORVMBU-INIZCTEOSA-N	475.542	2.304	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	224021117	VOXQBMQEKYJEBZ-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
CCOc1ccc(CNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	225229361	HWTGQUUBCNWLAL-UHFFFAOYSA-N	462.568	2.364	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225404140	BLQLIZKBKXZDSX-HNNXBMFYSA-N	484.981	2.255	0	40	JEAB	
CN([C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1)S(C)(=O)=O	260763827	HAURGVUXFZDZNU-IBGZPJMESA-N	451.570	2.042	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N[C@@H]1c1ccc2c(c1)OCO2	408732380	QJOAMXUDNLLPQO-JZRHZWBPSA-N	492.509	2.365	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@](NC(=O)c3ccc(OC)c(OC)c3)(C(F)(F)F)C2=O)cc1	2211329	XWVYTDWVBPYILL-FQEVSTJZSA-N	467.400	2.453	0	40	JEAB	
Cc1c(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCCC(=O)O)c(=O)oc2cc(O)ccc12	8791128	MDWDOBWKHDAFML-IBGZPJMESA-N	486.908	2.321	0	40	JEAB	biogenic
O=C(COC(=O)c1ccc2ccccc2n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9335221	LZKICWGUCZHEOB-UHFFFAOYSA-N	455.492	2.051	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)cc1	9349104	RWYVHNPQVHHWLX-UHFFFAOYSA-N	483.612	2.423	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C1=O)CC2	9499196	BSQWKLYCLQKQAC-FQEVSTJZSA-N	462.506	2.233	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1S(=O)(=O)N1CCOCC1	9831905	WCLIEOLSXVWIMU-UHFFFAOYSA-N	465.601	2.065	0	40	JEAB	
CCn1c(SCC(=O)Nc2cc(C)no2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	12268535	UIKJCDQPLWKZOI-UHFFFAOYSA-N	465.557	2.104	0	40	JEAB	
Cc1ccc([C@@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)N2CCOCC2)o1	12622834	TVZZFDNUYSMQLL-GOSISDBHSA-N	455.964	2.052	0	40	JEAB	
COCCCN(C(=O)Cc1cccc(C(F)(F)F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	12816363	QZVMTRACMYEBPA-UHFFFAOYSA-N	456.465	2.406	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@H]3CN(CC(C)C)CCO3)CC2)c(C)c1	12821853	UCYLIRKYBBOUCA-QFIPXVFZSA-N	465.660	2.486	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503330	OYBWUKVSCXBGPO-URXFXBBRSA-N	487.622	2.314	0	40	JEAB	
COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13508573	XHGRCEKPYQWWCJ-QHCPKHFHSA-N	477.477	2.290	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccco2)oc1NCCN1CCOCC1	13692390	FRWFAOCCSIHBJH-UHFFFAOYSA-N	461.496	2.283	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1OC	13726897	YVOPSSTZENFADI-UHFFFAOYSA-N	454.526	2.207	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1	14232286	TZBXXTKBWTZSKB-WMZOPIPTSA-N	472.567	2.189	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	14411121	QQSKGHIJFBKVQL-UHFFFAOYSA-N	453.948	2.429	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1	20492072	GXEAAWUERZYTRD-LJQANCHMSA-N	481.958	2.272	0	40	JEAB	
Cc1c(C)n2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc2n1CCN1CCOCC1	22406090	HGTAUSXTGOZFQY-UHFFFAOYSA-N	486.576	2.300	0	40	JEAB	
CCNc1ccc(S(=O)(=O)N(C)C)cc1NCc1nnc2n(CC)c(=O)c3ccccc3n12	23057902	ULSCXLMULGCNPA-UHFFFAOYSA-N	469.571	2.358	0	40	JEAB	
C[C@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23469160	BSZJRACFZZHNPJ-CQSZACIVSA-N	478.471	2.094	0	40	JEAB	
O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23872998	NDHCHJDPDSBBEY-SFHVURJKSA-N	477.608	2.222	0	40	JEAB	
CCCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32994486	WMUKBPDRGKJVCA-UHFFFAOYSA-N	491.614	2.288	0	40	JEAB	
O=C(CN1CCN(C(=O)CNC(=O)C2CCCCC2)CC1)Nc1ccccc1C(F)(F)F	35388281	YQBDVKPPDRMSPG-UHFFFAOYSA-N	454.493	2.485	0	40	JEAB	
Cc1c(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c(=O)n(-c2ccccc2)n1C	38850206	WKVLMMJXQIFWPI-LJQANCHMSA-N	456.524	2.040	0	40	JEAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N)s3)cc2)s1	80338841	BTZHWCJDJJBOEH-UHFFFAOYSA-N	457.588	2.066	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4cccn4C)CC3)O2)cc1	96036708	ZKQIASUNMNJGMV-NRFANRHFSA-N	463.538	2.077	0	40	JEAB	
CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc2c(c1)OCCO2	136560260	BPNKLSOUIYQNCQ-MFEFFIJZSA-N	466.538	2.412	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222843748	OQCGDJIXCKYVLL-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
S=C(NCCN1CCOCC1)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1	225905020	MKZODOFEQGKAOI-UHFFFAOYSA-N	474.660	2.417	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cc1OC	408600611	BFCAYLXKEPKCAA-HNNXBMFYSA-N	450.513	2.131	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc(C(=O)OC)c1	408617025	DUKRCBPXJZFWFR-UHFFFAOYSA-N	454.888	2.318	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	408713125	LARVXQOVXCUORO-UHFFFAOYSA-N	473.551	2.293	0	40	JEAB	
CC(=O)N1CCN(Cc2cccc(OCCn3cncn3)c2)C[C@@](O)(COc2ccc(C)c(C)c2)C1	585284382	XSSKCWSTARXGIS-MHZLTWQESA-N	493.608	2.448	0	40	JEAB	
CC(=O)N1CCC2(CC=CC[C@H]3CN(C(=O)/C=C/c4ccccc4)CC[C@H]3NC(=O)CNC2=O)CC1	2037818637	AMEMZWDOKOLBDY-VHGKOZLGSA-N	492.620	2.128	0	40	JEAB	
CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	923720	WWMPYHVCWKFATD-UHFFFAOYSA-N	479.628	2.091	0	40	JEAB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)CC(C)(C)CC(=O)O)CO[C@H]34)n2)cc1	5433659	NDQJFYXALCFDIU-MOXQZVSFSA-N	470.526	2.106	0	40	JEAB	biogenic,in-vitro
O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	8650158	YWYFTYDDJGXWGG-UHFFFAOYSA-N	471.535	2.303	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1	8677352	SOIBVDRUVXYEAV-UHFFFAOYSA-N	460.537	2.033	0	40	JEAB	
O=C1CN(C(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2C2CC2)C2(CCCCC2)C(=O)N1	8937681	WSORNQKMGDZHMN-FXBPSFAMSA-N	478.578	2.331	0	40	JEAB	
CCn1cc(C(=O)NCCCCCC(=O)NCCCn2ccnc2)c(=O)c2cc3c(cc21)OCO3	9059851	IMBVHKFZBLOVDU-UHFFFAOYSA-N	481.553	2.443	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC1	9132410	RQWHVBMWMAOXRG-AWEZNQCLSA-N	472.523	2.455	0	40	JEAB	
O=C(NC[C@@H](c1ccco1)N1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9173478	MKHAUDRZFGKVRS-FQEVSTJZSA-N	489.594	2.405	0	40	JEAB	
CCCC[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cc(C)on1	9377017	COYOTQIHDBKJPF-GOSISDBHSA-N	465.528	2.358	0	40	JEAB	
COc1cc(/C=C/C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cc2c1OCCO2	9580805	GKZOFCYGYZMSRC-XYXUZSOXSA-N	466.490	2.133	0	40	JEAB	
CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2cc(S(N)(=O)=O)ccc21	12547638	UGWXVMIWRBDLQJ-UHFFFAOYSA-N	479.609	2.084	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3cccc(SC)c3)C2)CC1	12962335	DVVZQXBYWMXRAM-NVXWUHKLSA-N	462.568	2.495	0	40	JEAB	
COc1ccc2c(C)c(CCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C)C(=O)O)c(=O)oc2c1C	15959488	OGRITVGLKTWOGX-PBHICJAKSA-N	478.567	2.178	0	40	JEAB	biogenic
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccc(C)cc1	20674655	KJSNGIAZEOCWAG-GOTSBHOMSA-N	478.549	2.248	0	40	JEAB	
CCCn1c(SCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CCC)n[nH]c1=O	21102360	HPAOICJHGVNDHY-UHFFFAOYSA-N	480.616	2.054	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1CCN(c2ccc(O)cc2)CC1	21323873	CHUBNPHYFNPRJF-UHFFFAOYSA-N	461.360	2.340	0	40	JEAB	
CC(C)OC(=O)C[C@@H](NC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O)c1ccccc1Cl	22311576	NMTUWHKVKNMJLM-GOSISDBHSA-N	470.913	2.348	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)N(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	22925063	BMIUZUYFLNNPRW-HXUWFJFHSA-N	477.652	2.090	0	40	JEAB	
COCCCN(C(=O)c1cc2ccc(F)cc2nc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32857602	QXRJBVDDVCAXIX-UHFFFAOYSA-N	457.506	2.454	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222435757	OXLUAKVUNPJMRW-MRXNPFEDSA-N	451.976	2.432	0	40	JEAB	
COc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1S(=O)(=O)N1CCOCC1	226045461	RWOUVESPIOZIRY-UHFFFAOYSA-N	484.534	2.027	0	40	JEAB	
CC(C)n1cnc2cc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3ccc(N)nc3=O)CO4)ccc21	257210474	BUTXGWDYEZJLMW-HYBUGGRVSA-N	480.569	2.144	0	40	JEAB	
CC(C)[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN([C@@H](C)C(=O)NC2CCCC2)CC1	505361271	DUOFJBWDVYMCQM-AVRDEDQJSA-N	475.609	2.241	0	40	JEAB	
COc1cc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OCCN(C)C	585273868	SMPWFWSIMVYXNP-MHZLTWQESA-N	468.642	2.395	0	40	JEAB	
O=C1NCCN1CCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1	585274686	YHAIIIJOKKYIJK-XMMPIXPASA-N	475.973	2.386	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)c(C)c4)C3)CC2)c1	585287633	PSXSBHRMVRBMGN-AHWVRZQESA-N	474.573	2.351	0	40	JEAB	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(Cl)cc1	9112450	ZQOLWWMKAMDGRN-GOSISDBHSA-N	493.434	2.434	0	40	JEAB	
CCCN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)CC(=O)Nc1ccc(F)c(F)c1F	9491842	BCUTVSLEXUTQMU-UHFFFAOYSA-N	458.462	2.041	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC	9585227	OKHSVEFMLCPLGD-IBGZPJMESA-N	475.611	2.414	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1	9670522	XWLGPCIJPDMKTG-UHFFFAOYSA-N	466.384	2.493	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2ccccn2)c(C)c1	9715280	YPFIBWHPBSZCEY-OAQYLSRUSA-N	472.611	2.373	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccccc5C)CC4)ncnc32)cc1	9850292	SLWPXFUYDZWEQO-UHFFFAOYSA-N	459.510	2.255	0	40	JEAB	
O=C1CCCN1Cc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	9911940	VWCOLTVNEYXIJN-UHFFFAOYSA-N	459.543	2.485	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)cc1Cl	11866596	CUGDMEWLFWXDBB-MRXNPFEDSA-N	477.970	2.235	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccs2)S(=O)(=O)c2ccc(C)cc2)CC1	12374391	GMJYRPJOIIMPDR-OAQYLSRUSA-N	477.608	2.057	0	40	JEAB	
Cn1cccc1[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	12795103	VNDUOFHUJOIFCZ-QHCPKHFHSA-N	456.612	2.184	0	40	JEAB	
C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1[C@H](C)CCC[C@H]1C	13103073	RLBJMXHHBOVXJW-MTNOOBJLSA-N	480.583	2.332	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)cc1	13689327	SQABBDRWNUVNIY-UHFFFAOYSA-N	454.526	2.207	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccc(F)cc2N1	14076080	OLSHZJKAYQRRNN-HNNXBMFYSA-N	451.907	2.438	0	40	JEAB	
O=C(CCC(=O)c1cccs1)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1	14200515	SSBAYNIPJMXBIK-UHFFFAOYSA-N	465.597	2.350	0	40	JEAB	
COc1ccc(CC(=O)N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)c(OC)c1OC	14201027	DIMLRAMUALSHPY-HXUWFJFHSA-N	461.946	2.279	0	40	JEAB	
O=S(=O)(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc2c(c1)OCCO2	14208078	VGOWEEOMLGVHTE-UHFFFAOYSA-N	452.554	2.111	0	40	JEAB	
O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2nnc3ccccn23)cc1	14246524	IDSHURHDGKXLKG-KRWDZBQOSA-N	477.550	2.082	0	40	JEAB	
CCCCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	14413018	TWRKPRSRJJVIBV-OAQYLSRUSA-N	479.624	2.057	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)NCc1ccccc1Cl	17177714	VHEKHUADTKQEAE-UHFFFAOYSA-N	478.892	2.305	0	40	JEAB	
COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N3CCN(c4ccccc4F)CC3)C2=O)cc1	19186301	VIIRPYRNEODSCV-VWLOTQADSA-N	468.529	2.426	0	40	JEAB	
CC(C)CN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1	22405568	WQVCXXXQXZIOCX-GOSISDBHSA-N	492.667	2.226	0	40	JEAB	
O=C(CN1CCN(C[C@H]2CCCO2)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	22780075	BNPZGJRXWWZFNB-LJQANCHMSA-N	466.538	2.403	0	40	JEAB	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C/C=C/c2ccccc2)CC1	22924336	COCOQEUBKZEMCY-OUZREKFBSA-N	498.649	2.366	0	40	JEAB	
O=C(CN1CCN(CCn2nc3ccccn3c2=O)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1	22933418	IDGFCKFTWWVBLV-UHFFFAOYSA-N	482.894	2.425	0	40	JEAB	
O=S(=O)(c1ccc(F)cc1)N1CCN(C[C@@H](O)COc2cccc(Br)c2)CC1	23388697	OPHVPGDGVAQRRG-QGZVFWFLSA-N	473.364	2.334	0	40	JEAB	
C[C@H](OC(=O)CN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(Br)cc1F	23674692	JCQPOZCSZNTAAI-JTQLQIEISA-N	456.268	2.323	0	40	JEAB	
C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC1)C2=O	23717439	DHYNXDMDLVIUNA-XDHUDOTRSA-N	484.988	2.466	0	40	JEAB	
O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CCOCCO)CC1	32094714	WGWGOQPNBARKQT-XMMPIXPASA-N	453.539	2.499	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@H](C)[C@@H]4[C@]34C=C[C@H]2O4)cc1	35485203	DHDLGDJICXZNAK-MSTZJJHXSA-N	462.502	2.405	0	40	JEAB	biogenic
CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCN(Cc3ccccc3)CC2)cc1	36596934	KQEAUQQNIUJAOS-DHIUTWEWSA-N	462.637	2.006	0	40	JEAB	
CCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1cc(F)ccc1OC	39986384	RTGSPWAWZWAZOD-UHFFFAOYSA-N	482.486	2.057	0	40	JEAB	
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc(OC)c1OC	40388867	AJJOVVXGKYQDKS-JSGCOSHPSA-N	471.514	2.097	0	40	JEAB	
O=C(CCN1C(=O)NC2(CCCCC2)C1=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1	58158384	MNSXYQNSSDTSQG-UHFFFAOYSA-N	472.977	2.277	0	40	JEAB	
Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1	69924607	VIUAOXQAMLTDNP-RTBURBONSA-N	499.559	2.213	0	40	JEAB	
O=c1nc2n(c(O)c1[C@H](c1ccc(O)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2	100724412	GNMKEDNCLCILAB-CYBMUJFWSA-N	472.548	2.089	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222842868	ULHCYNPVDVGHIM-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222891685	XCUGZPNUJYPRGK-INIZCTEOSA-N	482.002	2.320	0	40	JEAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)cc1	222943852	WPAAWMQDVVSCPP-QGZVFWFLSA-N	461.584	2.089	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224031852	XNMJNDPBEDQTQH-QGZVFWFLSA-N	489.594	2.217	0	40	JEAB	
CC[C@H](Oc1ccc(C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224480200	FBDUCXNSMCCVKY-QFIPXVFZSA-N	462.568	2.369	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc2c1CC[C@@H](C)C2	230087856	KJPJQVBIBXQECH-MGPQQGTHSA-N	476.551	2.316	0	40	JEAB	
O=C1CCCN1CCOc1ccc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1	257307372	SYIOBKXTPGWMEC-MUUNZHRXSA-N	478.637	2.447	0	40	JEAB	
CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC	408695227	OJZXYNNNQWAKAP-UHFFFAOYSA-N	470.569	2.306	0	40	JEAB	
O=C(COc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1)N1CCOCC1	585271418	YNRGBTZRYXLKIK-UHFFFAOYSA-N	458.530	2.469	0	40	JEAB	
CC(=O)c1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1	930463	VUGLVZBYFVZWSR-UHFFFAOYSA-N	477.546	2.415	0	40	JEAB	
NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F	3346821	MKTLKKSQGBOJFE-JTQLQIEISA-N	491.344	2.067	0	40	JEAB	aggregator
Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1	3499849	BNUWBNKEDVXNQY-UHFFFAOYSA-N	450.495	2.283	0	40	JEAB	
COc1cc(C(=O)Nc2nnc(SCC(=O)NC[C@H]3CCCO3)s2)cc(OC)c1OC	8822351	XALMQVKEVWZMNB-GFCCVEGCSA-N	468.557	2.204	0	40	JEAB	
COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1OC	8916674	NQNNGUFBSHOBPH-VZUCSPMQSA-N	463.537	2.055	0	40	JEAB	
CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2[C@@H]1CCS(=O)(=O)C1	8917221	XHMTUXUAVQGRIQ-SGANQWHYSA-N	478.526	2.436	0	40	JEAB	
Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CCN2CCCC2=O)n3C)c(=O)c2ccccc12	9418619	VCSWGINQYLFMHO-UHFFFAOYSA-N	458.522	2.395	0	40	JEAB	
Cc1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1S(=O)(=O)N1CCOCC1	9492252	ZJJSGAWZVGDEAB-UHFFFAOYSA-N	459.524	2.343	0	40	JEAB	
O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9494447	PWHJNVPNLBLNFK-UHFFFAOYSA-N	451.504	2.281	0	40	JEAB	
CCN(C(=O)COC(=O)c1cccc(OCc2c(C)noc2C)c1)[C@@H]1CCS(=O)(=O)C1	9511248	ZOKYJWDIDPZVRY-QGZVFWFLSA-N	450.513	2.063	0	40	JEAB	
Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1	9519739	DNIWQEVLBIMSBT-UHFFFAOYSA-N	455.536	2.221	0	40	JEAB	
O=C(COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)NC(=O)NC1CCCC1	9961694	XIARGTABOXKUBI-AQTBWJFISA-N	450.455	2.243	0	40	JEAB	
Cc1cc(/C=C/C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c(C)n1-c1ccnn1C(C)C	12796158	BYPJEKVUPHTTMC-YAQIIAKESA-N	459.616	2.216	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13509307	RHXLSBVPKBMDHD-XMMPIXPASA-N	488.504	2.092	0	40	JEAB	
COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)c1OC	13565536	JHIKYFVKCVYVBM-QFIPXVFZSA-N	467.566	2.480	0	40	JEAB	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1	14099802	MLLACSVLYDPWTC-UHFFFAOYSA-N	455.524	2.133	0	40	JEAB	
O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	15932130	RNJVYENFFSZJLR-UHFFFAOYSA-N	494.495	2.408	0	40	JEAB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl	16045592	ZJGVBYSUDOYTRA-NXEZZACHSA-N	471.322	2.386	0	40	JEAB	
CC[C@H](NC[C@@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)O	16839605	YGAXWDVMVNJVFG-APWZRJJASA-N	456.948	2.358	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)NC(C)C)c1	20038221	DHFWDKJOETYDMO-UHFFFAOYSA-N	499.611	2.330	0	40	JEAB	
O=C1C[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(nc(N3CCOCC3)[nH]c2=O)N1	22610490	BJEIPPQVTDLUMZ-SNVBAGLBSA-N	471.823	2.343	0	40	JEAB	
CC(C)(CNS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1)N1CCOCC1	25573445	SETKMXKNEWZKPB-UHFFFAOYSA-N	489.594	2.489	0	40	JEAB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)c2)CCN1	32760230	RREGUOYSSINKJL-UHFFFAOYSA-N	465.934	2.404	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCc1ccc2c(c1)OCO2	36405707	QFAUUSBAMHJBPM-UHFFFAOYSA-N	467.547	2.191	0	40	JEAB	
O=C(N=c1[nH]c2ccccc2[nH]1)[C@H]1CCCN(C(=O)[C@H]2CS[C@@H]3c4ccccc4C(=O)N23)C1	36569692	OAHGMYYGRBDOPI-LEDSTXDGSA-N	461.547	2.432	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N1CCSCC1)OCCO3	57595195	GCRZDEJJLXZTFD-QFIPXVFZSA-N	476.562	2.472	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN([C@H](C)C(=O)Nc2ccccc2C(=O)c2ccccc2)CC1	58173142	ZCVDUHYLTQZEHY-LJQANCHMSA-N	472.611	2.449	0	40	JEAB	
C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1cccnc1	209115738	SCEQACNZUBJXDW-LRYGQEGESA-N	476.574	2.127	0	40	JEAB	
C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	222817613	XITZEGWSHCSYAS-KRWDZBQOSA-N	466.003	2.307	0	40	JEAB	
CCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1	223265883	WACIHBDWBZTHMM-XMMPIXPASA-N	453.583	2.494	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1	225107311	PVTITXYNPCGKHF-CYBMUJFWSA-N	464.496	2.062	0	40	JEAB	
Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1	408655717	LVWKLVZXQXELIO-HNNXBMFYSA-N	474.311	2.433	0	40	JEAB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	409035225	JHBGWOXPEAZFQE-OWFGXHLJSA-N	492.601	2.143	0	40	JEAB	
CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)N1CCOCC1)CC2=O	514287661	WOTXSBLJHNTCNT-BQNLEMKZSA-N	498.624	2.269	0	40	JEAB	
O=C(N[C@@H](c1ccccc1)c1nn[nH]n1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	622612216	RQORRCFKMPDGSU-QFIPXVFZSA-N	474.546	2.466	0	40	JEAB	
CC(C)C(=O)Nc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1	642164326	QKHRZUAAWOUJSG-UHFFFAOYSA-N	472.567	2.419	0	40	JEAB	
CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)N3CCOCC3)C[C@H]2NC(=O)Nc2ccc(F)c(F)c2)[nH]1	2332241830	PFURLMUQIPZATK-XFHUWUJUSA-N	477.512	2.325	0	40	JEAB	
Cc1c(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)c(=O)n(-c2ccccc2)n1C	833225	LQLRMVRJDVQLGH-UHFFFAOYSA-N	458.496	2.089	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)N3CCCCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O	1361035	KXMNWFLRDFYTHO-UHFFFAOYSA-N	461.975	2.240	0	40	JEAB	
COCCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1	4092667	QVSWSKZTQQLAIF-DEOSSOPVSA-N	474.521	2.372	0	40	JEAB	
CC1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C[C@H]2CCCO2)CC1	6148940	ZVJVSEYJRFNHDP-VGSWGCGISA-N	466.542	2.286	0	40	JEAB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	8891770	QFXPKFAORWIVDZ-QHCPKHFHSA-N	488.541	2.406	0	40	JEAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)c2ccccc21	8917927	DPBPWXVZFNJJOC-JTAQYXEDSA-N	461.474	2.228	0	40	JEAB	biogenic
CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCc2ccccn2)c(=O)c2cc3c(cc21)OCO3	9060602	IILFLXZETWGWAZ-SFHVURJKSA-N	482.562	2.313	0	40	JEAB	
Cc1c(CCC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12	9340754	LHJOSHZPGJPXJT-ROUUACIJSA-N	461.536	2.352	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCc4ccccc43)[nH]c2=O)cc1	9518110	LVWSYGODTFQZMV-UHFFFAOYSA-N	451.508	2.294	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1	9583984	QHZYYAZXTDUAGG-UHFFFAOYSA-N	465.597	2.477	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1	9631244	BEGVCBDSWJTSML-IBGZPJMESA-N	460.508	2.117	0	40	JEAB	
O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1ccnn1C1CCCC1	9672423	CRNRIWJYDHCOSU-UHFFFAOYSA-N	451.574	2.145	0	40	JEAB	
CC(C)CN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1	9814552	FGZMNIYRXHSZSU-OAQYLSRUSA-N	483.590	2.154	0	40	JEAB	
CCOc1ccccc1CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC	10111050	ZGUYVMAKOWLJCC-UHFFFAOYSA-N	462.568	2.477	0	40	JEAB	
Cc1ccc(Cl)cc1N1CCN(CCn2c(C)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1	10233885	QNKXORXQXTYGAE-UHFFFAOYSA-N	484.004	2.087	0	40	JEAB	
Cc1sc2nc(COC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)[nH]c(=O)c2c1C	12796480	MAPCOXMCHXPNAN-UHFFFAOYSA-N	460.537	2.164	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@]4(CCCc5sccc54)C3=O)ccc21	13164880	FQTUUMDEOVTWOM-JOCHJYFZSA-N	473.576	2.427	0	40	JEAB	
COc1cc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)ccc1OCC(=O)N1CCOCC1	14190325	DTUVZEYSJADUAS-QGZVFWFLSA-N	465.510	2.005	0	40	JEAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1OC	20459833	HNNXWYGODUTWSP-UHFFFAOYSA-N	490.563	2.442	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1	22229335	LWPYXEDZKYTXEW-UHFFFAOYSA-N	475.567	2.191	0	40	JEAB	
Cc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)c(C)c1	22829413	BBZYCIADDIIASC-UHFFFAOYSA-N	458.628	2.252	0	40	JEAB	
COc1ccc(NC(=O)CSc2nnc([C@@H](CO)NC(=O)c3ccc(OC)cc3)n2C)cc1	34865402	ZEIVNZOUCMUSHB-GOSISDBHSA-N	471.539	2.027	0	40	JEAB	
Cn1cccc(C(=O)N2CCC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1=O	43960003	NAHLGGCLVRINOT-UHFFFAOYSA-N	457.474	2.235	0	40	JEAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N2CCSCC2)CC1	67336987	LKTWBQDLROZYLO-UHFFFAOYSA-N	493.655	2.002	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)CC3(Cn4cnnn4)CCCCC3)CC2)c(OC)c1OC	79484679	BOSXVEPVMDHZJR-UHFFFAOYSA-N	472.590	2.384	0	40	JEAB	
COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccs2)[C@H]31	170612633	GJLOWAWALOHASH-WXMQAKSMSA-N	462.574	2.144	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2c1	217542847	PZZBPKXEDYSWOH-JPMUSVJPSA-N	478.505	2.378	0	40	JEAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1	223076584	LORGFBCFJWTPKY-INIZCTEOSA-N	487.578	2.172	0	40	JEAB	
COc1ccc(N(CCCC(=O)NCCOc2ccccc2OC)S(C)(=O)=O)cc1OC	224731497	JJGYKFMZSYQTQX-UHFFFAOYSA-N	466.556	2.454	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224988858	ONTUIAYKTIUULY-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	238809276	OHDFISPWADYJIW-OUYKRPPKSA-N	694.859	2.154	0	40	JEAB	
CC(C)N1CCN(CC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)CC1	257233768	GQQORYAIYIPTGE-HSZRJFAPSA-N	493.656	2.388	0	40	JEAB	
O=C1CN(C(=O)C2CCC2)Cc2ccccc2OCC=C[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	958317870	VCQNILAPXFCTLE-WPFOTENUSA-N	495.620	2.212	0	40	JEAB	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc2c(c1)OCO2	3273585	GSDDBHFERUEETH-UHFFFAOYSA-N	460.508	2.063	0	40	JEAB	
CCCCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3428425	UMKKZKUFZNRFGW-UHFFFAOYSA-N	479.566	2.135	0	40	JEAB	
COCCN(C(=O)CSc1ccc(Br)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	3552942	TZGPPNPCRSNGDL-UHFFFAOYSA-N	485.404	2.309	0	40	JEAB	
CC[C@H](C(=O)NCc1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	4354190	KTRTVOCRCWEKDE-OAHLLOKOSA-N	459.503	2.294	0	40	JEAB	
COc1cc([C@H]2Oc3cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@@H]2CO)ccc1O	5339605	SEBFKMXJBCUCAI-HVHOJJEHSA-N	482.441	2.363	0	40	JEAB	biogenic
O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(I)c(C(=O)O)c1	8417546	WEXBMHYIMIMUDY-UHFFFAOYSA-N	450.188	2.224	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)Cc3ccco3)n2N)c1	9508693	CPJDHJOQXYUGKK-UHFFFAOYSA-N	478.600	2.033	0	40	JEAB	
C[C@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9550119	RVKMQNKAYZCURM-KRWDZBQOSA-N	472.567	2.273	0	40	JEAB	
O=C(Nc1nc(CN2CCCCC2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1	9737313	OQXPVFISVMADDE-UHFFFAOYSA-N	450.586	2.402	0	40	JEAB	
O=C(/C=C/c1ccc(F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9989025	VBMUATNAXCTITA-FPYGCLRLSA-N	475.542	2.335	0	40	JEAB	
CCn1c(C)cc(C(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C	12795226	WRVHATBKXMIDGU-QGZVFWFLSA-N	463.556	2.330	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1	12809220	RXEMMCWLEDDEBI-UHFFFAOYSA-N	450.524	2.335	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)c(=O)[nH]c1=O	12852435	SUEDJAUNWADBRV-QGZVFWFLSA-N	455.559	2.269	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	13100956	GHFTUMGACAYGFZ-UHFFFAOYSA-N	499.998	2.488	0	40	JEAB	
CCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)c2ccccc2O1	15327698	UKXUOIWTGUDDAQ-JOCHJYFZSA-N	457.552	2.468	0	40	JEAB	
COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N	16756073	JTESOOFOFKYNMO-UHFFFAOYSA-N	472.527	2.374	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1	17126798	LUAYYDRDNXDJAP-UHFFFAOYSA-N	477.539	2.246	0	40	JEAB	
C[C@H]1Cc2cc(C(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@H]3CCCO3)ccc2N1S(C)(=O)=O	20012311	OTJSXQAZENERAT-QFBILLFUSA-N	496.589	2.455	0	40	JEAB	
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc(OC)c1OC	22610250	VDRWQHKPLOGSNJ-AWEZNQCLSA-N	471.514	2.097	0	40	JEAB	
Cc1cccc2c(=O)n(CCCC(=O)NCc3cccc(S(=O)(=O)NC(C)C)c3)cnc12	23111741	CHWRIMLUYCWFQW-UHFFFAOYSA-N	456.568	2.488	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1OC	23118307	OWWGBGXJLJXWBG-UHFFFAOYSA-N	487.622	2.449	0	40	JEAB	
O=C(CCCn1cnc2ccccc2c1=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	32845854	QEPPHPBZTODYEV-UHFFFAOYSA-N	472.542	2.239	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc3c(cc2Br)OCCO3)cc1	32971664	AQANDIUQUAIVRL-LLVKDONJSA-N	498.355	2.484	0	40	JEAB	
COc1ccc(-c2nc3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1OC	34828065	ZILDVJUQJUQFBR-VCHYOVAHSA-N	455.492	2.409	0	40	JEAB	
CC[C@]1(C)NC(=O)N(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)C1=O	35306329	FYLKNRCPOPYJPL-OFNKIYASSA-N	472.567	2.465	0	40	JEAB	
COc1cccc(CNC(=O)[C@@H](C)NC(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1	36585526	AXJGSCFQCZLEGG-QGZVFWFLSA-N	463.538	2.349	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	57640403	SMKIWPIRKOVJPH-UHFFFAOYSA-N	498.565	2.359	0	40	JEAB	
COc1cc(C(=O)N[C@H](C)CC(=O)Nc2cccc(N3CCCC3)c2)cc(OC)c1OCC(N)=O	62620902	UADJWJCUICCFAT-MRXNPFEDSA-N	484.553	2.315	0	40	JEAB	
O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCCn1nc2ccccn2c1=O	65610234	NVIAAUUEUPDEBY-UHFFFAOYSA-N	475.534	2.304	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O	71328411	LLVQLPPNJXFIOU-UHFFFAOYSA-N	477.433	2.217	0	40	JEAB	
O=C(c1cccnc1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1	97122941	ZXLSURILRDGGDW-LJQANCHMSA-N	452.902	2.196	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	100207793	JSTPPTPAHRUDNT-AYFLJRIOSA-N	451.454	2.274	0	40	JEAB	
O=c1c(CN2CCCCC2)coc(O)c1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	101372674	LHOKNSLOLHFJPG-UHFFFAOYSA-N	482.002	2.491	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1	224217660	DOKDRJYBYNESKW-UHFFFAOYSA-N	495.579	2.180	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccccc1O	245229417	XHRMWFBTRXUYBH-ZBJLRPCKSA-N	486.571	2.480	0	40	JEAB	
COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC1CC1)CC2=O	253396815	FBSUSCYJPOQCDM-CJNRHSBSSA-N	455.599	2.465	0	40	JEAB	
O=C(CN1CCN(Cc2ccccc2)C[C@@H](Cc2cnccn2)C1)Nc1ccc2[nH]c(=O)[nH]c2c1	257249918	JKGGGCXZQNKICD-HXUWFJFHSA-N	471.565	2.261	0	40	JEAB	
Cc1nc2ccc(C(=O)N3CCC4(CC3)COC[C@@](C)(O)[C@H](n3cnc5c(N)ncnc53)C4)cc2[nH]1	257260015	LAZVFPXNPGOXAC-NTKDMRAZSA-N	490.568	2.228	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(F)cc1	409116745	MANQKUMXOUGKMR-LCPUNJGISA-N	477.517	2.284	0	40	JEAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)CCc3ccnn3C)CC2)C(=O)N1	643560793	IRSZQTDFQFHKGY-HXUWFJFHSA-N	495.624	2.459	0	40	JEAB	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(CC=CCc3ccccc3OCC(=O)NC2)CC1	2037791325	KOTUUNVJCJKKGI-UHFFFAOYSA-N	458.584	2.495	0	40	JEAB	
CC(C)CS(=O)(=O)N[C@@H]1CO[C@@]2(CCCN(c3ncccc3C(=O)N3CCCC3)C2)C1	2056225096	BVLQDUCZWBZAOW-AVRDEDQJSA-N	450.605	2.021	0	40	JEAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4cccc(Br)c4)sc3nc2=O)cc1	2250889	DLOHLHQMMMTQAD-BOPFTXTBSA-N	456.321	2.421	0	40	JEAB	
CCCn1nnnc1NC(=S)NC(=O)c1cc(I)ccc1Cl	2399484	OGCJQQTUAMRNFJ-UHFFFAOYSA-N	450.693	2.468	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccccc1OC(F)F	3283713	PZKOMNJOHCDDNO-UHFFFAOYSA-N	470.450	2.104	0	40	JEAB	
COc1cccc(C(=O)NCC2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1	4092955	GXODBJWILLCLPC-UHFFFAOYSA-N	473.595	2.363	0	40	JEAB	
Cn1c(SCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)nnc1-c1ccccc1	9095732	WLMROTUSVLNPQC-UHFFFAOYSA-N	486.623	2.295	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)C[C@H](NC(C)=O)c2ccccc2)sc(C(=O)NC)c1C	9384664	DBGXGHBDDBBZBF-INIZCTEOSA-N	489.550	2.342	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(C3CC3)nc21	9441526	OJZZEMCYXNCEHF-UHFFFAOYSA-N	469.523	2.237	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(Cl)cn2)CC1	9493006	DUTJTPWONOLADA-UHFFFAOYSA-N	495.941	2.104	0	40	JEAB	
O=C(NC[C@H]1CCCO1)c1cccc(N2C(=O)c3ccc(C(=O)NC[C@H]4CCCO4)cc3C2=O)c1	10060531	KICOAHMQNNSOGV-WOJBJXKFSA-N	477.517	2.305	0	40	JEAB	
COc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1S(=O)(=O)N1CCCCCC1	11544564	CQJAOKKZRLFBDR-UHFFFAOYSA-N	459.572	2.012	0	40	JEAB	
Cn1ccnc1C(=O)c1ccc(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	12548354	JDANKBHNNAXJJT-KRWDZBQOSA-N	477.546	2.451	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1	12995459	SBSVOZQLFQGGHO-BTYIYWSLSA-N	450.561	2.156	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(Cl)cc2)cc1	13502915	NMHNSSWAGWFRBM-FQEVSTJZSA-N	494.013	2.251	0	40	JEAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503310	MUCAFURMLKJJSZ-CTNGQTDRSA-N	465.616	2.200	0	40	JEAB	
COc1cc(C(=O)O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccccc1	14244555	IUNAYLSSMVOOBS-APWZRJJASA-N	461.536	2.465	0	40	JEAB	
COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)c(F)c1F	14274912	YUVMKDLWYAIPNW-UHFFFAOYSA-N	479.433	2.203	0	40	JEAB	
COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)C1	16113430	ADVPBPKLGWXAAC-YWZLYKJASA-N	460.508	2.039	0	40	JEAB	
COc1ccccc1Nc1nc(N)nc(COC(=O)CCNC(=O)CCC(=O)c2cccs2)n1	16681388	ZRTUJPJXULQYFZ-UHFFFAOYSA-N	484.538	2.480	0	40	JEAB	
O=C(CN1CCN(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)CC1)Nc1ccc(F)cc1	18346793	ZTNNDUQNQZJSRK-UHFFFAOYSA-N	474.842	2.443	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCOCC3)cc2c1	19519920	ZHYRYEGJSBUQNI-HSZRJFAPSA-N	476.537	2.392	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1OC(F)F	22436092	RYVULBAJJOTOHU-UHFFFAOYSA-N	455.483	2.308	0	40	JEAB	
CSCC[C@H](C(=O)OCC(=O)NC(=O)Nc1ccccc1F)N1C(=O)c2ccccc2C1=O	24716808	OOKSYSZXZHIXFE-QGZVFWFLSA-N	473.482	2.435	0	40	JEAB	
CC[C@@H](c1nnc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1Cc1ccccc1)N(C)C	24762679	AFBKBOWXKNANFW-ROUUACIJSA-N	465.645	2.077	0	40	JEAB	
NC(=O)c1cc(-c2csc(NC(=O)CCNS(=O)(=O)c3ccccc3Cl)n2)c[nH]1	30983708	UVAJNELWTBRNBR-UHFFFAOYSA-N	453.933	2.198	0	40	JEAB	
O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CCC(NS(=O)(=O)c2ccccc2)CC1	32889533	PHZJLGHUYADZHL-HSZRJFAPSA-N	490.601	2.352	0	40	JEAB	
C[C@H](NCC1(N2CCOCC2)CCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	33039558	NAAJBRIIBZZMGE-FQEVSTJZSA-N	478.659	2.423	0	40	JEAB	
COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccc1OC(F)(F)F)C(=O)OC	36579877	QIMBSVKKIORREB-CXAGYDPISA-N	470.404	2.070	0	40	JEAB	
Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1=O	57520733	SDIFVWGBMNTPLK-UHFFFAOYSA-N	453.446	2.414	0	40	JEAB	
CCOC(=O)/C=c1/s/c(=C\c2c(F)cccc2Cl)c(=O)n1CC(=O)N1CCC[C@H](C)C1	96794155	HXGPBELIMMLPJO-WBQXCYTNSA-N	466.962	2.133	0	40	JEAB	
CSCC[C@H]1N[C@@]2(C(=O)N(C)c3ccccc32)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@H]12	100146600	DEFJFUFALZXFTQ-MASGSYHESA-N	478.574	2.347	0	40	JEAB	
CCOc1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@H](C(=O)OC)[C@@H]3C(=O)OC)cc1	102112418	FGQXJJJYMWVDQQ-RTBURBONSA-N	450.451	2.052	0	40	JEAB	
CCOc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1	224716163	XFTYWTSUHQNCNO-IBGZPJMESA-N	475.611	2.388	0	40	JEAB	
O=C(O)[C@@H]1CC(c2ccc3c(c2)CCCC3)=NN1/C=c1\sc2nc(-c3ccncc3)nn2c1=O	256028205	YMEVFHRSVLLIHV-KYYPIKSYSA-N	472.530	2.112	0	40	JEAB	
COc1ccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260754593	QRJYSQRMVZGGDL-GOSISDBHSA-N	491.610	2.412	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)NCc3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O	1222956	PTFOVOXVLXEAPL-UHFFFAOYSA-N	467.526	2.030	0	40	JEAB	
CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NCC(=O)Nc1cccc3ccccc13)O[C@@H]1OC(C)(C)O[C@H]21	2134057	ZSWKPHGWMAWAER-VRRLNDPFSA-N	456.495	2.291	0	40	JEAB	biogenic
CCCn1c(CCC(=O)Nc2nnc(CC)s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	6153160	KAVIHZNVXCHJBK-UHFFFAOYSA-N	492.627	2.452	0	40	JEAB	
CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O	8727572	FRMNETMDWJORFL-HSZRJFAPSA-N	466.519	2.493	0	40	JEAB	
O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	9222728	GNIDDTUFLMCORP-UHFFFAOYSA-N	463.541	2.137	0	40	JEAB	
CC[C@@H](C)N(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1	9284512	NKOXJOZXWYNXMI-MJGOQNOKSA-N	497.573	2.357	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCCc2ccccc21	10932530	ZZCLQQJHKIPSDV-MRXNPFEDSA-N	476.526	2.371	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3F)nc(-c3ccco3)nc2n(C)c1=O	11758264	LSRVUAGNGDAALD-UHFFFAOYSA-N	459.434	2.296	0	40	JEAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	12413372	WLSNEQRAVQHCFH-MPWBWRNSSA-N	493.585	2.322	0	40	JEAB	
CCCCN1C(=O)CC[C@H](C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)[C@H]1c1ccccc1OC	12794927	KOXMMSHBLINRAX-NHCICSSKSA-N	491.654	2.106	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)cc1	12881445	VONVMEZPETZCAK-UHFFFAOYSA-N	498.561	2.351	0	40	JEAB	
C[C@H](NC(=O)[C@H](C)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1	12995682	QWUWXFLWEHMGGU-HOTGVXAUSA-N	476.574	2.390	0	40	JEAB	
Cc1sc2nc(COC(=O)[C@@]34CCC(=O)N3c3ccccc3C(=O)N4C)[nH]c(=O)c2c1C	14200146	QAVRNHNITALBFT-JOCHJYFZSA-N	452.492	2.254	0	40	JEAB	
CC1CCN(CCCNC(=O)c2cc(S(=O)(=O)NCCCN3CCCC3=O)ccc2Cl)CC1	14231166	VVADLDYAZNZVEJ-UHFFFAOYSA-N	499.077	2.483	0	40	JEAB	
CC(C)CN1CCO[C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1	14244807	DEWDVACQZGUKSW-HSZRJFAPSA-N	477.671	2.439	0	40	JEAB	
Cc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	16097304	NFCSHLUCLXVFKD-UHFFFAOYSA-N	464.555	2.216	0	40	JEAB	
COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1Cl	19819825	JURIRWQCDLBICE-QGZVFWFLSA-N	454.932	2.429	0	40	JEAB	
COc1cc(C(=O)OCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cc(OC)c1OC	21173144	RGSTVQJTTYCOOU-UHFFFAOYSA-N	463.508	2.464	0	40	JEAB	
CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O	23675038	LVCLSJXUGITSBB-UHFFFAOYSA-N	456.421	2.237	0	40	JEAB	
CCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2=O	23701724	CCBBZDJPMGHVMV-UHFFFAOYSA-N	453.543	2.384	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1sccc1S(=O)(=O)N1CCOCC1	24803772	XGBUHHFXDNYSDO-UHFFFAOYSA-N	451.570	2.097	0	40	JEAB	
CCc1cc2c(COC(=O)C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)cc(=O)oc2cc1O	25540898	GCFCTAPPSCJWJA-UHFFFAOYSA-N	471.462	2.218	0	40	JEAB	
Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C	32738615	LOQIMPNMWMSRMQ-MRXNPFEDSA-N	458.540	2.281	0	40	JEAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O	32739214	HRQHPFFOWQQPGS-XOBRGWDASA-N	455.536	2.393	0	40	JEAB	
COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)CC1	32882141	NDFLXAIAKSPDTP-FQEVSTJZSA-N	495.001	2.125	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCC[C@@H]4C)nn3)CC2)c(OC)c1OC	42379765	IIXNLNBQIGQCFL-KRWDZBQOSA-N	491.614	2.392	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225389671	VYBKFLZNHTXJGD-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(Cl)c2)CC1=O	408660080	UNXIUOAVDKTFHE-CYBMUJFWSA-N	475.885	2.032	0	40	JEAB	
CCCCOC(=O)C1=C(N)OC(CC(=O)OCC)=C(C(=O)OCC)[C@@]12C(=O)Nc1ccccc12	2225881	BUBHILQTQWUMGP-XMMPIXPASA-N	472.494	2.191	0	40	JEAB	
Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3217771	GNPCJBJOPFSJQW-UHFFFAOYSA-N	452.916	2.465	0	40	JEAB	
O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccc(I)cc1	3286883	AESJYKNTFKGLRF-UHFFFAOYSA-N	463.231	2.183	0	40	JEAB	
C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	8728274	OVJGVJYNWQYPMN-WTNAPCKOSA-N	481.574	2.012	0	40	JEAB	
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2	9120516	CZRBOPHNXKIBPX-UHFFFAOYSA-N	490.622	2.268	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN(C)C)c(=O)c2cc3c(cc21)OCO3	9135121	WTCBCZIJAIWCMP-NRFANRHFSA-N	492.576	2.159	0	40	JEAB	
CCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2cc(S(N)(=O)=O)ccc21	9216657	DANOOQXYCQCIGJ-UHFFFAOYSA-N	493.636	2.474	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1	9262373	STMQUCJCRNAMCK-KRWDZBQOSA-N	459.503	2.157	0	40	JEAB	
COc1ccc(C(=O)NCc2nc3ccccc3n2C)cc1S(=O)(=O)NCCc1ccccn1	9319263	JKKDCFRWAYIFHT-UHFFFAOYSA-N	479.562	2.428	0	40	JEAB	
O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccccc1C(=O)NC1CC1	9463716	OSEPFUROFIQBCI-UHFFFAOYSA-N	452.435	2.371	0	40	JEAB	
COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1Br	9477701	RBSVJHNOQHNFAE-UHFFFAOYSA-N	497.367	2.376	0	40	JEAB	
COc1ccc(CCNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c(OC)c1	9529985	ITYZJQMXIOQWNQ-AZUAARDMSA-N	475.592	2.357	0	40	JEAB	
O=C(CCn1ncc(=O)c2ccccc21)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	9580040	KXCUVRQICUWMND-UHFFFAOYSA-N	452.492	2.497	0	40	JEAB	
O=C(c1ccccc1S[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	9605404	SIRYGLQUFKGBKT-QGZVFWFLSA-N	498.623	2.252	0	40	JEAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1	9612642	NUKSIGISJFDTQF-HNNXBMFYSA-N	490.534	2.070	0	40	JEAB	
COc1cccc(CNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1	9884580	CJLHPESDJBVQIV-UHFFFAOYSA-N	460.552	2.264	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1	10556823	AOUCDLTYNYOGFM-OAHLLOKOSA-N	472.523	2.072	0	40	JEAB	
O=C(c1ccnc(S(=O)(=O)Cc2ccccc2F)n1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1	11914214	IPODFNNSABGGGA-INIZCTEOSA-N	493.538	2.012	0	40	JEAB	
Nc1cc(Cl)ccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	12648912	PHNBTAPGLHFTHZ-UHFFFAOYSA-N	488.349	2.392	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)NCc3ccc(F)cc3)CC2)cc1	12797987	NBDXNJGCXUXTPK-UHFFFAOYSA-N	476.574	2.281	0	40	JEAB	
CN(C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1	12921377	DUWFYHOZVZPJMW-SFHVURJKSA-N	471.000	2.176	0	40	JEAB	
COc1cccc(CN(C)[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1	13040264	OMQQKQMFIVSGBU-GOSISDBHSA-N	461.584	2.484	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N1CCc2ccccc21	13685960	FRKYGDUEOMZFJH-UHFFFAOYSA-N	450.538	2.149	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1	14201403	RDZIDGHYJHYDNK-GOSISDBHSA-N	495.598	2.464	0	40	JEAB	
O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc2N1	14343772	SHAINLSBZWDGHH-QGZVFWFLSA-N	478.368	2.408	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2ccccc2O1	14571420	PTFGLHLMKXNBDG-OAQYLSRUSA-N	474.535	2.063	0	40	JEAB	
CN(C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCCCC1	15387601	QMSHQXUHJNRUFJ-UHFFFAOYSA-N	465.616	2.239	0	40	JEAB	
C[C@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)N1CC(=O)Nc2ccccc21	16368467	GOABYJZIFZWYTD-AWEZNQCLSA-N	457.508	2.134	0	40	JEAB	
Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2ccco2)cc1	17043200	TWVVFSVYMSAUDQ-NRFANRHFSA-N	470.503	2.264	0	40	JEAB	
CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1	17597501	JTMVGYQUGNKFLN-UHFFFAOYSA-N	473.507	2.335	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1nnsc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1	25183857	USACYUBMMRLHLM-HNNXBMFYSA-N	450.952	2.454	0	40	JEAB	
O=C(OCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	25229457	DXCXAXRPQMMYAH-UHFFFAOYSA-N	485.606	2.362	0	40	JEAB	
COc1ccc(C(=O)NCCCN2CCOCC2)cc1S(=O)(=O)N1CCCc2ccccc21	25425572	VTQLOAJLPJNZLQ-UHFFFAOYSA-N	473.595	2.289	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CN(C)C3CCCCCC3)CC2)c1	29166810	JUSDMJCWJBXFJS-UHFFFAOYSA-N	453.605	2.191	0	40	JEAB	
O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(c3ncc(Br)cn3)CC2)c2ccccc21	36356842	WKJPCIKPRXLKHU-SFHVURJKSA-N	474.315	2.226	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	36442623	FCQQUSBJBITRCB-UHFFFAOYSA-N	476.624	2.319	0	40	JEAB	
CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br	50647929	AQWSITSFWBHVSB-REZTVBANSA-N	473.283	2.278	0	40	JEAB	
COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)cc1	67694820	QDFSFUHPNLMGJA-UHFFFAOYSA-N	479.514	2.327	0	40	JEAB	
CC(C)(CNC(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1)N1CCOCC1	69973517	QGYJYMVWTXNGPB-UHFFFAOYSA-N	451.614	2.110	0	40	JEAB	
O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)[C@H]1CCCN(c2cc(-n3cccn3)ncn2)C1	70656032	DPVNBPHJZQAGAV-IBGZPJMESA-N	488.527	2.058	0	40	JEAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1C[C@@H]3C[C@@H](C1)c1cccc(=O)n1C3)cn2CC(=O)O	100792921	QQHRXMAEXRTSJD-XAPDGSRCSA-N	451.479	2.141	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccc(CN3CCCC3)c2)cc1OC	224640311	SEZOSGJUVSAYQS-UHFFFAOYSA-N	461.584	2.237	0	40	JEAB	
CN(c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1)S(C)(=O)=O	225533010	YVBRSMOVASVEDV-OAHLLOKOSA-N	469.560	2.261	0	40	JEAB	
CN(C[C@@]1(O)CCN(c2cccc3nccn23)C1)C(=O)c1ccc(OCCN2CCCC2=O)cc1	257209726	BRQOBEACIPWNJS-SANMLTNESA-N	477.565	2.049	0	40	JEAB	
CCOc1ccc2nc(NC(=O)CN3C[C@@H](O)[C@H](Oc4cccc(C(=O)O)c4)C3)sc2c1	257258611	KUTDVJUANVMTTD-QZTJIDSGSA-N	457.508	2.456	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	260574424	YKXOZOAYAQHKSP-GOSISDBHSA-N	489.594	2.086	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)cc1	408625718	UBNDKKAYBFRCBQ-UHFFFAOYSA-N	461.584	2.453	0	40	JEAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1	408652654	GLBBIMJXUFWEEQ-HNNXBMFYSA-N	456.451	2.025	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408936182	FTAJZQFJWBSQRS-IISPMBILSA-N	455.923	2.465	0	40	JEAB	
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@H]4CNCCN4C(C)=O)CC3)n2)s1	585263169	PIZLSETXDIFGDF-GOSISDBHSA-N	457.604	2.156	0	40	JEAB	
CN(CCn1ccnc1)C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1	643559032	ZKCBYIWKJZBSCY-UHFFFAOYSA-N	467.614	2.345	0	40	JEAB	
Cn1c(=O)c2c(nc(NC[C@H](O)c3ccccc3)n2Cc2c(F)cccc2Cl)n(C)c1=O	2300508	IUFMAZJSPYIREG-KRWDZBQOSA-N	457.893	2.420	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(F)cc4F)[C@@H]3SC2)s1	2803258	GLHUPJWYZGHKFR-WBMJQRKESA-N	484.531	2.269	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C)C3)cc1	3006927	DPKUWSCDYSOYKQ-UHFFFAOYSA-N	450.586	2.118	0	40	JEAB	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)c1snc(C(N)=O)c1N	6074898	BZRQBDCTZUMVMN-YOEHRIQHSA-N	477.562	2.241	0	40	JEAB	
O=S(=O)(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1ccccc1	8636241	UEBHZQYZAQMYCV-WPFOTENUSA-N	454.640	2.498	0	40	JEAB	biogenic,in-vitro
Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1	9518043	GQBWPIKSTBMWTE-UHFFFAOYSA-N	482.541	2.184	0	40	JEAB	
CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3ccc(OC)c(OC)c3)=C2C(=O)OC)cc1	10273573	MSFACDDHIVXMTP-NRFANRHFSA-N	490.534	2.357	0	40	JEAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C(=O)O)cs3)cc2)n1	12556928	CYYZIFCZHWUUGW-UHFFFAOYSA-N	468.538	2.455	0	40	JEAB	
CC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12854839	JHAFZFXSHCHUNV-QGZVFWFLSA-N	486.432	2.319	0	40	JEAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)n1	13072956	ANTWLZRUDAYMAZ-RTBURBONSA-N	485.566	2.398	0	40	JEAB	
COc1ccc(-c2cc3ccc(OCC(=O)N4CCN(C=O)CC4)cc3oc2=O)cc1OC	13693547	YXROGPDMESLPFL-UHFFFAOYSA-N	452.463	2.157	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)N=C(O)[C@@]3(Cc4ccccc4N4CCN(C)C[C@@H]43)C2=O)c1	17027739	ZVNSXYMNHKFIFK-YKSBVNFPSA-N	450.495	2.490	0	40	JEAB	
O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1	17155452	CJWMMEUBBSCYHC-UHFFFAOYSA-N	459.955	2.322	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccc2c(c1)OCCO2	20482493	QVOROIJAIQIQPS-UHFFFAOYSA-N	456.524	2.116	0	40	JEAB	
O[C@H](COc1ccc2c(c1)CCC2)CN1CCN(C[C@H](O)COc2ccc3c(c2)CCC3)CC1	22942625	ATQXEYLKEGRIMQ-UIOOFZCWSA-N	466.622	2.461	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc(NC(=O)C3CC3)c2)C1	29422569	DKIBCKMZBNYPIL-SFHVURJKSA-N	460.556	2.357	0	40	JEAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)c2ccccc21	37243400	DPBPWXVZFNJJOC-QTEQDKRBSA-N	461.474	2.228	0	40	JEAB	
Cc1ccc(C)c(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1	57111236	CHQMLRIVDJQPET-UHFFFAOYSA-N	472.593	2.421	0	40	JEAB	
Cc1cc(C)n(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	57478084	KIVONPFRVPRGBW-UHFFFAOYSA-N	462.963	2.086	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2CCc2ccccc2)n(C)c1=O	65501992	FUQDIAKSIMLVGY-UHFFFAOYSA-N	493.545	2.105	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(Cc3cccc(OC)c3)c(=O)c3sccc32)C1	67205678	RUEMNGADVRGZGI-KRWDZBQOSA-N	485.562	2.083	0	40	JEAB	
CCn1cc(S(=O)(=O)Oc2cccc([C@@H](C)N(C)S(=O)(=O)c3cnn(CC)c3)c2)cn1	95461585	KLZQEFQFKIMNLY-OAHLLOKOSA-N	467.573	2.269	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1	96905151	BLRMODGISHWYNW-VWLOTQADSA-N	450.583	2.405	0	40	JEAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1C[C@@H]3C[C@H](C1)Cn1c3cccc1=O)cn2CC(=O)O	217543682	QQHRXMAEXRTSJD-HUYGQZFBSA-N	451.479	2.141	0	40	JEAB	
O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C1=O	217614970	XPYPCAVHRVTFLO-PYUNUYJDSA-N	460.508	2.133	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223565594	MOXDSLGYGYYLOO-SFHVURJKSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223981688	BMHQWLRIRIZBSJ-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1N1C(=O)CCC1=O	225506320	JUNOPQXDZOPTTN-UHFFFAOYSA-N	457.508	2.385	0	40	JEAB	
COCCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257251222	JPYBESHEXBXKSN-LPHOPBHVSA-N	469.376	2.330	0	40	JEAB	
CN1CC(=O)N(c2cccc(NC(=O)N3CCN(CC(=O)N4CCCc5ccccc54)CC3)c2)C1=O	517528791	HVKQEVYWPXORFZ-UHFFFAOYSA-N	490.564	2.214	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@]1(O)COc1cc(F)cc(F)c1	585281809	BCTFTCONKSQODD-UPVQGACJSA-N	466.500	2.312	0	40	JEAB	
CC(=O)c1cc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccnc2)C[C@H]3c2ccccc2)n[nH]1	2055785488	LMTYMHFEXBCBJS-NBGIEHNGSA-N	459.506	2.045	0	40	JEAB	
CC(C)CNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1	3373389	BWVQPWJYQLXBCM-UHFFFAOYSA-N	469.466	2.404	0	40	JEAB	
COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H]3CCCO3)nnc12	9120789	RLKJIFDFPNHSRD-KRWDZBQOSA-N	479.562	2.488	0	40	JEAB	
CCOC(=O)c1cc(-c2ccccn2)nc2c1c(=O)n(CC(=O)OC)c(=O)n2Cc1ccccc1	9130868	WSOLAUSUIRUHNT-UHFFFAOYSA-N	474.473	2.018	0	40	JEAB	
NC(=O)C1CCN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	9280210	LJEVCTCBWTWLGF-UHFFFAOYSA-N	467.950	2.394	0	40	JEAB	
C[C@@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1	9373017	MDGQBVBOOMDJKU-OAHLLOKOSA-N	466.943	2.395	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)cc1	9496665	QNIKDLFJPCQYGD-UHFFFAOYSA-N	454.537	2.253	0	40	JEAB	
Cc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)cnc32)cc1Cl	9517833	DBFAEGBDDMPZHB-UHFFFAOYSA-N	452.858	2.349	0	40	JEAB	
O=C(CSc1nnc2n1CCN2c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	9651660	PWDDZHHSLMGXKI-UHFFFAOYSA-N	485.591	2.426	0	40	JEAB	
COC(=O)c1cc(CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)ccc1OC	10053201	CXFKUIQYLNDNAY-UHFFFAOYSA-N	492.458	2.471	0	40	JEAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)c1	11665890	SXXMPDKBWJYQCT-UHFFFAOYSA-N	463.473	2.329	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1	11696151	HPKDIVGHRACVSO-QGZVFWFLSA-N	470.551	2.247	0	40	JEAB	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1nc2ccccc2s1	12754728	BSBLRMGNMJNGAP-GPZRYRNASA-N	493.632	2.306	0	40	JEAB	
O=C(NCc1ccccc1)C1CCN(CC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)CC1	12810052	RERAFODWMGYQDN-OAQYLSRUSA-N	489.663	2.292	0	40	JEAB	
O=C1C(=O)N(CN(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C(=O)N1CCC1=CCCCC1	12917341	PHWWKYLFNJYATE-HXUWFJFHSA-N	459.568	2.315	0	40	JEAB	
Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1	13163381	RVVMFVCELJOHMP-UHFFFAOYSA-N	482.562	2.489	0	40	JEAB	
CC[C@@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1	13503181	NBMGSMDMVUCULY-QUCCMNQESA-N	486.034	2.463	0	40	JEAB	
CC[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503327	PZEMWQKFYKQWSI-IFMALSPDSA-N	473.595	2.068	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)cc1	13858327	LMZCNBBTARREJG-UHFFFAOYSA-N	475.596	2.066	0	40	JEAB	
Cn1c(CN2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)nc2ccccc21	15674011	PXEDVNOLOWKLNW-BEFAXECRSA-N	471.514	2.377	0	40	JEAB	biogenic,in-vitro
CN(CCOc1ccccc1F)C(=O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21	16112956	PEFSVKCHGUXRCN-UHFFFAOYSA-N	491.541	2.446	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc3nsnc23)cc1	19076894	VCBCQOFXOKJPPX-QGZVFWFLSA-N	490.563	2.425	0	40	JEAB	
Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(F)F)c(=O)n1	21982275	ZPUUYUUQQGBHBU-HGHGUNKESA-N	471.416	2.441	0	40	JEAB	in-vitro
C[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1=O	23865527	LBJLZXIRSSBRLC-VWLOTQADSA-N	492.967	2.433	0	40	JEAB	
NC(=O)COc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)c1	30987034	DSAVQGPXDHBMLF-UHFFFAOYSA-N	483.502	2.375	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	62734774	WQLHGYUSVHHCFE-IOAQBMTJSA-N	484.622	2.469	0	40	JEAB	
COCCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(C(=O)OC)ccc21	100825322	AFSWBGWPPKQSFS-QOCHGBHMSA-N	480.593	2.392	0	40	JEAB	
CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)cc2C[C@H]1C	105534637	ZWWNGLIHXIYZTG-MWTRTKDXSA-N	461.559	2.475	0	40	JEAB	
CCOC(=O)COc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	107655108	AEAPPLFUYGWEHL-NVNXTCNLSA-N	488.449	2.118	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222513500	IEXKVPOSVBMYGY-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222891619	XCUGZPNUJYPRGK-MRXNPFEDSA-N	482.002	2.320	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224162290	HXTSSPTWABAEAK-HXUWFJFHSA-N	489.594	2.433	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1	408589466	FTXCWRPNTJEKRX-CYBMUJFWSA-N	466.512	2.113	0	40	JEAB	
Cc1cc(N(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(C)(=O)=O)ccc1Br	408623613	YGJDLSREBWLFTF-UHFFFAOYSA-N	481.372	2.353	0	40	JEAB	
O=C1CCN(C(=O)C2=COCCO2)CCN(c2nc(C(F)F)nc3ccc(Cl)cc23)CCN1	1616032299	KRKPKVDKWJLUQW-UHFFFAOYSA-N	481.887	2.264	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1	9128193	HWTYSEQWVHICSB-IBGZPJMESA-N	497.573	2.214	0	40	JEAB	
CCN1C[C@H](CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)Oc2ccccc21	9368725	TVYDCQBFULCOHK-SFHVURJKSA-N	459.568	2.495	0	40	JEAB	
O=C(NCCc1ccccc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	9744391	WKNYBKGBAVLDPZ-HXUWFJFHSA-N	461.559	2.234	0	40	JEAB	
O=C(C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl)OC[C@@H]1CCCO1	9910562	BADVSQBZDLADKJ-JSGCOSHPSA-N	496.010	2.482	0	40	JEAB	
CC(C)CN(C(=O)CN1CCC[C@H]1c1cccn1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	10022510	UXOIYPONZKDDEM-NRFANRHFSA-N	478.597	2.332	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n(C)c1	10217505	NEJGLTAEAMUWDP-UHFFFAOYSA-N	490.582	2.275	0	40	JEAB	
COC(=O)C1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	10542056	AOLVKLVZQAUGAK-UHFFFAOYSA-N	494.541	2.450	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)ccc3N3CCOCC3)c2)CC1	12521602	MPIXFFMSCLMUIF-UHFFFAOYSA-N	479.002	2.365	0	40	JEAB	
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O	12819481	GMZJYBSNFPVTSK-QHCPKHFHSA-N	456.930	2.272	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1	12896392	MLKWBGZGHULFHT-JOCHJYFZSA-N	484.578	2.355	0	40	JEAB	
C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	13057326	CANRXKQFPLVDMC-QAPCUYQASA-N	458.422	2.450	0	40	JEAB	
C[C@@H](c1ccccc1)n1c(SCC(N)=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	13114666	CJKSQAXIKBJJOK-INIZCTEOSA-N	487.607	2.153	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C	13142018	JAKNJDBILPVVKM-WRWLIDTKSA-N	452.573	2.114	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1	13415349	IARAWZNQPGMLOL-GOSISDBHSA-N	452.496	2.056	0	40	JEAB	
CC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc32)cc1	13607803	MQGMGJLKJDUKLM-UHFFFAOYSA-N	468.535	2.079	0	40	JEAB	
O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1	14359937	WWFFNVGJSHGKFW-GUYCJALGSA-N	459.854	2.168	0	40	JEAB	
CSCC[C@@H](C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21)N1C(=O)c2ccccc2C1=O	15545466	QLPYNONCZKKUBP-LIRRHRJNSA-N	481.530	2.321	0	40	JEAB	
O=C(COC(=O)CCn1c(=O)oc2cc(Cl)ccc21)NCC(=O)Nc1ccc(F)c(F)c1	19357924	DVOSGJJNACOLGV-UHFFFAOYSA-N	467.812	2.214	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCN(C)CC2)cc1	22871753	LZYOGYTYPJFBSG-HSZRJFAPSA-N	459.554	2.217	0	40	JEAB	
O=C(c1cc2cc(F)ccc2s1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	24962615	TWRACVSGWVQAIN-UHFFFAOYSA-N	490.582	2.419	0	40	JEAB	
C[C@@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)c1ccc(NS(C)(=O)=O)cc1	32671911	MLPRTMXNKJDNAO-CQSZACIVSA-N	458.492	2.249	0	40	JEAB	
O=C(COC(=O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F)Nc1ccc(Br)cc1F	32933330	UWJGWCCVONUYEN-KSSFIOAISA-N	497.292	2.414	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)nc2)CC1	36379687	VMSLNJJVUOMJBW-OAQYLSRUSA-N	460.625	2.474	0	40	JEAB	
O=C1COc2ccc(C(=O)C3CCN(CCC(=O)N4CCN(c5ccccn5)CC4)CC3)cc2N1	58227327	KBWRZZCCXRDRMQ-UHFFFAOYSA-N	477.565	2.046	0	40	JEAB	
COc1ccc([C@@H]2[C@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)c(OC)c1OC	257198861	KFYGSWIZNNAVCV-MERUMYRGSA-N	481.549	2.039	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(Cl)c4)C3)ccc21	257202509	AMECSLIKMRGQKG-REWPJTCUSA-N	458.946	2.373	0	40	JEAB	
C[C@@H](Oc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)C(=O)N1CCOCC1	408605151	MTCYHWRPQDBBOR-GOSISDBHSA-N	494.013	2.477	0	40	JEAB	
COCc1nc([C@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)c2ccc(OC)cc2)n[nH]1	1547139095	FWZYHTGDCVQDKA-OAQYLSRUSA-N	498.536	2.271	0	40	JEAB	biogenic
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1cccs1	627434	JVJXXROQCUNSBP-DPWKNNTCSA-N	454.529	2.395	0	40	JEAB	
O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1)NC[C@@H]1CCCO1	887664	CRUHQPSYWZBURF-SFHVURJKSA-N	477.550	2.278	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)Nc1ccc(F)cc1F	9382032	QTADASCOASZHEQ-UHFFFAOYSA-N	488.451	2.383	0	40	JEAB	
Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)n(-c2nc3ccccc3[nH]2)n1	9561964	XPXCSQOPTGHYSD-UHFFFAOYSA-N	466.523	2.330	0	40	JEAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)C2=O	9915529	SFEVJGIKZGWQIQ-XCLFUZPHSA-N	477.568	2.383	0	40	JEAB	
Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccccc3F)CC2)ccc1F	13371913	JZLJABFKMVUIIH-SFTDATJTSA-N	470.563	2.035	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1	16262319	YRROQYIITAYLSS-LJQANCHMSA-N	457.943	2.408	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)N(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)CC2)cc1	22925071	BMIUZUYFLNNPRW-FQEVSTJZSA-N	477.652	2.090	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)CC1	26147946	FHSMZNHJIOCHSG-UHFFFAOYSA-N	494.639	2.140	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)Oc2ccc(Cl)cc21	30942434	YRKWYXFEILCISX-YWZLYKJASA-N	493.969	2.415	0	40	JEAB	
COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	32745176	DPWMPMBFSMPEPK-LEWJYISDSA-N	480.517	2.141	0	40	JEAB	
COC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)[C@@H]2c2c(C)nn(-c3ccccc3)c2C)c1	32900035	QJQSJCKXFQLXEL-NRFANRHFSA-N	468.535	2.138	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccccc1)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)CC1	42382596	POEARZPOGVXRIG-UXHICEINSA-N	470.547	2.054	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccccc3)CC1)n2Cc1ccc(Cl)cc1	72260226	DPIYWEJLZVJUHQ-UHFFFAOYSA-N	478.940	2.087	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]12	100171259	JLMMDRVTXHWKNK-ULMVMLMRSA-N	464.268	2.023	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222423407	IGFKTTSVTMNZRV-KRWDZBQOSA-N	459.568	2.127	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)n1	222714155	NVRZRGGVXXGCFV-UHFFFAOYSA-N	465.532	2.340	0	40	JEAB	
C[C@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222893957	QOKIJLKZZGGFCY-OAHLLOKOSA-N	469.966	2.404	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	223225126	KGPDHNVOLBEODT-UHFFFAOYSA-N	476.551	2.464	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223474872	FEHOZHITQPXOMQ-OAQYLSRUSA-N	461.584	2.057	0	40	JEAB	
CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NC[C@H]1COc3ccccc3O1)O2	260899338	KWXUHYCSHDLUQZ-KKSFZXQISA-N	460.552	2.467	0	40	JEAB	
Cc1ccc(-n2nccc2-c2nc(C(=O)NCCCN3CCN(C)CC3)c3cnccn23)cc1	306128069	GPGZOASMWFTEQX-UHFFFAOYSA-N	458.570	2.258	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1	408620636	PXTSYPOZHYTDHD-VQIMIIECSA-N	475.567	2.397	0	40	JEAB	
CC(C)NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704868	UTBWPUNAWBPKPR-HNNXBMFYSA-N	461.540	2.389	0	40	JEAB	
CCN1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	409391447	ZBDRUSPGFMEIFM-UHFFFAOYSA-N	475.611	2.101	0	40	JEAB	
Cc1nc(S(=O)(=O)N2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cn1C	1549167223	MNGVAZCIVKSBKI-QFIPXVFZSA-N	499.637	2.132	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1	4355450	KAQOGFAFCGCRPX-QHCPKHFHSA-N	452.555	2.233	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	8789865	WAOXBBSUUZMITJ-QYUDBREXSA-N	453.882	2.125	0	40	JEAB	biogenic
COc1ccccc1N1CCN(S(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)CC1	8871963	YOUXYMHVEQBWJB-UHFFFAOYSA-N	451.504	2.243	0	40	JEAB	
COc1ccc(CNC(=O)CN(C[C@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1	8994781	AGLNXJDHVGHLTN-HXUWFJFHSA-N	454.527	2.133	0	40	JEAB	
O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9253456	IVHNRASQZUJZQA-UHFFFAOYSA-N	478.534	2.005	0	40	JEAB	
COc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	9305420	NVLIYMXXCJYNEA-UHFFFAOYSA-N	463.531	2.380	0	40	JEAB	
CCOc1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccc(Br)o2)cc1OCC	9464613	TWFKALHPDADZLK-UHFFFAOYSA-N	497.342	2.471	0	40	JEAB	
Cn1ccnc1SCCNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1	9516606	RGSDLNXJDDOPMA-UHFFFAOYSA-N	460.537	2.472	0	40	JEAB	
COc1ccc(C(=O)NCC(=O)NC2CC2)cc1S(=O)(=O)Nc1ccc(Br)cc1	9883774	NZKAEDPKUREVBE-UHFFFAOYSA-N	482.356	2.267	0	40	JEAB	
Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1	12140424	USOUTFCYLFPIJP-UHFFFAOYSA-N	487.925	2.395	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCCC(=O)N2CCC[C@H]2c2nc3ccccc3s2)n(C)c1=O	12507050	AHOXLFVBWNULBP-HNNXBMFYSA-N	452.540	2.187	0	40	JEAB	
COc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1	12586904	XXKREYOEROLKKJ-UHFFFAOYSA-N	481.958	2.128	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)c1	12870729	NTJMXDALZYWUNB-UHFFFAOYSA-N	462.568	2.343	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccc(S(=O)(=O)NC)cc2)cc1	12885577	QCSZDENFWHNIOB-HNNXBMFYSA-N	453.586	2.116	0	40	JEAB	
CC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(F)cc1)S(C)(=O)=O	13715566	ZTZANBOUUGXCRZ-HXUWFJFHSA-N	477.558	2.443	0	40	JEAB	
CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCCc2ccccc2)c1=O	16840198	UNTBULOZKZLDGM-UHFFFAOYSA-N	464.566	2.217	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1OC	20005581	CDTMNXJXIWLIDF-FQEVSTJZSA-N	483.546	2.331	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(F)cc1	20674782	PUYZVHGVWWLOOB-LEWJYISDSA-N	454.502	2.363	0	40	JEAB	
O=C(OCc1nnsc1Cl)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1	21601596	FWBGNSKMYOOCKR-UHFFFAOYSA-N	482.765	2.332	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)c(C)n1CCc1ccccc1	22784759	ALWLLXRYUSEYSE-UHFFFAOYSA-N	452.599	2.007	0	40	JEAB	
COCCNC(=O)CN1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)CC1	22917108	PAAAXFRVFZAJDV-UHFFFAOYSA-N	463.582	2.428	0	40	JEAB	
NC(=O)CCN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)c1ccccc1	24878449	IPFSUIRJTTUUFV-UHFFFAOYSA-N	465.579	2.463	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)CC1	26113018	ISKCBESALGVDQB-NRFANRHFSA-N	473.551	2.085	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N(C)Cc1nc(=O)c2ccccc2[nH]1	26478708	XZBYRZSTWJAPIW-CYBMUJFWSA-N	477.974	2.286	0	40	JEAB	
Cc1ccc([C@@H]2[C@@H](N3C(=O)CN(C)C3=O)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C	58015358	OGRMNARXIIYXMQ-FGZHOGPDSA-N	464.522	2.347	0	40	JEAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223041134	DGLCIHLZWJTYNK-JOCHJYFZSA-N	459.612	2.434	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223579847	HLSCTBLBDSLSKE-SFHVURJKSA-N	489.594	2.433	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1	223891640	RTTFSJDWNQOGOQ-OAHLLOKOSA-N	468.597	2.159	0	40	JEAB	
CC(C)Oc1ccc(CN2CCC3(CC2)Cn2c(nn(CC4CCC4)c(=O)c2=O)N3C)cc1	306135735	OZHGNNSFCMBBII-UHFFFAOYSA-N	453.587	2.477	0	40	JEAB	
COc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br	409143033	YOYPKOUJHZWJPA-OVCLIPMQSA-N	471.329	2.361	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCn1cnc2ccccc2c1=O	524729222	KKCZPJASFAEGKG-XMMPIXPASA-N	479.496	2.328	0	40	JEAB	biogenic
Cc1nnnn1-c1cc(NC(=O)N2CCN([C@H](C)C(=O)Nc3cccc(F)c3)CC2)ccc1F	590148168	USKOEKXMPCJUCC-CQSZACIVSA-N	470.484	2.426	0	40	JEAB	
C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN(C)C2CCCC2)CC(=O)N1	643558477	DRPWOXFKAREELY-KRWDZBQOSA-N	479.021	2.450	0	40	JEAB	
CCn1c(CCC(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)nc2ccccc21	643564183	SXLHRFOSTOKVGF-FQEVSTJZSA-N	497.640	2.419	0	40	JEAB	
Cc1cnc(CNC(=O)[C@@H]2C[C@@]3(CO2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)nc1	2056226512	SPPGYIKKIRUOQM-RXVVDRJESA-N	450.461	2.480	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC(=O)c3ccc(OC)cc3)nc(C(C)C)nc21	9125866	YFDKDEQTERXWOZ-UHFFFAOYSA-N	485.566	2.081	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(N2CCCC2=O)c1	9595611	YUOPDKZFAVBISR-UHFFFAOYSA-N	484.578	2.065	0	40	JEAB	
COc1ccc(N2C[C@@H](NC(=O)N3CCN(c4ccccc4OC)CC3)CC2=O)cc1OC	9829806	ZGLKVMSXFLILRB-KRWDZBQOSA-N	454.527	2.350	0	40	JEAB	
Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(=O)(=O)c5ccccc5)CC4)nc32)cc1	12467322	KUPHADCYJUEFHU-UHFFFAOYSA-N	464.551	2.440	0	40	JEAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	12635609	MPENJQIIHZLFIZ-PDFGSZSQSA-N	468.506	2.484	0	40	JEAB	
O=C(NCCCN1CCCC1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	13649854	WVVNMDKPFKOILM-UHFFFAOYSA-N	470.639	2.409	0	40	JEAB	
COc1ccc(C(=O)NCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1OC	14139083	ZWFVGXLJTHOWDF-UHFFFAOYSA-N	469.494	2.040	0	40	JEAB	
CCc1ccc([C@@H](NCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c2cccc(F)c2)cc1	14183597	FXRHYYQUKRZHDC-HHHXNRCGSA-N	482.600	2.070	0	40	JEAB	
COC(=O)COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCC[C@H]2O)cc1	15671953	VFSUCCJLYWHKKU-WOJBJXKFSA-N	459.474	2.165	0	40	JEAB	biogenic,in-vitro
Cc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1	15779792	FMFVZKPCEYFFMA-UHFFFAOYSA-N	453.564	2.367	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1	19973332	ORDWOGBTLRJIGS-DEOSSOPVSA-N	489.580	2.471	0	40	JEAB	
O=C(CN1CCN(CC(=O)NC2CC2)CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1	22789662	FVPKBMMQNVFBJW-UHFFFAOYSA-N	458.566	2.374	0	40	JEAB	
Cc1ccccc1N(CC(=O)N1CCN(Cc2nc(-c3ccsc3)no2)CC1)S(C)(=O)=O	22901565	ZDUIIMKLPPRWOA-UHFFFAOYSA-N	475.596	2.217	0	40	JEAB	
O=S(=O)(c1cccc(Br)c1)N1CCN(C[C@H](O)COc2ccccc2F)CC1	23408254	JZQRNTCWEKKFIX-INIZCTEOSA-N	473.364	2.334	0	40	JEAB	
O=C(CSc1nnc(NC[C@H]2CCCO2)s1)NCc1ccccc1CN1CCOCC1	29644381	ZKQPVFZNMXJSKC-GOSISDBHSA-N	463.629	2.370	0	40	JEAB	
COc1ccc(CN(C(=O)NCc2ccc(C(N)=O)cc2)S(=O)(=O)c2cccnc2)cc1	32616659	IWVBEVAAWJNGEW-UHFFFAOYSA-N	454.508	2.290	0	40	JEAB	
COc1cc(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)ccc1OCC(N)=O	39995420	SQJJKWHMPWYQSC-UHFFFAOYSA-N	464.316	2.341	0	40	JEAB	
C[C@H](NC(=O)CS(=O)(=O)c1nnc2ccc(C(F)(F)F)cn12)c1ccc2c(c1)OCCO2	40152225	JQDOJCWXFNTKMM-NSHDSACASA-N	470.429	2.170	0	40	JEAB	
COc1cccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)c1	97943461	YRAGBIZTGIKVRR-JOCHJYFZSA-N	461.522	2.085	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222506837	NXTAIUNPJMGKIB-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O	223122636	LSMIUOZUFYLTMG-FQEVSTJZSA-N	481.596	2.051	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223980968	DWGAEETVFPJAIG-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1C[C@H]1CCCO1	248005819	SXLZIZRXZLWQEQ-RTMBZQFPSA-N	481.936	2.188	0	40	JEAB	
CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)CN3CCOCC3)C[C@@H](Oc3ccccc3F)[C@@H]2O)CC1	257327211	XAMFNPZVFDEFJA-KAKDDGLXSA-N	477.621	2.281	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCC(C)C)cc2)cc1OC	409204191	DCBPNRZTBUVCSL-UHFFFAOYSA-N	450.557	2.376	0	40	JEAB	
CC(=O)N1CCN(Cc2ccc(OCCN(C)C)cc2)C[C@](O)(COc2ccc(F)cc2)C1	2037940762	DYTSUCQBYCMDHO-RUZDIDTESA-N	459.562	2.240	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	635738	ONHQTFXDBNSKIM-VLOXRPPESA-N	478.526	2.342	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1	1372374	QBLYWVYWGCJTCY-UHFFFAOYSA-N	475.386	2.153	0	40	JEAB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CS2	3302806	GVHBLELUCWTPKL-OXQOHEQNSA-N	487.500	2.478	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	6545337	ULSQRRHCMBDWQT-JAORQVBISA-N	465.531	2.211	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(-c3ccccc3Cl)nc2n(C)c1=O	8598885	VSOBPFOLLXMZMM-UHFFFAOYSA-N	471.926	2.349	0	40	JEAB	aggregator
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c2)CC1	9335681	WGXNCUWQSYYTAV-QFIPXVFZSA-N	499.589	2.288	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)CC1	9578219	SNPPHYSIPWSKAS-MRXNPFEDSA-N	484.987	2.281	0	40	JEAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	9637704	BSPBCXSXXRBVNN-FQWPPLDYSA-N	494.569	2.442	0	40	JEAB	
CCN(C(=O)COC(=O)Cc1coc2cc(C)ccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9670494	YDIRDFGVTZLXMA-UHFFFAOYSA-N	490.516	2.361	0	40	JEAB	
COc1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21	9674689	HKHUVYDWGFKKAM-SJORKVTESA-N	458.272	2.390	0	40	JEAB	
Cc1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1	9716963	DCPYFGSYBFPJGK-UHFFFAOYSA-N	472.567	2.193	0	40	JEAB	
CCCCN(C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1c(N)n(CCC)c(=O)[nH]c1=O	10800841	BBZNEPWQFRGBLW-UHFFFAOYSA-N	460.575	2.422	0	40	JEAB	
COCCNC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1	11696156	ARWSPTUWMBXNEY-INIZCTEOSA-N	458.540	2.151	0	40	JEAB	
Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@H](c1ccco1)N1CCCC1	11998031	GPXPVPAZVZTABA-SJLPKXTDSA-N	481.596	2.016	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)cc1OC	12004726	HYMOBVYGHCQASQ-UHFFFAOYSA-N	484.596	2.163	0	40	JEAB	
C[C@H]1CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C[C@@H](C)O1	12591312	WMUUYNXKQNWRTB-GASCZTMLSA-N	458.964	2.307	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c1C	17597752	ZJZAKIBPYTYOQL-AWEZNQCLSA-N	455.467	2.288	0	40	JEAB	
Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1	19823858	XNCYPQMCDRCMSF-OAQYLSRUSA-N	458.628	2.333	0	40	JEAB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CN1CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)C2=O	25284882	MOENJGNOKHWBFV-LAUBAEHRSA-N	453.992	2.415	0	40	JEAB	
CCOc1ccc(N2C(=O)CN(CCc3cc(OC)ccc3OC)[C@H]3CS(=O)(=O)C[C@H]32)cc1	31773797	VKANBBSWQUETLR-FCHUYYIVSA-N	474.579	2.159	0	40	JEAB	
C[C@H](NC(=O)[C@H]1C[C@H]1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1	32809621	KIRQYKCLZNJADX-LATRNWQMSA-N	492.619	2.184	0	40	JEAB	
COc1ccc2c(C)c(CC(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)c(=O)oc2c1	36338940	JFZDPRBUMVELMC-UHFFFAOYSA-N	455.555	2.199	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCC(N)=O)N[C@]23C(=O)Nc2ccc(Cl)cc23)c1	36569299	QUHJTUQGXNKLPX-LTJFPGKXSA-N	472.929	2.387	0	40	JEAB	biogenic
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1	44884584	FMISMDMOJXVRSD-UHFFFAOYSA-N	489.579	2.134	0	40	JEAB	
CCOc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@H]12	101413006	SFLPJKJIDMHNMB-IIDMSEBBSA-N	466.471	2.261	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc(C)c1C	101884795	DFODPKSEZVMJJY-OKILXGFUSA-N	450.513	2.199	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223564906	CKXGQWQEWBVQLP-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224115093	OGFWBNSZEIZFNF-IBGZPJMESA-N	461.584	2.405	0	40	JEAB	
CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccccc1F)S(C)(=O)=O	225473865	MNWITQZMISBDNF-LLVKDONJSA-N	462.550	2.126	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(C)cc2)cc1OC	408626760	WQDUMYHVQWOCRV-UHFFFAOYSA-N	491.610	2.046	0	40	JEAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccn4)c(=O)n32)cc1OCC	408949837	SFDSNAFLZWSWDM-DMMSUNFISA-N	465.531	2.211	0	40	JEAB	
O[C@H]1CCN(Cc2cccc(OCCn3cncn3)c2)C[C@]1(O)COc1cccc(Cl)c1	585282784	NZLMZYDSHUOVRK-GOTSBHOMSA-N	458.946	2.387	0	40	JEAB	
COc1cc(S(=O)(=O)N(Cc2cccc(OC)c2OC)C[C@@H]2CCCO2)ccc1-n1cnnn1	934210	HVUFMWYDSSOESA-KRWDZBQOSA-N	489.554	2.058	0	40	JEAB	
O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N[C@@H]1CCCc2ccccc21	3221312	RZDCFVZJXLAZJN-LJQANCHMSA-N	478.592	2.049	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)OCn2nnc3ccccc3c2=O)ccc1Cl	3519801	KCYQXRRASNKDLP-UHFFFAOYSA-N	450.904	2.290	0	40	JEAB	
CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	4355761	FDFUJHSPTUAIDD-AWEZNQCLSA-N	473.555	2.033	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1	8709538	WLXLRDRULJJDMN-JOCHJYFZSA-N	477.627	2.490	0	40	JEAB	
O=C(NCc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1	8951190	TZZKYHIIPQHNHO-UHFFFAOYSA-N	453.476	2.441	0	40	JEAB	
CCn1c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)nc2cc(S(N)(=O)=O)ccc21	9126792	SCFBABIMTNYAES-UHFFFAOYSA-N	476.536	2.366	0	40	JEAB	
COc1ccc(NC(=O)[C@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1S(=O)(=O)N1CCOCC1	9222140	JOLVTXVAMYETRA-OAQYLSRUSA-N	493.557	2.248	0	40	JEAB	
CC[C@@H](C)N(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1	9284510	NKOXJOZXWYNXMI-IEBWSBKVSA-N	497.573	2.357	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1	9428783	UUWSUENZZCISFP-NRFANRHFSA-N	475.592	2.107	0	40	JEAB	
CC[C@H](C)N(C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1	9789519	ZEEFXQSKVYAGIU-IATMXGELSA-N	497.617	2.491	0	40	JEAB	
O=C(c1cn(C[C@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CCN(C(=O)C2CC2)CC1	11666227	PFTGVGPPKNGUON-HXUWFJFHSA-N	475.549	2.012	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCCNC2=NS(=O)(=O)c3ccccc32)cc1	12630424	ZUBAWCVKISHGGJ-UHFFFAOYSA-N	479.580	2.003	0	40	JEAB	
CSCC[C@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(=O)O	12864936	ACFPYANAMJFCKM-HOTGVXAUSA-N	491.676	2.194	0	40	JEAB	biogenic
COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(S[C@@H](C)C(=O)Nc3ccnn3C(C)C)nc2c1	12937682	MALSVSLQGFGMDQ-KBPBESRZSA-N	473.555	2.461	0	40	JEAB	
C[C@@H]1CN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	13132020	BBVRSFPVBILYAA-CBGDNZLLSA-N	472.563	2.209	0	40	JEAB	
CC(C)[C@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13151008	XIDRVGXAYPOFQA-SIKLNZKXSA-N	483.606	2.195	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1	14093020	JJVLNBDKPJODRJ-HSZRJFAPSA-N	452.467	2.212	0	40	JEAB	
O=C(CCC(=O)c1ccccc1)NCCC(=O)OCC(=O)N1CCN(c2ccccc2)CC1	16047124	BZPBNFXSCACBEH-UHFFFAOYSA-N	451.523	2.048	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCCCC1	20030883	POXDNEXVQRIZEJ-UHFFFAOYSA-N	471.645	2.072	0	40	JEAB	
COc1ccc([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC	20106511	SBJIQSDYFLDSKI-CQSZACIVSA-N	450.513	2.118	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccc2c(c1)OCCO2	20484653	IMCXVBSEMFPJPI-UHFFFAOYSA-N	456.524	2.116	0	40	JEAB	
COC(=O)c1c(NC(=O)CN2CCN(CC(=O)Nc3cc(C)on3)CC2)sc2c1CC[C@H](C)C2	22804186	OKWXBCOIKKGODD-AWEZNQCLSA-N	489.598	2.151	0	40	JEAB	
O=C(CCN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccc(N2CCCC2=O)cc1	23819513	DFOUWMYACGUQNN-UHFFFAOYSA-N	470.595	2.290	0	40	JEAB	
CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	27142125	YPNYSGXNUKHNRM-UHFFFAOYSA-N	498.561	2.187	0	40	JEAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(=O)OC	33490633	QTUXBADJJNGHLL-DHDCSXOGSA-N	458.423	2.110	0	40	JEAB	
CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Br)cc23)CC1	36080445	KXCMCGJGQQQUJY-UHFFFAOYSA-N	467.320	2.430	0	40	JEAB	
COc1ccc(CCC(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)cc1	97943486	SBZMFQIVQIUDLN-QHCPKHFHSA-N	475.549	2.475	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1OC	101165709	DMYMRBUWHAYZSQ-MSOLQXFVSA-N	488.298	2.398	0	40	JEAB	
O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21)Nc1ccc2c(c1)OCCO2	101169696	VDYQLVDKAIFZDT-ZWKOTPCHSA-N	459.821	2.182	0	40	JEAB	
COc1ccc(CNC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)cc1	101485800	OLXBZLDHSCAMPM-BGYRXZFFSA-N	473.595	2.213	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222898890	XLWOZPDEANEIPI-UHFFFAOYSA-N	465.597	2.257	0	40	JEAB	
COc1cc2c(cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)CCCC2	223397922	GSJMSOCUZXXJFC-UHFFFAOYSA-N	466.581	2.396	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	245230157	MPENJQIIHZLFIZ-FBROZUCGSA-N	468.506	2.484	0	40	JEAB	
CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)CCN2C)c1	257200621	AECLBOQGZJDRDR-HSZRJFAPSA-N	486.016	2.463	0	40	JEAB	
CC(C)c1nc2ccccc2n1CCCC(=O)N1CC[C@@](C)(O)[C@H](n2ccc(O)nc2=O)C1	257233963	GRNFQKRCTUNGHE-NTKDMRAZSA-N	453.543	2.427	0	40	JEAB	
COc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1	930457	OLAGAXVPPJIPAL-UHFFFAOYSA-N	465.535	2.221	0	40	JEAB	
COC(=O)c1ccc(CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[nH]2)o1	2712644	RYEPKTDVVQWYHR-UHFFFAOYSA-N	460.468	2.294	0	40	JEAB	
CC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1	6631850	GSDMVAFVTCAEGC-KBPBESRZSA-N	465.963	2.198	0	40	JEAB	
CN(CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O)Cc1cnn(-c2ccccc2)c1	8939212	ZGJGYCLLSSNCIQ-VWLOTQADSA-N	460.538	2.279	0	40	JEAB	
Cc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NC[C@H]1CCCO1)n2C	9153663	FTULTOMHKYVMED-LJQANCHMSA-N	460.534	2.307	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1)[C@@H]1CCS(=O)(=O)C1	9493381	DKYDAMJZTCQHGT-OAQYLSRUSA-N	459.564	2.137	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)O)c1	9508658	SWJDUSGSRSVWRC-MWTRTKDXSA-N	484.530	2.252	0	40	JEAB	
CCc1nnc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(OC)cc4)n3n2)s1	9578632	HXZDMJCJXUZGOB-UHFFFAOYSA-N	498.594	2.250	0	40	JEAB	
Cc1ccc(Nc2nc(N)nc(COc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1	9609268	CRUFFDQJQFOCCS-UHFFFAOYSA-N	456.528	2.106	0	40	JEAB	
O=C(NCC(=O)N(CCN1CCOCC1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1	13150862	BJBZUBDJPFTJLI-XMMPIXPASA-N	498.649	2.439	0	40	JEAB	
COc1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2COCCO2)cc1	13512974	DPAVGCVCLYENKO-FQEVSTJZSA-N	458.536	2.451	0	40	JEAB	
Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCc1nc2ccccc2c(=O)[nH]1	15019774	SFKOAWGZIKEOKZ-UHFFFAOYSA-N	456.553	2.310	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)C[C@@H](C)O1	16044320	CEMDDCIWZDMJPP-IAGOWNOFSA-N	466.581	2.287	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1C	16587026	LZSVGTWNPMZZGU-HNNXBMFYSA-N	451.520	2.135	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F	18236780	ILLDVVPCOAWUCZ-QHCPKHFHSA-N	486.569	2.419	0	40	JEAB	
CCc1nnc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)s1	20416361	QESMRUVWVGEEDC-UHFFFAOYSA-N	485.592	2.065	0	40	JEAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c1	20494692	SOCSCSKYIFAZQA-QGZVFWFLSA-N	480.612	2.253	0	40	JEAB	
CC(C)[C@H](C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	20897672	DFFPUZJTZDAWBA-SFHVURJKSA-N	481.615	2.015	0	40	JEAB	
CCOC(=O)c1sc2nc([C@H](C)Sc3nnnn3C[C@H]3CCCO3)[nH]c(=O)c2c1C	21739471	GBHTWAGSUHDULS-WDEREUQCSA-N	450.546	2.489	0	40	JEAB	
Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)c1C	23257277	VNLWONYKVDCMPX-XMMPIXPASA-N	463.626	2.250	0	40	JEAB	
Cc1cc(NC(=O)[C@H](C)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)on1	23264311	INIGJZMGCLZSFR-AWEZNQCLSA-N	455.437	2.465	0	40	JEAB	
C[C@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1=O	23701384	GIVKXOGRKBSNBM-IEBWSBKVSA-N	465.579	2.010	0	40	JEAB	
CCOc1ccc(N[C@@H](C)C(=O)NC(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCC1	28853516	YUSRVAHPXPDMRB-HNNXBMFYSA-N	452.577	2.439	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(N)=O)CC2)c1C	29976265	AORALRRRJSBVQI-NRFANRHFSA-N	472.611	2.033	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)CC2=O)cc1	36357780	BTBITCYLWDMFHW-KRWDZBQOSA-N	454.552	2.130	0	40	JEAB	
CCN1CCN(c2nc3ncn(CC(=O)Nc4cccc(Br)c4)c(=O)c3s2)CC1	67225935	JHZYGVAASLDNPR-UHFFFAOYSA-N	477.388	2.396	0	40	JEAB	
CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	105287412	HNOGQQOTZAHPMK-JOWRDOSLSA-N	491.654	2.403	0	40	JEAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCCO)cc1	222791928	FVMPJQHFNVOSPJ-QGZVFWFLSA-N	496.029	2.097	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC1(c2ccccc2)CCOCC1	223995735	RTIMJDHOKWNKNA-UHFFFAOYSA-N	458.580	2.494	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCc1ccc(F)cc1	225127622	HJYNSBXABCGXDY-UHFFFAOYSA-N	450.532	2.147	0	40	JEAB	
CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C(C)(C)[C@@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@@]23O)NC6=O)O1	252581851	QCZUWKYBDIHUEP-RRGUOAIQSA-N	463.534	2.334	0	40	JEAB	biogenic,in-vitro
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OC)cc3)CC2=O)cc1	408660765	VGDOVWJVZFCTDK-QGZVFWFLSA-N	468.462	2.185	0	40	JEAB	
COc1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c(OC)c1	2383846	CYHLVEJPARLNMR-ZDLGFXPLSA-N	455.492	2.409	0	40	JEAB	
CC(C)C[C@H](C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2)N1C(=O)c2ccccc2C1=O	3256329	TVQXAZNKKDPOIL-GOSISDBHSA-N	450.447	2.454	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)C[S@](=O)C3)cc1	6184138	XKQNTUGDNNZQCF-PMERELPUSA-N	462.528	2.276	0	40	JEAB	
CCc1ccc2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	8790604	FVWWFMQCZSVIQM-VABHDBBGSA-N	461.518	2.077	0	40	JEAB	biogenic
C[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)Nc1ccc2c(c1)OCO2	9420609	DEBQTIROYHFDJP-HNNXBMFYSA-N	463.494	2.391	0	40	JEAB	
Cc1cc(C)cc(-c2nc(SCC(=O)NCc3ccco3)c3c(=O)n(C)c(=O)n(C)c3n2)c1	9517575	QQLKNQNUWLNJFR-UHFFFAOYSA-N	465.535	2.313	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1	9519646	RGVDSMZAUJPRQH-UHFFFAOYSA-N	483.546	2.463	0	40	JEAB	
Cc1ccsc1CN(C)C(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C	9591230	KJBRCRYLQGSXPL-NRFANRHFSA-N	493.651	2.490	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)OCc1ccc(Cl)cc1)c(=O)n2Cc1ccccc1	9635187	NIEFAKAURBKJRJ-UHFFFAOYSA-N	482.924	2.451	0	40	JEAB	
Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(C[C@H]4CCS(=O)(=O)C4)n3C)c2C)no1	9862085	RSBOVYKCRSBEIO-OAHLLOKOSA-N	463.585	2.471	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NCCO)c(NS(=O)(=O)c2ccc3c(c2)CCC3)c1	10514071	MRBHYUWFNDAFIL-UHFFFAOYSA-N	467.613	2.411	0	40	JEAB	
Cc1cc(=O)c(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)nn1-c1ccc(Cl)cc1	11015113	TXABUDRSOFWRMZ-UHFFFAOYSA-N	476.880	2.446	0	40	JEAB	
CCn1c(Cn2nnc(-c3ccccc3C)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	12559630	WBKWKNVNLRFSIV-UHFFFAOYSA-N	467.555	2.087	0	40	JEAB	
COc1ccc(CCN2C(=O)C[C@H](N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C2=O)cc1	13075928	LQRMRZRBNLALBJ-NRFANRHFSA-N	491.997	2.025	0	40	JEAB	
O=C(Nc1cccc(-c2nnn(CC(=O)N3CCN(c4ccccc4)CC3)n2)c1)c1ccncc1	13562146	MJHKYRWVSIRSBS-UHFFFAOYSA-N	468.521	2.336	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)CC2=O)cc1	14202190	DIXBAAISAHAIFG-PKOBYXMFSA-N	487.578	2.026	0	40	JEAB	
CCN1CCN([C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19527908	CNXYLOYTRVEPGT-XMSQKQJNSA-N	451.575	2.037	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1	19527955	XBIKWMFDBXVVME-QFIPXVFZSA-N	465.558	2.475	0	40	JEAB	
COc1cc(C(=O)NCCCN2CCOCC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC	22253751	XFHYSZPWKMICEE-UHFFFAOYSA-N	491.610	2.122	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)NC(=O)N[C@@H]1C	29033796	DUDHJTFELPTQHY-GFCCVEGCSA-N	479.946	2.383	0	40	JEAB	
CCOC(=O)C1=C(Cn2nc(-c3cccs3)oc2=O)NC(=O)N[C@@H]1c1ccc(OC)cc1	31760914	XIPIAPSGVQRYAO-QGZVFWFLSA-N	456.480	2.445	0	40	JEAB	
CCOc1ccc(NC(=O)CSc2nnc([C@@H](CO)NC(=O)c3ccc(OC)cc3)n2C)cc1	33400570	XCHFVPPEWRRXSB-LJQANCHMSA-N	485.566	2.417	0	40	JEAB	
CC(=O)c1cccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)c1	65101324	QVCIEMVNAQZMBA-UHFFFAOYSA-N	494.577	2.189	0	40	JEAB	
O=C1CCCC(=O)N1CCS(=O)(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1	77101075	AUIICTGCAQSKJQ-UHFFFAOYSA-N	490.529	2.306	0	40	JEAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1c[nH]c2ccccc12	101174831	CXVLMUPQMVXGBU-VUIMFUHJSA-N	481.555	2.476	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(O)cc2)[C@H]31	169678354	NAGBRRLNSAIHDO-HSRMGQKVSA-N	472.544	2.088	0	40	JEAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3C)c2)n1	226053673	LFNGCSMSULIWEF-UHFFFAOYSA-N	498.561	2.092	0	40	JEAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCCN2CCOCC2)C1	408701198	TZAGNKYGVNKDAI-HXUWFJFHSA-N	467.632	2.058	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CSc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1	409392294	RCCIXZUCDKWCAH-UHFFFAOYSA-N	480.550	2.391	0	40	JEAB	
COc1cccc(CN2CCC3(CCCCOCCCNC(=O)[C@H](C)NC3=O)CC2)c1OC	643565651	LVKRTFGBBCZJFA-IBGZPJMESA-N	461.603	2.498	0	40	JEAB	
COc1cccc(CN(C)CC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1	2650562	GUIZFLBXEZXVHF-UHFFFAOYSA-N	479.581	2.297	0	40	JEAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=N[C@@]12c1ccccc1	8017089	DKVFGXRFHOVIDM-JANCLWMGSA-N	471.542	2.212	0	40	JEAB	
C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccccc1-c1ccccc1	8719286	LWUSFRKAVFKZPW-FUHWJXTLSA-N	483.546	2.389	0	40	JEAB	
O=C(NCc1ccc(Cn2cccn2)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	8882015	STZPHEQXMARKIT-UHFFFAOYSA-N	463.563	2.409	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CN1Cc1ccccc1	9244870	IQZQSWYVHNCULE-GSTVHYHFSA-N	453.564	2.180	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	9288727	KTVILXFDTPIDQD-KXBFYZLASA-N	461.515	2.275	0	40	JEAB	
COc1cc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)cc(OC)c1OC	9349134	MGUINUYKPMYPLC-MRXNPFEDSA-N	452.504	2.321	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)c(=O)[nH]c1=O	9390397	APHJMZBBYLOUCG-UHFFFAOYSA-N	493.545	2.212	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cccs2)c1	9511951	VMKVELYXMZRION-UHFFFAOYSA-N	459.615	2.416	0	40	JEAB	
O=C(c1cccc(N2CCCC2=O)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9533056	SIMUIKZJRSDAPO-UHFFFAOYSA-N	453.564	2.449	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)c1	9577729	GYYVSWPXTUKMSM-FQEVSTJZSA-N	479.986	2.127	0	40	JEAB	
CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(OCC)c(OCC)c2)s1	9600178	FJOJPGFFCRUGFX-UHFFFAOYSA-N	468.557	2.359	0	40	JEAB	
CCCCn1c(CCC(=O)N2CC(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2CCC	9988874	YENUWSUKTUOONP-UHFFFAOYSA-N	452.515	2.014	0	40	JEAB	
CCOc1ccc(NC(=O)c2cc(C)c(C)c(S(=O)(=O)NC)c2)cc1S(=O)(=O)N(C)C	12690139	JDBLGESNMOZAAQ-UHFFFAOYSA-N	469.585	2.113	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccccc3)CC2)cc1OC	12773336	UIDUOUCHBLBBIM-UHFFFAOYSA-N	456.524	2.241	0	40	JEAB	
CCOC(=O)[C@H]1CSCCN1CN1C(=O)N[C@@](C)(c2ccc(Br)cc2)C1=O	12909408	YHICBFVVJDRMQC-KDOFPFPSSA-N	456.362	2.154	0	40	JEAB	
Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	13120905	QLTNFJIPKXXDHA-UHFFFAOYSA-N	491.664	2.234	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nnc1-c1ccco1	14244606	HJAMSUHERZECCV-IBGZPJMESA-N	483.550	2.161	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1	14823987	YCANXMJTLYDCHS-UHFFFAOYSA-N	478.498	2.438	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(F)cc5F)CC4)ncnc32)cc1	15884187	ZUVXLTWXJAMPJJ-UHFFFAOYSA-N	487.492	2.008	0	40	JEAB	
O=c1c(C(c2ccc(O)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2	18120469	DLDPNBJLPYKOIN-UHFFFAOYSA-N	472.548	2.089	0	40	JEAB	
O=C(OCCCn1c(=O)[nH]c2ccccc21)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	19628757	AELHKBLFNAFLCL-MRXNPFEDSA-N	468.535	2.124	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	22917258	UABYGOWWLLOAEB-IBGZPJMESA-N	452.555	2.327	0	40	JEAB	
COc1cccc(NC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)c1	22996676	BVNQEMYBEZRCNK-UHFFFAOYSA-N	460.556	2.000	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)c(F)c1	23674256	FJBSDRNQCDHLOM-UHFFFAOYSA-N	460.594	2.302	0	40	JEAB	
CCOc1ccc(OCC(=O)N2CCN(c3nc4c(C)nn(C)c4c(=O)n3C(C)C)CC2)cc1	28559116	ZISZZJACBMXODQ-UHFFFAOYSA-N	468.558	2.146	0	40	JEAB	
O=C(NCC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)c1ccco1	32736218	ZHNJTSRWNKOUAK-UHFFFAOYSA-N	483.575	2.380	0	40	JEAB	
O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCN(CC(=O)N2CCCC2)CC1	35343890	WEKCVYAIZPQYMY-UHFFFAOYSA-N	460.629	2.200	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC4)[nH]c(=O)c32)cc1	38828417	HZVKIUIITNBPRM-MRXNPFEDSA-N	453.499	2.392	0	40	JEAB	
Cc1ccccc1N1CCN(c2nccn3c(=O)n(CC(=O)Nc4ccc(F)cc4)nc23)CC1	49400114	LBMHFWYVNYBWII-UHFFFAOYSA-N	461.501	2.304	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)nc1	96143174	XGSDZYFAFOCDBI-HXUWFJFHSA-N	466.007	2.114	0	40	JEAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101174995	PBKBQPGPUJJZBR-YEIWLDHTSA-N	485.587	2.060	0	40	JEAB	
CCOCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(OC)ccc1OC	108856516	ZZHUVCINZSCKHB-UHFFFAOYSA-N	450.557	2.438	0	40	JEAB	
CC[C@@H](Oc1ccc(F)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224475489	BKHJIFLQOAKKEE-OAQYLSRUSA-N	466.531	2.199	0	40	JEAB	
NC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)C1	257225098	FEUKMUITBIOKLK-HSZRJFAPSA-N	457.962	2.029	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)cc1Cl	260895243	HIEGYIOJNZVBEO-UKRRQHHQSA-N	454.932	2.459	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)CC1	408713510	DMJCLGFDKGHOIE-MRXNPFEDSA-N	456.536	2.037	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)CSc1nnc(CNC(=O)Cc2ccc(OC)cc2)n1C	409357008	IACFDBDZSIQSPK-UHFFFAOYSA-N	483.550	2.200	0	40	JEAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)c2ccccc2F)CCCCOC[C@@H](O)[C@H]1O	643551484	LBSMYXNKKGRSJV-OTUUDDROSA-N	482.593	2.078	0	40	JEAB	
CN1CCOCCCCC2(CCN(C(=O)CN3CCOCC3)CC2)COc2ccccc2C1=O	643580128	REFWJAFYKBULKJ-UHFFFAOYSA-N	473.614	2.279	0	40	JEAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@H](C)C(=O)O	2089465	VRHDZGDUAKOJQD-DZZSIBQASA-N	457.414	2.218	0	40	JEAB	
O=C(COc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3557235	ILSUJKKLXDHWTI-UHFFFAOYSA-N	452.916	2.023	0	40	JEAB	
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C	5542190	SWOVJOSFBUHPNM-MOPGFXCFSA-N	463.575	2.333	0	40	JEAB	
CCn1c(SCC(=O)NCc2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9126235	CYEPLZCNPSBLAE-UHFFFAOYSA-N	464.569	2.079	0	40	JEAB	
O=C(COC(=O)CSCC(=O)N1CCOCC1)Nc1ccc(OCc2ccccc2)cc1	9592481	JYZMXVAABZIYCG-UHFFFAOYSA-N	458.536	2.339	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)n(C)c1=O	9672143	BGBZCNUGSPYMMB-UHFFFAOYSA-N	455.902	2.444	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(OC)cc4OC)[C@H]3C2=O)cc1	9835980	ZPHJVUHJYOLVTQ-VQTJNVASSA-N	453.455	2.034	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	10215112	LEUOELSVDPFCJW-QFIPXVFZSA-N	488.591	2.255	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1c1cc(OC)ccc1OC	10433671	GNOMTRVWZSEIRQ-HXUWFJFHSA-N	478.498	2.488	0	40	JEAB	
COc1ccccc1NC(=O)c1cnc(SCC(=O)NCCc2ccccc2)n(C)c1=O	12236935	JJWRXIZGPQZPRD-UHFFFAOYSA-N	452.536	2.492	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O	12810046	XZPQPKSFYPBICL-OAQYLSRUSA-N	467.463	2.056	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)c1	13009401	IFBJNSXEPJIUNF-UHFFFAOYSA-N	472.571	2.116	0	40	JEAB	
C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O	13127558	ZIYVENRMKIYODG-SBUREZEXSA-N	473.551	2.158	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N(CC(=O)O)C(=O)[C@H]12	13371007	FBFLAKLJZPCBTA-SVGDUVRUSA-N	456.545	2.303	0	40	JEAB	
COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(C)c12	13609945	UTIQYVGGUFNCOR-HSZRJFAPSA-N	492.528	2.472	0	40	JEAB	
COc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1c(C)noc1C	13778631	QZNGUKKKTIIIDM-UHFFFAOYSA-N	459.524	2.499	0	40	JEAB	
COc1cc(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)ccc1OCC(=O)N1CCOCC1	14190323	DTUVZEYSJADUAS-KRWDZBQOSA-N	465.510	2.005	0	40	JEAB	
C[C@H](Sc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C)C(=O)Nc1nccs1	15019764	ZOWDDFUJEVJZGV-LBPRGKRZSA-N	452.587	2.357	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)C(=O)[C@@H]2C)cc1	16046889	PFROGPDJAFHEQE-GHTZIAJQSA-N	469.563	2.368	0	40	JEAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N/C(C)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	20329481	KAWHHUITHCFZOW-RUAJRXAUSA-N	476.489	2.407	0	40	JEAB	
C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	21128605	KBIQWKBTCTVZLQ-CHWSQXEVSA-N	499.467	2.276	0	40	JEAB	
CCOc1ccc(N2C[C@H](NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1	22664528	VHRFEMNIDFMTQJ-LJQANCHMSA-N	466.538	2.447	0	40	JEAB	
CC[C@H]1CN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)CCO1	23190307	PBGIPCLDXUGXKY-LEWJYISDSA-N	489.594	2.181	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1	32863085	BUMQBCPNKXQSHA-MRXNPFEDSA-N	461.540	2.244	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)c1nc(NCc3ccco3)ncc1Cl)C2=O	32922080	UJDIVFFVDLBAIP-UHFFFAOYSA-N	490.904	2.024	0	40	JEAB	
O=C(NCc1ccc(Cl)cc1)C1CCN(c2ncccc2S(=O)(=O)N2CCOCC2)CC1	33301095	OIXULWQZAKZJTK-UHFFFAOYSA-N	479.002	2.289	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2CC(=O)C(C)(C)C)n(C)c1=O	56978321	UNIWVEPRNLOQQG-UHFFFAOYSA-N	487.004	2.025	0	40	JEAB	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100568472	GTKSQXWEKXVIIJ-JZSKPWMVSA-N	457.530	2.018	0	40	JEAB	
COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)N2CCOCC2)cc1	105534405	CPOOMBYFLRSAFN-OSPHWJPCSA-N	473.595	2.345	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCCO2	113965008	IYHKLLBXXYAVDZ-UHFFFAOYSA-N	459.568	2.353	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c1	138895236	DAZASAAFVZPYSS-HNNXBMFYSA-N	457.870	2.218	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223660739	REESNGCYIDZXPL-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)s1	223737235	CRFIWVPLIILNNP-UHFFFAOYSA-N	487.607	2.410	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224033996	AOTCGFIULNKJAX-OAHLLOKOSA-N	483.537	2.293	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1	224149994	IZMIOBCAGOIFRD-UHFFFAOYSA-N	464.978	2.170	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225031915	FRMQEWIIJPDTDE-MSOLQXFVSA-N	471.579	2.472	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	225199487	WUOFAGCWHWOFLL-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1	225314636	VJURIZWGEFWIPR-UHFFFAOYSA-N	453.586	2.117	0	40	JEAB	
CCn1c(=O)oc2cc(NC(=O)CN3CCC4(CC3)CCC(C)(C)N(S(C)(=O)=O)C4)ccc21	257246538	IUPCDLOLZHZUPA-UHFFFAOYSA-N	478.615	2.469	0	40	JEAB	
O=C1NCCNC(=O)C2(C/C=C/COc3ccccc31)CCN(C(=O)c1ccn(C(F)F)n1)CC2	257261164	LGAHQHBWTDHHDE-ONEGZZNKSA-N	487.507	2.386	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)c(OC)c1	408668571	VCXDIDWOXLHDKK-INIZCTEOSA-N	468.462	2.274	0	40	JEAB	
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Cl)cc1	409027545	FMDZJYZRNRHBSX-UHFFFAOYSA-N	465.959	2.179	0	40	JEAB	
CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](CC(C)C)C(=O)N1	643563464	WYFPGCPHZVGYMI-NZSAHSFTSA-N	461.559	2.104	0	40	JEAB	
CC(C)NC(=O)C[C@@H]1c2nc(NC(=O)N3CCOCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222282	UMTCQRUSGKKXOT-FJPMOXAOSA-N	494.658	2.337	0	40	JEAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)NCC(=O)N(CCc2ccccc2)CC(=O)NCc2ccco2)cc1	4355987	CZBQIVGAJOGMSU-UHFFFAOYSA-N	469.563	2.254	0	40	JEAB	
Cc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(F)cc2)c1	8445410	PKXHSIAHTLMJOY-FQEVSTJZSA-N	462.359	2.113	0	40	JEAB	
Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N1CCOCC1	9533578	ORMWCRYRBGSKKL-UHFFFAOYSA-N	461.540	2.100	0	40	JEAB	
O=C(NCCc1ccc(F)cc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	9743935	SZQAEYVLHCCMIV-HXUWFJFHSA-N	479.549	2.373	0	40	JEAB	
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1	12867489	BOIATZUCNUEUDW-UHFFFAOYSA-N	462.557	2.042	0	40	JEAB	
C[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	12995681	QWUWXFLWEHMGGU-CVEARBPZSA-N	476.574	2.390	0	40	JEAB	
CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccccc21	12999900	VIWDALGNPKVNJG-UHFFFAOYSA-N	476.986	2.400	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1	13502847	JTOHHTAMQJVPSY-NZQKXSOJSA-N	491.585	2.457	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ncoc3-c3ccccc3)CC2)cc1	13565406	PXCDNZFAGZDJDT-UHFFFAOYSA-N	454.508	2.447	0	40	JEAB	
CC(C)Oc1ccc(C(=O)NCC(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1	14161597	DTXPNQVAUYZYAI-UHFFFAOYSA-N	479.530	2.002	0	40	JEAB	
COc1cccc(NC(=O)[C@@H](C)OC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c1	14242913	RSCQRCIZEPAATJ-KUHUBIRLSA-N	459.524	2.329	0	40	JEAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2ccccc21	15953577	DPBPWXVZFNJJOC-ZRCGQRJVSA-N	461.474	2.228	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCOCC2)cc1	19556026	GXYNZEIZCCKGPZ-QFIPXVFZSA-N	462.510	2.002	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC	20548295	PMUBMKVTKCAKNX-BTKWVRSESA-N	463.534	2.323	0	40	JEAB	
COC(=O)c1cc(C)sc1N1C(=O)[C@H]2CN[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	20623143	KSVQAJLAFJINBI-UHBVIIIMSA-N	490.335	2.162	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3CCSCC3)n[nH]2)cc1S(=O)(=O)N1CCCCC1	21806468	GKPXUIKPANGZBF-UHFFFAOYSA-N	450.586	2.449	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCCN1C(=O)c2ccccc2C1=O	22527440	SWSBMZSHCLRMBS-UHFFFAOYSA-N	471.535	2.495	0	40	JEAB	
C[C@@H](OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)Nc1ccc(N2CCCCC2)cc1	24975471	PDNVXYGWBXOSFU-MRXNPFEDSA-N	458.540	2.045	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(NC(N)=O)cc3)CC2)cc1	25880528	PWVYRZMDTOGYDY-UHFFFAOYSA-N	474.539	2.393	0	40	JEAB	
COc1cccc(C(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)c1	29110490	NYLUMAJPCUMNAF-UHFFFAOYSA-N	457.552	2.078	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1Cl	31772951	IHRILGXLKIAQFT-OAHLLOKOSA-N	479.985	2.110	0	40	JEAB	
CCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)ccc21	32736691	UMZHXMFSOOPBAW-LJQANCHMSA-N	483.546	2.102	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)c(N2CCCC2)c(N)n(Cc2ccccc2)c1=O	32958201	ZWUNORSVBSWZBV-UHFFFAOYSA-N	491.548	2.056	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCCN(c4ncccn4)CC3)c2c1	36352803	CWNWRDILJGXDDA-NRFANRHFSA-N	466.498	2.099	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(Cc4ccccc4)C3)CC2)c1	48339856	MSJKBUGUHNQAMA-OAQYLSRUSA-N	487.622	2.449	0	40	JEAB	
NS(=O)(=O)c1ccc(CCn2c(SCCCN3CCCC3=O)nc3ccccc3c2=O)cc1	62569614	AZGPQTRNHKKWJT-UHFFFAOYSA-N	486.619	2.391	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(CC(=O)Nc2ccccc2Cl)CC1	96304937	WEOJUWPXVFQFHS-INIZCTEOSA-N	458.946	2.330	0	40	JEAB	
COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c2ccccc12	222630343	QCJUYXOLMFZSBP-UHFFFAOYSA-N	455.536	2.361	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225031827	FRMQEWIIJPDTDE-QZTJIDSGSA-N	471.579	2.472	0	40	JEAB	
O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	225083562	XFVYFZYMCVOZTD-UHFFFAOYSA-N	464.503	2.466	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225208768	NZTGAGWLRPYPFE-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
CS(=O)(=O)N1CCN(Cc2ccnc(N3CCCCC3)n2)C[C@@H](COc2ccccc2)C1	257261594	LIADLEZZBASLTE-HXUWFJFHSA-N	459.616	2.239	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257328901	XHNNPPGNAGITPQ-OAQYLSRUSA-N	458.024	2.315	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704918	VQVCAPPAXQKVCP-ZDUSSCGKSA-N	494.522	2.055	0	40	JEAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(CC1CCCCC1)C2	514287657	WGANXEWPWSWQEE-AKNSVXHUSA-N	485.625	2.247	0	40	JEAB	
CCCc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1	1505840565	BRLYMULUBJNKER-XNBWIAOKSA-N	466.483	2.101	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	911614	HADNMBSQWBYIQB-JKALPCAWSA-N	452.488	2.317	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@H]1c1ccc(OC)c(OC)c1	1471268	VGYGJYAOVJTNRY-HXUWFJFHSA-N	463.490	2.485	0	40	JEAB	biogenic
O=C(O)CN1C(=O)/C(=c2\sc3nc(-c4cccc5ccccc45)nn3c2=O)c2ccccc21	3650899	ZUTRXYLSLMUYEI-VXPUYCOJSA-N	454.467	2.320	0	40	JEAB	
CCOC(=O)CNC(=O)CNC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1	4958399	KYNQBWHMIZXOQE-UHFFFAOYSA-N	459.546	2.364	0	40	JEAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3)[C@@H]1CCS(=O)(=O)C1	9003968	SISXZMKEQBSYIZ-GFCCVEGCSA-N	455.627	2.002	0	40	JEAB	
COc1ccc(CCn2c(SCC(=O)Nc3cc(C)n[nH]3)nc3nccnc3c2=O)cc1OC	9405290	BMIUIZDWDVJAJN-UHFFFAOYSA-N	481.538	2.209	0	40	JEAB	
CCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1	9849308	OIEOQWAOFBHTFR-UHFFFAOYSA-N	477.500	2.476	0	40	JEAB	
CS(=O)(=O)N1CCCc2cc(C(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)ccc21	9853698	KIKLGFNJIFKNBO-UHFFFAOYSA-N	483.637	2.043	0	40	JEAB	
CCn1c(CN2CCCCCC2=O)nnc1SCCN1C(=O)c2ccccc2S1(=O)=O	11379957	APWNAAWSARVPNV-UHFFFAOYSA-N	463.585	2.137	0	40	JEAB	
Cc1ccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1	12265018	VOZVOHJHQGJGME-OAHLLOKOSA-N	479.580	2.193	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O	12599668	MXAKXIUUUYNCPG-HSZRJFAPSA-N	470.551	2.059	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)c1C	12895141	SMNVBFQENONQGW-GCJKJVERSA-N	465.641	2.207	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	12900585	KCYWLJXGKNZHBW-IMIIHFCZSA-N	458.518	2.168	0	40	JEAB	biogenic
CCCn1c(N)c(C(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)c(=O)n(C)c1=O	12975805	OLDYNBCMVCOMKA-UHFFFAOYSA-N	475.567	2.286	0	40	JEAB	
Cc1ccc(-n2nc(C)cc2NC(=O)CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1	13128192	JQYBCNBAUVBGLP-UHFFFAOYSA-N	472.571	2.039	0	40	JEAB	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1Br	16562633	MROOLRNQQZIHKV-UHFFFAOYSA-N	466.401	2.414	0	40	JEAB	
COc1cc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nccnc32)cc1Cl	16841566	FQJWTOHPGAFSQS-UHFFFAOYSA-N	499.886	2.450	0	40	JEAB	
C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O	20466972	NNWBKAZWOCFVGA-GDQGXXANSA-N	486.657	2.088	0	40	JEAB	biogenic,in-vitro
Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c1	20638861	PSVREOLTIHFCRZ-JOCHJYFZSA-N	484.000	2.126	0	40	JEAB	
COc1ccc([C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c2nccn2C)cc1	22750346	PTVCQSXFSIZUAZ-QUCCMNQESA-N	487.582	2.340	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1	23144797	LCJKRHFQPUKTMC-UHFFFAOYSA-N	466.990	2.233	0	40	JEAB	
CCN(CC(=O)NCC(=O)Nc1cccc(Cl)c1C)CC(=O)Nc1ccc2c(c1)OCCO2	23330043	VLEAPOLGHMNDSK-UHFFFAOYSA-N	474.945	2.435	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O	23718010	OCTGEOPWUGTIQK-RUZDIDTESA-N	470.570	2.297	0	40	JEAB	
CC(C)(C)C(=O)/C=c1\s/c(=C/c2cccs2)c(=O)n1Cc1cc(=O)n2ccsc2n1	34720475	RWZUFKDQMSQHMY-APPSXPISSA-N	457.602	2.314	0	40	JEAB	
COc1ccc(-c2ccc(=O)n(CC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)n2)c(F)c1	44891653	INRFOFXOCYZKEC-UHFFFAOYSA-N	457.483	2.263	0	40	JEAB	
Cc1ccc(NC(=O)CNc2cc(CO)ccc2Cl)cc1S(=O)(=O)N1CCOCC1	58225062	OVOMTBFHOFRAEN-UHFFFAOYSA-N	453.948	2.212	0	40	JEAB	
Cc1nc(-c2cccc(Cl)c2)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1CCO	67301720	XQZLSKBHASKXAA-UHFFFAOYSA-N	455.898	2.452	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2cnc3nc(N4CCCCC4)sc3c2=O)cc1OC	67316974	HYWXIEDHQPIUPK-UHFFFAOYSA-N	457.556	2.219	0	40	JEAB	
O=C(Cc1csc(N2CCNC2=O)n1)Nc1ncn(Cc2ccc(Br)cc2)n1	89787966	XIZILSAOHVNVGG-UHFFFAOYSA-N	462.333	2.256	0	40	JEAB	
CC(=O)N1CCC2(CC1)C[C@H](CC(=O)N1CCN(C(=O)[C@@H]3CCCO3)CC1)c1ccccc1O2	96268132	UJVYMNSMORETJF-REWPJTCUSA-N	469.582	2.174	0	40	JEAB	
COc1cc(OC)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)cc1Cl	101166637	BWTZQRSECXVRDF-ZWKOTPCHSA-N	461.837	2.428	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)c1	222550322	RRMCUCJYBLRAAK-QGZVFWFLSA-N	495.623	2.260	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225058352	PLKJFHGSQKFZAM-GOSISDBHSA-N	489.594	2.167	0	40	JEAB	
COCCOc1cc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OC	257245875	IRLJBZZDKOIGII-SANMLTNESA-N	455.599	2.479	0	40	JEAB	
CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)[C@](F)(Cc3ccccc3)NC(C)=O)CC2)n1	257289390	PYJXDTJJEAWFOS-DEOSSOPVSA-N	455.534	2.069	0	40	JEAB	
Nc1ccn([C@@H]2O[C@@H](CO[C@@H]3CCCCO3)[C@@H](O[C@@H]3CCCCO3)[C@H]2O[C@@H]2CCCCO2)c(=O)n1	5063180	IYNSAKUTPCUQER-FSHXSDDESA-N	495.573	2.090	0	40	JEAB	
Cc1ccc(NC(=O)Cn2cnc3ccc(Cl)cc3c2=O)cc1S(=O)(=O)N1CCOCC1	9125426	OOWLPVABZKUTEX-UHFFFAOYSA-N	476.942	2.018	0	40	JEAB	
CCOc1cc(C(=O)CCC(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)ccc1O	9883996	HIJLPEVMVUPEKN-UHFFFAOYSA-N	472.450	2.417	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)CSc1nnc2n(C)c(=O)c3ccccc3n12)c1ccccc1	10422895	GOPAXMIEUPXHFY-IBGZPJMESA-N	459.535	2.313	0	40	JEAB	
COc1ccc(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cn1	12522085	BFVQKLLFPOHNFQ-GOSISDBHSA-N	467.551	2.443	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)C1=O	12554952	DRQNTXMJUNNEDQ-HSZRJFAPSA-N	481.534	2.280	0	40	JEAB	
Cc1sc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc1-c1ccc(Br)cc1	12573075	HZIHNPNVJPLKAO-UHFFFAOYSA-N	489.355	2.267	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	12635692	KVLSWAOUJDUDDR-UGCAPWQASA-N	468.506	2.484	0	40	JEAB	
CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccccc21	12774289	NCXWBMTZSTVAAF-UHFFFAOYSA-N	478.521	2.024	0	40	JEAB	
COC(=O)[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	12919451	LVVJPIBOCZGEMK-JTQLQIEISA-N	456.870	2.437	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(CN1CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC1)C2=O	13117299	POYVWYBSISCZOZ-UHFFFAOYSA-N	484.988	2.466	0	40	JEAB	
O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13128066	NCGFKTZNHMIAJL-UHFFFAOYSA-N	494.953	2.419	0	40	JEAB	
COCCn1nnnc1[C@H](c1ccc(OC)cc1OC)N1CCN(c2ccccc2F)CC1	19594005	WXNBVPRWKQXBRM-QFIPXVFZSA-N	456.522	2.387	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)CC2	20566852	SSAUVAYJHIVPOA-UHFFFAOYSA-N	453.539	2.135	0	40	JEAB	
O=C(CCCCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(N2CCOCC2)nc1	22189101	BGCNHRNZMGZDIB-UHFFFAOYSA-N	457.556	2.156	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)cc1Cl	22248153	CYLLHWIDDZOUMZ-LJQANCHMSA-N	452.960	2.487	0	40	JEAB	
COCCn1nnnc1[C@@H](c1ccc(OC)cc1)N1CCN(Cc2ccccc2OC)CC1	22928870	ZWBHILBIGJHZPP-HSZRJFAPSA-N	452.559	2.244	0	40	JEAB	
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1	24030340	XTLWSPYDPASYRP-UHFFFAOYSA-N	472.571	2.087	0	40	JEAB	
Cc1cc(N2CCN(C(=O)[C@H](NC3=NS(=O)(=O)c4ccccc43)C(C)C)CC2)nc(C(C)C)n1	32808923	SFUCXJUGNVIIAI-OAQYLSRUSA-N	484.626	2.320	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C[C@H](C(N)=O)Oc3ccccc32)c1	36389800	LKSKYTUFNWPKJA-JOCHJYFZSA-N	480.546	2.203	0	40	JEAB	
O=C(Cn1nc2c3cc(-c4ccc(F)cc4)nn3ccn2c1=O)Nc1ccc2c(c1)OCCO2	38487193	IKBCSHSPRHARTK-UHFFFAOYSA-N	460.425	2.360	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2Cc1ccc(F)cc1	57015994	GDHDJAHRNLVMQQ-UHFFFAOYSA-N	466.492	2.072	0	40	JEAB	
COc1ccc(CNC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)cc1OC	67219683	OSWGRAZTCSKELS-UHFFFAOYSA-N	488.548	2.096	0	40	JEAB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)C2=O)cc1	97674639	QDSHKHPCLPFMMS-IRUWDQCASA-N	493.545	2.010	0	40	JEAB	
COc1ccccc1CCC(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1	97943475	BVJQUJUZIXNSGD-HSZRJFAPSA-N	475.549	2.475	0	40	JEAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101174931	XGXXEIWXQFJSIG-RZXONCOESA-N	499.614	2.450	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3O[C@@H](C)C(=O)OC)C2=O)o1	108204752	MAJWHCRGRVMSEO-XBUHWIKASA-N	458.423	2.108	0	40	JEAB	
Cc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1Cl	164444079	JPSNSZQKSMBZII-UHFFFAOYSA-N	479.986	2.488	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C1=O	217620211	NAGBRRLNSAIHDO-WLDADXRJSA-N	472.544	2.088	0	40	JEAB	
O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3ccccc3C(F)(F)F)[C@@H](O)[C@H]2O1)N1CCC(F)(F)C1	225518295	WHCVUGGRDBVBME-ZLJHSHKTSA-N	464.431	2.339	0	40	JEAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)C2CCCCC2)cc1OC	226013157	BWYCOKSRISTDRV-UHFFFAOYSA-N	483.616	2.054	0	40	JEAB	
C[C@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C/c3ccc4c(c3)OCO4)C1=O)CS2	229735001	RFPSBHYZZFDAJO-AEHRLOOUSA-N	475.548	2.022	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2cccc(Br)c2)cc1	408601664	BDDUGHSSVUVSSA-UHFFFAOYSA-N	496.427	2.401	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409253901	YLLZMJYPUAPUKK-OAHLLOKOSA-N	465.959	2.080	0	40	JEAB	
COc1cc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OCCN(C)C	585273865	SMPWFWSIMVYXNP-HHHXNRCGSA-N	468.642	2.395	0	40	JEAB	
Cc1noc(C)c1C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	585287540	YRKFWNPTZAOKPK-HSZRJFAPSA-N	477.945	2.484	0	40	JEAB	
COc1cc(CNC[C@]2(O)CN(C(=O)Cc3ccc(Cl)cc3)CC[C@H]2O)cc(OC)c1OC	585289924	MYATYLMULVOVMU-QPPBQGQZSA-N	478.973	2.022	0	40	JEAB	
O=C(CSc1nnc2ccccn12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	2619040	XGXGVNZFGJLIBP-UHFFFAOYSA-N	451.961	2.008	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1F	3346853	PEQYUHNBBXDCMG-GOSISDBHSA-N	469.897	2.257	0	40	JEAB	
O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	3441410	RQYSYMWFVGUNGJ-UHFFFAOYSA-N	490.509	2.080	0	40	JEAB	
CCOC(=O)c1c(C)oc(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C(N)=O	8719012	LLMTXPZVCHAYQQ-UHFFFAOYSA-N	496.398	2.414	0	40	JEAB	
COCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC	8873524	BWICMQXWYAYUOQ-UHFFFAOYSA-N	457.346	2.416	0	40	JEAB	
COCCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CCC3)sc(C(N)=O)c1C	9069928	YAETVSAIQLDXCA-UHFFFAOYSA-N	466.537	2.304	0	40	JEAB	
O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NCCc1ccccc1	9183866	LJGSBMZDPOHFFX-LJQANCHMSA-N	461.559	2.092	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3	9562616	CDVYDPGRPQOOGO-UHFFFAOYSA-N	482.562	2.396	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1	9580502	CNLMVPZAJQKUGR-QFIPXVFZSA-N	489.528	2.149	0	40	JEAB	
Cc1ccc(NC(=O)C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)cc1F	9708545	XSCZGJXMKOYRQV-UHFFFAOYSA-N	461.515	2.112	0	40	JEAB	
O=C(CNc1ccccc1C(=O)NCc1ccco1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9793465	VZRHOVFOOKEYHH-UHFFFAOYSA-N	498.561	2.281	0	40	JEAB	
COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1	9830948	TUNLZZQQWAMPJL-UHFFFAOYSA-N	475.892	2.325	0	40	JEAB	
Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)CNC(=O)c3ccccc3)cc2)cc1	10000470	XAXYLDLTOSBYCK-UHFFFAOYSA-N	488.496	2.486	0	40	JEAB	
CCOc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1	12786113	FENINXPTGXGODN-LJQANCHMSA-N	453.539	2.091	0	40	JEAB	
COc1cccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)CC2=O)c1	12864414	BFVZFZXSRLQZRE-IBGZPJMESA-N	471.579	2.198	0	40	JEAB	
C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	13163515	HYFFFSBBMBXLNX-WBVHZDCISA-N	480.616	2.146	0	40	JEAB	
COCCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13509305	RHXLSBVPKBMDHD-DEOSSOPVSA-N	488.504	2.092	0	40	JEAB	
Cn1nc(C(=O)N2CCOCC2)cc1C(=O)Nc1cnn(COc2ccc(F)cc2Cl)c1	13961550	MNQJXLVTXLRZMI-UHFFFAOYSA-N	462.869	2.170	0	40	JEAB	
Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1S(=O)(=O)N1CCCCC1	14250831	UXEJMBXKZNVLKW-INIZCTEOSA-N	473.551	2.453	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)/C=C/c1ccccc1F)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	16013861	LYUXXLAMAPVCQL-ZHACJKMWSA-N	473.549	2.075	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1nc(=O)c2ccccc2[nH]1	21133985	YWDOYYYBZHNJTE-MRXNPFEDSA-N	469.567	2.167	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)COc2cccc(N3CCCC3=O)c2)N2CCOCC2)cc1OC	22703129	NXHDVKFDKPHHPJ-JOCHJYFZSA-N	483.565	2.399	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCN(C)CC2)cc1	22872913	XJSLYQVFHATNCD-HSZRJFAPSA-N	459.554	2.217	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1	24764177	XJMPNEHXGFLQBR-UHFFFAOYSA-N	494.610	2.049	0	40	JEAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc2c(c1)nc(CN1CCOCC1)n2CCO	36360933	UXBVRTXBNNJBRL-HSZRJFAPSA-N	468.510	2.159	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1OC	44857301	NCLNZWSYLPFREE-UHFFFAOYSA-N	461.584	2.382	0	40	JEAB	
Cc1ccc(N2CC[C@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1C	58004874	IQYLKTMJJOBFIQ-LJQANCHMSA-N	475.542	2.455	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1	102280136	UFJFUTSOOZHZJT-QQKIIAJMSA-N	498.586	2.004	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c[nH]c2c1	205693825	HCNSAQHEJBVFLS-IYPVNNRCSA-N	478.505	2.378	0	40	JEAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	223254716	VHAPWBIQWPHATO-QHCPKHFHSA-N	489.638	2.443	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1cccc(N2CCCC2=O)c1	225117491	AOLOIYUVQZVGKV-UHFFFAOYSA-N	459.568	2.321	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCCC2)cc1	6239857	XSWBMUVTBLOYLF-QFIPXVFZSA-N	460.494	2.485	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCCCCC1)OCO3	8617350	OGDDSGHWIILRTD-HRAATJIYSA-N	452.515	2.388	0	40	JEAB	
COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)ccc23)cc1	8876302	DNYLPSPUGWKGPV-DEOSSOPVSA-N	496.516	2.497	0	40	JEAB	biogenic
O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	9257811	RXVRLLPCJMLOIG-QGZVFWFLSA-N	480.616	2.148	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)NC(=O)N[C@@H]1C	9508382	FTZNJFBMTFUYHK-CQSZACIVSA-N	477.473	2.158	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1OC	9761806	WGWNUJJRPYFAOJ-UHFFFAOYSA-N	453.451	2.444	0	40	JEAB	
O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	9836277	VNORVSOBAOUGQR-UHFFFAOYSA-N	492.601	2.317	0	40	JEAB	
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9884653	UTZBXWRAIWKHRF-NRFANRHFSA-N	482.606	2.182	0	40	JEAB	
Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2ccccc23)cc1C	9909503	PMBIASQKKYNLFP-UHFFFAOYSA-N	464.551	2.429	0	40	JEAB	
COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@@H](c2cc(OC)ccc2OC)n2nnnc2N1	10232309	NLHRBCRZIUZOOY-LJQANCHMSA-N	451.439	2.024	0	40	JEAB	
NC(=O)N[C@H](CC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1	11156363	YYOUQBZFTKJALJ-LJQANCHMSA-N	464.975	2.409	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1nc2ccsc2c(=O)[nH]1	12688019	LAWLQTNGUDCDCE-CQSZACIVSA-N	453.567	2.128	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1	12905002	UDZJWLCSHVUIRZ-LJQANCHMSA-N	459.568	2.471	0	40	JEAB	
CC(C)(C)C(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1	13128164	OWZVCJNLGVJHKU-XMMPIXPASA-N	475.509	2.297	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCC4=O)cc3)C2=O)cc1OC	14163497	VBTFTWSRFBNJJC-DEOSSOPVSA-N	466.494	2.236	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@H]1c1nnc2ccccn12	14190007	UPXGZIJOUHKHRN-KRWDZBQOSA-N	475.958	2.381	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c1	14411181	XPWZNHSWQCYZDW-UHFFFAOYSA-N	499.339	2.427	0	40	JEAB	
Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccc(F)cc3)CC2)ccc1F	19797175	LGIZRMQKINVDOU-SFTDATJTSA-N	470.563	2.035	0	40	JEAB	
CCN(CC(=O)N1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc(OC)c(C)c1	19929843	NRNFMEZHWUXDFG-UHFFFAOYSA-N	461.584	2.372	0	40	JEAB	
O=C(CNC(=O)NCc1ccc(F)cc1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1	22678145	MFWZTMXKRPHZLO-UHFFFAOYSA-N	460.487	2.335	0	40	JEAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O	23701836	CAMAEWFDIXQAAJ-VLIAUNLRSA-N	453.465	2.250	0	40	JEAB	
Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)NCc1ccc(S(N)(=O)=O)cc1	27936511	KNQAUTZRQPEDCB-VIFPVBQESA-N	469.283	2.498	0	40	JEAB	
O=C(NCCc1cc(Cl)c2c(c1)OCCO2)NCc1ccccc1S(=O)(=O)N1CCOCC1	32863247	AJMZMSSFOMREKT-UHFFFAOYSA-N	495.985	2.174	0	40	JEAB	
O=C(c1ccccc1O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(Br)c3)C2)CC1	32913584	WJJLBHDJOGTOEN-OAHLLOKOSA-N	472.339	2.492	0	40	JEAB	
COc1ccccc1C(=O)/C=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1CC(=O)NCc1ccco1	33575848	VZPMQGQHXHSSKT-QTYYJASRSA-N	492.528	2.459	0	40	JEAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N([C@H](c3ccccc3)c3nnnn3-c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3	36331903	LFQWWRZEORDGBZ-MXBGAEMTSA-N	463.881	2.272	0	40	JEAB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)c(O)c(I)c1Cl	36611844	VPFLZBOTSZHUCN-LLVKDONJSA-N	452.632	2.460	0	40	JEAB	
C[C@H]1C(=O)NCCN1C(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1	58310822	CSRHKSUOHKOSAI-LBPRGKRZSA-N	452.330	2.210	0	40	JEAB	
CSc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1NC(C)=O	222862051	KUAJYEGQAYKHEL-UHFFFAOYSA-N	483.637	2.371	0	40	JEAB	
CCn1ncc(S(=O)(=O)N2CC[C@H]3NC(=O)COc4ccccc4C/C=C/C[C@H]3C2)c1C	257215542	CQQHZYNSEBUUGI-IKLBINMZSA-N	458.584	2.288	0	40	JEAB	
CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1	408653107	HYLHMDPAFRWCNO-HNNXBMFYSA-N	457.870	2.218	0	40	JEAB	
COc1ccc(CCc2nnc(N3CCC(CO)CC3)n2CCN2CCN(C)C(C)(C)C2)cc1	1518202656	OMDVGYMKRQRWAV-UHFFFAOYSA-N	470.662	2.307	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccccc1	680881	CRQTZIWFCYCFSY-ZHFOUCBBSA-N	479.558	2.228	0	40	JEAB	
O=C(CS(=O)(=O)C(=C1NCCS1)S(=O)(=O)CC(=O)c1ccccc1)c1ccccc1	2184603	DWHBKPHJLMACNC-UHFFFAOYSA-N	465.574	2.045	0	40	JEAB	
Cn1c(=O)c(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c(N)n(Cc2ccccc2)c1=O	3314876	LRIGLBHKADOTGA-UHFFFAOYSA-N	461.396	2.236	0	40	JEAB	
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)O	4546504	VWQWXZAWFPZJDA-MKQGAWCDSA-N	462.539	2.197	0	40	JEAB	
C[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	5542149	VWMHVZQASBYBBB-NQIIRXRSSA-N	483.565	2.487	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Cc1ccccc1F	9441168	QPLUGQBKEMROKC-UHFFFAOYSA-N	483.949	2.140	0	40	JEAB	
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NC[C@H](O)c3ccccc3)cc1O2	9485796	OZCZEKXVLQOOAU-QFIPXVFZSA-N	452.507	2.262	0	40	JEAB	
C[C@@H](NCc1ccccc1CN1CCOCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9729502	BNKRRSVNWGDDFJ-HXUWFJFHSA-N	486.638	2.420	0	40	JEAB	
CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1	9844751	TXTSOKQBNVDQHQ-UHFFFAOYSA-N	459.524	2.305	0	40	JEAB	
Cc1ccc(NC(=S)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1	10339332	RZYVCLQZDCPIFL-OAQYLSRUSA-N	451.596	2.231	0	40	JEAB	
CCCCn1c(N)c(N(C)C(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c(=O)[nH]c1=O	11204291	KCMMIAVIBBEEOU-UHFFFAOYSA-N	463.542	2.327	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	12410947	KUIZFCYTWLYTDP-AJGMTHFWSA-N	463.465	2.434	0	40	JEAB	
O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	12576343	LETZAJVHYPOBPA-LBPRGKRZSA-N	457.537	2.395	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)N1C[C@H](C)O[C@H](C)C1	12622923	OIJKEKSPJLEJCJ-CALCHBBNSA-N	468.572	2.053	0	40	JEAB	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	12660150	QLXOMMQGDJICAR-FYYLOGMGSA-N	494.548	2.347	0	40	JEAB	biogenic
CCn1c(=O)c(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(N)n(Cc2ccccc2)c1=O	13113173	SEYOQFKJFBHEGU-UHFFFAOYSA-N	466.567	2.439	0	40	JEAB	
COc1ccc(CCNC(=O)CSc2ccccc2C(=O)N2CCN(C(C)=O)CC2)cc1OC	13137885	ROZIEWZRLIMYLY-UHFFFAOYSA-N	485.606	2.459	0	40	JEAB	
Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1	13727331	JMYASPPWCRPJDZ-UHFFFAOYSA-N	495.598	2.348	0	40	JEAB	
C[C@H](NC(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1ccc(S(N)(=O)=O)cc1	14199229	INPZNHYQVBONPI-AWEZNQCLSA-N	468.564	2.432	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)[C@@H]1CCS(=O)(=O)C1	14237332	BZFXRWQZGWNPFT-VQIMIIECSA-N	498.557	2.064	0	40	JEAB	
COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN1CCN(S(C)(=O)=O)CC1	15400999	KIMIOTPNKJPQRV-UHFFFAOYSA-N	495.001	2.425	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl	16187691	WAUGZJGLZZSEJJ-UHFFFAOYSA-N	467.975	2.327	0	40	JEAB	
COc1ccc(C(C)=O)cc1CSCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	18151872	MYGZOETVMGHXPJ-UHFFFAOYSA-N	492.619	2.468	0	40	JEAB	
Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	18700667	WBJPMMWTWPNVOS-IYBDPMFKSA-N	466.581	2.449	0	40	JEAB	
CCCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCC2)CC1	19503446	YXNOKMAJAZHAPX-JOCHJYFZSA-N	465.558	2.475	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC)CC2)cc1C	22247452	LDVQPSIESGSQDP-QFIPXVFZSA-N	459.612	2.447	0	40	JEAB	
CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1	22333454	XVOYOFOSTRCYJC-HNNXBMFYSA-N	454.570	2.132	0	40	JEAB	
O=C([C@H]1COc2ccccc2O1)N1CCN(c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)CC1	23936051	CTNSJPRQAYCTKM-HXUWFJFHSA-N	492.923	2.251	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)NC[C@@H]3CCCO3)c1)CC2	31035214	IXYWOHNWKTYDAQ-IBGZPJMESA-N	460.552	2.360	0	40	JEAB	
CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnc(CCC(N)=O)n1C[C@H]1CCCO1	32905066	JCXLYGLQEZUMSB-CYBMUJFWSA-N	469.970	2.418	0	40	JEAB	
COc1cccc(NC(=O)CN(C)C(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1	32964273	MITSQDAITIAXGF-GOSISDBHSA-N	469.538	2.201	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)sc(C)c1CC	36389584	WNYWGNUZWBOEIO-WVMBZCLNSA-N	474.535	2.084	0	40	JEAB	
CN1CCN(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)[C@H](c2ccccc2)C1	36394224	INRCNXQHAVBQKT-RTWAWAEBSA-N	476.668	2.254	0	40	JEAB	
O=C(CCNC(=O)c1ccsc1)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1	40088480	MBMZNJNTUJSLPW-UHFFFAOYSA-N	478.578	2.188	0	40	JEAB	
Cc1nccn1CCCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1	40151685	QCPPDBYPXQDRQE-LJQANCHMSA-N	468.583	2.434	0	40	JEAB	
COc1ccc(CNC(=O)Cn2nc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n3c2=O)cc1	64580764	KFDSOQZJYJNXKR-UHFFFAOYSA-N	487.491	2.323	0	40	JEAB	
COc1ccc(-c2cc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)C)cc4)CC3)ncn2)cc1	70637601	RATJCNGNZSDCHI-UHFFFAOYSA-N	481.578	2.365	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O	102329264	HDIGMQLWKKUQNL-BURNTYAHSA-N	454.504	2.421	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222604213	VXKGCTYYQGTTKK-MRXNPFEDSA-N	465.547	2.072	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223489256	NLFMXMYBHJOUCR-FQEVSTJZSA-N	489.594	2.167	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O	225215572	XITFLNLAHLAVQC-UHFFFAOYSA-N	495.623	2.188	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccc(F)cc2)n(C)c1=O	1361046	PQNIZMJBVORNKY-UHFFFAOYSA-N	471.489	2.491	0	40	JEAB	
CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nnc(-c3ccco3)o2)CC1	2184318	HJUYORRGVHXUIQ-UHFFFAOYSA-N	463.541	2.142	0	40	JEAB	
C[C@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	3344229	LGIWZOXURRYODQ-LBPRGKRZSA-N	468.564	2.339	0	40	JEAB	
CCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O	9109920	FKQGQKFCWZBUIC-FQRUVTKNSA-N	471.517	2.219	0	40	JEAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)COc1cc(Cl)c(Cl)cc1Cl	9127348	HQVNXTZWWKJCFM-JTQLQIEISA-N	457.763	2.177	0	40	JEAB	
COc1ccc(-c2nnc3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n23)cc1OC	9187932	KVYOSSJICBTHSH-ZDLGFXPLSA-N	455.492	2.409	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)c(C)c1	9576955	XUJHKULUDJYNRP-HXUWFJFHSA-N	494.013	2.435	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)C(F)(F)F)ccc2N)cc1	9582289	JOCHPSYDIOXLLU-UHFFFAOYSA-N	451.448	2.065	0	40	JEAB	
O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccccc2)CC1	9860372	KNKXGBGCMCHKLE-PMACEKPBSA-N	456.593	2.329	0	40	JEAB	
O=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)[C@@H]1COc2ccccc2O1	11666051	ZVTUPYUZKZOYGS-QHCPKHFHSA-N	485.548	2.109	0	40	JEAB	
O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	13656229	AROFNNRPPUCEDS-PYJSORCASA-N	450.520	2.283	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)CC1)NC1CC1	14201943	VUTDWMFMONTXCC-UHFFFAOYSA-N	494.976	2.316	0	40	JEAB	
ClC(Cl)(Cl)C1=NC(N2CCOCC2)=NP(N2CCOCC2)(N2CCOCC2)=N1	15022421	DBSWYOHHUGBGTB-UHFFFAOYSA-N	473.729	2.068	0	40	JEAB	
CCCN(C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)[C@H]1CCS(=O)(=O)C1	15971837	MVDSWQJKVLRHKB-INIZCTEOSA-N	453.586	2.207	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc21	20487191	YJBLFAHAZAXIRK-HXUWFJFHSA-N	479.580	2.027	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O	20491042	IFDZYPGJGHGUFS-HNNXBMFYSA-N	499.586	2.412	0	40	JEAB	
COc1ccc(Cl)cc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O	21817755	CORODPVBCFMZAH-QGZVFWFLSA-N	481.933	2.126	0	40	JEAB	
Cc1sc2nc(CN3CCN(CC(=O)Nc4ccc(N5CCCC5=O)cc4)CC3)[nH]c(=O)c2c1C	22932315	AMKUCYIYSYFIPP-UHFFFAOYSA-N	494.621	2.485	0	40	JEAB	
Cc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	23078604	JLPVFFVDXIVNLI-UHFFFAOYSA-N	480.970	2.494	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NN2C(=O)N[C@](CC)(c3ccccc3)C2=O)cc1	23873043	ISVAFEXLVNBAHQ-JOCHJYFZSA-N	458.540	2.219	0	40	JEAB	
C/C(=C\C(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)C12CC3CC(CC(C3)C1)C2	96133996	RRJIAWUNMQUAPW-OVCLIPMQSA-N	461.584	2.374	0	40	JEAB	
COCCn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2cc(S(N)(=O)=O)ccc21	100872946	LPTZNCTTZJXYOY-UZYVYHOESA-N	455.945	2.156	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5O)[C@H]34)[C@@H]2C1=O	101174915	SDZRUNTYTGHAFW-DKMHDZSESA-N	472.544	2.088	0	40	JEAB	
CC(C)c1ccc(N2C(=O)C[C@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)cc1	101312728	PJXFXTOHMAIRJC-REWPJTCUSA-N	463.534	2.426	0	40	JEAB	
CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)N(C)C1=S	105990800	PDEIXUGOTBJCRB-MFOYZWKCSA-N	477.384	2.292	0	40	JEAB	
COc1cc(C(c2cc(OC)c3c(c2)OCO3)[C@@H]2CO[C@@H](O)[C@H]2COC(C)=O)cc2c1OCO2	238743881	BEFHUUYVJNIVJO-JRLRZGBRSA-N	474.462	2.437	0	40	JEAB	biogenic,in-vitro
Cc1nc(NC(=O)CN2CCN(S(C)(=O)=O)C[C@@H](COCc3ccccc3)C2)sc1C	257253304	JYIZQFZCXKUREP-IBGZPJMESA-N	466.629	2.109	0	40	JEAB	
COc1ccc(Nc2ncccc2C(=O)N2CCN(C)C[C@@](O)(Cn3ccnc3C)C2)cc1	257258533	KUKQAHZGHUECFR-XMMPIXPASA-N	450.543	2.158	0	40	JEAB	
CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)NCc2ccccc2Cl)[C@H]1c1ccccc1	257307899	TUOUUYKHIBEZMP-FUDKSRODSA-N	456.974	2.365	0	40	JEAB	
CCOC(=O)COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2OC)C1=O	409242603	OYXGAGSLPOAHAS-SFQUDFHCSA-N	453.451	2.169	0	40	JEAB	
Cc1oc2cc(OCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)ccc2c(=O)c1-c1ccc(F)cc1	3109952	XQBCHNNUNJCZAU-GOSISDBHSA-N	484.484	2.119	0	40	JEAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1	3200607	MPHQLONNLKDJNR-GOBJLOIFSA-N	475.526	2.129	0	40	JEAB	
Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(F)c(F)c4F)CC3)C2=O)c(C)c1	3311766	GRLRBUAISJPQKB-KRWDZBQOSA-N	481.496	2.359	0	40	JEAB	
CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1	3343504	APIYEPLGYPSAPO-SNVBAGLBSA-N	457.867	2.281	0	40	JEAB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)cc1	3425786	MXEOQIVEONYMQW-UHFFFAOYSA-N	467.551	2.273	0	40	JEAB	
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O	3462643	FUVNFWWOKCKCPC-OAQYLSRUSA-N	458.858	2.227	0	40	JEAB	
COCCCN(C(=O)c1ccc(OC(F)(F)F)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	8946012	YDVJXDXCHFUWMF-UHFFFAOYSA-N	458.437	2.357	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1	8966110	KABSCAZOPOQAPK-UHFFFAOYSA-N	491.635	2.398	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)NC3CC3)CC2)cc1	9302985	WYAJWGGUJPPALN-QHCPKHFHSA-N	485.606	2.102	0	40	JEAB	
COc1ccc(-c2nc(SCC(=O)N3CCCCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC	9517579	ASRGLKQLUPJLAX-UHFFFAOYSA-N	499.593	2.206	0	40	JEAB	
COc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1	9744896	JQGWEAYLJDSIRH-HXUWFJFHSA-N	473.595	2.370	0	40	JEAB	
O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)N1CCN(c2ccccn2)CC1	9950174	JVMZUHAOOVONPU-UHFFFAOYSA-N	475.640	2.482	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccccc2OC)n2nnnc2N1	10232339	RQZCJVOVIASMGM-LJQANCHMSA-N	451.439	2.024	0	40	JEAB	
C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	12550407	VCMYEVLMXRAQSW-FUHWJXTLSA-N	492.981	2.217	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)OCc1cc(C)cc(C)c1)c(=O)n2Cc1ccccc1	13031812	XJELBAXZVQKACZ-UHFFFAOYSA-N	476.533	2.415	0	40	JEAB	
CCOC(=O)c1[nH]c(COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C(=O)OCC)c1C	13148724	RNVLSVLFESPRGC-GJZGRUSLSA-N	462.499	2.285	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccc(SCc2nc(C)no2)cc1)[C@H]1CCS(=O)(=O)C1	14253161	VONYFGMNTVMJMB-BBRMVZONSA-N	467.569	2.251	0	40	JEAB	
C[C@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	16025272	NDMTYJSLHZTMPI-LDVYWZEYSA-N	454.324	2.432	0	40	JEAB	
O=C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)O	16478744	PIEBFVZHSASCIV-MRXNPFEDSA-N	467.309	2.043	0	40	JEAB	
O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	19355551	RXFRXWPSDQOROH-QGZVFWFLSA-N	483.637	2.297	0	40	JEAB	
CCNC(=O)c1cccc(NC(=O)COC(=O)CCc2c(C)nc3nc(SC)nn3c2C)c1	19392230	QTOJPASSMYSDTO-UHFFFAOYSA-N	470.555	2.327	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	20294537	SVMMYBSVCDRIDT-UHFFFAOYSA-N	466.610	2.246	0	40	JEAB	
NC(=O)N[C@H](CC(=O)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)c1ccc(Cl)cc1	26543331	KVKLXXZIMPXBOJ-RTBURBONSA-N	491.953	2.327	0	40	JEAB	
O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C(=O)Nc1ccon1	38621014	JCUBZYCUTWMNQY-LJQANCHMSA-N	481.484	2.161	0	40	JEAB	
CC(C)NC(=O)C1CCN(c2nc3ncn(CC(=O)N[C@@H]4CCc5ccccc54)c(=O)c3s2)CC1	48990101	XXJXRKVFIMCNSJ-LJQANCHMSA-N	494.621	2.398	0	40	JEAB	
COc1ccccc1Cc1noc(C2CN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)n1	77191308	GZAPVQHARJZERR-UHFFFAOYSA-N	456.524	2.159	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222554391	YZAVPSLVJQAEOY-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222819429	ZAXXVRGOXLMJLE-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222983063	XQSRNZYCPGPKPR-FQEVSTJZSA-N	491.610	2.332	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223083626	OYRLJVZKZJZVQK-LJQANCHMSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223608795	TVLGUZJRYUNPLL-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1	224577899	WHNAMWIXAUEKOJ-SFHVURJKSA-N	491.610	2.007	0	40	JEAB	
O=C1[C@@H]2C[C@@H](O)CN2C2(CN(C3CCC(F)(F)CC3)C2)C(=O)N1Cc1ccccc1Cl	225392868	HHJUWYIANXGQLV-AEFFLSMTSA-N	453.917	2.276	0	40	JEAB	biogenic,in-vitro
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225585273	RQUQZQWJOUYCPF-GOSISDBHSA-N	478.590	2.380	0	40	JEAB	
COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC	409128478	FCKLEYAKLOJVOO-VZUCSPMQSA-N	460.258	2.130	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)[C@H](C(C)C)N1Cc3ccccc3C1=O)[C@H](C(N)=O)C2	604404809	SFSWYQCBMADNEW-UGKGYDQZSA-N	451.523	2.123	0	40	JEAB	biogenic
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)C3CCN(C(C)=O)CC3)CCO2)C1=O	643555838	DEURKFJBVCFTPG-MHZLTWQESA-N	485.625	2.496	0	40	JEAB	
CCn1cc(C(=O)N(C)CCC[C@H]2C(=O)N(C)CCCCc3ccccc3OCC(=O)N2C)cn1	643560443	ZTKHTYOPXYCFPH-QFIPXVFZSA-N	483.613	2.456	0	40	JEAB	
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)cc1	2243080	QVLDIIYDXICVCJ-UHFFFAOYSA-N	473.506	2.148	0	40	JEAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc(C)on3)C2=O)cc1	2642620	UQNJTYFHFKADPR-UHFFFAOYSA-N	450.451	2.434	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1	3432790	YHUXCJHLYQAGLS-UHFFFAOYSA-N	492.648	2.103	0	40	JEAB	
Cc1c(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCO)c(=O)n(-c2ccccc2)n1C	3444021	ZXKAXHQTRARVDZ-INIZCTEOSA-N	479.562	2.306	0	40	JEAB	
CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)COc5ccccc5)CO[C@H]34)n2)cc1	5399282	NCECAIUVCPKNTR-ZCAIMPEWSA-N	475.549	2.352	0	40	JEAB	biogenic,in-vitro
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O	8634253	JKPDZOFALKTCOI-DEOSSOPVSA-N	484.578	2.353	0	40	JEAB	
Cc1nn(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1S(=O)(=O)N(C)Cc1ccco1	9368470	CANYSUZIEOTTFC-UHFFFAOYSA-N	487.582	2.389	0	40	JEAB	
Cc1cc(=O)c(C(=O)OCn2nnc3ccccc3c2=O)nn1-c1cccc(C(F)(F)F)c1	9497741	TXEVPFSHYOPLIK-UHFFFAOYSA-N	457.368	2.479	0	40	JEAB	
COc1cc(OC)c(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC	9510011	RQSBGVDATAINNZ-UHFFFAOYSA-N	466.512	2.067	0	40	JEAB	
Cc1ccc(-c2nc(SCC(=O)N3CCCCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	9517506	AQJCOXTVUYHJDD-UHFFFAOYSA-N	453.568	2.497	0	40	JEAB	
COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c(OC)c1	9677919	ZFYGOBBZZSQKPY-UHFFFAOYSA-N	460.878	2.431	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnc(Cc3ccccc3)n2C)c(N)n(Cc2ccccc2)c1=O	9949061	MQVUGPQOELYEBL-UHFFFAOYSA-N	490.589	2.355	0	40	JEAB	
CCc1cccc(OC[C@H](O)Cn2c(NCCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1	10385645	VDAPEBNBGNWGJJ-LJQANCHMSA-N	463.538	2.080	0	40	JEAB	
Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(C)c3cc12	11865607	BFFIPTIWWCNIIO-QGZVFWFLSA-N	457.483	2.415	0	40	JEAB	biogenic
O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCCC2)cc1	11997602	HZIKMUAFRLDABT-HXUWFJFHSA-N	481.571	2.008	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cccnc3)n2N)c1	12539611	ZOXJTMBXEBFFQK-UHFFFAOYSA-N	496.018	2.469	0	40	JEAB	
O=C(COC(=O)Cc1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	12588202	KGNJVSWJHJFLDR-UHFFFAOYSA-N	458.945	2.147	0	40	JEAB	
O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	12618295	RTDRWCHVEQHVQN-UHFFFAOYSA-N	468.514	2.222	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1	12677068	KMGMDYUEQICFLX-UHFFFAOYSA-N	456.524	2.404	0	40	JEAB	
O=S(=O)(Nc1ccccc1-c1nc(C2CC2)n[nH]1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12788115	ZPQAJCLRFPOTJG-UHFFFAOYSA-N	489.579	2.171	0	40	JEAB	
CCc1nn2c(=O)cc(CSc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)nc2s1	12812561	AGLGMZFPPPVKTB-UHFFFAOYSA-N	493.592	2.168	0	40	JEAB	
O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1	13503204	ZQQMKGOXLJUARN-LJQANCHMSA-N	497.976	2.081	0	40	JEAB	
COc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCCC1	14086278	GUDGBHXVTVVAMD-UHFFFAOYSA-N	499.586	2.316	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O	14095852	YZIODOQAKVNIPR-QHCPKHFHSA-N	452.536	2.230	0	40	JEAB	
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c21	20177363	WIQORHIPHVGWLB-UHFFFAOYSA-N	451.302	2.329	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	22741678	GXSKSSXOOXKTOI-FGZHOGPDSA-N	484.528	2.458	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C(=O)NCC2(N3CCOCC3)CCCCC2)C(C)C)cc1	23736185	NAQUSUPIIJOFFT-NRFANRHFSA-N	467.632	2.149	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)C1=O	35269235	GUPGTVNBCCLGES-VWLOTQADSA-N	497.983	2.072	0	40	JEAB	
O=C(NCCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	39981760	WPWKDLLMGUNTOI-UHFFFAOYSA-N	480.502	2.358	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(OC)c(OC)c4)[C@@H]3C2=O)cc1Cl	101168982	SSZSQADPQIBHMC-OALUTQOASA-N	473.873	2.298	0	40	JEAB	
CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)NCCOC)cc3)cc2)CC1	222744538	KNTNPVQZYHCQOL-UHFFFAOYSA-N	476.551	2.224	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223786607	ZSVAWWRRXKTMSG-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1[C@H](C)CCC[C@H]1C	245284385	RLBJMXHHBOVXJW-VXNCWWDNSA-N	480.583	2.332	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)NCCN1CCOCC1	408588455	CUIUROVUSAELDL-UHFFFAOYSA-N	471.938	2.107	0	40	JEAB	
CC(=O)Nc1c(C(=O)N2C[C@H](CC(N)=O)[C@H](OC(=O)c3ccccc3)C2)[nH]c2ccc(F)cc12	643587145	XMRNAAWQRIJJJT-HNAYVOBHSA-N	466.469	2.438	0	40	JEAB	
CC(N[C@H](c1cccc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O)=C1C=C[C](Br)C=C1	1560408720	DVCROPCPNVDBRJ-KRWDZBQOSA-N	453.209	2.309	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1	1351213	ZFERCYZJJRQPFG-UHFFFAOYSA-N	483.587	2.003	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c2c1	2952070	UVHMTIBLCBIEQC-UHFFFAOYSA-N	467.478	2.082	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1	3263920	HMPQNKVUNZHWMZ-UHFFFAOYSA-N	466.537	2.117	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC45CC6CC(CC(C6)C4)C5)CC3)nc21	9191228	JQVLDPQACVIIIX-UHFFFAOYSA-N	496.637	2.475	0	40	JEAB	
CC[C@@]1(C)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)C1=O	9245445	KBAGMNRAQZIEOL-RCDICMHDSA-N	456.524	2.192	0	40	JEAB	
CC(C)OCCCNc1nc2c(c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)n1C	9424173	OFGUOLSGTNQLLQ-UHFFFAOYSA-N	464.364	2.472	0	40	JEAB	
O=C(COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccccc1C(=O)c1ccccc1	9634017	NTNWIULQDDOUMV-UHFFFAOYSA-N	457.442	2.103	0	40	JEAB	
Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1	10385516	NUWTXDXHLGSDBX-QGZVFWFLSA-N	455.559	2.285	0	40	JEAB	
Cn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc3c(cc21)OCO3	12354713	RXMBTMBUVUDFAT-JPFDUWQRSA-N	451.551	2.311	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)cc2)CC(=O)N3)CC1	12409760	ILHPSAHTHXCUMD-HNNXBMFYSA-N	473.917	2.267	0	40	JEAB	
O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	12696371	XQRMXZLKKYVCQK-UHFFFAOYSA-N	465.457	2.433	0	40	JEAB	
CN(CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Cc1ccc(OC(F)F)cc1	12767795	MFSUIHMGYZUAHJ-NRFANRHFSA-N	475.492	2.231	0	40	JEAB	
CCOCCCN1C(=O)C(=O)N(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)C1=O	14240947	RPJLYBGOZFOQAQ-LJQANCHMSA-N	466.494	2.483	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2c(C)c(C)c(C)c(C)c2C)c(=O)[nH]c1=O	18953409	JDZYAVKWDTUOLZ-UHFFFAOYSA-N	488.585	2.297	0	40	JEAB	
COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc(NS(C)(=O)=O)c1	19881397	NCAHTTQQGXYHTC-FQEVSTJZSA-N	466.556	2.434	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccccc2)CC1	19973266	KBYXXEAIHWSNND-HSZRJFAPSA-N	475.553	2.081	0	40	JEAB	
O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(CN2CCOCC2)cc1	20738120	SKYYDCLPEZWQQY-FQEVSTJZSA-N	480.521	2.087	0	40	JEAB	
COC(=O)c1ccc2c(=O)[nH]c(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2c1	21916350	BDFMGTZNJVSXJP-UHFFFAOYSA-N	492.557	2.369	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	22829790	LEOVWOMDHRRFDX-UHFFFAOYSA-N	492.617	2.173	0	40	JEAB	
CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCOCC1	23872994	LAJAERKEOUXCQM-UHFFFAOYSA-N	461.540	2.057	0	40	JEAB	
COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N[C@@]1(C)CCS(=O)(=O)C1)CC2	24788020	KUUVHLYNGFCRHW-YADHBBJMSA-N	464.609	2.406	0	40	JEAB	
CC1(C)Oc2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2O1	32932333	MKBFXTDBKDGYIR-UHFFFAOYSA-N	454.526	2.016	0	40	JEAB	
CN1[C@@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(F)cc1	35442437	QCLRMEVGFSFLJA-WEWMWRJBSA-N	493.627	2.328	0	40	JEAB	biogenic,in-vitro
COc1ccc(CCN2CC3=C(C2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)NC(=O)N3)cc1	35590261	QESOACLUCFNTFR-OAQYLSRUSA-N	453.495	2.414	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c(OC)c1	67318813	WZWPDLXDMFIMEP-UHFFFAOYSA-N	451.479	2.130	0	40	JEAB	
Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1Cl	103292878	BYVFGNKVQZMNGB-INIZCTEOSA-N	453.973	2.348	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222577096	ZIEJUGYBYSLUOK-CQSZACIVSA-N	463.943	2.038	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222943990	BGACFGAVKAITBD-SFHVURJKSA-N	475.611	2.479	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223211106	FTRXRBBCKRIGDE-HXUWFJFHSA-N	465.547	2.154	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223486180	YOQDLDJKNMNLDI-FQEVSTJZSA-N	467.538	2.327	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1	409390635	KREOUAHRCNDQKW-UHFFFAOYSA-N	479.511	2.291	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C4CCCCC4)[C@@H]3SC2)s1	2803226	LFSZDJRVXFVEDY-WBMJQRKESA-N	454.599	2.258	0	40	JEAB	
COc1cc([C@H]2c3cc4c(c(OS(=O)(=O)O)c3C[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC	5699566	PQPHZXCQGIFYQT-NBHSMZAVSA-N	494.474	2.100	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)cc1	8735534	LVHITXYPGDDOFQ-QVKFZJNVSA-N	450.561	2.156	0	40	JEAB	
O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)N1CCN(c2ncccn2)CC1	9365912	UVIJSXOZMGZQRB-UHFFFAOYSA-N	490.951	2.004	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21	9789787	FSCKOCHKAWEMGR-UHFFFAOYSA-N	490.607	2.189	0	40	JEAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc1	9898969	MRZNZOXCZODSPO-QGZVFWFLSA-N	479.624	2.430	0	40	JEAB	
O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1	11695894	NFAWFQPHUUIAAF-MRXNPFEDSA-N	491.616	2.305	0	40	JEAB	
O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1ccncc1	12322999	QAQIUMJVGKQRFV-HNNXBMFYSA-N	450.948	2.281	0	40	JEAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1	12569351	NRBPIINGAZXZBV-KRWDZBQOSA-N	470.551	2.043	0	40	JEAB	
CN(CC(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	12931775	NYLVWTFFYQFKAW-HXUWFJFHSA-N	469.966	2.289	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nnnn2C2CCCCC2)C1=O	14160168	IBEMSJMIASIGAR-OAQYLSRUSA-N	457.560	2.245	0	40	JEAB	
O=C1CCCN1Cc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)n1-c1ccccn1	14288183	PTTNNMAQRRMFLK-UHFFFAOYSA-N	461.433	2.392	0	40	JEAB	
CCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1)[C@@H]1CCS(=O)(=O)C1	15971918	FOJHOBQUSLDKKO-HLLBOEOZSA-N	493.047	2.177	0	40	JEAB	
CCOc1c(Br)cc(Br)cc1CNCCNC(=O)c1nonc1N	16688069	JQTBPVDBUZDACN-UHFFFAOYSA-N	463.130	2.095	0	40	JEAB	
COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2F)c1	16960654	PRLFXHDAGKJOIU-UHFFFAOYSA-N	482.497	2.113	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2Cl)CC(=O)N3)C1	19821470	DINUTGSIXIQMQI-CHWSQXEVSA-N	473.917	2.267	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)CSCc3cccc(Cl)c3)CC2)C[C@@H](C)O1	30666233	FCLZNYZMRSHJCS-HZPDHXFCSA-N	462.037	2.071	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1cccc(OC)c1	57414637	ZBQMDRXCHATAPH-QFIPXVFZSA-N	454.502	2.438	0	40	JEAB	
CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccccc5OC)CC4)ncn3n2)cc1	67208736	VXMGJUJRYLSUDY-UHFFFAOYSA-N	472.549	2.478	0	40	JEAB	
O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1	70656033	DPVNBPHJZQAGAV-LJQANCHMSA-N	488.527	2.058	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)C2=O)cc1OC	96222269	GJWQIFGWVDYAAC-IBGZPJMESA-N	450.495	2.355	0	40	JEAB	biogenic
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1c1ccc(O)cc1)[C@H]1[C@H]2C(=O)N(c4ccc(O)cc4)C(=O)[C@@H]2[C@H]31	100485697	OBHDAQCTNRIIMV-UDWPLSEGSA-N	456.454	2.071	0	40	JEAB	
CN(C)c1ccc(C(c2c(O)n3c(nc2=O)SCCC3)c2c(O)n3c(nc2=O)SCCC3)cc1	102504238	DVYHAESMXPCCMM-UHFFFAOYSA-N	499.618	2.449	0	40	JEAB	
O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc2c(c1)OCCO2	224278609	OCPUFCCMPKYNPQ-UHFFFAOYSA-N	453.524	2.375	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224724432	NTWVYNPOYMPQAV-KRWDZBQOSA-N	457.552	2.083	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1	225297590	GZVAJYGUVPPAJM-UHFFFAOYSA-N	475.618	2.354	0	40	JEAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c1	408573134	MDYGVQXZCHZDBC-UHFFFAOYSA-N	470.551	2.123	0	40	JEAB	
CC[C@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	6550670	YSKZYFJXAVUQMY-IFMALSPDSA-N	495.642	2.209	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)NCCCOC(C)C)CC3=O)cc2)CC1	9095671	CKUQPSDVSYRBBR-LJQANCHMSA-N	465.616	2.391	0	40	JEAB	
Cn1c(=O)c2c(nc(NCCN3CCCCC3)n2Cc2cccc(Br)c2)n(C)c1=O	9156767	GGYVRELGJJDICM-UHFFFAOYSA-N	475.391	2.142	0	40	JEAB	
CCC(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1CN(c3ccccc3F)CCN21	9253486	PHDKSLNAXDAKGY-OAQYLSRUSA-N	493.539	2.462	0	40	JEAB	
CCn1cc(C(=O)NCCC(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc3c(cc21)OCO3	9305815	QQLCENWMGZYLFC-UHFFFAOYSA-N	495.532	2.246	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)c1C	9487259	KIQJLACWYFDMPA-GOSISDBHSA-N	489.594	2.471	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3CCN(C(=O)C(=O)N4CCOCC4)CC3)c3ccccc3n2)cc1	9586775	JFWIOGRHNYHHPO-UHFFFAOYSA-N	488.544	2.054	0	40	JEAB	
O=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1	12342416	CPEWBIIJJXNRHV-UHFFFAOYSA-N	458.508	2.167	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCc1nc2ccsc2c(=O)[nH]1	12688027	LAWLQTNGUDCDCE-AWEZNQCLSA-N	453.567	2.128	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1)c1ccccc1	12942887	UUAKVUYIZVMJDL-DEOSSOPVSA-N	462.594	2.184	0	40	JEAB	
Cc1occc1-c1nnc(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)n1C	14113009	UFNFYSFVRPWPAY-JOCHJYFZSA-N	468.539	2.450	0	40	JEAB	
Cn1cccc1[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	14202065	RJGQLDAYBYWYNX-MRXNPFEDSA-N	457.021	2.410	0	40	JEAB	
O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(Cc2ccccc2)CC1	14248343	XPJZPWUOKJDWIY-UHFFFAOYSA-N	452.580	2.192	0	40	JEAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1Cl	19818712	BORJFUDELAMUAJ-JOCHJYFZSA-N	484.000	2.126	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2c1	22069553	OGPYKKXGBRXIAZ-LBPRGKRZSA-N	489.583	2.049	0	40	JEAB	
CCOC(=O)CSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)s1	22967807	YQOIIUAWZFPBTM-UHFFFAOYSA-N	471.007	2.167	0	40	JEAB	
O=C1Nc2ccccc2C[C@H]1CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	32888347	UWBLCDUFSHPZQB-MRXNPFEDSA-N	463.506	2.389	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@@H](c3ccco3)N3CCCCC3)CC2)cc1	36396461	LSFFVFAHRDEPIG-QFIPXVFZSA-N	474.627	2.238	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2CC)CC1	44803368	NXSSSOBREYRZEM-UHFFFAOYSA-N	488.610	2.351	0	40	JEAB	
COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccncc4)CC3)O2)c1	96036656	GTMLVSOGTLJQPD-NRFANRHFSA-N	461.522	2.133	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1O	214273409	AHUCAIUNFBXVCR-MDWZMJQESA-N	457.302	2.058	0	40	JEAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225398661	SFLTVGBDMIIQSA-IRXDYDNUSA-N	487.578	2.172	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1	231615260	XVGYFQOOQADLIK-BBLLOPLGSA-N	498.580	2.090	0	40	JEAB	
O=C1CCCN1CCOc1cccc(C(=O)N2C[C@@H](O)[C@@H](Cc3ccnc4cccnc34)C2)c1	257267986	MJTTYSZFFWSMTD-NZQKXSOJSA-N	460.534	2.307	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3cnc(N)s3)CCOc3ccccc3C(=O)N(CC1)CC2	643574443	XIZRUQSXXCINOG-UHFFFAOYSA-N	485.610	2.399	0	40	JEAB	
Cn1ncc(I)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1	2767725	DLWILKFSSZZZIM-UHFFFAOYSA-N	462.294	2.290	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@@](C)(c3cc(F)ccc3F)C1=O)CC2	8748587	WYACRRJBLKXNET-QHCPKHFHSA-N	459.449	2.334	0	40	JEAB	
Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	9125986	VSZOXEMRTGMVAL-UHFFFAOYSA-N	477.637	2.093	0	40	JEAB	
COCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21	9219797	DZVVKSGAGPRIMX-UHFFFAOYSA-N	474.608	2.308	0	40	JEAB	
O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccc(S(=O)(=O)N2CCCC2)cc1	9391524	HPMCPZCXSXQPJM-UHFFFAOYSA-N	486.575	2.338	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(=O)n4cc(C)ccc4n3)n2N)c1	9466835	CAXONEBCYMFCKN-UHFFFAOYSA-N	499.622	2.298	0	40	JEAB	
CN(C)[C@@H](CNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)N(C)C)c1)c1ccco1	9595056	BRUKGWFIXJVMSZ-UXHICEINSA-N	474.583	2.487	0	40	JEAB	
O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	9595903	SDXRDSIPHLOBAU-KRWDZBQOSA-N	461.565	2.205	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCCc3ccccc3)nc(CC(C)(C)C)nc2n(C)c1=O	11758104	ODBZQJBBMKKBBE-UHFFFAOYSA-N	455.584	2.067	0	40	JEAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc2ccccc2c1	12872819	QARDXDLMTROPNU-UHFFFAOYSA-N	455.511	2.242	0	40	JEAB	
Cc1ccc([C@H](CC(=O)O)NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	13181093	PWTYOJYQJCYAPG-FQEVSTJZSA-N	488.562	2.499	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)cc1	15198057	BQDQURUNGWTNHS-INIZCTEOSA-N	480.608	2.377	0	40	JEAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCNC(=O)CCC(=O)c1ccccc1	16047130	GLXCCMSSLWFTJY-UHFFFAOYSA-N	476.507	2.116	0	40	JEAB	
Cc1cccc(N(Cc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)S(C)(=O)=O)c1	22829916	MLKLPEGAQFLBOM-UHFFFAOYSA-N	458.628	2.329	0	40	JEAB	
O=C1C(=O)N(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c2ccc(F)cc21	23864566	GSHMFRDWPCANFL-UHFFFAOYSA-N	467.888	2.334	0	40	JEAB	
O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23936114	LSWVBBNNGZEJTI-UHFFFAOYSA-N	486.532	2.115	0	40	JEAB	
COCCOC(=O)c1c(NC(=O)CSc2nnnn2C2CCCCC2)sc(C(N)=O)c1C	24505977	YSQHBXPBMYBMFX-UHFFFAOYSA-N	482.588	2.181	0	40	JEAB	
CC[C@@H](C)N(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1	32667913	SLBWESOGMKYIMU-ZBFHGGJFSA-N	475.596	2.015	0	40	JEAB	
O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21	36359359	BGKPJHLOBYYNNW-HSZRJFAPSA-N	451.479	2.398	0	40	JEAB	
Cc1ccccc1N1CCN(c2nccn3c(=O)n(CC(=O)NCc4cc(F)cc(F)c4)nc23)CC1	49400136	HLUQIXYLGDYHAI-UHFFFAOYSA-N	493.518	2.121	0	40	JEAB	
Cc1cccc(Cn2c(CN3CCN(c4ccccc4F)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1	57121279	IQZKHIJETSKYTJ-UHFFFAOYSA-N	476.556	2.252	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCSCC1)OCCO3	57595190	GCRZDEJJLXZTFD-JOCHJYFZSA-N	476.562	2.472	0	40	JEAB	
COc1cc(-c2c3cnn(C(C)C)c3nc3c2sc(=O)n3CC(N)=O)c(OC)c2c1OCO2	85413084	WNRIQRLJVBEROC-UHFFFAOYSA-N	471.495	2.287	0	40	JEAB	
Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)COc3cccc(Br)c3)oc(C)c12	89568156	ZHNAZFFAOUVIJW-UHFFFAOYSA-N	450.245	2.456	0	40	JEAB	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@@]2(O)C1(CO)OCCO1	96030649	FPKBNDCCFKYHDT-STNDHPGQSA-N	450.572	2.130	0	40	JEAB	in-vitro
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2cc/c(=[N+](/C)CC(OC)OC)c(O)cc21	103586446	NBSNRQQBHSDJRI-SFHVURJKSA-O	459.563	2.313	0	40	JEAB	
CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C(C)(C)[C@@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1	108226519	QCZUWKYBDIHUEP-JHOAZWNMSA-N	463.534	2.334	0	40	JEAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)O)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	142312519	UOERGFQJSUMLQK-LYFUXTGPSA-N	492.509	2.225	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1	223323537	TZBIWDOBUWGOBU-SECBINFHSA-N	495.004	2.258	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl	224548245	WYESEKVEXPSSBC-UHFFFAOYSA-N	456.904	2.403	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)c1	408558874	KMHTZAYJWDANRN-SFHVURJKSA-N	492.594	2.481	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)c(F)c4)C3)CC2)c1	585287196	KWMJFBMXMQBICB-ZCYQVOJMSA-N	478.536	2.181	0	40	JEAB	
CC(C)C[C@@H]1NC(=O)C2(CC=CC[C@H]3COCC[C@H]3NC1=O)CCN(C(=O)CCn1ccnc1)CC2	1615125790	HUVSFBLWDBXYGI-ZRBLBEILSA-N	499.656	2.284	0	40	JEAB	
O=C1NCC=CCC2(CCN(C(=O)c3n[nH]c4c3CCC4)CC2)C(=O)NCCOc2ccccc21	2037818667	IAQMXNDQQHDLFS-UHFFFAOYSA-N	477.565	2.006	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)N1CCOCC1	1327659	LNEXQOQWYADQFO-UHFFFAOYSA-N	490.607	2.152	0	40	JEAB	
COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)NC1CC1	8851543	BMTFSZGVXMOADL-GFCCVEGCSA-N	462.480	2.049	0	40	JEAB	
O=C(CNc1ccccc1C(=O)NCc1ccco1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9121390	WMQMMIQXWNKECA-UHFFFAOYSA-N	498.561	2.281	0	40	JEAB	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	9126359	CKABAZOXEUTELD-NRFANRHFSA-N	460.552	2.002	0	40	JEAB	
CCn1c(CSc2nnc3ccccn23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9202892	CJWBYPAMSSNHGV-UHFFFAOYSA-N	458.569	2.412	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)c2ccccc2OC(F)F)cc1S(=O)(=O)N1CCOCC1	9386722	HZULDBUSGNRZIA-UHFFFAOYSA-N	484.477	2.413	0	40	JEAB	
COc1ccccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n1C	9519234	XGPXURNTKCUGMR-QGZVFWFLSA-N	489.532	2.437	0	40	JEAB	
O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	10382279	ZBCASLIJSPRTAX-GOSISDBHSA-N	498.582	2.144	0	40	JEAB	
NC1=Nc2nc3cc4c(cc3n2[C@@H](c2ccc(OCCO)cc2Br)N1)OCCCO4	12507682	TZZDPGQLDGXSLT-SFHVURJKSA-N	474.315	2.428	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1	12638738	NINQTUOSHSELTK-UZLBHIALSA-N	462.572	2.248	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccccc3)Cc3ccc4c(c3)OCO4)n2)o1	12705651	SMZOIITZCCCRKX-UHFFFAOYSA-N	488.504	2.315	0	40	JEAB	
Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)N[C@](C)(c4cccc(-n5cnnn5)c4)C3=O)c2C)cc1	12746915	JIPXCGMFDREQFE-RUZDIDTESA-N	499.535	2.179	0	40	JEAB	
CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3N3CCOCC3)CC2)cc1	13041791	GDYWHBQVGWEBLO-UHFFFAOYSA-N	486.638	2.421	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1	14108319	MNEXPLXNGIFOLG-QHCPKHFHSA-N	469.607	2.427	0	40	JEAB	
CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OC	14291974	LJWGSMBHCSKJGC-UHFFFAOYSA-N	464.496	2.209	0	40	JEAB	
O=C(N[C@@H](CN1CCOCC1)c1ccccc1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	16471648	JDUCZAGMRUUGID-UNMCSNQZSA-N	482.606	2.037	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)cc1	19856461	KHZSWLWJAMRDEE-UHFFFAOYSA-N	453.586	2.430	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](NC3CCN(C(=O)c4ccc(OC)cc4)CC3)C2=O)cc1	19890110	URELKPBYXFXMBS-QFIPXVFZSA-N	479.533	2.398	0	40	JEAB	
COc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)c(=O)[nH]c2cc1OC	20080686	UKUBABZNLGMHAK-QHCPKHFHSA-N	493.543	2.056	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	20757227	JBPZBEGLVNPEOI-XCBFCAQUSA-N	458.518	2.086	0	40	JEAB	biogenic
O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1	22024750	BANDMMDNSHAXCI-CYBMUJFWSA-N	451.551	2.014	0	40	JEAB	
CCOc1cccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	22427707	RQIBOLNCJQBAKR-HNNXBMFYSA-N	454.570	2.132	0	40	JEAB	
O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1	22789669	BLWAXNLMRTZYPH-JOCHJYFZSA-N	479.606	2.283	0	40	JEAB	
Cc1ccc(-c2noc(CCCN3CCN(C(=O)CNC(=O)c4ccc5c(c4)OCO5)CC3)n2)cc1	24823239	DQOBNSSEKSRIEB-UHFFFAOYSA-N	491.548	2.281	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C2)CC1	32779785	XBDOAQJFYYAQKU-KRWDZBQOSA-N	469.538	2.423	0	40	JEAB	
COCCNC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1	35682959	SMZMUQMOGZTLCZ-MRXNPFEDSA-N	458.540	2.151	0	40	JEAB	
CCN(Cc1nc2c(oc3ccccc32)c(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	40033552	WFNHVZMVCIHJAA-UHFFFAOYSA-N	458.478	2.176	0	40	JEAB	
COc1ccnc(N2CCN(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)CC2)n1	40158187	KXFCBULAEIOKFS-UHFFFAOYSA-N	486.576	2.341	0	40	JEAB	
CN(C)[C@@H](CNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br)Cc1ccccc1	48326156	BJKOIMXLOQLZHN-OAHLLOKOSA-N	475.430	2.304	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1	58142212	HTVXEUQYPQDTCE-UHFFFAOYSA-N	454.955	2.490	0	40	JEAB	
O=C(Nc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	59472926	JFQZHJLPGGKJCJ-QFIPXVFZSA-N	485.587	2.389	0	40	JEAB	
CC(C)(C)NC(=O)[C@H]1CSCN1C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	71853526	GQDZCXIWMDYOOO-MRXNPFEDSA-N	475.583	2.182	0	40	JEAB	
COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)NCC(C)C)CC2)cc1	101487996	GGBZXZCOEMDQBG-OKZBNKHCSA-N	453.605	2.057	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223609328	SVMFXYDVDHXWGR-SFHVURJKSA-N	491.610	2.332	0	40	JEAB	
CN1CCC(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)CC1	225409439	BHDFAEMDTYDKIZ-UHFFFAOYSA-N	450.373	2.470	0	40	JEAB	
CC(C)CN(C(=O)CS(=O)(=O)Cc1coc(-c2ccc(F)c(F)c2)n1)[C@H]1CCS(=O)(=O)C1	520661389	YYCHAOQGRWVJAB-INIZCTEOSA-N	490.550	2.206	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3cc[nH]n3)CCOc3ccccc3C(=O)N(CC1)CC2	643574374	SRVBQMWXGYOCOW-UHFFFAOYSA-N	453.543	2.083	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	2620314	XKAPKGYXINJLQX-OAQYLSRUSA-N	477.608	2.186	0	40	JEAB	
Cc1nn(C)cc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@@](C)(N=2)[C@@H]1C(=O)Nc1ccccc1	2788016	LJEIJQGNUQHADF-AUSRIQQSSA-N	485.569	2.367	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H](c1ccc(F)cc1)c1nccn1C	9377411	FFIFIOFWJLYOAN-NRFANRHFSA-N	472.542	2.408	0	40	JEAB	
O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	9377622	LYOYBUBWPRYGAO-MRXNPFEDSA-N	462.506	2.317	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@]1(C3)C(=O)NC(=O)N(CC(C)C)C1=O	9510909	HKVMJHRWQHANKL-MZNJEOGPSA-N	451.527	2.029	0	40	JEAB	
CCOC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)c2C(N)=O)C1	9629687	KQIHBWCPCYVMDP-UHFFFAOYSA-N	465.553	2.082	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccn2)c(C)c1	9715283	YPFIBWHPBSZCEY-NRFANRHFSA-N	472.611	2.373	0	40	JEAB	
Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	9989066	BBZAFAYYAFNEMX-UHFFFAOYSA-N	469.519	2.340	0	40	JEAB	
C[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12425496	OLBVMOPWCWIRSB-ACJLOTCBSA-N	477.564	2.310	0	40	JEAB	
COc1ccc([C@H](CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)N2CCOCC2)cc1	12795843	KKMLNGDGQKSZHT-PKTZIBPZSA-N	491.585	2.177	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)C(=O)NCCc1c[nH]c2ccc(OC)cc12	12898389	XFSHNOKELCNLRC-UHFFFAOYSA-N	452.511	2.240	0	40	JEAB	biogenic
C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1	13031419	XTMHMRXQPLVJGD-MRXNPFEDSA-N	465.597	2.093	0	40	JEAB	
CSCC[C@@H](NC(=O)c1ccco1)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1	14847385	OXFJSVVPBBZZRW-LJQANCHMSA-N	458.584	2.350	0	40	JEAB	
COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1OC	15038946	MOKAYYRDOXFXBI-UHFFFAOYSA-N	454.495	2.448	0	40	JEAB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)NC(=O)NC(C)(C)C	17038773	VNODEAFLHJMNIU-OAHLLOKOSA-N	453.561	2.421	0	40	JEAB	
Cc1ccc(-c2noc(CCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1	18151757	ZLPNLJLXFVPICO-UHFFFAOYSA-N	470.551	2.315	0	40	JEAB	
COc1ccc(C(c2c(O)[nH]c(=S)[nH]c2=O)c2c(O)[nH]c(=S)[nH]c2=O)cc1CN1CCCC1	18202212	FIPDTYSRTHROTH-UHFFFAOYSA-N	489.579	2.374	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)n1	21624467	YLMMXXIOMBJYMG-LBPRGKRZSA-N	461.573	2.412	0	40	JEAB	
CC(C)(C)NC(=O)NC(=O)CSc1nnc(CN2CCCCCC2=O)n1-c1cccnc1	22454474	IBPUTVSKQLKCGZ-UHFFFAOYSA-N	459.576	2.281	0	40	JEAB	
CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1	23075103	USWMHGNMQGMNCA-UHFFFAOYSA-N	465.503	2.104	0	40	JEAB	
Cc1nn(CC(C)C)c(C)c1CCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1	23133843	YQCDTHRUOPUGTB-UHFFFAOYSA-N	468.645	2.487	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1CC(=O)NCc1cccs1	33530438	RDHLXFIMZNJRKH-KHTMQZBTSA-N	474.629	2.182	0	40	JEAB	
CCOC(=O)/C=c1/s/c(=C/c2ccc(OCCC(C)C)cc2)c(=O)n1CC(=O)N(CC)CC	96792912	UEKKHNFJSHXXMG-OIYSJFPPSA-N	474.623	2.376	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)cc1F	97943470	JFQNXFAMUOSATP-NRFANRHFSA-N	465.485	2.296	0	40	JEAB	
CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)c1cnccn1)CC2=O	253405595	SQXDURSXYCXQCU-HJIDZEHQSA-N	491.592	2.447	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(Cl)c1	408589932	GLUVQRHLNYFRIS-LLVKDONJSA-N	486.930	2.458	0	40	JEAB	
C[C@H]1CN(C(=O)c2ccc(CNC(=O)N[C@H](C)c3cccc(S(N)(=O)=O)c3)cc2)C[C@@H](C)O1	514013773	RCPZCFIXDIFNEC-IXDOHACOSA-N	474.583	2.144	0	40	JEAB	
CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)COC)CC2=O	958317736	ISTHSIMTQAIPMV-SFTDATJTSA-N	471.598	2.333	0	40	JEAB	
O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccc(S(=O)(=O)N2CCOCC2)c1	3214375	PFIASSPOESNWJZ-UHFFFAOYSA-N	461.521	2.341	0	40	JEAB	
O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	8982762	FNVFGEFKLCVGBL-UHFFFAOYSA-N	497.360	2.363	0	40	JEAB	
CCOc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1	9124613	GRXZKNGLUFRQLZ-IBGZPJMESA-N	461.522	2.051	0	40	JEAB	
COc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1	9284324	GIPRFLWHWYOIKW-NRFANRHFSA-N	475.567	2.109	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1	9403846	DZJIJLICUWIRMF-UHFFFAOYSA-N	456.542	2.298	0	40	JEAB	
CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc21	9413223	DICYSUQXYDOBMX-UHFFFAOYSA-N	462.959	2.009	0	40	JEAB	
CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9448482	UYAZHUNULHSOQZ-HYBUGGRVSA-N	469.563	2.372	0	40	JEAB	
CCc1nnc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)s1	9578735	CEISSXXXQMLQPO-UHFFFAOYSA-N	486.558	2.381	0	40	JEAB	
CCc1ccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1	9632364	ORFMLHOTWNCRLA-MRXNPFEDSA-N	457.577	2.344	0	40	JEAB	
CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)[C@@H]1CCS(=O)(=O)C1	9689726	MPLSRUDNKMGRCG-CQSZACIVSA-N	479.530	2.402	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(N)n(Cc2ccccc2)c1=O	9867627	OZRCAJULQGSAAN-UHFFFAOYSA-N	497.968	2.265	0	40	JEAB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	10109489	YGWOCLFUHPXOFV-XXBNENTESA-N	489.981	2.323	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccc(OC)c(OC)c2)n2nnnc2N1	10231893	IZLWJXGRACRCKY-LJQANCHMSA-N	451.439	2.024	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccco1)N1CCC(C)CC1	11998460	XEQLDHJNJOPXOD-IBGZPJMESA-N	495.623	2.406	0	40	JEAB	
O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)N[C@H]1CCSc2ccc(Cl)cc21	12748580	KPZCILVYMAKUFD-GARXJVFOSA-N	458.005	2.401	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2O1	14571364	INULFUUMOYOZJA-NRFANRHFSA-N	458.536	2.363	0	40	JEAB	
COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1	15779828	PGAKRXNUJDFDEM-UHFFFAOYSA-N	469.563	2.067	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)CC1	21840947	MHVZTXVTGYLEBK-UHFFFAOYSA-N	478.962	2.371	0	40	JEAB	
CCc1ccc2c(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3NCCO)cc(=O)oc2c1	22269185	PHCNRNDNYLYWIS-UHFFFAOYSA-N	474.535	2.367	0	40	JEAB	
O=C(NC[C@@H](c1cccs1)N1CCOCC1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	22358412	DFHNBFDTAWVPMD-MJGOQNOKSA-N	488.635	2.099	0	40	JEAB	
CN1CCN(CCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)CC1	22829739	QQXYUZGXXSNZNW-UHFFFAOYSA-N	471.838	2.167	0	40	JEAB	
Cc1ccccc1CN1CCN(CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)CC1	23248978	MCJITJYBQXKARL-SANMLTNESA-N	463.582	2.087	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(CC)c1ccccc1	23486144	HULYLHXDTSLGOO-UHFFFAOYSA-N	458.511	2.476	0	40	JEAB	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc(CN2CCOCC2)cc1	23817472	VYCINHNVCLMPQS-UHFFFAOYSA-N	479.364	2.310	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1	24606580	IFWIOIRIVVFPAP-CQSZACIVSA-N	466.537	2.361	0	40	JEAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1	25051717	ZIQCTRDJYPTNPD-UHFFFAOYSA-N	460.581	2.360	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)c1	32915439	KAZNABWIXUKLFB-UHFFFAOYSA-N	471.366	2.432	0	40	JEAB	
CCn1c(=O)c(C(=O)CN2CCN(c3cccc(C)c3C)CC2)c(N)n(Cc2ccccc2)c1=O	34800072	ISABMYXZYNHXRP-UHFFFAOYSA-N	475.593	2.282	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	34858788	JVNLTKBIAZNKMZ-LBPRGKRZSA-N	457.961	2.464	0	40	JEAB	
CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1	36358098	JGTWYKAHJFKMIB-DEOSSOPVSA-N	478.549	2.219	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccccc1)N1CCN(C(=O)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)CC1	42382607	POEARZPOGVXRIG-PMACEKPBSA-N	470.547	2.054	0	40	JEAB	
CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	101706281	BHTSHVJHWUBXDJ-OTVYUZCLSA-N	485.587	2.414	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1	226077196	LEYHBTSPVYUZOK-QGZVFWFLSA-N	465.597	2.251	0	40	JEAB	
O=C(COc1cccc(/C=c2\sc3ncnn3c2=O)c1)Nc1ccc(Br)cc1	256055664	OWVVVXFWWXMSPC-SXGWCWSVSA-N	457.309	2.479	0	40	JEAB	
CN(C[C@]1(O)CCCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(OCC(=O)O)cc1	257208138	BKXDKDPUWSEPHH-XMMPIXPASA-N	450.495	2.197	0	40	JEAB	
Cc1nc2cc(NC(=O)CN3CCN(S(C)(=O)=O)C[C@H](COc4ccccc4)C3)ccc2n1C	257255347	KHCNZKNKXVCYTO-LJQANCHMSA-N	485.610	2.093	0	40	JEAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCCOC)S(C)(=O)=O	408620687	QNPCFGKESLUSCB-UHFFFAOYSA-N	463.556	2.256	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1	640281	PFQUNPPUOYTUBC-UHFFFAOYSA-N	453.586	2.430	0	40	JEAB	
O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	2626613	HLKUBUVMAOENCD-UHFFFAOYSA-N	456.476	2.373	0	40	JEAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c(OC)c1	2723513	LCUSXQHCBUUERV-UHFFFAOYSA-N	474.495	2.027	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9252622	HVCMCWPEDNXHMF-IBGZPJMESA-N	496.611	2.258	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC(=O)NCc1ccco1	9315734	KJPMOMXARLIIFJ-FMIVXFBMSA-N	489.550	2.427	0	40	JEAB	
COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1	9356458	DAFCLOKNTXUFLE-UHFFFAOYSA-N	461.540	2.108	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1	9628403	ZMTAWRPXVZTNSM-SFHVURJKSA-N	494.610	2.129	0	40	JEAB	
COc1ccccc1OCC(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1	11665852	DGNOZSWDZULMHG-UHFFFAOYSA-N	463.473	2.086	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1)NC[C@H]1CCCO1	11847551	KNMLWENSBYOSCE-QGZVFWFLSA-N	452.536	2.097	0	40	JEAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cc(C=O)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	12447645	BTXDTLDRUMNVOG-FDFHNCONSA-N	492.484	2.336	0	40	JEAB	biogenic,in-vitro
Cc1c(NS(=O)(=O)c2ccc(C(=O)NC3CCC(O)CC3)cc2)c(=O)n(-c2ccccc2)n1C	12548460	NTHJMMPGNAVFMN-UHFFFAOYSA-N	484.578	2.319	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)c1ccc(N3CCCC3=O)cc1)c(=O)n2Cc1ccccc1	12556731	GXBPHEAMIMEREP-UHFFFAOYSA-N	471.517	2.438	0	40	JEAB	
CCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)cc1	13036787	QABFTXKTDXCVFP-UHFFFAOYSA-N	459.510	2.337	0	40	JEAB	
CC[C@H](C)N(C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O)[C@H]1CCS(=O)(=O)C1	14128857	QLCQPLULCOWIHH-DDVAMESESA-N	461.540	2.014	0	40	JEAB	
CC(C)Cc1nnc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)s1	14380336	YVJDVECNCPEZIA-UHFFFAOYSA-N	492.627	2.216	0	40	JEAB	
COC(=O)Cc1c(C(=O)OC)sc2nc(CSc3nnc(NC4CC4)s3)[nH]c(=O)c12	17832300	DKPHPXPSFTWLER-UHFFFAOYSA-N	467.554	2.205	0	40	JEAB	
C[C@@H](NC(=O)COC(=O)c1cccc(C(=O)OCC(=O)N[C@H](C)c2ccco2)n1)c1ccco1	18970700	DIULVQWERQRUBL-HUUCEWRRSA-N	469.450	2.336	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1	19593914	WGYUFZGTSGOFSY-HSZRJFAPSA-N	493.543	2.220	0	40	JEAB	
COc1ccc(OC)c(-n2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)c1	19939294	DNJFNWXAJZICIP-UHFFFAOYSA-N	476.537	2.235	0	40	JEAB	
O=C(NCc1ccccc1-n1ccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	20451681	PUWOXLFLZUJGCW-UHFFFAOYSA-N	460.943	2.477	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1N(C)S(C)(=O)=O	20459802	MDNQZLDWMQZGTO-UHFFFAOYSA-N	467.569	2.128	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN([C@@H](C)C(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)cc1	23376965	MHUFUCXPQJLKSL-INIZCTEOSA-N	469.611	2.227	0	40	JEAB	
C[C@@H](c1ccccc1)N1C[C@@H](C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1=O	23701379	GIVKXOGRKBSNBM-HKUYNNGSSA-N	465.579	2.010	0	40	JEAB	
O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1ccccc1C(=O)NCc1ccco1	24973777	ZAPBCUVMGCQHCA-UHFFFAOYSA-N	460.446	2.139	0	40	JEAB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1)C(=O)Nc1ccc2c(c1)OCCO2	32708109	CFRLDLQNTHKIMF-LBPRGKRZSA-N	488.440	2.482	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	32740926	XALVASATISFITN-HXUWFJFHSA-N	483.512	2.391	0	40	JEAB	
CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12	33169987	OMRBWOSAYBSTIJ-UHFFFAOYSA-N	484.607	2.429	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCC[C@H]2CCCC[C@@H]21	35380311	BBMOHIJGTCNKCI-CTNGQTDRSA-N	477.627	2.335	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223609558	TUZWFWKGCPPWFN-GOSISDBHSA-N	491.610	2.332	0	40	JEAB	
CC[C@@H](Oc1ccccc1OC)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224479905	BKPSBLRGUFTVFB-HXUWFJFHSA-N	478.567	2.069	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225691013	OKURPGWEFUAQMH-HXUWFJFHSA-N	474.627	2.284	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccccc2Cl)CC1=O	408659360	SEZNLMIUKCCOAG-CYBMUJFWSA-N	475.885	2.032	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3cc(C)n(C)n3)CCOc3ccccc3C(=O)N(CC1)CC2	643574230	KJEFEOVQUSPTBQ-UHFFFAOYSA-N	481.597	2.402	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCC(=O)N2CCCCC2)cc1N(C)S(=O)(=O)c1ccccc1	8754051	IMWLOGUHALMIIC-UHFFFAOYSA-N	495.623	2.201	0	40	JEAB	
O=C(NCc1nnc2ccccn12)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	8778913	LGFDZUXUDDKZCO-UHFFFAOYSA-N	465.491	2.231	0	40	JEAB	
CCN(c1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1)S(C)(=O)=O	8918850	KLIBWOVBEFXCLA-HSZRJFAPSA-N	455.536	2.439	0	40	JEAB	
CCn1c(CCC(N)=O)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	9217916	XFCKSSYXYSWUSU-UHFFFAOYSA-N	494.643	2.011	0	40	JEAB	
COc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc(O)c(Cc2ccccc2)c1=O	9335065	XTNMFDJFGYQSJD-UHFFFAOYSA-N	467.547	2.488	0	40	JEAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1	12662089	DMLCNXOPGJVITG-BTYIYWSLSA-N	459.543	2.289	0	40	JEAB	biogenic
O=C(Cc1noc2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12681997	DZBOOFKPGAQDEQ-UHFFFAOYSA-N	457.508	2.065	0	40	JEAB	
COc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1	12686983	AWZRPWVMKVFAFI-UHFFFAOYSA-N	482.942	2.322	0	40	JEAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NC2CCCCC2)cc1	12715565	DBGKBWPTUOXGGH-ZDUSSCGKSA-N	459.572	2.313	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21	13508392	CCDHHCGTXHOPMZ-QFIPXVFZSA-N	451.483	2.458	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cn4cncn4)cc3)CC2)cc1	13689449	WRUMYMLPHHCABH-UHFFFAOYSA-N	455.540	2.374	0	40	JEAB	
COc1cc(C)c(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1OC	15606158	KBTKUYYOQKFWLU-KRWDZBQOSA-N	460.508	2.050	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(C(=O)C2CC2)CC1	15787985	ZESSMACHKXVMBA-UHFFFAOYSA-N	453.564	2.128	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C)C)cc1	17913331	UDTIEWJOMXFBAR-HSZRJFAPSA-N	475.611	2.068	0	40	JEAB	
COC(=O)Cn1c(S[C@@H](C)C(=O)NC(=O)NCc2ccccc2)nc2ccccc2c1=O	18592699	JBHBMAQZZVLQOU-AWEZNQCLSA-N	454.508	2.076	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1OC	19817859	ZFLJKGSNCGBFPH-VXKWHMMOSA-N	466.538	2.232	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(COC(=O)C[C@H](NC(N)=O)c3ccc(Cl)cc3)nnc12	22029672	AFWNELBCSNFBRM-HNNXBMFYSA-N	454.874	2.078	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccc(Br)cc2)cc1	22228953	PFJHDZSIRQFTSD-UHFFFAOYSA-N	468.373	2.433	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(F)(F)F)cc3)c(=O)n2[C@H]1c1cnn(C)c1C	22712472	JERYIIBVUFNGHW-WBNHJWIASA-N	476.480	2.469	0	40	JEAB	
O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(CCOc2ccccc2)CC1	23642153	YVSMEBXGKALLQB-LJQANCHMSA-N	463.625	2.372	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)nc2ccc(Cl)cc12	24601444	TWOVXUVPBWAOOM-UHFFFAOYSA-N	490.969	2.244	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1	26775217	KCHAGTCXNOWJHR-UHFFFAOYSA-N	487.578	2.068	0	40	JEAB	
COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccccc2)N3C)cc1	35442425	KRHNJHTWQFIMPO-PWWKTKHKSA-N	450.583	2.165	0	40	JEAB	biogenic,in-vitro
CS(=O)(=O)N1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1	36357286	ANGXILGIJJBUHY-OAQYLSRUSA-N	471.535	2.091	0	40	JEAB	
COc1cc(NC(=O)[C@@H](C)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc(OC)c1	36385531	DJGZAEBYGBUOAD-OPAMFIHVSA-N	455.511	2.015	0	40	JEAB	
CCOCCn1c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952923	HDNFFGZNANHQCC-UHFFFAOYSA-N	481.384	2.089	0	40	JEAB	
CC[C@]1(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)NC4CC4)c3)cc2)CCC(=O)NC1=O	62625775	VQQLNSNGSJJERR-XMMPIXPASA-N	485.562	2.473	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2cnc3nc(N4CCC[C@@H](C)C4)sc3c2=O)CC1	67226091	AHEZQWOORXZORA-QGZVFWFLSA-N	482.610	2.447	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1cccnc1Cl	67239547	IOEDHVNROYWPFK-UHFFFAOYSA-N	487.973	2.035	0	40	JEAB	
CC(C)n1cnc([C@@H]2CN(S(C)(=O)=O)c3ccc(C(=O)N(C)Cc4ccccn4)cc32)n1	96156463	QTHKSPZOVTUWCP-LJQANCHMSA-N	454.556	2.438	0	40	JEAB	
CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)ccc1OC	222923352	XAVXSXCRLQEDAG-UHFFFAOYSA-N	469.585	2.195	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223653432	OPGQBXTZMLEGNT-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
COc1ccc([C@H](CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)NS(C)(=O)=O)cc1	225953338	RGFMWKKBELPRRV-SFHVURJKSA-N	475.596	2.369	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccco3)c3sc(=O)[nH]c3S[C@@H]12	245227648	LPGFHJNTNQBCKA-TYZICILISA-N	460.533	2.368	0	40	JEAB	
Cn1ccc(NC(=O)CN2CCO[C@@H](c3cc(CCOc4ccc(Cl)cc4)n(C)n3)C2)n1	257214267	CLIAVDVMCMAPMZ-HXUWFJFHSA-N	458.950	2.441	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCCCN1CCOCC1	408588755	DWSYJCOOECCPIM-UHFFFAOYSA-N	474.023	2.168	0	40	JEAB	
C[C@@H](C(=O)NCCCN1CCOCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	408630876	XLQBMIPBTSABOC-IBGZPJMESA-N	461.584	2.472	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)c1	408666594	RELUDYWXCXRPEF-INIZCTEOSA-N	468.462	2.274	0	40	JEAB	
O=C1C[C@H]2[C@H](CCN2Cc2ccnc(N3CCOCC3)c2)N1Cc1ccc(-n2cccn2)cc1	585109157	YLILYXKLILLPKI-ZEQRLZLVSA-N	458.566	2.479	0	40	JEAB	
CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1N1CCOCC1	8965993	CELDJHNRWQLYEC-UHFFFAOYSA-N	472.611	2.378	0	40	JEAB	
Cn1c(=O)c2c(nc3n(C[C@@H]4CCCO4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O	9126746	SLOSQZWCFBVXNM-AWEZNQCLSA-N	458.316	2.295	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3nc(S(C)(=O)=O)ncc3Cl)cc2)CC1	9431671	UHLHKHOVNGSXNO-UHFFFAOYSA-N	472.976	2.206	0	40	JEAB	
Cc1nc2n(n1)-c1nnc(SCC(=O)NC[C@H]3CCCO3)n1-c1sc3c(c1-2)CCCC3	9500141	GZLZXRDMWZEOBS-GFCCVEGCSA-N	457.585	2.464	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1	9793620	JMOJBGGDXNJCNK-CJTWTEFWSA-N	459.524	2.414	0	40	JEAB	
Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)CNC(=O)c3ccco3)cc2)cc1	10041519	ZIDMZZOMWOLTJP-UHFFFAOYSA-N	478.457	2.079	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccccc1OC	10157526	QYNHDSBPQVQVPB-VXKWHMMOSA-N	466.538	2.232	0	40	JEAB	
CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3cc(OC)ccc3OC)=C2C(=O)OC)cc1	10273570	RXWJKHORNWIGQD-OAQYLSRUSA-N	490.534	2.357	0	40	JEAB	
O=C(CN1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1)Nc1ccccc1	12614718	USKPOQQGFXCNTJ-UHFFFAOYSA-N	470.595	2.304	0	40	JEAB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CCCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	12660394	ZPYOXVKJNQBTTC-QGZKAKBVSA-N	461.599	2.153	0	40	JEAB	biogenic
C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N1c2ccccc2NC(=O)C1(C)C	12817690	YMBVVXDATFNMGU-NSHDSACASA-N	465.915	2.297	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)NC(=O)NC1	12928870	NIFUZLDBMJCEBK-UHFFFAOYSA-N	473.555	2.198	0	40	JEAB	
C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1	13073366	UWAGPHXJMYEEEG-GOSISDBHSA-N	459.568	2.032	0	40	JEAB	
COCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O	14085653	ZPYJSSURNRVPDS-HSZRJFAPSA-N	497.533	2.003	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2ccccc2O1	14571418	PTFGLHLMKXNBDG-NRFANRHFSA-N	474.535	2.063	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(C)cc2)cc1	22829628	GINSGJYFVMZSPB-UHFFFAOYSA-N	488.654	2.343	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)c(OC)c1	23077550	DDDKOJWIHZWSBE-MSOLQXFVSA-N	497.548	2.464	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)Cn1cnc2sccc2c1=O	24773696	CUDWBCWCWRZFSO-UHFFFAOYSA-N	460.581	2.468	0	40	JEAB	
COc1cccc(NC(=O)[C@@H](OC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c2ccccc2)c1	24975457	CZEVQUCRDCPJPS-FQEVSTJZSA-N	467.503	2.416	0	40	JEAB	
CN(C)[C@H](CNC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1cccs1	25777614	GYUJYFFNODBTEE-OAHLLOKOSA-N	457.383	2.320	0	40	JEAB	
CCn1c(SCC(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)nnc1-c1ccco1	32788139	ZMUYAEBDNITGQH-IBGZPJMESA-N	483.550	2.303	0	40	JEAB	
COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	32870787	AVGWMXOEZKDHBW-IBGZPJMESA-N	468.510	2.365	0	40	JEAB	
CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)C(=O)N(C)C	32931676	NPUUAQOWIUZTST-SFHVURJKSA-N	461.987	2.499	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2snc(C(=O)NCc3ccccc3Cl)c2N)CC1	33171895	VUAHLMPINUWGBE-UHFFFAOYSA-N	451.936	2.223	0	40	JEAB	
CC(=O)NCCc1ccc(C(=O)COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)s1	40012300	GHGMULGSZJHKEA-LJQANCHMSA-N	478.592	2.314	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)Nc1cnn(CCN2CCNC2=O)c1	58177887	OEDUJPABUDVYIY-KRWDZBQOSA-N	474.587	2.032	0	40	JEAB	
COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2cc(C)nn2C)cc1	67896704	AJFSIYRUIPRWOR-ZJSXRUAMSA-N	464.522	2.450	0	40	JEAB	biogenic,in-vitro
CN(C)[C@H](CNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1)c1ccc2c(c1)CCO2	90607265	LEBLZBKCMKXWHW-OAQYLSRUSA-N	479.624	2.133	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CCC(=O)O)C(=O)[C@H]34)[C@H]12	101175328	IPTGDWJZBSSHEZ-WYUZVMCOSA-N	486.571	2.393	0	40	JEAB	
COc1ccccc1OCCNC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	223640437	LIVDSDPBWFDIIN-UHFFFAOYSA-N	457.346	2.419	0	40	JEAB	
Cc1nn(C)cc1NC(=O)CN1CCO[C@@H](c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)C1	257282258	OTAYYIQSXDBZLD-OAQYLSRUSA-N	460.485	2.363	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1	408700415	FRIIWZQBMGEJEI-UHFFFAOYSA-N	451.570	2.428	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(C(=O)c1ccccn1)CC2	1549166630	GWWRCLLBTQSVQF-QFIPXVFZSA-N	462.550	2.219	0	40	JEAB	
O=C(CN1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)NC1CCCCC1	2037879288	LGPTYLOHWJHFQZ-MHZLTWQESA-N	482.625	2.402	0	40	JEAB	
O=C(CCC1CCCCC1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1	1873880	JPSKBQFTRXMEMV-HXUWFJFHSA-N	468.432	2.364	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccc(Cl)cc1	2192826	UKGVJNYWNAPZTA-IBGZPJMESA-N	482.777	2.458	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(c3ncccn3)C2)cc1	3841369	KYBDOACFFBSDCT-JKSUJKDBSA-N	453.524	2.071	0	40	JEAB	biogenic,in-vitro
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	8425897	FRBIHCBOMYBTCW-SRKIZSPNSA-N	466.490	2.473	0	40	JEAB	
Cc1ccccc1N1CCCn2c1nc1c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n1C	9519216	AWPBTVIJDKKUFX-UHFFFAOYSA-N	459.506	2.490	0	40	JEAB	
CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccccc2Oc2ccccc2)c1=O	9609345	ZPPFKARNBZHGRZ-UHFFFAOYSA-N	479.537	2.270	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(C)c1	9633024	NXIJTZZBJITVSK-INIZCTEOSA-N	457.577	2.398	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)sc(C)c1C	9634220	KCPDEBDSBSMSER-UHFFFAOYSA-N	493.563	2.152	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1cccc(Cl)c1	9664497	KGGQKZOZJAUMKO-UHFFFAOYSA-N	452.916	2.465	0	40	JEAB	
Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1=O	9668511	QSUBKVIPHVNLRY-MJGOQNOKSA-N	457.552	2.444	0	40	JEAB	
COc1ccccc1NC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1	9747122	JQRFFEJVICYEDK-OAHLLOKOSA-N	451.570	2.445	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(OC)c(OC)c5)CC4)ncnc32)c1	9851051	XYTRJRFBXLGXHW-UHFFFAOYSA-N	489.536	2.128	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1	9882385	VUNJXJYUWLDBJP-UHFFFAOYSA-N	456.524	2.411	0	40	JEAB	
CCCNC(=O)CN(C)C(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	10219462	MEQGNZJFGRULCY-UHFFFAOYSA-N	450.388	2.379	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccccc5OC)C(=O)[C@H]24)O3)cc1OC	12896172	KQPMGRQWGVRVLH-SZBRSHHCSA-N	464.518	2.358	0	40	JEAB	
Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12911041	NRGKTFNVMLRQHE-LJQANCHMSA-N	499.618	2.070	0	40	JEAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)CC1=O	12943571	YEBLPOKAYIXJOD-CYBMUJFWSA-N	478.910	2.089	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccccc1OC	13552503	MWJMXDNFEKYKCZ-FCHUYYIVSA-N	450.539	2.219	0	40	JEAB	
COc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C(C)C)s3)n2C)c1	13956713	DANOSFPTCJJGBP-UHFFFAOYSA-N	461.573	2.459	0	40	JEAB	
Cn1c(Cl)cnc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1	14756369	DMFLJTPVZWWWID-UHFFFAOYSA-N	455.949	2.437	0	40	JEAB	
C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12	15755663	HHKYYIYWRLBAAM-NGVVTVSOSA-N	463.538	2.346	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1	16283052	DSDPQALZDGWLLC-UHFFFAOYSA-N	466.512	2.067	0	40	JEAB	
COc1ccc(C(C)C)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	20033503	MBZIRHFDOIQYPQ-UHFFFAOYSA-N	468.597	2.318	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(C3CC3)n2N)c(C(=O)OCC)c1C	20817622	HOJBKTCAMDINJU-UHFFFAOYSA-N	453.546	2.323	0	40	JEAB	
CCCn1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nc2cc(S(N)(=O)=O)ccc21	23044129	JRCVWXZFRGXZRP-UHFFFAOYSA-N	480.593	2.031	0	40	JEAB	
CC(C)C[C@@H](C(=O)N1CCN(Cc2nc(=O)c3sccc3[nH]2)CC1)N1C(=O)c2ccccc2C1=O	24528020	HCQRBVAWTSUEBI-IBGZPJMESA-N	493.589	2.340	0	40	JEAB	
Cc1nc(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2C)sc1C	28211946	XONQLHHIXGBIPW-UHFFFAOYSA-N	460.541	2.278	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(C)Cc1ccc(OC)c(OC)c1)c1ccc2c(c1)OCO2	44899685	JMWMZOIRQMODTC-UHFFFAOYSA-N	450.513	2.247	0	40	JEAB	
C[C@H]1CCCN(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)C1	260764765	MFFVHZFBALXYBL-SFHVURJKSA-N	453.605	2.242	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)c1	408559075	LBUSEDQRYHWHOA-INIZCTEOSA-N	462.524	2.150	0	40	JEAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408664541	QQQMFSXIZXZKGC-OYUDYFSCSA-N	461.312	2.300	0	40	JEAB	
O=C1C[C@H](c2ccccc2)N(C(=O)CCCC(=O)N2CCNC(=O)C[C@@H]2c2ccccc2)CCN1	512201337	YLPNQVVUEYOSSG-DHIUTWEWSA-N	476.577	2.336	0	40	JEAB	
CCOC(=O)C(SC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OCC	1565403	UXOWXEAYQGELQZ-UHFFFAOYSA-N	486.589	2.446	0	40	JEAB	
O=c1ccc(NS(=O)(=O)c2ccccc2)c2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1	5392794	NLFUFLIHUYJKQY-ZWKOTPCHSA-N	485.587	2.457	0	40	JEAB	biogenic,in-vitro
CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C	5542195	SWOVJOSFBUHPNM-OALUTQOASA-N	463.575	2.333	0	40	JEAB	
CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCO2	8708531	MONCMIYCZDZKIB-YJYMSZOUSA-N	473.507	2.049	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1	9120409	NINQTUOSHSELTK-OXJNMPFZSA-N	462.572	2.248	0	40	JEAB	
O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	9435648	RAZXTLRKJKKSQF-DEOSSOPVSA-N	490.512	2.171	0	40	JEAB	
CSCC[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	9952156	FDNINBGJVNASBJ-KRWDZBQOSA-N	481.596	2.099	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1cccc(N2C(=O)c3ccc(C(=O)NC[C@H]4CCCO4)cc3C2=O)c1	10060529	KICOAHMQNNSOGV-VQTJNVASSA-N	477.517	2.305	0	40	JEAB	
COc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758159	XYBCDSMKSOJURW-UHFFFAOYSA-N	491.573	2.154	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)cc1	12472503	XLFSIMZZLGMCSE-LBPRGKRZSA-N	473.580	2.242	0	40	JEAB	
COc1ccc(CC(=O)NC2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1OC	12644621	QRGWELAXMCYFCR-UHFFFAOYSA-N	455.511	2.194	0	40	JEAB	
CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)[C@H]1CCS(=O)(=O)C1	12890543	PSFDGYCBYWAOLV-KRWDZBQOSA-N	472.629	2.299	0	40	JEAB	
Cc1cccc(NC(=O)CN2CCN(C(=O)NCc3cccnc3N3CCOCC3)CC2)c1C	12984897	AJXMTTNBBHUWJA-UHFFFAOYSA-N	466.586	2.001	0	40	JEAB	
COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1	13502938	JQBBWTPMMGQWHJ-UHFFFAOYSA-N	485.562	2.220	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1	15936305	JFPZPXIOAGBDIF-HXUWFJFHSA-N	456.474	2.048	0	40	JEAB	
NS(=O)(=O)c1cc2c(cc1Cl)N=CN(S(=O)(=O)c1cccc3ccccc13)S2(=O)=O	16545066	FPJQDXZFIPQYHQ-UHFFFAOYSA-N	485.952	2.194	0	40	JEAB	
Cc1cc(C(F)F)n2ncc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2n1	19841178	QOULBOOCBOSWQK-UHFFFAOYSA-N	451.455	2.249	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1S(=O)(=O)N1CCOCC1	20483861	MMBUUWPJBWJAEO-UHFFFAOYSA-N	473.551	2.091	0	40	JEAB	
COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC(N)=O	22107902	PDWCIHGKAOGFDE-UHFFFAOYSA-N	493.387	2.179	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)C(=O)N2CCN(C)CC2)cc1	22996633	XUNWQMXDBMTJRM-UHFFFAOYSA-N	470.595	2.333	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)Cc2c(C)nc3nc(SC)nn3c2C)N2CCOCC2)cc1	23995175	FLTPRCVROVEYRA-HXUWFJFHSA-N	470.599	2.204	0	40	JEAB	
CCc1ccc2c(COC(=O)[C@@H](C)NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc(=O)oc2c1	32866051	VKVZRQIEGJKGLL-OAHLLOKOSA-N	486.546	2.467	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4C)c(=O)c3s2)C1	33141218	CGQFBIUKSSYAHN-HNNXBMFYSA-N	454.556	2.153	0	40	JEAB	
COC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	34835347	URRKFEGQJCRJPX-AUWJEWJLSA-N	478.841	2.373	0	40	JEAB	
COc1cc2ncn(CC(=O)N[C@H](CCSC)C(=O)Nc3nc(C)cs3)c(=O)c2cc1OC	36589853	FYPJCOQIEIALFW-CQSZACIVSA-N	491.595	2.055	0	40	JEAB	biogenic
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cn2ccnc2)cc1	44882485	LKPQDAOEPQBCAH-UHFFFAOYSA-N	456.524	2.213	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	59418433	QFLVXPHQHTYGDW-QUYTYNJFSA-N	497.573	2.475	0	40	JEAB	
CN1CCN(CCCNC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)[C@H](c2ccccc2)C1	65594718	FROLFSKKKORJBV-QHCPKHFHSA-N	463.582	2.247	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2nc3cc(-c4ccccc4)nc(C)n3c2=O)CC1	67226653	UQSWYEGZYMZYIX-UHFFFAOYSA-N	458.522	2.224	0	40	JEAB	
COc1cc(OC)c(NC(=O)CSc2nc(C)c(CN3CCOCC3)c(=O)[nH]2)cc1Cl	71195235	BYMSIIQNPJZRAC-UHFFFAOYSA-N	468.963	2.312	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@@]34C=C[C@H]2O4)cc1OC	100786729	PAAFOUOBLJGIRE-ONOGEGBSSA-N	450.447	2.358	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223623653	FKGNFTXTGSLHKD-GOSISDBHSA-N	489.594	2.433	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O	408661905	WKKCMAHJMXPAAE-AWEZNQCLSA-N	459.886	2.332	0	40	JEAB	
COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(CN(C(=O)Nc4ccc(F)cc4)C3)C2)c1	1534639848	LKPPZJYEZIIDPT-HXUWFJFHSA-N	454.502	2.277	0	40	JEAB	
O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2	2056226055	JAKDKZXNKWWPCZ-DNVCBOLYSA-N	460.403	2.383	0	40	JEAB	
COCCN(C(=O)CNc1ccc(F)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3443186	CSEGTMUZUSUXIW-UHFFFAOYSA-N	475.908	2.051	0	40	JEAB	
O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1	4004919	DEJKDZGMFZGSAR-UHFFFAOYSA-N	469.973	2.062	0	40	JEAB	
C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	8940495	JYNSOJDENSDQCQ-MRXNPFEDSA-N	499.559	2.007	0	40	JEAB	
CN(CC(=O)O)C(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1	8952615	OMRBZJXSRXRSBW-FQEVSTJZSA-N	486.569	2.385	0	40	JEAB	biogenic
CN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1	9125509	GGOUTVBWOZGSNA-HNNXBMFYSA-N	475.533	2.323	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)cc21	9344396	NHWQCEXDKDFVBM-UHFFFAOYSA-N	476.505	2.032	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1nc2ccsc2c(=O)[nH]1	9467245	DJDWSOVWNCSINC-VUDBWIFFSA-N	468.944	2.259	0	40	JEAB	
CC[C@@H](OC(=O)[C@@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9833729	SJJHJPKLIXLVHQ-RTBURBONSA-N	493.607	2.146	0	40	JEAB	
CCOc1ccc([C@@H]2NC(=O)NC(CS(=O)(=O)c3cc(OC)ccc3OC)=C2C(=O)OC)cc1	10273571	RXWJKHORNWIGQD-NRFANRHFSA-N	490.534	2.357	0	40	JEAB	
O=C(c1ccc(Br)o1)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1	12391647	KGMMWQDLOFFZQG-UHFFFAOYSA-N	475.708	2.378	0	40	JEAB	
CC1(C)Cc2c(sc3c2c(=O)n([C@H]2CCOC(C)(C)C2)c(=O)n3CC(=O)N2CCOCC2)CO1	12409291	JPFRDANCQKAZOL-HNNXBMFYSA-N	491.610	2.065	0	40	JEAB	
CN(CCc1ccccn1)[C@@H]1[C@@H](O)[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@H]2CO[C@@H]1O2	12489903	AFVPPFPOPGCDMA-SSSFQFABSA-N	453.461	2.098	0	40	JEAB	biogenic,in-vitro
CCc1ccccc1N1C[C@@H](C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)CC1=O	12626832	FAOQOKXUMFIIGF-QFIPXVFZSA-N	485.606	2.080	0	40	JEAB	
COCCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	13496957	ULRVIDOOVIKZGM-UHFFFAOYSA-N	495.623	2.137	0	40	JEAB	
CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CCNC(=O)c3ccccc3F)n2C)s1	13956193	AQKSDKZREFJZFF-NSHDSACASA-N	463.564	2.460	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	16012781	REEZZPMNYMBZSP-XQNUDUSMSA-N	487.343	2.098	0	40	JEAB	
Cn1c(=O)c2[nH]c(Sc3cc(C(F)(F)F)c4cc5c(cc4n3)OCO5)nc2n(C)c1=O	16363719	HAQLABOAVIUYTK-UHFFFAOYSA-N	451.386	2.407	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@@H](c2cc(OC)ccc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	19529476	KVLSWAOUJDUDDR-AIFLQVKLSA-N	468.506	2.484	0	40	JEAB	
CCOc1ccc(Cl)cc1S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	20033488	AJOJXXJXPZMQTL-UHFFFAOYSA-N	474.988	2.238	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)cc2c1	20080542	QTKFQIRKLDGCSX-HSZRJFAPSA-N	477.544	2.438	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)n1	20493454	HEJPDRAPTXUSAH-UHFFFAOYSA-N	461.525	2.210	0	40	JEAB	
OCCN1CCN(C[C@@H](O)Cn2c3ccccc3c3cc(I)ccc32)CC1	22038689	FREIDLYVRJJKDN-QGZVFWFLSA-N	479.362	2.370	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)N2c3ccccc3CC[C@H]2C)cc1C	22062353	WVTPOIZKWUKNMW-RFWXGWTQSA-N	486.590	2.338	0	40	JEAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN4CCC[C@@H]4C3)cc2c1	22795136	RPSAIRVSTJFWPO-TXTKFYIRSA-N	463.586	2.125	0	40	JEAB	
COCCNC(=O)c1c(NC(=O)CSc2nnnn2CC(C)C)sc2c1CCCC2	24754998	RSOOBUGEPHDBPY-UHFFFAOYSA-N	452.606	2.376	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)c1C	25480359	OZHRPWSITCBLTM-AWEZNQCLSA-N	490.509	2.036	0	40	JEAB	
CC(C)CN1CCO[C@@H](CNS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)C1	26957323	FKUDLKMUCIXXIX-HNNXBMFYSA-N	475.398	2.174	0	40	JEAB	
C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(-n2ccnc2)cc1	32970963	WSOSJCNPLQKFSX-SFHVURJKSA-N	453.568	2.299	0	40	JEAB	
O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(c3ncccn3)CC2)c2ccc(Br)cc21	36359420	CRHUNANXBNICQP-GOSISDBHSA-N	474.315	2.226	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)c1nc(S(C)(=O)=O)n2ccccc12	48290795	DRBHVUCQKAJERB-UHFFFAOYSA-N	465.329	2.177	0	40	JEAB	
CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	100901985	BHTSHVJHWUBXDJ-HDYRZAHTSA-N	485.587	2.414	0	40	JEAB	
CCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2cc(S(N)(=O)=O)ccc21	101061446	KWZDOEPYOMZLJT-XDOYNYLZSA-N	481.621	2.360	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1	222627922	GXVXCCHYXCCXDV-UHFFFAOYSA-N	453.590	2.011	0	40	JEAB	
CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222925171	ZBMNKGQJJVIAAO-FQEVSTJZSA-N	471.579	2.206	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225195265	GNNSXFOKDBUNLB-OAHLLOKOSA-N	482.400	2.378	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)cc1	408597013	YKYHUSGORZQDKE-UHFFFAOYSA-N	471.514	2.444	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1	408655784	MFJNBSLTKBJIEY-AWEZNQCLSA-N	490.310	2.133	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408657165	GLFRAZGNWBANLG-PEYKTXOXSA-N	470.522	2.402	0	40	JEAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1O[C@@H](C)C(=O)O	409011322	GBPVRHRQUOSTMN-PFSWGADMSA-N	457.414	2.218	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2cc(C)cc(C)c2)cc1OC	409029274	YBRZUBQHAGRNDO-UHFFFAOYSA-N	489.594	2.240	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(I)cc1	409265514	VIPVWHSSWDUYBS-UHFFFAOYSA-N	488.303	2.102	0	40	JEAB	
COc1cccc(CN2CCCN(C(C)=O)c3ccccc3CN(C(=O)C[C@H](N)C(=O)O)CC2)c1	643556403	LNEVAQFLFIJZDW-QHCPKHFHSA-N	482.581	2.085	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)nc(OC)n1	2370840	DBCPYXMSUUANMP-JXMROGBWSA-N	489.535	2.414	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)NC2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1	4388731	YPKXGILTNPGQMU-UHFFFAOYSA-N	482.537	2.494	0	40	JEAB	
O=c1ccn([C@@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)[nH]1	4974272	YQHCGMPQZCIQPS-RFRHCEIRSA-N	486.524	2.165	0	40	JEAB	
COc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C[S@@](=O)C3)cc1	6184140	YPVFDUFBBVCETE-HKBQPEDESA-N	474.564	2.146	0	40	JEAB	
COc1ccccc1-c1cc(=O)n2c3ccccc3nc2n1CC(=O)N1CCC(C(N)=O)CC1	9262070	JLXWDLQNWLMQHX-UHFFFAOYSA-N	459.506	2.049	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]12	9356236	JLMMDRVTXHWKNK-DICRZQGBSA-N	464.268	2.023	0	40	JEAB	
O=CN1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)CC1	10283128	MCFXDYCTTQBXGI-UHFFFAOYSA-N	456.351	2.489	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1	11696152	HPKDIVGHRACVSO-KRWDZBQOSA-N	470.551	2.247	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@@H]1CCCN1CC	12891640	XLTBXLQAKGJNBH-QQMNAOGKSA-N	484.597	2.495	0	40	JEAB	biogenic
CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccncc1	13150854	KYESUHNIVMEKOB-OAQYLSRUSA-N	472.567	2.065	0	40	JEAB	
COc1cccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C(=O)c3ccco3)CC2)c1OC	13504543	VWGOSEUJFZTNSL-UWJYYQICSA-N	482.541	2.010	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)CC1	15673394	ZVXRQTJLROFPMS-UHFFFAOYSA-N	458.515	2.046	0	40	JEAB	
Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2)c1	17135575	RIULZGLHPNUEJU-UHFFFAOYSA-N	466.498	2.413	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccco1	23846101	RFHWEOLZPQQBJC-FQEVSTJZSA-N	491.573	2.035	0	40	JEAB	
CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@@H]2CS[C@H](Cc3ccc(F)cc3)C(=O)N2)cc1	25609657	MBOVOJUANFTFBO-LEWJYISDSA-N	493.626	2.113	0	40	JEAB	
COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc(Cl)c1Cl)C(=O)OC	31806984	YECWUUMZBGMGCB-SUMWQHHRSA-N	455.298	2.478	0	40	JEAB	
O=C(CSc1nnc(N2CCN(C(=O)Cc3cccs3)CC2)s1)NCc1ccco1	38488233	QTMAWFSDDNQEDQ-UHFFFAOYSA-N	463.610	2.492	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1	57520151	QPLWHNSTZGYVEZ-UHFFFAOYSA-N	452.496	2.072	0	40	JEAB	
COc1cc(OC)c(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)cc1Cl	101166639	BWTZQRSECXVRDF-QZTJIDSGSA-N	461.837	2.428	0	40	JEAB	
c1ccc([Sn](c2ccccc2)(c2ccccc2)n2cnc3cncnc32)cc1	195763813	MTCHVHDUJOHXLZ-UHFFFAOYSA-N	469.136	2.342	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222506903	NXTAIUNPJMGKIB-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3ncn[nH]3)C2)cc1Cl	222604425	JEQQIPDCLCWFSS-CYBMUJFWSA-N	474.008	2.166	0	40	JEAB	
C[C@H](NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1	223891213	WAJTXAYCSSDHBD-LSDHHAIUSA-N	454.570	2.131	0	40	JEAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224070304	AGGIUKHQOYTYPK-OAHLLOKOSA-N	475.542	2.302	0	40	JEAB	
COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)s1	225812496	YRNLGZQOHBYSGI-UHFFFAOYSA-N	486.597	2.239	0	40	JEAB	
O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCCN1CCOCC1	408625825	YHFXSZOQVYUJPT-UHFFFAOYSA-N	488.448	2.221	0	40	JEAB	
O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2755140	YZXDZTUJTPMGIX-UHFFFAOYSA-N	458.462	2.439	0	40	JEAB	
COCCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O	3840958	CZKHWPWLRARADN-RTIIJKHOSA-N	466.648	2.095	0	40	JEAB	biogenic,in-vitro
NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1	8815729	LRJBQHOSJOMJIN-MOSHPQCFSA-N	496.545	2.062	0	40	JEAB	
CC(C)n1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O	9390432	WRCWMQJUKDLXFE-UHFFFAOYSA-N	456.524	2.251	0	40	JEAB	
Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1S(=O)(=O)N1CCCC1	9699643	DNWSZERYCNLZGT-UHFFFAOYSA-N	451.570	2.428	0	40	JEAB	
Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(F)cc3)CC2)c1	9714334	QVUZLCUZLLRLBN-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
CCOc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1S(=O)(=O)N1CCCC1	9954804	MCBRJZYAVYFCMI-UHFFFAOYSA-N	472.571	2.496	0	40	JEAB	
COc1ccc(OC)c(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1	11858147	WRSGHGRHZRRIIJ-UHFFFAOYSA-N	454.526	2.188	0	40	JEAB	
COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(-c3cc(Br)ccc3O)nc21	12140179	QWNSAWYOHIDIBL-UHFFFAOYSA-N	456.256	2.351	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(I)c1	12989993	UBCIHLHTDYYSDU-UHFFFAOYSA-N	455.277	2.359	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)cc1OC	13085452	VHQXNUAIXBEJAX-QFIPXVFZSA-N	467.566	2.480	0	40	JEAB	
COc1ccccc1-c1noc(COC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)n1	14229135	SRVTZODXVPSYCP-UHFFFAOYSA-N	456.480	2.307	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2)C(C)C)cc1	15958016	OUCFEILZAHGNGM-LEWJYISDSA-N	495.642	2.152	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC	22521986	OXYBQFPJTKIODF-IBGZPJMESA-N	454.932	2.243	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CCCN(c2ncccn2)C1	24761562	IZKZDJRYXQNHLN-GOSISDBHSA-N	489.598	2.140	0	40	JEAB	
Cc1nc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)sc1CC(N)=O	24901934	ANNHKVPXYIUSDS-GFCCVEGCSA-N	492.608	2.189	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NC[C@H]2COc3ccccc3O2)c1	25055695	UMPXAPWDBMKLQY-SFHVURJKSA-N	489.594	2.124	0	40	JEAB	
C[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	31004855	CORGUNRXJAAIRS-CYBMUJFWSA-N	475.514	2.418	0	40	JEAB	
COc1ccc(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1	31418766	LQUDITIGSKWVEM-UHFFFAOYSA-N	495.985	2.009	0	40	JEAB	
Cc1nc(COc2ccccc2C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)no1	32879046	DTOJTYHOPFWUTQ-UHFFFAOYSA-N	476.486	2.369	0	40	JEAB	
O=C(CSc1nnc(Nc2cccc(F)c2)s1)N1CCN(CC(=O)N2CCCC2)CC1	35362602	XKGOROIBKXCRMM-UHFFFAOYSA-N	464.592	2.280	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(SCc3cc(=O)n4ccsc4n3)nc(C(C)C)nc21	36807611	KPEPHQOQCCFQOV-UHFFFAOYSA-N	458.569	2.385	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1	40050385	RDYPWWROKQKUHS-UHFFFAOYSA-N	490.625	2.320	0	40	JEAB	
Cc1cc(C(=O)N2CCN(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)CC2)on1	40149150	XHNGXJGXTFPVMB-UHFFFAOYSA-N	487.560	2.474	0	40	JEAB	
COCCNC(=O)c1nc(-c2cccc(OC)c2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1	41104878	MFWTYYBLSIIHQT-INIZCTEOSA-N	458.540	2.151	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1	56897466	HMLFJSWZXMOOBG-UHFFFAOYSA-N	453.630	2.271	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)ncc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1F	71772450	ODKJYLLYQOOPOB-UHFFFAOYSA-N	474.514	2.358	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN([C@@H](C)C(=O)NC(=O)NC4CCCCC4)CC3)n2)cc1	96941325	JGJCSFZYYDINRY-KRWDZBQOSA-N	470.574	2.410	0	40	JEAB	
CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1NC(C)=O	222547909	BBODWCUXZDLIFH-UHFFFAOYSA-N	485.609	2.189	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223386644	NUEVBEHHXXXULF-HXUWFJFHSA-N	461.584	2.323	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225051201	GQRYAFMQSFFBCL-LJQANCHMSA-N	475.611	2.447	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccc(Cl)cc1	225112310	LALPLBLLVFBHRB-UHFFFAOYSA-N	482.986	2.497	0	40	JEAB	
COc1ccc(OC)c(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c1	254480493	TXNPZKYGDYIRKJ-UHFFFAOYSA-N	455.492	2.409	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CN2C[C@@H](c3ccccc3)[C@H]3[C@H]2CN(C(C)=O)CC[C@H]3O)cc1	257313794	UUEDNCZOKLDQEV-WSKLTFMVSA-N	464.566	2.281	0	40	JEAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1	408700876	NKUDTDGFGCQGLJ-UHFFFAOYSA-N	467.632	2.058	0	40	JEAB	
COc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)c(OC)c1	409123970	JKFRWULRQMKEOS-UHFFFAOYSA-N	467.975	2.472	0	40	JEAB	
CCOc1cc(/C=C2\SC(=O)N(CCOC)C2=O)ccc1OCC(=O)N1CCOCC1	409210379	KSCKNGFTPKKJIR-AQTBWJFISA-N	450.513	2.006	0	40	JEAB	
COCC12CCCCN(C(=O)CN3CCN(C)CC3)CCOc3ccccc3C(=O)N(CC1)CC2	643575617	SOCYCYNUQLBYGF-UHFFFAOYSA-N	486.657	2.194	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccccc1OC)Cc1cc2cc(OC)ccc2[nH]c1=O	927893	VOQATWSOSFAKCS-UHFFFAOYSA-N	492.536	2.297	0	40	JEAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@@H](C)C(=O)O	2089463	VRHDZGDUAKOJQD-PFSWGADMSA-N	457.414	2.218	0	40	JEAB	
O=C(OC[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@H](O)CO)c1ccccc1	5338953	BASWMJVGOMDQNV-YCAMKHIRSA-N	494.496	2.009	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)N3CCCC3)nc(-c3ccc(Br)cc3)nc2n(C)c1=O	8901797	MSIGGMBUDJIHBQ-UHFFFAOYSA-N	490.383	2.171	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(-c3cccs3)nc2n(C)c1=O	9411534	VBXMYTVOSLBANN-UHFFFAOYSA-N	483.531	2.215	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O	9614231	KRRSZACXQLFRJT-DEOSSOPVSA-N	464.478	2.062	0	40	JEAB	
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1	9660593	QBVPGOHRWRNEQC-UHFFFAOYSA-N	474.473	2.025	0	40	JEAB	
Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1	9851412	HXEWPLCOOVYMJE-UHFFFAOYSA-N	465.597	2.493	0	40	JEAB	
O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NCCN1C(=O)CSC1=O	12550205	HKGZUFUHIZNXES-UHFFFAOYSA-N	457.537	2.490	0	40	JEAB	
COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@@H]2CCCN2S(C)(=O)=O)cs1	12818655	DJDOVPNTLKCWKS-INIZCTEOSA-N	453.542	2.304	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC	12893870	YZYGCHOQBUCODP-AOXNNKNRSA-N	478.501	2.078	0	40	JEAB	
O=C(NC1CC1)c1cccc(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1	12933476	FGHSBIPJHGQYFH-INIZCTEOSA-N	452.536	2.378	0	40	JEAB	
Cc1ccc(C)c(NC(=O)CN(C)[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1	13041936	HYOAJCJAMFKAMN-LJQANCHMSA-N	488.610	2.222	0	40	JEAB	
CC(C)[C@@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13503080	JGANWZJCCOXPBD-PXNSSMCTSA-N	471.595	2.051	0	40	JEAB	
CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	13506587	YEZSSQODUBKLIK-JOCHJYFZSA-N	473.501	2.340	0	40	JEAB	
Cc1nccn1-c1ccccc1CNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	20047606	UZCVIXQWMGBZCR-INIZCTEOSA-N	470.551	2.423	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	20080109	LMFIHFHFMRULCF-HSZRJFAPSA-N	477.544	2.438	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1nc(=O)c2ccccc2[nH]1	21133989	YWDOYYYBZHNJTE-INIZCTEOSA-N	469.567	2.167	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)CC1	22802068	PFAPVZPFULDSSZ-UHFFFAOYSA-N	499.578	2.403	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccc2c(c1)CCO2	23111317	ZJKBWKHYGICNQV-UHFFFAOYSA-N	493.969	2.007	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc(CS(C)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1	23867052	ZZLDHJRLDJQLRN-HXUWFJFHSA-N	472.519	2.259	0	40	JEAB	
O=C1CCc2cc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)ccc2N1	32905724	SIOXAZJNMUDJDU-UHFFFAOYSA-N	463.943	2.137	0	40	JEAB	
O=c1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2sc(-c3ccccc3)nn12	41077599	DISOVQRMIPEKBD-UHFFFAOYSA-N	485.566	2.464	0	40	JEAB	
CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(c3ccccn3)CC2)=C1C(=O)OC	57415772	UFEWXYYQMRKDHG-QFIPXVFZSA-N	451.527	2.084	0	40	JEAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)ccc1Cl	58158746	OGZRPDGSIUOXED-UHFFFAOYSA-N	454.955	2.490	0	40	JEAB	
Cn1cc(S(=O)(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccccc2F)cc1C(N)=O	58342752	LFAIXIAPGPGCDI-LJQANCHMSA-N	456.499	2.412	0	40	JEAB	
O=C1N[C@@H]2[C@H](CCCCC(=O)N3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)SC[C@@H]2N1	84588024	CXTLQQDAHMVUJN-JTAQYXEDSA-N	469.611	2.107	0	40	JEAB	
COc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OCC(=O)N1CCOCC1	97987557	GTNHMMJPLZYBHM-LICLKQGHSA-N	466.446	2.006	0	40	JEAB	
CCOc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccccc4C(=O)OC)C(=O)[C@@H]3[C@H]12	101409235	AVZOQSCUPCBJHB-GPMSIDNRSA-N	480.498	2.350	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	225195303	GNNSXFOKDBUNLB-HNNXBMFYSA-N	482.400	2.378	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1	225591867	REKHOJKEIHUSEL-UHFFFAOYSA-N	484.503	2.227	0	40	JEAB	
C[C@@]1(O)CCN(C(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)C[C@H]1n1cnc2c(N)ncnc21	257212737	CESHOWCKDYXHSZ-BFUOFWGJSA-N	460.420	2.142	0	40	JEAB	
O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@@H](Cc2nccn3cccc23)C1	257286147	PKMJYAQFPBYCDL-NRFANRHFSA-N	464.566	2.377	0	40	JEAB	
COc1ccc(CCNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC	408704656	QYXNNSJIAZJTMF-UHFFFAOYSA-N	464.540	2.338	0	40	JEAB	
OC1(CNC[C@]2(O)CCN(c3ccnc4cccnc34)C2)CCN(c2ccccc2F)CC1	585282273	COULBVPDJQGMLU-RUZDIDTESA-N	451.546	2.331	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c1C	3420592	LVTMRHJMGNAKFT-UONOGXRCSA-N	475.523	2.050	0	40	JEAB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)cc2)C1=O	3460923	WKWIYRAUHZSPFY-HXUWFJFHSA-N	477.290	2.110	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F	6904967	HIZNINABCPJAHL-GOSISDBHSA-N	489.504	2.253	0	40	JEAB	
Cc1ccc(NC(=O)CNC(=O)c2cccc(Br)c2)cc1S(=O)(=O)N(C)C	8748962	AAYHWEYXYAYPCL-UHFFFAOYSA-N	454.346	2.376	0	40	JEAB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCOC)CCCC3)n1	8868083	BFGYEECMFCVXDA-UHFFFAOYSA-N	487.003	2.492	0	40	JEAB	
COc1ccccc1-c1nc(SCC(=O)N2CCC(C)CC2)c2c(=O)n(C)c(=O)n(C)c2n1	8900004	HWDPTMOFMNCAAY-UHFFFAOYSA-N	469.567	2.053	0	40	JEAB	
COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	9223987	FZWMZQWSWJTSHB-UHFFFAOYSA-N	471.535	2.249	0	40	JEAB	
CCOc1cc(/C=C/C(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc(Cl)c1OC	9284059	KTLMAWPWZVBMKL-LQYUOIDQSA-N	459.948	2.339	0	40	JEAB	
NC(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1	9665820	YVPPAGJVOALDGK-UHFFFAOYSA-N	479.942	2.409	0	40	JEAB	
CC(=O)N[C@H]1[C@@H](Oc2ccc(Cl)cc2Cl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9974870	XPAAADFOPLSXHD-UTBUEMAESA-N	492.308	2.028	0	40	JEAB	
COc1ccc(-c2nc(SCC(=O)N3CCc4ccccc43)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758124	VGTHNPXSHWLCJK-UHFFFAOYSA-N	489.557	2.384	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1cccc(I)c1	12228567	WZYCQGCUBAQNCP-UHFFFAOYSA-N	468.295	2.091	0	40	JEAB	
Cc1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)o1	12469864	LHYAJVQVVUUECB-OALUTQOASA-N	498.623	2.415	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc(C)c1CC	12638950	MPXODHDIUQUPJH-GASCZTMLSA-N	464.540	2.453	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OC(F)(F)O2	12746747	WOMCVUPQWWVISB-NSHDSACASA-N	456.423	2.475	0	40	JEAB	
O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	12884405	PNCPJPIDFFSVIQ-HMSHQKHKSA-N	467.909	2.168	0	40	JEAB	biogenic
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)c(OC)c1	13085329	UWMPSCSOHUVCDU-HSZRJFAPSA-N	467.566	2.480	0	40	JEAB	
COc1cc2cc(C(=O)NCC(=O)Nc3ccc4c(c3)OCCO4)n(C)c2c(OC)c1OC	13734446	OFFPGYSCVCKXEY-UHFFFAOYSA-N	455.467	2.344	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	14595196	BZBIRDZDOCOLRI-UHFFFAOYSA-N	498.941	2.417	0	40	JEAB	
Cc1nn(Cc2noc(C(=O)NCc3ccc(CN4CCOCC4)cc3)n2)c(C)c1Br	15081839	ZACQSGWXRCCCAC-UHFFFAOYSA-N	489.374	2.456	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	19867601	MWPJQBSMTMYXED-UHFFFAOYSA-N	459.568	2.243	0	40	JEAB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2ccc(N(C)C)cc2)c(OC)c1	22754879	UKZXEUGCHKGPDF-QHCPKHFHSA-N	495.536	2.091	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)N(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1F	22912466	BMKMZBOIUXWDEI-LJQANCHMSA-N	495.642	2.229	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl	23148882	LLXRICHXZDPVKF-ZDUSSCGKSA-N	499.998	2.128	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N[C@H](CN2CCOCC2)c2ccccc2)cc1	23249006	PYGVZOPSDPQXLA-WMZHIEFXSA-N	474.627	2.363	0	40	JEAB	
O=c1oc2cc(Cl)ccc2n1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	23846452	XANJNQGUMJLTNO-UHFFFAOYSA-N	479.942	2.373	0	40	JEAB	
O=C1c2ccccc2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	25420665	PPDQZVHYZVMPCM-UHFFFAOYSA-N	467.469	2.308	0	40	JEAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCN(c3ccccc3OC)CC2)cc1C	28210121	BSLQLKVRAUIFJQ-HXUWFJFHSA-N	487.578	2.041	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCC[C@H](c2nnc3n2CCCCC3)C1	29823656	SYYNNCJIYPYEQO-KRWDZBQOSA-N	474.583	2.346	0	40	JEAB	
CC(C)n1ncc2cc(C(=O)O[C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cnc21	32866040	JSCVUYLPVJLDJR-KRWDZBQOSA-N	485.566	2.091	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC1CCN(CC(=O)NC2CC2)CC1	32934740	JRLUCRHXFKWQBC-UHFFFAOYSA-N	490.670	2.043	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	36625518	ZEOJYLRGKRCBHT-JOCHJYFZSA-N	491.997	2.341	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222955011	WIMRBJOPOKKOFW-HNNXBMFYSA-N	453.511	2.284	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224689011	DKUDEYIGUBOMSY-SFHVURJKSA-N	489.594	2.433	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1	225423818	KPQOFSMHIBDHLX-UHFFFAOYSA-N	476.492	2.164	0	40	JEAB	
CC(=O)N[C@@]12CN(CC(=O)NCc3nc4ccccc4n3C)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2	257329038	XICVPWDJCAYBMJ-ZFWHIUCFSA-N	474.609	2.073	0	40	JEAB	
CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1[S@@]2=O	504381080	LYAXSKWQPPYTPV-PMERELPUSA-N	461.609	2.296	0	40	JEAB	
CN1C(=O)c2ccccc2OCCCCC[C@H]2[C@@H]1CCCN2C(=O)Cn1ccc(O)nc1=O	1848354600	UIAIWCUBUZNQQE-OALUTQOASA-N	454.527	2.034	0	40	JEAB	
CCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(S(=O)(=O)CC)ccc2O1	1395427	OWGSIUNSEKGGPX-IBGZPJMESA-N	453.538	2.308	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(F)cc1	2049528	GYDVITGTHKSDSO-LPRAYXGFSA-N	496.516	2.401	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)n1	2709343	KPKDLTKQGMRHBO-UHFFFAOYSA-N	465.491	2.492	0	40	JEAB	
O=C(Cc1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3437549	NOMVHFAFYMSCRE-UHFFFAOYSA-N	454.907	2.326	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4cccc(F)c4)[C@@H]3SC2)s1	9431576	CEIIZOYRZHHUIO-WBMJQRKESA-N	466.541	2.130	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccc(F)cc2)CC1	9625982	RBPVESXGNYBGPZ-UHFFFAOYSA-N	455.939	2.457	0	40	JEAB	
Cc1cc(NC(=O)CSCC(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)no1	9633476	OSAJCWCAXNXROR-UHFFFAOYSA-N	495.579	2.255	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O	9634206	YDIQHTYRJPXSKR-BQYQJAHWSA-N	453.417	2.243	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1Cc1ccco1	9885601	JIWBHJBSUZLLGE-XMMPIXPASA-N	473.493	2.372	0	40	JEAB	
O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCCC2)NCc1ccc2c(c1)OCO2	10255485	YRNUXFILPJQRPI-INIZCTEOSA-N	457.552	2.438	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3)c(=O)[nH]2)cc1	12033045	UGNYGHJFKXBWTE-UHFFFAOYSA-N	452.496	2.294	0	40	JEAB	
NC1=Nc2nc3cc4c(cc3n2[C@H](c2ccc(OCCO)cc2Br)N1)OCCCO4	12507683	TZZDPGQLDGXSLT-GOSISDBHSA-N	474.315	2.428	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1nn(-c2ccccc2F)c(C)cc1=O	12778321	MMZGXPQNNWCCLD-UHFFFAOYSA-N	460.487	2.191	0	40	JEAB	
CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	12795294	MJPWZKXHIYLICP-UHFFFAOYSA-N	486.516	2.202	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3cccc(SC)c3)C2)CC1	12962341	DVVZQXBYWMXRAM-DOTOQJQBSA-N	462.568	2.495	0	40	JEAB	
CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C1=O)O[C@@H](C)C2	13164751	CRDUDBPZRQNWFN-SXBQZSJRSA-N	481.505	2.221	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccc2c(c1)OCO2	13627972	CMYWRPJIVSDNQY-AWEZNQCLSA-N	477.514	2.099	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1	16977783	VHQLWAWOZLEZNK-QHCPKHFHSA-N	486.569	2.419	0	40	JEAB	
O=C1[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	19593610	LVLGVQQQVNFGMK-MHFBBLOWSA-N	461.562	2.466	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccccc1OC	19817977	DABNITGNWUUYKB-NHCUHLMSSA-N	454.502	2.363	0	40	JEAB	
C[C@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22339712	PZOGOFYZXIGXQJ-ZDUSSCGKSA-N	489.413	2.496	0	40	JEAB	
CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCC(=O)NCc1ccc3c(c1)OCO3)C2=O	23675377	SYCOXICLQHPOGU-UHFFFAOYSA-N	473.526	2.102	0	40	JEAB	
Cc1ccccc1OCCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	24765545	FFMGZUHSXVJSRF-UHFFFAOYSA-N	480.970	2.494	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)NC[C@H]3COc4ccccc4O3)CC2)c(OC)c1OC	30993177	IPIUKDYJARDFAS-SFHVURJKSA-N	457.527	2.380	0	40	JEAB	
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc1O2	32069509	LHKRDVVRFPVGFO-UHFFFAOYSA-N	451.479	2.149	0	40	JEAB	
CCOc1cc(CN[C@@H](CC)CO)c(Br)c(Br)c1OCC(N)=O	36612892	WEGZYMWODDDALL-JTQLQIEISA-N	454.159	2.335	0	40	JEAB	
Cc1nn(C)c(C)c1NC(=O)[C@@H](C)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	57323108	PSLLYIFMTAFUTF-QGZVFWFLSA-N	469.977	2.385	0	40	JEAB	
CCOC(=O)[C@H](C)Oc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1OC	107921057	ILSTWRZQUMORDH-XDUBLRSXSA-N	472.450	2.498	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)c(C)c1	222790761	VSGPOXNRYGRCEE-FQEVSTJZSA-N	462.524	2.029	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222969740	FYJYMODDOCNSDL-MRXNPFEDSA-N	493.557	2.264	0	40	JEAB	
CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)s1	223362071	IKLHQQBBCZPEIT-UHFFFAOYSA-N	473.602	2.108	0	40	JEAB	
Cc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1NS(C)(=O)=O	224383395	SVVQQKXXFHTEIM-UHFFFAOYSA-N	495.623	2.350	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1N1C(=O)CCC1=O	225741987	RCNXWWQWOONPEF-UHFFFAOYSA-N	494.529	2.474	0	40	JEAB	
CCCc1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	253531724	BRLYMULUBJNKER-HPAIXVDQSA-N	466.483	2.101	0	40	JEAB	
NC(=O)C[C@H](c1ccccc1)c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O	257199086	RTSMHHAKSBKRLB-ILZDJORESA-N	461.518	2.134	0	40	JEAB	
O=C1CN(C(=O)CN2CCOC[C@]3(C2)CN(c2ccc(Cl)cc2)C(=O)O3)c2ccccc2N1	257218424	DDCICMRNIJFJFM-QHCPKHFHSA-N	470.913	2.353	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)c(C)c2)cc1	408597801	YIUNLWFZJVFGBE-UHFFFAOYSA-N	461.584	2.322	0	40	JEAB	
Cc1ccc(OC[C@]2(O)COCCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)cc1	585274070	VNFRJZNJUIKZRM-AREMUKBSSA-N	456.583	2.348	0	40	JEAB	
O=C(CNC(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1)N1CCN(c2ccccc2)CC1	588293088	KFZRQZSMBSXQQK-UHFFFAOYSA-N	475.553	2.369	0	40	JEAB	
CS(=O)(=O)N(c1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F)S(C)(=O)=O	1390609	FTQVOKAPTLCIEA-UHFFFAOYSA-N	452.358	2.031	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1OC	3403827	RSNFDXNGMSJMMA-UHFFFAOYSA-N	455.467	2.306	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)C1=O	8708759	LBAFFUOIOGWKRR-IQMFZBJNSA-N	455.536	2.437	0	40	JEAB	
CCN(CCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	9220568	VXFPUYULGDMVQP-UHFFFAOYSA-N	461.584	2.363	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12	9347918	PPSPCRFSBHAVLC-PBWVOLNLSA-N	457.845	2.269	0	40	JEAB	
COc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)c(OC)c1	9713337	GPLVFUPUVQHYHG-UHFFFAOYSA-N	473.489	2.412	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl	9714407	JRADBOKIKLDLOT-QGZVFWFLSA-N	465.355	2.082	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cnn(-c3ccccc3)n2)cc1	12777409	NETYBDPADOEMAQ-OAHLLOKOSA-N	457.512	2.138	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(c3ccc(C)c(F)c3)C2)c(=O)[nH]c1=O	12945048	WQDBZDILGRJMHI-INIZCTEOSA-N	473.549	2.409	0	40	JEAB	
COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O	13119713	QBPPSYVLJMPIOB-JOCHJYFZSA-N	468.901	2.421	0	40	JEAB	
COCCNC(=O)[C@H](c1cccnc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	13509346	CPVFUDUXFFEDLC-QFIPXVFZSA-N	464.551	2.421	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1	13638288	XNHQLJCOKWORAA-INIZCTEOSA-N	499.998	2.438	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1	13683279	PHBDVUYLXFVVIP-KRWDZBQOSA-N	475.567	2.111	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCCc2ccccc21	13693346	BGJVPXSCVOBXRQ-AWEZNQCLSA-N	450.538	2.149	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@H]3COc4ccccc4O3)c2c1	14234782	WCABPXJUQUXIEU-HNNXBMFYSA-N	471.535	2.128	0	40	JEAB	
COc1ccc(CCN(C)C(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1OC	15846295	FCPHQZCBKSFYLL-UHFFFAOYSA-N	457.346	2.428	0	40	JEAB	
CC(C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O	15956343	ZLBYSHDOWOXWLV-HSZRJFAPSA-N	452.463	2.180	0	40	JEAB	biogenic
COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCCN2CCOCC2)ccc1C	16219178	OAOMPCGEKUMWBA-UHFFFAOYSA-N	464.613	2.423	0	40	JEAB	
Cc1cc(=O)c(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)nn1-c1ccccc1Cl	17265530	RWFDINBTYZHLST-UHFFFAOYSA-N	476.880	2.446	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1	19220891	ZQIWZLAYQFWBJM-XMMPIXPASA-N	473.581	2.377	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)NCCSc2ccc(C)cc2)c(=O)c2c1nc(CO)n2CCC	19296457	UVEVEKDKLPRIMV-UHFFFAOYSA-N	487.626	2.279	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2cccc(Cl)c2)cc1	20018635	PIBRQHQJJGMHEQ-UHFFFAOYSA-N	451.976	2.292	0	40	JEAB	
CCN(C(=O)COC(=O)CCOc1cc(C)ccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21981541	XYOGUWZIPWKRSH-UHFFFAOYSA-N	494.548	2.149	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1C	22247280	YAIBWBLMAMKNQH-OAQYLSRUSA-N	456.568	2.296	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc(Cl)s2)CC1	23935700	MCEWGEYYUZBDOW-UHFFFAOYSA-N	452.989	2.175	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccc(CN2CCCC2)c1	32463724	FZRTVHANQHEQCM-UHFFFAOYSA-N	473.595	2.242	0	40	JEAB	
C[C@@H]1Cc2cc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)ccc2N1S(C)(=O)=O	32835944	QVFKREKPOHUNCZ-LLVKDONJSA-N	453.446	2.389	0	40	JEAB	
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[nH]c(=O)c32)cc(OC)c1OC	40389099	STMZFLWETZXUJP-OCCSQVGLSA-N	471.514	2.239	0	40	JEAB	
CCN(c1ccc(C(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)cc1)S(C)(=O)=O	44900314	POZFERQKIUBJEK-UHFFFAOYSA-N	469.585	2.420	0	40	JEAB	
COc1ccccc1CCN1C(=O)N[C@@H](CCC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C1=O	96221649	YZUWTDHXIVMNAW-PCCBWWKXSA-N	456.587	2.319	0	40	JEAB	biogenic
COc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c1	101174271	BFPNTZKJSUYWLC-IAGOWNOFSA-N	458.272	2.390	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222524441	USZRIFPJGKGVQE-MRXNPFEDSA-N	451.976	2.432	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	222936407	JATKXTSSQPXIAJ-NRFANRHFSA-N	461.584	2.405	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1OC	224641099	QQJQESJCWOFEEZ-UHFFFAOYSA-N	461.540	2.199	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225032250	NSRIEOBOPRJJQF-DZFGPLHGSA-N	455.555	2.280	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225208865	JHHWFYAEESMXBU-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	230088383	ZDRWCYASGSBAQI-MOPGFXCFSA-N	450.944	2.372	0	40	JEAB	
COc1cccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2C(N)=O)c1OCc1ccccn1	257283309	OXTCXTWTRXJABA-QFIPXVFZSA-N	460.534	2.481	0	40	JEAB	
CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)C(C)(C)Oc3ccc(Cl)c(C)c3)[C@H]2O)CC1	257299559	RQNYJDNSNQNFKJ-NJDAHSKKSA-N	451.995	2.368	0	40	JEAB	
COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O[C@H](C)C(=O)O	409248664	LUMQJIOWQOANTN-RQNDZEIBSA-N	453.451	2.387	0	40	JEAB	
Cc1cc(C)n(CCCn2c(CN3CCCC3=O)nnc2N(C)Cc2cccc(C(N)=O)c2)n1	1511727991	MUNWMBGILZLHGH-UHFFFAOYSA-N	464.574	2.039	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)N3CCC[C@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1	930490	WJAZBAWYLGEVCH-INIZCTEOSA-N	455.584	2.141	0	40	JEAB	
COc1ccc2cc(CN(C)C(=O)Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)ccc2c1	8718659	RLVNBUPNTJNZNV-UHFFFAOYSA-N	469.563	2.453	0	40	JEAB	
CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)CC(=O)Nc1ccccc1OC	9491600	OBJKPUQGNSQMRK-UHFFFAOYSA-N	474.583	2.379	0	40	JEAB	
O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9500657	FDTSJIJAVNYFCG-UHFFFAOYSA-N	499.545	2.178	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C1=O	9870164	VFQQOMCKMFFZPD-XMMPIXPASA-N	496.545	2.346	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@H]1c1ccc(Cl)cc1	10385724	ZSJMNWXSXRXXEI-ROUUACIJSA-N	458.902	2.097	0	40	JEAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	11614314	BSPBCXSXXRBVNN-QFVBLGFASA-N	494.569	2.442	0	40	JEAB	
CS(=O)(=O)N1CCC(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3Cl)C2=O)CC1	12800050	OBDIVMOPAQOBEA-VBKFSLOCSA-N	471.988	2.164	0	40	JEAB	
Cc1cccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	12905735	XMNPSAJQOPPCNB-MRXNPFEDSA-N	488.595	2.111	0	40	JEAB	
CC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(OC)cc1	13502871	VVZMJOBDXBKZNC-RBBKRZOGSA-N	489.594	2.081	0	40	JEAB	
CCOc1ccc([C@H](C(=O)NCCOC)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13509230	BHGPRRJGOLOSGK-PXDATVDWSA-N	495.580	2.342	0	40	JEAB	
CCCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	16552255	ONXBWGVBXSVEPT-UHFFFAOYSA-N	462.572	2.471	0	40	JEAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1	20638797	ZVYAMPVRCFTPQF-JOCHJYFZSA-N	484.000	2.126	0	40	JEAB	
O=C(COC(=O)c1cccc(C(=O)OCC(=O)NCc2cccs2)n1)NCc1cccs1	22623479	LXOKQOKJQRVDRZ-UHFFFAOYSA-N	473.532	2.151	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccs3)cc2)CC1	35681215	HHBNSWRPKLPNRM-RMKNXTFCSA-N	450.611	2.211	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc1OC	67300141	YONIDBSXTPSULW-UHFFFAOYSA-N	451.523	2.130	0	40	JEAB	
COC(=O)CC1CCN(C(=O)[C@@H](C)NC(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1	80337532	CQICXURPMBTJFA-MRXNPFEDSA-N	450.967	2.362	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	217618034	JDSYLTKCSAURSX-IAKHHDKESA-N	486.571	2.480	0	40	JEAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225119276	WHKSDNSSOUCDFW-HXUWFJFHSA-N	471.579	2.473	0	40	JEAB	
CNc1nc([C@H]2CCCCN2C(=O)CCNc2nc(C)cc(C)n2)nc2c1CCN(C(C)=O)C2	257322032	WEIAFTABTJALBW-HXUWFJFHSA-N	466.590	2.386	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)o1	408988258	RVCMXCIISMYHDP-BUDOKORBSA-N	484.530	2.423	0	40	JEAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCC(=O)O	409138218	YXHNUFRBYDNJJR-OQLLNIDSSA-N	484.914	2.097	0	40	JEAB	
COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O[C@@H](C)C(=O)O	409248661	LUMQJIOWQOANTN-FMNVXAMXSA-N	453.451	2.387	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCO)S(=O)(=O)c1ccc(Br)cc1)OCCO3	919643	WFSNRDLRWKNFQL-UHFFFAOYSA-N	495.351	2.245	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4cccc(OC)c4OC)sc3nc2=O)cc1	2704303	ISGXMVJEHLLJBF-ZHZULCJRSA-N	465.531	2.456	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1N	9119672	OJAWHSMYCNFLAY-UHFFFAOYSA-N	450.590	2.083	0	40	JEAB	
O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	9127983	LETZAJVHYPOBPA-GFCCVEGCSA-N	457.537	2.395	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccn1	9302663	RNMUCGODUXFNBZ-FGSXEWAUSA-N	490.601	2.469	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1	9572811	FDGZZAUEQPVFOD-KRWDZBQOSA-N	452.511	2.104	0	40	JEAB	
CN(CC(=O)NC(C)(C)C)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	10293570	FVUICMQQSFCEEL-UHFFFAOYSA-N	463.522	2.479	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)c1ccc(F)c(F)c1	11396034	BAICYMCCXJISQX-CQSZACIVSA-N	482.505	2.480	0	40	JEAB	
COc1ccc(C(=O)NN2CCOCC2)cc1S(=O)(=O)Nc1ccc(Br)cc1	12508138	OIBOPARXTIPIDH-UHFFFAOYSA-N	470.345	2.236	0	40	JEAB	
COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C	14138691	BRYGNDBTCBYXFN-IFXJQAMLSA-N	459.524	2.329	0	40	JEAB	
COC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1	14252348	SJYPBTKOCINELC-OAQYLSRUSA-N	476.595	2.145	0	40	JEAB	
Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)N1CCc2ccccc21	15019773	GZWNJBIYPLISCU-UHFFFAOYSA-N	457.581	2.463	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc1	15884135	UEOCMPPUTKBSOX-UHFFFAOYSA-N	453.503	2.169	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccccc5OC)C(=O)[C@H]24)O3)cc1OC	15894278	KQPMGRQWGVRVLH-NANGSVCXSA-N	464.518	2.358	0	40	JEAB	biogenic
C=Cc1ccc(OS(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)Oc2ccc(C=C)cc2)cc1	16138526	WJHDRYUOAAJINO-BGYRXZFFSA-N	484.573	2.256	0	40	JEAB	
COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(C)cc2)cc1	17042203	XJDZBUVWIJKEKI-UHFFFAOYSA-N	478.534	2.283	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(Cl)c1	17908723	VEPQCKLZNVJTSP-DYVFJYSZSA-N	456.973	2.296	0	40	JEAB	
C[C@@H]1Cc2cc(C(=O)N(Cc3nc4ccccc4c(=O)[nH]3)C[C@@H]3CCCO3)ccc2N1S(C)(=O)=O	20012302	OTJSXQAZENERAT-APWZRJJASA-N	496.589	2.455	0	40	JEAB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)c1	20032551	WKZZJWPVOOMWKT-UHFFFAOYSA-N	489.575	2.138	0	40	JEAB	
CC(C)C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O	21963835	BCLUOJUKQLNQCT-UWVGGRQHSA-N	466.375	2.123	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1F	22921910	WKPOCJDAUCIACU-JOCHJYFZSA-N	489.613	2.168	0	40	JEAB	
COc1cc(NC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)ccc1NS(C)(=O)=O	29966725	FGBGXKUDWNYJLL-ZSEKCTLFSA-N	466.560	2.142	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3)CC2)c(C)c1	32910251	YGQABSILBLVLSR-UHFFFAOYSA-N	460.552	2.149	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2Cl)CC(=O)N3)C1	35580992	DINUTGSIXIQMQI-OLZOCXBDSA-N	473.917	2.267	0	40	JEAB	
Cc1ccc(-n2nc3c(c2C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)CS(=O)(=O)C3)cc1C	35682689	MOJRBMFHPZHOKZ-UHFFFAOYSA-N	488.591	2.420	0	40	JEAB	
CC(=O)N1CCc2cc(NC(=O)CN(Cc3nc4ccccc4c(=O)[nH]3)C[C@H]3CCCO3)ccc21	36390449	BVKMQEPEBLXAGM-HXUWFJFHSA-N	475.549	2.452	0	40	JEAB	
COC(=O)C1=C(CN2CCC(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	57414458	RPDVXMGCQYQBJN-HSZRJFAPSA-N	472.586	2.435	0	40	JEAB	
COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)N(C)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O	58218110	ZUARKIWXTWKPLX-INIZCTEOSA-N	471.341	2.425	0	40	JEAB	
CN(CC(=O)N1CCCC[C@@H]1CNC(=O)Nc1ccccc1)C1=NS(=O)(=O)c2ccccc21	58322902	MCFKNYGZMMXPLI-GOSISDBHSA-N	469.567	2.270	0	40	JEAB	
CCS(=O)(=O)N1CCc2c(cccc2NCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)C1	62620864	BPGPFELOGVRNRW-UHFFFAOYSA-N	494.639	2.004	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1	67286694	IUFBYQVZUNQGOH-NRFANRHFSA-N	475.542	2.104	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)cc1	96485262	VGFIIHSXXPTETR-GZTJUZNOSA-N	497.562	2.011	0	40	JEAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc3c(cc2nc1O)OCCO3)C[C@H]1CCCO1	253500396	JOCSDIWSRUYDCE-QUCCMNQESA-N	484.557	2.477	0	40	JEAB	
CC(C)(C)OC(=O)NCCCC[C@H](NC1(CNC(=O)OCc2ccccc2)COC1)C(=O)O	306145970	XPKYPKXHPQCTFO-SFHVURJKSA-N	465.547	2.420	0	40	JEAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)c1	408618950	GZAOWDFDRSXPPF-UHFFFAOYSA-N	475.976	2.083	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1	408621557	LNISTHLHKVXPTN-UHFFFAOYSA-N	452.573	2.288	0	40	JEAB	
C[C@@]1(CCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1	618005692	MHRXJYCBHPYIQC-MHBHIBPUSA-N	482.614	2.227	0	40	JEAB	biogenic,in-vitro
O=c1[nH]c2cc3c(cc2cc1CN(CCN1CCOCC1)C(=S)NCc1ccco1)OCCO3	891227	XNQSZFGYWJPQLR-UHFFFAOYSA-N	484.578	2.101	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cccc(OC)c3)n2N)c1	3240845	QPXZENZMJALYMK-UHFFFAOYSA-N	490.611	2.429	0	40	JEAB	
O=S(=O)(c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1)N1CCOCC1	4388717	WCGDVPSQFXIICA-UHFFFAOYSA-N	464.609	2.351	0	40	JEAB	
Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc2n1	8725663	AOAFGHNKOGZGMQ-AWEZNQCLSA-N	484.567	2.451	0	40	JEAB	
CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)ccc1OCC(N)=O	8992453	KWKGESBKPNVZCJ-INIZCTEOSA-N	450.499	2.324	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1	8995116	LPLCIUYDFPIIPG-QHCPKHFHSA-N	456.543	2.088	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CS[C@@H]1CCS(=O)(=O)C1	9057919	HKURNYSDDFWZLX-OAHLLOKOSA-N	476.642	2.119	0	40	JEAB	
O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9866611	GPLYTWZYGGLQMY-UHFFFAOYSA-N	478.534	2.005	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2cc(OC)ccc2OC)n2nnnc2N1	10231898	VVNMZPOZHDCRNG-IBGZPJMESA-N	451.439	2.024	0	40	JEAB	
COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1	10273366	RLGZNDRUDHLVBJ-SFHVURJKSA-N	466.899	2.309	0	40	JEAB	
Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1	12396306	VORCGYOFXBRSPS-UHFFFAOYSA-N	473.577	2.464	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(S(=O)(=O)N(C(C)C)C(C)C)cn2)cc1	12516621	WQQQURFIRLESRP-UHFFFAOYSA-N	469.589	2.153	0	40	JEAB	
COc1cc(C(=O)OCC(=O)NC(N)=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F	12623826	VVXITNGDMJVSOR-UHFFFAOYSA-N	469.372	2.083	0	40	JEAB	
O=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12753366	ILVLTKIBDMJYNL-GOSISDBHSA-N	467.341	2.122	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O)C(=O)O	12873640	DABMKTQTCGRKMS-ULDXIKDYSA-N	470.526	2.216	0	40	JEAB	biogenic
O=C(CN1CCN(C(=O)[C@@H]2CC[C@@H](C(F)(F)F)NC2=O)CC1)Nc1ccc(OC(F)(F)F)cc1	12973549	YFQBYUAKZKFEGH-CABCVRRESA-N	496.408	2.125	0	40	JEAB	
COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1F	16685433	JIWNNAGBAQGYIN-UHFFFAOYSA-N	450.488	2.044	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)NCCN3CCOCC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1	17051377	XNPCIDYTSBLRDS-HXUWFJFHSA-N	497.621	2.137	0	40	JEAB	
Cn1ncc2c(N3CCN(C(=O)c4ccccc4NS(=O)(=O)c4ccc(F)cc4)CC3)ncnc21	21132824	FHUFEKCREXIFOT-UHFFFAOYSA-N	495.540	2.266	0	40	JEAB	
CCN1CCN(C(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)CC1	22253691	GCIYVKVWOLWYMP-UHFFFAOYSA-N	461.584	2.448	0	40	JEAB	
CCn1c(=O)c(=O)n(CCOc2ccc(Cl)cc2)c2cc(S(=O)(=O)N(C)C)ccc21	22340621	OONNSKOJLZFRIE-UHFFFAOYSA-N	451.932	2.166	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ccccn4)CC3)c2c1	31819426	PZHYTDZZSRNQKT-JOCHJYFZSA-N	451.483	2.314	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2cnc3nc(N4CCC[C@H](C)C4)sc3c2=O)CC1	67226094	AHEZQWOORXZORA-KRWDZBQOSA-N	482.610	2.447	0	40	JEAB	
COc1cc(NC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)cc(OC)c1OC	67235386	ASIADAVHWQESDK-UHFFFAOYSA-N	478.505	2.370	0	40	JEAB	
COc1ccc2ccccc2c1[C@@H]1N[C@H](C(=O)O)[C@H]2C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]21	106937937	WNDYHIMFOWVKQF-TUFLPTIASA-N	460.442	2.450	0	40	JEAB	
O=C(O)CCCCCOC(=O)COC(=O)CCCCC(=O)OCC(=O)OCCCCCC(=O)O	167882254	MUSSFNGSALRCPV-UHFFFAOYSA-N	490.502	2.010	0	40	JEAB	
CSCC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccco1	209085749	OQKADWVFDHCLMN-YLJYHZDGSA-N	479.624	2.235	0	40	JEAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCCOC)cc1	222869764	KEXXCQUTDHOKMS-GOSISDBHSA-N	493.601	2.236	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223430249	KLNDIBBDRRBEJA-NRFANRHFSA-N	461.584	2.323	0	40	JEAB	
C[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224746031	JKISOEDTXVPZTB-INIZCTEOSA-N	467.538	2.268	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225423441	YSIQOFNOIXDIOL-INIZCTEOSA-N	465.547	2.072	0	40	JEAB	
O=S(=O)(Nc1ccc(OCCOCCO)cc1)c1ccc(I)cc1	226855289	AKWJUFAHOOLSSY-UHFFFAOYSA-N	463.293	2.480	0	40	JEAB	
COc1ccc(OC)c(N([C@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	260953287	ZWOJWSNCLGVWEA-HUUCEWRRSA-N	484.596	2.139	0	40	JEAB	
C[C@H](O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1	408574796	DHSAQZJRNLXAAW-LSDHHAIUSA-N	490.354	2.317	0	40	JEAB	
O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccncc4)C[C@@H]13)O2	514287463	DNVNNKHWSKOYOE-FUDKSRODSA-N	464.566	2.245	0	40	JEAB	
CC1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4ccccc4C(=O)N3)CC[C@@H]2O)CC1	514287496	GJEOQKCMWMUBMS-OUWNFZQOSA-N	485.625	2.245	0	40	JEAB	
O=C(N[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1)C1CCN(c2ccc3nnnn3n2)CC1	517874869	MXUHHTOUEKGXLZ-IBGZPJMESA-N	498.547	2.450	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O	926437	CCHMUKKUZYBSSR-UHFFFAOYSA-N	490.520	2.317	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O	927883	XSEDXVJOMMQHOC-UHFFFAOYSA-N	468.539	2.350	0	40	JEAB	
CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)c1	1365451	AMLIVHYOJNXUNR-INIZCTEOSA-N	456.528	2.100	0	40	JEAB	
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1	3234965	KDFKEPYMZHEDBR-UHFFFAOYSA-N	497.529	2.222	0	40	JEAB	
CCOCCCNC(=O)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	3307324	DMHKDTZQQWQRFY-UHFFFAOYSA-N	472.567	2.442	0	40	JEAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	3325264	VPNFENMNZSSBQW-FQEVSTJZSA-N	473.551	2.086	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCc2ccccc21	6136243	BWKYJSRIJQHYMT-JOCHJYFZSA-N	462.510	2.330	0	40	JEAB	
CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCOC	6192991	ONYWJMICLUDEFQ-UHFFFAOYSA-N	462.616	2.354	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@@H]1CCCO1	9435882	ZIZTVCUYRSIGRF-GXZWQRSESA-N	457.527	2.190	0	40	JEAB	
CCOC(=O)c1[nH]c(COC(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)c(C(=O)OCC)c1C	9510198	OSLJGRKGQUZFMJ-AWEZNQCLSA-N	496.538	2.095	0	40	JEAB	
C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)[C@@H]1C	9664038	YFPBJAKPNHPBFJ-CLCXKQKWSA-N	472.991	2.459	0	40	JEAB	
COc1cc(C(=O)NCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc(OC)c1OC	11752015	FYUVHNZGFBOREC-UHFFFAOYSA-N	459.480	2.462	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1	13149096	AFVSBIYYMKFFPY-OUKQBFOZSA-N	482.562	2.052	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCN(Cc2ccccc2)CC1	13165180	OPNLTCMRUHEVDA-UHFFFAOYSA-N	485.606	2.203	0	40	JEAB	
O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1	20030440	MMKGFLJHLFNSKR-UHFFFAOYSA-N	452.374	2.072	0	40	JEAB	
COc1cc2c(cc1OC)-c1cc(NCCN3CCN(C(=O)c4ccccc4)CC3)nc(=O)n1CC2	20518016	NKYZZMYTPRYIGP-UHFFFAOYSA-N	489.576	2.354	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	20756661	LIBHLBXZGHODBP-GIRPNKPCSA-N	472.545	2.476	0	40	JEAB	biogenic
C[C@H]1CCc2nc(NC(=O)[C@@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)sc2C1	21598892	QQCOLSAZVJGKEY-BLLLJJGKSA-N	461.565	2.306	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1	22250172	XCKQNXPXLUDJNO-UHFFFAOYSA-N	468.915	2.165	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)N2CCOCC2)cc1	23555121	DJMYQSGVYGBXQY-QHCPKHFHSA-N	473.595	2.283	0	40	JEAB	
COc1ccc(CNC(=O)Cn2nc3n(Cc4ccccc4)c(=O)c4ccccc4n3c2=O)cc1	64580744	FHQKKGYLNSASIG-UHFFFAOYSA-N	469.501	2.184	0	40	JEAB	
CCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1	67338047	BMGJDMLMBRKKGC-UHFFFAOYSA-N	494.017	2.181	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O	225676365	FDZGIKAPAUKUSU-OAQYLSRUSA-N	495.623	2.441	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	245230008	JXUALDMYKAGFGU-ODHFMDIVSA-N	485.556	2.400	0	40	JEAB	
CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(N3CCOCC3)cc1)C2	257284287	PCBFIGRCBNFCMD-BIYCFNCWSA-N	491.636	2.345	0	40	JEAB	
CC(=O)N1CCN([C@H]2CCN(C(=O)C(C)(C)Oc3ccc(Cl)c(C)c3)CC[C@@H]2O)CC1	257289238	PXSGTYGKISWZBH-SFTDATJTSA-N	451.995	2.322	0	40	JEAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	260757863	SFZWRXVZWOMBEZ-GOSISDBHSA-N	491.610	2.412	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1OC	408555340	AKIGYYMZZSWFMY-MRXNPFEDSA-N	462.524	2.150	0	40	JEAB	
Cc1cccc(N2CCN(S(=O)(=O)c3ccc(O[C@H](C)C(=O)N4CCOCC4)cc3)CC2)c1C	408600409	AUSPXNKJPUHUOR-OAQYLSRUSA-N	487.622	2.440	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	408713406	XDOARYMADHETLH-UHFFFAOYSA-N	451.932	2.388	0	40	JEAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)cc1	409204264	DIXYRTPEISLWCC-SFHVURJKSA-N	461.584	2.500	0	40	JEAB	
NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1	409208504	CBDAPTNCYMGQCU-MOSHPQCFSA-N	496.545	2.062	0	40	JEAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccn(C)n2)CC(=O)N1	643559389	UQHIDYZIAMXLKP-IBGZPJMESA-N	475.977	2.259	0	40	JEAB	
CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@]1(O)CCN(c2cc(N(C)C)ncn2)C1	2037921685	OUZUABFQEIPRHK-SANMLTNESA-N	482.629	2.007	0	40	JEAB	
C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	1737552	SMROCEATAOXDCX-AUUYWEPGSA-N	466.494	2.060	0	40	JEAB	biogenic
COc1ccc(NC(=O)[C@@H](CCSC)NC(N)=O)cc1NS(=O)(=O)c1ccc(F)cc1	4528913	CGLZKIIDJSGJIW-OAHLLOKOSA-N	470.548	2.364	0	40	JEAB	
CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(N(C)C)cc4)CO[C@H]23)nn1	5396083	ZZBZMQQTYMTQBU-CXSMSNRLSA-N	476.581	2.113	0	40	JEAB	biogenic,in-vitro
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC[C@@H]1CCCO1	6193403	QIBDLBKXVLEFDY-SFHVURJKSA-N	460.600	2.454	0	40	JEAB	
COC(=O)c1cn(CC(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc12	8826203	ZXEXCWOGZXMWLR-UHFFFAOYSA-N	451.479	2.446	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NC2CCCCCC2)c(C)c1	9577025	OHLVKYDYXHTDBT-HXUWFJFHSA-N	465.616	2.304	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c2c1ncn2Cc1ccco1	9584259	RLPCXXVTOYYZFP-UHFFFAOYSA-N	479.493	2.211	0	40	JEAB	
Cc1ccsc1CN(C)C(=O)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C	9591224	KJBRCRYLQGSXPL-OAQYLSRUSA-N	493.651	2.490	0	40	JEAB	
Cc1ccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCOCC1	9619224	AYQITQMYANGSKP-UHFFFAOYSA-N	457.552	2.324	0	40	JEAB	
CCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1	9631856	ULUZFORUTZZUCM-KRWDZBQOSA-N	473.551	2.098	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1	9642920	MAXWJVDNJFNAQL-UHFFFAOYSA-N	456.524	2.418	0	40	JEAB	
CCOc1ccccc1NC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C	9662563	NMMTYLRHQUSADE-QFIPXVFZSA-N	489.594	2.499	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	9744016	BLLXTAGSJDZQJY-HXUWFJFHSA-N	491.585	2.243	0	40	JEAB	
O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1=CN2CCS(=O)(=O)N=C2C=C1	11765029	VKNLGNSNACJPRC-UHFFFAOYSA-N	455.565	2.138	0	40	JEAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2	11906685	WNUTYHOSAGEYQF-UHFFFAOYSA-N	454.526	2.197	0	40	JEAB	
C[C@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccco1	12511224	SCRGOZXZHJNEFH-KRWDZBQOSA-N	462.572	2.190	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CCCN1C(=O)c1cccs1	12539861	OEKCNFYMFVMSMB-KRWDZBQOSA-N	479.580	2.021	0	40	JEAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC1	12662478	JWOJCXZIINNSLE-IRXDYDNUSA-N	473.636	2.487	0	40	JEAB	biogenic
CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1	12693737	ZMWNGDVYYIMKSU-UHFFFAOYSA-N	480.970	2.368	0	40	JEAB	
O=C(CSc1ccc2c(c1)OCCO2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12927583	WSVOTONLDZQWTJ-OAQYLSRUSA-N	456.520	2.061	0	40	JEAB	
CCOc1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1	12949722	MMMJXZKGSPHLSH-UHFFFAOYSA-N	457.556	2.454	0	40	JEAB	
CCCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)OCC)CC3)CC2)cc1	13061025	BVSZRYUCMBDWHF-UHFFFAOYSA-N	451.589	2.341	0	40	JEAB	
CCC[C@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13503075	IQNCKRUHUUESRM-PZJWPPBQSA-N	483.606	2.339	0	40	JEAB	
CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	13564845	FSUVUYROLQPBAC-NRFANRHFSA-N	483.512	2.121	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cc(F)cc(F)c2)CCN1S(=O)(=O)c1cc(F)cc(F)c1	14101850	PQNBJWFLDMIQCD-NSHDSACASA-N	452.451	2.327	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)cc1	14111409	QJZQKERHUPJNFH-QHCPKHFHSA-N	488.566	2.131	0	40	JEAB	
COc1ccc(/C=C/C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCOCC1	14672719	XRNDXDBGPFZKQV-UXBLZVDNSA-N	485.562	2.260	0	40	JEAB	
O=C(CSc1n[nH]c(=O)c2cc(-c3ccco3)nn12)N1CCN(c2ccccc2F)CC1	16844490	IVGVFAVBYISHFN-UHFFFAOYSA-N	454.487	2.258	0	40	JEAB	
COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1	19934353	UBEROLPMDPUXSR-UHFFFAOYSA-N	476.536	2.314	0	40	JEAB	
CN(C)S(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)cc1	20245424	NCGVGFWAWBBMFJ-RMKNXTFCSA-N	460.575	2.296	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl	22227957	PIKSBVHXEKWJCA-UHFFFAOYSA-N	489.015	2.281	0	40	JEAB	
COc1ccc(-c2noc(Cn3c(=O)n(C[C@H]4CCCO4)c(=O)c4ccccc43)n2)cc1OC	23126729	VLZVTDWTPZRFSI-MRXNPFEDSA-N	464.478	2.458	0	40	JEAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1OC	26111886	DBIOAAPINFPPHI-UHFFFAOYSA-N	481.596	2.420	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	29980863	YLOJUISWMSOHLT-FGZHOGPDSA-N	457.571	2.117	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)c1	32960918	RCWZIFFPRKSFIU-UHFFFAOYSA-N	466.510	2.184	0	40	JEAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	57589484	FUFDJHZAEFQUHE-DENIHFKCSA-N	480.569	2.367	0	40	JEAB	
Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1	69924610	VIUAOXQAMLTDNP-RBUKOAKNSA-N	499.559	2.213	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1	100859705	DNMBOKOGLMIBPC-MRCUWXFGSA-N	481.621	2.415	0	40	JEAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	101174928	XGXXEIWXQFJSIG-XDTKVKNJSA-N	499.614	2.450	0	40	JEAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222436701	HNEOUDZWRRHRNM-HXUWFJFHSA-N	471.579	2.472	0	40	JEAB	
CN(c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1)S(C)(=O)=O	260912847	YVHGTHAPCDLBKF-INIZCTEOSA-N	451.570	2.122	0	40	JEAB	
Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H](C)O)CC3=O)cc2)c(C)c1	408615617	RGVYQFMUHZVFEX-MOPGFXCFSA-N	453.539	2.479	0	40	JEAB	
CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	922127	XHUBWUWODUBSEM-UHFFFAOYSA-N	464.511	2.459	0	40	JEAB	
Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)N1CCOCC1	4162905	SMSJOHNIXZHDFS-UHFFFAOYSA-N	470.551	2.066	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCCC2)n(C)c1=O	9219949	KNPZXUATIAEPEI-UHFFFAOYSA-N	478.475	2.472	0	40	JEAB	
O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1ccccc1N1CCCC1	9608390	DWUQCWAQJWIJBF-UHFFFAOYSA-N	462.597	2.434	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)c1ccc2c(c1)CCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9634118	MXTFBJGTJICKTE-UHFFFAOYSA-N	469.586	2.025	0	40	JEAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1	9708530	WONOORGJPAKBMR-UHFFFAOYSA-N	460.574	2.398	0	40	JEAB	
Cn1c(COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc(=O)n(C)c1=O	10609383	APZGBYXEBXWFHW-IBGZPJMESA-N	455.898	2.342	0	40	JEAB	
C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	11363777	VRENIHQFBMTVJP-ZBFHGGJFSA-N	488.591	2.342	0	40	JEAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(OC(C)C)cc1	11858346	ZJFSSPQLFXQICU-UHFFFAOYSA-N	454.526	2.350	0	40	JEAB	
Cc1cc(OCC(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c3c(c(=O)oc2c1)CCC3	11867052	GWHVGLSDQZQRLF-QLXKLKPCSA-N	468.550	2.239	0	40	JEAB	biogenic
CC1(C)Cc2c(sc3c2c(=O)n([C@@H]2CCOC(C)(C)C2)c(=O)n3CC(=O)N2CCOCC2)CO1	12409292	JPFRDANCQKAZOL-OAHLLOKOSA-N	491.610	2.065	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)cc1	12799522	JQKULAZTIYBRRD-HSZRJFAPSA-N	457.552	2.489	0	40	JEAB	
CC1CCC(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)CC1	13056803	QSIMTNIITSJTLB-UHFFFAOYSA-N	458.422	2.450	0	40	JEAB	
COCCN(C(=O)Cc1cccc(C(F)(F)F)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13113112	RZQWSCOBTCOPCA-UHFFFAOYSA-N	476.455	2.408	0	40	JEAB	
COCCNC(=O)[C@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	13509267	JTTSBHWXDHVLDY-QFIPXVFZSA-N	464.551	2.421	0	40	JEAB	
CN(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc(Cl)s1	14251186	DKSJBDKIQHBPDX-UHFFFAOYSA-N	455.867	2.194	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)c1ccc2c(c1)OCCO2	14401927	ABPMILSLERAJGJ-UHFFFAOYSA-N	494.522	2.056	0	40	JEAB	
CN1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cn2)CC1	14521225	KZFDDEFQUPTPNL-UHFFFAOYSA-N	459.616	2.438	0	40	JEAB	
Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1	18151454	CWDYMXRQUFEJFC-UHFFFAOYSA-N	454.552	2.440	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	20756673	LIBHLBXZGHODBP-NBCVKUGOSA-N	472.545	2.476	0	40	JEAB	biogenic
CN(c1ccc(OCC(=O)N2CCN(CCN3CCCC3)CC2)cc1)S(=O)(=O)c1cccs1	22914119	UEKKVQRDOXGRRG-UHFFFAOYSA-N	492.667	2.192	0	40	JEAB	
COc1cc(OC)cc([C@@H](NC(=O)c2ccc(N3CCCS3(=O)=O)cc2)c2nccn2C)c1	32843511	QRYXXJGXSNZXFM-OAQYLSRUSA-N	470.551	2.497	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(C(=O)c4ccc5c(c4)CCN5S(C)(=O)=O)CC3)n2)cc1	32889296	KHZALROLLIZLOL-UHFFFAOYSA-N	497.577	2.025	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCCN3CCCC[C@@H]3C)CC2=O)cc1	32931447	MONODNKMOZLKNB-OALUTQOASA-N	464.632	2.061	0	40	JEAB	
COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CCC(=O)O)C(=O)[C@H]34)[C@H]12	101175322	IPTGDWJZBSSHEZ-DPWBOYQKSA-N	486.571	2.393	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C[C@H]2[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccc(N(C)C)cc3)[C@H]12	106600426	FBHZBLHSTRRTPG-ZOLIDJRZSA-N	499.614	2.449	0	40	JEAB	
COCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222705616	NDDAJWODUAYSMN-FQEVSTJZSA-N	475.611	2.018	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223217742	LMIUEYNLIJUWKS-SFHVURJKSA-N	465.547	2.154	0	40	JEAB	
CSc1cccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	223878705	UJQDEUDWGLIMGE-AWEZNQCLSA-N	456.611	2.455	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224115044	OGFWBNSZEIZFNF-LJQANCHMSA-N	461.584	2.405	0	40	JEAB	
CCOc1ccccc1N(CCCC(=O)Nc1nnc(SCC(=O)OC)s1)S(C)(=O)=O	225142657	SERPJTZSROTSSH-UHFFFAOYSA-N	488.613	2.387	0	40	JEAB	
COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3cn[nH]c3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1	257218096	DBWRSHLAZWEWQS-LUKWVAJMSA-N	454.502	2.369	0	40	JEAB	
CCn1c(=O)oc2cc(NC(=O)CN3C[C@]4(NC(C)=O)CNCC[C@@H]4[C@H]3c3ccccc3)ccc21	257326585	WXTKCZZFBZYWIN-OLLUBJOZSA-N	477.565	2.094	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1	260922380	GORMXCQZUCKVCO-CABCVRRESA-N	454.570	2.131	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408623393	QLVIMSNTHIFTOH-UHFFFAOYSA-N	491.610	2.046	0	40	JEAB	
C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCN2CCCC2)CC(=O)N1	643558237	ARMJHRUSUCVPER-QGZVFWFLSA-N	464.994	2.062	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1	930459	NVFBTMZNWZRDNM-UHFFFAOYSA-N	495.561	2.230	0	40	JEAB	
CC(=O)c1cccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1	4410594	HMBPILWBPWGBMK-IBGZPJMESA-N	456.499	2.233	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1nn(CC)c(=O)c3ccccc13)n2CCC	8806805	FTXWPQKIZDSGOW-UHFFFAOYSA-N	480.525	2.183	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N[C@@H](C)c2ccccc2Br)cc1C	9790030	CAPQUUHKZMPYMH-HNNXBMFYSA-N	482.400	2.338	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c(=O)[nH]c1=O	10443142	XDLDVNUUWQHVFD-UHFFFAOYSA-N	491.898	2.442	0	40	JEAB	
CC(=O)c1sc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)nc1-c1ccccc1	12748378	HGMUZGATSIUNQN-CQSZACIVSA-N	460.537	2.117	0	40	JEAB	
COc1ccc(-c2cc3ncn(CC(=O)N4CCN(C(=O)C5CC5)CC4)c(=O)c3s2)cc1	12787013	JFZMMOAPUUNBPH-UHFFFAOYSA-N	452.536	2.214	0	40	JEAB	
O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	12936574	KRISDGWIWFLTIV-OAQYLSRUSA-N	495.026	2.449	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21	12980147	YQBQQPFKNKXPAN-MRXNPFEDSA-N	453.495	2.449	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(c2ccccc2)CC1	13075358	DTFOLHFDYSLAAZ-QHCPKHFHSA-N	473.595	2.500	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC(C)(C)C)C(C)C)cc1	13502892	OKGZXSHMOVPHNN-GHTZIAJQSA-N	467.632	2.220	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1	13721492	DKOYIIDFNJXWJG-UHFFFAOYSA-N	481.552	2.157	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)cc(C(=O)OC)c1	15544033	AXTBHANKSQOVQT-UHFFFAOYSA-N	459.543	2.313	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)CC1	15858615	ULHBHGFCAATIPR-UHFFFAOYSA-N	457.552	2.360	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)C[C@H](C)O1	16044323	CEMDDCIWZDMJPP-IRXDYDNUSA-N	466.581	2.287	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(C)CC(=O)Nc2ccc(F)cc2)cc1	18941371	PYGXPVCSNUPSME-OAHLLOKOSA-N	450.536	2.410	0	40	JEAB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)NC1CCCCC1	20193910	FXDNESXZLNUIPO-UHFFFAOYSA-N	455.581	2.461	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1	23220667	HWXATXHZHIJUFP-AWEZNQCLSA-N	479.942	2.316	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3COc4ccccc4O3)CC2)cc1OC	23227785	IRYKQLVGUIVPGZ-QGZVFWFLSA-N	476.551	2.061	0	40	JEAB	
C[C@]1(CSc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)NC1=O	23866578	VBRYFCWJEIGHPY-XMMPIXPASA-N	482.562	2.064	0	40	JEAB	
CN(CCCC(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1)S(=O)(=O)c1cccs1	25385075	HTLIFAHZLKCGEP-LJQANCHMSA-N	451.614	2.166	0	40	JEAB	
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NCCOC)c1	32770184	ZQBLVRNRXPWOSU-UHFFFAOYSA-N	478.958	2.164	0	40	JEAB	
C[C@H]1CN(C[C@@H]2CCCN2S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)C[C@@H](C)O1	48299444	XXZXAYPPVORBRQ-ZNMIVQPWSA-N	495.461	2.115	0	40	JEAB	
Cc1cccc(Cn2c(CN3CCN(c4ccc(F)cc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1	57110743	LFRZLDODGMGTPG-UHFFFAOYSA-N	476.556	2.252	0	40	JEAB	
Cc1n[nH]cc1CNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12	58209451	CRWCZZSYWWPJJF-UHFFFAOYSA-N	455.471	2.430	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c1	71328393	SDSXZONAJAQCOS-UHFFFAOYSA-N	479.449	2.448	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3cccc(F)c3)C(=O)[C@H]24)no1	100436364	JFMFMEOCQHOOTO-MKZAIUOTSA-N	468.485	2.331	0	40	JEAB	
Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@@H]3C2=O)cc1F	101262671	OLBRGTIJUUPXHT-ROUUACIJSA-N	450.386	2.406	0	40	JEAB	
CCOc1cc(CNc2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(=O)[nH]c3n2)ccc1OC	102911774	MEJQRGOIKASFSD-UHFFFAOYSA-N	463.450	2.217	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222517331	LDHRSXAEZLRNBO-MRXNPFEDSA-N	466.991	2.116	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224065239	PEZBTBBAGGNFRD-GOSISDBHSA-N	461.584	2.057	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224771103	CPVNPCAJNKUCFB-GOSISDBHSA-N	471.579	2.473	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225003810	ITVCBZQZKJLJLP-QGZVFWFLSA-N	487.578	2.173	0	40	JEAB	
O=c1[nH]c2ccc(S(=O)(=O)N(C[C@@H]3CCCO3)c3ccc(Br)cc3)cc2[nH]c1=O	511260840	VELPFDUVOXHFNU-AWEZNQCLSA-N	480.340	2.353	0	40	JEAB	
COc1cc([C@@H](CC(=O)NCC(=O)Nc2ccccn2)c2oc(C)cc(=O)c2O)ccc1O	524731875	NJWFYNLAXZVVNE-OAHLLOKOSA-N	453.451	2.040	0	40	JEAB	biogenic
OC[C@H]1[C@H](O)C[C@@H](NCc2ccc3c(c2)OCO3)[C@@H]1Cc1ccnc(COc2ccccc2)n1	604382074	CEWWKQVFVIVYFK-SSGKUCQKSA-N	463.534	2.475	0	40	JEAB	biogenic,in-vitro
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCN(C(C)C)C2	2725212	LCWWLKNNBKBILB-UHFFFAOYSA-N	464.613	2.377	0	40	JEAB	
COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)sc2c1CCC2	2732238	PRQKUDVASIQQMC-CYBMUJFWSA-N	466.585	2.105	0	40	JEAB	
CC[C@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6632160	NAYCPZZIVGMRCH-GFCCVEGCSA-N	463.560	2.182	0	40	JEAB	
CCOc1cc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)ccc1OCC(=O)N1CCCCC1	8824008	MHSFDLCSYZCVIF-UHFFFAOYSA-N	483.521	2.371	0	40	JEAB	
COc1ccc(N2C(SCc3nc4ccccc4c(=O)[nH]3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1	9411073	HGOQCDORUKXQNC-ZWKOTPCHSA-N	456.549	2.207	0	40	JEAB	
O=C(NC1CC1)c1cccc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1	9765720	KOAOFFHGNOGNLG-UHFFFAOYSA-N	452.536	2.378	0	40	JEAB	
CCN1CCN(c2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nn2)CC1	10166284	AXQNJMWLLYOAES-UHFFFAOYSA-N	459.392	2.343	0	40	JEAB	
COc1cc2cc(C(=O)NCCC(=O)N=c3[nH]c4ccccc4[nH]3)n(C)c2c(OC)c1OC	12323741	JSPQVAQGNCYJFW-UHFFFAOYSA-N	451.483	2.261	0	40	JEAB	
O=C(NCCc1cn2c(n1)CCCC2)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	12544619	PIMIAZZBGZZXQU-UHFFFAOYSA-N	485.532	2.497	0	40	JEAB	
CCn1c(CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	12559092	KBVFZTQVWBFQHE-QHCPKHFHSA-N	467.551	2.200	0	40	JEAB	
COC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(C)C	12864340	YNPXTODYFBHLPE-IRXDYDNUSA-N	473.636	2.185	0	40	JEAB	biogenic
CCNc1nnc(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1	12926648	PBXJJRIGJUFZNB-LBPRGKRZSA-N	457.603	2.110	0	40	JEAB	
COCCNC(=S)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1	13083920	KNGLXCLSCCTBLM-QGZVFWFLSA-N	479.628	2.221	0	40	JEAB	
CCc1nnc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(OC)cc3)n2C)s1	13956232	HILVVDRHVNOXPF-LLVKDONJSA-N	461.573	2.287	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1Br	14413328	MLVPKXAUWWPVFV-UHFFFAOYSA-N	496.383	2.326	0	40	JEAB	
COC(=O)c1ccc(CSc2nnc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)s2)cc1	16694650	AQGKRNWKCKCZLZ-FQEVSTJZSA-N	475.552	2.276	0	40	JEAB	
CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)s1	16807940	XLFWVUCANISJTN-UHFFFAOYSA-N	450.538	2.006	0	40	JEAB	
CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)cc1	17307927	KZZZUUSVTWKUCN-UHFFFAOYSA-N	474.473	2.373	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccccc1OC	19817979	DABNITGNWUUYKB-LEWJYISDSA-N	454.502	2.363	0	40	JEAB	
Cn1c(=O)n(CCN2CCOCC2)c(=O)c2c1nc1n(-c3ccccc3)c(-c3ccccc3)cn21	22405973	FWWJOIUFNFFCAQ-UHFFFAOYSA-N	470.533	2.138	0	40	JEAB	
O=C1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)cc2)CCN1	24749731	CJPKLVAFAGBAQI-UHFFFAOYSA-N	465.934	2.404	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCOc4ccccc43)cc2)C[C@@H](C)O1	26768513	VKXVMNCUYJHGFB-IAGOWNOFSA-N	473.551	2.239	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1C	36379772	WOPLCANMUFWSGJ-UHFFFAOYSA-N	472.611	2.085	0	40	JEAB	
O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NC(=O)NC1CCCCC1	36384429	UKSWWLNSLVKNNR-UHFFFAOYSA-N	472.977	2.166	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1	38201732	WSXRGPFVROZOCV-WSDUQJHMSA-N	456.955	2.494	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224023117	HZZZXNIGOCGPHM-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1OC	224599504	SGPJSDKNZBQTQW-UHFFFAOYSA-N	461.584	2.382	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)N1CCOCC1	408616756	AVSLZBOJSSOEFQ-VMPITWQZSA-N	469.607	2.487	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408650913	AGXNMAITCQHVGS-HHDFAXHISA-N	461.312	2.435	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408660149	KZAQERKMDAUKQD-LVNJIZSUSA-N	456.495	2.156	0	40	JEAB	
CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCC(C(N)=O)CC3)nnc12	585148666	RWOGLPAEGBELBI-UHFFFAOYSA-N	458.588	2.198	0	40	JEAB	
Cc1ccc2ncc(C(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@H](C)O5)CC3)c(=O)n2c1	589505702	DUNAHYRTBLJDAC-HNNXBMFYSA-N	460.490	2.457	0	40	JEAB	
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)NC1CCCCC1	2037879287	LGPTYLOHWJHFQZ-HHHXNRCGSA-N	482.625	2.402	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC(=O)Nc1sc(C)c(C)c1C(=O)OC	3343353	XCWXKFZJPJYCCM-KRWDZBQOSA-N	494.591	2.410	0	40	JEAB	
CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12	8918361	XROQVGLKUMWXNI-BVZFJXPGSA-N	456.539	2.394	0	40	JEAB	biogenic
COc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	9255557	QUWQSIACZAXQOF-UHFFFAOYSA-N	477.535	2.489	0	40	JEAB	
CCOc1ccc(N(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1	9415846	XCAKVCRBDWPECJ-GOSISDBHSA-N	464.565	2.293	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)CC1	9578221	SNPPHYSIPWSKAS-INIZCTEOSA-N	484.987	2.281	0	40	JEAB	
O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	9590897	DEKUIFPQEKUXHN-UHFFFAOYSA-N	465.575	2.173	0	40	JEAB	
CCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1	9714455	CXVUIIHSHYINCD-UHFFFAOYSA-N	451.358	2.310	0	40	JEAB	
O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCCN1CCCC1	10450155	BJTRUQWOESQPAW-UHFFFAOYSA-N	459.568	2.255	0	40	JEAB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2CC(C)C	10488727	AACRBVOAVAZBED-UHFFFAOYSA-N	455.515	2.082	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)C[C@@H](C)O1	12898692	PGLKJHTXVMKUQK-CALCHBBNSA-N	492.598	2.068	0	40	JEAB	
CC(C)CN(C(=O)CN1CCc2ccccc2C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13038046	QFNCVZRQHWUGAO-UHFFFAOYSA-N	461.566	2.214	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1	13567066	IKGLSJKGJYVMGK-UHFFFAOYSA-N	489.594	2.135	0	40	JEAB	
COc1cc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)cc(OC)c1	15075547	PSRFLNWWQABMKK-UHFFFAOYSA-N	488.566	2.183	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1	16293465	LTAQXLMFXLQCIJ-UHFFFAOYSA-N	475.548	2.461	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1c1ccco1	18343617	CCYFMNSFTZDFEN-HXUWFJFHSA-N	476.507	2.166	0	40	JEAB	
Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1C	19823444	KLAOHCOARSOHCE-OAQYLSRUSA-N	458.628	2.333	0	40	JEAB	
COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1Cl	22829474	QKEAELGPNJYMFB-UHFFFAOYSA-N	495.045	2.298	0	40	JEAB	
COc1ccc([C@@H](NC(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)c2ccccc2)cc1	22928962	XJWWQCDKEPNVDG-VWLOTQADSA-N	452.599	2.433	0	40	JEAB	
COC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1	26117071	YYKALULELLRZJK-UHFFFAOYSA-N	450.538	2.468	0	40	JEAB	
O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	32983239	MXXQXHXAMMVLFQ-NZQKXSOJSA-N	452.507	2.369	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OCC(=O)O)C2=O)o1	34848984	JDXAMDINQJFRKN-XGICHPGQSA-N	479.785	2.184	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N3)C1	35105629	GSHSESHSEQHMTA-DOMZBBRYSA-N	473.917	2.267	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)C3CC3)CC2)cc1	35307763	HIEQSRWJHOPYMS-UHFFFAOYSA-N	462.616	2.133	0	40	JEAB	
Cc1cccc(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(O)nc4n3)CC2)c1	67262776	JKXYEHQXJKUSDT-UHFFFAOYSA-N	458.478	2.245	0	40	JEAB	
Cc1ccc(C)c(Cn2c(=O)c3c(nc4n(-c5ccc(C(N)=O)cc5)c(C)cn34)n(C)c2=O)c1	72414071	HWFREZAPOBBIGC-UHFFFAOYSA-N	456.506	2.211	0	40	JEAB	
COc1ccc(CN2CCC[C@]3(C(=O)N4CCOCC4)CN(c4ncccn4)C[C@@H]3C2)cc1	96056170	PGMCUWPQJXDMMU-OFVILXPXSA-N	451.571	2.063	0	40	JEAB	
Cc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)N4C(=O)[C@H]5CCCC[C@@H]5C4=O)CC3)n2)cc1	102240497	FSGFEEMKJNZGDK-IHPCNDPISA-N	465.554	2.253	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2	103017673	YLIMDHPVHSKYIS-ZACQAIPSSA-N	466.556	2.024	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222553767	GSIDDVMBKCNXCL-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223584586	HGDDRLASLNEWKF-GOSISDBHSA-N	478.590	2.300	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1	225243886	BNITZMWDQZHINB-INIZCTEOSA-N	463.556	2.255	0	40	JEAB	
COCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1	225446518	XJVRMKNLFSYWQM-UHFFFAOYSA-N	475.552	2.276	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)Oc2ccc(Cl)cc21	260458083	YRKWYXFEILCISX-FOIQADDNSA-N	493.969	2.415	0	40	JEAB	
CCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1	408598374	ZNFJPCIFJRCSCA-UHFFFAOYSA-N	450.513	2.360	0	40	JEAB	
CCOC(=O)COc1c(I)cc(/C=C2/NC(=O)N(CC)C2=O)cc1OC	409221062	KGGCFMFMAPEZQV-KPKJPENVSA-N	474.251	2.154	0	40	JEAB	
O=S1(=O)C[C@@H](O)[C@H](Nc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)C1	575424803	NQVRAOJSYDNLMZ-HZPDHXFCSA-N	451.353	2.364	0	40	JEAB	
CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O	2233874	RNNNSLSLNGXKDC-KRWDZBQOSA-N	463.895	2.165	0	40	JEAB	
CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)n1	3167042	ABXUUFOHMYMGHE-ZIAGYGMSSA-N	467.569	2.299	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccccc3C(=O)OC)cc2c1	6196609	LNYNSSCHMDQVMM-UHFFFAOYSA-N	474.535	2.287	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1	9442533	JZPGUJLPGRTLIT-UHFFFAOYSA-N	486.015	2.135	0	40	JEAB	
COC(=O)C1CCN(C(=O)COC(=O)[C@@H](NC(=O)Cc2cccc3ccccc23)C(C)C)CC1	9612914	QMJYJKKYQVNMHA-DEOSSOPVSA-N	468.550	2.478	0	40	JEAB	
CS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1	9707659	CRNJGRUMPCXUPD-UHFFFAOYSA-N	476.536	2.177	0	40	JEAB	
C[C@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(-n2ccnc2)cc1	9714791	ZHMTXDBFULPIQZ-INIZCTEOSA-N	460.581	2.375	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2)CC1	10024636	GCGUANUMXAYPHB-UHFFFAOYSA-N	477.514	2.100	0	40	JEAB	
COC(=O)C1=C(CS(=O)(=O)c2cc(Cl)ccc2OC)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1	10273630	NVQFHUCJECMFOQ-LJQANCHMSA-N	496.925	2.318	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)NCc1ccccc1	12523078	VLIUCVGLWRGRHP-QGZVFWFLSA-N	459.568	2.399	0	40	JEAB	
CCn1c(CCC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)nc2cc(S(N)(=O)=O)ccc21	12559727	BYCWTOWRLOJKJM-UHFFFAOYSA-N	489.642	2.277	0	40	JEAB	
CCOc1ccccc1N(CC(=O)NC[C@H]1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1	13505867	UBRUQTCLGYVFGP-QGZVFWFLSA-N	458.515	2.429	0	40	JEAB	
CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1	14109328	QHLGEPFEOJOBIC-INIZCTEOSA-N	491.541	2.237	0	40	JEAB	
Nc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)ncc1S(=O)(=O)c1cccs1	16843189	PGMPFIFZVDJDMM-UHFFFAOYSA-N	464.550	2.455	0	40	JEAB	
Cc1c(Cl)cccc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccccc1	19943692	CNSNZLGCBSMOCU-UHFFFAOYSA-N	451.976	2.292	0	40	JEAB	
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1	20245862	QZMQKJQMIJJAKU-GOSISDBHSA-N	460.556	2.090	0	40	JEAB	
Cc1ccccc1C(=O)N[C@H](C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1)C(C)C	22599233	AEFKSNPODMJDEP-DEOSSOPVSA-N	450.583	2.210	0	40	JEAB	
COc1ccccc1NC(=O)CN(C(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1	22996672	BWFPPMSYHOMKBS-UHFFFAOYSA-N	460.556	2.000	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	26103393	CVJJWVKKRXUJPM-UHFFFAOYSA-N	493.651	2.197	0	40	JEAB	
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O	32855818	UWDPXUYIDBCHAC-UHFFFAOYSA-N	458.544	2.193	0	40	JEAB	
NC(=O)c1ccn(-c2cccc(NS(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)c2)n1	32932370	WHUWTPSQWMLZJU-UHFFFAOYSA-N	467.429	2.064	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC(=O)NC1CCCCC1	35504005	CYQZQFOYVOYHFC-UHFFFAOYSA-N	458.584	2.305	0	40	JEAB	
CCOCCn1c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952927	JBZYIGDAGOWDOF-UHFFFAOYSA-N	481.384	2.089	0	40	JEAB	
O=C(CN1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1)Nc1ccc(OC(F)(F)F)cc1	62726439	ULFJLWVJINPVCU-UHFFFAOYSA-N	475.427	2.218	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NS(=O)(=O)N2CCCCCCC2)cc1	65625727	FKGSQHIVGHRZLF-UHFFFAOYSA-N	459.634	2.277	0	40	JEAB	
O=C(Nc1ccc([C@H]2OCC(=O)N(C3CCOCC3)[C@@H]2CO)cc1)c1ccc2c(c1)OCO2	72321547	YTWQVKKUBLGOLK-AUSIDOKSSA-N	454.479	2.107	0	40	JEAB	biogenic,in-vitro
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1	96221530	ONMGUOYYFZMAIX-IBGZPJMESA-N	453.495	2.108	0	40	JEAB	biogenic
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21	100877504	BNXDLKPQYVWODL-MNDPQUGUSA-N	459.958	2.369	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1	222640937	OMTGEIGFWCNVDK-UHFFFAOYSA-N	481.596	2.047	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224644756	VRHFLXZQMKYDPE-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccccc2OCCN2CCOCC2)C1	257214438	CMABPDWDBIYJHE-AREMUKBSSA-N	466.582	2.055	0	40	JEAB	
Cc1ccc2nccc(N3CC[C@@](O)(CN(C)C(=O)c4ccc(OCC(=O)O)cc4)C3)c2n1	257246946	IWRLEKXRZFASRD-XMMPIXPASA-N	450.495	2.115	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2	260838536	SNPNCNCGYCABRT-OAHLLOKOSA-N	462.524	2.263	0	40	JEAB	
CC(C)c1noc(CCC(=O)N2CCO[C@](COc3ccc(Cl)cc3)(CC(N)=O)C2)n1	585286784	QTKSKNCATAXUSN-OAQYLSRUSA-N	450.923	2.331	0	40	JEAB	
Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1-c1ccc(S(N)(=O)=O)cc1	2290671	AEPODVZCOPKDGN-UHFFFAOYSA-N	462.491	2.326	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2N)c1	3373621	ZRJNTIQRLYQNMW-UHFFFAOYSA-N	457.541	2.252	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c(=O)[nH]c1=O	3495819	GJXAXHUGIWEXBQ-UHFFFAOYSA-N	466.523	2.404	0	40	JEAB	
C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	3595144	MOXCJJJHKOPBSA-NRFANRHFSA-N	479.320	2.338	0	40	JEAB	
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5ccccc5C(=O)O)CO[C@H]34)n2)cc1	5433658	JDTZGDVYFJWIGX-FNAHDJPLSA-N	476.489	2.227	0	40	JEAB	biogenic,in-vitro
Cc1cccc2c(=O)n(CCCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)cnc12	8980982	ATBRSRWMAPQFSV-UHFFFAOYSA-N	472.542	2.157	0	40	JEAB	
COC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O	9119594	BJHDRZOXOIJDQF-ZIAGYGMSSA-N	476.580	2.371	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C	12467462	NOHJGOHVYAWIMS-LJQANCHMSA-N	485.566	2.493	0	40	JEAB	
C[C@@H](NC(=O)Cn1c(=O)c(Br)c(N)n(C)c1=O)c1ccc(Cl)cc1Cl	12997384	MOKKYNQSOYJDDY-SSDOTTSWSA-N	450.120	2.076	0	40	JEAB	
O=C(CN1C(=O)N/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O)Nc1ccccc1	14010238	XFEBBDDVGZWDKG-STZFKDTASA-N	487.516	2.032	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCC(=O)Nc3ccnn3C(C)C)nc2c1	14184623	RIABRRKGSGFPAA-CYBMUJFWSA-N	459.528	2.072	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2ccc(F)cc2)c2c1CCC2	14521047	AYMLPYAMOGLRMU-UHFFFAOYSA-N	484.553	2.451	0	40	JEAB	
CCN(CC)C[C@H]1C(=O)N(CN(CC)CC)[C@@H]2[C@@H]1N(CN(CC)CC)C(=O)N2CN(CC)CC	18996891	PYZYMZQFTZNASK-ZLNRFVROSA-N	481.730	2.117	0	40	JEAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O	20481404	VDGGVWMGZNIOMY-UHFFFAOYSA-N	490.563	2.296	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	22432286	XZJJOUJANDTUBC-UHFFFAOYSA-N	469.585	2.095	0	40	JEAB	
COCCn1nnnc1[C@@H](C(C)C)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O	22928383	HRIJYIDPWINBAR-XMMPIXPASA-N	497.644	2.309	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1	23298786	AFBWNRKMMQMHQN-GOSISDBHSA-N	452.555	2.239	0	40	JEAB	
CN(C(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)[C@H]1CCS(=O)(=O)C1	25065634	HNLLLYFYWQPAJX-IBGZPJMESA-N	453.564	2.217	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)CC2)c1	25389883	FTVQSIAKDGAJEB-QHCPKHFHSA-N	456.568	2.034	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2[nH]c(=O)cc(C)c2c1	30952807	FQLRKZPLHDZAHA-UHFFFAOYSA-N	462.480	2.450	0	40	JEAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)N[C@@H](c2ccccc2)c2nccn2C)c1	32871704	NTHACCSQUZIFKM-QFIPXVFZSA-N	463.494	2.400	0	40	JEAB	
O=C(CN1CCN(c2ccc(F)cc2)CC1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1	57369553	XJQNTSBHQYJDSX-LJQANCHMSA-N	451.589	2.225	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	59418452	ZZCMTWACNGTZDZ-JAORQVBISA-N	465.531	2.211	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)n2)c(OC)c1	101270998	GUXGBPUKLIJWBU-ROUUACIJSA-N	452.402	2.386	0	40	JEAB	
CCOC(=O)c1[nH]c(COC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c(C(=O)OCC)c1C	102127529	RNVLSVLFESPRGC-GASCZTMLSA-N	462.499	2.285	0	40	JEAB	
O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C1=O	217615140	XPYPCAVHRVTFLO-MDVGQMFQSA-N	460.508	2.133	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223097498	SOPUQCKVAUFSKP-FQEVSTJZSA-N	471.579	2.473	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1	223883543	WPVSXFVIAYKKIO-UHFFFAOYSA-N	471.576	2.257	0	40	JEAB	
O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1cocn1	257246846	IWBWKKNFJPLXPV-AZOUXBGGSA-N	466.513	2.315	0	40	JEAB	
COc1ccc(C(=O)NS(=O)(=O)c2ccccc2Br)cc1N1CCOCC1	257307655	SZRWIEVXPIGCFZ-UHFFFAOYSA-N	455.330	2.413	0	40	JEAB	
CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3ccc(OCCN4CCCCC4)cc3)C2)ncn1	257337006	YQYSTNRIJUKZDZ-AREMUKBSSA-N	482.629	2.487	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1C	408626764	WSSXTJRBWBFSPB-MRXNPFEDSA-N	450.557	2.437	0	40	JEAB	
O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3213115	OYJSCUSNZDDEDO-UHFFFAOYSA-N	461.521	2.341	0	40	JEAB	
O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	3218212	BSPBJBPGEDJWOU-UHFFFAOYSA-N	491.422	2.320	0	40	JEAB	
O=C(N[C@H](Cc1ccccc1)C(=O)O)C1CCC(CNC(=O)[C@@H]2Cc3ccccc3CN2)CC1	8991130	JCCHNSQJGGOCAS-YVJUOPSFSA-N	463.578	2.436	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CSc3nnnn3C)[C@@H]2c2ccccc2)cc1	9227629	CHQQZHRGERJWJM-FQEVSTJZSA-N	472.596	2.233	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1	9245022	OUXYAYDZHFVHCW-KRWDZBQOSA-N	451.508	2.265	0	40	JEAB	
CCCCCn1c(=O)c2ccccc2n2c(CN3C(=O)C(=O)N(C4CCCC4)C3=O)nnc12	9440935	ZGNLLIGKHBUYIM-UHFFFAOYSA-N	450.499	2.468	0	40	JEAB	
COCCn1c(N)c(C(=O)CSc2nc3ccccc3n2-c2ccc(OC)cc2)c(=O)[nH]c1=O	9803703	YZWOHKSHVXKXSB-UHFFFAOYSA-N	481.534	2.088	0	40	JEAB	
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cccc(OC)c21	12469776	KPSOPHUYFRQNCD-DQRAZIAOSA-N	461.565	2.493	0	40	JEAB	
CC1CCN(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)CC1	13129551	SAORQNCDVGVRHM-UHFFFAOYSA-N	466.585	2.108	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3CCOC)C(C)C)cc2c1	13510438	GTAONZCTCYTIGA-OAQYLSRUSA-N	458.563	2.141	0	40	JEAB	
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1	14184276	JERXIAWSBQTJMO-HNNXBMFYSA-N	497.543	2.238	0	40	JEAB	
COc1cc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1	15280842	GMFMWRGLNNZGAO-UHFFFAOYSA-N	473.555	2.073	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc2c(c1)OCCO2	15892514	KVQPULBOOQMKOK-UHFFFAOYSA-N	480.564	2.218	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3cccc(Br)c3)CC2)cc1	17050863	MSNYTLJGXYDABF-UHFFFAOYSA-N	480.384	2.020	0	40	JEAB	
Cc1cc(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c(C)n1Cc1ccco1	17601166	TWBPLXWYIYNLIS-UHFFFAOYSA-N	490.516	2.277	0	40	JEAB	
c1cc2c(cc1CN1CCN(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)CC1)OCO2	19324461	RIJOZTIXMVGRIU-UHFFFAOYSA-N	452.555	2.037	0	40	JEAB	
O=C(NCCc1csc(-c2ccncc2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	19942527	SIXDPEQQIPVTBB-UHFFFAOYSA-N	458.565	2.199	0	40	JEAB	
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(CN2CCOCC2)cc1	22798682	NDTOUDVZNOQLJD-UHFFFAOYSA-N	452.555	2.004	0	40	JEAB	
O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3cccc(Br)c3)c2)C1	31773040	ZXXDMZZZHHXTEI-MRXNPFEDSA-N	494.410	2.211	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CCN2CCC(C(=O)Nc3ccccc3O)CC2)cc1	32870915	VNITXKPFWKNLHE-UHFFFAOYSA-N	474.583	2.322	0	40	JEAB	
O=C(Cn1nc2n(CCc3ccccc3)c(=O)c3ccccc3n2c1=O)Nc1ccc2c(c1)OCO2	35479985	KSHCUNCDIUBBHM-UHFFFAOYSA-N	483.484	2.421	0	40	JEAB	
Cc1cc(NC(=O)CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)no1	40034517	WFNDSEXNGPLACM-CQSZACIVSA-N	499.387	2.243	0	40	JEAB	
CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)C2CCN(S(C)(=O)=O)CC2)s1	70634909	CJSZQBXHNNVJKT-UHFFFAOYSA-N	499.640	2.278	0	40	JEAB	
COc1ccc(CNC(=O)CCCCn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1OC	85942203	DSZZBUXQSALZKL-UHFFFAOYSA-N	471.510	2.211	0	40	JEAB	biogenic
CSCC[C@@H]1NC(=O)c2cc(NC(=O)CCCn3nnc4ccccc4c3=O)ccc2NC1=O	96222149	NGOYNQGGWBCEAM-IBGZPJMESA-N	480.550	2.014	0	40	JEAB	biogenic
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223077324	AMLNAZBYHXSWGK-HXUWFJFHSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224545782	JIXQGWYZHMPFQL-HBMCJLEFSA-N	455.555	2.280	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N1CCN(c2ccccc2OC)CC1	224768223	LYZMWDXONWYUDC-UHFFFAOYSA-N	461.584	2.236	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NC[C@@H]1COc2ccccc2O1	225282171	RTPZIRDXOIWPHR-GOSISDBHSA-N	460.552	2.369	0	40	JEAB	
CN(c1cccc(F)c1)[C@H]1CC[C@@H](C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC[C@@H]1O	257220421	DKUKMDKRROLBCP-NQERJWCQSA-N	498.598	2.090	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)N2CCS/C2=C/c2cnc(SC)nc2OC)C1	260658836	SMXYRGXAMFYFBN-LERPTODRSA-N	458.631	2.143	0	40	JEAB	
CN(C)c1cc(N2CC[C@@](O)(CNCc3cccc(OCCN4CCCCC4)c3)C2)ncn1	585270620	AIFUILCHMJKOJH-RUZDIDTESA-N	454.619	2.138	0	40	JEAB	
CC(C)CC(=O)N1CCCN(C(=O)c2cnn3cc(CCO)cnc23)CCNCc2ccccc21	643557790	ZPMXEJYAHMDFAV-UHFFFAOYSA-N	478.597	2.279	0	40	JEAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cncnc2)CC(=O)N1	643559084	LEPBMZHVOMQDAW-IBGZPJMESA-N	473.961	2.316	0	40	JEAB	
CN(C)[C@@H]1CC[C@]2([C@@H](O)Cn3cccc(C(=O)O)c3=O)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	2037774362	SPDXLMAGXRWBGU-HPQXHOPGSA-N	470.566	2.084	0	40	JEAB	
COc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCC(=O)N3CCCC3)s2)CC1=O	8906754	POCSFTDKRYXXSX-CYBMUJFWSA-N	461.569	2.253	0	40	JEAB	
CCN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)[C@@H]1CCS(=O)(=O)C1	9252763	FRUKSEKPVHOTKF-RGFVMQALSA-N	474.604	2.487	0	40	JEAB	
Cc1cc2oc(=O)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)c(C)c2c2occ(C(C)(C)C)c12	9305271	CTHHEFNWRQAARW-HOTGVXAUSA-N	461.536	2.270	0	40	JEAB	
COc1ccc(N2C(SCc3nc4ccccc4c(=O)[nH]3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9411075	HGOQCDORUKXQNC-QZTJIDSGSA-N	456.549	2.207	0	40	JEAB	
Cc1ccnc(SCCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1	9518730	RAZBCMBUEBNZBL-UHFFFAOYSA-N	492.609	2.031	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)c(C)c1	9576958	XUJHKULUDJYNRP-FQEVSTJZSA-N	494.013	2.435	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)sc(C)c1C	9585287	GGSFDNHQYUGQTR-KRWDZBQOSA-N	494.591	2.410	0	40	JEAB	
O=C1N[C@@]2(CCCc3sccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	9949088	AJJPKDXPSAGTDR-UZUQRXQVSA-N	487.603	2.047	0	40	JEAB	
CCn1c(=O)c(=O)n(C[C@@H](O)COc2cccc3ccccc23)c2cc(S(=O)(=O)N(C)C)ccc21	12943831	PZBNXRBMLNALHO-GOSISDBHSA-N	497.573	2.027	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)NC(CC)(CC)C2=O)sc(C(C)=O)c1C	13063601	OQCQPZZRTVXHPF-UHFFFAOYSA-N	481.527	2.028	0	40	JEAB	
COC(=O)C1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	13669513	CIYBALBFVMXQCF-UHFFFAOYSA-N	476.551	2.311	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O	14245396	WCGUTRCDAXJCJW-YLEKAMJDSA-N	479.647	2.386	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1	14933079	FKFHBAWGPFPNBN-QGZVFWFLSA-N	478.571	2.121	0	40	JEAB	
COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1S(=O)(=O)N(C)C	18160183	MYOPZILEBPWEMB-UHFFFAOYSA-N	495.623	2.050	0	40	JEAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC	20016499	CHHACBYZJJQSKT-UHFFFAOYSA-N	478.567	2.438	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1	21704488	IETPFZSJJKWYCB-UHFFFAOYSA-N	473.580	2.159	0	40	JEAB	
O=C(Cn1nc2c(c1NC(=O)c1cc(=O)c3ccccc3o1)CSC2)NC[C@@H]1CCCO1	23139162	ZBOSGDPCNIOWLC-ZDUSSCGKSA-N	454.508	2.284	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)N2CCOCC2)cc1	23154609	RTMFVFGGPFQUMG-RKVCDUFXSA-N	486.613	2.322	0	40	JEAB	
CN1CCC2(CC1)NC(=O)N(CN1CCCN(Cc3ccc(C(F)(F)F)cc3)CC1)C2=O	23257108	CZKGYVBLHQDXNI-UHFFFAOYSA-N	453.509	2.187	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)Cn2c(=O)n(C)c3ccccc32)NC(=O)N[C@@H]1c1ccc(Cl)cc1	24118369	RYEKBDYVWXKMGZ-OAQYLSRUSA-N	498.923	2.408	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)C2)cc1	29882774	TYHPDHKNZQXVDW-QFIPXVFZSA-N	487.622	2.245	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)N2CCOCC2)cc1	34858954	RTMFVFGGPFQUMG-JJHGTGHCSA-N	486.613	2.322	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1	36213916	DUFQZHOKWWKJDN-AHQMPEJBSA-N	473.551	2.400	0	40	JEAB	
O=c1cc(CN2CCN(c3ncnc4c3cnn4-c3ccc(F)cc3)CC2)nc2sccn12	48374395	JZVKRIIFHACZJH-UHFFFAOYSA-N	462.514	2.346	0	40	JEAB	
Cc1ccc2cc(CN(Cc3nnnn3C[C@@H]3CCCO3)C[C@H]3CCCO3)c(=O)[nH]c2c1C	59471933	RNGLLZWWPIQIIC-RTWAWAEBSA-N	452.559	2.492	0	40	JEAB	
COc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(C)cc2)C3)CC1	97943645	WLGJDTAZBMYNMT-QFIPXVFZSA-N	461.522	2.465	0	40	JEAB	
COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](N)Cc1cc(F)c(F)cc1F)CC2	113286480	WIIAMRXFUJLYEF-JTQLQIEISA-N	464.366	2.408	0	40	JEAB	
COc1ccc(Cl)cc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1	197522719	BANQMQIEXCUQLQ-UHFFFAOYSA-N	465.959	2.268	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)c2ccccc2O1	222770048	MDTDJSZLNQYIFT-FQEVSTJZSA-N	462.524	2.028	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1	223102029	VMJITXYRYJYFOX-AWEZNQCLSA-N	460.512	2.225	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1OC	224970062	NGAZRAOIWOKKJC-UHFFFAOYSA-N	474.539	2.341	0	40	JEAB	
CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)[C@@](F)(Cc3ccccc3)NC(C)=O)CC2)n1	257289391	PYJXDTJJEAWFOS-XMMPIXPASA-N	455.534	2.069	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	260752604	YYFCICPPKZSGJS-UGKGYDQZSA-N	471.579	2.159	0	40	JEAB	
Cc1ccc(CC(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)cc1	2037946862	IRBMMRLUYIXTSI-BJKOFHAPSA-N	480.605	2.352	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C	3414370	WXHCUNKXNOUOLU-UHFFFAOYSA-N	495.985	2.389	0	40	JEAB	
CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)Nc1ccc(N(C)C)cc1	8708536	WNPGEXRFYTXOKA-YWZLYKJASA-N	472.567	2.386	0	40	JEAB	
O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	8825001	DUWZTVDSEWSDKR-INIZCTEOSA-N	457.478	2.317	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1	9190975	KUFZBJNJFHFBPA-GHTZIAJQSA-N	489.569	2.313	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1	9515725	VNTUDXVCLNHXFY-HNNXBMFYSA-N	493.607	2.219	0	40	JEAB	
O=C(OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)c1cc(O)nc2ccccc12	11460222	LJNNNHLDZBNURC-KRWDZBQOSA-N	454.504	2.313	0	40	JEAB	
CCN(CCc1ccncc1)S(=O)(=O)c1cc(N2CCCCS2(=O)=O)ccc1OC	11907638	HIVMAKUJJBHRHU-UHFFFAOYSA-N	453.586	2.274	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1	12753440	VSOHAGCOONYNPR-NRFANRHFSA-N	455.536	2.077	0	40	JEAB	
CC(C)C[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	12938376	JXFGAJQYILKCTE-HNNXBMFYSA-N	484.928	2.275	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)CC1)NCc1ccccc1	12972050	IEPYHXSIQCCINF-FQEVSTJZSA-N	454.596	2.061	0	40	JEAB	
COc1cc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc(OC)c1	13038735	NEVZHEUUWAPDJJ-CQSZACIVSA-N	469.510	2.316	0	40	JEAB	
COCCCN(C(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	14509538	UIGPEPZAEWEYJB-UHFFFAOYSA-N	466.538	2.314	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)CC1	15843135	OHDVMVZDJOWVJY-UHFFFAOYSA-N	457.552	2.360	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](CCSC)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	15957495	LMEDERUBZMRBBY-VKDGWMQASA-N	451.548	2.369	0	40	JEAB	biogenic
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(OC)cc1OC	17832047	MODXVILWUBGVSY-DHIUTWEWSA-N	496.564	2.241	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	20080107	LMFIHFHFMRULCF-QHCPKHFHSA-N	477.544	2.438	0	40	JEAB	
COc1cc2oc(=O)c(CC(=O)N3CCN(CCc4ccccn4)CC3)c(C)c2cc1OC	20426531	FCYUUYHGVAWANV-UHFFFAOYSA-N	451.523	2.443	0	40	JEAB	
Cc1cn2c3c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n(C)c3nc2n1CCN1CCOCC1	20624094	UGJQOQDELZDZDO-UHFFFAOYSA-N	491.379	2.145	0	40	JEAB	
CCn1c(COC(=O)[C@@H](C)NC(=O)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21	23055160	DECLLDQBXBTYSV-OAHLLOKOSA-N	458.540	2.168	0	40	JEAB	
Cc1sc2ncn(NC(=O)CSc3nnc(NC[C@H]4CCCO4)s3)c(=O)c2c1C	24506992	LRSITCLKKHWPDW-LLVKDONJSA-N	452.587	2.380	0	40	JEAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1	28247982	BXZXRTQFJYIXMJ-UHFFFAOYSA-N	455.539	2.468	0	40	JEAB	
O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	32707884	XVZUYOIIBBTRCE-UHFFFAOYSA-N	494.986	2.272	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4CC)c(=O)c3s2)C1	33141205	OLIFULNSACVSBS-MRXNPFEDSA-N	468.583	2.407	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1)N1CCOCC1	35311620	AJUPMSXNXABXRM-IBGZPJMESA-N	450.582	2.276	0	40	JEAB	
CN(C)C(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1	36360946	ANVNYZMALCNECK-HSZRJFAPSA-N	463.538	2.252	0	40	JEAB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H](N3CCc4c([nH]c5ccc(OC)cc45)C3)C2=O)c1	38830241	WKYNXIYFBSXZKK-QFIPXVFZSA-N	491.500	2.440	0	40	JEAB	
Cc1nc(-c2ccccc2)n(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c1CCO	67300315	DKTIDADNOUJVDK-UHFFFAOYSA-N	450.514	2.241	0	40	JEAB	
CC(C)n1cnc([C@@H]2CN(S(C)(=O)=O)c3ccc(C(=O)NCCc4cccnc4)cc32)n1	96156449	USWZNTLNQRKXDT-LJQANCHMSA-N	454.556	2.138	0	40	JEAB	
COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1	96222566	AGHRKOAAIHMAMB-FQEVSTJZSA-N	467.522	2.150	0	40	JEAB	biogenic
CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(S(N)(=O)=O)ccc21	100877436	DMWMSOLRZKLILD-UZYVYHOESA-N	498.380	2.417	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3c(O)occ(CN4CCCCCC4)c3=O)CC2)cc1	101372860	RQUDXYVKICQGLJ-UHFFFAOYSA-N	491.610	2.237	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222935917	VUMFIQSKVVFJLB-SFHVURJKSA-N	461.584	2.010	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223408955	AFVNCHOFIHCKBC-HXUWFJFHSA-N	487.578	2.173	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224108860	CQBOAOHHJBVLPQ-HXUWFJFHSA-N	491.610	2.413	0	40	JEAB	
Cc1nccn1Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224498735	SIHICWYOENHXJX-UHFFFAOYSA-N	484.578	2.070	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)s1	224830123	WVBAGEGYNACFJG-GFCCVEGCSA-N	458.587	2.213	0	40	JEAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)C1CCC1)CC2=O)N1CCOCC1	253400069	KLOJXKXHEWSVRL-HUPNXSAXSA-N	495.620	2.478	0	40	JEAB	
CNC(=O)Cc1nc2ccccc2n1CC(=O)N1CCO[C@@H](c2cccc(Nc3cc(C)n[nH]3)n2)C1	257247453	IZCIROGEYNTKMV-HXUWFJFHSA-N	488.552	2.095	0	40	JEAB	
CC(=O)N[C@@H]1CO[C@@H]2CCCN(Cc3ccc(OCCCN4CCCC4=O)cc3)[C@@H]2C[C@@]1(C)O	257308427	TWQYBFIPBXOUNW-PMHJDTQVSA-N	473.614	2.087	0	40	JEAB	
Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@H](C)O)CC3=O)cc2)c(C)c1	408615618	RGVYQFMUHZVFEX-OALUTQOASA-N	453.539	2.479	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)cc2)cc1OC	409193027	AHHYSIVKNPWRNM-UHFFFAOYSA-N	485.562	2.315	0	40	JEAB	
O=C(O)CCCCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1	575423445	QFCLNMXIQRHSFD-CQSZACIVSA-N	468.391	2.272	0	40	JEAB	
CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)N3CCOCC3)C[C@H]2NC(=O)Nc2ccc(F)cc2)[nH]1	2332241865	VRMJAHYMWOJRDY-ONCXSQPRSA-N	459.522	2.186	0	40	JEAB	
COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c1	2723530	YXEYZLMNCILQNL-UHFFFAOYSA-N	474.495	2.027	0	40	JEAB	
CNC(=O)NC(=O)[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1	3558018	SVFBEFPMEYLKQH-LJQANCHMSA-N	471.491	2.112	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1	4177496	VZHRTQHKTWDVKI-UHFFFAOYSA-N	495.623	2.262	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1Cl	6461686	KNDMRRHXZHFMAJ-LAFOYAEKSA-N	479.945	2.408	0	40	JEAB	
COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)c1	8442189	OVJLVJBKBZTBJG-UHFFFAOYSA-N	455.496	2.434	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)N3CCCC3)CC2)cc1	9134374	WDPNLVNYBAXUOB-NRFANRHFSA-N	465.616	2.249	0	40	JEAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccccc1F	9444235	JWJGGSNOMDGYOC-CQSZACIVSA-N	466.487	2.226	0	40	JEAB	
Cc1cccc(-n2c(C)nnc2SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1	9589460	VEXJVEZNSYBMHD-UHFFFAOYSA-N	491.577	2.120	0	40	JEAB	
CN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9689720	HTXRVIPXEXPGEV-SFHVURJKSA-N	457.581	2.126	0	40	JEAB	
COc1ccccc1N(CC(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1	9954698	JRTBWZDIZTWLKN-UHFFFAOYSA-N	483.546	2.468	0	40	JEAB	
CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2cc3c(cc2s1)OCCO3	11752160	CBTUHTBLMLBAIM-AWEZNQCLSA-N	475.548	2.239	0	40	JEAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1N	12473864	KPANFNWENXWFEO-FXAWDEMLSA-N	495.561	2.213	0	40	JEAB	
Cc1ccc(NC(=O)CCNS(=O)(=O)/C=C/c2ccccc2)cc1S(=O)(=O)N(C)C	12681966	FCAALFAIEIGIGL-WYMLVPIESA-N	451.570	2.164	0	40	JEAB	
CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc21	12871315	XWAMDGWVEVTGTG-UHFFFAOYSA-N	476.986	2.400	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1	13009182	FHSBMHPFSMHPGT-CQSZACIVSA-N	451.508	2.476	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3nc(CN4CCCC4=O)oc3=S)CC2)c(C)c1	13073615	VVRAYAALKPTLDX-UHFFFAOYSA-N	479.628	2.217	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508278	XPWYTJOYEXRELP-AUSIDOKSSA-N	469.517	2.082	0	40	JEAB	
CCOc1ccccc1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1	13648543	KTILAUKRNSDSHA-UHFFFAOYSA-N	462.568	2.477	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccccc1Cl	13723987	QFEFIEPIHLHSKX-LBPRGKRZSA-N	458.945	2.140	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1	13960888	SKSZAFMKOOYQOG-QFIPXVFZSA-N	489.569	2.288	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C	14242118	WRBMROQTMBCMEA-KBPBESRZSA-N	477.514	2.188	0	40	JEAB	
C[C@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	14244013	BRLDEIAYZAULJJ-RCDICMHDSA-N	489.575	2.436	0	40	JEAB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)n1	16752722	VKWUHCPFJGABLW-CYBMUJFWSA-N	478.379	2.016	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccccc2)c1	16890548	OYZDXNBPXHPUQL-UHFFFAOYSA-N	467.551	2.381	0	40	JEAB	
Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccc(F)cc2)c1	17026639	GCLRQSDJKNZJLX-UHFFFAOYSA-N	494.552	2.399	0	40	JEAB	
O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(C/C=C/c2ccccc2)CC1	20737769	PKNSMEYNPVFDCL-XBGMYJNYSA-N	476.533	2.083	0	40	JEAB	
O=C(COC(=O)c1cncn1-c1ccc(F)cc1)NCC(=O)Nc1ccc(F)c(F)c1F	21509982	VZYYBQPYKHDOEJ-UHFFFAOYSA-N	450.348	2.340	0	40	JEAB	
Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(CCN3CCCC3)CC2)cc1	22924321	UCABLWNRKKNBPH-UHFFFAOYSA-N	456.616	2.005	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCNC(=O)c2ccccc2Cl)NC(=O)N[C@@H]1c1ccco1	24002463	CPQLSZNCRWEYKI-LJQANCHMSA-N	475.885	2.467	0	40	JEAB	
Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2cc(=O)n1CCc1ccc(S(N)(=O)=O)cc1	30822908	HECYMGBJJHIHAI-UHFFFAOYSA-N	481.559	2.289	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1	30943117	YPJZWSPKKKIMIE-SFHVURJKSA-N	484.914	2.310	0	40	JEAB	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	36033792	UNBYXIODLHBJIW-GGAORHGYSA-N	491.635	2.013	0	40	JEAB	
C[C@@]1(c2ccc(NC(=O)C[C@H](NC(N)=O)c3cccc(Br)c3)cc2)NC(=O)NC1=O	36392789	HBSWBGVZRLELLA-YWZLYKJASA-N	474.315	2.242	0	40	JEAB	
C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	53517438	CZJNVGLFYOSNRH-MRXNPFEDSA-N	483.594	2.069	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4cccnc4)CC3)O2)cc1	96036713	RFZRSSSXJQELHA-NRFANRHFSA-N	461.522	2.133	0	40	JEAB	
CSCC[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn12	96222433	MBRVZXKATXUSBT-IRXDYDNUSA-N	452.540	2.171	0	40	JEAB	biogenic
CCOC(=O)/C=c1\s/c(=C/c2cc(OC)cc(OC)c2)c(=O)n1Cc1cc(C(C)=O)ccc1OC	96794360	DQIGWYSNKWQUJX-VVJMAFDXSA-N	497.569	2.359	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](CN3CCOCC3)c3ccccc3)C2)cc1	103340198	PWHIPNORGBCEJD-ZJSXRUAMSA-N	487.622	2.286	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]1[C@H]1C[C@@H]2[C@@H]2C(=O)N(CC(=O)O)C(=O)[C@@H]12	169683300	FBFLAKLJZPCBTA-LYSSHEKSSA-N	456.545	2.303	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222513570	IEXKVPOSVBMYGY-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)s1	224666548	WYJQYHZNEXDSJS-UHFFFAOYSA-N	458.587	2.322	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225405734	RFCASZNOTVGPKZ-AWEZNQCLSA-N	463.943	2.038	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2C)cc1	226818545	XJRWMHIBHCOLLJ-UHFFFAOYSA-N	483.550	2.200	0	40	JEAB	
CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H](NCc2cccc(OCCN3CCCCC3)c2)[C@H](O)C1	257277130	NWOCYXYOJHGIFR-YMPZKCBVSA-N	463.619	2.372	0	40	JEAB	
O=C(CN1CCO[C@@]2(CC=CCc3ccccc3OCCNC2=O)C1)NCCc1ccccc1	2037884980	NGHFIOKHYXLISL-MHZLTWQESA-N	463.578	2.114	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c1C	3420589	LVTMRHJMGNAKFT-KGLIPLIRSA-N	475.523	2.050	0	40	JEAB	
CCCCN(C(=O)COC(=O)c1c(F)cccc1Cl)c1c(N)n(CCC)c(=O)[nH]c1=O	3535145	UZKQKGOOXIBAPV-UHFFFAOYSA-N	454.886	2.311	0	40	JEAB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)n1	8868501	ZBUWNXAKKFSIIE-OAHLLOKOSA-N	489.978	2.282	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cc1	9284101	HORPBFPBADRRIA-UHFFFAOYSA-N	488.522	2.053	0	40	JEAB	
COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	9303060	PCUFMVLAYGSWDU-FUHWJXTLSA-N	477.558	2.056	0	40	JEAB	
COc1ccccc1-c1nc(SCC(=O)NCCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1	9517553	DSMLMRKIDYJRSE-UHFFFAOYSA-N	491.573	2.154	0	40	JEAB	
O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(N2CCCC2)n1Cc1ccco1	11429785	ARYYRBUZVMRNBV-UHFFFAOYSA-N	459.553	2.456	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c2ccccc2)cc1F	11497965	AYZZAFCZONUGPZ-YFPIXMDGSA-N	454.545	2.466	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	12795611	XFDOXGJXUUQZMG-BBWFWOEESA-N	478.571	2.446	0	40	JEAB	
COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1	12875159	WWPGKUVJNZMLOJ-UHFFFAOYSA-N	475.523	2.311	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N[C@H](C)C(=O)O	12884886	WPMOEVMARARLFO-UYILYCRRSA-N	488.544	2.368	0	40	JEAB	biogenic
O=C(N1CCOCC1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1	13083586	RELFHICDPKKVCQ-OAHLLOKOSA-N	457.922	2.260	0	40	JEAB	
C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	13117638	DQGORLVTBOHDNQ-PKOBYXMFSA-N	487.004	2.412	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503329	OYBWUKVSCXBGPO-XUZZJYLKSA-N	487.622	2.314	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)NC4(CCCCC4)C3=O)CC2)c(C)c1	14231136	ANKQFBOAGSEDQT-UHFFFAOYSA-N	490.626	2.090	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	14795440	QHNVBLZSLUZFRI-INIZCTEOSA-N	483.587	2.424	0	40	JEAB	
CCCCN(C(=O)c1nn(-c2ccccc2F)c(C)cc1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O	15586402	YJPRIHYGWVRRLA-UHFFFAOYSA-N	484.532	2.359	0	40	JEAB	
CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCCC2)cc1	17315144	LWUBKGRGVPSVAN-UHFFFAOYSA-N	484.582	2.174	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc(Br)ccc1-n1cnnn1	20729085	ZKNXNPHLZMABRW-UHFFFAOYSA-N	457.288	2.150	0	40	JEAB	
COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1F)C(=O)OC	20739348	PTOCJSGJTNVROR-MAUKXSAKSA-N	497.321	2.463	0	40	JEAB	
Cc1occc1-c1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)o1	21146138	QYJFSQYTHWUVQV-UHFFFAOYSA-N	453.480	2.104	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(C)Cc1ccccc1C	22239895	PFLJBYYYPQZFMK-UHFFFAOYSA-N	472.538	2.390	0	40	JEAB	
CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	23866546	OMEMGKWPSGCDLQ-UHFFFAOYSA-N	459.616	2.285	0	40	JEAB	
CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1	23893015	DWVVWCBYLAGJGH-UHFFFAOYSA-N	474.583	2.307	0	40	JEAB	
Cc1nc(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c2c(C)c(C)sc2n1	23989966	PXRQYRKTTLNJLR-HNNXBMFYSA-N	454.643	2.040	0	40	JEAB	
CCNC(=O)NC(=O)[C@H](Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	33040247	XPHFGTVORRXDGP-HXUWFJFHSA-N	460.556	2.015	0	40	JEAB	
COC(=O)c1sccc1NC(=O)Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O	35506079	KHNLZGQWSLWJDH-UHFFFAOYSA-N	452.448	2.379	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2CCc2ccccc2)n(C)c1=O	57120879	FHJLBFUPEMLBBY-UHFFFAOYSA-N	476.556	2.138	0	40	JEAB	
Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC[C@H]5CCCO5)CC4)c3CO2)cc1	97161429	XBYJZMZWNSVBLS-TZIWHRDSSA-N	453.543	2.005	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223786802	LKUGGXKYROHPNB-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225472759	NCMTYIUVEHTBGF-QGZVFWFLSA-N	457.552	2.163	0	40	JEAB	
Cc1c(NC(=O)CN2CCO[C@@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)cnn1C	257344801	ZYRZUSKBPPAISX-OAQYLSRUSA-N	460.485	2.363	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3c(OC)cccc3OC)C2)c1	260749413	VEWQRIWYWMKMGL-INIZCTEOSA-N	478.567	2.438	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260853963	CQJCKAZCMCMZEP-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)c1	408614790	ICFKMWDMIZSTJH-LJQANCHMSA-N	450.539	2.049	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1	408656637	FZAUBZJZZFDPRB-QGZVFWFLSA-N	466.446	2.044	0	40	JEAB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	409197613	KECJDRAJZBWDSU-UHFFFAOYSA-N	489.594	2.073	0	40	JEAB	
O=C(Cc1c[nH]c2ccccc12)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	2660384	ANGKYJPRJXORDT-UHFFFAOYSA-N	475.954	2.440	0	40	JEAB	
CC(C)[C@@H]1N(C(=O)CSc2nnnn2-c2ccccc2)CCN1S(=O)(=O)c1ccccc1	2733824	CCTXMJVCXNMBFR-HXUWFJFHSA-N	472.596	2.270	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c1C	3420595	LVTMRHJMGNAKFT-KBPBESRZSA-N	475.523	2.050	0	40	JEAB	
O=C(CSc1nnnn1Cc1ccccc1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	9253315	PLOFIYXLQQOXQF-UHFFFAOYSA-N	499.556	2.340	0	40	JEAB	
COc1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC	9956548	HOQAFHQTOGTILT-UHFFFAOYSA-N	462.568	2.487	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2cccc(O)c2)n2nnnc2N1	10232029	VQUOEVIFAYPYRE-INIZCTEOSA-N	456.256	2.466	0	40	JEAB	
C[C@@H](OC(=O)c1cccc(OC(F)F)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	11462767	MUBCLBQLEXENMI-CQSZACIVSA-N	484.477	2.493	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1	11859335	GYLIQYKXSQSELB-UHFFFAOYSA-N	477.608	2.189	0	40	JEAB	
C[C@@H]1Oc2c(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cccc2[C@@H]1C	13165299	SDCBWARLNNRZDJ-CVEARBPZSA-N	458.536	2.489	0	40	JEAB	
COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(O)cc1	13501935	YHQPIKVXTQMZEJ-RXVVDRJESA-N	490.582	2.079	0	40	JEAB	
CC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(OC)cc1	13502874	VVZMJOBDXBKZNC-IRLDBZIGSA-N	489.594	2.081	0	40	JEAB	
COCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1	13507193	NQNQZYMMVRZZKR-QHCPKHFHSA-N	487.553	2.302	0	40	JEAB	
CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	13845077	XNIYGUXMMHNFBJ-UHFFFAOYSA-N	479.566	2.400	0	40	JEAB	
O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1	14083803	PCPLNIDWIOINNB-FQEVSTJZSA-N	457.552	2.201	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc2c(c1)OCO2	14398224	JCPZQXNDCYWTIU-KRWDZBQOSA-N	489.550	2.119	0	40	JEAB	
CCOC(=O)[C@](NC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)(OCC)C(F)(F)F	19707728	JWMCPMIAPFMLDT-IBGZPJMESA-N	461.437	2.101	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	20451010	OOBIVDXXAAEKIE-UHFFFAOYSA-N	491.635	2.068	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1	22247806	HFCOPIVWWMCBAK-JOCHJYFZSA-N	456.568	2.378	0	40	JEAB	
O=C(CSc1nc(O)cc(CC(=O)NCc2cccs2)n1)NCc1ccc2c(c1)OCO2	23145296	ACSNLBIMBDXJAZ-UHFFFAOYSA-N	472.548	2.240	0	40	JEAB	
CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)cc1	23265293	UAGHUENPUPEILO-AWEZNQCLSA-N	464.478	2.049	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1c(F)cccc1F	25702393	ODBIPQNCTNFVJB-UHFFFAOYSA-N	466.437	2.340	0	40	JEAB	
CN(C)C(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1	32664790	CDDXGIBGRQMSIT-UHFFFAOYSA-N	471.004	2.048	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC	67689746	MDALUFZVQKYRJJ-JOCHJYFZSA-N	482.537	2.307	0	40	JEAB	
O=C1CO[C@H](c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)[C@@H](CO)N1C1CCOCC1	72321537	XQFPWCYIOFSRPN-FYYLOGMGSA-N	460.552	2.068	0	40	JEAB	biogenic,in-vitro
CSCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccncc1	95471248	DGAIUXCWKKCZSH-PZJWPPBQSA-N	490.651	2.037	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)N(C)CC(=O)NC3CC3)C2=O)ccc1OC(F)F	96931157	YAGWLGAIRQYRDF-MHWRWJLKSA-N	498.508	2.253	0	40	JEAB	
COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1	100902342	QANWBKGCGYSKST-QZTJIDSGSA-N	460.490	2.317	0	40	JEAB	
O=C1[C@H]2C[C@@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1ccccc1Cl	100930654	XYYVIVUIIOFNDY-BBWFWOEESA-N	450.882	2.347	0	40	JEAB	
CCCOc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1	224569174	LJVACRICLQSUBA-UHFFFAOYSA-N	475.611	2.390	0	40	JEAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225363936	HCQMNJHAPUQNGB-IRXDYDNUSA-N	487.578	2.172	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(C)(=O)=O)c1	225848584	BAZOZZAHSZHTAH-UHFFFAOYSA-N	462.568	2.334	0	40	JEAB	
CCN(CC)C(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC	408700202	BTAUJFJZTAMFOP-UHFFFAOYSA-N	475.567	2.450	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	408702226	AIKABVKTZABHCC-UHFFFAOYSA-N	491.566	2.367	0	40	JEAB	
O[C@@]1(COc2cccc(F)c2)COCCN(Cc2ccc(OCCN3CCOCC3)cc2)C1	585274524	ZPYULACUMAFAFP-RUZDIDTESA-N	460.546	2.179	0	40	JEAB	
COc1cc(S(=O)(=O)N(Cc2cccnc2)Cc2cccc(OC)c2OC)ccc1-n1cnnn1	934206	DNUZZTKATVBDDO-UHFFFAOYSA-N	496.549	2.474	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccc(F)cc1	1876684	XDVAIGXFBBJOII-IBGZPJMESA-N	482.777	2.458	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(=O)O)N[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1	2132248	XCSBOTNCFSCJRX-NRGSMNHXSA-N	497.935	2.442	0	40	JEAB	biogenic
O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccccc1OC(F)F	3283863	MRMRFYUCSWVVRG-UHFFFAOYSA-N	488.440	2.244	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1	4399786	YPKUICDFIRFMSC-LJQANCHMSA-N	485.566	2.493	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)cc1S(=O)(=O)N1CCOCC1	9120731	PHWPGWZTMKFDIO-UHFFFAOYSA-N	497.986	2.372	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2	9191838	ZRLOPWWEHVBAGD-UHFFFAOYSA-N	468.553	2.442	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O	9205185	FFXZEIMCJSNAGQ-BOPFTXTBSA-N	481.563	2.311	0	40	JEAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	9367461	WULAHTPFBSHBFA-UHFFFAOYSA-N	460.493	2.041	0	40	JEAB	
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9579755	FRLSZVOCBIMRNW-UHFFFAOYSA-N	455.492	2.108	0	40	JEAB	
COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NC[C@@H]4CCCO4)nnc23)c1	9616896	BCTUVDOWTZXJHE-KRWDZBQOSA-N	465.535	2.429	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)cc1	9707656	FHXBVCWBFCPQHP-UHFFFAOYSA-N	478.552	2.423	0	40	JEAB	
O=C([C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc2O1)N1CCOCC1	9744402	WGYLSOFKOGNNAK-QHCPKHFHSA-N	499.589	2.128	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)CC2)cc1	9744456	JNUVFPARSZBGAZ-SFHVURJKSA-N	456.568	2.065	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9744709	NHITZUOIJAMPHB-IBGZPJMESA-N	479.624	2.389	0	40	JEAB	
Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2c1C	11726483	XWWCGCHATRMXBT-UHFFFAOYSA-N	469.563	2.138	0	40	JEAB	
O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	13164240	ZMZVMNAZSVHUOF-UHFFFAOYSA-N	465.897	2.143	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2cc3ccccc3nc2C2=NC(=O)[C@@](C)(C(C)C)N2)CC1	13690551	CDDCNNCCLJJNKK-XMMPIXPASA-N	451.527	2.440	0	40	JEAB	
CCOC(=O)C1=C(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)NC(=O)N[C@@H]1CC	14139921	WBRUBTDXYSQVMS-GOSISDBHSA-N	462.506	2.391	0	40	JEAB	
CNC(=O)c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1	14230083	KPAPSDVIQZDXOI-UHFFFAOYSA-N	471.579	2.308	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1	15280839	BEKSXJVUJFKHRW-UHFFFAOYSA-N	470.555	2.014	0	40	JEAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(C(=O)OC)c1	16189955	WPCWYYBYICBPLL-UHFFFAOYSA-N	490.534	2.452	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCN(C)CC3)c12	16993137	FXQPRHYKAZPYPM-OAHLLOKOSA-N	459.597	2.215	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2)CC1	20082148	DAIBOCKBCRHRON-QHCPKHFHSA-N	459.554	2.381	0	40	JEAB	
COCCCN1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	20760256	KCYWLJXGKNZHBW-FYBXHKAZSA-N	458.518	2.168	0	40	JEAB	
O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	22024160	PXSBYFNOBXWKBJ-UHFFFAOYSA-N	498.586	2.281	0	40	JEAB	
C[C@@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	23601735	WYSPTXWFJVYELR-CYBMUJFWSA-N	494.574	2.080	0	40	JEAB	
COc1cc2nc(CN3CCOCC3)n([C@@H](C)C(=O)NCc3cccs3)c(=O)c2cc1OC	24573549	BCHFVGUBJHQPIB-HNNXBMFYSA-N	472.567	2.185	0	40	JEAB	
CS(=O)(=O)CC[C@H]1NC(=O)N(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)C1=O	24841234	AITMGXSDTGVLOI-SJLPKXTDSA-N	473.576	2.222	0	40	JEAB	
CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)cc1	25234025	MUFLEPKEJZGNEY-CTNGQTDRSA-N	489.613	2.309	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCC[C@H]1c1cccs1)c(=O)n2Cc1ccccc1	25406976	ABCVJLLVEHGXKA-IBGZPJMESA-N	493.589	2.480	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O	30758401	KAJOYIFJMVCAGM-HNNXBMFYSA-N	469.585	2.175	0	40	JEAB	
CCCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)c1	32754620	MDDHVNVPKMHODQ-UHFFFAOYSA-N	488.609	2.031	0	40	JEAB	
O=C(c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ccccn2)CC1	33325408	PETTXZXYGPNHDF-INIZCTEOSA-N	457.581	2.329	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1	36596818	BIQGOBCGKAQJBD-PMACEKPBSA-N	450.944	2.242	0	40	JEAB	
C[C@H](CNC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(C)CC1	41155052	UEJJUHNHGYGCNC-CQSZACIVSA-N	470.389	2.241	0	40	JEAB	
COc1ccccc1NC(=O)N1CCC(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)CC1	43943764	WPABQHHADIMGJY-UHFFFAOYSA-N	468.510	2.100	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)c2ccc(S(C)(=O)=O)cc2)ccc1OC	48279322	LJQGIHVXAFYPAE-UHFFFAOYSA-N	454.570	2.406	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1cccs1	98086662	ZDQQISSRDBEIMG-QMJOVRGKSA-N	454.529	2.256	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222857535	TUEFERYLXSVOBG-IBGZPJMESA-N	490.626	2.088	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccccc2-n2ccnc2C)cc1N1C(=O)CCC1=O	223922688	ZDGLVCPYFOCNQL-UHFFFAOYSA-N	454.508	2.321	0	40	JEAB	
COc1ccc(CCNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	224357366	CIEGSPZCIOJCDK-UHFFFAOYSA-N	462.568	2.016	0	40	JEAB	
CC[C@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224476216	LFBAJEROLQUWBH-QFIPXVFZSA-N	478.567	2.069	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224649688	VCPYLSPUPHIKMK-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSC1CCCC1	224689116	YQVFKNYJBPIXPG-UHFFFAOYSA-N	456.630	2.441	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCC(N)=O)N[C@@]23C(=O)Nc2ccc(Cl)cc23)c1	230028091	QUHJTUQGXNKLPX-PPWXJAPKSA-N	472.929	2.387	0	40	JEAB	
CCOCCCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245229691	DBYRJUVDNRHPKZ-YUHFHHBVSA-N	475.630	2.173	0	40	JEAB	
CN(C)c1cccc(OCC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)c1	585285499	KYEHRITYTNLZQV-QHCPKHFHSA-N	461.946	2.337	0	40	JEAB	
COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604404301	BUJLQDJIJKJAER-INIZCTEOSA-N	457.483	2.246	0	40	JEAB	biogenic
COc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1	934200	SJWYAHWENOTABD-GOSISDBHSA-N	459.528	2.049	0	40	JEAB	
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OCC(=O)O	6073728	KBBGPRDVHUWBLB-RMCGQVEASA-N	457.479	2.017	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)NCc1cccs1)n2C	8825260	KJTGJNIYRDTMIA-UHFFFAOYSA-N	492.623	2.458	0	40	JEAB	
COc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccccc1	9322158	IGFGJRMAMYGFPC-RIYZIHGNSA-N	493.257	2.498	0	40	JEAB	
COCCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)nc2ccccc21	9492394	QVFHQQLYFXSLDB-QFIPXVFZSA-N	453.524	2.273	0	40	JEAB	
Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCNC(=O)C3)c2)c1	9672316	VKNGBUVNBVQWGQ-UHFFFAOYSA-N	452.330	2.130	0	40	JEAB	
C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12867472	BNRNLYDIPZYOPK-OAHLLOKOSA-N	475.596	2.184	0	40	JEAB	
Cc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	12892056	SXPCDPOSDZZPEX-UXHICEINSA-N	467.499	2.331	0	40	JEAB	biogenic
C[C@@H](Sc1nncn1Cc1ccco1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12974915	CCPWGELGIQIIPS-OAHLLOKOSA-N	477.568	2.060	0	40	JEAB	
Cc1ccc(C)c(OCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	13112481	JEFLGPJODWOPNV-UHFFFAOYSA-N	460.552	2.377	0	40	JEAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1OC	13679528	JRYGGHPPVIKGIV-UHFFFAOYSA-N	452.485	2.050	0	40	JEAB	
CCOC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1	16549936	MAJRHBYOEUJKPR-UHFFFAOYSA-N	454.526	2.448	0	40	JEAB	
COc1cccc([C@H](NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2nccn2C)c1	17522263	GUOLJCOYRRPVQI-NRFANRHFSA-N	490.607	2.281	0	40	JEAB	
COCCn1nnnc1CN(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	19594172	NAOLZABIHWLKPV-UHFFFAOYSA-N	492.536	2.143	0	40	JEAB	
C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)Nc2cccc(F)c2)CC1	22789303	WGBYNNAIXWYLJQ-AWEZNQCLSA-N	473.574	2.058	0	40	JEAB	
CCOc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCc3ccc(OC)c(OC)c3)C2=O)cc1	23819154	PCBRBJKNCKUWSD-XMMPIXPASA-N	455.511	2.228	0	40	JEAB	
O=C1C(=O)N(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)N1CCc1cccs1	23845660	VLUURRUJLFLGQV-UHFFFAOYSA-N	467.473	2.275	0	40	JEAB	
CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	23956281	WIMCWPJXECMLTP-UHFFFAOYSA-N	490.564	2.286	0	40	JEAB	
C[C@@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	24766440	KZIMMYJDUSAUBE-MRVPVSSYSA-N	453.546	2.145	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1	40160379	UWVCFVSQAAKPEK-RXVVDRJESA-N	451.614	2.097	0	40	JEAB	
CN(C)[C@H](CNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br)Cc1ccccc1	48326155	BJKOIMXLOQLZHN-HNNXBMFYSA-N	475.430	2.304	0	40	JEAB	
COC(=O)c1sc(Cl)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	49544851	AGRVTPFQUMXDNI-UHFFFAOYSA-N	458.945	2.423	0	40	JEAB	
COc1ccc(C(=O)N2CCN(CN3C(=O)N[C@](c4ccccc4)(C(F)(F)F)C3=O)CC2)cc1	62630662	UGSVQJWIHXLUKE-QFIPXVFZSA-N	476.455	2.420	0	40	JEAB	
COc1ccccc1C(=O)/C=c1/s/c(=C/c2ccsc2)c(=O)n1CC(=O)N1CCCCC1	96920429	OJJNBMQMRARHNE-WFTGYDCDSA-N	468.600	2.485	0	40	JEAB	
COC(=O)C1=NN(c2ccccc2OC)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	100909500	FWPHJCTZBHWGFM-RDJZCZTQSA-N	458.268	2.365	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1	103126016	WPAUTAIOICUDKJ-LJIFUJIGSA-N	469.563	2.442	0	40	JEAB	
COc1ccc(N[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2=O)cc1S(=O)(=O)N1CCOCC1	103231295	MEGBVTMJKDYSBJ-QGZVFWFLSA-N	493.969	2.422	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1	223891994	HMIDYTZQJNEBQO-INIZCTEOSA-N	498.652	2.416	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225019533	PJPQMBRBXVTJGF-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C	225059236	MAXLQVWTFMJOOU-UHFFFAOYSA-N	460.581	2.097	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)C[C@@H](NS(C)(=O)=O)c2ccc(Cl)cc2)c2ccccc2O1	225948713	JEZZGOBYPVLJET-CRAIPNDOSA-N	452.916	2.288	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C	245284006	PPJOZKCSELEFGR-VROUVPMXSA-N	494.610	2.484	0	40	JEAB	
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1	408618360	JZRBMAYBUSGWDW-UHFFFAOYSA-N	451.976	2.374	0	40	JEAB	
Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2)CC1=O	408668570	MCOKULRPUXFEHV-AWEZNQCLSA-N	474.311	2.433	0	40	JEAB	
CN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	575424945	WGWSQOXQCDWEKS-GFCCVEGCSA-N	461.197	2.409	0	40	JEAB	
O=C(N[C@H](c1ccccc1)c1nn[nH]n1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	622612215	RQORRCFKMPDGSU-JOCHJYFZSA-N	474.546	2.466	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1	2366921	CIIYRACGQBLOLA-UHFFFAOYSA-N	470.536	2.360	0	40	JEAB	
COc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)c1	9095598	OYLOSOVSPHSIPS-JXFKEZNVSA-N	473.551	2.144	0	40	JEAB	
COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)ccc23)cc1	9410685	KLBXCJLQSZUANU-MRXNPFEDSA-N	457.504	2.493	0	40	JEAB	biogenic
CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9578541	LIKIRNKYNOWPIC-OFVILXPXSA-N	483.590	2.368	0	40	JEAB	
CCN1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)C(=O)C1=O	9599715	WHJPYNHEOMIAAM-KRWDZBQOSA-N	470.551	2.134	0	40	JEAB	
O=S(=O)(c1cc(F)ccc1F)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1	9708521	OVEFVEHXNNFUJO-UHFFFAOYSA-N	464.537	2.228	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	9986540	ZLCMPORBNLATRL-VXKWHMMOSA-N	469.513	2.091	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1	12230391	NOFONUWXDJRIIM-SFHVURJKSA-N	488.591	2.207	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1cccs1	12720193	VPVWWDJEZHTYND-SGTLLEGYSA-N	483.502	2.147	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)CC2)cc1C	12939375	VMRJHYAEHUZDOF-NRFANRHFSA-N	492.667	2.454	0	40	JEAB	
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)C2=NNC(=O)CC2)cc1OC	13112524	RCRVIAUPOPYUOL-INIZCTEOSA-N	470.507	2.252	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)cc(OC)c1OC	13721190	GKDOWKSETKJAJK-CYBMUJFWSA-N	484.552	2.134	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1ccccc1	14227709	WGLMZOIYVZHXFF-VLIAUNLRSA-N	477.473	2.086	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nn(-c2ccccc2)c2c1CCC2	14713283	UZSUTXDUMVTZPZ-UHFFFAOYSA-N	466.563	2.312	0	40	JEAB	
CN(C)c1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1	15280787	CXGAHDLYCHYXPB-UHFFFAOYSA-N	456.572	2.122	0	40	JEAB	
COc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc(OC)c1OC	16046201	JPTHCMNGAKCKDV-UHFFFAOYSA-N	462.568	2.405	0	40	JEAB	
COc1ccc([C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c2nccn2C)cc1	22750349	PTVCQSXFSIZUAZ-AZUAARDMSA-N	487.582	2.340	0	40	JEAB	
CN(C(=O)COC(=O)Cc1c(Cl)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23079714	ZCTDSCRYGDLHPI-UHFFFAOYSA-N	491.331	2.223	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)cc1	23111643	PZCZZPROWGEIMC-NRFANRHFSA-N	479.624	2.151	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(N)c2ccsc2n1	24535259	KJODCDALLUROLO-UHFFFAOYSA-N	495.608	2.034	0	40	JEAB	
COCCCN(C(=O)COc1ccc(C)c2c1C(=O)C[C@H]2C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	24979582	WUGIIGRUNFFLSO-MRXNPFEDSA-N	486.569	2.222	0	40	JEAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)NCC(=O)O)S2)cc1	28066596	AQAINULSHRTKNY-OALUTQOASA-N	466.519	2.435	0	40	JEAB	
C#CCOc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-]	33762023	XUJMQOGOWCKNTF-ZSOIEALJSA-N	455.379	2.088	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)CC1	36625509	SSRLRKPYQLKMNC-QHCPKHFHSA-N	489.569	2.135	0	40	JEAB	
O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)Nc1cc(Cl)ccc1N1CCOCC1	58367716	RYIAAERASJQRLI-UHFFFAOYSA-N	472.977	2.432	0	40	JEAB	
O=C1CN(Cc2ccc3c(c2)OCO3)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	63376258	GOPODKDBPFWGEQ-SJORKVTESA-N	479.352	2.192	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	100778977	ZRQRINDWSNDLFI-PBQROFAYSA-N	478.936	2.431	0	40	JEAB	biogenic
COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@@H]32)c(OC)c1	101168939	MIPJSYUMRIUNLL-RTBURBONSA-N	473.873	2.298	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223475425	NFFRXENIHDCQQR-HXUWFJFHSA-N	491.610	2.066	0	40	JEAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225460944	HVVWDALHXKKIOG-SFHVURJKSA-N	461.584	2.403	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4cccc(OC)c4)no3)CC2)cc1	225502283	QRJDUFZKVJXPPA-UHFFFAOYSA-N	486.550	2.471	0	40	JEAB	
Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)[C@@H]1O	257286152	PKNCTFXDGFSZHT-JDFRZJQESA-N	474.447	2.048	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCC(C(N)=O)CC2)cc1Cl	409393928	ZJCJRKBLPVTEKT-UHFFFAOYSA-N	494.013	2.306	0	40	JEAB	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604406142	XGBXEBZXSUSOQJ-INIZCTEOSA-N	455.467	2.260	0	40	JEAB	biogenic
Cc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)nc(C2CCNCC2)n1	2037879574	FFNHCAVWOBLDDO-UPVQGACJSA-N	495.624	2.138	0	40	JEAB	
Cc1cc(C)nc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)n1	1270681	CCDNCTUICWYOMR-UHFFFAOYSA-N	451.556	2.259	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(=O)O)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	2130892	WJKVOLAHPVLOCG-KKSJDHSTSA-N	477.517	2.097	0	40	JEAB	biogenic
COc1ccc(Cc2nn3c(=O)/c(=C/c4ccccc4Br)sc3nc2=O)cc1	2249339	SWLUHRPUFIDURF-BOPFTXTBSA-N	456.321	2.421	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@H]1CCCO1)NC1CC1	4373315	FVTUTTFGFDOURF-GOSISDBHSA-N	491.639	2.279	0	40	JEAB	
CN(C(=O)COc1cc2c(c3oc(=O)c4c(c13)CCC4)CCC(C)(C)O2)[C@H]1CCS(=O)(=O)C1	8765031	VHHFGLKRYXJOMO-AWEZNQCLSA-N	475.563	2.410	0	40	JEAB	biogenic
COc1cccc(N2CCN(C(=O)CCCc3nnc4n(C)c(=O)c5sccc5n34)CC2)c1	9118930	NMHRBVNQUWWESJ-UHFFFAOYSA-N	466.567	2.323	0	40	JEAB	
CCC(=O)N1N/C(=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)C[C@H]1c1ccc2c(c1)OCO2	9129038	QKHJPDJMYSGBPM-TYYMKKSVSA-N	462.462	2.136	0	40	JEAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9257983	VIPJHKFZNGEIFB-SFHVURJKSA-N	487.607	2.287	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)OC)CC2)c(=O)c2cc3c(cc21)OCO3	9303480	FVWFBUUCMNMSCD-IBGZPJMESA-N	499.564	2.306	0	40	JEAB	
COc1ccc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	9491686	KPJAPZGIJHJTEQ-CSKARUKUSA-N	471.579	2.078	0	40	JEAB	
O=C(NCCCc1ccccc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	9743084	PPYGXJSCHSWBFE-NRFANRHFSA-N	457.596	2.485	0	40	JEAB	
CC(C)CN1C(=O)CC(=O)N[C@H]1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	10426516	QZYCQAJNMUHTOM-JOCHJYFZSA-N	496.655	2.211	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(OC)cc3)CC2)cc1OCC	10707992	UDTUCTRQEWODGH-UHFFFAOYSA-N	478.567	2.405	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(COC(=O)CCNS(=O)(=O)c2ccccc2)n1	12527325	CDRLPORHKRTDBU-UHFFFAOYSA-N	456.528	2.172	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cn3ccccc3n2)c1	12629463	VVZKSYRSIVJVLR-UHFFFAOYSA-N	457.556	2.454	0	40	JEAB	
CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)s1	12769910	MJCTXKKNFJRSBH-HSZRJFAPSA-N	495.565	2.036	0	40	JEAB	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1)c1ccccc1	12942879	UUAKVUYIZVMJDL-XMMPIXPASA-N	462.594	2.184	0	40	JEAB	
C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)CC1	14109189	RCJKAFDNKWQEIU-DLBZAZTESA-N	464.613	2.044	0	40	JEAB	
O=C(CCNC(=O)c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	15316958	TXBRSZUCYFNECO-UHFFFAOYSA-N	486.594	2.066	0	40	JEAB	
Cc1c(C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)sc2nc3n(c(=O)c12)CCC3	24763126	BFLURABQSIFWGH-UHFFFAOYSA-N	477.564	2.199	0	40	JEAB	
C[C@H](Sc1nn(-c2ccc(F)cc2)c(=S)s1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	24766447	KZIMMYJDUSAUBE-QMMMGPOBSA-N	453.546	2.145	0	40	JEAB	
O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	26847471	LPSAFZBJEDVRCR-UHFFFAOYSA-N	452.508	2.466	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1	35681041	LSZXXHVNJYQOLK-UHFFFAOYSA-N	452.989	2.403	0	40	JEAB	aggregator
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCC[C@@H](c4noc(C)n4)C3)CC2=O)cc1	72231968	HWCHTJHUABQIEO-QZTJIDSGSA-N	489.598	2.168	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@]3(C)[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	101262208	RZCQDIMGPYXRJS-GZKBDYBXSA-N	486.571	2.393	0	40	JEAB	
Cc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)cc1Cl	101312749	AMUKLVMKFJGOFX-GHTZIAJQSA-N	469.925	2.265	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222577150	ZIEJUGYBYSLUOK-AWEZNQCLSA-N	463.943	2.038	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222954114	IPLAUJAJHYHLPR-INIZCTEOSA-N	495.573	2.162	0	40	JEAB	
COc1ccc(-c2nnc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)s2)cc1	225814782	CGHWNJBQSIHDFQ-UHFFFAOYSA-N	476.536	2.390	0	40	JEAB	
COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3cnccn3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1	257247981	JBMKRYBHSXAQEM-AZOUXBGGSA-N	466.513	2.436	0	40	JEAB	
Cc1cc(C(=O)N2CCCCC3(CCN(Cc4ccccc4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)n[nH]1	643577615	CTGXJHWVQHNJJY-BJKOFHAPSA-N	498.624	2.282	0	40	JEAB	
CCOC(=O)c1c(NC(=S)NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)sc(C)c1C	8432859	VSPVKBZENHXSEH-HMEQZMJYSA-N	461.565	2.162	0	40	JEAB	
CC[C@H](C)N(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1	9284511	NKOXJOZXWYNXMI-PKOBYXMFSA-N	497.573	2.357	0	40	JEAB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O	9451206	XSFIVXHIGAKBBE-YLJYHZDGSA-N	462.506	2.319	0	40	JEAB	
COc1ccc(OC)c(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1	9519394	WFMVGXYXIWJYGX-UHFFFAOYSA-N	451.479	2.339	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)ccc1C	9672310	MOEKGQZQSTWCMU-HSZRJFAPSA-N	486.550	2.463	0	40	JEAB	
CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)CC1	9764223	ZGWVOOTXCMKZFT-NRFANRHFSA-N	495.960	2.090	0	40	JEAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)C2=O	9915530	SFEVJGIKZGWQIQ-RBZFPXEDSA-N	477.568	2.383	0	40	JEAB	
O=C(/C=C/c1cccc2ccccc12)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OC[C@@H]1CCCO1	12136966	SJUOGYOTFJHILB-XYURJSSKSA-N	481.574	2.167	0	40	JEAB	
O=C(COc1c(I)cc(Cl)c2cccnc12)OCC(=O)N1CCOCC1	12562584	PIRDQSRUIANYMY-UHFFFAOYSA-N	490.681	2.274	0	40	JEAB	
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	12632712	GQFLQYYEMFDCEJ-ZDUSSCGKSA-N	483.572	2.074	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O	12907464	UEFOSBZYKZWPCC-QFIPXVFZSA-N	465.539	2.037	0	40	JEAB	
NC(=O)c1ccsc1NC(=O)CCN1CCN(C(=O)c2cccc(OC(F)F)c2)CC1	13007690	RJOZPJDGNNBRFO-UHFFFAOYSA-N	452.483	2.235	0	40	JEAB	
CCC[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503335	IGPWBSKWHJOVPF-FYYLOGMGSA-N	487.622	2.458	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508938	BWSJEAYBNJJVKK-GBXCKJPGSA-N	465.554	2.251	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)N3CCC(C(N)=O)CC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1	17051317	JMLJGRPYPDAHTM-LJQANCHMSA-N	495.605	2.412	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1	19867520	ZGHOXPYDNQKABJ-UHFFFAOYSA-N	466.537	2.361	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3nc4ccccc4s3)CC1)n2C	22792624	KFTORBGXSUCFGL-UHFFFAOYSA-N	467.599	2.151	0	40	JEAB	
Cc1ccc(C2=NN(C(=O)Cn3cc(S(=O)(=O)N(C)C)ccc3=O)[C@@H](c3ccco3)C2)cc1	23597779	ZLKABTGWDDCLIC-HXUWFJFHSA-N	468.535	2.378	0	40	JEAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ncnc4c3cnn4C)CC2)nc1	23618819	HSWVZNMDZRJDOE-UHFFFAOYSA-N	478.582	2.300	0	40	JEAB	
C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccccc1	25066553	HOIDGXUKNLKMQI-XLIONFOSSA-N	488.562	2.201	0	40	JEAB	
COc1ccc(N2C(=O)C[C@H](N3CCC(n4nnc(-c5ccc(OC)c(OC)c5)n4)CC3)C2=O)cc1	25174577	CAHMQNPFCVUHMK-FQEVSTJZSA-N	492.536	2.335	0	40	JEAB	
O=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1	32088475	GJCXIGFIJRTGDE-MRXNPFEDSA-N	457.430	2.103	0	40	JEAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccc(C)c(F)c3)nc12	48988891	XAYJHECHDGSDGM-INIZCTEOSA-N	494.527	2.202	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(-c3cccs3)n[nH]2)CC1	56907928	GDMALOCVPMPIHH-MRXNPFEDSA-N	474.612	2.274	0	40	JEAB	
C[S@](=O)Cc1cccc(C(=O)OCCNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1	62569414	SQDMOCAJOHEHCL-JGCGQSQUSA-N	492.619	2.327	0	40	JEAB	
COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3O[C@H]2CO)ccc1O	70466449	FDQAOULAVFHKBX-WQDFSMHNSA-N	482.441	2.363	0	40	JEAB	in-man
O=C(Cn1c(=O)c2oc3ccccc3c2n(CC(=O)NC2CCCC2)c1=O)NC1CCCC1	72332013	SQZIKEDOPBAHNU-UHFFFAOYSA-N	452.511	2.027	0	40	JEAB	
CCOc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1O	214275432	KNLHAFIYCWHJHO-RIYZIHGNSA-N	471.329	2.449	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223564696	BKOAUXWKMDHEDM-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)s1	224669788	IGVVUSLFERWIQG-UHFFFAOYSA-N	498.652	2.416	0	40	JEAB	
Cc1ccc(C)n1-n1c(CCCN2C[C@H](C)N[C@H](C)C2)nnc1CCCN1C[C@@H](C)N[C@H](C)C1	225153601	JMPKSSQQNXNXKR-YSFYHYPLSA-N	470.710	2.237	0	40	JEAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225655206	DEFKJFIDENITDX-SFHVURJKSA-N	461.584	2.403	0	40	JEAB	
COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cc2ccccc2n(C)c1=O	604419634	KFIBAIGNUOLCFP-GOSISDBHSA-N	462.506	2.375	0	40	JEAB	
Nc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)s1	2156644	ZNDACUAYQHWSDO-UHFFFAOYSA-N	482.638	2.412	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2N)c1	3319242	MBYOSDFNLWPHIN-YJBOKZPZSA-N	480.660	2.476	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C1=O	9223038	XBJONRIBRSPHPP-HSZRJFAPSA-N	494.533	2.073	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC(=O)c3cccn3C)CC2)c1C	9365230	WIXSOJRKHPMPNX-UHFFFAOYSA-N	489.594	2.159	0	40	JEAB	
COc1cccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)c1OC	9382143	FKCCEPGFLQFEDQ-KRWDZBQOSA-N	453.542	2.186	0	40	JEAB	
COCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)nnc1-c1ccncc1	9508270	LWOMOTVSSCUDEX-UHFFFAOYSA-N	490.611	2.276	0	40	JEAB	
COC(=O)/C=C1\S[C@@H](C)C(=O)N1CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	9509988	APIZHMBNVZRIAI-NJPLLEPOSA-N	487.987	2.041	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)NC(=O)N[C@H]1c1ccccc1	9781816	NRRHXBFLMWWBQN-XXBNENTESA-N	477.517	2.450	0	40	JEAB	
CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)cc1	9787014	YGBIDDKZXPBKBW-HNNXBMFYSA-N	457.508	2.278	0	40	JEAB	
Cc1c(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c(=O)n(-c2ccccc2)n1C	9795546	FIGPGTIXAOYQNS-UHFFFAOYSA-N	469.567	2.320	0	40	JEAB	
O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1	9849375	JEGIOZHYBLNWHK-UHFFFAOYSA-N	471.452	2.418	0	40	JEAB	
COc1cc(OC)nc(NC(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)n1	10538997	RSMNSKDLKHTUFO-UHFFFAOYSA-N	475.461	2.048	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1	11666172	NOYKNBVFPLIQNJ-UHFFFAOYSA-N	471.517	2.283	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1cccc(Cl)c1	12773930	IDJFUIPMROSWFN-CYBMUJFWSA-N	452.964	2.056	0	40	JEAB	
CC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1	12814228	CHRMYNZWLYJFQY-UHFFFAOYSA-N	461.506	2.233	0	40	JEAB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC(=O)Nc4ccccc43)CC2)cc1	13112617	IKUPOADWMJJYTH-UHFFFAOYSA-N	470.595	2.276	0	40	JEAB	
CC(C)n1nc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c2ccccc2c1=O	13134878	PIPANVNMMKJYCS-UHFFFAOYSA-N	454.458	2.370	0	40	JEAB	
O=C(Cn1cc(Br)ccc1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	14137056	XCMYZDPFJCCXNI-UHFFFAOYSA-N	454.346	2.424	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)COc2ccc(-n3cnnn3)cc2)c(C(=O)OCC)c1C	14352326	MLZGFFXBIBJUBN-UHFFFAOYSA-N	459.484	2.403	0	40	JEAB	
C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2cncn2)cc1	18158937	MUXGBEONCHPNFE-GOSISDBHSA-N	469.567	2.098	0	40	JEAB	
Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)n(C[C@H]2CCCO2)c1C	19423395	BAQMWPAHOIKPPL-LJQANCHMSA-N	496.630	2.443	0	40	JEAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	21558669	KXHLXSDIJCUBLM-UHFFFAOYSA-N	465.959	2.229	0	40	JEAB	
O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	21866021	YCHDITPPTGLFMF-UHFFFAOYSA-N	464.415	2.233	0	40	JEAB	
Cc1cc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)no1	22196369	MJMCZKNBOMVECG-GFCCVEGCSA-N	485.478	2.137	0	40	JEAB	
Cc1cc(C)c(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)c(=O)[nH]1	23718213	CPCILMSNKZHSGH-IBGZPJMESA-N	481.578	2.344	0	40	JEAB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)C2=O)cc1	24135621	JRJAXWBKTXONDH-SANMLTNESA-N	462.550	2.041	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccccc1	32905093	CIXNXFDRGNWVTJ-CTNGQTDRSA-N	454.552	2.397	0	40	JEAB	
O=C1N[C@@H]2CS(=O)(=O)[C@@H](CCCCC(=O)N3CCC(c4nc5ccccc5s4)CC3)[C@H]2N1	35271172	NLJRIBXRUHXSGQ-KPFFTGBYSA-N	476.624	2.410	0	40	JEAB	
CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)cc1	40149855	SCIUNSAOCQDXDQ-UHFFFAOYSA-N	457.961	2.178	0	40	JEAB	
CCOC(=O)CN1C(=O)[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	100158858	WLSNEQRAVQHCFH-DUWWHKKTSA-N	493.585	2.322	0	40	JEAB	
CN(C)CC(C)(C)CNC(=O)C1CCN(C(=O)[C@H](C(=O)c2ccccc2)n2ccccc2=O)CC1	199429517	GGWKKGLRBWGHFQ-QHCPKHFHSA-N	480.609	2.215	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	222667945	BSUTUTMTGHQLIF-AWEZNQCLSA-N	450.513	2.118	0	40	JEAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224613723	FDUKIZOZVQQGPJ-FQEVSTJZSA-N	475.611	2.447	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225397578	INGIQELIUJAXCH-HNNXBMFYSA-N	495.985	2.041	0	40	JEAB	
Cn1cc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)cn1	257258010	KSALPAQJRRMTPA-JXFKEZNVSA-N	491.386	2.341	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)C2)cc1	260912155	AJQIXMIHZPFKQD-SJLPKXTDSA-N	480.608	2.377	0	40	JEAB	
CN1C(=O)N/C(=C/c2cc(I)cc(I)c2O)C1=O	409190101	KREMPGXRGNKWGQ-FPYGCLRLSA-N	470.004	2.124	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4CCCC4)cc3)C2)cc1	665314	IGMASBJXZBWVER-LJQANCHMSA-N	451.523	2.366	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1	9223392	DHUIXSAHHONOSS-OAHLLOKOSA-N	459.524	2.437	0	40	JEAB	
COc1ccc(Cn2nnnc2SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1	9546719	LCZPPPIXGYCRSF-GOSISDBHSA-N	479.628	2.171	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2cccc(OC)c2)SCC3)CC1	9602935	XUTZTXWABZHBEN-UHFFFAOYSA-N	490.607	2.282	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)NC[C@H]1COc2ccccc2O1	9643359	VKVWOVCKEODRFE-SFHVURJKSA-N	485.541	2.291	0	40	JEAB	
CCOC(=O)c1cc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)cc(C(=O)OCC)c1	9664359	LWJVXTGGWCGNTK-UHFFFAOYSA-N	493.490	2.414	0	40	JEAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1S(=O)(=O)N(C)C	9689901	KPMZBRCYRKFJOF-IAGOWNOFSA-N	495.623	2.296	0	40	JEAB	
COc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1	9743130	BYYWWVPOKPVAMW-IBGZPJMESA-N	459.568	2.061	0	40	JEAB	
O=C(NCCc1ccco1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1	9748033	ZCYQIJMZMIEOPX-KRWDZBQOSA-N	467.975	2.341	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1	10566419	CAVRGAILZAVUCH-UHFFFAOYSA-N	485.971	2.096	0	40	JEAB	
C[C@H](OC(=O)c1cccc(OC(F)F)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	11462758	MUBCLBQLEXENMI-AWEZNQCLSA-N	484.477	2.493	0	40	JEAB	
O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1ccncc1	12322998	QAQIUMJVGKQRFV-OAHLLOKOSA-N	450.948	2.281	0	40	JEAB	
COc1ccc(/C=C/C(=O)Nc2nc(C)c3c(n2)CCCC3)cc1S(=O)(=O)N1CCOCC1	12568754	FRYISKRIFPEZKM-CSKARUKUSA-N	472.567	2.345	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C[C@@](C)(O)C(F)(F)F	12909060	WBVVWEJZXREVJU-GOSISDBHSA-N	482.477	2.055	0	40	JEAB	
Cc1cccc(N2CCN([C@H]3CS(=O)(=O)C[C@@H]3S(=O)(=O)c3ccc(F)cc3)CC2)c1C	13371562	VGQBGNQRCOMONJ-VXKWHMMOSA-N	466.600	2.204	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O	22918469	CRJNDXAJASVILO-SANMLTNESA-N	462.550	2.446	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)C(C)C)cc1C	24783517	CPPZFYPCVFBNTK-HXUWFJFHSA-N	458.536	2.446	0	40	JEAB	
CCCc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H]3CN(CC(C)C)CCO3)CC2)cc1	25139873	HVUGINOENMJOCJ-OAQYLSRUSA-N	466.648	2.012	0	40	JEAB	
COc1cc(NC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)ccc1NS(C)(=O)=O	29966721	FGBGXKUDWNYJLL-YEJXKQKISA-N	466.560	2.142	0	40	JEAB	
CC(C)Oc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1	31772988	XFAXWHJTLVKMQS-IBGZPJMESA-N	473.594	2.235	0	40	JEAB	
CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2NCCc2cc(OC)ccc2OC)cc1	36593441	FWJBQGCOYWSUKL-RBBKRZOGSA-N	467.609	2.038	0	40	JEAB	
CCCOc1c(Br)cc(C(=O)N2CCC[C@H]([C@@H]3NC(=O)NC3=O)C2)cc1OC	40158537	VPNWNRKABXHYEP-NHYWBVRUSA-N	454.321	2.307	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)c1	44857300	CZVNPEKEIZMMDF-UHFFFAOYSA-N	461.584	2.382	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-n4ccnc4C)nn3)cc2)nc(C)n1	77197108	KRDOPGMWBSHVSH-UHFFFAOYSA-N	464.511	2.431	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223653378	OPGQBXTZMLEGNT-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224023047	SDVSHTMEKRJIDV-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224029486	QHVQVUPEBXAYET-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccc(Br)c1	224548300	XTFJOXWEJGJBIW-UHFFFAOYSA-N	496.427	2.364	0	40	JEAB	
CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1ccc(OCC(=O)O)cc1	257329081	XIIDNJMIKHKTPF-DEOSSOPVSA-N	450.495	2.197	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1OC	408622120	UMCNDHVWFQCCGH-UHFFFAOYSA-N	498.561	2.434	0	40	JEAB	
COc1ccc(Cn2c(-c3ccc(OC)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC	1596705	VOVXVZZFRIHNEA-UHFFFAOYSA-N	466.494	2.183	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)nc(C)n1	3285910	DTHKYIVDOMLXBP-UHFFFAOYSA-N	489.579	2.397	0	40	JEAB	
CCC(CC)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1N	3319306	ZOVQEYYSCDLIEP-UHFFFAOYSA-N	454.622	2.086	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2N)cc1	3361445	UWXYZPWKONFEMA-UHFFFAOYSA-N	490.611	2.429	0	40	JEAB	
CCOc1ccc(NC(=O)C[S@@](=O)CC(=O)N(CC(=O)NC(C)(C)C)C2CCCC2)cc1	6601164	VBEVAOXIKJKJJT-YTTGMZPUSA-N	465.616	2.458	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1C(=O)NC1CC1	9013385	KVDBACYJORQBKX-UHFFFAOYSA-N	479.942	2.083	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NC(=O)NCc1ccccc1	9127924	LAWWAXLJSVXTEO-UHFFFAOYSA-N	473.551	2.434	0	40	JEAB	
O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NCCc1ccccc1	9183867	LJGSBMZDPOHFFX-IBGZPJMESA-N	461.559	2.092	0	40	JEAB	
COc1ccc(C(=O)N(C)Cc2ccc(OC)c(OC)c2OC)cc1S(=O)(=O)N1CCOCC1	9282834	PRLBNXIDPKLQAL-UHFFFAOYSA-N	494.566	2.014	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)cc1	9493901	ZUAWPIOVUCNXIL-UHFFFAOYSA-N	453.542	2.326	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(c2ncccn2)CC1	9714074	MGWLGVJAXQABGO-UHFFFAOYSA-N	479.562	2.199	0	40	JEAB	
CCCN(C(=O)CCNC(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9955458	JHRQRSYKTWHLST-UHFFFAOYSA-N	483.956	2.384	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cc3cc(Cl)c4c(c3)OCCO4)CC2)c1	10761345	CTAHXCNOASHHQY-UHFFFAOYSA-N	496.969	2.204	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccco1	11614304	HEPHQMDILGMXEP-SQWSFHKJSA-N	454.504	2.409	0	40	JEAB	
CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)N[C@H](C)c2ccc3ccccc3c2)c1=O	12568126	BNNVXRUDRMZVDV-GOSISDBHSA-N	479.581	2.260	0	40	JEAB	
O=C(COC(=O)[C@H]1CC(=O)N(C2CC2)C1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	12898634	NOGWFWWCIQWWES-HNNXBMFYSA-N	498.001	2.397	0	40	JEAB	
Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1cccnc1	13017922	LHFRUSWXVPXYDJ-UHFFFAOYSA-N	458.569	2.392	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)/C=C/c2cccc(OC)c2)c(=O)[nH]c1=O	13041864	OPIQBTBNRYANLW-VAWYXSNFSA-N	450.495	2.020	0	40	JEAB	
COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	13498815	FZEOVGWFIBJPOW-CVDCTZTESA-N	498.584	2.311	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@@](NC(=O)c3cc(OC)c(OC)c(OC)c3)(C(F)(F)F)C2=O)cc1	13770072	AEKGDYUXNFHFMT-OAQYLSRUSA-N	497.426	2.461	0	40	JEAB	
O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	15639021	KPISAOAGWRZIIB-GOSISDBHSA-N	496.589	2.395	0	40	JEAB	
COc1ccccc1CNC(=O)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)CC(C)C)CC1)C(C)C	15955405	FBHIWKOAZFZGAX-RBBKRZOGSA-N	460.619	2.064	0	40	JEAB	biogenic
COc1ccc(-c2nnc3n(Cc4ccccc4Cl)c4c(=O)n(C)c(=O)n(C)c4n23)cc1	17148755	MPQBYGLPPLXXRR-UHFFFAOYSA-N	450.886	2.459	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)cc1	20503896	MWSWUOBSHMSRJT-RJGXRXQPSA-N	469.655	2.201	0	40	JEAB	biogenic,in-vitro
Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)cc1	23295117	MCEWFKVFBQQCDK-UHFFFAOYSA-N	484.622	2.484	0	40	JEAB	
O=C(C1CCN(c2ccc3nnnn3n2)CC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1	25507148	NHDOAMQEUMCAMQ-UHFFFAOYSA-N	474.491	2.099	0	40	JEAB	
COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N(C)C)cc2Cl)cc1OC	28207869	PLLJENZBBBCYQJ-UHFFFAOYSA-N	456.948	2.345	0	40	JEAB	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCc2ccccc2C1	28651700	BIEKNLWRZBGWKN-LJQANCHMSA-N	471.000	2.007	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1	33939903	XVGYFQOOQADLIK-DMSLXYGFSA-N	498.580	2.090	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccnc(N4CCN(C)CC4)c3)CC2)cc1C	40118604	WPVGPRSBCDVMMG-UHFFFAOYSA-N	485.654	2.167	0	40	JEAB	
COc1ccc(C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)cc1S(=O)(=O)N1CCOCC1	40152541	ARDGQRVCDKFIGN-UHFFFAOYSA-N	457.512	2.062	0	40	JEAB	
S=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1)Nc1ccccc1	67870887	XEKISICUZGMENQ-JAXLGGSGSA-N	451.644	2.296	0	40	JEAB	biogenic,in-vitro
C[C@@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nncn2-c2ccccc2)C1	96306441	WOVLVROVEYWZRE-MRXNPFEDSA-N	480.598	2.423	0	40	JEAB	
CCCN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](/C=C\COc3ccccc3C1)C2	253401487	NAJYLKYFECXSKS-PXPXVXOKSA-N	482.625	2.003	0	40	JEAB	
CC(=O)NCC(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1N(C)Cc1ccccc1	257209679	BRLJCESRIADYQL-SCPDWHHUSA-N	479.499	2.339	0	40	JEAB	
Cc1ncoc1C(=O)N1CCC2(C/C=C/COc3ccccc3C(=O)NCCNC2=O)CC1	257255249	KGTZNAMSEMIOEP-SNAWJCMRSA-N	452.511	2.090	0	40	JEAB	
Cn1c(=O)nc(O)c2nc(CCC(=O)NCc3ccc(-c4nc5ccccc5s4)o3)[nH]c21	519895903	JWYUQFQDWQJWSZ-UHFFFAOYSA-N	450.480	2.481	0	40	JEAB	
Cc1nc(CN2CC[C@]3(CN(C(=O)C4CC(O)C4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1	585106448	JPZHCVCAQAUMSH-UKLAWNSRSA-N	457.600	2.345	0	40	JEAB	
C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)C2CCOCC2)CC(=O)N1	643558330	CDSNWZNOHKAQDU-HNNXBMFYSA-N	451.951	2.002	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1ccccc1F	1899655	XWHLZLNFXFXPLA-IBGZPJMESA-N	482.777	2.458	0	40	JEAB	
CN(C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	3228436	FCRQNXPBCXOXDE-UHFFFAOYSA-N	497.367	2.290	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1cc(C)on1)n2C	6144338	SGBCHFFZVIOZNR-UHFFFAOYSA-N	477.543	2.015	0	40	JEAB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)n1	8868503	ZBUWNXAKKFSIIE-HNNXBMFYSA-N	489.978	2.282	0	40	JEAB	
CCCCn1cnc2c1c(=O)n(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)c(=O)n2CC(C)C	9130045	FDZIOZLAGBKYNA-UHFFFAOYSA-N	486.598	2.104	0	40	JEAB	
Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCOCC3)n1-c1sc3c(c1-2)C[C@@H](C)CC3	9307467	QARLOHNASVUMFP-NSHDSACASA-N	457.585	2.274	0	40	JEAB	
CSCC[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12	9410474	RSDOFOHFAPDPOI-IBGZPJMESA-N	492.045	2.343	0	40	JEAB	
CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1	9471085	ZJOQEUDQWQOMAD-UHFFFAOYSA-N	463.581	2.388	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)CCc1ccccc1	9492229	BXACTDFSSCWFDT-UHFFFAOYSA-N	479.986	2.391	0	40	JEAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)NCc1ccc(F)cc1	9588486	JQPJYJGTAHOBKR-UHFFFAOYSA-N	492.554	2.305	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)Cc2ccc3c(c2)OCCO3)NC(=O)N[C@H]1c1ccc(OC)cc1	9639487	ONLRPKYWNITKAC-QHCPKHFHSA-N	482.489	2.423	0	40	JEAB	
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC[C@H]1COc2ccccc2O1	9814529	VAUXMCVVPQEAHM-FQEVSTJZSA-N	457.486	2.438	0	40	JEAB	
O=C(CCNC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)Nc1ccc2c(c1)OCO2	13655046	CFAUXIGTLPABNF-UHFFFAOYSA-N	463.494	2.393	0	40	JEAB	
O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1cccc(O)c1	13720025	WBHFDPVWSSPVHY-UHFFFAOYSA-N	451.932	2.201	0	40	JEAB	
Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	14246331	QMZKIQLKUSQZPG-UHFFFAOYSA-N	490.532	2.218	0	40	JEAB	
NC(=O)[C@@H]1CN(C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c2ccccc2O1	14246469	UHEBXAABOVQVAK-ZRFOIIEFSA-N	467.503	2.051	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccc(Cl)cc4C3)CC2)c1	16497960	VCXSQNFACFUBHM-INIZCTEOSA-N	480.970	2.441	0	40	JEAB	
O=C1NCCC[C@H]2c3c(cc(Br)c(O)c3Br)O[C@@]12N1CCOCC1	19858013	BGQRLZNCFLCUPZ-XXFAHNHDSA-N	462.138	2.332	0	40	JEAB	
NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1-n1ncc(Cl)c(Cl)c1=O	21739138	PYXRWXJJPCRJCM-UHFFFAOYSA-N	467.290	2.495	0	40	JEAB	
CCOc1ccc(NC(=S)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1	22738823	NMHBPUYYBWZRFB-JOCHJYFZSA-N	481.622	2.321	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3CN3CCOCC3)C2)cc1	23872936	LQGPTUHQLBCMRH-JOCHJYFZSA-N	487.622	2.245	0	40	JEAB	
O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nccs2)cc1	40135448	YAUXPSIGUYPPEA-CYBMUJFWSA-N	462.475	2.227	0	40	JEAB	
COc1ccc(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)c(OC)c1	57505725	INKVTYVHNKISKR-UHFFFAOYSA-N	474.521	2.418	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1	67205186	PPIYKFLOJHIHGV-LJQANCHMSA-N	456.934	2.123	0	40	JEAB	
CCOC(=O)COc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC	96316309	QUMZFEDHAWNRLV-DEOSSOPVSA-N	450.447	2.022	0	40	JEAB	biogenic,in-vitro
Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC[C@@H]5CCCO5)CC4)c3CO2)cc1	97161426	XBYJZMZWNSVBLS-FPOVZHCZSA-N	453.543	2.005	0	40	JEAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1	222661217	SMZNIIAFCGXGRM-YWZLYKJASA-N	462.524	2.109	0	40	JEAB	
CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cccc(C)c1)S(C)(=O)=O	223285506	IORXNGVZTBYUJD-CYBMUJFWSA-N	458.587	2.295	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1OC	225883411	LZCQHVIGWPYRDK-UHFFFAOYSA-N	480.930	2.344	0	40	JEAB	
CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)[C@H]1c1ccccc1	257333990	YEARNQVNWSXCET-CZSZKKDXSA-N	478.593	2.467	0	40	JEAB	
CN(CC1(O)CCN(c2cccc3nccn23)CC1)C(=O)c1cccc(OCCN2CCCC2=O)c1	257337461	YSWJDHRWFIKEPP-UHFFFAOYSA-N	491.592	2.439	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c(=O)n(C)c1=O	3372880	CZRBEUVHHVGKKS-UHFFFAOYSA-N	466.498	2.028	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)NC(=O)NCc1ccco1	3433781	BNHWJFCHKOGGES-UHFFFAOYSA-N	497.529	2.209	0	40	JEAB	
CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)CN(C)C)c(=O)n2C3)cc1	5413680	SAJPVOOAESCUTF-FUHWJXTLSA-N	451.527	2.202	0	40	JEAB	biogenic,in-vitro
Cc1cc(S(=O)(=O)N2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)ccc1-n1cnnn1	6551231	YPBMVOYVDWCCIU-UHFFFAOYSA-N	484.626	2.456	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cc3cc(Br)ccc3oc2=O)cc1	8825736	VCNVNAOAKAUMOB-UHFFFAOYSA-N	451.298	2.175	0	40	JEAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl	9127683	ZJGVBYSUDOYTRA-UWVGGRQHSA-N	471.322	2.386	0	40	JEAB	
O=C(c1cccs1)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1	9218903	GQGIXWRNCIVWAB-HNNXBMFYSA-N	453.611	2.195	0	40	JEAB	
COc1cccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)c1OC(F)F	9283199	CWDSRQDWDOTSNM-UHFFFAOYSA-N	458.421	2.204	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1	9441471	APKIXOMUDPNSIW-HSZRJFAPSA-N	470.551	2.049	0	40	JEAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)NC1CCCCC1	9507530	FCJBQUNPOMOVHR-UHFFFAOYSA-N	466.585	2.299	0	40	JEAB	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC(=O)NCc1ccco1	9662323	KHEIDABAPUJNGN-UHFFFAOYSA-N	463.512	2.027	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccnn2Cc2cccs2)cc1	9741932	FFALZBBMUHOWOX-UHFFFAOYSA-N	454.541	2.500	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	9761681	INJLMZBBWHXNQB-UHFFFAOYSA-N	457.464	2.135	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1C	9831918	AMZQMVRTCRCJBC-UHFFFAOYSA-N	461.540	2.142	0	40	JEAB	
O=C1CC2(CCN(C(=O)CN3N=N[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)CC2)Oc2ccccc21	9913593	JOZQVQHDGZXMTL-FCHUYYIVSA-N	473.489	2.006	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)c1ccccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	10708199	VOSZWDCAKLOMQB-UHFFFAOYSA-N	463.966	2.189	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccccc2)cc1	11907037	JAVZPXVDOFFLDA-OAQYLSRUSA-N	473.576	2.277	0	40	JEAB	
Cn1cccc1[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	12795107	VNDUOFHUJOIFCZ-HSZRJFAPSA-N	456.612	2.184	0	40	JEAB	
COc1cccc([C@@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C(=O)c3ccco3)CC2)c1OC	13504545	VWGOSEUJFZTNSL-UTKZUKDTSA-N	482.541	2.010	0	40	JEAB	
O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1cccc2ncccc12	13726462	PLXHTYHVFHNYIR-KRWDZBQOSA-N	452.536	2.390	0	40	JEAB	
Cc1c(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	14761453	SXVVBARQUQPARE-RDJZCZTQSA-N	450.495	2.173	0	40	JEAB	
CCOc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1	15779798	VDJRGVRQBGSQBB-UHFFFAOYSA-N	483.590	2.457	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(CN2CCOCC2)cc1	18217157	VMGIDDZOVVLYJO-QFIPXVFZSA-N	463.575	2.277	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cccc(NS(C)(=O)=O)c1C	20495545	DSBUNKBZSGVKSI-UHFFFAOYSA-N	455.558	2.314	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)NCc3ccc(S(=O)(=O)N(C)C)s3)CC2)cc1	32863228	VSJKZOJQDQBNTA-UHFFFAOYSA-N	450.586	2.233	0	40	JEAB	
C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)OCc1coc(-c2ccccc2)n1	32866058	NSHPSGJGOKSNDG-HNNXBMFYSA-N	457.508	2.454	0	40	JEAB	
Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2c(N3CCN(C(=O)c4ccco4)CC3)ccnc21	36685816	BRLWGZWYVWSXIK-UHFFFAOYSA-N	479.924	2.352	0	40	JEAB	
CS(=O)(=O)Nc1cc(C(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc1Cl	58224842	BYCWNDVTJLWMCX-UHFFFAOYSA-N	471.988	2.295	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@@H]32)cc1	101169070	WTRGWLLTCALNCC-ZWKOTPCHSA-N	457.393	2.073	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(Br)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1	230081333	DEUGTRLOTZMRAC-WOJBJXKFSA-N	495.395	2.351	0	40	JEAB	
CCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	245229985	JITJXNRZRRHLIV-OVWKCRQWSA-N	495.576	2.102	0	40	JEAB	
CC(=O)N[C@@H]1[C@H](OCCOc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O	247957541	UBTBEMLSCQKAMX-MDMSPXHWSA-N	450.315	2.131	0	40	JEAB	biogenic
CC(=O)N1CCN(Cc2ccnc(N3CCOCC3)n2)C[C@@H](Cc2cccc3cccnc23)C1	257273681	NHRGMGIPAPCSNO-OAQYLSRUSA-N	460.582	2.384	0	40	JEAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)NCc1ccccc1	408615918	UNHZCRLQTNDWTK-NRFANRHFSA-N	475.549	2.138	0	40	JEAB	
COc1ccc(CN2C[C@]3(CCN(C(=O)c4cc[nH]n4)C3)Oc3ccccc3S2(=O)=O)cc1	585091860	QYLZCMIVOAMGGP-HSZRJFAPSA-N	468.535	2.287	0	40	JEAB	
CC(=O)N1CCCN(S(C)(=O)=O)CCN(C(=O)COc2ccccc2)Cc2ccccc21	643554885	PHSHBQPIQIWYLX-UHFFFAOYSA-N	459.568	2.112	0	40	JEAB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3[C@H]3CCS(=O)(=O)C3)C(=O)[C@@]12C	1547139496	REZKQFDDPSZWCC-YTEVENLXSA-N	458.492	2.361	0	40	JEAB	biogenic
CCOC(=O)[C@](NC(=O)CC)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F	2050180	MXMVIVWJZGWYJN-KRWDZBQOSA-N	451.467	2.282	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2N)cc1OC	3447479	CSRNSTRFIJAZES-UHFFFAOYSA-N	454.556	2.117	0	40	JEAB	
COCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1	6904901	NIJCNQMQPCUHRZ-UHFFFAOYSA-N	455.374	2.445	0	40	JEAB	
O=C(Cn1nc(-c2ccccc2)oc1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9577243	ILNZYZLPOCIDBO-UHFFFAOYSA-N	478.530	2.190	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccc4c(c3)OCCO4)CC2)c1	9735386	XMUVTRISGMFDRM-UHFFFAOYSA-N	496.545	2.197	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1	9806190	RPBDZXPLDZBINU-IBGZPJMESA-N	463.987	2.277	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc3c(c1)OCCO3)C2=O	9985542	VUCHTYZUJGNOJS-LFVRLGFBSA-N	459.499	2.076	0	40	JEAB	
CCn1c(CSc2nnc(-c3ccoc3C)n2N)nc2cc(S(=O)(=O)N(C)C)ccc21	10548011	FTUFGRSPVAWPJE-UHFFFAOYSA-N	461.573	2.473	0	40	JEAB	
COCCn1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666213	SDKZVUIPVDXWFE-UHFFFAOYSA-N	485.544	2.383	0	40	JEAB	
CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)NCC(=O)O	11865548	ISZDCSVLQSKXHA-QGZVFWFLSA-N	474.535	2.446	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O[C@H](C(=O)N2CCOCC2)c2ccccc2)C(C)C)cc1	12811245	FSMMSEYFSQPMFH-YADHBBJMSA-N	474.579	2.441	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)C[C@H]3Oc4ccccc4NC3=O)cc2)C[C@@H](C)O1	13037802	ITVVYJZZTHBDSI-STXHMFSFSA-N	459.524	2.213	0	40	JEAB	
CCCN(C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1	13128864	JLLDDPKPSQCLBA-PXDATVDWSA-N	483.590	2.102	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN(c3ccc(F)cc3)S(C)(=O)=O)CC2)cc1	13671118	NPTTZDMFWPGOFJ-UHFFFAOYSA-N	497.614	2.213	0	40	JEAB	
COc1cccc(CNC(=O)[C@H](C)NC(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1	13680682	AXJGSCFQCZLEGG-KRWDZBQOSA-N	463.538	2.349	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1	14117418	BHTZGLZNUGKBLZ-CYBMUJFWSA-N	496.383	2.382	0	40	JEAB	
NC(=O)CNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1	14246507	DNCOOUNQGUMUEX-IBGZPJMESA-N	461.590	2.361	0	40	JEAB	
COC(=O)CN(C)C(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(S(=O)(=O)N2CCCC2)c1	14755005	LMHRPSBHHWCQMV-UHFFFAOYSA-N	487.578	2.263	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	15940558	LSGSYNWUGLKGCE-UHFFFAOYSA-N	487.625	2.046	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)OCc1nccn1C(F)F	32853972	MZAGCGRTVJIPJK-UHFFFAOYSA-N	470.454	2.104	0	40	JEAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3C(=O)c4ccccc4C3=O)C2=O)cc1	35087454	SXLBZAVMOBMPIX-LDADJPATSA-N	465.487	2.144	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1)Nc1cccc(F)c1	35392850	HAWXBYKHSWXNAL-KRWDZBQOSA-N	494.614	2.071	0	40	JEAB	
COC(=O)CC[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1)C(=O)OC	36593040	QGXOAMIANUEBNC-CRAIPNDOSA-N	479.331	2.324	0	40	JEAB	
Cc1cc(C(=O)Nc2c(-c3ccccc3)ncn2CC(N)=O)cc(S(=O)(=O)N(C)C)c1C	58145238	UQQZBVKGFOOCBG-UHFFFAOYSA-N	455.540	2.155	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	59418427	GPJWVOBTCCPYEK-JCAJYURWSA-N	465.531	2.211	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	102614113	YLIMDHPVHSKYIS-YESZJQIVSA-N	466.556	2.024	0	40	JEAB	
COC[C@H](C)NS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)O)c1	217666297	FYWSEWHZVFUHJF-AWEZNQCLSA-N	452.529	2.370	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222982802	ZSIHQZPFTNLCLL-OAQYLSRUSA-N	461.584	2.323	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223430312	KLNDIBBDRRBEJA-OAQYLSRUSA-N	461.584	2.323	0	40	JEAB	
COc1ccccc1OCCNC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	223642700	KVQQFKPJWMWPKF-UHFFFAOYSA-N	457.346	2.419	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224024286	NABPWXRUICMMMX-SFHVURJKSA-N	491.610	2.332	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C(C)C	224480762	KXIXJARRJRBOGS-UHFFFAOYSA-N	498.623	2.197	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2	225013200	VLTRNXFAAXKOEP-UHFFFAOYSA-N	475.567	2.479	0	40	JEAB	
CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1cccc(OCC(=O)O)c1	257329538	XKJVRXDZIJVXQY-DEOSSOPVSA-N	450.495	2.197	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccccc2)cc1C	408623493	RKPGTPPNALAGPH-UHFFFAOYSA-N	489.638	2.423	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2C)CC1	408674688	FTRUCTKDUXINEX-UHFFFAOYSA-N	491.566	2.484	0	40	JEAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1C=CS(=O)(=O)C1	575425827	XRKLVGRDVDRNSQ-GOSISDBHSA-N	450.538	2.155	0	40	JEAB	
CN(C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C)C1CCCCC1	922319	QAFXQRLRDWQHBC-UHFFFAOYSA-N	493.655	2.386	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	930493	MBKHMJLORINCCP-UHFFFAOYSA-N	477.590	2.241	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	944722	OALRXEPHYVSNSI-CNSVBDKNSA-N	480.542	2.434	0	40	JEAB	
CC[C@](C)(C(=O)Nc1ccc(OC)cc1)N(C(=O)Cn1nnnc1N)c1ccc(OC)cc1	1071799	UDNJPVOCTMFWJU-JOCHJYFZSA-N	453.503	2.113	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3ccccc3C)CC2)cc1	9305926	AFQPCMZUDCHQSJ-UHFFFAOYSA-N	486.594	2.499	0	40	JEAB	
CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1	9519769	FPICRLVNZDWHNZ-UHFFFAOYSA-N	483.546	2.115	0	40	JEAB	
CCOc1cc(/C=C/C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)ccc1OCC(C)C	9544922	MHPDCODGVYTFMF-KOEDOTQGSA-N	453.557	2.322	0	40	JEAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	9609065	HIQCEJAIQLBKAB-UHFFFAOYSA-N	476.924	2.014	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)NCCN1C(=O)CSC1=O	9613416	PSPZYYLJTOUBDY-BQYQJAHWSA-N	476.942	2.261	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@H]1c1ccc(Cl)cc1	10385718	ZSJMNWXSXRXXEI-MSOLQXFVSA-N	458.902	2.097	0	40	JEAB	
COc1ccc(Cn2nnnc2SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)cc1	12600952	WHNBGBKJBVWIGF-QGZVFWFLSA-N	475.596	2.483	0	40	JEAB	
Cc1ccc(-c2nnc(CCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)o2)cc1	12761579	AJRAXKUBOPXPFY-OAQYLSRUSA-N	462.506	2.488	0	40	JEAB	
O=C(NCCC(c1ccccc1)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	12793141	OQUZQGLGWQYHRH-FQEVSTJZSA-N	453.564	2.490	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)Nc1ccc(N2CCN(C)CC2)nc1	14520805	FIACATQZXJAYGD-HXUWFJFHSA-N	491.683	2.489	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)CC1	15226250	UMFLCFJTBBNEAA-UHFFFAOYSA-N	461.540	2.191	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C	16283004	SBDSTIGMHNZHIM-JXMROGBWSA-N	457.596	2.482	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3CN3CCOCC3)cc2)C[C@H](C)O1	18214003	CNOUBRXJKLAHRT-PMACEKPBSA-N	487.622	2.247	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)Oc2ccccc21	22514733	UENOSLPRHUPKIG-NRFANRHFSA-N	493.607	2.417	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2nc(-c3cccs3)no2)cc1	23223220	LCMHSYDCIIVVMV-UHFFFAOYSA-N	450.498	2.168	0	40	JEAB	
O=C(NCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)c1ccc(-c2ccccc2)cc1	23844634	FMEXDVXQGMFYEU-UHFFFAOYSA-N	487.585	2.497	0	40	JEAB	
O=C(COc1ccccc1C(=O)OCC(=O)N1CCNC1=O)Nc1ccc(Br)cc1	24911119	FSGJFIJREOWKFQ-UHFFFAOYSA-N	476.283	2.175	0	40	JEAB	
NC(=O)c1cccnc1N1CCN(CC(=O)Nc2ccc(Br)cc2Cl)CC1	58157856	BZTMKZUHFHTCHZ-UHFFFAOYSA-N	452.740	2.357	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223978704	QNUKTFHZNKPNCC-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1	408533223	QCWQVOHRSBEOKT-UHFFFAOYSA-N	487.987	2.180	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)cc2)CC1	409149887	ULGYLCLOZRSCJH-UHFFFAOYSA-N	468.373	2.085	0	40	JEAB	
COc1cc([C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2oc(C)cc(=O)c2O)ccc1O	524730059	TZFRHTYWCMXUMP-MSOLQXFVSA-N	466.490	2.103	0	40	JEAB	biogenic
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@@H](CNC(=O)COc1cc(F)ccc1F)OC2	1614940966	VMLGVRUEEKARIR-KRWDZBQOSA-N	470.476	2.265	0	40	JEAB	
CCC(=O)N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl	2140369	UKWLZBCJIHPMCC-ZIBATOQPSA-N	451.807	2.364	0	40	JEAB	
COc1ccc(S(=O)(=O)[C@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)c2cccnc2)cc1	9006554	ANAPXONIPRHSLS-OAQYLSRUSA-N	479.514	2.018	0	40	JEAB	
Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)N4CCCC[C@H]4C)n3)=C2)cc1	9290167	SZOUGAGIFQMGRB-QGZVFWFLSA-N	498.609	2.403	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	9509998	NXLHKZBBDMEKGT-IAGOWNOFSA-N	495.623	2.296	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCOCC1	10474730	YKUWNGICJAYMOX-UHFFFAOYSA-N	459.929	2.471	0	40	JEAB	
O=C(COC(=O)c1ccccc1F)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	10731150	WMZULCHNXLFVQQ-UHFFFAOYSA-N	456.879	2.296	0	40	JEAB	
CCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12	11866976	ZXLDMNUMSIQRHW-BVZFJXPGSA-N	456.539	2.312	0	40	JEAB	biogenic
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccn2)CC1	12549444	XNVZUHRSXUJEDH-LJQANCHMSA-N	457.600	2.405	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)O	12889676	HYEQZHORGPLPHC-FPDPHYFHSA-N	452.511	2.382	0	40	JEAB	biogenic
O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	13113195	VPQBHRZUGHBLJZ-UHFFFAOYSA-N	492.561	2.396	0	40	JEAB	
C[C@H](C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1)N1C(=O)c2ccccc2C1=O	13164917	AZSWGRZCFVMTSW-CQSZACIVSA-N	453.476	2.381	0	40	JEAB	
CC(=O)Nc1ccc(CN2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)cc1	15673996	ZBEGFWZCIYMEPF-QUCCMNQESA-N	474.514	2.449	0	40	JEAB	biogenic,in-vitro
COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCCCC1	15898228	CHUUILYIQRBPOZ-UHFFFAOYSA-N	481.596	2.372	0	40	JEAB	
Cc1ccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1	15940695	USXCXJARPUVGAH-UHFFFAOYSA-N	470.551	2.383	0	40	JEAB	
C[C@H](NCC(=O)NCCNC(=O)CN[C@@H](C)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1	16694821	XOAXBMPGRSMDLO-KBPBESRZSA-N	454.468	2.477	0	40	JEAB	
CC(C)n1cc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	16839188	AVSZYTYSXRRAHO-UHFFFAOYSA-N	476.581	2.100	0	40	JEAB	
CCCCn1c(O)c([C@@H]2c3cc(OC)ccc3Oc3nc(O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O	16956685	XRJZRPZEJUOIBO-INIZCTEOSA-N	484.509	2.399	0	40	JEAB	
COc1cccc(-c2cc(C(=O)NCCCN(C)C)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)c1	16992891	LEEFYOHABKVSTR-SFHVURJKSA-N	485.610	2.456	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	18217459	LOGUQPBUAGGYPM-UHFFFAOYSA-N	494.013	2.123	0	40	JEAB	
COC(=O)c1cc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc(C(=O)OC)c1	19935719	ZLTVZFNLCPAVMP-UHFFFAOYSA-N	464.471	2.436	0	40	JEAB	
CC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(Cc2ccco2)CC1	20084343	GWXKWYQWENOXGG-JOCHJYFZSA-N	491.552	2.499	0	40	JEAB	
CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1	22322019	CRDFVUWWPQELGN-HNNXBMFYSA-N	473.580	2.241	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(Cc3ccc(Cl)s3)CC1)C2=O	22807917	YPPTWIKDVWMVLG-UHFFFAOYSA-N	453.996	2.051	0	40	JEAB	
Cc1c(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c(=O)n(-c2ccccc2)n1C	22808374	TVGMBBFLZZKBIU-UHFFFAOYSA-N	461.566	2.176	0	40	JEAB	
COc1ccccc1C[C@@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O	25776878	MVXQGSQWSQBYPX-HSEDLZSMSA-N	498.605	2.124	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4cccc(OC)c4OC)sc3nc2=O)cc1	32968092	ISGXMVJEHLLJBF-XSFVSMFZSA-N	465.531	2.456	0	40	JEAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(OC)cc2OC)c1	57328371	LGZJSRNRLJMMMD-UHFFFAOYSA-N	459.524	2.454	0	40	JEAB	
COc1ccc(CCN2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C2=O)cc1	103292977	LQRMRZRBNLALBJ-OAQYLSRUSA-N	491.997	2.025	0	40	JEAB	
COc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225663392	RLDQICLOWRTAHJ-KRWDZBQOSA-N	487.578	2.172	0	40	JEAB	
O=C1CN(C2CCOCC2)Cc2ccccc2OC/C=C\[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	253401892	NRGBTBHIPBNCSK-BOHUPODPSA-N	497.636	2.064	0	40	JEAB	
CC(=O)N1CCN(Cc2ccnc(N3CCOCC3)n2)C[C@H](Cc2ccc3ncccc3c2)C1	257248010	JBRBFGWOTAIMDB-QFIPXVFZSA-N	460.582	2.384	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1	408595330	HJRAWCJLDHMRKQ-GOSISDBHSA-N	473.530	2.465	0	40	JEAB	
O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)Nc1ccc2c(c1)CCC2	1326091	YHRHMUUDMCOKMC-UHFFFAOYSA-N	452.540	2.252	0	40	JEAB	
O=C(Nc1cccc2c1CCC2)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	1365411	JAWZJKNMKQFJIB-KRWDZBQOSA-N	452.540	2.190	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1	8995054	JALQZVWMCGEFHK-QFIPXVFZSA-N	476.961	2.433	0	40	JEAB	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CCN(S(=O)(=O)c2ccccc2)CC1	9885221	KNOQQCYXGQYCHS-NRFANRHFSA-N	455.536	2.381	0	40	JEAB	
CN1CCN(n2c3c(c(SCC(=O)Nc4nc5ccccc5s4)nc2=O)CCCC3)CC1	10255195	UNZQSFGNKNALAW-UHFFFAOYSA-N	470.624	2.346	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5cc(F)ccc5F)CC4)ncnc32)c1	10256534	LAHAKXQNMNUUGW-UHFFFAOYSA-N	487.492	2.008	0	40	JEAB	
CCc1ccc([C@H](CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)N(C)C)cc1	11997801	OHFLNPIYVRGKSM-FQEVSTJZSA-N	479.624	2.205	0	40	JEAB	
CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)N3CCN(c4ccccn4)CC3)c2)C1=O	12003639	PNWZQRCOQJZHAA-UHFFFAOYSA-N	462.959	2.400	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccccn1	12322157	YBIVSTHYCQCMEG-LSDHHAIUSA-N	450.948	2.279	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1	12525621	HVLHOKUVEKOZPN-OAQYLSRUSA-N	463.563	2.487	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)CC1	14226553	NISYFPYSKFYWHW-ZDUSSCGKSA-N	461.540	2.060	0	40	JEAB	
NC(=O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16012952	OLWPECOOXQOAQE-SAQZZPNQSA-N	487.343	2.180	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)N(CCN3CCOCC3)c3nc4ccccc4n32)cc1	19817468	NDANOOUABLZLPS-JOCHJYFZSA-N	476.537	2.243	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O	19856513	XZPMDCYNFISXTA-UHFFFAOYSA-N	484.372	2.230	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2Cc2ccccc2)CC1	20081190	ZTFLPCLLTVLFGJ-DEOSSOPVSA-N	487.564	2.061	0	40	JEAB	
O=C(CN1CCC(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)CC1)Nc1ccccc1	22348807	GWLIJHJVNTYIFT-UHFFFAOYSA-N	453.934	2.213	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)C2(c3ccccc3)CC2)c(=O)[nH]c1=O	23080197	HXRDOCSGJDBYSD-UHFFFAOYSA-N	456.543	2.183	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)NCCc3ccc(OC(F)F)cc3)CC2)C1	23257922	GNZUSJVHBMJFFA-OALUTQOASA-N	466.573	2.069	0	40	JEAB	
O=C(c1ccccc1S(=O)(=O)N1CCOCC1)N1CCN(Cc2ccc(Cl)cc2)CC1	24650726	CURZVMBYZXVEOS-UHFFFAOYSA-N	463.987	2.319	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O	30862830	QEBINCKGJYZGTD-UHFFFAOYSA-N	485.559	2.024	0	40	JEAB	
O=C(c1ccc(CS(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	30868099	LESGDHOKKFDZKE-UHFFFAOYSA-N	471.579	2.299	0	40	JEAB	
O=C(CCNS(=O)(=O)c1cccc(Cl)c1)NCc1ccc(N2CCCC[C@H]2CCO)nc1	40150258	GMSLNPCUUUIYEC-IBGZPJMESA-N	481.018	2.461	0	40	JEAB	
O=C(N[C@@H](CC(=O)N1CCC(n2nnc3c(O)nnc(O)c32)CC1)c1ccccc1)c1ccccc1	40155299	UJCTYZHILSMCTI-IBGZPJMESA-N	487.520	2.357	0	40	JEAB	
CCOCc1nn2c(=O)cc(COC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)nc2s1	41077333	ZGRYNFRSNZDDMI-UHFFFAOYSA-N	458.540	2.458	0	40	JEAB	
C[C@@H](O)[C@H](NC(=O)c1cc(Cl)ccc1F)C(=O)OCC(=O)NCc1cccc(Cl)c1	48340128	GAKJPVOCYJVKOE-ZMZPIMSZSA-N	457.285	2.471	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1	57414635	ZBQMDRXCHATAPH-JOCHJYFZSA-N	454.502	2.438	0	40	JEAB	
CN1CCC(N(C)C[C@H](NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)CC1	58157101	DJHHEHOSCBGVAS-NRFANRHFSA-N	452.555	2.029	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccccc1Cl)N(C)C	62003083	NBTXUQIXSDVQBT-GOSISDBHSA-N	486.015	2.296	0	40	JEAB	
O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	96222002	UROYYOAJWMUPHQ-LZNRXBQRSA-N	487.560	2.219	0	40	JEAB	biogenic
O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC(=O)Nc1ccc2c(c1)OCO2	96923353	CQKOXVLQYHYAMJ-UHFFFAOYSA-N	453.524	2.491	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C(=O)N4CCC(C)CC4)CC3)C2=O)cc1	100188761	SMSSQLKFTDZCQN-NRFANRHFSA-N	455.555	2.466	0	40	JEAB	
COC(=O)[C@H](C[C@]1(O)c2ccccc2N2C(=O)[C@@H](CC(C)C)N[C@@H]21)n1cnc2ccccc2c1=O	107428720	XSMFFOWECZCAFL-RHUJPPKVSA-N	476.533	2.079	0	40	JEAB	biogenic,in-vitro
C[C@H](C(=O)NCCOc1ccccc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224112470	BGPLGUYJAUZFNJ-CQSZACIVSA-N	454.932	2.461	0	40	JEAB	
CNC(=O)c1cccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccccc3F)CCN2C)c1	257302652	SDSKXELCZJEBQE-NRFANRHFSA-N	454.546	2.138	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260571769	CPCVYZCGQPWZQR-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)cc(C(=O)OC)c1	408582243	BZIZUHXBFNBRSJ-UHFFFAOYSA-N	478.523	2.272	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2)CC1=O	408660742	VEWDDVMKGOIZBZ-ZDUSSCGKSA-N	490.310	2.133	0	40	JEAB	
O[C@@]1(COc2ccc(F)cc2)COCCN(Cc2ccc(OCCN3CCOCC3)cc2)C1	585274498	ZCZJKZQKONYDCM-RUZDIDTESA-N	460.546	2.179	0	40	JEAB	
COc1cnccc1C(=O)N1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)NC4CC4)n3C[C@H]12	1565556691	QXJNHLLERYYQEJ-LVXARBLLSA-N	472.549	2.373	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4cccc(OC(C)=O)c4)sc3nc2=O)cc1	2367868	HKQYUVTUSQXKOE-STZFKDTASA-N	463.515	2.364	0	40	JEAB	
CCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2c1=O	2654806	SLFFJNJVVVTIJN-MRXNPFEDSA-N	450.495	2.437	0	40	JEAB	
NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	4016464	GMYNNEZXCQSROD-GOTSBHOMSA-N	461.518	2.443	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N	6904944	OSOTXOMBOPRIPV-QGZVFWFLSA-N	491.570	2.171	0	40	JEAB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)ccc1O	9440190	QKXGHBRTBNDXRD-WEVVVXLNSA-N	468.915	2.500	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc2c(c1)CCC2	9465944	DVEJZGRFLRVMLJ-UHFFFAOYSA-N	474.535	2.187	0	40	JEAB	
CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(N2CCOCC2)cc1	9508831	YDBOWVHLNADRQY-UHFFFAOYSA-N	461.588	2.256	0	40	JEAB	
Cc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C)CC1	9508912	MUCVWALITVHSSA-UHFFFAOYSA-N	458.584	2.020	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)c1ccc(F)cc1	9579975	ITFNDGBFLMTYKD-QGZVFWFLSA-N	483.539	2.423	0	40	JEAB	
CCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3sc(C(=O)O)c(C)c3C(=O)O)CC2)cc1	9723137	XTCXMNOXQWFBJH-UHFFFAOYSA-N	494.591	2.481	0	40	JEAB	
CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)NC[C@H]2CCCO2)C(=O)N(C)C1=O	9974002	ZLQKLGHHIRAJCN-CQSZACIVSA-N	466.947	2.042	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1Cl	11978311	AWHSTUJAZCBFFX-UHFFFAOYSA-N	460.917	2.225	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NCc1cccs1	13063165	MGTMHNOBVHAGNO-IHVVCDCBSA-N	457.961	2.139	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCc2ccccc2C1	14083813	WOTQHYRXQHSCRD-UHFFFAOYSA-N	455.536	2.354	0	40	JEAB	
O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	14128906	OACRHGVHEMQYQQ-UHFFFAOYSA-N	499.589	2.302	0	40	JEAB	
CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)c2ccccc2O1	15327697	UKXUOIWTGUDDAQ-QFIPXVFZSA-N	457.552	2.468	0	40	JEAB	
C[C@H]1C(=O)N(CC(=O)c2ccc(CCNS(C)(=O)=O)cc2)C(=O)N1c1ccc(Cl)cc1	15514069	YJPBDMSPZOYVEO-AWEZNQCLSA-N	463.943	2.472	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)cc1C	15884148	DVTUQNUQSVRCMD-UHFFFAOYSA-N	467.530	2.477	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	16187602	CWIZJEMACSPDSQ-UHFFFAOYSA-N	495.985	2.042	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)c(OC)c1	16944724	GXHPXOJLQGNZDF-UHFFFAOYSA-N	460.490	2.457	0	40	JEAB	
CCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O	17175070	NTASHEHKAWWKIG-QGZVFWFLSA-N	467.931	2.240	0	40	JEAB	
Cc1sc2nc(CN3CCN(CC(=O)Nc4ccc(N5CCOCC5)cc4)CC3)[nH]c(=O)c2c1C	22927379	ODCWNCHPJXJGPC-UHFFFAOYSA-N	496.637	2.194	0	40	JEAB	
Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C	32738614	LOQIMPNMWMSRMQ-INIZCTEOSA-N	458.540	2.281	0	40	JEAB	
CCc1nn2c(=O)cc(CN3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)nc2s1	32814484	SVHBDIDWUJXQSU-UHFFFAOYSA-N	459.597	2.451	0	40	JEAB	
O=C(NCC1CC1)[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1	40146798	MBRUFVHBILAKHM-QFIPXVFZSA-N	473.639	2.341	0	40	JEAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3c(C)cccc3C)nc12	48988881	JXNWOKHAXCBEAL-SFHVURJKSA-N	490.564	2.371	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)NCc1ccc(F)cc1	64775061	DLVHGQUTYQZIHE-UHFFFAOYSA-N	463.513	2.386	0	40	JEAB	
CN([C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1)S(C)(=O)=O	225838240	HAURGVUXFZDZNU-LJQANCHMSA-N	451.570	2.042	0	40	JEAB	
CN1CCC(Cc2ccccc2)(C(=O)N2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)CC1	257206880	BFHOCRBKDNIVRA-UIOOFZCWSA-N	462.638	2.335	0	40	JEAB	
O=C(NS(=O)(=O)c1ccccc1Br)c1cccc(N2CCCCS2(=O)=O)c1	257248814	JFHRPMBAYNRGFX-UHFFFAOYSA-N	473.370	2.498	0	40	JEAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1	408661520	WEKLGADFGJTNHN-MRXNPFEDSA-N	470.478	2.415	0	40	JEAB	
COc1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1	408712960	DJTFTFVRUQATQV-UHFFFAOYSA-N	461.540	2.133	0	40	JEAB	
COc1cc([C@@H](CC(=O)NC2CCN(c3ncccn3)CC2)c2oc(C)cc(=O)c2O)ccc1O	524731740	JAQAPMOHOZKOQX-GOSISDBHSA-N	480.521	2.465	0	40	JEAB	biogenic
Nc1cc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)ccn1	643575009	IKMCJEABTIEGBT-UHFFFAOYSA-N	452.555	2.584	0	40	JEAB	
COc1ccc2nc(NS(=O)(=O)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)sc2c1	1554499836	IJHRVRIMKBKHDR-GFCCVEGCSA-N	456.571	2.279	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	724094	JJFWQXORILLYQW-OLROSQPISA-N	452.488	2.235	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)N1CCOCC1	1088443	GXXVYEASWGMTIQ-HXUWFJFHSA-N	451.570	2.018	0	40	JEAB	
CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OC	2253012	RZOBSXJMRRGAGR-MOSHPQCFSA-N	451.504	2.066	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1	3202903	HRFHTXJEWRBUHG-UHFFFAOYSA-N	487.563	2.314	0	40	JEAB	
CCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)N3CCC[C@H]3CO)[C@H](O)CC[C@@H]2[C@]1(C)CO	4236707	JMLCTRGZCMWPMW-FGXQUKBJSA-N	454.608	2.050	0	40	JEAB	biogenic,in-vitro
COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(C3(O)CCCC3)nn2)CC1	8254425	UZIUWFVNMIAJQH-VSKRKVRLSA-N	494.640	2.108	0	40	JEAB	biogenic,in-vitro
Cc1noc(Cn2c(=O)c3cc4c(cc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)OCO4)n1	8593920	SMIBDHLCYUDBLQ-UHFFFAOYSA-N	477.477	2.394	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)c1ccc3c(c1)OCCCO3)c(=O)n2Cc1ccccc1	8746247	MSQIKGHIWNVPPP-UHFFFAOYSA-N	460.490	2.472	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1	8900493	OXMYIDADFLWRFI-LJQANCHMSA-N	457.581	2.279	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)Cn2nc(-c3cccc(OC)c3)c3sc(C)nc3c2=O)CC1	8955862	AAEXFQKNQJOCCC-UHFFFAOYSA-N	471.539	2.138	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1C(=O)N1CCCC1	9192242	FOEVHIWOVVHKLV-UHFFFAOYSA-N	459.568	2.451	0	40	JEAB	
C[C@H]1CSC(N(C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccc(Cl)cc2)=N1	9224086	VMNGNTBKLITNTP-ZDUSSCGKSA-N	474.974	2.392	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C	9282935	VMOPXEAPQRVSMW-CQSZACIVSA-N	467.569	2.158	0	40	JEAB	
CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1	9487414	ANSJCSQVQVBJFG-SFHVURJKSA-N	494.591	2.298	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(CN2CCCC2=O)c1	9789216	JNTIUSISNGMHJR-UHFFFAOYSA-N	473.551	2.091	0	40	JEAB	
CC[C@H](Oc1ccccc1)C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	10708147	OMMMITOBVLETLN-IBGZPJMESA-N	487.601	2.080	0	40	JEAB	
COc1ccccc1CCNS(=O)(=O)c1cc(N2CCCCS2(=O)=O)ccc1OC	12004675	ADIFAFHPYYBSIU-UHFFFAOYSA-N	454.570	2.155	0	40	JEAB	
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)NCCN1CCNC1=O	12482029	YQLFPOOLHMKIPO-ROUUACIJSA-N	457.600	2.267	0	40	JEAB	biogenic,in-vitro
COc1cc(OC)c(N2C[C@H](C(=O)O[C@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)CC2=O)cc1Cl	12774900	WZHNETWUFBIBCN-LXTVHRRPSA-N	468.934	2.278	0	40	JEAB	
Cc1ccc(N2C(=O)N(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)C(=O)[C@H]2C)cc1	13098365	GHPPMOJTBUUMQE-LJQANCHMSA-N	456.568	2.425	0	40	JEAB	
Cc1ccccc1N(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13503142	HLOKYEPJBLJYQW-UHFFFAOYSA-N	459.499	2.355	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c1	13683393	XGTOCUXXSDHOHI-UHFFFAOYSA-N	464.496	2.207	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1	14232277	TZBXXTKBWTZSKB-SJLPKXTDSA-N	472.567	2.189	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	16010249	JBSPXJAOOCZBFC-WKVINZIJSA-N	494.935	2.042	0	40	JEAB	
NC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3F)n2N)sc2c1CCC2	16788588	MQBMHFVGJYQGOP-UHFFFAOYSA-N	462.532	2.090	0	40	JEAB	
CCN(c1ccc(OCC(=O)NCCCN2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	19938060	MLCCIWDRONFNLQ-UHFFFAOYSA-N	475.611	2.428	0	40	JEAB	
O=C(c1ccc(CS(=O)(=O)N2CCOCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1	20488590	PULPXJDVZOHCBR-UHFFFAOYSA-N	463.987	2.464	0	40	JEAB	
O=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1	23908107	PCKIOCNXZAFPOL-NRFANRHFSA-N	461.565	2.053	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(OCC(N)=O)c(OCC)c2)cc1	36612684	FFTJCYTYUAUGJM-JOCHJYFZSA-N	496.520	2.393	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(OC)cc3[nH]c2=O)N2CCC(O)CC2)cc1	57594713	VJVWJWLPCRCKPG-QHCPKHFHSA-N	476.537	2.126	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)NCc3ccccc3)n2CCc2ccccc2)n(C)c1=O	65501986	JDCYQYHPWBRSJT-UHFFFAOYSA-N	463.563	2.085	0	40	JEAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N(C3(c4nnnn4-c4ccc(Cl)cc4)CCCCC3)C[C@@]23C=C[C@H]1O3	100235783	BMGGZLWHFMWCMN-SVQXRNPESA-N	455.902	2.342	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)NC(=O)N[C@@H]1c1cccs1	102128078	FFQBZGXTQBEZHC-BIENJYKASA-N	489.550	2.028	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)s1	223799746	SHYPYFXPMAPFTI-UHFFFAOYSA-N	458.587	2.297	0	40	JEAB	
O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1	225381763	UVDYREUUFMFGBA-QUCCMNQESA-N	475.467	2.144	0	40	JEAB	biogenic,in-vitro
O=C1CO[C@]2(CCCN(C(=O)c3ccnc(N4CCOCC4)c3)CC2)CN1Cc1ccccc1	257258127	KSMDTDWBDRLJRF-SANMLTNESA-N	464.566	2.342	0	40	JEAB	
CC(=O)N[C@@]12CN(C(C)=O)CC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc3c(c1)OCCO3)C2	257291259	QGGUVSHJSATBML-GDKKVTFASA-N	492.576	2.197	0	40	JEAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)NCc1ccccc1	408615613	RGGDKTRUVUBRNJ-SIKLNZKXSA-N	451.523	2.030	0	40	JEAB	
C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CC[C@@](C)(CCO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC3=CC[C@H]12	618005684	MHRXJYCBHPYIQC-IBCLDSJESA-N	482.614	2.227	0	40	JEAB	biogenic,in-vitro
COc1ccc(-c2coc3cc(OCCOCC(=O)O)cc(OCCOCC(=O)O)c3c2=O)cc1	2060999839	ZSCPBZGCDFYKPY-UHFFFAOYSA-N	488.445	2.429	0	40	JEAB	
COc1ccc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1	1335383	OGTUHWHKNGTEFI-SFHVURJKSA-N	462.499	2.282	0	40	JEAB	
CCCc1cc(=O)oc2cc(OCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12	2111508	XROQVGLKUMWXNI-IQGLISFBSA-N	456.539	2.394	0	40	JEAB	biogenic
CCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O	2625594	XUZUFLNMDFZRIX-UHFFFAOYSA-N	450.480	2.260	0	40	JEAB	
O=C(OCC(=O)N1CCCCC1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F	3371356	IUOBLIGGZCKKEW-HXUWFJFHSA-N	460.527	2.497	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)NC(=O)NC12CC3CC(CC(C3)C1)C2	8705005	NQHDEYGJYSRXPQ-FACINGSZSA-N	452.511	2.011	0	40	JEAB	
CC(C)C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)c2ccccc2C1=O	9443711	MPKDZDYBKNGITG-NRFANRHFSA-N	485.562	2.357	0	40	JEAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCCOc1ccc(Br)cc1	9463940	QKQVICOTAQFZIS-LBPRGKRZSA-N	453.314	2.498	0	40	JEAB	
C[C@H]1Oc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc2NC1=O	9752362	UBFFDJOHBSRJQP-CQSZACIVSA-N	487.534	2.217	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C)cc1	12342411	KKGBDFRGQIEHFE-UHFFFAOYSA-N	484.571	2.345	0	40	JEAB	
O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)NCc2cccs2)cc1	12483966	FWHNRWORMMYYER-UHFFFAOYSA-N	466.562	2.434	0	40	JEAB	
O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)Nc1ccc2c(c1)OCCO2	12879814	XAEIFODLXDUKHI-UHFFFAOYSA-N	491.547	2.351	0	40	JEAB	
COc1ccc(CCN(C)C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1OC	12973317	JMGINJVMHQGIBN-UHFFFAOYSA-N	472.538	2.265	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O	13061776	WOWKPOYJRRCQFK-HSZRJFAPSA-N	470.551	2.267	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1	13502829	AHTXGDQMEWWTOW-NFBKMPQASA-N	491.585	2.457	0	40	JEAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@@H](C)C(=O)O	15013221	VRHDZGDUAKOJQD-RGZVIEDOSA-N	457.414	2.218	0	40	JEAB	
Cc1ccc(-c2noc(C(=O)NCCNC(=O)Cn3nc(C)c(Br)c3C)n2)cc1	15082017	RVDFGNHHMLXXOE-UHFFFAOYSA-N	461.320	2.167	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)c1	15091968	WCMCGDGOVYPURH-UHFFFAOYSA-N	456.524	2.036	0	40	JEAB	
COc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(OC)cc2)cc1	16945134	PFAUJYILCDCROF-UHFFFAOYSA-N	479.518	2.227	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cccc(Cl)c2)cc1	22934774	CCIPCHMQABOHJO-UHFFFAOYSA-N	495.045	2.298	0	40	JEAB	
O=C(Nc1ccccc1-c1nnnn1C1CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	24761550	RIILKOOQZONJHH-UHFFFAOYSA-N	472.502	2.087	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)CC1	28209597	PBYVRNMWDSASOP-HXUWFJFHSA-N	457.552	2.032	0	40	JEAB	
COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccnc2)cc(OC)c1OC	34782279	WHJGKYMUZBYMGY-CLCXKQKWSA-N	455.389	2.211	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCC1	34858827	FLHMFRNKQFTXHZ-RMKNXTFCSA-N	475.636	2.491	0	40	JEAB	aggregator
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1cccc(N2CCCC2=O)c1	35414255	UMSZZFBSCJYZJV-UHFFFAOYSA-N	472.567	2.010	0	40	JEAB	
CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@H]1c1cccc(Br)c1	67286219	RBYLCYXBFPASHK-SFHVURJKSA-N	451.365	2.258	0	40	JEAB	
COc1ccc(N2C(=O)NC(=O)/C(=C(/C)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1	101050182	PJZYLNOPUZONTJ-XMHGGMMESA-N	461.478	2.462	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1F	113965397	LPBHRXKCLLACIK-UHFFFAOYSA-N	463.531	2.483	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3c(OC)cccc3OC)C2)cc1OC	222571090	GPPRYYUBPGXXGT-MRXNPFEDSA-N	478.567	2.438	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222946276	WTODBMXRTHVTAX-OAQYLSRUSA-N	459.568	2.209	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2O1	226043322	MRUDGKFKCXBSLJ-NRFANRHFSA-N	454.504	2.428	0	40	JEAB	
CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCCN2CC(=O)Nc2ccn(C)n2)n1	257284553	PDCQXLXJWDIMLB-LJQANCHMSA-N	462.558	2.208	0	40	JEAB	
CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)Cn3cccn3)C2)CC1	257330116	XMXNNXLDINTNPS-DEOSSOPVSA-N	474.005	2.388	0	40	JEAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1ccc(F)cc1	408616371	YEKOXYOHBWAZLJ-IERDGZPVSA-N	455.486	2.491	0	40	JEAB	
Cc1ccc(Cl)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1C(=O)C(Cl)(Cl)Cl	575424477	ANNNYSXMNQKYIZ-NXEZZACHSA-N	469.195	2.279	0	40	JEAB	
O=S(=O)(NC[C@H]1CCCO1)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC[C@H]3CCCO3)ccc1-2	633542	OKBSCCXYADVWOD-RTBURBONSA-N	492.619	2.172	0	40	JEAB	
Cc1[nH]c2ccc(CNS(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2c1C	922603	HARMADXBCTXPGP-UHFFFAOYSA-N	463.581	2.284	0	40	JEAB	
CC1(C)O[C@@H]2[C@@H](C3N(c4ccccc4)CCN3c3ccccc3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	1579973	ZZNMJLXVXYHJTK-JTOYRKQZSA-N	476.533	2.307	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1cnn(C)c1C	2787172	IGQJKIPELXTMAV-CTJNPYBDSA-N	460.918	2.243	0	40	JEAB	
COc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)c3=O)cc1	8849183	PXOJHNKQHDVCEE-UHFFFAOYSA-N	461.400	2.223	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	8861032	SKOCVBPJGNYWMO-HSZRJFAPSA-N	470.551	2.059	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3COc4ccccc4O3)CC2)cc1	9244531	NWUPVERIIZSHNP-LJQANCHMSA-N	458.536	2.246	0	40	JEAB	
O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	9469224	IKWLRUCBGUHMQR-CQSZACIVSA-N	472.493	2.438	0	40	JEAB	
O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1	9508642	DZYNZTJVMXRKNN-FQEVSTJZSA-N	492.605	2.466	0	40	JEAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)C2=O	9915531	SFEVJGIKZGWQIQ-ZUOKHONESA-N	477.568	2.383	0	40	JEAB	
CC(C)NC(=O)C(=O)N1CCN(CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CC1	13109525	VJNJWYHDSCWLMP-UHFFFAOYSA-N	496.633	2.465	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	16012783	REEZZPMNYMBZSP-XITLKHQFSA-N	487.343	2.098	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)c1	16263087	QPBIMVUMXCIUQR-OAQYLSRUSA-N	492.001	2.172	0	40	JEAB	
O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	20938217	FCXQFONCNCXEPL-IBGZPJMESA-N	467.607	2.378	0	40	JEAB	
O=C(Nc1ccc(F)cc1)c1nnc(CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)s1	22893300	ZHVCUEIUKRAVEG-UHFFFAOYSA-N	482.607	2.168	0	40	JEAB	
COc1ccc(C)cc1CN(C)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	24324927	RNTHFZSRIUKEIX-UHFFFAOYSA-N	473.595	2.275	0	40	JEAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NCc1ccccc1	31004764	BEQQZZZDBDNDJC-UHFFFAOYSA-N	484.500	2.038	0	40	JEAB	
Cc1cnc2c(c1N1CCN(C(=O)c3ccco3)CC1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2C	36685808	XEKKGSDQNGMGJF-UHFFFAOYSA-N	477.496	2.146	0	40	JEAB	
O=C(CNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1)Nc1ccc2[nH]c(=O)[nH]c2c1	39559650	ORUMSKZQMSCYIP-UHFFFAOYSA-N	459.441	2.340	0	40	JEAB	
C[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)O	106362085	XOGLLGHDZUIKHM-YRVBIOPVSA-N	455.504	2.107	0	40	JEAB	biogenic
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224218279	MMFRKRPFHBVEPP-FQEVSTJZSA-N	471.579	2.473	0	40	JEAB	
CC[C@H](NS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1)c1ccc(S(C)(=O)=O)cc1	224578459	XOSVJCVJCVDEBY-KRWDZBQOSA-N	480.564	2.182	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)n1	226008412	URMFLMQJUWTIDD-UHFFFAOYSA-N	455.581	2.484	0	40	JEAB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C)CC2=O)c1	408656230	MXYKESBLZCWWGT-OAHLLOKOSA-N	489.912	2.341	0	40	JEAB	
COc1ncc(CN2CCC3(CCCCc4ccccc4OCCNC(=O)[C@H](C)NC3=O)CC2)cn1	643561637	XZRHSEPGVQAOJO-FQEVSTJZSA-N	495.624	2.494	0	40	JEAB	
COc1ccc([C@@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2oc(C)cc(=O)c2O)cc1	1547139354	OHVYYIUIPDYSAT-LJQANCHMSA-N	479.489	2.038	0	40	JEAB	biogenic
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2)C[C@@H](C)O1	4144850	XGRZXJQCDMZTQM-HUUCEWRRSA-N	476.507	2.009	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	8749531	TWMBIPMCTOVLGO-WBVHZDCISA-N	498.561	2.376	0	40	JEAB	
COc1cc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC	9190010	YOORSRHNPSUEKD-SFHVURJKSA-N	455.511	2.299	0	40	JEAB	
COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9289168	GXUNTRQJDNNWSK-IZZDOVSWSA-N	461.565	2.243	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ncccn2)CC1	9714080	FBFNYGUMDHQANE-DHZHZOJOSA-N	455.584	2.403	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)C1	9781614	QYYSIVXJLRSUIB-HUUCEWRRSA-N	451.570	2.253	0	40	JEAB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NCc2ccco2)c1	9973176	OBHJRYRNKHQQKC-NHCUHLMSSA-N	497.456	2.449	0	40	JEAB	
O=C(CCN1C(=O)Cc2ccccc2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	10031211	YNXOZBUNYNDEKS-UHFFFAOYSA-N	455.536	2.415	0	40	JEAB	
O=C(NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21)[C@H]1COc2ccccc2O1	11666052	ZVTUPYUZKZOYGS-HSZRJFAPSA-N	485.548	2.109	0	40	JEAB	
C[C@@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12810746	PTTAUAMBDIQBCB-CYBMUJFWSA-N	495.941	2.459	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c2ccc(F)cc2N1	12897342	ALPUEVMDDJZJGP-AWEZNQCLSA-N	453.442	2.063	0	40	JEAB	
O=C([C@H]1CN(C(=O)CCCn2c(=O)oc3ccccc32)c2ccccc2O1)N1CCOCC1	12907317	FSDNGBJUXSRBJE-OAQYLSRUSA-N	451.479	2.028	0	40	JEAB	
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1	14183244	OXBQIRMWQSHBKG-UHFFFAOYSA-N	473.577	2.464	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC	16024944	ZXWNEDKHSDGJBB-AXKBOEGJSA-N	469.925	2.340	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3	16050338	YNBJPGICEJKZST-HNNXBMFYSA-N	498.561	2.085	0	40	JEAB	
CCOc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccccc2)cc1	17307898	LHLGIBAJJWWGNT-UHFFFAOYSA-N	478.534	2.364	0	40	JEAB	
CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1	20031076	SXQMXINXORPUHD-UHFFFAOYSA-N	479.624	2.188	0	40	JEAB	
COc1ccc(OC)c([C@H](c2nnnn2CCc2ccc(OC)c(OC)c2)N2CCN(C)CC2)c1	22930017	IGZXSSJWCGNAEG-XMMPIXPASA-N	482.585	2.287	0	40	JEAB	
CC(=O)NCc1ccc(-c2nc(NC(=O)c3ccc4c(=O)n(C)c(=O)n(C)c4n3)sc2C)s1	23151007	RRXNPNMJYBBYSU-UHFFFAOYSA-N	484.563	2.014	0	40	JEAB	
CCOC(=O)c1sc2ncn(CC(=O)NCC(=O)Nc3c(C)cccc3C)c(=O)c2c1C	23474293	IYSVAKWPAAYTKI-UHFFFAOYSA-N	456.524	2.315	0	40	JEAB	
Cc1cc(N2CCN(C(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)n2ncnc2n1	24768508	BLVDZRSWVDLGQZ-HNNXBMFYSA-N	498.638	2.318	0	40	JEAB	
COc1ccc([C@@H](NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c2nccn2C)cc1	29132991	FUXXAYYRLFDTGZ-HSZRJFAPSA-N	461.522	2.191	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nnc(C)c(O)n2)cc1S(=O)(=O)N1CCCCCC1	32911224	RHCIBOUZTZNYRZ-UHFFFAOYSA-N	451.574	2.490	0	40	JEAB	
Cc1cc(C)n(-c2ccc(SCC(=O)N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)nn2)n1	36033947	TVZROEPSFYFUBZ-UHFFFAOYSA-N	483.573	2.293	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1	38772617	LAVSIVPDVQMVHO-UHFFFAOYSA-N	489.579	2.299	0	40	JEAB	
CS(=O)(=O)c1nc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c2ccccn12	48311372	UDDWOGZNNLMDKQ-UHFFFAOYSA-N	457.537	2.436	0	40	JEAB	
Cn1nc(Br)c2c(=O)n(CC(=O)Nc3ccc(C(=O)NC(C)(C)C)cc3)cnc21	58294694	KNEPVVXRDIVHOU-UHFFFAOYSA-N	461.320	2.060	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]32)cc1OC	101169739	COCYBWVCJDIOMQ-ROUUACIJSA-N	461.837	2.428	0	40	JEAB	
O=C1O[C@@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)C1=O	104247021	KKPVYXQWUJKHES-GOFCXKROSA-N	475.236	2.280	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222601926	IKYINAYNNBICJF-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
CC(C)CSc1nnc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1	223459847	GXLQVPPWWOWPEX-UHFFFAOYSA-N	458.587	2.462	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223978648	QNUKTFHZNKPNCC-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccccc1Cl	225749957	RLGQICQNAUBEFP-UHFFFAOYSA-N	482.986	2.497	0	40	JEAB	
COc1cc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)ccc1OCCCN(C)C	257261646	LIGHIDVGXDPDNJ-DQEYMECFSA-N	468.642	2.393	0	40	JEAB	
Cc1c(C)c2ccc(OCC(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(C)c2oc1=O	524730267	BUOAJNMTWQGLHC-UXHICEINSA-N	477.561	2.494	0	40	JEAB	biogenic
O=S1(=O)CC[C@H](N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1	575424008	QTLFBMBSHOXQAV-OALUTQOASA-N	475.654	2.099	0	40	JEAB	
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@@H]4CN(C(C)=O)CCN4)CC3)n2)s1	585263115	LZHCPCSSFWUDIS-SFHVURJKSA-N	457.604	2.156	0	40	JEAB	
CCCCn1c(N)c(N(CCC)C(=O)Cc2cc(Cl)c3c(c2)OCCO3)c(=O)[nH]c1=O	8719173	VYTDNCAUMUUVCM-UHFFFAOYSA-N	450.923	2.329	0	40	JEAB	
CSCC[C@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12	9059834	YCSGZMBRTNDCDG-AWEZNQCLSA-N	496.431	2.280	0	40	JEAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)OCc1ccccc1	9411024	VPEUQBHPIFIQAY-SJORKVTESA-N	460.533	2.234	0	40	JEAB	
Cc1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)N1CCOCC1	9631298	RROFPDWMWXUSLU-UHFFFAOYSA-N	498.652	2.075	0	40	JEAB	
O=C(CN1CCSc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9847255	YUWRJRCGBZNTAI-UHFFFAOYSA-N	489.619	2.293	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)CSc1nnc2n(C)c(=O)c3ccccc3n12)c1ccccc1	10422894	GOPAXMIEUPXHFY-LJQANCHMSA-N	459.535	2.313	0	40	JEAB	
CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	12891950	KDVYUBWYWBGDQE-HXUWFJFHSA-N	453.580	2.380	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1	13758121	KWEFYHLMQCAPSI-BACDZXNISA-N	471.620	2.444	0	40	JEAB	
O=C(OCCCn1c(=O)[nH]c2ccccc21)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	14013893	DRKFWWUILAIJOD-UHFFFAOYSA-N	468.535	2.124	0	40	JEAB	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	15957231	JZUUTNCIGMILIY-TWFFJXMTSA-N	451.866	2.500	0	40	JEAB	biogenic
Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1	20638969	JIWFQPYTHNOKPP-QFIPXVFZSA-N	484.000	2.126	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)c(OC)cc1N(C)S(C)(=O)=O	22251417	BCPGKFIAUSKSNH-UHFFFAOYSA-N	482.511	2.156	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(OC)cc1OC	35373980	MJKVZUHSSXJVPY-UHFFFAOYSA-N	477.521	2.392	0	40	JEAB	
O=C1CCCC(=O)N1CCS(=O)(=O)N1CCC[C@H](c2nnc(-c3ccccc3F)s2)C1	77177506	LHCFANNQCALJKD-AWEZNQCLSA-N	466.560	2.393	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(F)c(Cl)c4)[C@H]3C2=O)cc1OC	101169860	OBGZTMKLXYHPSV-ZWKOTPCHSA-N	461.837	2.428	0	40	JEAB	
COCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)c(OC)c1	217469563	RXZHAPSPOABPPG-UHFFFAOYSA-N	452.529	2.371	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223389639	ZNXBFJXEIIIACN-IBGZPJMESA-N	465.547	2.154	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)s1	224568928	UONQINBLWCSNCZ-VIFPVBQESA-N	464.978	2.250	0	40	JEAB	
CN(C(=O)CCc1nc2ccc(Cl)cc2[nH]1)[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257341596	ZKZPEZHBLYMULJ-FTRWYGJKSA-N	468.949	2.484	0	40	JEAB	
Cc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)N(C)C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1	257342764	ZQBNQWOLTUDGTC-VWLOTQADSA-N	480.569	2.188	0	40	JEAB	
NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)CC1	408557238	FVETZJPRHZBGRQ-UHFFFAOYSA-N	496.383	2.353	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCO2	408704368	MNXOVAJNYLCPQT-UHFFFAOYSA-N	459.568	2.306	0	40	JEAB	
O=S1(=O)C[C@@H](N(c2cccc(O)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H](O)C1	575422702	CCFPULGJENLFDV-CVEARBPZSA-N	452.337	2.052	0	40	JEAB	
O=C(/C=C/c1ccc2c(c1)OCO2)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	2620681	RTCDTOGHAPEWPH-KRXBUXKQSA-N	492.937	2.158	0	40	JEAB	
CCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nnc1-c1ccccc1OC	2664839	WLXMGNFKUYAFLZ-UHFFFAOYSA-N	472.571	2.047	0	40	JEAB	
Fc1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccc5c(c4)OCO5)CO[C@H]23)cc1	4259807	QOXRORDPUUFICF-ILRDRHFLSA-N	486.485	2.027	0	40	JEAB	biogenic,in-vitro
CCOc1ccc(NC(=O)C[S@](=O)CC(=O)N(CC(=O)NC(C)(C)C)C2CCCC2)cc1	6601170	VBEVAOXIKJKJJT-JGCGQSQUSA-N	465.616	2.458	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N1CC(=O)Nc2ccccc21	8985290	RCPMXEUMDGNBTL-OAHLLOKOSA-N	489.525	2.143	0	40	JEAB	
CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9125648	CELQOODLTLGWMH-UHFFFAOYSA-N	498.964	2.009	0	40	JEAB	
O=C1NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@@H]32)C(=O)N1CCc1ccccc1	9242960	CLZFNFFFJBOKQT-NFQMXDRXSA-N	485.544	2.307	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(C(C)=O)c3)n2C)cc1	9327649	OTJWCPWAAUUYIE-IBGZPJMESA-N	483.550	2.221	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)c1	9577747	VLICJBSQGMXXFW-OAQYLSRUSA-N	494.013	2.169	0	40	JEAB	
O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9646582	YMDRENWPCYPQQY-UHFFFAOYSA-N	474.322	2.205	0	40	JEAB	
Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1ccncc1	9727275	NHQDZDVTTWWKSZ-UHFFFAOYSA-N	458.569	2.392	0	40	JEAB	
CCOc1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1	10031378	ICBNNPGUDOSFJA-UHFFFAOYSA-N	492.598	2.453	0	40	JEAB	
C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCOCC3)nc2)c1	12224268	XOWWUMNLSOPVHF-GOSISDBHSA-N	458.584	2.411	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1	12633878	AKVATGAGWMNUNV-QFIPXVFZSA-N	487.578	2.274	0	40	JEAB	
CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1	12786792	HUKLRNRSSPAMGK-UHFFFAOYSA-N	481.509	2.216	0	40	JEAB	
CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)CC1	13075584	IVCRMBNIQLWFEC-ZWKOTPCHSA-N	489.594	2.250	0	40	JEAB	
O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1)NCc1ccco1	13150949	LONAEACFWALNGU-UHFFFAOYSA-N	463.462	2.186	0	40	JEAB	
COC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)o2)nc1C	13496173	VSKQXCGVNHUMOM-UHFFFAOYSA-N	483.553	2.390	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1	13692473	BVXCFFJTNCZTBS-ZDUSSCGKSA-N	466.537	2.401	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1	13956135	NHOMUWLPPHVPNM-LJQANCHMSA-N	481.578	2.359	0	40	JEAB	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2	14184839	HHHWKULDPZBZNP-IXDOHACOSA-N	468.572	2.238	0	40	JEAB	
COc1ccccc1CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	14357146	ZJZONNBMQPTLJQ-UHFFFAOYSA-N	482.558	2.467	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	15557573	BGENNUDDLWCPHW-UHFFFAOYSA-N	476.620	2.262	0	40	JEAB	
COc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC	15700637	BHKDSBCQFNSLGS-UHFFFAOYSA-N	454.932	2.308	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O	15970089	KAMZZEXAJMOTQQ-YHZQYDDPSA-N	472.545	2.394	0	40	JEAB	biogenic
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	16009836	CGJBTXKHANZNPI-XITLKHQFSA-N	487.343	2.492	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN(C(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)CC1	18128508	NJQVDSFSNDGKBP-QGZVFWFLSA-N	473.599	2.389	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)N(C)C)c1	19867460	RVHWWLNZVBFPOL-UHFFFAOYSA-N	494.639	2.339	0	40	JEAB	
CCCCN1C(=O)c2ccc(C(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)cc2C1=O	23054839	WYZCSRZZTURJGM-UHFFFAOYSA-N	485.562	2.034	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)cc1	23100718	SYBPPEBVLCYHEV-UHFFFAOYSA-N	485.606	2.206	0	40	JEAB	
O=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1	23908104	PCKIOCNXZAFPOL-OAQYLSRUSA-N	461.565	2.053	0	40	JEAB	
COc1ccc(OCCN(C)CC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)cc1	25053238	GPDJOCYRJMBTJZ-UHFFFAOYSA-N	461.584	2.236	0	40	JEAB	
COc1ccc(C(=O)N[C@H](C(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)C(C)C)cc1	25340853	XXHOUKGMGOCDGR-QFIPXVFZSA-N	453.539	2.238	0	40	JEAB	
CN(C)S(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F	30753145	CULYFYMVRGSJDH-UHFFFAOYSA-N	454.955	2.441	0	40	JEAB	
COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Cl)cc1Cl)C(=O)OC	31808495	HTZWRPJBXAZPOU-WMLDXEAASA-N	455.298	2.478	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)sc(C)c1CC	32954431	WNYWGNUZWBOEIO-GGNLRSJOSA-N	474.535	2.084	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1)N1CCCCC1	35349089	NITLPNOGMUXRRR-UHFFFAOYSA-N	476.643	2.022	0	40	JEAB	
COC(=O)c1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(OC)cc5)nn4ccn3c2=O)cc1	38487555	YHNSDHIGEFCKDB-UHFFFAOYSA-N	472.461	2.245	0	40	JEAB	
Cc1ccc(NC(=O)CNc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1CCOCC1	57529517	XCTCOLCTRHPGCU-UHFFFAOYSA-N	471.535	2.481	0	40	JEAB	
CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC(=O)NC(C)C)nc12	64581262	MXDUTAWQHSQWQP-UHFFFAOYSA-N	496.612	2.444	0	40	JEAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(C(=O)OC)ccc21	100872422	NLQGJAYXQWDNQL-DQRAZIAOSA-N	477.564	2.127	0	40	JEAB	
COc1ccc(N2C(=O)C[C@H](N3CCC(C(=O)Nc4ccccc4O)CC3)C2=O)c(OC)c1	101490848	HBJGRPRJSUOMCO-IBGZPJMESA-N	453.495	2.392	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c1	138695767	DNBKNJSDXLXGLA-INIZCTEOSA-N	457.870	2.218	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCC1	223850204	PLIOZOWLQJIVOK-OAHLLOKOSA-N	466.581	2.374	0	40	JEAB	
CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O	224579806	DXZYBOWTBNUPLV-QHCPKHFHSA-N	475.611	2.388	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1	226077205	LEYHBTSPVYUZOK-KRWDZBQOSA-N	465.597	2.251	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	408657163	GLFRAZGNWBANLG-FHQLIMNDSA-N	470.522	2.402	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CC[C@@H]4[C@@H](CCCCN4S(C)(=O)=O)C3)CC2)c1	585283981	QASJXGIVWVTAPN-SIKLNZKXSA-N	451.633	2.163	0	40	JEAB	
CCOc1ccc(CN2CC[C@H]3NC(=O)CNC(=O)C4(CC=CC[C@H]3C2)CCN(C(C)=O)CC4)cc1	2037818744	YEVFUNKQQAFLQI-UKILVPOCSA-N	496.652	2.487	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	724091	JJFWQXORILLYQW-ZMUHTPIZSA-N	452.488	2.235	0	40	JEAB	
CC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	930462	KBDYHOZJWASCBW-UHFFFAOYSA-N	477.546	2.415	0	40	JEAB	
C[C@H](Sc1nncn1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2629589	UODURQXHAAQNSH-INIZCTEOSA-N	473.580	2.408	0	40	JEAB	
COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)CSC)[C@H]2C(=O)N3)c(OC)c1	8296635	LLPDQNSWORZWBL-RXVVDRJESA-N	455.536	2.385	0	40	JEAB	biogenic,in-vitro
CC(C)CN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)[C@@H]1CCS(=O)(=O)C1	9128192	HWTYSEQWVHICSB-LJQANCHMSA-N	497.573	2.214	0	40	JEAB	
O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9252836	NAFVOVNNUPPICC-DAFODLJHSA-N	492.937	2.386	0	40	JEAB	
CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)[C@@H]1CCS(=O)(=O)C1	9493249	SMOKNCKDEYHACD-CQSZACIVSA-N	481.983	2.429	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c1	9562510	FNCXFWVQILNYNQ-ZHRRBRCNSA-N	464.588	2.465	0	40	JEAB	
CSc1ncccc1C(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9580641	AXDVNPAYYJACFR-AWEZNQCLSA-N	465.553	2.008	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1	9884281	NELSORAJYULPNI-UHFFFAOYSA-N	483.594	2.272	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3ccc(NC[C@H]4CCCO4)nn3)CC2)cc(OC)c1OC	10213392	KYQZYYNYEPMYDO-QGZVFWFLSA-N	457.531	2.056	0	40	JEAB	
Cc1ccc(CN2C[C@H](C(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)CC2=O)cc1	12552758	REYVMBZIUNYZIH-GOSISDBHSA-N	477.533	2.155	0	40	JEAB	
CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1	12867795	CTNPNIYAQSYEGK-DVECYGJZSA-N	487.578	2.215	0	40	JEAB	
COCCN(C(=O)CNc1ccc(C(F)(F)F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13056697	UPIMDYPPLUYCIJ-UHFFFAOYSA-N	491.470	2.277	0	40	JEAB	
C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	13103076	RLBJMXHHBOVXJW-BMFAXAFESA-N	480.583	2.332	0	40	JEAB	
CCCCn1c(N)c(N(C(=O)CSc2nnc3n2CCCCC3)C2CCCC2)c(=O)[nH]c1=O	13121384	AMLMNRRLOYWESE-UHFFFAOYSA-N	475.619	2.305	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1	14824031	MDEUCIXVVLGOHY-UHFFFAOYSA-N	496.925	2.186	0	40	JEAB	
CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCc3cc(OC)c(OC)cc3C2)cc1	19820972	HDFOCSKQRWDCLZ-REWPJTCUSA-N	479.620	2.264	0	40	JEAB	
COc1ccc([C@H](c2nnnn2CCc2ccc(OC)c(OC)c2)N2CCN(C)CC2)cc1	22930003	USTKXIMNILVXOR-HSZRJFAPSA-N	452.559	2.278	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1NCCO)C(=O)c1ccc(Cl)cc1	23292487	KBOHIYWXZTXGOS-CYBMUJFWSA-N	454.932	2.423	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)Oc2ccc(Cl)cc21	30942437	YRKWYXFEILCISX-MGPUTAFESA-N	493.969	2.415	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1	35843313	JBYKRIKLSNXLGD-UBPTVHNVSA-N	451.454	2.274	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O	38753643	KNJGRLKVRGSFDZ-UHFFFAOYSA-N	485.559	2.024	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1cccs1	57415924	DTXSPFSQBCCUEH-NRFANRHFSA-N	470.551	2.076	0	40	JEAB	
COc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3sccc32)cc1	67673625	KODRHLIXIAFAAM-UHFFFAOYSA-N	479.514	2.327	0	40	JEAB	
O=C1CO[C@H](c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)[C@@H](CO)N1Cc1ccncc1	72321284	QJAZMECQTNGSSK-FYYLOGMGSA-N	471.510	2.483	0	40	JEAB	biogenic,in-vitro
CCCc1sc(NC(=O)CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)nc1C(=O)OC	101414226	CMAFAUVZGYCTHS-OAHLLOKOSA-N	456.524	2.472	0	40	JEAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225071652	ZDUZLUANJFIEKC-ZWKOTPCHSA-N	471.579	2.472	0	40	JEAB	
CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@H]1c1n[nH]cc1S(C)(=O)=O)C(=O)CO2	257218338	DCTWIOLWNVYOQJ-HNNXBMFYSA-N	460.556	2.200	0	40	JEAB	
O=C1CCCN1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCOCC2)C1	257260136	LBKWBXWPDCPGKF-RXVVDRJESA-N	477.989	2.197	0	40	JEAB	
COc1cc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c(OC)cc1Cl	260899562	MDWOLDFZDBBJCN-ZDUSSCGKSA-N	470.931	2.079	0	40	JEAB	
CC(C)NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704869	UTBWPUNAWBPKPR-OAHLLOKOSA-N	461.540	2.389	0	40	JEAB	
COc1ccc(OC[C@@H](O)CN(C)Cc2ccc(OCCN3CCOCC3)c(OC)c2)cc1	585271289	DTDFRCGOHKUVMP-NRFANRHFSA-N	460.571	2.287	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3ccc(N)nc3)CCOc3ccccc3C(=O)N(CC1)CC2	643574270	MGKIADIYHFIOKV-UHFFFAOYSA-N	479.581	2.337	0	40	JEAB	
O=C(CCc1ccccc1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1	2396177	CXSABDLTSHQCBH-OAQYLSRUSA-N	476.386	2.124	0	40	JEAB	
O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc2c(c1)OCO2	2652923	JOQUPPIRRJQMOS-UHFFFAOYSA-N	458.448	2.282	0	40	JEAB	
CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=N[C@]12c1ccccc1	8606835	DKVFGXRFHOVIDM-QNLVPBAESA-N	471.542	2.212	0	40	JEAB	
O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1	8747091	ARWCIACBASHRCK-UHFFFAOYSA-N	478.565	2.010	0	40	JEAB	
CSc1ncc(C(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1-c1ccccc1	9245362	RVYCLSVULPMTJV-UHFFFAOYSA-N	462.535	2.351	0	40	JEAB	
COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	9498543	QDAVOGOCCRTWLY-UHFFFAOYSA-N	465.959	2.002	0	40	JEAB	
C[C@H](OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)OCCO2	9884371	AFEDCSWUDHFRIU-HNNXBMFYSA-N	470.503	2.460	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccc(OC)cc2OC)n2nnnc2N1	10231895	XWBWTQQATUTENV-LJQANCHMSA-N	451.439	2.024	0	40	JEAB	
COc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc(Cl)c1OCC(N)=O	10816350	XFRMWSRPGIHBBB-UHFFFAOYSA-N	467.931	2.250	0	40	JEAB	
O=C(CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=CN2)N1CCC(Cc2ccccc2)CC1	12415804	MTHMIASRSOKORF-UHFFFAOYSA-N	461.565	2.084	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1	12532628	KUMIDDBWDNJETH-UHFFFAOYSA-N	452.916	2.465	0	40	JEAB	
COC(=O)c1cc(CNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)ccc1OC	12534226	VSJFYFAPEHJBAI-UHFFFAOYSA-N	461.521	2.023	0	40	JEAB	
COc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)cc1	13150047	ATSJUPAPKPYZJY-CYBMUJFWSA-N	477.568	2.169	0	40	JEAB	
O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1	13503199	XUJHRWVLUQJMPG-LJQANCHMSA-N	497.976	2.081	0	40	JEAB	
CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1	14139315	ZYTMRSQGKAKEJP-XMMPIXPASA-N	452.511	2.155	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2=O)c(OC)c1	14184842	UKOWBRPOOWCJBB-KBPBESRZSA-N	456.451	2.356	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2ccc(NC(=O)C3CC3)cc2)c1	14361625	GWBNGQBYWBOIGG-UHFFFAOYSA-N	472.567	2.434	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)C1	15270503	QYYSIVXJLRSUIB-GASCZTMLSA-N	451.570	2.253	0	40	JEAB	
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16012950	OLWPECOOXQOAQE-XQNUDUSMSA-N	487.343	2.180	0	40	JEAB	
O=C(NCc1nnc(S)n1-c1ccccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1	16957864	MUGRJEHNOHYFPR-UHFFFAOYSA-N	493.998	2.160	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccccc1OC	17832053	UANOXEYNSBQOED-FCHUYYIVSA-N	466.538	2.232	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc1	25765694	MKTYSOXFTACVRQ-UHFFFAOYSA-N	479.049	2.338	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1C(=O)NC(C)C	26112346	ORDVIROCQXDIQY-UHFFFAOYSA-N	461.540	2.107	0	40	JEAB	
O=C(N[C@@H](COc1ccccc1F)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	32936661	AUUFHVXUGGTIMK-XLIONFOSSA-N	473.526	2.228	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CN(C)Cc3ccccc3N3CCOCC3)CC2)cc1	35361566	UTUILLRKYQZDJB-UHFFFAOYSA-N	479.625	2.046	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)N[C@H](CC(=O)OC)c2cccc(Br)c2)ccc1OC	62569546	GAXMYWIUKDGSHS-OAHLLOKOSA-N	485.356	2.400	0	40	JEAB	
O=C(C[C@@H]1C(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21)Nc1ccc2c(c1)OCCO2	100243041	MADZMKASHCAONI-KRWDZBQOSA-N	473.489	2.168	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3ccccc3)C(=O)[C@H]24)no1	100436323	DKBNWCIOIARKGE-MKZAIUOTSA-N	450.495	2.191	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(F)ccc3n2C)cc1	100846715	CSGDYIIWJWEKQA-XTQSDGFTSA-N	481.571	2.404	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)sc2c1CC[C@H](C)C2	103067490	KJPJQVBIBXQECH-MELADBBJSA-N	476.551	2.316	0	40	JEAB	
COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]1[C@H]1C[C@@H]2[C@@H]2C(=O)N(CCC(=O)O)C(=O)[C@@H]12	169683344	IPTGDWJZBSSHEZ-CHOVLBTASA-N	486.571	2.393	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC)S(C)(=O)=O	222413769	KVZGDLDJOPIETK-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222512780	YHBLRBAQVPXNGL-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
CN(c1ccc(OCC(=O)NCc2nc(-c3ccccc3Cl)no2)cc1)S(C)(=O)=O	222644884	FTHLJXAQPBVEIQ-UHFFFAOYSA-N	450.904	2.481	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)CC1	224469744	SZJHPSGNWNXXLE-HNNXBMFYSA-N	453.511	2.477	0	40	JEAB	
Cc1c(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C	224853568	GQMAZKZSKWKGFD-INIZCTEOSA-N	458.540	2.286	0	40	JEAB	
CC1(C)C(=O)NCCN1C(=O)CCCC(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1Cc1ccccc1	257243970	IJISRHQSAONRRT-BUEREQSYSA-N	482.625	2.165	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1OC	260951404	XZBKOKOGRFKBTN-HUUCEWRRSA-N	484.596	2.139	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCO)S(=O)(=O)c1ccc(Cl)cc1)OCCO3	919640	SPSXCOIVXMZXHL-UHFFFAOYSA-N	450.900	2.136	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(C)C)C(=O)O	2107435	YXZRYSMUWFYTOW-VXKWHMMOSA-N	472.538	2.417	0	40	JEAB	biogenic
CCOC(=O)C1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)S[C@H]2CCC[C@H]12	2695027	GJVOABMELGVCKW-YJBOKZPZSA-N	496.607	2.136	0	40	JEAB	
O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)Nc1ccccc1	3239709	KYWVYQANRQZIOU-INIZCTEOSA-N	460.537	2.416	0	40	JEAB	
O=C1CN(C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccc2N1	3416573	WSXYIGQQOVKMSR-UHFFFAOYSA-N	476.466	2.206	0	40	JEAB	
Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1	8594515	HIMRTMDCWTTWRR-UHFFFAOYSA-N	475.596	2.170	0	40	JEAB	
C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N(C)Cc1cnn(Cc2ccccc2)c1	8747981	FUOIBAROITXDFT-NRFANRHFSA-N	481.622	2.285	0	40	JEAB	
COc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)c1	9095600	OYLOSOVSPHSIPS-OXJNMPFZSA-N	473.551	2.144	0	40	JEAB	
O=C(CSCC(=O)OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)Nc1ccccc1F	9743265	MUQLWUJNPRUETK-QGZVFWFLSA-N	494.566	2.261	0	40	JEAB	
COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1cccc(Br)c1)c(=O)n2C	12427944	XJQWRZZBQWWWIW-UHFFFAOYSA-N	487.310	2.160	0	40	JEAB	
Cc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)N2CCOCC2)o1	12850846	GTLAIIAOWIEMOZ-JQVVWYNYSA-N	491.610	2.189	0	40	JEAB	
COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(C)c12	13609940	UTIQYVGGUFNCOR-QHCPKHFHSA-N	492.528	2.472	0	40	JEAB	
COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC	22516267	HLBFKURROZVLEP-CQSZACIVSA-N	452.529	2.364	0	40	JEAB	
CCOC(=O)N1CCN([C@H](c2ccc(OC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1	22697581	LUYWLMVPGPEMDA-JOCHJYFZSA-N	459.543	2.381	0	40	JEAB	
C[C@]1(c2ccco2)NC(=O)N(CN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O	22932250	BCXKMYLJVPCQOA-OAQYLSRUSA-N	479.459	2.279	0	40	JEAB	
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)CC3	23134200	AQZRDXPMQHJAOP-BSEYFRJRSA-N	452.511	2.340	0	40	JEAB	
CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C[C@@H]1COc2ccccc2O1	31174186	FKXLGIHYFBPUGZ-GOSISDBHSA-N	494.013	2.335	0	40	JEAB	
O=C([C@H]1CSCN1C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCOCC1	31650538	JDBUVVGPUJRZPY-LJQANCHMSA-N	479.555	2.000	0	40	JEAB	
COc1cccc(-c2nnc(SCC(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)n2C)c1	32829866	JWJHHHJLNZRWEF-MRXNPFEDSA-N	476.580	2.392	0	40	JEAB	
CC(C)CN(C(=O)Cc1ccc2c(c1)OCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32985909	WESDKGZZGMHPDJ-UHFFFAOYSA-N	464.522	2.170	0	40	JEAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)CC	32999512	QCEDORUVNLBCJC-JOCHJYFZSA-N	486.594	2.209	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1	33415051	QBQGCGRUMMQJOX-UHFFFAOYSA-N	475.567	2.187	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1	67285959	OHFFHZYFNLEVMX-IBGZPJMESA-N	451.470	2.411	0	40	JEAB	
O=C1C[C@@H](NCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(I)cc1	100552127	TYJRTONMAYNONF-CQSZACIVSA-N	450.232	2.442	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223528583	VXEADCFGDAWMHV-QGZVFWFLSA-N	459.568	2.209	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224085612	MRLCULBNAPTYOC-SFHVURJKSA-N	471.579	2.207	0	40	JEAB	
CCOc1cccc(CNC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	224133377	DWZKIPXGMQKFFB-UHFFFAOYSA-N	462.568	2.364	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccccc1CN1CCCC1	224793249	WJVJLZSSKNEFRN-UHFFFAOYSA-N	470.639	2.457	0	40	JEAB	
CCCn1c(=O)oc2cc(NC(=O)CN3CCN(C)[C@H](c4cccc(C(=O)NC)c4)C3)ccc21	257265904	MAVGVPLPKBONGJ-NRFANRHFSA-N	465.554	2.291	0	40	JEAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)S(C)(=O)=O)cc1	408626887	YBOOSKJBBZXOJC-AWEZNQCLSA-N	478.523	2.452	0	40	JEAB	
COCc1cccc(-n2c(=O)c3cc4c(=O)n(-c5cccc(COC)c5)c(=O)c4cc3c2=O)c1	408723793	NWMFICPRLCGCHS-UHFFFAOYSA-N	456.454	2.184	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c(=O)n(C)c1=O	3385790	QXFZAOTVAOHYDW-UHFFFAOYSA-N	491.577	2.216	0	40	JEAB	
C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	3595142	MOXCJJJHKOPBSA-OAQYLSRUSA-N	479.320	2.338	0	40	JEAB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N3CCCCCC3)c1)CS2	8694031	WURBKQGAFSESKZ-XMSQKQJNSA-N	495.623	2.187	0	40	JEAB	
CCN(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)[C@H]1CCS(=O)(=O)C1	9256970	KXBLLQDCTUWNTI-KRWDZBQOSA-N	463.531	2.083	0	40	JEAB	
NC(=O)N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1Cl	9460121	XQMVAJQSRCMHBM-KRWDZBQOSA-N	468.938	2.112	0	40	JEAB	
CCN(C(=O)CSc1nc2ccccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9635247	XSZGCTGKPBXJBO-UHFFFAOYSA-N	450.524	2.189	0	40	JEAB	
NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)CC2)cc1	9861550	DDNCBZHYDCVCIV-NRFANRHFSA-N	488.610	2.123	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)NC)c2)sc2c1CCC2	10793224	GMKASZWMHSTLHV-UHFFFAOYSA-N	496.563	2.126	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)NCc1ccco1	12322606	HSQZUFNHBAKYKP-GJZGRUSLSA-N	453.948	2.155	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1cccs1	12720191	VPVWWDJEZHTYND-XIKOKIGWSA-N	483.502	2.147	0	40	JEAB	
CCc1ccc(NC(=O)Cn2c(=O)c(N3CCOCC3)nc3cc4c(cc32)OCCO4)cc1	12727758	WYBHKNMGGLKYHP-UHFFFAOYSA-N	450.495	2.205	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3c4ccccc4C=CN3C(C)=O)CC2)cc1	12894581	UPBIJHQZILZIKW-HSZRJFAPSA-N	469.563	2.492	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCCc1ccccc1	13734168	VPITWACSRJJSAE-UHFFFAOYSA-N	466.581	2.309	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)CC1	14398803	IZZQUUNNWCZSCZ-UHFFFAOYSA-N	453.561	2.030	0	40	JEAB	
C[C@H](OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	15222996	PKEBLZDGOOMBJF-ZDUSSCGKSA-N	457.464	2.363	0	40	JEAB	
COc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cccs2)cc1	16689712	KYKBTKCJCBWQJJ-KRWDZBQOSA-N	465.597	2.123	0	40	JEAB	
Cc1nccn1-c1ccccc1CNC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	20047602	UZCVIXQWMGBZCR-MRXNPFEDSA-N	470.551	2.423	0	40	JEAB	
C[C@H](OC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)O)C(=O)NC1CCCC1	20883315	OQNGQALXXNDNHL-XMZIXOGTSA-N	467.371	2.012	0	40	JEAB	
CS(=O)(=O)CC[C@H](C(=O)OCc1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O	21588088	KZEMKQFYFMVLMH-MRXNPFEDSA-N	458.517	2.439	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(C3CCCCC3)o2)c(=O)[nH]c1=O	22376009	GQTWAKXLYOJJDJ-UHFFFAOYSA-N	480.591	2.121	0	40	JEAB	
CN1[C@@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(C(=O)O)cc1	22922773	FSSJPWGMPIQKKG-PWWKTKHKSA-N	476.577	2.127	0	40	JEAB	biogenic,in-vitro
CCCn1c(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n[nH]c1=O	24290316	XHZRIOFVGOOGGH-UHFFFAOYSA-N	464.901	2.490	0	40	JEAB	
CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12	26045370	DPIRALVSFXGGGH-RXVVDRJESA-N	466.629	2.320	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)CCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1	27913487	UTPWPTOJSVIUOG-UHFFFAOYSA-N	467.569	2.220	0	40	JEAB	
COc1cc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc2c1OCCO2	32739653	QGMUJHKVDCJKKO-AWEZNQCLSA-N	478.523	2.209	0	40	JEAB	
CCOC(=O)[C@H]1CSCCN1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	40039680	OUXRPIUGAILOOT-OAQYLSRUSA-N	480.652	2.473	0	40	JEAB	
COC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1	57414581	KSXKTMZUVFTSAW-HXUWFJFHSA-N	474.558	2.465	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@@H]5Sc6[nH]c(=O)sc6C=C45)[C@H]3C2=O)cc1	101262717	FOHYHWZBAUZCFV-MVMUOHDXSA-N	453.545	2.492	0	40	JEAB	
COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O	224549285	MBHMMCDOOFJUDZ-UHFFFAOYSA-N	482.002	2.263	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@]3(C)[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1	245229257	RZCQDIMGPYXRJS-WCJIUANFSA-N	486.571	2.393	0	40	JEAB	
Cn1cnc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCc3ccccc3C2)c1	257300679	RVHGKENFZOUHCG-AZOUXBGGSA-N	450.514	2.297	0	40	JEAB	
O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1	408623309	SFZGHUZVYBQSFO-UHFFFAOYSA-N	466.003	2.369	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)cc1	409004730	QKCMDGZGVFOTAD-UHFFFAOYSA-N	473.576	2.472	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1	409247727	NIKAZXLAABLJMA-UHFFFAOYSA-N	473.576	2.384	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@H](O)Cn3cc(C(=O)O)ccc3=O)C[C@H](c3ccccc3)C[C@@](C)(O2)[C@H]1O	409412934	AHDUKTQHISPEJW-OPIPOMOHSA-N	470.566	2.084	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1ccccc1F)C2	1549166635	HCMCJSQAORJOEI-HSZRJFAPSA-N	478.568	2.442	0	40	JEAB	
O=C(Nc1ccc(Cl)cc1)[C@@H]1Cn2ccnc2C2(CCN(S(=O)(=O)C3CC3)CC2)O1	2055794532	ZZOJVEAJHBNGLH-KRWDZBQOSA-N	450.948	2.357	0	40	JEAB	
C[C@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccc(Br)cc2)C1	717797	KVKIYZZTRGDIKH-ZDUSSCGKSA-N	474.359	2.315	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1	8670684	BHGGTWQFNGSVJK-UHFFFAOYSA-N	480.564	2.222	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1C	8687182	VHUUDKNJKGEWTN-UHFFFAOYSA-N	475.567	2.141	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)C1=O	8727757	FFLSUPXDROEPDO-QFIPXVFZSA-N	465.445	2.075	0	40	JEAB	
O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NC(=O)Nc1ccc2c(c1)OCCO2	9076815	JWBUJHKSMUNUJG-UHFFFAOYSA-N	482.493	2.185	0	40	JEAB	
NC(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc(C(N)=O)c1	9254467	BCPSLBDKERAKLW-UHFFFAOYSA-N	456.455	2.077	0	40	JEAB	
CC(=O)Nc1nc(SCC(=O)Nc2nnc(C)s2)[nH]c(=O)c1NC(=O)c1ccc(F)cc1	9518269	YOJGVTBYDLRVPT-UHFFFAOYSA-N	477.503	2.010	0	40	JEAB	
C[C@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl	9551182	ADDUYMYFRVBIBF-NSHDSACASA-N	453.879	2.478	0	40	JEAB	
CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9783677	BKLXVRMLOCNASY-JOCHJYFZSA-N	497.573	2.255	0	40	JEAB	
CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC(NS(C)(=O)=O)CC3)c2)cc1	9853508	ACJHKABLYJTKRF-UHFFFAOYSA-N	481.596	2.040	0	40	JEAB	
COc1ccc(Cl)cc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC	11978314	WPOSCXHPECGNCF-UHFFFAOYSA-N	460.917	2.225	0	40	JEAB	
O=C(/C=C/c1ccccc1)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCc1ccccc1	12137511	BARUNKXLPUGOQA-YVNCXZRQSA-N	451.548	2.077	0	40	JEAB	
O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1	12485858	MTGQRMLTXYMASO-NFBKMPQASA-N	462.506	2.474	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c1C	12809004	KVBXJPXVBAVIGB-UHFFFAOYSA-N	457.911	2.357	0	40	JEAB	
Nc1c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c(=O)[nH]c(=O)n1C1CC1	12812218	FAIPRIMXXRDPEM-UHFFFAOYSA-N	464.507	2.329	0	40	JEAB	
CC(C)(C)C(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12854845	JHAFZFXSHCHUNV-KRWDZBQOSA-N	486.432	2.319	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCC1(N2CCOCC2)CCCCC1	12903316	SRCJJFWUMONYGL-UHFFFAOYSA-N	486.396	2.418	0	40	JEAB	
O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13637471	QORNOOLWVDQHIS-UHFFFAOYSA-N	484.563	2.258	0	40	JEAB	
CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)OCC(=O)NC(=O)C(C)C)c2)CC1	14357360	TZPUKTYQTUSOIP-UHFFFAOYSA-N	489.388	2.325	0	40	JEAB	
O=C(COc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	14907838	LGESHEKSSIOJRP-UHFFFAOYSA-N	495.985	2.215	0	40	JEAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1	16038592	KCQZKVWIZXQNGT-MYGLTJDJSA-N	459.458	2.217	0	40	JEAB	
O=C(COc1ccc(N2CCCC2=O)cc1)OCC(=O)N1CCN(c2ccc(F)cc2)CC1	16465349	DQGSYSWWSOMHPN-UHFFFAOYSA-N	455.486	2.223	0	40	JEAB	
O=C(c1nn(-c2ccc(Cl)cc2)s/c1=N\S(=O)(=O)c1ccc(F)cc1)N1CCOCC1	16957260	TYFKLFWEXASECN-NKFKGCMQSA-N	482.946	2.488	0	40	JEAB	
CC(C)CN1CCO[C@H](CNS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)C1	26957332	FKUDLKMUCIXXIX-OAHLLOKOSA-N	475.398	2.174	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCC3)N(Cc3cccs3)C(=O)[C@H]24)no1	35289981	DUYKUDNQILNNKL-DIQOAJQMSA-N	482.562	2.393	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	36625517	ZEOJYLRGKRCBHT-QFIPXVFZSA-N	491.997	2.341	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N1CCN(C)CC1	43732413	DUSBETSVXILJKT-HTIQSUCMSA-N	458.628	2.340	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1	57415532	ZWEGINKNJUCQOM-QHCPKHFHSA-N	465.554	2.474	0	40	JEAB	
COc1cccc(CNC(=O)Cn2c(-c3cccc(F)c3)nc(C)c(CCO)c2=O)c1OC	67316833	UYSDKWXXQXWXTN-UHFFFAOYSA-N	455.486	2.226	0	40	JEAB	
Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)NCCn1nc(-c3cccs3)n(C3CC3)c1=O)CS2	96096660	RSJMQFUKMXMJBR-HNNXBMFYSA-N	472.596	2.135	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1	222572731	OMNASRVRWPCTSW-UHFFFAOYSA-N	491.617	2.019	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1CN(C)S(=O)(=O)c1ccccc1	224771426	WQIYGIKCDBWORD-UHFFFAOYSA-N	489.575	2.416	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)s1	225160566	AMNSHIOVRSZVSA-UHFFFAOYSA-N	480.540	2.266	0	40	JEAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225407569	GKLNKVMLJXUSQH-FQEVSTJZSA-N	487.578	2.173	0	40	JEAB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C	245285904	ZNGRROXWWVADQO-MJQMVNBJSA-N	454.662	2.439	0	40	JEAB	
Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)cc2)c1	408590503	HOXCUFANBJFERM-UHFFFAOYSA-N	461.584	2.322	0	40	JEAB	
O=C(N[C@H](c1ccccc1)c1nn[nH]n1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	622611828	LSRNXGCZYQTWQW-OAQYLSRUSA-N	460.519	2.471	0	40	JEAB	
CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(CC2CC2)CC3=O)CC1	958317747	JRUUDBDCOGYEFD-ZEQRLZLVSA-N	480.653	2.476	0	40	JEAB	
O=C(NC[C@@H](O)CO)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2	2037949521	QVECCIMQMMXTON-AREMUKBSSA-N	491.588	2.167	0	40	JEAB	
C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C	883795	BGZLBRZPRLALBE-IRXDYDNUSA-N	493.655	2.385	0	40	JEAB	
O=c1c2cc3c(=O)n(CCOCc4ccccc4)c(=O)c3cc2c(=O)n1CCOCc1ccccc1	3143399	PBZBCXVEGBVOQP-UHFFFAOYSA-N	484.508	2.346	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc1	8724334	ACOSBYFLCAZHOF-UHFFFAOYSA-N	468.626	2.492	0	40	JEAB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc(OC)c1OC	9403033	SWPXPUKKZZNBEG-CSKARUKUSA-N	492.550	2.466	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@@H]1Sc2ccccc2NC1=O	9632347	OMCWMHYPJBFTFV-IBGZPJMESA-N	461.565	2.458	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(F)c(Cl)c4)[C@H]3C2=O)cc1OC	9675605	OBGZTMKLXYHPSV-QZTJIDSGSA-N	461.837	2.428	0	40	JEAB	
COc1ccc(Cn2c(C)cn3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1	9713006	GTBRPYXIZBQVSL-UHFFFAOYSA-N	450.543	2.001	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)CC1	9974451	MTCYAHURZLBHJK-HNNXBMFYSA-N	488.404	2.151	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)CC1	11696249	OXDFGHGYHCPCQI-MRXNPFEDSA-N	487.607	2.132	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C	12467315	GRKDFDRROAIOJF-FQEVSTJZSA-N	497.577	2.292	0	40	JEAB	
CN(C)C(=O)[C@H]1CN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c2ccccc2O1	12778889	RKENCHMRGPTHTD-GOSISDBHSA-N	451.932	2.086	0	40	JEAB	
O=C(C1CCN(C(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)CC1)N1CCCCC1	12925241	BUBKHQWZQPKXLZ-IBGZPJMESA-N	472.611	2.099	0	40	JEAB	
CCCn1c(N)c(C(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)c(=O)[nH]c1=O	13059473	SGJRARPCSBGBQW-NRFANRHFSA-N	484.578	2.438	0	40	JEAB	
Cc1cccc(-c2noc(C(=O)NCCNC(=O)Cn3nc(C)c(Br)c3C)n2)c1	15082005	ZEOKOMASFOIUFE-UHFFFAOYSA-N	461.320	2.167	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1	19824901	ULPCIVCEKDFXHU-NRFANRHFSA-N	474.627	2.115	0	40	JEAB	
O=C(CN1CCN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)CC1)NCc1ccccc1	22600009	QIFMWPGLXWPYRO-UHFFFAOYSA-N	451.502	2.269	0	40	JEAB	
CCc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1	22933353	MVPCZGBJWSOKIV-UHFFFAOYSA-N	458.628	2.198	0	40	JEAB	
COc1ccc(CC(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCOCC1	23149115	NRRUGDLKUJMKJB-UHFFFAOYSA-N	487.578	2.133	0	40	JEAB	
C[C@@]1(CSc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)NC1=O	23866574	VBRYFCWJEIGHPY-DEOSSOPVSA-N	482.562	2.064	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccc(C)o1	32754847	QUWJILORDKCYJT-QHCPKHFHSA-N	482.537	2.306	0	40	JEAB	
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCN(C)C	36384846	PVLNXRKLOOLQLS-UHFFFAOYSA-N	475.659	2.269	0	40	JEAB	
CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	40413453	AQUIEMZMAKVRRO-JTQLQIEISA-N	461.197	2.409	0	40	JEAB	
COc1cccc(CCNC(=O)c2ccc3ccc(N4CCN(S(C)(=O)=O)CC4)n3c2)c1	96156072	RGQMXVZNDRGVGF-UHFFFAOYSA-N	456.568	2.002	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cc(F)ccc5F)CC4)c3CO2)cc1	97161537	QCMGPIDEBMBCOG-NRFANRHFSA-N	483.475	2.435	0	40	JEAB	
COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(O)[nH]c(=O)n(CCc2ccc(F)cc2)c1=O	97514679	UDZNVZBWGOCOKO-NRFANRHFSA-N	450.470	2.349	0	40	JEAB	biogenic
CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	102271326	MDMPLMMGURAGKT-ZIAGYGMSSA-N	450.513	2.144	0	40	JEAB	
O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NC[C@@H]([C@H]1CCOC1)N1CCOCC1	106748095	ULAWBBHOYCBZIX-HJOGWXRNSA-N	451.567	2.401	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223870589	YDZXPELGWYWMMU-GOSISDBHSA-N	478.590	2.382	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1cccc(CN2CCOCC2)c1	224728330	MQRAPIRGQPGFDM-UHFFFAOYSA-N	473.595	2.242	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1OC	260951401	XZBKOKOGRFKBTN-CABCVRRESA-N	484.596	2.139	0	40	JEAB	
CC(C)N1[C@@H]2CN(C(=O)c3cccs3)C[C@H]2N(C(=O)C2CC2)c2ncccc2S1(=O)=O	306138512	RZELJASXWPEWEJ-HZPDHXFCSA-N	460.581	2.192	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408656111	ILPSMQYVJAVAHM-SIPRGPJJSA-N	468.506	2.321	0	40	JEAB	
CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc1	408657270	OSDDXJURZIFJOG-MRXNPFEDSA-N	457.870	2.218	0	40	JEAB	
Cc1nn2c(C(=O)N3CCOCC3)c(C(=O)Nc3cc(Cl)cc(Cl)c3)sc2nc1=O	944589	XVUBEOVKBRMOAA-UHFFFAOYSA-N	468.322	2.491	0	40	JEAB	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1	3307137	YJNGLZMZSGBEMU-UHFFFAOYSA-N	485.971	2.202	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O	8775579	VHFZZNQFPRCZSD-RUZDIDTESA-N	480.521	2.090	0	40	JEAB	
CCN(C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N)[C@H]1CCS(=O)(=O)C1	9510141	HFXZWINMFJGCEA-NSHDSACASA-N	464.400	2.093	0	40	JEAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)NCc1ccc2c(c1)OCO2	9519654	VVYASBCIQGCAGR-UHFFFAOYSA-N	483.546	2.083	0	40	JEAB	
Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4cccc(-n5cnnn5)c4)C3=O)c2C)no1	9664075	ONSMUOHYAIFLEG-QHCPKHFHSA-N	474.481	2.016	0	40	JEAB	
Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3Cl)CC2)c1C(=O)O	9723065	YDXCCCAWNSLDPE-UHFFFAOYSA-N	486.955	2.182	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cnccn2)ccc1N1CCOCC1	9847740	FWYKDBWWQWISCI-UHFFFAOYSA-N	469.523	2.375	0	40	JEAB	
CC(=O)Nc1nonc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C	9877886	VZYNRBCHEOGEPB-UHFFFAOYSA-N	452.294	2.317	0	40	JEAB	
COc1ccccc1N(CCC(N)=O)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	12772268	JAIBRFGGZHCPCD-UHFFFAOYSA-N	463.531	2.144	0	40	JEAB	
CCN(C(=O)[C@H](C)Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1	12865860	IDQZCTQURWKDAS-AAEUAGOBSA-N	479.506	2.077	0	40	JEAB	
COC(=O)c1cnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)s1	12943182	QDWPSTLSXGYORH-UHFFFAOYSA-N	481.552	2.130	0	40	JEAB	
Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1C[C@H]1COc2ccccc2O1	13145516	POXPBCOHMPQXMF-HNNXBMFYSA-N	497.939	2.228	0	40	JEAB	
O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	14138680	OXSCSIFUDCLLMA-UHFFFAOYSA-N	475.548	2.224	0	40	JEAB	
CNC(=O)[C@H]1CN(CC(=O)Nc2cccc(I)c2)c2ccccc2O1	15546618	HFSANDNAKVJITJ-MRXNPFEDSA-N	451.264	2.243	0	40	JEAB	
COc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2c1	20745908	QHLVINDVXWDUQX-FCHUYYIVSA-N	451.479	2.286	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3cccs3)CC2)CC1	22227459	PCRCFCKDDIPNPS-UHFFFAOYSA-N	452.602	2.098	0	40	JEAB	
COc1ccccc1C(=O)NCCC(=O)Nc1cc(C(C)(C)C)nn1[C@H]1CCS(=O)(=O)C1	22406992	LESPLHHYWLDLIJ-HNNXBMFYSA-N	462.572	2.307	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	22917254	UABYGOWWLLOAEB-LJQANCHMSA-N	452.555	2.327	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)[C@H]4CCS(=O)(=O)C4)CC3)cc2)cc1	23844518	BWJOTWIBRHAPIS-FQEVSTJZSA-N	471.579	2.026	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCN(C/C=C/c2ccccc2)CC1	23990148	PTQOGBORXRDGMT-VFUOJUBFSA-N	499.681	2.149	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)C2)cc1	31497874	AJQIXMIHZPFKQD-FUHWJXTLSA-N	480.608	2.377	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@H]3C2=O)cc1	38487828	WEVQQWFCXHVBLT-RTBURBONSA-N	462.422	2.357	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccccc4)[nH]c(=O)c32)cc(C(=O)OC)c1	40399189	XMGPYSLFYZWWAD-MRXNPFEDSA-N	491.460	2.151	0	40	JEAB	
O=Cc1cn(C[C@H](O)CN(CC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12	95117385	PHFCXVXRZNFIEE-INIZCTEOSA-N	450.900	2.244	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)sc(C)c1CC	108879021	WNYWGNUZWBOEIO-RPLLJCPNSA-N	474.535	2.084	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	225193242	OGLNJSCOPWKJJY-OAHLLOKOSA-N	482.400	2.378	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	230068877	XFSPHDAIFKXTSL-RTBURBONSA-N	464.971	2.414	0	40	JEAB	
O=C1CCCN1CCOc1ccc(CN2CC[C@](O)(CN3CCN(c4ccccc4)CC3)C2)cc1	257307373	SYIOBKXTPGWMEC-NDEPHWFRSA-N	478.637	2.447	0	40	JEAB	
CNC(=O)c1cccc([C@@H]2CN(C(=O)c3cc(C4(C)CCN(C)CC4)nc(C)n3)CCN2C)c1	257318342	VNMREVWWGKYFJI-QFIPXVFZSA-N	464.614	2.257	0	40	JEAB	
COc1ccc(C)cc1N([C@H](C)C(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O	260897676	OOLBCYBUAIWQNU-LJQANCHMSA-N	475.611	2.307	0	40	JEAB	
CCC(=O)Nc1cc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OC	408696631	CRTTYFVQZRNWHV-UHFFFAOYSA-N	450.469	2.418	0	40	JEAB	
CCOc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1I	408919144	UABJKCMARBIITO-WEVVVXLNSA-N	484.031	2.475	0	40	JEAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccnn2C)CC(=O)N1	643559585	YXDFEYIGSCFTIO-SFHVURJKSA-N	475.977	2.259	0	40	JEAB	
Cc1cc(C)nc(N2CCN(C(=O)c3cccc(S(=O)(=O)Nc4cc(C)on4)c3)CC2)n1	1558957285	YSTGUNNKDLDEIQ-UHFFFAOYSA-N	456.528	2.153	0	40	JEAB	
O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	3254451	KYEVMNFVCDNJET-UHFFFAOYSA-N	478.954	2.103	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6904965	VJDANZHWOYIUDC-GOSISDBHSA-N	471.514	2.114	0	40	JEAB	
CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	9244836	PEMNZWWTANSQQY-UHFFFAOYSA-N	463.277	2.484	0	40	JEAB	
Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1	9438504	ITOQYYDXWJPJSB-UHFFFAOYSA-N	474.535	2.372	0	40	JEAB	
COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1	9491505	CRSGPNMGLMHOBQ-KRWDZBQOSA-N	477.583	2.184	0	40	JEAB	
Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)c1	9518670	NLMJWZJSPUPIQI-UHFFFAOYSA-N	489.579	2.289	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O	9717124	NRZHZMYJABKMRN-UHFFFAOYSA-N	460.531	2.124	0	40	JEAB	
C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	10150828	RIFNABSMROULLF-KHYOSLBOSA-N	456.536	2.087	0	40	JEAB	
Cn1nc(C(C)(C)C)cc1NC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C	12556839	SIRKAJRYNOLAGN-UHFFFAOYSA-N	488.614	2.197	0	40	JEAB	
CCCCn1nc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c2ccccc2c1=O	12781407	LWGHGAQQDBNQFG-JOCHJYFZSA-N	476.533	2.321	0	40	JEAB	
CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1C	13671217	PFBXHCCEZWIMBE-UHFFFAOYSA-N	462.524	2.454	0	40	JEAB	
O=C(CCN1C(=O)COc2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	14227834	JNLBDASZMOUSTI-UHFFFAOYSA-N	493.951	2.350	0	40	JEAB	
NC(=O)COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1	16742442	JMMMAYFDZMGVRU-JOCHJYFZSA-N	497.935	2.188	0	40	JEAB	
CC(C)COC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)OCC(C)C	16891090	VKEHFQFKLMGRNI-IYBDPMFKSA-N	450.481	2.485	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(CN2CCCC2=O)cc1	20105181	MBRNHMAUNSZLBU-UHFFFAOYSA-N	473.551	2.091	0	40	JEAB	
O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1	20465468	QPZTZRQDHSYXSA-CLAROIROSA-N	494.514	2.138	0	40	JEAB	biogenic,in-vitro
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1cccc(C)c1	20801378	VODDFLBOUKFMBN-PKTZIBPZSA-N	478.549	2.248	0	40	JEAB	
CCN1CCN([C@@H](c2cc(OC)ccc2OC)c2nnnn2Cc2ccc3c(c2)OCO3)CC1	22929720	NUXGUOYAIIPMAF-QHCPKHFHSA-N	466.542	2.194	0	40	JEAB	
O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CN1Cc1ccco1	28408430	GIKRGAVEVQTGEX-OAHLLOKOSA-N	485.484	2.180	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(F)cc3F)CC2)o1	36846897	INNGVWYAENRKHD-UHFFFAOYSA-N	459.496	2.438	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)Oc2ccccc21	44899842	VASFRYJZSRMLNM-LJQANCHMSA-N	488.547	2.048	0	40	JEAB	
O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(O)n1)N1CCCC1	71765048	AMDUZJMRVNUXCM-UHFFFAOYSA-N	458.359	2.492	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCC(=O)NC(C)(C)C)cc1N(C)S(=O)(=O)c1ccccc1	95117002	RMHXJGFYABUWEQ-UHFFFAOYSA-N	483.612	2.103	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100877669	CWNNQNYVXSZQGC-LNVKXUELSA-N	477.564	2.442	0	40	JEAB	
COc1ccc(OCCNC(=O)CCCN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	224731800	UHBNWVDNXUIUTK-UHFFFAOYSA-N	466.556	2.454	0	40	JEAB	
COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3nccn3C)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1	257258307	KTHIOKXZMWBEKN-LUKWVAJMSA-N	468.529	2.379	0	40	JEAB	
Cn1ccnc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1	257295990	RASPOBBXFCFUCL-LUKWVAJMSA-N	450.514	2.297	0	40	JEAB	
O[C@H]1CCN(Cc2cccc(OCCn3cncn3)c2)C[C@]1(O)COc1cc(F)c(F)c(F)c1	585283119	PWKOCBAAWQOCRX-GMAHTHKFSA-N	478.471	2.151	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1	3272891	YLEVTRNOLDBNTL-SFHVURJKSA-N	478.552	2.185	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6905074	VJDANZHWOYIUDC-SFHVURJKSA-N	471.514	2.114	0	40	JEAB	
C[C@@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccccc1-c1ccccc1	8719287	LWUSFRKAVFKZPW-SJLPKXTDSA-N	483.546	2.389	0	40	JEAB	
CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NC3CC(C)(C)NC(C)(C)C3)[C@H]4C2=O)cc1	9134419	CZQSEWAPEQJEMY-XCBFCAQUSA-N	466.582	2.357	0	40	JEAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)C2=O	9549439	LJRIUUIZRNLHBO-MYYSRTQBSA-N	470.526	2.093	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc3c(c1)OCCO3)C2=O	9985532	VUCHTYZUJGNOJS-QKFKETGDSA-N	459.499	2.076	0	40	JEAB	
CCOC(=O)Cn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	10249705	MRCBJAHIYFWXDD-UHFFFAOYSA-N	461.478	2.404	0	40	JEAB	
C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O	13126116	XMQMQICHTKGTRW-HSZRJFAPSA-N	466.519	2.246	0	40	JEAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O	13500587	OXEISIASOYQEOH-QFIPXVFZSA-N	486.573	2.058	0	40	JEAB	
Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)C[C@@H]2CCCO2)c1	13503664	QABSTQIXZMIZQI-NRFANRHFSA-N	452.555	2.475	0	40	JEAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCCc2ccccc21	13693347	BGJVPXSCVOBXRQ-CQSZACIVSA-N	450.538	2.149	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)c(C)c1	20004906	YJGXCGSQKGMYJK-HSZRJFAPSA-N	473.639	2.340	0	40	JEAB	
COc1cc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc(OC)c1	20466790	KQKXAOPDEAWFFM-UHFFFAOYSA-N	479.541	2.261	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cn4ccnc4)c3)cc2)CC1	25173033	RZGFPBQUDUFMQV-UHFFFAOYSA-N	467.551	2.037	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1	25460430	BUXXOPXBPGBSNH-HXUWFJFHSA-N	475.954	2.181	0	40	JEAB	
CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1	32848137	KDPZMPWFDJOQRZ-QFIPXVFZSA-N	483.956	2.284	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1	34878993	BKSOLFQEIGMNCA-HOTGVXAUSA-N	463.522	2.396	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1	41077610	LPYOZLIOJXTESQ-UHFFFAOYSA-N	497.602	2.333	0	40	JEAB	
COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCCN(C)C)n2)c1	41104889	DHEUKKFNLWTYSB-QGZVFWFLSA-N	471.583	2.066	0	40	JEAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1C[C@H]1c1cnn(C)c1	48374833	PGGMNJMKBPNAQR-OALUTQOASA-N	461.588	2.029	0	40	JEAB	
C[C@@H](CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)N1CCN(c2ccccc2)CC1	97086687	OEJSRTJRWKKEAT-SFHVURJKSA-N	461.657	2.434	0	40	JEAB	
COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1	97514884	QXJHAEALHMZIEZ-BOSXTWCSSA-N	473.957	2.038	0	40	JEAB	
C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(S(C)(=O)=O)cc1	223854018	UEPMYFITXUBUCC-AWEZNQCLSA-N	486.999	2.255	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224127306	OVPRLVVGPOONLR-HXUWFJFHSA-N	478.590	2.382	0	40	JEAB	
CC(=O)N[C@@]12CCNC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1ccc(OCCN(C)C)cc1)C2	257336286	YNTVAESROUVKFU-DGWZTRNLSA-N	450.583	2.309	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1OC	408617291	CKEOULHGPVJDCO-CYBMUJFWSA-N	456.948	2.392	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)Cc2ccccc2)cc1OC	408618903	IBDUPMYAFPHKAS-UHFFFAOYSA-N	472.567	2.298	0	40	JEAB	
C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	1737544	SMROCEATAOXDCX-LIRRHRJNSA-N	466.494	2.060	0	40	JEAB	biogenic
CC[C@@H](C)n1c(SCC(=O)OC)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	3326881	DQXOSEZMGKCGEX-CQSZACIVSA-N	454.574	2.202	0	40	JEAB	
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NC[C@H]1CCCO1	6193404	QIBDLBKXVLEFDY-GOSISDBHSA-N	460.600	2.454	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)cc1	8756968	KZYJHXSOSDRDAL-JOCHJYFZSA-N	494.520	2.401	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)OCc1ccccc1Cl)c(=O)n2Cc1ccccc1	8824953	SWFOVCLXPQFOOZ-UHFFFAOYSA-N	482.924	2.451	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2C1=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2	8910269	AUQPZUURPRPKDY-UHFFFAOYSA-N	470.894	2.189	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)CC1)C(=O)O	8917929	WLQLXQKUGKWCGC-PVAVHDDUSA-N	473.636	2.487	0	40	JEAB	biogenic
Cc1cc(C)nc(SCCCn2c(N3C[C@@H](C)C[C@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)n1	9001513	MIFPOSOLRZFIOM-KBPBESRZSA-N	457.604	2.495	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N=c3[nH]c4ccccc4[nH]3)CC2=O)cc1	9222589	CBDKUAPJKFPHRO-OAHLLOKOSA-N	455.540	2.007	0	40	JEAB	
CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9491799	YHRZGAWZNDQVCP-UHFFFAOYSA-N	460.556	2.354	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2cnc3c(nnn3-c3ccc(C)c(Cl)c3)c2=O)cc1OC	9517837	ZSFQDFDWCHQAHQ-UHFFFAOYSA-N	482.928	2.315	0	40	JEAB	
COc1cccc(N2CCN(C(=O)c3ccc(NC4=N[C@H]5CS(=O)(=O)C[C@H]5S4)cc3)CC2)c1	9529929	ARJKQSJLQNXCBI-LEWJYISDSA-N	486.619	2.338	0	40	JEAB	
C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1C	9615163	FXNXQFSIDUWZJA-ZDUSSCGKSA-N	497.556	2.366	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	9712444	DYHDSQQUKFLBJF-MRXNPFEDSA-N	471.535	2.234	0	40	JEAB	
COc1ccc(-c2nc(SCC(=O)NC3CCCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758152	CQXWSIYAYUDMSF-UHFFFAOYSA-N	469.567	2.244	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2OC)sc2c1CCCCC2	12634920	IGPDASPYXKNWIR-UHFFFAOYSA-N	496.563	2.255	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	12810995	JKDHUHVRYPSDAQ-UHFFFAOYSA-N	458.540	2.190	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1	12938798	KYEQVULACGHIIV-UHFFFAOYSA-N	455.552	2.306	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)n1	13041868	TWQILHLCEDQZBA-HZPDHXFCSA-N	452.515	2.368	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508275	XPWYTJOYEXRELP-WMZHIEFXSA-N	469.517	2.082	0	40	JEAB	
COc1cc([C@H]2CC(=O)c3cnc4[nH]n(-c5nc(C)cc(O)n5)c(=O)c4c3C2)cc(OC)c1OC	13639704	KIDBRZDOMCLWEI-GFCCVEGCSA-N	477.477	2.456	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC(C)C	13682668	QDKJXUWRZBKGEI-ZWOKBUDYSA-N	453.605	2.151	0	40	JEAB	
O=C([C@@H]1CCCN(C(=O)[C@@H]2CS[C@@H]3c4ccccc4C(=O)N23)C1)N1CCN(c2ccccn2)CC1	13726490	NTONNWMYHAQULW-JJHGTGHCSA-N	491.617	2.239	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nc(C)c(C)c(C)c2C(N)=O)C1=O	14240897	PJGHAWDZOCMKMB-JOCHJYFZSA-N	455.540	2.086	0	40	JEAB	
C/C=C/c1ccc(OCC(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c(OC)c1	14624373	CUISOHFKHJHPSP-SOFGYWHQSA-N	460.531	2.019	0	40	JEAB	
CCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1	15091983	YTXTVMXUOPMAKN-UHFFFAOYSA-N	472.567	2.149	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)NCCCOC(C)C)C(C)C)CC2)cc1	15987198	FPWPRTBTDRIAAS-JOCHJYFZSA-N	481.659	2.468	0	40	JEAB	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@]34O[C@](OC)(OC3(C)C)[C@H](O)C[C@]4(C)[C@@H]1C2	35465376	ALJZEGCNMPANDZ-JTHUYIHGSA-N	490.549	2.384	0	40	JEAB	biogenic,in-vitro
CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)CN2C(=O)[C@H]3CN(C(N)=O)CCN3C2=O)cc1	78752315	DNELIUYSHINXJM-PKOBYXMFSA-N	460.575	2.167	0	40	JEAB	
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	222845098	JSESLIIYSRARHS-APWZRJJASA-N	475.567	2.397	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)s1	223365986	CQVDLUGBWIPDMX-UHFFFAOYSA-N	462.550	2.127	0	40	JEAB	
Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c1C	408582784	XRIZMVQYOIEMQT-NRFANRHFSA-N	494.592	2.122	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)c1	408666596	RELUDYWXCXRPEF-MRXNPFEDSA-N	468.462	2.274	0	40	JEAB	
O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(C2CCC2)CC3=O)CC1	958317865	UQWZWCZTMFAINS-GOTSBHOMSA-N	494.636	2.145	0	40	JEAB	
Nn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1ccccc1F	9127639	XKIUGVTXSUJKGS-UHFFFAOYSA-N	476.559	2.313	0	40	JEAB	
CC(C)c1noc2ncc(C(=O)O[C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc12	9336961	LAMHNHCRCHCRTJ-MRXNPFEDSA-N	486.550	2.425	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1ccc(F)cc1	9546030	WIPGDYARZIMIKY-UHFFFAOYSA-N	475.571	2.246	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1c1cc(OC)c(O)c(OC)c1	9969195	PBZZTEWJJKJNQR-LJQANCHMSA-N	494.497	2.194	0	40	JEAB	
O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)[C@@H]1CCCN1S(=O)(=O)c1cccs1	10187065	LMPHWBCKGOXKLF-ZDUSSCGKSA-N	462.509	2.361	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)c(OC)c1	12409215	NZMVJPDICTZXJY-KRWDZBQOSA-N	475.505	2.414	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1	12525058	NERHLFYPZGXQSS-QHCPKHFHSA-N	496.589	2.498	0	40	JEAB	
O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12683173	WAZXCCJBBLPCNW-UHFFFAOYSA-N	466.943	2.452	0	40	JEAB	
CSCc1nc2sc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)c(C)c2c(=O)[nH]1	12844828	VXTDUNJNOMKFCU-HXUWFJFHSA-N	457.537	2.268	0	40	JEAB	
O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NCc1ccccc1CN1CCOCC1	14083401	DUXGEPJNPWSBSD-UHFFFAOYSA-N	463.625	2.224	0	40	JEAB	
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCOCC2)on1)N1CCN(c2ccc(F)cc2)CC1	15673815	CKPURPWRVZFPDW-SFTDATJTSA-N	485.604	2.153	0	40	JEAB	biogenic,in-vitro
COc1ccc(CCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC	16043646	COFYSNZUSWRSRT-UHFFFAOYSA-N	490.578	2.021	0	40	JEAB	
O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1	20097992	LHXBYPVEAHZKGW-UHFFFAOYSA-N	463.625	2.414	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)Cc3ccc(Cl)cc3)CC2)cc1	22733006	RBMZEQYVDPRHGE-UHFFFAOYSA-N	451.976	2.014	0	40	JEAB	
O=C(c1cccc(Cl)c1)N1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1	22967158	HVBWJOZKOQUWRZ-UHFFFAOYSA-N	463.987	2.319	0	40	JEAB	
O=C(Nc1ccccc1)C1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1	24311674	CCAFWPPDBUGNAF-FQEVSTJZSA-N	466.563	2.477	0	40	JEAB	
C[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)c1ccc(NS(C)(=O)=O)cc1	32671913	MLPRTMXNKJDNAO-AWEZNQCLSA-N	458.492	2.249	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O[C@H](C(=O)NC1CC1)c1ccccc1	32741700	NKPATASANIRIEI-BTYIYWSLSA-N	474.535	2.078	0	40	JEAB	
CCCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2sc(CC)cc2c1=O	32858036	HGMZSSHSARSPTH-UHFFFAOYSA-N	477.612	2.494	0	40	JEAB	
CC(=O)Nc1nc(COC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)cs1	32936161	BGJRADWNNWHFJL-CQSZACIVSA-N	469.570	2.153	0	40	JEAB	
O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nccs2)cc1	40135449	YAUXPSIGUYPPEA-ZDUSSCGKSA-N	462.475	2.227	0	40	JEAB	
Cc1ccc(C)c(-n2ccnc2S(=O)(=O)Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c1	40152165	YBIKUPMVDCRQFJ-UHFFFAOYSA-N	475.592	2.484	0	40	JEAB	
CCc1ccc([C@@H]2NC(=O)NC(CN3CCN(C(=O)c4ccco4)CC3)=C2C(=O)OC)cc1	57415308	SBNVBNDOVARWOV-NRFANRHFSA-N	452.511	2.081	0	40	JEAB	
CCCn1cc(C(=O)N2C[C@@H]2C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	67337668	QBHUOEFOJANQDQ-DKJAIQOISA-N	451.980	2.302	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4cccc(C)n4)CC3)O2)cc1	96036720	DYXYTCZUAHTSGV-QFIPXVFZSA-N	475.549	2.442	0	40	JEAB	
COc1ccc(CN2C[C@]3(CO[C@@H](C(=O)NCCN4CCOCC4)C3)c3ccccc32)cc1	96144513	HWPQIQALSBGIPV-AOYPEHQESA-N	451.567	2.191	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)CCc5ccccc5)CC4)c3CO2)cc1	97943576	OEODWTHAJAQPKY-HSZRJFAPSA-N	475.549	2.475	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)NC(=O)N[C@H]1c1cccs1	102128082	FFQBZGXTQBEZHC-KSMMKXTCSA-N	489.550	2.028	0	40	JEAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1O	214316486	NAHKNIGWXIALMT-NTEUORMPSA-N	471.329	2.449	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CCN(Cc3ccccc3F)CC2)cc1	224247929	FYTOJRFRUQWVAL-UHFFFAOYSA-N	463.575	2.483	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)c1	224391581	HUJLZFXUXHWJLB-UHFFFAOYSA-N	478.523	2.453	0	40	JEAB	
O=C(CN1C(=O)c2cccc3cccc1c23)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224448128	YCLIADYTHNLLHE-UHFFFAOYSA-N	495.557	2.016	0	40	JEAB	
COc1ccc(N(CCCC(=O)NCCOc2ccccc2OC)S(C)(=O)=O)c(OC)c1	224710635	SGDKQLMSWVGSFB-UHFFFAOYSA-N	466.556	2.454	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3	245229523	AHRVUJMZKAJYSS-OJOAZYHRSA-N	467.566	2.260	0	40	JEAB	
CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1	257221164	DNTUIQURXILTNG-HSZRJFAPSA-N	486.016	2.048	0	40	JEAB	
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cn3cc(CO)nn3)C2)n1	257323357	WJVDDXNVIJHESH-INIZCTEOSA-N	455.950	2.353	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(OC)c1	408650854	ADTXOTBTUMNPTL-FGAFXAAGSA-N	458.511	2.241	0	40	JEAB	
CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]12	504224570	YXKLVBVANMTDHK-QSXDINTFSA-N	465.531	2.089	0	40	JEAB	biogenic
O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2	2056225315	KPHVHWRZYPCWMU-HNAYVOBHSA-N	460.403	2.383	0	40	JEAB	
CCC(C)(C)n1nnnc1CN(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	925661	VVMYVAARLHODLP-UHFFFAOYSA-N	453.591	2.303	0	40	JEAB	
Nc1ccn([C@H]2O[C@@H](CO[C@@H]3CCCCO3)[C@@H](O[C@@H]3CCCCO3)[C@H]2O[C@@H]2CCCCO2)c(=O)n1	5063179	IYNSAKUTPCUQER-VACLZMJPSA-N	495.573	2.090	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2OC)[C@H](C)C1	8705743	VQLKGUJDHBJSIS-CYBMUJFWSA-N	476.523	2.066	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1cccc(S(=O)(=O)N3CCCC3)c1)n2CC	8725192	QMZFUZWZHABPJL-UHFFFAOYSA-N	474.587	2.103	0	40	JEAB	
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	9670750	PPCQTABXSXCBPV-UHFFFAOYSA-N	491.913	2.224	0	40	JEAB	
CCc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccc(OC)c(OC)c3)c2N)cc1	9677972	IDCZUXULOGNJAY-UHFFFAOYSA-N	452.515	2.051	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(S(C)(=O)=O)c3)o2)cc1	9707626	BNSLLYSUVATXEQ-UHFFFAOYSA-N	478.552	2.423	0	40	JEAB	
O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1cccnc1	9715301	XUSPFKOADDVCAG-GOSISDBHSA-N	464.975	2.101	0	40	JEAB	
Cc1cccc(C)c1OCCOC(=O)/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	10025756	HJHREIPKPWMSJB-VAWYXSNFSA-N	472.563	2.315	0	40	JEAB	
Cn1cc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666189	NLWAAXHFGUVXBM-UHFFFAOYSA-N	473.508	2.342	0	40	JEAB	
CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(-n3cccn3)nn2)CC1	13009245	KLDPQDNSKSFDLM-UHFFFAOYSA-N	493.387	2.334	0	40	JEAB	
Cc1cc(C)cc(-n2ncc3c(OCC(=O)N4CCN(C(=O)c5ccco5)CC4)ncnc32)c1	13016022	NTXOHTWWPWSJSX-UHFFFAOYSA-N	460.494	2.389	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(F)cc1)OCc1cc(=O)n2c3c(sc2n1)CCCC3	13112746	HEVPEZFMTZGIPD-UHFFFAOYSA-N	465.528	2.186	0	40	JEAB	
CC(C)n1c(O)c([C@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O	13541335	SNXNRZALGRZPQJ-CYBMUJFWSA-N	460.874	2.193	0	40	JEAB	
CCN1C(=O)[C@H](NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)c2cc(Br)ccc21	13625960	SWEHMAQHGNONRB-LJQANCHMSA-N	490.354	2.349	0	40	JEAB	
COC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)cc1	13734458	JAGWCIZNLGIVHH-UHFFFAOYSA-N	466.537	2.285	0	40	JEAB	
O=C(NCCC(=O)N1CCN(C(=O)N2CCCCC2)CC1)c1ccc(Br)cc1	14490862	DAMOCGYPIVGQAW-UHFFFAOYSA-N	451.365	2.319	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccccc1C(=O)NC1CC1	15195331	XIRFVTHDQMGZMQ-UHFFFAOYSA-N	498.561	2.300	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)NC(=O)N[C@@H]1c1ccccc1	16051155	PUABRCWMCLIUKM-JOCHJYFZSA-N	488.500	2.371	0	40	JEAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2c1	19569202	SALFWCHEXNOMBM-MSYCTHLASA-N	463.586	2.180	0	40	JEAB	
CC(C)(C)c1ccccc1OC[C@@H](O)CN1C(=O)N[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O	22021184	MRXDLUBEKNJXEX-UPCLLVRISA-N	490.553	2.488	0	40	JEAB	
Nc1ccn([C@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2(F)F)c(=O)n1	22058332	ZPUUYUUQQGBHBU-MMOPVJDHSA-N	471.416	2.441	0	40	JEAB	in-vitro
O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	22801707	JORLLFJHHGWKCG-HSZRJFAPSA-N	475.655	2.088	0	40	JEAB	
CCCCN(C(=O)Cc1csc(NC(=O)C2CC2)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23055741	KQFICAMJLUVDCX-UHFFFAOYSA-N	496.593	2.348	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)c(OC)c1	23077547	DDDKOJWIHZWSBE-ZWKOTPCHSA-N	497.548	2.464	0	40	JEAB	
COc1ccc(CN2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1OC	30497393	ADQSKLKEJOMHIT-UHFFFAOYSA-N	459.568	2.337	0	40	JEAB	
CC[C@H](C)[C@H](C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12)N1C(=O)c2ccccc2C1=O	32724157	ZPNVDDSVAKNGND-VBKZILBWSA-N	473.489	2.335	0	40	JEAB	
COc1cc(/C=c2/sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)cc(OC)c1OC	33339606	OWSIKFDHSYJHBB-VCHYOVAHSA-N	471.922	2.329	0	40	JEAB	
Cn1nc(C(=O)N2CCOCC2)cc1C(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1	36612419	MNSZIGSMBAUZQI-UHFFFAOYSA-N	464.313	2.091	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1	58176699	SPIMBFDUZLLRFY-KRWDZBQOSA-N	476.624	2.318	0	40	JEAB	
Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1	69924600	VIUAOXQAMLTDNP-OALUTQOASA-N	499.559	2.213	0	40	JEAB	
CCOC(=O)C1=NO[C@H]2[C@@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]12	100332140	BEFSELWFUMNQME-BJZYWMRJSA-N	486.834	2.290	0	40	JEAB	
Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)COc4ccccc43)cc2)c1C	100671318	AKPRPTUNOOPXCZ-YYDJUVGSSA-N	470.507	2.268	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)s1	225748056	BONRGRFZAANQFU-UHFFFAOYSA-N	484.625	2.292	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)CC[C@@H]2Oc2ccccc2)CC1	257235950	HAFBLPGLTDWXJW-UNMCSNQZSA-N	465.550	2.489	0	40	JEAB	
Cc1nn(C)cc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1	257274840	NMWDUDAPVSKSDF-QHCPKHFHSA-N	462.978	2.281	0	40	JEAB	
CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@H](C)O)CC2=O)cc1	408616342	XUWURUCRJZFRCX-HKUYNNGSSA-N	453.539	2.425	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1	408663645	QDNKDMDDFKWHDG-FGAFXAAGSA-N	458.511	2.241	0	40	JEAB	
COc1cc(CNC[C@]2(O)CN(C(=O)c3ccc(Cl)cc3)CC[C@H]2O)cc(OC)c1OC	585283630	BAQPYIVSSOUXQB-OFNKIYASSA-N	464.946	2.094	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)cc1C	3313363	LBJWZYUUHUKGJB-IFXJQAMLSA-N	454.932	2.166	0	40	JEAB	
CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)cc2c1	6197738	XWKNDGRAWMBSFI-UHFFFAOYSA-N	459.660	2.051	0	40	JEAB	
Cc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1	9463588	YFHUOTXPTYWVDD-UHFFFAOYSA-N	474.579	2.457	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1N1CCCC1=O	9640789	NSHVGNLCFBBXIA-UHFFFAOYSA-N	457.552	2.406	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)CC1	9916219	CGLFOMOMBUIHME-UHFFFAOYSA-N	473.542	2.445	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1	12716225	GOUXGIZECOHFEV-OXJNMPFZSA-N	470.530	2.498	0	40	JEAB	
CC(=O)c1cc2c(cc1NC(=O)CN1CCCN(S(=O)(=O)c3ccc(F)cc3)CC1)OCO2	12768363	INYNZQJNZMYFPT-UHFFFAOYSA-N	477.514	2.092	0	40	JEAB	
CCc1cccc2c1NC(=O)[C@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	12881601	DLHWMJLGALCQLF-PTNLABRWSA-N	461.518	2.077	0	40	JEAB	biogenic
COCCN(Cc1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1nnc(-c2cccs2)o1	12913608	SYVPPWFRFRAOIR-UHFFFAOYSA-N	478.596	2.468	0	40	JEAB	
CCC(=O)N1N/C(=C2/C(=O)NC(=O)N(CCc3ccccc3)C2=O)C[C@@H]1c1ccc(OC)c(OC)c1	13120379	JYNWPBUNVHZUAN-UPHPNCSHSA-N	492.532	2.467	0	40	JEAB	
Cc1ccc(Cl)cc1N1CCN([C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	14920945	UIFHJMHOYLYXQJ-KRWDZBQOSA-N	465.019	2.165	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1	19527920	LMXOWXFZWFWYNK-JOCHJYFZSA-N	467.574	2.374	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CC(=O)N3)CC1	19821431	ZEZKNWVMQJOSLV-ZDUSSCGKSA-N	491.907	2.406	0	40	JEAB	
COc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20013055	BPXKSXNPZVKQPX-CQSZACIVSA-N	452.529	2.219	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1	20030662	LHXZJWDRPCLWKB-UHFFFAOYSA-N	483.587	2.113	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)CC2)cc1	20041054	ZIHWCJHMTCXZOL-UHFFFAOYSA-N	477.608	2.125	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	20757233	JBPZBEGLVNPEOI-KKPNIWNPSA-N	458.518	2.086	0	40	JEAB	biogenic
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1C	22528463	CCXZZBCHPKXVAD-UHFFFAOYSA-N	489.579	2.299	0	40	JEAB	
COc1cccc(N2C[C@H](NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)c1	22664464	LMKRUFIRSIGJJW-GOSISDBHSA-N	452.511	2.057	0	40	JEAB	
Cc1sc2nc(CN3CCN([C@H](C(=O)N4CCOCC4)c4ccccc4)CC3)[nH]c(=O)c2c1C	22788464	QYWPRGZUVCWACH-QFIPXVFZSA-N	481.622	2.319	0	40	JEAB	
O=C(NCc1ccco1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1	22851473	RSBLEWGGTOZVAU-QFIPXVFZSA-N	494.523	2.443	0	40	JEAB	
Cc1sc2nc(CN3CCN(C(=O)Cc4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C	23847083	ICTDPALDMPMNAC-UHFFFAOYSA-N	454.552	2.260	0	40	JEAB	
CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)CC1	32666630	WWEJWGMYZKLHMC-GOSISDBHSA-N	459.568	2.221	0	40	JEAB	
Cc1cccc(S(=O)(=O)Nc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)c(Br)c2)c1	62587327	LQUQSDHKKFZSCT-UHFFFAOYSA-N	497.414	2.284	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(O)=N2	95475290	BWWUFWNUIMYLPS-SFHVURJKSA-N	472.523	2.404	0	40	JEAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(OC)ccc21	100873136	WNVQUQSWOVZQBL-FCQUAONHSA-N	491.591	2.120	0	40	JEAB	
COc1cccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(SC)cc3)n2)c1	225029318	JXNKIIUEFSMUGK-UHFFFAOYSA-N	462.553	2.404	0	40	JEAB	
CN1CCN(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)[C@H](c2ccccc2)C1	245224943	INRCNXQHAVBQKT-SFTDATJTSA-N	476.668	2.254	0	40	JEAB	
Cc1ccc(F)cc1NC(=O)CN1CCN(S(C)(=O)=O)C[C@H](COCc2ccccc2)C1	257269670	MQWKTACITGLAHP-HXUWFJFHSA-N	463.575	2.483	0	40	JEAB	
Cc1cccc([C@H](CC(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(F)c3)CC2)NC(N)=O)c1	614024330	OUGRKSHTHNPWEN-UWJYYQICSA-N	455.534	2.405	0	40	JEAB	
Cc1n[nH]c(C)c1CC(=O)N1CCO[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1	643556079	IMBPXHXHOFJMJL-RUZDIDTESA-N	454.571	2.430	0	40	JEAB	
O=C(NCc1ccc(F)cc1F)[C@H]1C[C@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2	2056225314	KPHVHWRZYPCWMU-DNVCBOLYSA-N	460.403	2.383	0	40	JEAB	
CCn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nnc1-c1cccs1	3452755	LFVAEOWGTNZSJP-UHFFFAOYSA-N	497.606	2.262	0	40	JEAB	
Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)cc2c1	6300349	JWLPAWHEUPEVAI-UHFFFAOYSA-N	459.660	2.105	0	40	JEAB	
Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1Cc1ccc2c(c1)OCO2	8900170	DWSUNZAYQYLWRZ-UHFFFAOYSA-N	483.912	2.165	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccncc1	9061232	DGAIUXCWKKCZSH-FPOVZHCZSA-N	490.651	2.037	0	40	JEAB	
O=C(Nc1nn2cnnc2s1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	9125559	CFGYCWZGXZMFOK-UHFFFAOYSA-N	477.391	2.049	0	40	JEAB	
Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCN(c2ccccc2F)CC1	9264437	LFUYOXVNOBJIDX-UHFFFAOYSA-N	486.548	2.464	0	40	JEAB	
COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)c1	9306046	JQOMTAKJWHCDKN-UHFFFAOYSA-N	455.496	2.434	0	40	JEAB	
O=C1OCC[C@H]1Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1	9478109	TYGACFSCNRILJJ-GOSISDBHSA-N	478.596	2.489	0	40	JEAB	
COc1ccc(-c2nc(SCC(=O)N3CCC(C)CC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC	9517580	AVYMITMUVJPOPL-UHFFFAOYSA-N	499.593	2.062	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O	9614232	KRRSZACXQLFRJT-XMMPIXPASA-N	464.478	2.062	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(OC)c(F)c1	9761649	GCENPTLPZZIOBU-UHFFFAOYSA-N	466.418	2.464	0	40	JEAB	
COC(=O)c1ccc([C@H]2c3c(-c4ccc(OC)c(OC)c4)nnc(O)c3Nc3nnnn32)cc1	10297278	GNBQUJYMTLOHHF-IBGZPJMESA-N	461.438	2.334	0	40	JEAB	
COC(=O)C1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)CC1	10542123	KQPXSIGKBSUAGL-NRFANRHFSA-N	458.536	2.363	0	40	JEAB	
O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1	11408622	BAMSZAJHIFECAC-UHFFFAOYSA-N	451.501	2.427	0	40	JEAB	
CC[C@H](C(=O)NCCC(C)C)N(Cc1cccc(OC)c1)C(=O)c1snc(C(N)=O)c1N	12637482	GGUUDNTXSPQRJQ-MRXNPFEDSA-N	461.588	2.416	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3F)CC2)cc1	12849788	FYZUOJRHJZIFLT-UHFFFAOYSA-N	497.614	2.151	0	40	JEAB	
CCOc1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)ccc1OCC(=O)N1CCOCC1	12902040	MISRHLBPTVOVGB-UHFFFAOYSA-N	473.501	2.173	0	40	JEAB	
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	13101610	NJLIXMPKNMUSNS-HUUCEWRRSA-N	472.571	2.110	0	40	JEAB	
CCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1)CC(=O)Nc1ccccc1OC	13134889	NPMCYMUELIDVJE-UHFFFAOYSA-N	462.572	2.153	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1	13150778	VBRQMDYLXDGHGF-XMMPIXPASA-N	474.521	2.372	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccccc1F)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13509067	GXCNILJARHLJPV-UZUQRXQVSA-N	469.517	2.082	0	40	JEAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccc(Cl)cc1	13692311	FWRLSGWCSJQRQV-GFCCVEGCSA-N	458.945	2.140	0	40	JEAB	
CN(Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O	14400473	CNTLPQPIZZLFIA-LJQANCHMSA-N	475.567	2.004	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1	14404808	ADPGPQAAIVDCRY-JOCHJYFZSA-N	488.541	2.295	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	21847867	XKECXVGKRJXVCG-IBGZPJMESA-N	452.555	2.397	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)c(OC)c1	22250133	FAZSNQKVIKLQBP-UHFFFAOYSA-N	470.931	2.396	0	40	JEAB	
COC(=O)c1cc(CN(C)C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)oc1C	22698133	FPOFWYSGMGPOND-INIZCTEOSA-N	450.513	2.104	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)Cc2csc(NC(=O)C3CC3)n2)N2CCOCC2)cc1OC	23098330	DYDZEYZNKHUANB-GOSISDBHSA-N	474.583	2.241	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)c2ccc3c(=O)[nH]c(CN4CCOCC4)nc3c2)cc1C	23508296	SKEWACHEURXDTA-UHFFFAOYSA-N	450.495	2.168	0	40	JEAB	
CC1=C(C)[C@@H]2C(=O)N(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)C=N[C@H]2S1	28616885	FEMSOJWSNGYVIP-IRXDYDNUSA-N	456.977	2.382	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	38753087	GMQJJQRDCLFUJV-UHFFFAOYSA-N	490.003	2.440	0	40	JEAB	
COC(=O)CC[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(F)c(Cl)c1)C(=O)OC	44889919	MRNJXLYPVVSTHI-MAUKXSAKSA-N	452.870	2.354	0	40	JEAB	
Cc1c(C(=O)N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)cnn1-c1ccc(Br)cc1	62625802	TZLKPORGVZOJTQ-UHFFFAOYSA-N	470.327	2.230	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2cc(S(N)(=O)=O)ccc21	100876793	XZINQGSJEQXSIX-LNVKXUELSA-N	455.517	2.418	0	40	JEAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O	104859039	HRQHPFFOWQQPGS-JLTOFOAXSA-N	455.536	2.393	0	40	JEAB	
COC(=O)c1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)/C=C/C(=O)O)c3)C2=O)cc1	113560843	NDAPWQGFTMTKFF-OAGJVSPASA-N	454.460	2.477	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)N(C)C)c1	224730614	GLPBVVGDDLNHRC-UHFFFAOYSA-N	474.627	2.065	0	40	JEAB	
CC(C)(C)c1ccc(CN2CC[C@@H]3[C@@H](CCCCN3S(C)(=O)=O)C2)c(OCC(N)=O)c1	257250565	JNALQRNZLQBEEG-FXAWDEMLSA-N	451.633	2.484	0	40	JEAB	
CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O	257254120	KBRWACOYMHOCPG-VWLOTQADSA-N	494.596	2.064	0	40	JEAB	
COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1CC[C@@](O)(CN2CCC(NC(C)=O)CC2)C1	257292153	QKFQVOYGRMSGKE-HHHXNRCGSA-N	484.641	2.261	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N[C@H]3CCc4cc(OC)c(OC)cc43)C2=O)cc1	524730968	FBFRBKZNSKMMAQ-OALUTQOASA-N	453.495	2.327	0	40	JEAB	biogenic
CCOc1cc(CN(C)C[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN1CCOCC1	585271545	GDHISLXPMGMQDD-SANMLTNESA-N	488.604	2.404	0	40	JEAB	
O[C@]1(COc2ccc(F)cc2)COCCN(Cc2cccc(OCCN3CCOCC3)c2)C1	585282198	ZIKGKYPUFVRWQF-VWLOTQADSA-N	460.546	2.179	0	40	JEAB	
CCc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)on1	643558351	CQWOAIUSZSYEDU-CQSZACIVSA-N	462.934	2.440	0	40	JEAB	
COc1ccc(CN2[C@@H]3CN(C(=O)Nc4ccc(F)cc4F)C[C@@H]3OCCS2(=O)=O)cc1	1534640216	UVFCFVXVFJOFRP-UXHICEINSA-N	467.494	2.420	0	40	JEAB	
O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1)NCCC1=CCCCC1	3332692	VCXQRFYSSQSWFP-UHFFFAOYSA-N	459.362	2.277	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	8453235	RGFSMFASPIPECD-ZNQKWNQWSA-N	480.542	2.434	0	40	JEAB	
COc1cccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)c1	8708376	WWMYDSCBBXPYBM-UHFFFAOYSA-N	450.543	2.250	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)NC(=O)N[C@H]1C	9125736	RHLZLKYXJZTJHU-HNNXBMFYSA-N	499.545	2.113	0	40	JEAB	
C[C@@H]1CCN(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c2ccccc2S1	9515983	DOVIKVXNECDHSU-IQMFZBJNSA-N	477.550	2.347	0	40	JEAB	
CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n[nH]c1=O	9691831	HDQZQSRZUYENCA-UHFFFAOYSA-N	459.981	2.150	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(Cl)c3c(c2)OCCO3)c(=O)[nH]c1=O	9730458	WTRIIXPBRDCHPM-UHFFFAOYSA-N	486.912	2.037	0	40	JEAB	
O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(N2CCCC2=O)cc1	9833503	KRGJOPSZKJGAIB-UHFFFAOYSA-N	474.558	2.288	0	40	JEAB	
CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C	10216722	UBKPFCNPBCNMBW-UHFFFAOYSA-N	456.524	2.087	0	40	JEAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O	12533023	SIZWRJONRMILRE-KSFYIVLOSA-N	462.572	2.300	0	40	JEAB	
COc1ccc(N2C(=O)C[C@H](N3CCC(C(=O)Nc4ccccc4O)CC3)C2=O)cc1OC	12748795	ZWDREXDJQUJPCE-SFHVURJKSA-N	453.495	2.392	0	40	JEAB	
COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H]2CCCN2S(C)(=O)=O)cs1	12818661	DJDOVPNTLKCWKS-MRXNPFEDSA-N	453.542	2.304	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccccc1Br)N1CCN(Cc2ccccc2)CC1	12998821	KWUAJAPWORPBIV-UHFFFAOYSA-N	466.401	2.462	0	40	JEAB	
C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(C(N)=O)cc1	13098075	CXDZQKPLKOSNDK-HNNXBMFYSA-N	459.524	2.144	0	40	JEAB	
O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccco1	13503350	UCLNFPASBUDFRN-UHFFFAOYSA-N	459.499	2.042	0	40	JEAB	
CCOc1cc(/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)ccc1OC(C)=O	16734760	DXJSBAINKOJHAI-BKUYFWCQSA-N	463.515	2.282	0	40	JEAB	
COc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1OC	16756137	FNNTXZGLSJYYLW-UHFFFAOYSA-N	475.527	2.433	0	40	JEAB	
COc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	18075276	XCDQUUIMMXOQME-UHFFFAOYSA-N	476.551	2.062	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	19236463	GBQDXIFBIIYLPM-XMMPIXPASA-N	489.580	2.390	0	40	JEAB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN4CCC[C@@H]4C3)cc2c1	19522983	RPSAIRVSTJFWPO-QTEQDKRBSA-N	463.586	2.125	0	40	JEAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCOCC3)c(=O)[nH]c2cc1OC	19550926	FTQXARSQAOANJE-NRFANRHFSA-N	454.531	2.459	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)CC2)cc1F	22921915	WKPOCJDAUCIACU-QFIPXVFZSA-N	489.613	2.168	0	40	JEAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCN(c4ncccn4)CC3)C2=O)cc1	23382326	DFPPCALOEMCYBY-UHFFFAOYSA-N	488.548	2.069	0	40	JEAB	
CCCN(C(=O)COC(=O)CCOc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	24772870	YETYKINPVLTEEJ-UHFFFAOYSA-N	494.548	2.231	0	40	JEAB	
CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2CC)s1	28212001	KCMHOLJVNFWSIC-NSHDSACASA-N	489.583	2.490	0	40	JEAB	
CNS(=O)(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)s3)C2)ccc1C	30859780	ZBAPZECNVGGJJF-HNNXBMFYSA-N	471.626	2.312	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	35374435	IHFQYUPHFZQLSY-SPFFUNRUSA-N	457.889	2.089	0	40	JEAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2c1	57594721	ZFKXIZCGJOBDIM-JOCHJYFZSA-N	464.501	2.257	0	40	JEAB	
O=C(c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1)N1CCN(C(=O)c2ccco2)CC1	71768223	QMCMBALMGAGTDM-UHFFFAOYSA-N	459.466	2.386	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21	101169563	WRUIBFRMSNSWCK-ZWKOTPCHSA-N	457.393	2.073	0	40	JEAB	
OC[C@H](c1ccc2c(c1)OCO2)N(CCc1nnc2ccccn12)C[C@H](O)c1ccc2c(c1)OCO2	106177366	WXKPJYMZBOBKQH-UXHICEINSA-N	490.516	2.498	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222976297	GYVUKEIXTTZADB-INIZCTEOSA-N	475.542	2.304	0	40	JEAB	
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-n1cnnc1	223174187	ATQWDVAPBMASRA-VXKWHMMOSA-N	466.615	2.098	0	40	JEAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)s1	224714765	DDDLXLPFIMTVJN-UHFFFAOYSA-N	481.581	2.295	0	40	JEAB	
CCOc1ccc2nc(NC(=O)CN3C[C@@H](O)[C@H](Oc4ccc(C(=O)O)cc4)C3)sc2c1	257313317	URUVEZUYEUENRB-QZTJIDSGSA-N	457.508	2.456	0	40	JEAB	
CCCCS(=O)(=O)N1CCC(C(=O)NCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)CC1	518716222	HECMSPYJBGMWKF-NRFANRHFSA-N	465.616	2.054	0	40	JEAB	
Cc1cnn(CC(=O)N2CCO[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1	585282898	BODHQXCWAGFYEG-XMMPIXPASA-N	490.988	2.079	0	40	JEAB	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604405370	RLCCRNRHLJSOQU-KRWDZBQOSA-N	469.494	2.303	0	40	JEAB	biogenic
COc1ccc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)cc1	643574322	PJSRKQICHBKQGX-XZOQPEGZSA-N	482.577	2.123	0	40	JEAB	
O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc2c(c1)CCC2	3359092	DFLAYPADSAXFAH-UHFFFAOYSA-N	462.499	2.131	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)COc3ccccc3)cc2)nc(C)n1	3365898	WDGTVVPQOUADNO-UHFFFAOYSA-N	469.523	2.028	0	40	JEAB	
CC1(C)Cc2cccc(OCC(=O)OCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)c2O1	8825004	HQYVOQXUFOGZFE-UHFFFAOYSA-N	456.451	2.442	0	40	JEAB	
COc1ccc(-n2nc3c(c2NC(=O)[C@@H]2CC(=O)N(c4ccccc4)C2)CS(=O)(=O)C3)cc1	8910366	ZEBXIQNOZXRBNS-OAHLLOKOSA-N	466.519	2.301	0	40	JEAB	
Cn1c(NCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C	8951334	LPKUHPKAOJRUQI-UHFFFAOYSA-N	453.886	2.476	0	40	JEAB	biogenic
CCc1nnc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)s1	9377208	PZAIPWNWYJONRC-INIZCTEOSA-N	474.564	2.400	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2Cl)c1	9577804	AXNIFHVSDSVVTE-HXUWFJFHSA-N	479.986	2.127	0	40	JEAB	
O=S(=O)(c1ccc2oc(SCc3nnnn3-c3ccccc3)nc2c1)N1CCOCC1	9594360	DEGVCKOJBVDTPQ-UHFFFAOYSA-N	458.525	2.117	0	40	JEAB	
CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)S(=O)(=O)c1ccc(Cl)cc1	9662206	CCBNTAHIQUMXNW-UHFFFAOYSA-N	471.988	2.384	0	40	JEAB	
C[C@H](OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	9743727	GDELMAQUOILVSB-INIZCTEOSA-N	484.538	2.021	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc2c(c1)OCCO2	9761828	NDAYITDUXABKPR-UHFFFAOYSA-N	469.425	2.337	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	9883544	CXYQQSDMRRYAFD-MRXNPFEDSA-N	471.535	2.234	0	40	JEAB	
CCCc1cc(O)nc(SCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1	11443430	XYXGYLHGCCJNEV-UHFFFAOYSA-N	498.609	2.397	0	40	JEAB	
COc1ccc(CCNC(=O)c2ccc(Cl)c(N3C(=O)CCS3(=O)=O)c2)cc1OC	12003308	RBQJFFWMGVVVAN-UHFFFAOYSA-N	452.916	2.396	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1	12749791	DIJIDNMWOUPSLQ-HXUWFJFHSA-N	487.578	2.192	0	40	JEAB	
CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)[C@@H]1CCS(=O)(=O)C1	12890537	PSFDGYCBYWAOLV-QGZVFWFLSA-N	472.629	2.299	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)CC2)c1C	12895153	SMNVBFQENONQGW-XMSQKQJNSA-N	465.641	2.207	0	40	JEAB	
COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)c1	13085134	QMTQRGAORJDRIQ-HSZRJFAPSA-N	452.555	2.233	0	40	JEAB	
CC(C)[C@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503313	UVMVRSGJSRVXIN-NZQKXSOJSA-N	479.643	2.446	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)N(c3cc(C)ccc3C)S(C)(=O)=O)CC2)cc1	13669333	AOHDRTILNFOSKU-FQEVSTJZSA-N	493.651	2.299	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	20757502	PJFNFMLIJCUIDD-IMIIHFCZSA-N	458.518	2.086	0	40	JEAB	biogenic
COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1OC	20809812	HNIZYHIULOHQID-IRXDYDNUSA-N	479.574	2.415	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1	21149633	MJKWVHXIUFXBTK-UHFFFAOYSA-N	456.547	2.187	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)CC1	22232760	FHXVSTWDFDOVTI-UHFFFAOYSA-N	493.557	2.471	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N[C@@H](CN2CCOCC2)c2ccccc2)cc1	23249004	PYGVZOPSDPQXLA-CVDCTZTESA-N	474.627	2.363	0	40	JEAB	
O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1	23675138	SQCBPFYZMUDDLF-UHFFFAOYSA-N	480.594	2.344	0	40	JEAB	
COc1cccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)n2)c1	23957221	RWBVXTCQWXJNCQ-UHFFFAOYSA-N	486.550	2.413	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N1CCN(C/C=C/c2ccccc2)CC1	23990149	PTQOGBORXRDGMT-REXAPNPKSA-N	499.681	2.149	0	40	JEAB	
O=C(c1ccc2ccccc2c1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	24837677	LTBBSBDQEWKGRP-UHFFFAOYSA-N	466.563	2.218	0	40	JEAB	
CCCNS(=O)(=O)c1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1	32819244	ZSCHZDKPRYOFAT-UHFFFAOYSA-N	479.624	2.220	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2cn3cc(Cl)ccc3n2)c1	32945489	BVPRBMNWYMBUMT-UHFFFAOYSA-N	478.958	2.432	0	40	JEAB	
Cc1cccc(-n2nnnc2SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)c1	39983539	HYFHALLCHAGUNH-UHFFFAOYSA-N	475.600	2.018	0	40	JEAB	
C[C@H]1CCCN(C(=O)C2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C1	40090922	MVOMOUUVUHCKGD-ZGBFETHSSA-N	489.638	2.218	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1	58176700	SPIMBFDUZLLRFY-QGZVFWFLSA-N	476.624	2.318	0	40	JEAB	
O=c1cc(CO)oc(C(c2ccccc2OC(F)(F)F)c2oc(CO)cc(=O)c2O)c1O	95473659	XRQCXUOTGFRRSM-UHFFFAOYSA-N	456.325	2.068	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(F)cc1)c1ccc(I)cc1	223774217	FRLDUQAWZISHOS-UHFFFAOYSA-N	492.310	2.392	0	40	JEAB	
Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)C)c1	225512241	OOOFOLNPADULPE-SFHVURJKSA-N	471.579	2.472	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C[C@H]3CCCO3)cc2)C1	245237726	SWEILBMTDATQKT-JFIYKMOQSA-N	494.643	2.250	0	40	JEAB	
Cn1ccc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCc3ccccc3C2)n1	257275803	NQYIZAIHBYBVHW-LWSSLDFYSA-N	450.514	2.297	0	40	JEAB	
CN(CCCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C)C(=O)Cn1cccn1	643559933	UKGQARXGYWGJNO-QFIPXVFZSA-N	483.613	2.213	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2N)c1	3319240	MBYOSDFNLWPHIN-CRAIPNDOSA-N	480.660	2.476	0	40	JEAB	
NC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc2c1CCCC2	3331785	ZWFWTIILKZQCLE-UHFFFAOYSA-N	491.591	2.306	0	40	JEAB	
CCCc1nc(SCC(=O)Nc2cc(Cl)ccc2OC)c2c(=O)n(C)c(=O)n(C)c2n1	6529690	CEBHAADMOOWJFV-UHFFFAOYSA-N	463.947	2.373	0	40	JEAB	
COc1ccc(CCn2c(C)cn3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1OC	8706317	FRSFAQPQTHLHRQ-UHFFFAOYSA-N	494.596	2.204	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)ccc1Br	9244468	SAUMJGRKAGRISX-UHFFFAOYSA-N	463.361	2.244	0	40	JEAB	
NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(I)cc2)ccc1Cl	9562073	VZVYLNZFTLKSPI-UHFFFAOYSA-N	494.694	2.388	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	9664196	JWMQSUMDPQHAJL-UHFFFAOYSA-N	490.607	2.319	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2Cl)cc1	9806819	ICGNICBWWMZFLU-CQSZACIVSA-N	451.932	2.257	0	40	JEAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c(=O)n(-c2ccccc2)n1C	9883716	KAVDQLPCXZAFEB-MRXNPFEDSA-N	487.516	2.325	0	40	JEAB	
O=C(N[C@@H]1C=CS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1	12323069	LJTMWXTUICPQBD-CYBMUJFWSA-N	467.525	2.277	0	40	JEAB	
CCOc1ccccc1C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c1ccccc1OCC	12876290	JEHLESJZBNKZMN-UHFFFAOYSA-N	486.521	2.120	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3ccc(F)cc3)CC2)cc1	13136174	BVEDBFBLCSBXPE-UHFFFAOYSA-N	461.559	2.106	0	40	JEAB	
Cc1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1	13150937	BPFIZIYZYQDKIV-IBGZPJMESA-N	479.986	2.255	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1	14121943	NJYCAQNOHFPNSY-HSZRJFAPSA-N	485.606	2.128	0	40	JEAB	
CCOc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCCCC1	14124759	FEIGBFLLQSNZTC-UHFFFAOYSA-N	461.540	2.376	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c(C)c1	14916977	AXKIHANELLUDIO-KRWDZBQOSA-N	471.583	2.115	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)NC(N)=O)n2CC(C)C)c1	15089261	GGVQMFXWWBQTFO-CQSZACIVSA-N	482.632	2.307	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H]2[C@@H]3C(=O)N(c4nc5cc(OC)ccc5s4)C[C@]34C=C[C@H]2O4)CC1	15905384	SSFUJXVYTPCDRT-DRCLYLBJSA-N	497.573	2.393	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Br	16450330	OWSSUENYTNNZGR-UHFFFAOYSA-N	455.330	2.488	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOCC3)c12	16992707	QAJYYUOGMTWZGF-KRWDZBQOSA-N	458.515	2.378	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4c(c3)OCCO4)cc2)C[C@@H](C)O1	18073351	SPGHGRYWNXDNBI-IAGOWNOFSA-N	460.552	2.228	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)CCc1ccsc1	21897823	GGFQRCNJIXCWEB-UHFFFAOYSA-N	486.015	2.452	0	40	JEAB	
CCCn1ccnc1SCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	22617229	KWNGWMPCELOQAK-UHFFFAOYSA-N	454.574	2.053	0	40	JEAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O	23701832	CAMAEWFDIXQAAJ-VBKZILBWSA-N	453.465	2.250	0	40	JEAB	
O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	24775722	BADRGMYIXIIXFC-UHFFFAOYSA-N	497.982	2.162	0	40	JEAB	
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCCN1CCN(c2ncccn2)CC1	29278415	NMOBOUQFYFILQS-QKNOUNDKSA-N	482.673	2.462	0	40	JEAB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1)C(=O)Nc1ccc2c(c1)OCCO2	32708107	CFRLDLQNTHKIMF-GFCCVEGCSA-N	488.440	2.482	0	40	JEAB	
CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)C(=O)N(C)C	32931675	NPUUAQOWIUZTST-GOSISDBHSA-N	461.987	2.499	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)cc1Br	32932947	VVAIKFMPDUPRCH-UHFFFAOYSA-N	468.373	2.063	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2CCS(=O)(=O)CC2)c1	52518708	FHMLUGLIZIFMNV-NRFANRHFSA-N	457.552	2.465	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)N1CCN(c2ccccc2F)CC1	67197196	PNZGWZQPNINGCF-UHFFFAOYSA-N	462.481	2.292	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)CC1	67235238	NXRZVKOLXROQCR-UHFFFAOYSA-N	487.560	2.063	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	103012976	LIUWEQMOMCGOLE-IYBDPMFKSA-N	462.553	2.448	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222948397	KVXYQILBLTZUOP-IBGZPJMESA-N	453.511	2.284	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223433043	JVNPWUXFBQZJJW-FQEVSTJZSA-N	465.547	2.154	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223475087	RGJOICBLCRBDJN-FQEVSTJZSA-N	475.611	2.447	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224831266	ODAYRDXHZYOBCQ-OAHLLOKOSA-N	477.970	2.428	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225690609	IAYBJAUWZXOKJN-SFHVURJKSA-N	489.594	2.166	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccccc1O	245229268	SDZRUNTYTGHAFW-LDTINLDHSA-N	472.544	2.088	0	40	JEAB	
CC(=O)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)[C@H](c2ccc(OC(C)C)cc2)C1	257200244	ACOKQIAVNOLXBS-QFIPXVFZSA-N	451.527	2.487	0	40	JEAB	
O=C(CN1CCO[C@H](c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)C1)Nc1ccc2[nH]c(=O)[nH]c2c1	257333656	YCMKOERCYLBYTB-QFIPXVFZSA-N	498.490	2.491	0	40	JEAB	
O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	6144165	SCZCFYYCEHFZMZ-XMHGGMMESA-N	486.575	2.332	0	40	JEAB	
CCCCN(C(=O)CNc1ccc(I)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O	9768024	KBOWCOXYFFFTDB-UHFFFAOYSA-N	499.353	2.379	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCC3(c4ccccc4)CCC3)c2)CC1	10221511	FEGXBOCMHAQJBC-UHFFFAOYSA-N	455.580	2.391	0	40	JEAB	
O=S(=O)(CCn1cnc2ccccc21)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	10514793	PLILVTWZTDGTLE-UHFFFAOYSA-N	462.597	2.331	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=S)[nH]c2c1	12415785	NTZVANJIXUCBCJ-UHFFFAOYSA-N	456.499	2.334	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)c1	12733913	XKMHMCZTGJXONA-UHFFFAOYSA-N	485.653	2.234	0	40	JEAB	
CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)CC)CC2)cc1S(=O)(=O)N1CCCCC1	12994499	UVPCOFDCVLLYDQ-UHFFFAOYSA-N	487.644	2.260	0	40	JEAB	
COc1cc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc(OC)c1	13038736	NEVZHEUUWAPDJJ-AWEZNQCLSA-N	469.510	2.316	0	40	JEAB	
Cc1sc2ncn(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)c(=O)c2c1C	13040922	ZSKLWGSNKMWSMS-UHFFFAOYSA-N	486.619	2.097	0	40	JEAB	
CCCn1c(N)c(C(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)c(=O)[nH]c1=O	13059470	SGJRARPCSBGBQW-OAQYLSRUSA-N	484.578	2.438	0	40	JEAB	
CCN(CC(=O)NCc1cccs1)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	13134359	GIQTZHALBKOLHJ-UHFFFAOYSA-N	464.613	2.109	0	40	JEAB	
CC[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1	13503346	JSYOKPZQYVQDII-RBBKRZOGSA-N	491.585	2.207	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cn4cncn4)cc3)CC2)cc1	13731499	IVOWOZQHIRIIOK-UHFFFAOYSA-N	482.566	2.324	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCc1nc2ccccc2c(=O)n1Cc1ccco1	14241688	KLSFFTWKAVMDFN-UHFFFAOYSA-N	492.513	2.210	0	40	JEAB	
O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(N2C(=O)CCC2=O)cc1	15319328	ZGNWDLASSMTJGC-UHFFFAOYSA-N	464.522	2.266	0	40	JEAB	
O=C(CSc1nn2c(=O)c3c(nc2s1)CCN(C[C@@H]1CCCO1)C3)N1CCCCCC1	15414346	JSCNRMNLNDMGBP-HNNXBMFYSA-N	463.629	2.183	0	40	JEAB	
CCSc1ncc2c(=O)n(CC(=O)NCc3cc(Br)ccc3OC)cnc2n1	20190985	GYUDJKILTCJIIS-UHFFFAOYSA-N	464.345	2.386	0	40	JEAB	
CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1	22322015	CRDFVUWWPQELGN-OAHLLOKOSA-N	473.580	2.241	0	40	JEAB	
O=C(c1ccc(C(F)(F)F)nc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	22609367	WWICEZMHNVRKHS-UHFFFAOYSA-N	457.459	2.252	0	40	JEAB	
CCOc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1S(=O)(=O)N(C)C	23015711	IHAGHMYYEPDCHC-UHFFFAOYSA-N	452.510	2.243	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)NC(=O)c1cccs1	23222039	PGQSBFZDSADNNX-JXMROGBWSA-N	474.516	2.333	0	40	JEAB	
CC(C)C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1	23995191	JBGXAJTVJUJHQF-QFIPXVFZSA-N	496.633	2.419	0	40	JEAB	
CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C	24605540	GFCOIGOERXPIPG-IBGZPJMESA-N	451.976	2.460	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1	27228929	QZOLKLQRVLCMPD-UHFFFAOYSA-N	467.950	2.462	0	40	JEAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)cc1C	28209782	KIBPZTHZXQFZLT-GOSISDBHSA-N	476.551	2.059	0	40	JEAB	
O=C(CSc1nnc2ccccn12)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O	96494727	GYVDHSPZQQGJIV-MHWRWJLKSA-N	483.531	2.403	0	40	JEAB	
C[C@@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc5c(c4)OCO5)[C@@H]4C=C[C@@]3(O4)[C@H]12	100785339	LSRIMIMKYMVJJN-IJCNETTBSA-N	462.458	2.448	0	40	JEAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1O[C@H](C)C(=O)O	108211121	OONCPUYHFNGAPZ-CDCQXCROSA-N	458.423	2.410	0	40	JEAB	
COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)c1	113966452	ROODDSKKHMJKAQ-UHFFFAOYSA-N	475.567	2.353	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222434577	NOQXJZDBDASQAF-KRWDZBQOSA-N	457.552	2.083	0	40	JEAB	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](OC)(OC3(C)C)[C@H](O)C[C@@]4(C)[C@H]1C2	225046018	ALJZEGCNMPANDZ-GEPROGCESA-N	490.549	2.384	0	40	JEAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCN1CCc2ccccc21	225661603	SDBJKJNCQCDGFO-UHFFFAOYSA-N	487.622	2.218	0	40	JEAB	
O=C(NCc1cccs1)[C@H]1[C@@H]2C(=O)N(C3CC3)[C@@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3	245229925	IMZNZOVDLMPSLS-PERZLDATSA-N	455.580	2.126	0	40	JEAB	
COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O	408602995	DRGGKIFFLJPTFT-MRXNPFEDSA-N	461.540	2.009	0	40	JEAB	
COc1ccc(-c2nnc(CN(C)C(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)o2)cc1OC	408714424	QJHBIPWKHNOQSS-IYBDPMFKSA-N	456.499	2.278	0	40	JEAB	
Cc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c(C)c1	409028200	IULCMFIPFGXUQQ-UHFFFAOYSA-N	459.568	2.143	0	40	JEAB	
CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(Cl)c(C(=O)NCc2ccccc2F)c1	590665907	PGUOOQBXIMLJEY-HXUWFJFHSA-N	474.920	2.475	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1cccc(Cl)c1	2192825	DFUUOIAMSLOLPI-LJQANCHMSA-N	482.777	2.458	0	40	JEAB	biogenic,in-vitro
O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1ccc2c(c1)OCO2	2461732	YQLLFGXOLVJOLD-UHFFFAOYSA-N	460.284	2.278	0	40	JEAB	
COCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21	2620875	OEOBDIBAGJRHBM-UHFFFAOYSA-N	490.607	2.434	0	40	JEAB	
CNS(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1	3355429	DSXBEGVVQPUJTC-UHFFFAOYSA-N	463.468	2.028	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1C	3358234	NWMHBOGASGXIKF-HNNXBMFYSA-N	470.478	2.358	0	40	JEAB	
C[C@H](OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2	3366074	ONMIYELHRWVKPB-ZDUSSCGKSA-N	468.915	2.302	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)NC(=O)N[C@@H]1C	9466687	RJKUJCTYZAOLJL-CYBMUJFWSA-N	499.973	2.190	0	40	JEAB	
Cc1cc(C(=O)COC(=O)c2nccnc2N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	10139561	OJQJYPNBLLTRSE-UHFFFAOYSA-N	460.494	2.304	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)CC2)cc1	10288329	WOPBJXPJHCVJGD-HXUWFJFHSA-N	493.651	2.299	0	40	JEAB	
CCc1cccc(OC[C@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1	10385266	ZLRURIQJPULIBV-LJQANCHMSA-N	463.538	2.062	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1C(N)=O	10884639	PGQXURCHPAEJLQ-UHFFFAOYSA-N	497.621	2.412	0	40	JEAB	
O=C(c1cn(C[C@@H]2CCCO2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CCN(C(=O)C2CC2)CC1	11666226	PFTGVGPPKNGUON-FQEVSTJZSA-N	475.549	2.012	0	40	JEAB	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C=O)c(=O)[nH]c3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1	12447642	BTXDTLDRUMNVOG-YPAWHYETSA-N	492.484	2.336	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1	12545190	LDCAYMTVGGAWIW-UHFFFAOYSA-N	468.373	2.172	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)CC1	12682002	ZEJVAFOAXFJVRZ-UHFFFAOYSA-N	456.616	2.296	0	40	JEAB	
CCN(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)Cc1nc2ccccc2c(=O)[nH]1	12817768	JRUUCIOXEYUTQZ-UHFFFAOYSA-N	471.583	2.414	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc(Cl)cc2)cc1	13502979	LUOZSEVRQFGYML-LJQANCHMSA-N	479.986	2.255	0	40	JEAB	
CCCN(CC1CC1)C(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl	14167685	ATJNLRBOIPCLAR-MOEXGYKKSA-N	457.980	2.410	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1	14823985	GPDCTWTWJLGGRW-UHFFFAOYSA-N	460.508	2.299	0	40	JEAB	
O=C(NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21)c1ccc2c(c1)OCO2	17179115	SKKLSTWLAXSUGZ-UHFFFAOYSA-N	485.548	2.307	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Br)cc1	19856173	RYUGRCLVUVTGNM-UHFFFAOYSA-N	496.383	2.326	0	40	JEAB	
CN(CCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)Cc1nc2ccccc2c(=O)[nH]1	23992150	MLQIZHFHBHOPPK-UHFFFAOYSA-N	477.974	2.287	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCOc3ccc(Cl)cc3)C2=O)cc1OC	24045387	OAHGQNXCXZRXSP-JOCHJYFZSA-N	461.902	2.319	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)nc3n4CCCCC3)CC2)cc1C(N)=O	24720107	DIRNQJHXDTWKBO-UHFFFAOYSA-N	498.609	2.240	0	40	JEAB	
O=C(c1cccc2c3c([nH]c12)CCC3)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	32786740	HZHMUIAASQTJDO-UHFFFAOYSA-N	495.605	2.035	0	40	JEAB	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](O)[C@]34O[C@](OC)(OC3(C)C)[C@H](O)C[C@]4(C)[C@@H]1C2	35465371	ALJZEGCNMPANDZ-MVTKERJQSA-N	490.549	2.384	0	40	JEAB	biogenic,in-vitro
Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C	38139267	ACCPUSAOYYQAIQ-UHFFFAOYSA-N	456.300	2.219	0	40	JEAB	biogenic
CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)[C@@]12C(=O)N(C(C)=O)c1ccccc12	39431426	JWDVQLZNYUEUPA-RUZDIDTESA-N	458.474	2.486	0	40	JEAB	
COc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(OC)cc5OC)c(=O)n4ccn3n2)cc1	49421731	GVXWJOMNDNUDQS-UHFFFAOYSA-N	474.477	2.475	0	40	JEAB	
CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@@H]1c1cccc(Br)c1	67286216	RBYLCYXBFPASHK-GOSISDBHSA-N	451.365	2.258	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1Cl	101168979	SSZSQADPQIBHMC-RBUKOAKNSA-N	473.873	2.298	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222521103	RETCBMQYFQAVDP-OAHLLOKOSA-N	484.981	2.255	0	40	JEAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223041342	BPDYFEJZRCQDCJ-QFIPXVFZSA-N	459.612	2.290	0	40	JEAB	
COc1ccc(NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1S(=O)(=O)N1CCCCC1	223280084	FCVLBDDPMLUEIB-NRFANRHFSA-N	495.623	2.441	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224122841	QFKJRKPSJUKJCX-OAQYLSRUSA-N	478.590	2.382	0	40	JEAB	
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1	224333013	JKKOCQAENRVFGB-UHFFFAOYSA-N	458.371	2.131	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225061945	UAQVUXOMWZDOSG-LJQANCHMSA-N	492.617	2.425	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408659773	NBALQLADXKSJOD-RNHZEXENSA-N	468.506	2.177	0	40	JEAB	
COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NC(=O)Nc4cccc(F)c4)[C@H]4CO[C@@H]3O4)c2cc1OC	952844811	KUQLSUGRBZLZLD-SSSFQFABSA-N	458.446	2.040	0	40	JEAB	biogenic,in-vitro
CC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)[C@@H]1CCS(=O)(=O)C1	9129271	LJSDOIWRCZGMQT-GOSISDBHSA-N	496.651	2.230	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1	9378610	ZLERGIGOMFDTBH-UHFFFAOYSA-N	477.539	2.246	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cnccn2)c1	9492635	RLVJAINCEZDPEA-UHFFFAOYSA-N	469.523	2.375	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnnn2C2CCCCC2)c(N)n(Cc2ccccc2)c1=O	9789152	PQOJNYWDOQGCIM-UHFFFAOYSA-N	469.571	2.127	0	40	JEAB	
CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)n[nH]c1=O	9871907	DLHIPSRAQSPQKL-UHFFFAOYSA-N	483.616	2.286	0	40	JEAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)C(=O)NC2CCCC2)c2cccnc2)o1	12641017	WUUONXSRGXKBLD-FPOVZHCZSA-N	454.527	2.411	0	40	JEAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCN(C(=O)C4CC4)CC3)C2=O)cc1	12679615	HOHLGLHIQYOYPP-UHFFFAOYSA-N	478.549	2.011	0	40	JEAB	
COCCN(C(=O)CCC(=O)Nc1nccs1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(O)cc1	13501937	YHQPIKVXTQMZEJ-NQIIRXRSSA-N	490.582	2.079	0	40	JEAB	
CC(=O)N[C@H](Cc1cccn1C)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1	13564854	NHWJBAKKLUSOJU-HSZRJFAPSA-N	482.606	2.195	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N1CCN(C)CC1	13593666	DUSBETSVXILJKT-MUXOPTKESA-N	458.628	2.340	0	40	JEAB	
Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N1CCN(CC(=O)N2CCOCC2)CC1	14108294	BRNQTLGKGYESOJ-BQYQJAHWSA-N	486.016	2.218	0	40	JEAB	
CCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1	16840271	NJMMMCJAZWCEMR-UHFFFAOYSA-N	474.517	2.131	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccccc1)N1CCN2CCC[C@@H]2C1)OCCO3	20084357	IVFHQUJWUPNRMM-CJFMBICVSA-N	499.575	2.204	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(OC)cc1	20636979	RBKKIRMCPGPSKD-LEWJYISDSA-N	454.502	2.363	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1	22231292	KUSWCOXFTRYGTP-UHFFFAOYSA-N	475.567	2.332	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1	25052719	FMXVMDBBRFLINC-QFBILLFUSA-N	494.591	2.068	0	40	JEAB	
C[C@@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1	25402707	VJDUOVSEHYWWPI-VQTJNVASSA-N	487.622	2.463	0	40	JEAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccccc1I	32865716	VZLFOWXLEYLVGO-UHFFFAOYSA-N	486.331	2.242	0	40	JEAB	
O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	32910409	PHKFXJHCBOPRFK-QGZVFWFLSA-N	485.846	2.031	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	34867489	WDPFESSTRJLWIJ-UHFFFAOYSA-N	453.948	2.302	0	40	JEAB	
O=C(CN1CCN(c2ccccc2O)CC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	35351242	XIIJYWGXIAYDDO-UHFFFAOYSA-N	485.544	2.041	0	40	JEAB	
COc1ccc(CN2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)c(OC)c1OC	36614698	HMKFVYDEACWOHW-UHFFFAOYSA-N	460.503	2.119	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)cc2)n1	44902074	VPXJZHWCZIBWBD-UHFFFAOYSA-N	489.579	2.299	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)CC1	67219183	LBGIAEPYEUOVHU-UHFFFAOYSA-N	476.493	2.015	0	40	JEAB	
COC(=O)[C@H](C[C@]1(O)c2ccccc2N2C(=O)[C@@H](CC(C)C)N[C@H]21)n1cnc2ccccc2c1=O	96295981	XSMFFOWECZCAFL-CZOQGKOKSA-N	476.533	2.079	0	40	JEAB	biogenic,in-vitro
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1	100775498	KHXQTAFQKZOZIF-MHORFTMASA-N	499.605	2.283	0	40	JEAB	
C1CCN([C@H]2OC[C@@H]3O[C@H](O[C@H]4CCO[C@H]4N4CCCCC4)[C@H](N4CCCCC4)O[C@H]32)CC1	104045715	GEIVMATTYGLBGB-ARVLLTLISA-N	465.635	2.368	0	40	JEAB	
COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)N2CCOCC2)cc1	105534416	CPOOMBYFLRSAFN-BXKMTCNYSA-N	473.595	2.345	0	40	JEAB	
CCOC(=O)[C@@H]1[C@@H](c2ccccc2I)NC(=O)N[C@@]1(O)C(F)(F)F	106213363	PREGPYDFWYVQHQ-CWSCBRNRSA-N	458.174	2.075	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O	217631840	ULMQOLXBKPUMKD-NXAUDOOGSA-N	462.574	2.444	0	40	JEAB	
CCNC(=O)c1ccc(OC)c(S(=O)(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)c1	223014882	MVJFBHUYTHGWBZ-UHFFFAOYSA-N	452.529	2.291	0	40	JEAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	223254791	MPDWIYRIWBGILH-QHCPKHFHSA-N	489.638	2.299	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223388772	JJADVRDAVFGATE-FQEVSTJZSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccccc1-n1ccnc1C	225259663	BSQPKODVCAJWQC-UHFFFAOYSA-N	498.605	2.459	0	40	JEAB	
O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1F	225390981	YLYZDMMLUVJSPG-QUCCMNQESA-N	477.458	2.403	0	40	JEAB	biogenic,in-vitro
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC(N)=O	409210755	KYVWJQJVDBGEOI-UWVJOHFNSA-N	499.501	2.353	0	40	JEAB	
O=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)NCCc4cccc5ccccc45)CC3)cc2N1	521326360	OOFGPNYUDDCLLM-UHFFFAOYSA-N	494.573	2.429	0	40	JEAB	
CNC(=O)C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Br)cc1	1078088	YAVJRIJMJYMBIE-OAHLLOKOSA-N	479.331	2.371	0	40	JEAB	
COc1ccccc1N(CCO)S(=O)(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1	1461780	BZVUFLVEGFOIIO-UHFFFAOYSA-N	487.559	2.444	0	40	JEAB	
CCSc1nnc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)s1	2657348	XACSIDSNTCRKEY-AWEZNQCLSA-N	458.587	2.363	0	40	JEAB	
CCCOc1ccc(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)cc1OCC	3280424	IWIPBTNVDZAICQ-UHFFFAOYSA-N	495.532	2.405	0	40	JEAB	
Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1	3378967	GQOQLEZOSRDUPJ-LFAOLKIESA-N	486.377	2.406	0	40	JEAB	
CCSC(SCC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	4204367	NFCGRENOZDIGBW-YRXWBPOGSA-N	496.600	2.109	0	40	JEAB	
Cc1sc2ncnc(N3CCC(C(=O)O[C@@H](C)C(=O)N(C)[C@H]4CCS(=O)(=O)C4)CC3)c2c1C	8772550	JNZZCNHSBPATDC-YOEHRIQHSA-N	494.639	2.102	0	40	JEAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1O[C@H](C)C(=O)O	8815821	SSSRUTUDYPZQEX-NGWPFTMJSA-N	453.451	2.387	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@H](CO)C(C)C	8876929	NJKWRELJUIOCCZ-KCXPTXFHSA-N	479.668	2.406	0	40	JEAB	biogenic
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl	9127684	ZJGVBYSUDOYTRA-VHSXEESVSA-N	471.322	2.386	0	40	JEAB	
O=C(CNc1ccccc1C(=O)NC[C@@H]1CCCO1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9207521	UYGGIZLJVSNOHO-IBGZPJMESA-N	486.594	2.431	0	40	JEAB	
NC(=O)Cn1c(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)nc2ccccc2c1=O	9477970	IYNSGKHDWMVRAN-UHFFFAOYSA-N	487.607	2.134	0	40	JEAB	
O=C(Cn1nnc(-c2ccc(Br)cc2)n1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9576831	DBYWMHLRZZZDSV-SFHVURJKSA-N	490.383	2.319	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C)Cc1cnn(Cc2ccccc2)c1	9586983	JZEJFJLDQAHZCN-FQEVSTJZSA-N	497.621	2.411	0	40	JEAB	
O=C(COC(=O)CCNC1=NS(=O)(=O)c2ccccc21)NCCc1ccc(Cl)cc1Cl	9633826	MUVKWPVSXWZMLJ-UHFFFAOYSA-N	484.361	2.324	0	40	JEAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC[C@H]1CCCO1	9662347	IHPKCDSHVRVOHN-QGZVFWFLSA-N	466.943	2.271	0	40	JEAB	
C[C@H](OC(=O)c1cc(O)nc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	11460475	HGRCAJKNXVIMMG-HNNXBMFYSA-N	485.518	2.145	0	40	JEAB	
O=C(C(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1)c1c[nH]c2ccccc12	12310186	JJULAHXADCMSNY-UHFFFAOYSA-N	452.478	2.223	0	40	JEAB	
Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O	13059508	BXUDKMBNFVBBIE-UHFFFAOYSA-N	491.907	2.112	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc([C@H]3COc4ccccc4O3)o1)C2=O	14117926	IPIDMUQFABWAQX-AQWKHSIFSA-N	473.511	2.206	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O	20757003	KAMZZEXAJMOTQQ-RRHHDSEZSA-N	472.545	2.394	0	40	JEAB	biogenic
CCn1c(=O)c(=O)n(CC(=O)C23CC4CC(CC(C4)C2)C3)c2cc(S(=O)(=O)N(C)C)ccc21	22340532	JLVWBKDAQOWALO-UHFFFAOYSA-N	473.595	2.219	0	40	JEAB	
COc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3cc(OC)c(OC)c(OC)c3)C1=O)CC2	22609170	ZWXBPUOMKREOHB-QGZVFWFLSA-N	456.495	2.420	0	40	JEAB	biogenic
COc1cc(N)c(Cl)cc1C(=O)O[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	23076478	HZACJHIPMPFMFS-CYBMUJFWSA-N	497.957	2.136	0	40	JEAB	
C[C@@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2	49605875	WACHGQWSVSBYKU-CQSZACIVSA-N	460.508	2.194	0	40	JEAB	
COc1ccc(OC)c(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)c1	57505791	GHGCQAHAXYCCLT-UHFFFAOYSA-N	474.521	2.418	0	40	JEAB	
CCN(CC)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1	67337878	TWQJLNHTFNCPSE-UHFFFAOYSA-N	453.996	2.375	0	40	JEAB	
COc1cc2c(cc1OC)CN(CC(=O)NCCN1C(=O)S/C(=C/c3cccnc3)C1=O)CC2	96786398	YVEYWWWFHFDSDN-UFFVCSGVSA-N	482.562	2.310	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]12	101175312	AMHLPLJMBFYLMX-HLIOEBHWSA-N	486.571	2.391	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222913653	WLMVLGKKGJGSAP-CQSZACIVSA-N	463.943	2.038	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222954870	MEILGNXOZLOCLZ-HNNXBMFYSA-N	453.511	2.284	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224080151	CYKGJBUBOQTKPZ-GOSISDBHSA-N	478.590	2.034	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225027548	LLYKOCBQHYMLQF-IBGZPJMESA-N	490.626	2.252	0	40	JEAB	
COc1cc2c(cc1S(=O)(=O)N1CCN(S(=O)(=O)c3ccccc3)CC1)CCCC2	225819251	BUYLXWBMRSIJTN-UHFFFAOYSA-N	450.582	2.269	0	40	JEAB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@H](C)C(=O)O	251542006	JPPMVSNCFXDOJX-FNEJDESOSA-N	471.506	2.405	0	40	JEAB	
CC1CCN(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1	257256201	KKLPWXADYTVKAW-URXFXBBRSA-N	474.621	2.318	0	40	JEAB	
COCCn1nc([C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)n(C2CC2)c1=O	585233907	STBWNPCMTXGYIQ-CQSZACIVSA-N	485.404	2.357	0	40	JEAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	618255972	CVHRQUHMQLXGQT-UHFFFAOYSA-N	486.564	2.426	0	40	JEAB	
CCc1noc(CCC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)n1	643559213	QTJJIUKYOVSQAR-HNNXBMFYSA-N	491.976	2.154	0	40	JEAB	
CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)Cn3cncn3)Cc3ccccc31)N2Cc1ccccn1	643567825	YORKKKLAWJIKHN-BJKOFHAPSA-N	473.581	2.492	0	40	JEAB	
O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NC[C@@H]1CCCO1	887628	ZYBOLSPZLDPRHL-INIZCTEOSA-N	474.974	2.379	0	40	JEAB	
CC(C)c1ccccc1OCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O	3280107	GXMGHIKYKGAZRU-UHFFFAOYSA-N	465.506	2.106	0	40	JEAB	
C[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1	5542152	VWMHVZQASBYBBB-WIYYLYMNSA-N	483.565	2.487	0	40	JEAB	
COC(=O)[C@@H](C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1CC(C)C	8893306	DBFZXPUXVSXDJL-OAHLLOKOSA-N	468.601	2.276	0	40	JEAB	
COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCCO3)cc1	9015325	OPXUCXKEZUUBBA-UHFFFAOYSA-N	459.462	2.122	0	40	JEAB	
C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9550154	UKWYDZWSFQQZKO-KOSHJBKYSA-N	481.530	2.420	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)c1	9577806	AXNIFHVSDSVVTE-FQEVSTJZSA-N	479.986	2.127	0	40	JEAB	
CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9578538	LIKIRNKYNOWPIC-BWKNWUBXSA-N	483.590	2.368	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9867553	AADKPBYPWRGTNY-UHFFFAOYSA-N	459.524	2.289	0	40	JEAB	
COc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)c1	11964144	SEZLKCWSDJRWNT-UHFFFAOYSA-N	483.550	2.014	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCN(c2ncccn2)CC1	12809413	ZHWGGDGMSDZJQB-UHFFFAOYSA-N	483.516	2.245	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc1OC	12891525	YUVYIOPAEJPJSZ-WJKQRCEYSA-N	492.528	2.073	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c(C)c1	13070682	QZWWYEXQBOBUMH-UHFFFAOYSA-N	453.586	2.297	0	40	JEAB	
Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	13120632	FJBGVILKPCPZRE-UHFFFAOYSA-N	467.551	2.157	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1	14462668	JNUNPMCYLJDBIL-UHFFFAOYSA-N	495.604	2.281	0	40	JEAB	
COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)n1c(=O)n(Cc3ccccc3)c(=O)n12	18279023	HDNFNGWXOSZHOP-GASCZTMLSA-N	453.109	2.349	0	40	JEAB	
COc1ccccc1CNC(=O)c1cnccc1C(=O)N[C@@H](C)C(=O)NCc1ccccc1OC	20736286	PVZWRRMELYZLLS-KRWDZBQOSA-N	476.533	2.464	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	22202900	MBPTWKUMNWYWLF-OAQYLSRUSA-N	475.586	2.375	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C[C@@H]3CCCO3)CC2)Cc2ccco2)cc1	23846442	HUSGHDZOTCJQLY-FQEVSTJZSA-N	461.584	2.102	0	40	JEAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1	32821594	ZEWRQNDNFJANPX-AEFFLSMTSA-N	450.582	2.368	0	40	JEAB	
Cc1nn(C)c2ncc(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)cc12	32899677	FJVIGHILHGNPCY-UHFFFAOYSA-N	484.401	2.247	0	40	JEAB	
C[C@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(N2CCOCC2)cc1	32910210	AXCHICRAFNWLEL-CVEARBPZSA-N	451.479	2.078	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C	32987888	OTQYAPKQFHZNCE-AZUAARDMSA-N	465.616	2.195	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	33821788	JSTPPTPAHRUDNT-VUYBDXIFSA-N	451.454	2.274	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)c2)CC1	35269313	URGGXZDQKVLSBT-UHFFFAOYSA-N	484.622	2.179	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)CC1	35414357	KSHAALWOHZRCPA-UHFFFAOYSA-N	456.616	2.296	0	40	JEAB	
C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(OCCC(N)=O)c1	40158077	VCNNRJNOXLBZQY-XMMPIXPASA-N	450.495	2.268	0	40	JEAB	
COc1ccc(-n2nnc3c(=O)n(Cc4nc(-c5cc(OC)c(OC)c(OC)c5)no4)cnc32)cc1	44166590	TZPKXCJNOFMTAL-UHFFFAOYSA-N	491.464	2.110	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1	67204869	SYPWSFBQIDGAKB-JOCHJYFZSA-N	454.502	2.438	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)Nc1ccc2c(c1)OCO2	67207221	JUZDYDSANDNPIY-UHFFFAOYSA-N	479.470	2.369	0	40	JEAB	
COc1ccc(N2C(=O)C[C@H](NC3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1	100199519	XWSBPBHVDIWQEH-FQEVSTJZSA-N	477.970	2.423	0	40	JEAB	
CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccccc1F)S(C)(=O)=O	225473830	MNWITQZMISBDNF-NSHDSACASA-N	462.550	2.126	0	40	JEAB	
COc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225655783	QDCFWUGVEZXJPB-SFHVURJKSA-N	491.610	2.412	0	40	JEAB	
CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccccc2NC(=O)c2ccn(C)n2)C1	257269856	MRRMIQGPSOWLNA-RUZDIDTESA-N	460.538	2.330	0	40	JEAB	
O=C1O[C@]2(COCCN(Cc3ccnc(N4CCOCC4)n3)C2)CN1c1ccc(Cl)cc1	257291270	QGICEHMHJKFXGP-QFIPXVFZSA-N	459.934	2.194	0	40	JEAB	
CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3cccc(OCCN4CCCC4)c3)C2)ncn1	257317808	VLGFZHHGJXTHPC-VWLOTQADSA-N	468.602	2.096	0	40	JEAB	
CSc1cccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	260945338	UJQDEUDWGLIMGE-CQSZACIVSA-N	456.611	2.455	0	40	JEAB	
CN1CCN(CCCNC(=O)c2nc([C@H]3CCCN3Cc3ccccn3)n3ccccc23)CC1	306133633	MRVSKPYFPDIABL-HSZRJFAPSA-N	461.614	2.434	0	40	JEAB	
CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H](C)O)CC2=O)cc1	408616345	XUWURUCRJZFRCX-PKOBYXMFSA-N	453.539	2.425	0	40	JEAB	
COc1ccc(-c2nnc(CN(C)C(=O)CCN3C(=O)c4ccccc4C3=O)o2)cc1OC	408714459	REACKUGEQOUPMM-UHFFFAOYSA-N	450.451	2.399	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC(C)(C)C)C2)cc1	1329940	ACXOYYPAUCNZKL-MRXNPFEDSA-N	459.634	2.033	0	40	JEAB	
O=S(=O)(c1ccc(-n2cnnn2)cc1)N(Cc1ccc2c(c1)OCO2)Cc1ccccn1	1357109	IMULOWNBYPAYKL-UHFFFAOYSA-N	450.480	2.177	0	40	JEAB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1	8868234	SVBMSBVHTINLAL-OAHLLOKOSA-N	471.988	2.143	0	40	JEAB	
Cc1cc(NC(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)n(-c2ccccc2)n1	9208011	WHUICIJSBNGNLG-UHFFFAOYSA-N	473.580	2.327	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1	9223213	DFRSYLHMLYLXIY-IBGZPJMESA-N	497.664	2.133	0	40	JEAB	
COc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1	9340759	UQBFFZYYIWNJLB-JKSUJKDBSA-N	463.531	2.378	0	40	JEAB	
CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(OC)c(OC)c2)C(=O)C1=O	9599702	CBGKYLNPULIKJI-OAQYLSRUSA-N	494.548	2.081	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCNS(=O)(=O)c1cccs1	9671826	ZLEZMRAHRILGED-UHFFFAOYSA-N	462.553	2.401	0	40	JEAB	
COc1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1	9982110	OEDMTHJIHJLGGN-UHFFFAOYSA-N	490.563	2.497	0	40	JEAB	
O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12939855	MNRACZKDWKNSBX-LJQANCHMSA-N	469.567	2.093	0	40	JEAB	
Cc1cc(=O)n2nc(CN3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)sc2n1	13028863	IVJCIVKWOIICIR-UHFFFAOYSA-N	461.613	2.200	0	40	JEAB	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CCN(S(=O)(=O)c2cccs2)CC1	13119881	CVZUGAAWZFHCQA-SFHVURJKSA-N	461.565	2.442	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc(C)cc1	14249451	SOPMIXFKTIBACR-GOSISDBHSA-N	450.582	2.483	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c1	20244865	NWTQEOOFUGWWQY-UHFFFAOYSA-N	477.539	2.128	0	40	JEAB	
O=C(CN1CCN(CN2C(=O)NC3(CCCCC3)C2=O)CC1)Nc1ccc(OC(F)(F)F)cc1	22781833	CCPLCYZYUXNKMV-UHFFFAOYSA-N	483.491	2.354	0	40	JEAB	
O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)N1CCc2ccccc21	22908990	QTTQIEVMSIUKOU-UHFFFAOYSA-N	454.596	2.136	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(CN4C(=O)C(=O)c5cc(F)ccc54)CC3)n2)cc1	22934634	FEWXJAGQZNICIB-UHFFFAOYSA-N	451.458	2.189	0	40	JEAB	
CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)Nc1cc(C(N)=O)ccc1N1CCCCC1	23182151	UJFTZYGTWZLLNR-UHFFFAOYSA-N	469.567	2.309	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2cccs2)CC1	23845845	AXRWCKJOWJNKML-VMPITWQZSA-N	461.609	2.127	0	40	JEAB	
NC(=O)c1ncn2c(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)cc(-c3ccccc3)nc12	25248411	RTTZSLCLDZCKNK-JOCHJYFZSA-N	488.523	2.438	0	40	JEAB	
O=C(c1nn(-c2ccccc2)c2c1CCC2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	32869158	TZOJQKIJLSREAI-HSZRJFAPSA-N	458.518	2.485	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	33932270	BWBQYSVGPIZPPU-UBXANZILSA-N	480.542	2.434	0	40	JEAB	
CN(CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1)Cc1cnn(-c2ccccc2)c1	35278821	MWSURSNSJQUPES-UHFFFAOYSA-N	464.545	2.226	0	40	JEAB	
O=c1n(Cc2cccc(Br)c2)nc2c(S(=O)(=O)N3CCCCC3)cccn12	49006290	XNMOQJAGUACYFL-UHFFFAOYSA-N	451.346	2.481	0	40	JEAB	
COc1ccc(COC[C@@H](O)CNC(=O)c2sccc2S(=O)(=O)N2CCCCC2)cc1	58157204	FZNOETHGSVSEGR-KRWDZBQOSA-N	468.597	2.239	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(C(=O)c3sccc3NC(=O)c3cnccn3)CC2)cc1	67335869	JJAWTIQBJLMBJK-UHFFFAOYSA-N	464.551	2.495	0	40	JEAB	
COc1ccc(CCC(=O)N2CCCN(C(=O)CCS(=O)(=O)C3CCCC3)CC2)cc1	70007126	DMYNDCLMUNSVJO-UHFFFAOYSA-N	450.601	2.436	0	40	JEAB	
Cc1nccn1Cc1cccc(CNC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)c1	78336367	FDPPXZDWCGOGHI-UHFFFAOYSA-N	484.578	2.386	0	40	JEAB	
COc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)CC1	223599253	WGKCSNSOPSVPOX-UHFFFAOYSA-N	459.553	2.310	0	40	JEAB	
Cc1cc(F)cc(CN2[C@@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)C[C@@H]3OCCS2(=O)=O)c1	1534645920	UHVYODGPFOEKCA-UXHICEINSA-N	488.990	2.391	0	40	JEAB	
CC(=O)N1CCN([C@H]2CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC[C@@H]2O)CC1	2037883880	AHWCYZJIGAMMIK-SFTDATJTSA-N	495.546	2.351	0	40	JEAB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1	2653557	CJWOKJNIYATRED-AWEZNQCLSA-N	472.523	2.098	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1	3342179	BHVNUZJZWOSFIZ-QGZVFWFLSA-N	457.577	2.432	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	6552103	ORWYOZASCLGCCB-AIFLQVKLSA-N	468.506	2.484	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1	9254039	NYBBPWHSNCOIAF-UHFFFAOYSA-N	462.919	2.138	0	40	JEAB	
CCOC(=O)C1CCN(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)CC1	9443317	DOVAYDZFLTWRJZ-UHFFFAOYSA-N	467.588	2.083	0	40	JEAB	
CCCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1nnc(-c2ccco2)o1	9666178	OJOOWGPAJYSANA-UHFFFAOYSA-N	489.554	2.201	0	40	JEAB	
Cc1cc(C)c(CNC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)c(=O)[nH]1	10459774	YTGVGFHEQHWTAD-UHFFFAOYSA-N	469.519	2.129	0	40	JEAB	
CCCCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3cc(Br)ccc3OC)nnc12	10969965	XEYTUHYXWNMGKL-UHFFFAOYSA-N	461.320	2.320	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1	11442627	CXDNFKASPNNIFK-KRWDZBQOSA-N	480.583	2.208	0	40	JEAB	
COc1ccc(CCNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	12618934	WBTZOGYXNLZKJA-UHFFFAOYSA-N	460.552	2.386	0	40	JEAB	
C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	12743099	AZVLFDVYBHPFHI-NSHDSACASA-N	491.422	2.487	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccc(F)cc3)CC2)cc1OC	13008318	DPTPZNORFGIPNV-UHFFFAOYSA-N	498.540	2.483	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2	14242589	AQXJWPJUFJKWLS-GOSISDBHSA-N	461.515	2.411	0	40	JEAB	
Cc1ccccc1OCC(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	18225523	MGBBMVMOIXLTGI-UHFFFAOYSA-N	494.548	2.087	0	40	JEAB	
COc1ccc(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1	20455065	YRERASOVIKRSGW-UHFFFAOYSA-N	452.554	2.456	0	40	JEAB	
CCN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC1	22246804	YWFJTICKKTXHPX-HXUWFJFHSA-N	466.003	2.402	0	40	JEAB	
CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)CN3CSCC3=O)cc2Cl)c1	22974859	QQKDJWWJFXWKKK-UHFFFAOYSA-N	467.956	2.467	0	40	JEAB	
Cc1c(NC(=O)[C@H]2CS[C@@H](Cc3ccc(F)cc3)C(=O)N2)c(=O)n(-c2ccccc2)n1C	25462320	ASRISOHBKNGFGC-MOPGFXCFSA-N	454.527	2.405	0	40	JEAB	
O=C(CN1CCN(Cc2nc(-c3ccccc3)no2)CC1)Nc1ccccc1S(=O)(=O)C(F)F	26186127	AGPGPBYPEZOMIX-UHFFFAOYSA-N	491.520	2.489	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)N(CC)CC)CC2)c(Br)c1	30360482	KJHXLRAMFOLCMM-UHFFFAOYSA-N	476.393	2.394	0	40	JEAB	
O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	32983243	MXXQXHXAMMVLFQ-NFBKMPQASA-N	452.507	2.369	0	40	JEAB	
COc1cccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(Br)cc4)cnc32)c1	40478141	QIVRHZWSOMBXDD-UHFFFAOYSA-N	469.299	2.446	0	40	JEAB	
CCOc1ccc(N[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1	62385087	VIFIOTXRXBHIMA-QHCPKHFHSA-N	489.594	2.118	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	67689584	CSFVCFOKZPKCLQ-HSZRJFAPSA-N	481.553	2.092	0	40	JEAB	
CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	223254663	VHAPWBIQWPHATO-HSZRJFAPSA-N	489.638	2.443	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223801150	VQJDDMPAPQQOCB-MRXNPFEDSA-N	493.557	2.264	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCC(C)C)cc1OC	224987456	DTJPEACPPUIVDL-UHFFFAOYSA-N	463.556	2.349	0	40	JEAB	
COc1cccc(O[C@H]2CCN(C(=O)c3ccc(=O)n(-c4ccc(F)cc4)n3)CC[C@@H]2O)c1	257233534	GPQFOMVRKWPKSY-VXKWHMMOSA-N	453.470	2.425	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1OC	408662730	XOLXRQDVNIVWTH-CQSZACIVSA-N	475.885	2.032	0	40	JEAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCC(=O)O	409141339	VBDGLCCTQMDLAR-UUILKARUSA-N	460.258	2.432	0	40	JEAB	
CNC(=O)CN1CC2(CCN(C(=O)CC3=CCCCC3)CC2)COc2ccccc2S1(=O)=O	2055793569	XMAXKFGBVUFVMK-UHFFFAOYSA-N	475.611	2.315	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc(C)n1	3459907	IPRSFUZPLVUUPC-UHFFFAOYSA-N	476.536	2.466	0	40	JEAB	
CCSC(SCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	4204366	NFCGRENOZDIGBW-YDZRNGNQSA-N	496.600	2.109	0	40	JEAB	
COc1ccc(N2C[C@H](NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1OC	8601698	QVYWACRTUPRVBG-GOSISDBHSA-N	487.578	2.414	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CSc2nc(C)cc(C)n2)sc(C(=O)NC)c1C	8658897	DLJLVQREPPTZHU-UHFFFAOYSA-N	480.568	2.274	0	40	JEAB	
COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1	9009748	IBWPATRJADTOKS-KRWDZBQOSA-N	489.532	2.437	0	40	JEAB	
CCOc1cc(/C=C/C(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)cc(Cl)c1OC	9284060	KTLMAWPWZVBMKL-LFAOLKIESA-N	459.948	2.339	0	40	JEAB	
COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	9410453	OIBSOJFVUVLOIL-INIZCTEOSA-N	475.567	2.248	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1N1CCCC1=O	9515136	CRUVOZSADCCVMQ-UHFFFAOYSA-N	484.578	2.065	0	40	JEAB	
COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc1	9518686	MKTIEVVVEAYOPP-UHFFFAOYSA-N	490.563	2.234	0	40	JEAB	
COc1ccccc1OCC(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1	9851772	OANSRCJPRRLEOG-UHFFFAOYSA-N	459.510	2.006	0	40	JEAB	
COc1ccc(CNS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)cc1OC	12004732	UGKKQZDWOYKBQK-UHFFFAOYSA-N	470.569	2.121	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(CCCO)[C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	12702508	LSIZCLILKYSMLK-JOCHJYFZSA-N	484.532	2.392	0	40	JEAB	
COc1ccc(NC(=O)[C@@H](Cc2ccccc2)n2cnnn2)cc1S(=O)(=O)N1CCCCC1	12793580	NDDWINTUMVKLME-LJQANCHMSA-N	470.555	2.279	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12988189	ICUHBFQXELDQJC-UHFFFAOYSA-N	491.541	2.095	0	40	JEAB	
CC(C)CN1C(=O)C(=O)N(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)C1=O	13119990	URWVRZUEBMMXNO-UHFFFAOYSA-N	457.508	2.499	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1cccnc1	13630068	UVRXULHYAYDLQV-JLMWRMLUSA-N	490.601	2.469	0	40	JEAB	
CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N1CCCC1	13691261	PYQMMCMTEDMTPU-IBGZPJMESA-N	471.620	2.087	0	40	JEAB	
COc1cc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc(OC)c1	15431022	GHEMRNUDAGAZBO-UHFFFAOYSA-N	464.540	2.305	0	40	JEAB	
Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(S(C)(=O)=O)cc3)n2)cc1	15674597	KYFTVVVNYOEEKB-XLIONFOSSA-N	491.591	2.063	0	40	JEAB	biogenic,in-vitro
COc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCc3ccc(OC(F)F)cc3)C2=O)cc1OC	18493080	ONJRHUIVDIFSPG-QHCPKHFHSA-N	477.464	2.431	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(-n2cccc2)cc1	19354096	OMJVRHGSTMKSFR-UHFFFAOYSA-N	467.547	2.308	0	40	JEAB	
O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	19355553	RXFRXWPSDQOROH-KRWDZBQOSA-N	483.637	2.297	0	40	JEAB	
COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCOCC3)c(=O)[nH]c2cc1OC	19550924	FTQXARSQAOANJE-OAQYLSRUSA-N	454.531	2.459	0	40	JEAB	
Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2(F)F)c(=O)n1	22055642	ZPUUYUUQQGBHBU-PLMTUMEDSA-N	471.416	2.441	0	40	JEAB	in-vitro
COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	22914574	LGTBGMBBULREBL-NFBKMPQASA-N	457.596	2.488	0	40	JEAB	
CCc1ccc2c(COC(=O)[C@H](C)NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc(=O)oc2c1	32866052	VKVZRQIEGJKGLL-HNNXBMFYSA-N	486.546	2.467	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21	32882547	KJIDJXDPVOVYHV-LRDDRELGSA-N	487.397	2.151	0	40	JEAB	
Cc1ccc(NC(=O)NC[C@H](O)COCC(C)C)cc1NC(=O)NC[C@@H](O)COCC(C)C	32927867	UTTWLJBPSQMVTR-VQTJNVASSA-N	468.595	2.305	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)cc2)CC(=O)N3)C1	35107772	LVFMVCMVQBQVOF-WFASDCNBSA-N	473.917	2.267	0	40	JEAB	
Cc1cccc(C)c1-n1nnnc1[C@H](c1ccccc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	35808700	GDNWOYJJJWTRJJ-PYZLORERSA-N	457.490	2.235	0	40	JEAB	
COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)c1	40059666	ZBIMHEGGVYBZBC-KRWDZBQOSA-N	453.495	2.067	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)O	100777322	AIMBHNMXJDCTBF-WCVJEAGWSA-N	459.609	2.145	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223665219	QGRJEGMFEMFKDT-IBGZPJMESA-N	460.600	2.161	0	40	JEAB	
CN(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(=O)(=O)c1ccc(Cl)cc1	224742730	NSAMAKMIHBLSDI-UHFFFAOYSA-N	451.976	2.109	0	40	JEAB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)O	251542041	JPPMVSNCFXDOJX-HDBXSFFISA-N	471.506	2.405	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1	408557256	GAPFFVRHHJDMNE-SFHVURJKSA-N	462.568	2.472	0	40	JEAB	
Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2)CC1=O	408668573	MCOKULRPUXFEHV-CQSZACIVSA-N	474.311	2.433	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC	408701085	RBHDGXTYDMCQSJ-UHFFFAOYSA-N	475.567	2.498	0	40	JEAB	
COC(=O)[C@@](Nc1ccc(S(N)(=O)=O)cc1)(c1cc(OC)c(O)c(OC)c1)C(F)(F)F	3626487	WSKLIWPRUPEJKA-KRWDZBQOSA-N	464.418	2.100	0	40	JEAB	
Cc1cc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)no1	4354615	DROFHZDVVSRNQL-UHFFFAOYSA-N	462.557	2.294	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1	8298824	LTUIROGTNULLFC-ZCNNSNEGSA-N	467.570	2.185	0	40	JEAB	biogenic,in-vitro
COC(=O)CNC(=O)CN1C(=O)N(c2ccccc2)[C@H](N(O)C(=O)Nc2ccccc2)C1(C)C	8666121	ZTJYVXFXSNSMOZ-HXUWFJFHSA-N	469.498	2.246	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC(=O)N(C)C3CCCCC3)C2)cc1	9054025	WVEVERZJVLZFQT-QGZVFWFLSA-N	451.589	2.003	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N	9127474	ZMWXKQHRSACJGD-UHFFFAOYSA-N	497.002	2.302	0	40	JEAB	
C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC1CCCCC1	9128981	ATKSANWGEBFAEX-HNNXBMFYSA-N	456.536	2.088	0	40	JEAB	
CCOC(=O)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O	9308686	GSPNWNICPCGGQE-GFCCVEGCSA-N	476.331	2.010	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)CC1	9526184	LFKNLINZUYXSRH-UHFFFAOYSA-N	498.584	2.334	0	40	JEAB	
CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	9540352	UKFVKNZXCRNJTD-UHFFFAOYSA-N	474.579	2.497	0	40	JEAB	
CCc1cc(=O)oc2cc(OCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc12	10198987	YUARECFCWCCVEB-UHFFFAOYSA-N	470.547	2.408	0	40	JEAB	
CCCN(C(=O)COC(=O)/C=C/c1ccc(OC(C)C)c(OC)c1)[C@@H]1CCS(=O)(=O)C1	11875135	TVSSSIOFVDJQBH-PDFOZTTASA-N	453.557	2.465	0	40	JEAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2	12745641	SINRMNOTEWZHRQ-UHFFFAOYSA-N	450.538	2.297	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3cc(S(=O)(=O)N(C)C)ccc3=S)CC2)c(C)c1	12882114	MIYSESXBWOMDGK-UHFFFAOYSA-N	498.696	2.357	0	40	JEAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1O[C@H](C)C(=O)O	15013223	VRHDZGDUAKOJQD-GFQQVXNGSA-N	457.414	2.218	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5cc(F)ccc5F)CC4)ncnc32)cc1	15884182	GYIVBGWMIWRTOA-UHFFFAOYSA-N	487.492	2.008	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(F)c(Cl)c2)CC(=O)N3)C1	19821480	NBIVQWCETDHHSL-WCQYABFASA-N	491.907	2.406	0	40	JEAB	
CCc1nnc(NC(=O)CSc2nnc(Cc3c(C)nc4cc(C)ccn4c3=O)n2C)s1	21805217	FYQIRUADAKPJGB-UHFFFAOYSA-N	470.584	2.175	0	40	JEAB	
CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1	22789889	HPWYJULRBXPFOR-UHFFFAOYSA-N	453.539	2.353	0	40	JEAB	
CCN(CC)C(=O)N1CCC[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)C1	32913021	JYPPIZITZZIKNK-SFHVURJKSA-N	466.604	2.128	0	40	JEAB	
COC(=O)c1ccc(NC(=O)C(=O)NCC2CCN(C(=O)c3cccnc3SC)CC2)cc1	43942768	SORGOQULSIWMAQ-UHFFFAOYSA-N	470.551	2.197	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(Cl)cc3)CC1)n2Cc1ccccc1	56952599	QQDMJRGUYMGZHK-UHFFFAOYSA-N	464.957	2.447	0	40	JEAB	
O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N[C@H](Cc1ccccc1)C(=O)O	71328837	UAYDOLPZJUNNAO-GOSISDBHSA-N	456.296	2.485	0	40	JEAB	
COC(=O)C[C@@]1(C(=O)OC)Nc2cc(F)c(F)cc2-c2nc(=O)c(-c3ccc(F)cc3)nn21	102347359	DNTQMTAGIFAZRG-OAQYLSRUSA-N	460.368	2.204	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4C[C@@H](C)C[C@H](C)C4)nc(=O)c32)c1	139073738	IQCREORWFRODAQ-KCQAQPDRSA-N	455.515	2.334	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222626832	QEQGTGSQJDNGQS-AWEZNQCLSA-N	455.939	2.263	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223231832	UVQZGUPMDPPJGK-LJQANCHMSA-N	475.542	2.304	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223430144	WSPAFYHZEGYYEX-NRFANRHFSA-N	461.584	2.323	0	40	JEAB	
COc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1cccc(Br)c1	256055619	NLZIRINAKDHPBL-IUXPMGMMSA-N	487.335	2.487	0	40	JEAB	
CCN(C[C@]1(C)Cc2c(N)nc(N)nc2O1)C(=O)CCNc1ncnc2sc(C)c(C)c12	257317292	VJDZMMZJHDLMOW-NRFANRHFSA-N	456.576	2.307	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@]1(O)COc1cc(F)c(F)c(F)c1	585282335	HVXBCLUCTGHHOU-URXFXBBRSA-N	484.490	2.451	0	40	JEAB	
O=C(CCN1CCCCC1)Nc1ccc(NC(=O)[C@@H](O)[C@H](O)c2nc3ccccc3[nH]2)cc1	1545044058	GBYSFJVXTQLCCL-VXKWHMMOSA-N	451.527	2.410	0	40	JEAB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc4nncn4n3)C(=O)[C@@]12C	1547139144	IGAVFNVNPHUKHD-QHCPKHFHSA-N	458.434	2.428	0	40	JEAB	biogenic
COc1cccc(NC(=O)N[C@@H]2C[C@H](C(=O)N3CCOCC3)[C@@H](O)[C@H]2c2cnc(C(C)C)[nH]2)c1	2332241854	URUWGMZULXXKED-UYWIDEMCSA-N	471.558	2.055	0	40	JEAB	
COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)cc1	4793140	WNPJNKONCLFPDI-UHFFFAOYSA-N	496.549	2.322	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC1CCCCC1	9128982	ATKSANWGEBFAEX-OAHLLOKOSA-N	456.536	2.088	0	40	JEAB	
O=C(CSc1nnnn1-c1cccc(F)c1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9170825	UUBAIOMSIPDYGT-SFHVURJKSA-N	461.544	2.109	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)N[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1	9568816	DWXHUOOFFAEVBT-IBGZPJMESA-N	464.522	2.298	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)NCc1ccccc1OC	9761915	VSRSUAFNRCGEJC-UHFFFAOYSA-N	451.479	2.421	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)CC1	9764126	KSEPFOAUAFGZFP-HXUWFJFHSA-N	498.026	2.402	0	40	JEAB	
O=C(CCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccc2c(c1)OCCCO2	9764392	DOIBZVBMSABJLK-DEOSSOPVSA-N	480.517	2.322	0	40	JEAB	
C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	9847470	FXXFZSWLBICXNU-GOEBONIOSA-N	486.575	2.447	0	40	JEAB	
COc1cccc(OCC(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)c1	9851774	WCJSFEVRYXGTLQ-UHFFFAOYSA-N	459.510	2.006	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnc(Cc3cccs3)n2C)c(N)n(Cc2ccccc2)c1=O	9875724	IMRWSTTXTHMNFH-UHFFFAOYSA-N	496.618	2.416	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O	9909837	PGUACQRNPTXDPZ-DEOSSOPVSA-N	484.940	2.227	0	40	JEAB	
COC(=O)C1=C(C(=O)c2cccc(OC)c2)[C@H](c2cc(OC)ccc2OC)n2nnnc2N1	10232310	NLHRBCRZIUZOOY-IBGZPJMESA-N	451.439	2.024	0	40	JEAB	
O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	12390831	NMRPIAIFYCIPDX-UHFFFAOYSA-N	458.974	2.040	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](c3cccs3)N3CCOCC3)CC2)cc1C	12939368	VMRJHYAEHUZDOF-OAQYLSRUSA-N	492.667	2.454	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)CC1	13734992	NFZRZALQFROPHT-UHFFFAOYSA-N	487.553	2.149	0	40	JEAB	
O=C(OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(N2CCOCC2)nc1	14803486	GQRGISJGGVVQRS-UHFFFAOYSA-N	478.471	2.443	0	40	JEAB	
COc1ccc(OC)c(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1	19944548	JMTNQBKWNPIGLE-UHFFFAOYSA-N	479.541	2.261	0	40	JEAB	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)C1	20038632	XGWAQWNHUXTADJ-HNNXBMFYSA-N	484.575	2.083	0	40	JEAB	
CCCCc1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	20611642	NLCRWQGQENCJHE-MASGSYHESA-N	480.952	2.483	0	40	JEAB	biogenic
O=C(CNC(=O)c1sc2ccccc2c1Cl)OCC(=O)N1CCN(C(=O)c2ccco2)CC1	20794750	JYCGBNYYXBACJE-UHFFFAOYSA-N	489.937	2.405	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)c(C)c1	21817674	XLWDRIFYKBLDFO-HXUWFJFHSA-N	459.543	2.389	0	40	JEAB	
CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1	24094569	XFECXEHUCNQOEJ-UHFFFAOYSA-N	485.484	2.368	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl	57478383	FBTNADHATISIJO-LJQANCHMSA-N	456.934	2.123	0	40	JEAB	
COC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccccc1)C(C)C	57599300	DXQAJVWELUIFSB-AKIFATBCSA-N	464.566	2.079	0	40	JEAB	
COc1ccc(-c2cc3ncnc(N4CCN(CC(=O)N5CCOCC5)CC4)c3s2)cc1	58160667	PAOSIQMKZAEOHS-UHFFFAOYSA-N	453.568	2.348	0	40	JEAB	
CCOC(=O)/C=C1/SCC(=O)N1CCOC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3	97998915	GWMAFZWKMKIDNT-GZTJUZNOSA-N	491.591	2.319	0	40	JEAB	
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	100561608	LVLGVQQQVNFGMK-JZSKPWMVSA-N	461.562	2.466	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc(C(=O)OC)c1	223555944	YOPBJIYCRRUUOG-UHFFFAOYSA-N	466.537	2.241	0	40	JEAB	
CCC(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1	225336073	ZRAYMOQTEHFPHZ-UHFFFAOYSA-N	473.602	2.252	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	225394834	AGYQQRWWBMRTGZ-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
O=C(C1CCOCC1)N1CCC(O)(c2csc(CN3CCN(c4ccccn4)CC3)n2)CC1	225428246	WSQYWODGRKRTBF-UHFFFAOYSA-N	471.627	2.097	0	40	JEAB	biogenic,in-vitro
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	245230286	ORWYOZASCLGCCB-UPUUWEMXSA-N	468.506	2.484	0	40	JEAB	
O=C1CCCN1CCC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1	257324521	WPBLGNXFQKBFBZ-RXVVDRJESA-N	477.989	2.197	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	518284022	ULCYKIAFJFOTPY-UHFFFAOYSA-N	485.953	2.371	0	40	JEAB	
COCC(=O)N[C@H]1CCC[C@H]1C(=O)N1CCO[C@@H](c2cccc(Nc3ncc(C)s3)n2)C1	2037836201	RUCRJUPZABKKAV-SOLBZPMBSA-N	459.572	2.421	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1ccc(Cl)cc1	1765567	WMAPZSYZQDBAPH-LJQANCHMSA-N	464.787	2.319	0	40	JEAB	
Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@@H](C)C(=O)NCC(=O)NCC(=O)O)ccc12	2102727	QYJWXTPXHVPSMR-INIZCTEOSA-N	466.490	2.085	0	40	JEAB	biogenic
Cc1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C	3235270	CMFYMXRPWMSRFQ-UHFFFAOYSA-N	484.578	2.077	0	40	JEAB	
CCCC(=O)N[C@](Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(=O)OCC)C(F)(F)F	3991789	RKNSIVLGOUJKML-GOSISDBHSA-N	489.476	2.427	0	40	JEAB	
O=C(NCc1cccs1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@H]12	8636452	NICZNHOZZKORAS-HHARLNAUSA-N	487.525	2.137	0	40	JEAB	biogenic,in-vitro
COCCNC(=O)NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1	8708087	AMHZQTQFRLQNQJ-UHFFFAOYSA-N	466.995	2.471	0	40	JEAB	
Cc1sc2ncnc(N3CCC(C(=O)O[C@@H](C)C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)CC3)c2c1C	8772548	JNZZCNHSBPATDC-WMLDXEAASA-N	494.639	2.102	0	40	JEAB	
O=C(Cn1nnn(-c2ccccc2)c1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	9253757	KWIRNZSZXXYTOI-UHFFFAOYSA-N	490.973	2.286	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(NC(C)=O)c2)sc(C(=O)NC)c1C	10585397	SORPQAOPZSKQPY-UHFFFAOYSA-N	461.496	2.347	0	40	JEAB	
O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1ccc2c(c1)OCO2	12071405	SZBXGLSDXCOWGL-UHFFFAOYSA-N	451.870	2.453	0	40	JEAB	
COc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)cc(Br)c1O	12080828	RZYQHBZXHWNUEY-UHFFFAOYSA-N	474.246	2.491	0	40	JEAB	
NC(=O)c1cc(NC(=O)COC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc(C(N)=O)c1	13135112	SMVXBVMGADOKPL-UHFFFAOYSA-N	474.684	2.405	0	40	JEAB	
COc1cc2c(cc1OC)CN([C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1)CC2	13371384	DMUXMZUBQUUTRB-UGKGYDQZSA-N	465.593	2.010	0	40	JEAB	
CCn1c(COC(=O)c2ccc(S(C)(=O)=O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21	22080962	SLJBRWKLVUNJQE-UHFFFAOYSA-N	465.553	2.067	0	40	JEAB	
CCCn1c(CCC(=O)NC[C@@H](c2ccccc2)N2CCOCC2)nc2cc(S(N)(=O)=O)ccc21	23099860	DLFIYKXRXPWNGE-QHCPKHFHSA-N	499.637	2.216	0	40	JEAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3nc4n(c3=O)CCCCC4)cc2)C1	23112659	XJJHAUXFTHLJGZ-IRXDYDNUSA-N	461.588	2.077	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N(C)C)CCCCC3)CC2)cc1OC	23133868	VMMONXIACXYEBT-UHFFFAOYSA-N	467.632	2.485	0	40	JEAB	
Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23935198	GWEFPSYRZLEUHT-UHFFFAOYSA-N	466.567	2.444	0	40	JEAB	
Cc1cc(NC(=O)[C@H](C)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)no1	24843442	ZQLJZZZJQADZOJ-DLBZAZTESA-N	493.586	2.034	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1C	30325250	WKNFHMUIQRYUSK-UHFFFAOYSA-N	481.596	2.081	0	40	JEAB	
Cc1nccn1CCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	58162029	CCUPQNPIGJQAJB-UHFFFAOYSA-N	461.407	2.329	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)Nc1cnn(CCN2CCNC2=O)c1	58177888	OEDUJPABUDVYIY-QGZVFWFLSA-N	474.587	2.032	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)NCCCc1ccccc1	67225606	ZSLXNJKFQUECEI-UHFFFAOYSA-N	494.621	2.097	0	40	JEAB	
CCCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	67337386	WDEQVWKMSKSCNK-UHFFFAOYSA-N	494.017	2.263	0	40	JEAB	
COC(=O)c1sccc1NC(=O)C[C@H](CN1CCN(c2ccccc2OC)CC1)C(=O)O	71280534	HDJWKKDBEHSRCF-OAHLLOKOSA-N	461.540	2.395	0	40	JEAB	
COc1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)Nc4ccccc4O)CC3)C2=O)cc1OC	101490841	ZWDREXDJQUJPCE-GOSISDBHSA-N	453.495	2.392	0	40	JEAB	
CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1	222832486	WQNRVIHUSKPSCT-UHFFFAOYSA-N	496.969	2.484	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222954386	XKJWTFBMDGVVMG-INIZCTEOSA-N	495.573	2.162	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224607668	BJXOLRAGDHFFTF-JOCHJYFZSA-N	475.611	2.447	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225193142	UIVXLUJABUTZJX-OAHLLOKOSA-N	482.400	2.378	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]21O3	245230715	XJHDHLKROSRYRF-WEFCIBEYSA-N	473.614	2.070	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCCN2CCOCC2)c(Cl)c1)c1ccccc1	408598108	ZXQJKBDPAXCGOR-QGZVFWFLSA-N	482.002	2.207	0	40	JEAB	
Cc1ccc(NC(SCC(=O)NC[C@H]2CCCO2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C	409372708	ZZICNRHHTCVEQA-MRXNPFEDSA-N	460.556	2.006	0	40	JEAB	
COc1cc(CNC[C@@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCC(C)CC1	585270945	CNDAJLLFBDQHOD-MHZLTWQESA-N	498.672	2.393	0	40	JEAB	
COCC(=O)N1CCCN(C)CCN(S(=O)(=O)c2cccc(OC)c2)Cc2ccccc21	643558550	PMTQXGQJGZTLCS-UHFFFAOYSA-N	461.584	2.201	0	40	JEAB	
O=S(=O)(c1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1)N1CCCC1	1333271	LZKWKBQCGWADHU-UHFFFAOYSA-N	453.561	2.121	0	40	JEAB	
COC[C@@H](C)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1=O	9197059	MJOBLOXWQQFJDG-MJGOQNOKSA-N	459.568	2.030	0	40	JEAB	
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)N[C@]2(C)CCS(=O)(=O)C2)CC1	9245077	ODICVUOLNRGKQU-JOCHJYFZSA-N	470.657	2.387	0	40	JEAB	
O=C(CSc1nnnn1C1CCCC1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	9377980	OSQAFEYQWQUATD-XNTDXEJSSA-N	462.601	2.025	0	40	JEAB	
Cc1csc(=O)n1CC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	9441992	LKHSVCSKRFJRBE-UHFFFAOYSA-N	487.987	2.228	0	40	JEAB	
CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC(C)(C)N1	10813478	VEEDYZIHRJJUKT-UHFFFAOYSA-N	465.616	2.284	0	40	JEAB	
COc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1S(=O)(=O)N1CCCC1	12750084	FIMDGKOAOCTTAB-OAHLLOKOSA-N	464.544	2.014	0	40	JEAB	
COc1ccc(-c2noc(COC(=O)[C@@H](C)NS(=O)(=O)c3ccc(C)cc3)n2)cc1OC	12804944	BZJZGGPTXDHMJJ-CQSZACIVSA-N	461.496	2.472	0	40	JEAB	
C[C@@]1(CSc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)NC(=O)NC1=O	12914428	VUXJTUSYKBTXMB-VWLOTQADSA-N	480.590	2.270	0	40	JEAB	
C[C@@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)N1CCN(Cc2ccccc2)CC1	12951114	RHSFZJXALDGPAM-LJQANCHMSA-N	463.534	2.339	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NCCc2ccc3c(c2)OCCO3)cc1	13120138	ZQMJMSHWIAXJML-UHFFFAOYSA-N	460.552	2.420	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12	13693807	RKGVXWBSCTVFBN-UHFFFAOYSA-N	491.591	2.400	0	40	JEAB	
COc1ccc(CNC(=O)CSc2nnc(CNC(=O)c3cccc(OC)c3)n2C)cc1	13956709	LAPCRGHYCHFCKW-UHFFFAOYSA-N	455.540	2.171	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCn3c(=O)oc4ccccc43)CC2)cc1	14240509	MOPIGLXRNSGCDE-UHFFFAOYSA-N	473.551	2.307	0	40	JEAB	
CCS(=O)(=O)c1ccc2oc(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)nc2c1	14250735	QMVRSMIDIMPCKK-UHFFFAOYSA-N	480.568	2.245	0	40	JEAB	
COCCNC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1	16046373	OLEPAKXFWVORCJ-CQSZACIVSA-N	458.544	2.170	0	40	JEAB	
CS(=O)(=O)CC[C@@H]1NC(=O)N(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)C1=O	24841238	AITMGXSDTGVLOI-WMZOPIPTSA-N	473.576	2.222	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)NCC(=O)O[C@H](C)C(=O)Nc1cc(Cl)ccc1Cl	48331884	FJHLUSPFTNALMZ-SNVBAGLBSA-N	450.300	2.447	0	40	JEAB	
COc1cc([C@H]2[C@H]3C=C([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)[C@@H]4[C@@H]2CO[C@]4(O)C3=O)ccc1O	103649944	YBGWTZSEYYMFJI-UJJZUGAJSA-N	466.442	2.020	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222840696	XTRLFEVJEFQGLI-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
S=C(NCCN1CCOCC1)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1	225906035	YUKDPKNFJPBPEZ-UHFFFAOYSA-N	462.023	2.075	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3c(OC)cccc3OC)CC2)c1	226078186	LWORQPVVNTUTHX-UHFFFAOYSA-N	478.567	2.438	0	40	JEAB	
CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1ccc(N(C)C)cc1	8708539	WNPGEXRFYTXOKA-QRWLVFNGSA-N	472.567	2.386	0	40	JEAB	
O=C(O)[C@H](Cc1ccccc1)NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2)CC1	8791440	LROUAROHCHYDKT-LEWJYISDSA-N	467.591	2.021	0	40	JEAB	biogenic
COc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@@H](C)C(=O)N3CCCCC3)CC2)cc1	8990890	HCSJOIISOPMVTN-VIQWUECVSA-N	465.616	2.297	0	40	JEAB	
COc1cc(OC)nc(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1	10539701	OWLYIJZFTSIRBE-UHFFFAOYSA-N	462.418	2.090	0	40	JEAB	
CC[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)Nc1cc(C)on1	12558471	DSFPIYDKYYMCPT-SFHVURJKSA-N	464.544	2.408	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc3c(c2)nnn3CC)c(=O)[nH]c1=O	13101510	UNJQGCKQWYVCSQ-UHFFFAOYSA-N	451.487	2.124	0	40	JEAB	
CCCn1nc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c2ccccc2c1=O	13163556	XFHFPQHVKSFWED-UHFFFAOYSA-N	454.508	2.251	0	40	JEAB	
CS(=O)(=O)NCCc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1	14241451	UZTMYORCGQQDTF-UHFFFAOYSA-N	473.320	2.475	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)NC(N)=O)n2CC(C)C)c1	15089260	GGVQMFXWWBQTFO-AWEZNQCLSA-N	482.632	2.307	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	17269507	XAYVULSZPHSUDM-FQEVSTJZSA-N	477.565	2.402	0	40	JEAB	
CCN1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	19940407	ZDNUXTGBKNRZRH-QHCPKHFHSA-N	459.554	2.298	0	40	JEAB	
CCOCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1	20005619	RNENIYGFHFKTGF-IBGZPJMESA-N	450.557	2.136	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1	20009978	XLKGGRKUWGPNPA-HXUWFJFHSA-N	496.029	2.077	0	40	JEAB	
Cc1nc2sc([C@H](c3ccc(Br)cc3)N3CCN(CCO)CC3)c(O)n2n1	20216002	NGTMHCDHLPBKRC-HNNXBMFYSA-N	452.378	2.267	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3cccc4nsnc34)nc(C(C)(C)C)nc2n(C)c1=O	22699368	DVRMVVMCDWCUGL-UHFFFAOYSA-N	471.568	2.060	0	40	JEAB	
C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC1)C2=O	23732253	MQHTWWLQYJOMNL-UUOWRZLLSA-N	474.627	2.330	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCOc4ccccc43)cc2)C[C@H](C)O1	26768519	VKXVMNCUYJHGFB-IRXDYDNUSA-N	473.551	2.239	0	40	JEAB	
COc1ccc([C@H](NC(=O)CN2CCN(CC(=O)NCC(C)C)CC2)c2ccccc2)cc1	27553463	CAQNUARVUOYFDP-AREMUKBSSA-N	452.599	2.291	0	40	JEAB	
Cn1c(=O)n(C)c2cc(S(=O)(=O)N(CC(=O)N3CCCCC3)c3ccc(F)cc3)ccc21	27914485	NNJNPJROLCFQKN-UHFFFAOYSA-N	460.531	2.224	0	40	JEAB	
O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)NCc1ccccc1CN1CCOCC1	29644378	ZKQPVFZNMXJSKC-SFHVURJKSA-N	463.629	2.370	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1	30015595	XCWKYHYTNHTCJG-YADHBBJMSA-N	457.571	2.117	0	40	JEAB	
O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)NCc1ccc2c(c1)OCO2	57490558	VYJYRZPTCOCQQY-UHFFFAOYSA-N	453.451	2.398	0	40	JEAB	
CCOC(=O)[C@H](NCC(=O)NN1C(=O)NC2(CCCCC2)C1=O)c1cccc2ccccc12	58178876	FHCQNIKGNPOPNT-HXUWFJFHSA-N	452.511	2.320	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccccc5F)CC4)c3CO2)cc1	97943586	NVSAEPMLOJIEQZ-OAQYLSRUSA-N	465.485	2.296	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](NC3CCN(C(=O)c4cccs4)CC3)C2=O)cc1	101163721	KHZYVRZRLADKAA-SFHVURJKSA-N	455.536	2.451	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224204621	VSNLNEPSECTUDB-LJQANCHMSA-N	457.552	2.083	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1	225250657	FIHSTUYQLDOEBW-LBPRGKRZSA-N	492.988	2.012	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1	225515333	GNWVFEZHFIYEEI-KRWDZBQOSA-N	456.524	2.462	0	40	JEAB	
O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@H](Cc2cccn3nccc23)C1	257309140	TZSDEHXARBPMLD-OAQYLSRUSA-N	464.566	2.377	0	40	JEAB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC	409138591	FDHMZPMFLBMRFR-UUILKARUSA-N	460.258	2.130	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c(=O)n(C)c1=O	3291853	OWDOLDPHHZCYCR-UHFFFAOYSA-N	493.907	2.212	0	40	JEAB	
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1	3392178	GRIYQZBELDVTQO-UHFFFAOYSA-N	454.932	2.047	0	40	JEAB	
CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@@H]3[C@H](OC(=O)NCc4ccccc4)CO[C@@H]32)cc1	3841980	RFIWHBIINIMWGF-DOIPELPJSA-N	450.499	2.040	0	40	JEAB	biogenic,in-vitro
O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1	8298771	GPIOAEFPCKTEPF-QFUCXCTJSA-N	461.522	2.406	0	40	JEAB	biogenic,in-vitro
NC(=O)c1cc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc(C(N)=O)c1	9208617	FQRIKNYWKZSILB-UHFFFAOYSA-N	462.491	2.456	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1	9584818	SQNOUOBOWFPCDM-KDURUIRLSA-N	464.632	2.224	0	40	JEAB	
O=C([C@@H]1CN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1)N1CCCCC1	9953792	UYEDNSIEGVGUIN-DEOSSOPVSA-N	485.606	2.488	0	40	JEAB	
CCN(CCc1ccncc1)S(=O)(=O)c1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1OC	11904182	DNBZJNGILVRIFI-UHFFFAOYSA-N	481.596	2.046	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)CC2)s1	12764423	GEYXTDCFLLEKCH-UHFFFAOYSA-N	492.044	2.107	0	40	JEAB	
COc1cc(OC)c2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)oc2c1	12890644	BATXDKWSIHEAPU-CVEARBPZSA-N	450.491	2.469	0	40	JEAB	biogenic
CCCn1c(N)c(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c(=O)[nH]c1=O	13069734	RPRHSLAQKPFYLL-UHFFFAOYSA-N	494.335	2.429	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)Nc1ccnn1C1CCCC1	13128806	PFBWSXDYXAVXPN-UHFFFAOYSA-N	489.598	2.105	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(NC(=O)COc3cccc4c3OC(C)(C)C4)cc2)CC1	13163437	IPDSCGXPSXITQV-UHFFFAOYSA-N	459.568	2.354	0	40	JEAB	
Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)c1C	14122194	RIIATHKTSHHRHZ-KRWDZBQOSA-N	475.542	2.455	0	40	JEAB	
O=C(Cc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	14167965	PYRHVFQAQPQCBK-UHFFFAOYSA-N	482.562	2.109	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@@H]12	15224314	JLMMDRVTXHWKNK-NLDJYOPPSA-N	464.268	2.023	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc2c(c1)OCO2	18373846	QLYDRDPMSIYNJU-BAADKCOMSA-N	484.549	2.464	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H](NC1CCCC1)C(Cl)(Cl)Cl	19911955	FMBVEHCVMAYCMW-HNNXBMFYSA-N	454.763	2.176	0	40	JEAB	
Cn1c(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)nnc1[C@H]1CCS(=O)(=O)C1	32777877	UAMIWIMEKRPMSW-ZFWWWQNUSA-N	475.552	2.373	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1)Nc1ccccc1Cl	36387055	IWMVGIQUFOKMEG-QGZVFWFLSA-N	498.967	2.247	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	55408640	ZDRWCYASGSBAQI-RBUKOAKNSA-N	450.944	2.372	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2)sc2cc(S(N)(=O)=O)ccc21	100877404	YIQROZLENGKYQG-UZYVYHOESA-N	453.929	2.308	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc2c1CC[C@@H](C)C2	103067494	KJPJQVBIBXQECH-RDBSUJKOSA-N	476.551	2.316	0	40	JEAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)n1	108150455	ADMPZSSEGPLVOS-UHFFFAOYSA-N	482.562	2.338	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222553610	ZUJQBCNFBWMNMR-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1	222810286	QYBBTRHKQWJOAJ-UHFFFAOYSA-N	490.519	2.473	0	40	JEAB	
COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c1	222916086	AUYRQXCCCNURTH-QGZVFWFLSA-N	461.584	2.272	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224796243	KVRCYRKVOVCNSH-OAHLLOKOSA-N	477.970	2.428	0	40	JEAB	
CNC(=O)c1cccc([C@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CCN2C)c1	257203212	APCBQBLBTPMDML-JOCHJYFZSA-N	464.566	2.176	0	40	JEAB	
CCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)[C@@H](c4ccccc4OC)C3)ccc21	257304710	SMUOVHKZZQNMFT-HXUWFJFHSA-N	452.511	2.467	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1	408595551	QSHVRWIUDHGKMO-UHFFFAOYSA-N	467.931	2.337	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1C	408626763	WSSXTJRBWBFSPB-INIZCTEOSA-N	450.557	2.437	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1	2342202	GWWDAIPGWOHBII-UHFFFAOYSA-N	468.597	2.481	0	40	JEAB	
COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1	9982423	CGHSZBROXDWWRW-QHSLDKKCSA-N	451.523	2.105	0	40	JEAB	
CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1	9983520	WQLLTTYKDPKJSX-UHFFFAOYSA-N	492.565	2.228	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H](C)OC(=O)c2sccc2S(=O)(=O)NC2CC2)cc1	10567796	PMTIBUGERYVARU-CYBMUJFWSA-N	452.554	2.102	0	40	JEAB	
COc1ccc([C@@H](NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)c2nccn2C)cc1	12560339	ULBZCJFWWBVOBZ-HXUWFJFHSA-N	458.540	2.207	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3Br)CC2)cc1	12746680	UUGSPUSWPMQOGB-UHFFFAOYSA-N	469.357	2.370	0	40	JEAB	
CCCN(C(=O)COC(=O)CC1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12863274	ASNADNQOSVRGIF-UHFFFAOYSA-N	456.543	2.424	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Br)ccc1O	12918403	DECFTWNRPCZFPK-UHFFFAOYSA-N	455.330	2.106	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	12939972	CVXMHUINSIESBV-UHFFFAOYSA-N	452.479	2.453	0	40	JEAB	
O=C(CN1CCN(c2ncccn2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	13056700	ALGMKHJRSSRSPN-UHFFFAOYSA-N	479.006	2.065	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1	13678917	DVIHLWCXZCALSH-FQEVSTJZSA-N	481.596	2.273	0	40	JEAB	
COCCN(C(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O)[C@@H]1CCS(=O)(=O)C1	14086095	XWXOINYLHBBYGG-QGZVFWFLSA-N	475.592	2.096	0	40	JEAB	
COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c(OC)c1OC	14196696	HXYQRBXTKOPLCU-UHFFFAOYSA-N	474.579	2.277	0	40	JEAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)NCc3ccco3)cc1)C2=O	15438109	KKIDBBBRQYUHQN-QRQCRPRQSA-N	474.539	2.197	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)C2=O)cc1	23639332	DDVIRRQPVOPWFC-DEOSSOPVSA-N	470.957	2.460	0	40	JEAB	
O=C(NCCC(=O)N1CCCC1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1	25254195	SVIOGUGONFSYOA-QGZVFWFLSA-N	472.405	2.121	0	40	JEAB	
COC(=O)CCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	32278706	VEKMFVIODOXKDU-UHFFFAOYSA-N	477.558	2.362	0	40	JEAB	
CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)C1	32913050	QLJBESUACQYSAG-KRWDZBQOSA-N	487.644	2.260	0	40	JEAB	
O=C(N[C@H](CN1CCOCC1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	35388486	TVFFMRGQNGETIY-NFBKMPQASA-N	475.586	2.416	0	40	JEAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN4CCC[C@H]4C3)cc2c1	36383900	RPSAIRVSTJFWPO-MIZPHKNDSA-N	463.586	2.125	0	40	JEAB	
CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)CC1	36625390	VFJBQJRXTDWCBI-LJQANCHMSA-N	483.999	2.012	0	40	JEAB	
O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCn2ccnc2)c1	40043262	QVVWJWYPXWSAMJ-SFHVURJKSA-N	454.556	2.126	0	40	JEAB	
COc1cccc(-n2ccn3c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3c2=O)c1	46047584	AHQTWTAAVAAVEU-UHFFFAOYSA-N	451.464	2.348	0	40	JEAB	
Cc1cccc2cc(CN(CCN3CCOCC3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c12	95202040	FBWGKWWWROSNPO-UHFFFAOYSA-N	487.608	2.400	0	40	JEAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]32)ccc1O	100912561	KOGGUYNXTYBXFR-ZMSDIMECSA-N	478.548	2.387	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(O)cc2)[C@H]31	169678353	NAGBRRLNSAIHDO-KCELOTAQSA-N	472.544	2.088	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222994682	WDGFBDKPMACBMZ-OAQYLSRUSA-N	460.600	2.161	0	40	JEAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C)C(=O)NC(C)C	225486703	CTTAFWVQSRRRQM-QGZVFWFLSA-N	457.552	2.081	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)c1	225827258	JBZYOXQLWDNUSE-UHFFFAOYSA-N	478.523	2.090	0	40	JEAB	
CC(=O)N[C@H]1[C@H](OCC(=O)O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1OCc1ccccc1	245189467	KBBGPRDVHUWBLB-ZGCCOFLOSA-N	457.479	2.017	0	40	JEAB	
O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2cccn2)C1)N1CCOCC1	257265077	LXFRXICMGOIHLU-QHCPKHFHSA-N	460.962	2.473	0	40	JEAB	
COC(=O)c1c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)sc2c1CCC2	408602034	BXYSNQORMBJYPZ-UHFFFAOYSA-N	468.553	2.445	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12	409336062	RKRWUZIOIMMJMP-ITKAJJHTSA-N	464.268	2.105	0	40	JEAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)cc1	409347056	NNIYPILPOXYVTD-UHFFFAOYSA-N	469.523	2.112	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)c4ccc(O)cc4oc3=O)CC2)cc1	2193238	FZUYVRDNZIIWGC-UHFFFAOYSA-N	486.546	2.281	0	40	JEAB	
COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)c(OC)c1	8708914	NRGITTWLDBQYLW-UHFFFAOYSA-N	480.569	2.259	0	40	JEAB	
CCc1cccc2c1NC(=O)[C@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	8790072	DLHWMJLGALCQLF-KKSJDHSTSA-N	461.518	2.077	0	40	JEAB	biogenic
CN(C)c1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1	9117668	ADTSEOUXBGTVBL-UHFFFAOYSA-N	473.595	2.380	0	40	JEAB	
COc1cccc(NC(=O)[C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	9134986	WAWGYQVECCQMLS-HOTGVXAUSA-N	463.531	2.378	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(Cc4ccccc4OC)C3=O)ccc21	9223603	FXTZJHUBILNRGK-DEOSSOPVSA-N	485.562	2.143	0	40	JEAB	
CCCN(C(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9638253	ICTIIMYGEPLNKK-LJQANCHMSA-N	475.549	2.272	0	40	JEAB	
COCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)oc2ccccc12	9780270	RWXCICGQYIHSTD-UHFFFAOYSA-N	472.519	2.497	0	40	JEAB	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@@H]1C(=O)O	11616722	NZDASSHFKWDBBU-TVKQPGBESA-N	454.504	2.008	0	40	JEAB	biogenic
Cn1cc(C(=O)N2CCN(C(=O)Cc3cccs3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666195	KAWSVNSCXQGASO-UHFFFAOYSA-N	461.547	2.264	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)CC2)cc1C(N)=O	12755773	MSXOEJYJDBIGRE-UHFFFAOYSA-N	490.916	2.418	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5ccc(NC(C)=O)cc5)C(=O)[C@H]24)O3)cc1	12897312	CRIJIRYAPRCOGQ-QTZVNIFKSA-N	461.518	2.299	0	40	JEAB	biogenic
COc1ccc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	13120128	YPTPKSYGOZFXJT-DQSHITTASA-N	494.610	2.213	0	40	JEAB	
O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	13133891	WKUAXVONIPHZJW-UHFFFAOYSA-N	498.561	2.212	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)NC3CCCCC3)c2)C[C@@H](C)O1	14253780	NZNPPNKOEQSUJR-BRWVUGGUSA-N	452.573	2.479	0	40	JEAB	
NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1	19859259	BKKVSCZUOUSMBF-UHFFFAOYSA-N	462.594	2.424	0	40	JEAB	
COc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1Cl	19913710	SQHKSQPNDJYMLK-UHFFFAOYSA-N	451.976	2.459	0	40	JEAB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2ccc(N(C)C)cc2)c(OC)c1	22754874	UKZXEUGCHKGPDF-HSZRJFAPSA-N	495.536	2.091	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	25165677	KKXRUTQDBNQBQM-UHFFFAOYSA-N	463.531	2.241	0	40	JEAB	
O=C(NCCCN1CCN(c2ccccc2)CC1)c1sccc1S(=O)(=O)N1CCCC1	25863441	CZOAUZNCCZXWJD-UHFFFAOYSA-N	462.641	2.475	0	40	JEAB	
CSCc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)o1	29917000	FZMKHENVRAXRLQ-UHFFFAOYSA-N	463.006	2.211	0	40	JEAB	
O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)NC[C@@H]1COc2ccccc2O1	32764694	XPPQYLQXQANDDA-WZONZLPQSA-N	451.523	2.223	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccccc1N1CCOCC1	36386222	OFFUYBHPORFYEU-VXLYETTFSA-N	470.595	2.080	0	40	JEAB	
C[C@@H]1CCCN(C(=O)C2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)C1	40090921	MVOMOUUVUHCKGD-AQDCRGGLSA-N	489.638	2.218	0	40	JEAB	
O=C(Cc1n[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	62573843	QLDCHVMQZPEFIM-UHFFFAOYSA-N	469.386	2.463	0	40	JEAB	
CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccs4)CC1)(C3)C2	102858306	FSNXTLFAJOABGB-FBIZOPLVSA-N	451.614	2.056	0	40	JEAB	
O=C(NCc1ccccn1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1	113491169	VBRYNLHJJUQPDB-BJKOFHAPSA-N	484.556	2.186	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1	223894417	VDTJFGFYFSADQF-AWEZNQCLSA-N	456.611	2.310	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1	224576546	XXHKHOMCEDGXGM-UHFFFAOYSA-N	457.596	2.374	0	40	JEAB	
CC1CCN(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1	225437542	KBZYQBOPYWUPFB-UHFFFAOYSA-N	453.605	2.242	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2O1	226043334	MRUDGKFKCXBSLJ-OAQYLSRUSA-N	454.504	2.428	0	40	JEAB	
CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C(C)(C)[C@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@@]23O)NC6=O)O1	230080214	QCZUWKYBDIHUEP-PRFMUHPXSA-N	463.534	2.334	0	40	JEAB	biogenic,in-vitro
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NC1Cc2ccccc2C1	252505786	VTTBKWWOMUABQL-UHFFFAOYSA-N	482.584	2.337	0	40	JEAB	
O=C1CN(C(=O)CN2CCOC[C@]3(C2)CN(c2cccc(Cl)c2)C(=O)O3)c2ccccc2N1	257229135	FWUCICJRBFIDIO-QHCPKHFHSA-N	470.913	2.353	0	40	JEAB	
CN1CCC(C)(C(=O)NC[C@@H](O)[C@]23CC[C@@H](N(C)C)[C@H](O)[C@](C)(C[C@@H](c4ccccc4)C2)O3)CC1	257243254	IGBHOZOUFJAXMY-VWPJXBASSA-N	487.685	2.372	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1OC	408555334	AKIGYYMZZSWFMY-INIZCTEOSA-N	462.524	2.150	0	40	JEAB	
O=C1C[C@@H](c2ccccc2)N(C(=O)CCCC(=O)N2CCNC(=O)C[C@H]2c2ccccc2)CCN1	512201340	YLPNQVVUEYOSSG-GOTSBHOMSA-N	476.577	2.336	0	40	JEAB	
CCn1c(C)nc2cc(C(=O)N3CCC[C@]3(COC(C)=O)CC(=O)N3CCOCC3)ccc21	643586969	NKSNCIFWRIFOCT-XMMPIXPASA-N	456.543	2.151	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)N[C@H](C)c1ccccc1	3415956	ADORDXNLXKCCNF-ZHRRBRCNSA-N	476.551	2.181	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)NC(=O)Cc1ccccc1	8884441	KVTISBWDKGFHRI-FQEVSTJZSA-N	466.943	2.072	0	40	JEAB	
COc1ccc(CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)[C@H](C)Cc2cccs2)cc1	9058163	DKEVWIGQCXCLFK-MRXNPFEDSA-N	481.578	2.164	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1cccc(F)c1	9435282	IXRZJMBVCQVVBN-UHFFFAOYSA-N	461.559	2.092	0	40	JEAB	
O=C(/C=C/c1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9465153	XWDLOSSELCSRLQ-BQYQJAHWSA-N	455.492	2.145	0	40	JEAB	
Cc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1	9519738	UXEAPRGHXNTJOD-UHFFFAOYSA-N	455.536	2.221	0	40	JEAB	
CCc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1	9612543	SOXUWMYHTITIFL-UHFFFAOYSA-N	459.568	2.359	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(N3CCCCC3)c(NC(=O)[C@H](C)NC(N)=O)c2)cc1	9631178	NIXYUGBRIDPLEV-HNNXBMFYSA-N	475.571	2.482	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1=O	9645979	OMMJUXKLIUJWBP-JOCHJYFZSA-N	490.969	2.239	0	40	JEAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(F)ccc21	9722942	BHAOYPGADAXYIJ-LNVKXUELSA-N	479.555	2.250	0	40	JEAB	
Cc1ccc(NC(=O)Cn2nnc(COc3ccccc3)n2)cc1S(=O)(=O)N1CCCCC1	9911319	VBFWFDOANSSLSL-UHFFFAOYSA-N	470.555	2.374	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)C(C)C)cc1	12779931	CAZVDJYWYZBGDT-KKSFZXQISA-N	473.551	2.215	0	40	JEAB	
C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)C1CCCCC1	12815330	YVNMABPENRTXMV-QFBILLFUSA-N	480.583	2.334	0	40	JEAB	
COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2ccc(-n3cccn3)nn2)CC1	13009253	YCLVSQCQPMFOKJ-UHFFFAOYSA-N	456.572	2.479	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN(C)[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13075289	XOSKHCMBEJPBNS-IBGZPJMESA-N	488.610	2.222	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1	15336389	MEWPQJQBYJIRBK-SFTDATJTSA-N	460.552	2.133	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)cc(OC)c1OC	15883959	XKMJFWSEKNSHRS-UHFFFAOYSA-N	475.509	2.199	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc(C)c1CC	18154713	MPXODHDIUQUPJH-GJZGRUSLSA-N	464.540	2.453	0	40	JEAB	
Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1	20040027	NEVXZCJNXBMKIV-INIZCTEOSA-N	489.579	2.379	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1	21817409	AQGTVXNWDPYSLF-HXUWFJFHSA-N	461.971	2.017	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1OC	26117276	PGYPXMSYEUXXCH-UHFFFAOYSA-N	480.608	2.419	0	40	JEAB	
O=C(O)c1ccc(NC(=S)N[C@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1	28293914	BAYIHJHBLHIZBU-GFCCVEGCSA-N	455.751	2.409	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3cnc(C)cn3)C2=O)cc(OC)c1OC	35316684	DRKHTTYOXUKJMY-RQZCQDPDSA-N	458.496	2.277	0	40	JEAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1OC	44903871	ISFJRYXVWBXSKA-UHFFFAOYSA-N	476.536	2.051	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57640479	CUCIIUSPYHQWLK-UHFFFAOYSA-N	496.549	2.113	0	40	JEAB	
COc1cccc(NC(=O)C[C@@H](CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)O)c1	61721258	PMZXCLMJLAKKEI-SFHVURJKSA-N	455.511	2.271	0	40	JEAB	
CC[C@H](C)NC(=O)Cn1nc2n(CC(C)C)c(=O)c3ccc(C(=O)NC4CCCCC4)cc3n2c1=O	64581226	QSTXLTUKSQGUKX-KRWDZBQOSA-N	496.612	2.444	0	40	JEAB	
O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NC[C@H]([C@@H]1CCOC1)N1CCOCC1	69967637	ULAWBBHOYCBZIX-TZRRMPRUSA-N	451.567	2.401	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)O)C(=O)[C@@H]43)[C@@H]12	105685327	FBFLAKLJZPCBTA-YFTZPGNNSA-N	456.545	2.303	0	40	JEAB	
Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccc(OCCN4CCCCC4)cc3)C2)ncn1	257270689	MVGOMNAGPIPLKB-RUZDIDTESA-N	453.587	2.363	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408650908	AGXNMAITCQHVGS-DHMYTKHGSA-N	461.312	2.435	0	40	JEAB	
CNc1c(I)cc(/C=C2/NC(=S)NC2=O)cc1I	408741236	KTCWPMYDQVMBDU-XBXARRHUSA-N	485.088	2.283	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1cccs1	409109418	DLVGVHINXMLYRI-VZCCSQPZSA-N	465.556	2.491	0	40	JEAB	
CSCC[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21)n1c(O)nc2ccccc2c1=O	524731504	AEQBECZXKVBLNW-LPWQTFTOSA-N	470.595	2.256	0	40	JEAB	biogenic
COc1cccc(OC[C@H](O)CN(C)Cc2ccc(OCCN3CCOCC3)c(OC)c2)c1	585273839	SEHVMCGPHODHLI-OAQYLSRUSA-N	460.571	2.287	0	40	JEAB	
COc1cccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=S)Nc4ccc(F)cc4)CO[C@H]23)c1	4270654	KGQYAOSKSGDZFI-INDMIFKZSA-N	456.503	2.182	0	40	JEAB	biogenic,in-vitro
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCSc2ccc(Cl)cc2)cc1	8774703	AEWKQYITRYMMHD-UHFFFAOYSA-N	456.973	2.372	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(-c3ccncc3)n1C1CC1)C2=O	9256217	UNQVMALPEYQAQX-UHFFFAOYSA-N	455.544	2.299	0	40	JEAB	
Cn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1	9516327	QBEURKNZZLVWFK-SFHVURJKSA-N	457.581	2.185	0	40	JEAB	
CC(C)CN(C(=O)CSc1nnc(-c2ccco2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9666351	CRHBBURWGAIGDX-UHFFFAOYSA-N	462.532	2.199	0	40	JEAB	
C[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9713549	DMXVGLOSUQRMMJ-HNNXBMFYSA-N	465.601	2.145	0	40	JEAB	
O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	9713796	KQZCWXFSKBPEIK-INIZCTEOSA-N	451.545	2.025	0	40	JEAB	
COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)c2ccco2)cc(C(=O)OC)c1	9926567	NVYHLQYJUGRNDM-GBESFXJTSA-N	497.504	2.133	0	40	JEAB	
COc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1	12523130	CGSYPJDVRCLVRJ-UHFFFAOYSA-N	474.583	2.256	0	40	JEAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	12634126	YYJQDTSTBJJHGN-RBUKOAKNSA-N	450.944	2.394	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C	12648086	VIKPIEPIDGXDTN-UHFFFAOYSA-N	479.580	2.190	0	40	JEAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1	13116253	BQIDHSSTJFRSFG-ZDUSSCGKSA-N	471.564	2.199	0	40	JEAB	
O=C(CN(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1	13150968	MAXMXWYWRMDJPJ-UHFFFAOYSA-N	477.489	2.181	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCC(=O)N[C@@H](C)C1CC1	19357395	YNEMUFFPDGVAPG-UWVGGRQHSA-N	456.870	2.484	0	40	JEAB	
CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1	23646024	YQVWOEUREMCJNT-UHFFFAOYSA-N	474.631	2.455	0	40	JEAB	
O=C(Cn1cnc2ccccc2c1=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1	24935273	BAAILRLOVQYKGW-UHFFFAOYSA-N	469.548	2.429	0	40	JEAB	
Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N1CCN(CCOc2ccccc2Cl)CC1	32865887	RJOCQOZBXNACOQ-UHFFFAOYSA-N	484.988	2.254	0	40	JEAB	
COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1F)C(=O)OC	36580057	JHTSGPSOJNLFAS-CRAIPNDOSA-N	452.870	2.354	0	40	JEAB	
COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4cccnc4)CC3)O2)c1	96036659	HPSGLSMTHCSUOM-OAQYLSRUSA-N	461.522	2.133	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cc(NC(C)=O)ccc21	100877762	HNNVSNRALMASAD-LWVPEANGSA-N	455.492	2.492	0	40	JEAB	
COC(=O)C[C@]1(C(=O)OC)Nc2cc(F)c(F)cc2-c2nc(=O)c(-c3ccc(F)cc3)nn21	102347354	DNTQMTAGIFAZRG-NRFANRHFSA-N	460.368	2.204	0	40	JEAB	
O=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccccc2Cl)[C@@H](C(=O)c2ccccc2Cl)C1=O	104247089	RXDMJBULRJMAFK-ILWKUFEGSA-N	475.236	2.280	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223004697	VRRQPRAXNRUZGV-HXUWFJFHSA-N	471.579	2.473	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](CC)C(=O)NC)S(C)(=O)=O	223432105	RQVYBHIRYJQSOJ-FQEVSTJZSA-N	491.610	2.413	0	40	JEAB	
COC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	408597891	WESPAKDSFDGKGA-RDTXWAMCSA-N	455.374	2.490	0	40	JEAB	
O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCN1CCOCC1	408615140	MLHZIGCEJWHHSI-UHFFFAOYSA-N	471.501	2.349	0	40	JEAB	
Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1	408655719	LVWKLVZXQXELIO-OAHLLOKOSA-N	474.311	2.433	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1OC	409132956	PPJMMDLUZGFVCC-UHFFFAOYSA-N	463.556	2.494	0	40	JEAB	
CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F	2208114	OTGPLNKPMVTJNZ-KRWDZBQOSA-N	478.449	2.462	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281177	HRKRURXHOTXNCO-REWPJTCUSA-N	493.568	2.444	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)nc1C	6599633	IABWCSTYTRZKOG-UHFFFAOYSA-N	464.529	2.352	0	40	JEAB	
NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCCCC2	8683935	CFWPKCFKGAGLIP-UHFFFAOYSA-N	463.581	2.389	0	40	JEAB	
O=C(CNc1ccc2c(c1)OCO2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9127067	YXKBUPTZJRXWGG-UHFFFAOYSA-N	453.904	2.140	0	40	JEAB	
Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1C	9191197	GRSDLFRQSCUQEU-SFHVURJKSA-N	457.552	2.316	0	40	JEAB	
O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	9488469	IFPSCLKSZIJMIC-NZQNYPKQSA-N	471.872	2.265	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)C1=O	9637797	WHVXGOJRUGZZOE-QFIPXVFZSA-N	463.523	2.266	0	40	JEAB	
COc1cc(OC)cc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)c1	9850768	OZGJCISBCMGMGM-UHFFFAOYSA-N	475.509	2.199	0	40	JEAB	
Cc1ccc2c(COC(=O)CCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2c1	11675686	HNFVCBKGZHYZCV-UHFFFAOYSA-N	498.557	2.458	0	40	JEAB	
CCn1c(CCC(=O)N(C)Cc2ccccc2N2CCOCC2)nc2cc(S(N)(=O)=O)ccc21	12506115	PWEBRKMUEPFSHR-UHFFFAOYSA-N	485.610	2.131	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	12635614	MPENJQIIHZLFIZ-UGCAPWQASA-N	468.506	2.484	0	40	JEAB	
O=C(c1ccc(-n2ccnc2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12732284	PXNRJDMMSLPUIT-UHFFFAOYSA-N	468.535	2.180	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NCc3ccco3)CC2)cc1	12770191	AODWASIMSHWYQQ-MRXNPFEDSA-N	462.524	2.131	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)O[C@H](C(=O)N2CCOCC2)c2ccccc2)C(C)C)cc1	12811252	FSMMSEYFSQPMFH-VXKWHMMOSA-N	474.579	2.441	0	40	JEAB	
Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1	13007159	JDYXKMQACRDQTR-UHFFFAOYSA-N	482.965	2.120	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1	13112813	BMWWIRZQHFXIIY-UHFFFAOYSA-N	451.512	2.320	0	40	JEAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2C(N)=O)C1	14060334	HQBOVSDIPQPWEF-UHFFFAOYSA-N	451.526	2.017	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)CCc1nc(-c2cccs2)no1	14128782	HXHJVMDNBOTGDU-UHFFFAOYSA-N	491.595	2.314	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2CCn3cccc3[C@@H]2C)c(=O)[nH]c1=O	14140260	XRQZLFJLBDUBSH-SFHVURJKSA-N	464.570	2.330	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN(C(=O)CNC(=O)c2cccc(OC(F)F)c2)CC1	18129160	INXINGFODUEVRW-UHFFFAOYSA-N	474.508	2.363	0	40	JEAB	
Cc1ccc(Cl)cc1-n1c(C)c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12	22808425	JVZVEMUHDFVDMH-UHFFFAOYSA-N	470.961	2.049	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(C)n1C[C@H]1COc2ccccc2O1	22929884	ZBCTXJACAMFCJD-NRFANRHFSA-N	466.582	2.024	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	22957314	VWWCSDBESAJPIE-FQEVSTJZSA-N	454.552	2.200	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	23846030	MNISHPOOTGBWDB-UHFFFAOYSA-N	487.578	2.021	0	40	JEAB	
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CCN1C(=O)NC2(CCCCC2)C1=O)CC3	29159847	ZKKYLUUMJOJSLJ-UHFFFAOYSA-N	452.511	2.484	0	40	JEAB	
COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2C[C@H](C)O)cc1OC	32738739	KLIXVVWQYKRXLP-HNNXBMFYSA-N	457.552	2.246	0	40	JEAB	
COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	32745175	DPWMPMBFSMPEPK-NHCUHLMSSA-N	480.517	2.141	0	40	JEAB	
NC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c2ccccc2O1	32986149	XJIDRDFIDAOADL-JOCHJYFZSA-N	471.579	2.463	0	40	JEAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1	32991060	FSKWHGMFOUJRPI-FQEVSTJZSA-N	485.562	2.475	0	40	JEAB	
O=C(NCC1CC1)[C@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)C1	40146788	ACITZUKMHIREHW-KRWDZBQOSA-N	469.554	2.130	0	40	JEAB	
COC(=O)[C@H](CCCCNC(=O)COCc1ccccc1)NC(=O)COCc1ccccc1	144113762	SEUMNOSWCVNLRI-QFIPXVFZSA-N	456.539	2.364	0	40	JEAB	
CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3)C(=O)O	207123683	SBBGGEJOEOUKLS-WHEQGISXSA-N	472.538	2.479	0	40	JEAB	
O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	216480142	KNYIJLAHYLQYEA-UHFFFAOYSA-N	478.442	2.374	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)c2ccccc2O1	222773323	MLWYMSMUKSVGRX-NRFANRHFSA-N	474.535	2.126	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222865324	USRKDRMQXYCHIX-HNNXBMFYSA-N	467.975	2.132	0	40	JEAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	245229408	XGXXEIWXQFJSIG-FTLBRRQFSA-N	499.614	2.450	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(N)=O)cc2)C1	408562455	PRBPKDKVOHOAKP-CQSZACIVSA-N	451.932	2.487	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1I	408619824	NUNGUWULLFZDEX-UHFFFAOYSA-N	473.292	2.291	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1	408694884	NNFOZXMENMUYBQ-UHFFFAOYSA-N	475.539	2.400	0	40	JEAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1	603852411	YJTOXLXHANUPFV-HSZRJFAPSA-N	496.995	2.409	0	40	JEAB	
COc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	6157226	OKMVZDHYMVKZNG-UHFFFAOYSA-N	473.580	2.305	0	40	JEAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	6552102	ORWYOZASCLGCCB-UKDJSQQHSA-N	468.506	2.484	0	40	JEAB	
C[C@@H](NC(=O)CSc1nnc(CNC(=O)c2ccc3c(c2)OCO3)n1C)c1ccccc1	9263804	CIXBCYVOMBSNDT-CQSZACIVSA-N	453.524	2.443	0	40	JEAB	
C[C@@H](OC(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9509983	OIQUIKGKMFHVAI-OAHLLOKOSA-N	466.943	2.474	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)N[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1	9568815	DWXHUOOFFAEVBT-LJQANCHMSA-N	464.522	2.298	0	40	JEAB	
O=C(CSc1nnc(NC2CC2)s1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	9583674	DDHAUVJMVVBSRJ-MDWZMJQESA-N	465.626	2.349	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N(C)C	9661681	JHDBXADQVPSKMC-INIZCTEOSA-N	479.580	2.093	0	40	JEAB	
C[C@@H]1CN(C(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)C[C@@H](C)O1	9662879	JHXSQSPIRBSDDD-QZTJIDSGSA-N	465.554	2.159	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1	9799576	HQOWHVVVJRRTNY-PMACEKPBSA-N	453.520	2.401	0	40	JEAB	
Cc1ccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	11402173	NRNICVVJQOBACL-IEZWGBDMSA-N	452.573	2.256	0	40	JEAB	
COc1ccc(OC)c(CCNC(=O)c2ccc(Cl)c(N3C(=O)CCS3(=O)=O)c2)c1	12003352	DVYOJTFDCSWPNX-UHFFFAOYSA-N	452.916	2.396	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc(Nc3ncccn3)c2)c(=O)[nH]c1=O	12523265	UZOCJPFNYSGKHX-UHFFFAOYSA-N	487.520	2.146	0	40	JEAB	
O=c1[nH]c(CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)nc2ccccc12	12796235	WPJHUFNVZPNYLA-KRWDZBQOSA-N	499.593	2.147	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1	12797594	WZAYVYVOETZDTK-UHFFFAOYSA-N	467.469	2.194	0	40	JEAB	
O=C(COc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	13121450	YANFRGWBZFKGIA-UHFFFAOYSA-N	454.504	2.480	0	40	JEAB	
CCC(C)(C)NC(=O)[C@H](C(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13150931	HMYUXCCERJZZDY-RXVVDRJESA-N	467.632	2.302	0	40	JEAB	
CN1CCN([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2Cl)CC1	19819962	VHQFAGZXVPFGNL-LJQANCHMSA-N	451.976	2.378	0	40	JEAB	
Cc1nn(C)cc1CN1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)CC1	22710205	WYUHGHRZOWSDEM-UHFFFAOYSA-N	474.414	2.244	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1OC	22909084	PQHULRNVIXIFTP-UHFFFAOYSA-N	488.610	2.202	0	40	JEAB	
O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCC1(N2CCOCC2)CCCCC1	24752484	QCNKOHNLCWDSDU-UHFFFAOYSA-N	464.570	2.193	0	40	JEAB	
CCOc1ccc(C(=O)N2CCN(c3nc4c(C)nn(C)c4c(=O)n3CC)CC2)cc1OCC	28556830	AIRIZGDBHWHSFX-UHFFFAOYSA-N	468.558	2.218	0	40	JEAB	
Cc1ccc(-n2ncc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C)cc1	29599512	RPCQSKSGXLRFFC-UHFFFAOYSA-N	454.552	2.440	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(Cc2ccc(Cl)s2)CC1	32207149	ALMWYTDMTQBHHV-UHFFFAOYSA-N	457.021	2.483	0	40	JEAB	
CCOC(=O)COc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	34721389	YCJLZGLCNQJDGR-DHDCSXOGSA-N	458.423	2.110	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)CC1	40477222	ZPSOSZATPUEDME-UHFFFAOYSA-N	493.955	2.047	0	40	JEAB	
Cc1ccc(NC(=O)Cn2c(=O)n(CCCc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)cc1	62728266	HLTHDHNDIUUBOG-UHFFFAOYSA-N	477.477	2.163	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223793662	LTWXPVHDSIRVSG-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
O=C1CCCN1Cc1cccc(C(=O)N2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)c1	257272146	NBGPPBYBDMKKFX-HHHXNRCGSA-N	462.594	2.208	0	40	JEAB	
O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccccc2F)CC1	1330607	XIJDFPRJCCQNLN-UHFFFAOYSA-N	450.449	2.209	0	40	JEAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4cc(Br)ccc4OC)sc3nc2=O)cc1	2245302	AUGJUKDNWNOJBD-WQRHYEAKSA-N	486.347	2.429	0	40	JEAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1	2636759	RQPJBTONBURBMQ-SJKOYZFVSA-N	451.888	2.161	0	40	JEAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc2c(c1)OCCO2	9034026	CDQBUKSGKHNFNH-RCDICMHDSA-N	454.435	2.274	0	40	JEAB	biogenic
COc1ccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1	9109213	PMCRNKSRHROSNO-UHFFFAOYSA-N	475.505	2.191	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1	9217806	HAXRTAASOGHART-UHFFFAOYSA-N	460.508	2.497	0	40	JEAB	
COC(=O)c1sc(S(=O)(=O)N[C@H](CC(=O)O)c2ccc(C)cc2)c(C(=O)OC)c1C	9467710	GWBJQTLZRPSAQV-CYBMUJFWSA-N	455.510	2.432	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC(=O)Nc4ccccc43)CC2)cc1OC	9751922	UTPHIFYCHLFHFM-UHFFFAOYSA-N	459.524	2.090	0	40	JEAB	
CC(C)Cn1c(SCC(=O)NC(C)C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	11069678	GTNNAPGANIRHQV-UHFFFAOYSA-N	481.644	2.239	0	40	JEAB	
O=C(CN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1)Nc1ccccc1C(F)(F)F	12567665	OEIJDCJYUCPSMY-UHFFFAOYSA-N	473.455	2.198	0	40	JEAB	
Nc1nnc(SCCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1	12795688	CQQHAPAPQKPKHL-UHFFFAOYSA-N	462.022	2.179	0	40	JEAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O	12802465	QWLFBMPKEIRDCE-HXUWFJFHSA-N	495.297	2.442	0	40	JEAB	
COc1ccc(C)cc1NC(=O)CNC(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1	14672928	NPXSVZVJFNAYNM-UHFFFAOYSA-N	454.527	2.115	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccccc5F)CC4)ncnc32)cc1	15884197	YAXJSKYOQWAPQW-UHFFFAOYSA-N	483.529	2.259	0	40	JEAB	
O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)NCCc1ccc(OC(F)F)cc1	22912702	RKLMOHACRMOMLH-UHFFFAOYSA-N	464.488	2.342	0	40	JEAB	
Cc1c(NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2N)c(=O)n(-c2ccccc2)n1C	32950285	ASFUTFHKIPHVSM-SFHVURJKSA-N	493.549	2.033	0	40	JEAB	
Cn1cc([C@H](C(=O)O)N2CCN(c3ncc(Br)cn3)CC2)c2ccc(C(=O)O)cc21	36360599	AQAIVJSOQNBPMM-QGZVFWFLSA-N	474.315	2.377	0	40	JEAB	
O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCc2sccc2[C@@H]1c1cccs1	36394316	YYQAWNWWGYOPCN-BFUOFWGJSA-N	463.606	2.449	0	40	JEAB	
COC(=O)c1ccc(NC(=O)C(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3)CC2)cc1	56959521	QLXROPGOLBBMRM-XMMPIXPASA-N	487.560	2.486	0	40	JEAB	
O=C(/C=C/c1ccco1)N1CCC(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1	96119235	IEDOXEGWTLUMRG-GQCTYLIASA-N	469.563	2.345	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4c(F)c(F)cc(F)c4F)C(=O)[C@@H]32)cc1	102846570	WYLIDOWQSVYIOH-SJLPKXTDSA-N	493.373	2.352	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222569460	GMXXAKGQXNJZDC-HNNXBMFYSA-N	484.981	2.255	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223030108	ROWZSUIPQDQTCT-NRFANRHFSA-N	461.584	2.323	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223494418	DSZFEEMPWMGMMU-FQEVSTJZSA-N	478.590	2.034	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224023164	HZZZXNIGOCGPHM-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCOCC3)CC2)cc1	225496095	ZWZSHFQDTSVRKW-UHFFFAOYSA-N	487.578	2.207	0	40	JEAB	
CC(=O)c1cccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)c1	408549083	WRHYUIJPFWYBCH-UHFFFAOYSA-N	456.524	2.092	0	40	JEAB	
CC(=O)N1CCN(Cc2ccc(OCCN3CCOCC3)cc2)C[C@@](O)(COc2ccc(C)cc2)C1	585274136	WNHOPEYWEINFBQ-NDEPHWFRSA-N	497.636	2.180	0	40	JEAB	
CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)n[nH]c1=O	8709394	YGAJAVZAVMDEOK-GJZGRUSLSA-N	467.617	2.379	0	40	JEAB	
CC(C)CCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O	8942117	WANOVRZWETVQHA-CQSZACIVSA-N	458.005	2.491	0	40	JEAB	
Cc1ccc(OCc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)n2N)c(C)c1	9463788	FFCLJRFATUCEFF-UHFFFAOYSA-N	484.538	2.399	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1	9493584	QGXDYGMNCBITCO-UHFFFAOYSA-N	485.445	2.176	0	40	JEAB	
C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N(C)C)cc1	9553248	DCSINWVGUQRJTF-OAHLLOKOSA-N	458.540	2.142	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc3c(c1)OCCO3)C2=O	9985522	VUCHTYZUJGNOJS-PSLXWICFSA-N	459.499	2.076	0	40	JEAB	
Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3cccc(I)c3)CC2)n1	11027534	BFSXSALYVMJXQQ-UHFFFAOYSA-N	493.349	2.189	0	40	JEAB	
COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1OC	15739201	FCDSTPRDZMHNHO-UHFFFAOYSA-N	468.959	2.351	0	40	JEAB	
C[C@@H]1N[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	16025267	NDMTYJSLHZTMPI-GESWCBNOSA-N	454.324	2.432	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccc(OC)cc1OC	19817908	ZHDVTCDVDIZFOZ-FCHUYYIVSA-N	484.528	2.371	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1	20032942	RDQFDFCKKORHAK-UHFFFAOYSA-N	479.624	2.194	0	40	JEAB	
COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	20107180	ITARKBKKOCEAQR-UHFFFAOYSA-N	462.509	2.006	0	40	JEAB	
COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1	20461376	CJFDUIYFAFOGGV-UHFFFAOYSA-N	450.495	2.440	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN(C(=O)c2ccccc2OCc2csc(C)n2)CC1	22700030	YFDNPFXVZWLHEU-UHFFFAOYSA-N	452.602	2.375	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C	33325770	ZEYKYLODZXNGKK-HXUWFJFHSA-N	480.594	2.279	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccc(C(=O)O)cc1	34688288	FGZPKLVXWREAFG-LICLKQGHSA-N	454.435	2.428	0	40	JEAB	
O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2cccc(Cl)c2)CC1	36601681	CYFVNOKQVCQTKW-GOSISDBHSA-N	470.913	2.432	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCCN3CCOCC3)cc2)cc1	40146764	IZPNHCHJKFGPON-UHFFFAOYSA-N	473.595	2.210	0	40	JEAB	
CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc3c(c1)OCCO3)CC(=O)N2	40390525	UIEAOWAYIHJOKQ-GJZGRUSLSA-N	453.499	2.375	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3ccc(C)c(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	55387375	ANRQYVHZIDRASS-LEWJYISDSA-N	458.580	2.378	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N[C@@H]4CCc5ccccc54)c(=O)c3s2)C1	67226378	FNIAUSLCKQCOJO-SJLPKXTDSA-N	480.594	2.009	0	40	JEAB	
Cc1ccc(NC(=O)NC[C@@H]2CCCN(CC(=O)NC[C@@H]3CN(CC(C)C)CCO3)C2)cc1	69978532	XCIXNQGLSWOCGV-JTHBVZDNSA-N	459.635	2.302	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]12	100171253	JLMMDRVTXHWKNK-QOIOWGMHSA-N	464.268	2.023	0	40	JEAB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	223018836	IDDGFIGTZUVZFS-INIZCTEOSA-N	481.596	2.273	0	40	JEAB	
COc1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c(OC)c1	223254348	OELQLMZLLCESAS-UHFFFAOYSA-N	464.540	2.305	0	40	JEAB	
CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224463075	OTFDSBUCMIHLTF-JOCHJYFZSA-N	478.567	2.069	0	40	JEAB	
COc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl	224494929	KTBHWKXNHADTCX-UHFFFAOYSA-N	454.932	2.178	0	40	JEAB	
COc1ccccc1[C@H]1CN(C(=O)c2cccc(OCCN3CCOCC3)c2)CCN1C(C)=O	257290153	QBULJOKGWCPTOG-XMMPIXPASA-N	467.566	2.452	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)c2ccccc2O1	260737227	KMRPWNMSIJDGLO-HTAPYJJXSA-N	488.562	2.372	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1	409134991	QMJBWDKPZLJZIZ-UHFFFAOYSA-N	463.556	2.494	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OC	2457224	LPCDDGYHEXNNPR-UHFFFAOYSA-N	464.525	2.404	0	40	JEAB	
CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)/C=C/c1ccccc1	9349334	QNXMEBWWRFHWQS-DTQAZKPQSA-N	463.581	2.342	0	40	JEAB	
Cc1cc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)no1	9366062	XJMCLKXISIJVJJ-CYBMUJFWSA-N	479.540	2.173	0	40	JEAB	
Cc1ccccc1-c1nc(SCC(=O)NCCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1	9517491	VNAAXWPGBNTLCN-UHFFFAOYSA-N	475.574	2.454	0	40	JEAB	
O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	10086357	KYGLHQVQOVXMDV-UHFFFAOYSA-N	472.954	2.092	0	40	JEAB	
CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(C(=O)OC)C3)c1	12361182	OEBOWQKLYVGGJD-UHFFFAOYSA-N	465.553	2.278	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1OCC	12696466	WAOVAYFFGGGTLD-UHFFFAOYSA-N	485.566	2.211	0	40	JEAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12753361	ILVLTKIBDMJYNL-SFHVURJKSA-N	467.341	2.122	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CNC(=O)c1cccc(Br)c1	14251550	WAFDDTFKVJRJBI-UHFFFAOYSA-N	476.327	2.437	0	40	JEAB	
COC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1	14253756	KHDKUHXOLIENLY-NRFANRHFSA-N	476.595	2.343	0	40	JEAB	
COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1	14277206	WNFGTDCOZXKODF-LFYBBSHMSA-N	474.608	2.303	0	40	JEAB	
O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20616744	XDHHRRFTXFMYLX-UHFFFAOYSA-N	478.549	2.323	0	40	JEAB	
C[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(Cc2nc(-c3ccsc3)no2)CC1	22901598	VDIDRVRCHSRCBN-AAKUMTKESA-N	487.607	2.421	0	40	JEAB	
COc1ccccc1N1CCN(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)CC1	26117173	WMHXUEMVJUSJLL-UHFFFAOYSA-N	491.635	2.400	0	40	JEAB	
O=C(NCCN1CCN(C(=O)c2cccc(I)c2)CC1)c1ccco1	26142858	MGTGIGOPVLCJTJ-UHFFFAOYSA-N	453.280	2.072	0	40	JEAB	
COc1cc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(Br)c(C)c3)C2)ccc1OCC(N)=O	32937112	MTTZNWUOUPLQFA-OAHLLOKOSA-N	490.354	2.300	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4[C@@H](c5ccc(N(C)C)cc5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O	40205439	FBHZBLHSTRRTPG-KKAKIBNOSA-N	499.614	2.449	0	40	JEAB	
CC(C)[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nnc2ccccn12	58325303	SHCGGPNCUIYSJB-JOCHJYFZSA-N	471.583	2.196	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccccc1	95100965	DNCJDTJFPHLXOO-DEOSSOPVSA-N	478.549	2.404	0	40	JEAB	
C[C@]12CCC(=O)N1[C@H](C(=O)NCCN1C(=O)S/C(=C/c3ccc4c(c3)OCO4)C1=O)CS2	97986192	RFPSBHYZZFDAJO-AHWPJECOSA-N	475.548	2.022	0	40	JEAB	
CCOc1ccc(N2C(=O)C[C@H](N(O)[C@@H]3CC(=O)N(c4ccc(OCC)cc4)C3=O)C2=O)cc1	101032586	HBVUCCALHQESNX-BGYRXZFFSA-N	467.478	2.139	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223519502	MHNLDEMLZMKRCF-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)s1	223935913	ZUHZVACTHKWFFP-UHFFFAOYSA-N	466.566	2.216	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C	408616955	BRSASOMJTPHQCZ-GOSISDBHSA-N	489.594	2.134	0	40	JEAB	
CCOC(=O)[C@@H]1CN(Cc2ccco2)C[C@@H]2CN(C(=O)Cc3cccc(F)c3F)CCN2C1	585108152	FFIDSOKQCMJPKH-RTBURBONSA-N	461.509	2.308	0	40	JEAB	
CCc1cc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)no1	585286174	NIGMKDGBEPEKQN-HSZRJFAPSA-N	477.945	2.430	0	40	JEAB	
C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CS2	3302801	GVHBLELUCWTPKL-JXFKEZNVSA-N	487.500	2.478	0	40	JEAB	
CCSC(SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	4682992	NFCGRENOZDIGBW-MKXGPGLRSA-N	496.600	2.109	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cc1ccc(N2CCCC2=O)cc1	9366357	FUVGVDJJDJNQNP-FQEVSTJZSA-N	458.584	2.187	0	40	JEAB	
Cc1cccc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)[C@H](C)CS4(=O)=O)cc3)CC2)c1C	11904057	USSBHVGZACSIKB-QGZVFWFLSA-N	477.608	2.127	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](c3ccsc3)N(C)C)CC2)cc1	12982970	FPJSSROBYHGZJQ-LJQANCHMSA-N	452.602	2.076	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1	13959747	AKVIFRFKMDWJMD-RPXHZFJKSA-N	488.516	2.442	0	40	JEAB	
CCOc1ccc(OCCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	14512305	BALWEUQARRWQPZ-UHFFFAOYSA-N	482.537	2.014	0	40	JEAB	
COc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1	15898437	GAMVQNHDBXRQSM-UHFFFAOYSA-N	490.534	2.089	0	40	JEAB	
CC(C)(C)NC(=O)CN(C(=O)c1ccc(CN2CCOCC2)o1)c1ccc2c(c1)OCCO2	19941045	KRCLZFXPYJAJPD-UHFFFAOYSA-N	457.527	2.445	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCCOc3ccccc3Cl)c2)CC1	20978191	PHLQTKMPFQOXGT-UHFFFAOYSA-N	466.943	2.429	0	40	JEAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NCc1ccc(Cl)cc1	22228265	CLWOTQPOPCVGLU-UHFFFAOYSA-N	463.987	2.490	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccccc2)cc1	22933772	FWGPDJOSKYKIPE-UHFFFAOYSA-N	474.627	2.034	0	40	JEAB	
O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1	23247925	NOXZKJXAKOSAPV-NRFANRHFSA-N	489.663	2.017	0	40	JEAB	
O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@H](c1ccccc1)c1ccc(Cl)cc1	23248797	JZYVYTFCFMURJR-RUZDIDTESA-N	471.001	2.022	0	40	JEAB	
COC(=O)c1c(OCC(=O)Nc2ccc(CN3CCOCC3)cc2)cc(=O)n2c1CCCCC2	32810229	IEKIRFQWSNZZPX-UHFFFAOYSA-N	469.538	2.211	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)CC1	32845610	SQQFVYRBUAEHHM-UHFFFAOYSA-N	452.305	2.172	0	40	JEAB	
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C\[C@H](O)C[C@H](O)CC(=O)O	35107904	BPRHUIZQVSMCRT-PZWJTGQCSA-N	481.546	2.402	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)NN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)c(F)c1	35269348	SDIJIHALTCXKCZ-SANMLTNESA-N	495.555	2.125	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccc4oc(=O)ccc4c3)CC2=O)cc1	36364980	BTBNRJASLBUJBI-OAHLLOKOSA-N	455.492	2.035	0	40	JEAB	
CCCOc1c(Br)cc(C(=O)N2CCC[C@@H]([C@H]3NC(=O)NC3=O)C2)cc1OC	40158536	VPNWNRKABXHYEP-IAQYHMDHSA-N	454.321	2.307	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(C)n[nH]3)C2)cc1Cl	222604527	UHBPTJSZOQABSK-CQSZACIVSA-N	488.035	2.474	0	40	JEAB	
CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)ccc21	225099767	ZBZNFEKWJNZCJL-UHFFFAOYSA-N	452.533	2.474	0	40	JEAB	
S=C(NCCN1CCOCC1)Nc1nc(Sc2ncccn2)cc(N2CCCCC2)n1	225903648	GFOKHWWFBUJJOF-UHFFFAOYSA-N	460.633	2.027	0	40	JEAB	
CCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1cc(F)ccc1OC	226070084	HQQJLCMCJGBLRA-UHFFFAOYSA-N	487.575	2.042	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CN2CCC3(CC2)CCC(C)(C)N(S(C)(=O)=O)C3)cc1	257344247	ZWGJBEHQHSUOML-UHFFFAOYSA-N	450.605	2.500	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OC(C)C	408590814	ICCAXNUGBIDOKW-WUXMJOGZSA-N	474.251	2.454	0	40	JEAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cn2ccnc2)CC(=O)N1	643557074	VWKITBMKAJQCEP-IBGZPJMESA-N	490.004	2.499	0	40	JEAB	
Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3nnc(-c4ccccc4O)o3)CCOCC2)o1	1547138259	DJXJTNPLGYOBER-UHFFFAOYSA-N	455.467	2.207	0	40	JEAB	biogenic
COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1	1321393	GIWFSOJYVDLDHL-FQEVSTJZSA-N	493.516	2.493	0	40	JEAB	biogenic
CN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@H]12	8636420	NDPJXIMXHODCNM-WAPOTWQKSA-N	495.523	2.417	0	40	JEAB	biogenic,in-vitro
O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@H]1CCS(=O)(=O)C1	8706633	UUKRNDNPPCAVLA-AWEZNQCLSA-N	466.537	2.022	0	40	JEAB	
CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1	8816497	JNFAYVYPJITJKN-KRWDZBQOSA-N	475.567	2.392	0	40	JEAB	
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	9463759	OCXCEXWZKPDGCH-NRFANRHFSA-N	495.548	2.057	0	40	JEAB	
O=C(O)c1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)ccc1F	9672373	MUXFFICAUAZQDK-UHFFFAOYSA-N	454.457	2.396	0	40	JEAB	
O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1	12391349	ASGVKQSOPLTQFE-UHFFFAOYSA-N	459.915	2.433	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1	13010623	PFNGMXQLANQETA-JOCHJYFZSA-N	479.574	2.083	0	40	JEAB	
Cc1nn(CC(=O)NCCNC(=O)c2nc(C3CCCCC3)no2)c(C)c1Br	15082232	YMYQLTUGPQQRLW-UHFFFAOYSA-N	453.341	2.239	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2nn(-c3ccccc3C)c(=O)cc2OC)c1	15881272	QCAWBQYOUOOGDW-UHFFFAOYSA-N	451.435	2.375	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCN(Cc2ccccc2)CC1	16187615	XXAJRUPVHPDEFW-UHFFFAOYSA-N	451.976	2.314	0	40	JEAB	
COc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	16516487	LZLVEZYIDKFMNS-UHFFFAOYSA-N	454.932	2.178	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1OC	20809815	HNIZYHIULOHQID-SJORKVTESA-N	479.574	2.415	0	40	JEAB	
NC(=O)CSc1nnc(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)s1	22068559	YJFIHUKWBGSNBD-UHFFFAOYSA-N	451.599	2.085	0	40	JEAB	
O=C(COC(=O)c1ccc(CN2CCOCC2)cc1)NC(=O)NC12CC3CC(CC(C3)C1)C2	22357390	HUSZFMSPJODGON-UHFFFAOYSA-N	455.555	2.470	0	40	JEAB	
COc1ccc(OC)c(CN2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)c1	22798758	JUGGDMSBCQQIOR-UHFFFAOYSA-N	452.555	2.352	0	40	JEAB	
COc1cc(C(=O)NCC(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc(OC)c1OC	23100772	URVORSRSAQVJNP-UHFFFAOYSA-N	497.470	2.393	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)cc1	23873042	ISVAFEXLVNBAHQ-QFIPXVFZSA-N	458.540	2.219	0	40	JEAB	
C[C@@H]1C[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C(=O)O1	32736367	HHPLHILYXKSQCW-FOIQADDNSA-N	462.499	2.197	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nnnn2C2CCCC2)CC1	35310592	MWRCUIIKGQIJTF-UHFFFAOYSA-N	457.604	2.226	0	40	JEAB	
C[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(Cc2nc(-c3ccsc3)no2)CC1	40051112	VDIDRVRCHSRCBN-LEHPZIBWSA-N	487.607	2.421	0	40	JEAB	
COc1cccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)c1	97943500	JMZHDIQKXQPULT-QFIPXVFZSA-N	479.512	2.224	0	40	JEAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C)C(=O)O)CC1	100773110	AAMBWUDHMWGQJO-WCVJEAGWSA-N	459.609	2.145	0	40	JEAB	
COc1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)s2)cc1	222566144	JIDALRIZYRFJOO-UHFFFAOYSA-N	473.580	2.402	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223787793	FFLCWIFNPQDKTA-HNNXBMFYSA-N	453.511	2.284	0	40	JEAB	
S=C(NCCN1CCOCC1)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1	225903289	UMKNBHLMGLUGHM-UHFFFAOYSA-N	453.616	2.216	0	40	JEAB	
COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)C1	408614711	GSIRMNMWEKFFQN-KRWDZBQOSA-N	455.511	2.218	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1	409232976	JHXSHOBMEQEOKK-UHFFFAOYSA-N	487.603	2.426	0	40	JEAB	
COc1ccc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cn1	585283413	FDORSQKIXJGFFF-XMMPIXPASA-N	489.956	2.283	0	40	JEAB	
Cc1noc(C)c1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@H](C)NC(=O)C1	643559435	WOXBUAZTAQTNNU-ZDUSSCGKSA-N	462.934	2.494	0	40	JEAB	
CC(C)[C@@H](N)C(=O)N1CCC2(CCCCNC(=O)c3ccccc3OC[C@@H](C)NC2=O)CC1	643560735	FWBXXCAUXGRULQ-WIYYLYMNSA-N	458.603	2.076	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)cc1OC	1775968640	IQCPDFAQGYVNGA-FQEVSTJZSA-N	460.508	2.349	0	40	JEAB	
CN(Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@]1(O)CCN(c2cc(N(C)C)ncn2)C1	2037921684	OUZUABFQEIPRHK-AREMUKBSSA-N	482.629	2.007	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)NCc1ccc2c(c1)OCO2	3358513	LCHIJBFVUITEKH-OAHLLOKOSA-N	486.502	2.349	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1	4399734	YKODVZBWEYPGDY-SFHVURJKSA-N	471.539	2.185	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCCCCC1)OCO3	8617351	OGDDSGHWIILRTD-IERDGZPVSA-N	452.515	2.388	0	40	JEAB	
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	9126360	CKABAZOXEUTELD-OAQYLSRUSA-N	460.552	2.002	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1	9441468	APKIXOMUDPNSIW-QHCPKHFHSA-N	470.551	2.049	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccco1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9492815	VGYHNUFQORRADV-ZZXKWVIFSA-N	454.888	2.149	0	40	JEAB	
COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@@](C)(c4cccc(-n5cnnn5)c4)C3=O)ccc2c1	9501353	LMGATRGLVAOMRU-SANMLTNESA-N	499.531	2.250	0	40	JEAB	
COc1cc(/C=C/C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc2c1OCCO2	9580810	GKZOFCYGYZMSRC-WMWRJIBUSA-N	466.490	2.133	0	40	JEAB	
O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9670467	ZRXZEWGUECXTTQ-GOSISDBHSA-N	463.987	2.365	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCN(c2ccc(F)cc2)CC1	9694086	KKRITSZWMXMMTO-LJQANCHMSA-N	477.587	2.482	0	40	JEAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCc1ccco1	9749892	LUWQFSMCSXGOGS-QGZVFWFLSA-N	451.520	2.093	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(C)n1Cc1ccco1	9885602	JIWBHJBSUZLLGE-DEOSSOPVSA-N	473.493	2.372	0	40	JEAB	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccccc2CN2CCCCC2)c1	9931976	IGPHJCPVVRSJCA-UHFFFAOYSA-N	472.611	2.087	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cccnc3Cl)CC2)c(C)c1	10801598	AUGSLKHDGQLKQE-UHFFFAOYSA-N	451.932	2.042	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1	11217210	LRMWFOJONBRNCH-UHFFFAOYSA-N	451.483	2.332	0	40	JEAB	
C[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1	11964130	KVMAPWNZJBUBQR-SFHVURJKSA-N	467.551	2.394	0	40	JEAB	
O=C(CN1C(=O)CCOc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	12873655	YCKOXXWEVMKKQG-UHFFFAOYSA-N	483.590	2.214	0	40	JEAB	
O=C(N1CCOCC1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1	13083190	YUVYXSZMWBYYLJ-UHFFFAOYSA-N	457.922	2.260	0	40	JEAB	
Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c2c(C)nn(C)c2n1	14169878	POWRVAYFDRPBKQ-UHFFFAOYSA-N	453.568	2.221	0	40	JEAB	
COc1ccc(Br)cc1-c1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cs1	16056380	RMOBMHLWQBFSGH-UHFFFAOYSA-N	462.329	2.377	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)Cn3cnc4c(oc5ccccc54)c3=O)ccc21	17152731	WVKNOQOWUDJYMG-UHFFFAOYSA-N	495.513	2.281	0	40	JEAB	
CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	20031017	AZAXNWQTRRYDMC-UHFFFAOYSA-N	479.624	2.107	0	40	JEAB	
O=C(CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)N1CCc2sccc2C1	23564230	FRZPNDMKWFZPCQ-UHFFFAOYSA-N	455.565	2.431	0	40	JEAB	
CC1CCN(S(=O)(=O)c2cc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)ccc2Br)CC1	32970996	VWQCZDHKXFLZHE-SFHVURJKSA-N	493.445	2.177	0	40	JEAB	
O=C1CO[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@@H](CO)N1Cc1cccnc1	72321225	GIXYWXJDBAGMFG-FYYLOGMGSA-N	453.520	2.343	0	40	JEAB	biogenic,in-vitro
COc1ccccc1-c1ccc(=O)n(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n1	72400655	LIGBJOZXHAISEA-SFHVURJKSA-N	453.520	2.139	0	40	JEAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)C2=O)cc1	96551255	VRTHBOOJIVPHJB-AAUFVAEBSA-N	485.562	2.413	0	40	JEAB	
O=C(NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1)[C@@H]1Cc2ccccc2CN1	101375649	JCCHNSQJGGOCAS-QEFHDYNCSA-N	463.578	2.436	0	40	JEAB	
O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)NCc1ccc(S(=O)(=O)N2CCOCC2)s1	102590207	GZOUROARABORDM-AJHHTPGJSA-N	454.614	2.107	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222954249	UAMOFGZZSSRHDE-INIZCTEOSA-N	495.573	2.162	0	40	JEAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(C(=O)NC)c3)n2)cc1	223597963	SXVODFYRMKMRSF-UHFFFAOYSA-N	460.512	2.324	0	40	JEAB	
CC(C)Oc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1	224569013	YPOIYAHGUMYYPK-UHFFFAOYSA-N	475.611	2.388	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)CC1	225009006	DKAXIMHDKCYYFG-UHFFFAOYSA-N	479.002	2.365	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225695510	GIRKGAYSVSXZCY-IBGZPJMESA-N	492.617	2.423	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(Br)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	230081339	DEUGTRLOTZMRAC-UXHICEINSA-N	495.395	2.351	0	40	JEAB	
COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	263584827	BHXXJNAYAGRHOP-LSDHHAIUSA-N	480.521	2.191	0	40	JEAB	biogenic
CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)on3)CC2=O)cc1	408665243	RCTFHMXMCXMSEC-KRWDZBQOSA-N	457.483	2.865	0	40	JEAB	
C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCc1ccc(S(=O)(=O)N2CCCC2)cc1	524733713	IZAMZTOEAQWDNN-HOKHCIIBSA-N	483.590	2.240	0	40	JEAB	
CC(=O)NC1CCN(C[C@]2(O)CCN(Cc3cccc(OCCN4CCCCC4)c3)C2)CC1	585271625	GJTTUIOVCOFFBR-AREMUKBSSA-N	458.647	2.089	0	40	JEAB	
NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)CC1	620551658	DHIKVOONPYIATR-VGOFRKELSA-N	457.525	2.345	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)CC1	656020	INDOZRYAYWFVJR-UHFFFAOYSA-N	491.566	2.200	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6904934	DETORQXMWXQCRL-LJQANCHMSA-N	485.541	2.110	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1cccs1	8451575	AVOFBARHBVLECK-XMJIKXADSA-N	485.587	2.289	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)CC1	8824686	DKVNHLFZPODMJY-UHFFFAOYSA-N	470.404	2.054	0	40	JEAB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	8861473	WVBNAODRKHVULM-WMZHIEFXSA-N	473.526	2.203	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)cc1S(=O)(=O)N1CCCCCC1	9671322	DPKZGPLZYBWDGK-UHFFFAOYSA-N	498.565	2.331	0	40	JEAB	
CCOC(=O)c1c(NC(=O)c2ccccc2S(C)(=O)=O)sc2c1CCN(C(C)=O)C2	9712677	OZXRLOHBKHUDGF-UHFFFAOYSA-N	450.538	2.485	0	40	JEAB	
COCCn1c(=O)c2c(nc3n(-c4cc(OC)ccc4OC)c(-c4ccccc4)cn23)n(C)c1=O	9713450	LVGRVRWYLMMLOL-UHFFFAOYSA-N	475.505	2.469	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)C2=O	9766592	WVWNILPOTATNFF-UHFFFAOYSA-N	462.572	2.397	0	40	JEAB	
CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](C)C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12	11866974	TUQRAKNQXONODX-XOVJRCOKSA-N	456.539	2.393	0	40	JEAB	
CC(C)(C)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	12527671	WXUDAAZMZCFXPD-UHFFFAOYSA-N	452.573	2.470	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NNS(=O)(=O)c2ccc(Br)cc2)nc1	12554565	ZUWAJWNMJYQJGH-UHFFFAOYSA-N	463.379	2.180	0	40	JEAB	
O=C(Cc1csc(-c2ccccn2)n1)NCc1ccccc1CS(=O)(=O)N1CCOCC1	12627024	INEGHHQLGBGLKO-UHFFFAOYSA-N	472.592	2.226	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2ncccn2)CC1	13028816	PUWLKQWOSUKTDM-UHFFFAOYSA-N	457.600	2.323	0	40	JEAB	
Cc1cccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C	13141922	ULKNDEMMLHSIBH-UHFFFAOYSA-N	450.488	2.259	0	40	JEAB	
O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F)NCCc1ccc(F)cc1	14182897	BBKDWRGBFGIUCJ-GOSISDBHSA-N	452.479	2.020	0	40	JEAB	
O=C([C@H]1CN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)c2ccccc2O1)N1CCOCC1	14242375	FLCLLOFZEQQJKO-HXUWFJFHSA-N	471.897	2.291	0	40	JEAB	
CC[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(=O)Nc1cc(C)on1	14246365	JGIYDBYCDTUQPK-SFHVURJKSA-N	465.528	2.353	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCN(C)CC2)cc1	19222055	SWUIHDGYJDQGDB-HSZRJFAPSA-N	459.554	2.217	0	40	JEAB	
COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1S(=O)(=O)N1CCCCC1	20033253	YRVFLGZKMBWDFI-UHFFFAOYSA-N	495.623	2.050	0	40	JEAB	
C[C@@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)C[C@@H](C)O1	20235299	OSLVPGRJJBQZLL-CHWSQXEVSA-N	466.369	2.398	0	40	JEAB	
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1	22232275	OEXKGVSHFBAKGD-UHFFFAOYSA-N	479.986	2.409	0	40	JEAB	
CCCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1	22851538	ATWIJFJPMJHASD-NRFANRHFSA-N	470.545	2.450	0	40	JEAB	
Cc1ccc(C(=O)N[C@H](C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C(C)C)cc1	24763541	IQGSSJYRPZARJV-QHCPKHFHSA-N	487.622	2.228	0	40	JEAB	
COc1ccc(CN2CCN(S(=O)(=O)c3c(C)nn(C(F)F)c3C)CC2)c(OC)c1OC	36614833	HMLQZWUESDEDGD-UHFFFAOYSA-N	474.530	2.427	0	40	JEAB	
O=C(CSc1nnc(N2CCN(C(=O)COc3ccccc3)CC2)s1)NCc1ccco1	36705337	KLLNAOYTGZTYBE-UHFFFAOYSA-N	473.580	2.267	0	40	JEAB	
CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	67189975	QRNGYWRXAAIYIX-SFHVURJKSA-N	480.550	2.299	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CSc2ncnc3nc(N4CCOCC4)sc23)CC1	67219704	FNAQDZBGTXLDRI-UHFFFAOYSA-N	486.623	2.372	0	40	JEAB	
CCOc1ccc2oc(=O)c(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2c1	95470718	FUONMMVWZFKZLV-UHFFFAOYSA-N	458.492	2.465	0	40	JEAB	
CCOC(=O)C1=C(CN(C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@@H]1c1ccco1	96126359	QCDZVGBLGKRGQX-JOCHJYFZSA-N	454.527	2.419	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)sc(C)c1CC	103060858	WNYWGNUZWBOEIO-DSIZOQBWSA-N	474.535	2.084	0	40	JEAB	
CC[C@]1(C)NC(=O)N(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)C1=O	103360307	FYLKNRCPOPYJPL-REWPJTCUSA-N	472.567	2.465	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222797421	MPVWXQGSZLDJHS-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)Cc1ccccc1Cl	224754642	AYFXSQKQIYVESL-UHFFFAOYSA-N	466.003	2.250	0	40	JEAB	
Cc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(C(F)(F)F)cc4)C3)C2=O)o1	225398404	FBAJQWVZIPORJV-MJGOQNOKSA-N	463.456	2.165	0	40	JEAB	biogenic,in-vitro
CCOC(=O)CNC(=O)CN1CCC2(CCCCc3ccccc3OCCN(CC)C2=O)CC1	643555027	GWJLZZFCOBGGNH-UHFFFAOYSA-N	473.614	2.402	0	40	JEAB	
Nc1ccc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)cn1	643575020	JEBBOMKUHAQUQA-UHFFFAOYSA-N	452.555	2.584	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N3)cc1	1838288	MQEXJRUQEBFZLY-QFIPXVFZSA-N	472.423	2.293	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC[C@@H](c3nnc(S)n3-c3cnn(Cc4ccccc4)c3)C2)cn1	2809757	ULPMSKXXKGTFLL-QGZVFWFLSA-N	484.611	2.103	0	40	JEAB	
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(I)c1	3271660	PTHNRVZAQGWQDF-UHFFFAOYSA-N	468.247	2.026	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(F)cc1Cl	3317759	RWFMXGNJMUIJEJ-UHFFFAOYSA-N	474.869	2.435	0	40	JEAB	
O=C(c1cccnc1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccccc3)c(=O)n1C2	3841406	ZGKCIELAKUWXAI-FUHWJXTLSA-N	450.520	2.304	0	40	JEAB	biogenic,in-vitro
Cc1cccn2c(=O)cc(CNc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)nc12	9056843	SSWDPFAORQEWIX-UHFFFAOYSA-N	483.594	2.236	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1ccccn1	9303986	GWHLUWGIUZWDGF-HKUYNNGSSA-N	476.624	2.359	0	40	JEAB	
O=C(CSc1nnnn1Cc1cccs1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9534943	PVTSNTZNHKFKDK-INIZCTEOSA-N	463.610	2.091	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(=O)[nH]c1=O	12195042	NCBWAWWWFBJIHC-UHFFFAOYSA-N	478.962	2.111	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O	12602077	MZSNXKMRAIJGFV-UHFFFAOYSA-N	468.819	2.459	0	40	JEAB	
Cc1cc(C)n2c(CNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nnc2n1	12773551	BHGSGNGRRAMWJP-UHFFFAOYSA-N	476.562	2.418	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(C(=O)c2ccco2)CC1	12936350	LLZYXYIXAJZBCU-JXMROGBWSA-N	469.519	2.349	0	40	JEAB	
COCCN(C(=O)CN[C@@H](C)c1ccc2ccccc2c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	13069048	BNLJDOGMIMVSFX-KRWDZBQOSA-N	467.570	2.258	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)CC1	15858241	DLVXVLVEWRVEDG-UHFFFAOYSA-N	463.943	2.378	0	40	JEAB	
COc1ccc(CNC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)cc1	16842503	QWCAGYYBYRGNPO-UHFFFAOYSA-N	450.567	2.370	0	40	JEAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1	22229432	YPDRRZIXEBEEOI-UHFFFAOYSA-N	486.377	2.312	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2cccc(C)c2)cc1	22829502	KDBOCUQLAXOGCF-UHFFFAOYSA-N	458.628	2.252	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2nc3ccccc3s2)CC1	23995326	CDLQLWLJNUWPAH-UHFFFAOYSA-N	462.572	2.448	0	40	JEAB	
O=C(NCc1ccccc1)NC1(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)CCCC1	24778562	QZLIUPOJGCZJQR-UHFFFAOYSA-N	474.569	2.123	0	40	JEAB	
COc1ccccc1NC(=O)CCSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C	32871102	XXFNZLGGFCJVDW-UHFFFAOYSA-N	457.556	2.454	0	40	JEAB	
CNC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	32903288	RXNLHNNWQARGHX-UHFFFAOYSA-N	476.555	2.495	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccccc1	32905094	CIXNXFDRGNWVTJ-TZIWHRDSSA-N	454.552	2.397	0	40	JEAB	
CC1CCN(C(=O)[C@@H](C)OC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc3nsnc23)CC1	32910229	MQEVATNFMBWUOM-NVXWUHKLSA-N	480.612	2.425	0	40	JEAB	
O=C(CCn1nnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1	40116116	FJIPXZJWCNDOJV-UHFFFAOYSA-N	481.509	2.438	0	40	JEAB	
COC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccccc1)C(C)C	57599291	DXQAJVWELUIFSB-YMPZKCBVSA-N	464.566	2.079	0	40	JEAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)N4CCN(CC)CC4)ccc3OCC)nc12	65742685	BNQTXDVBJLRWNB-UHFFFAOYSA-N	452.559	2.453	0	40	JEAB	in-vitro
C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C	100827354	VUQOZNKUHJDTQB-JYJNAYRXSA-N	455.511	2.247	0	40	JEAB	
COC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n12	100870474	YHPOWOCIAFVYGS-KZELHOSLSA-N	472.469	2.460	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1ccc(F)cc1	101513185	GVSMYNBNAFLSBJ-NRFANRHFSA-N	476.386	2.058	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	102636319	KLJHGYYTJRIGKN-KDURUIRLSA-N	459.568	2.449	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223788159	LUUDRJZKWZOZKQ-KRWDZBQOSA-N	479.574	2.462	0	40	JEAB	
CCOc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1	224550443	CQYGDWNFGQBXSP-IBGZPJMESA-N	475.611	2.388	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2ncn[nH]2)cc1	225999486	FHQKMIHIKWLKQQ-UHFFFAOYSA-N	459.597	2.255	0	40	JEAB	
CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)C[C@@H](O)[C@@H](N)Cc1ccccc1)N1CCCNC1=O	255995348	PSXHIAOZPOGORP-ZFFYZDHPSA-N	466.626	2.475	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)c3ccncc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	257285570	PHUUJANDRIFIHS-SIVATIIPSA-N	453.583	2.349	0	40	JEAB	
O=C(N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2cccnc12)C(Cl)(Cl)Cl	575426444	TWOBKALMDOTITE-LLVKDONJSA-N	471.771	2.309	0	40	JEAB	
COc1c2c(c(Br)c3c1[C@@H](CC(=O)NCCN1CCCC1)N(C)CC3)OCO2	1547138381	KJQYWZKRAUILBQ-CQSZACIVSA-N	454.365	2.318	0	40	JEAB	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3[C@@H]3CCS(=O)(=O)C3)C(=O)[C@]12C	1547208866	REZKQFDDPSZWCC-VERVWZFWSA-N	458.492	2.361	0	40	JEAB	biogenic
Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1	1876857	HKMDCJNDDYUZQF-FQEVSTJZSA-N	462.359	2.113	0	40	JEAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1	2636756	RQPJBTONBURBMQ-SJCJKPOMSA-N	451.888	2.161	0	40	JEAB	
CCn1c(=O)c(C(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2)c(N)n(Cc2ccccc2)c1=O	3586478	FMQGRYKLNHHJNF-UHFFFAOYSA-N	483.956	2.067	0	40	JEAB	
CC(C)OCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1	3766877	FPUQTKUHJUPWBM-UHFFFAOYSA-N	464.364	2.472	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1	4294979	KWEFYHLMQCAPSI-GQGLESIBSA-N	471.620	2.444	0	40	JEAB	
CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Cc1ccccc1N1CCOCC1	8721225	MXKYWXACXHLDNY-UHFFFAOYSA-N	466.582	2.028	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1	8734755	BIBHGUKCQDCFEJ-GHTZIAJQSA-N	499.699	2.326	0	40	JEAB	
CC1(C)CCc2c(cc(OCC(=O)N[C@@H]3CCS(=O)(=O)C3)c3c4c(c(=O)oc23)CCC4)O1	8765477	ADDXWOZXUPWGTB-CYBMUJFWSA-N	461.536	2.067	0	40	JEAB	biogenic
Cc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1S(=O)(=O)NCc1ccccc1	9124947	ICNCJUYJNYCHHK-UHFFFAOYSA-N	464.503	2.393	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C4CC4)s3)n2C)cc1	9426891	QCQRGWZHOFEXNQ-UHFFFAOYSA-N	459.557	2.213	0	40	JEAB	
COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	9462486	SFUXRYWDCKFDTM-CABCVRRESA-N	450.495	2.183	0	40	JEAB	biogenic
CCCCn1c(CN2C(=O)c3ccccc3S2(=O)=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	9723414	WNHFITHXXMYQJK-UHFFFAOYSA-N	493.545	2.079	0	40	JEAB	
Cc1ccc(OC[C@@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10386149	URPUANMVPUJBPG-FQEVSTJZSA-N	477.565	2.127	0	40	JEAB	
O=C(/C=C/c1ccc2c(c1)OCCCO2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12734343	SWBVJMURZBPSMA-WCYCAPIHSA-N	450.491	2.372	0	40	JEAB	
O=C(COc1cccc(Br)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	12762623	KTVXYRCFQFYGJJ-UHFFFAOYSA-N	463.357	2.242	0	40	JEAB	
COc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc(OC)c1OC	12808383	KLGOXJHFCZKZTE-DEOSSOPVSA-N	485.493	2.279	0	40	JEAB	
COc1ccccc1CNC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@]13C)O2	12897260	GXTNLTSNZKIODT-YCINUXDISA-N	462.502	2.412	0	40	JEAB	
O=C(Cc1ccc(-n2cnnn2)cc1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O	12973557	SWKQNTFQJULBQZ-PDGQHHTCSA-N	452.471	2.197	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O	13128871	MRFJVKWEOGNYBV-MGPUTAFESA-N	454.618	2.149	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)C(C)C)cc1	13502880	QSLQHJPWIIPNQO-NZQKXSOJSA-N	479.643	2.364	0	40	JEAB	
CC(C)CN(C(=O)CN1CCn2cccc2[C@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	15416971	IMBMYXATPXLPFH-GOSISDBHSA-N	464.570	2.034	0	40	JEAB	
Cc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)CCNC(=O)CCC(=O)c1cccs1	16368436	JQGQAACMFJKPLC-UHFFFAOYSA-N	493.969	2.477	0	40	JEAB	
COc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(C)c2)cc1	17135576	UTZVHEFQQSHRDJ-UHFFFAOYSA-N	478.534	2.283	0	40	JEAB	
CCCCn1nnnc1CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1	19297408	NAKAXOHQQKSVMK-UHFFFAOYSA-N	499.622	2.366	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1OC	20005227	MXSYBGUVXCSOQK-FQEVSTJZSA-N	455.536	2.305	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)C(=O)Nc1ncccn1	32878916	FAHDMXFJARIEIN-CYBMUJFWSA-N	451.464	2.222	0	40	JEAB	
COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OC	33534531	XEBFXFGEIPATGS-AUUUKSDWSA-N	478.954	2.431	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@H]1CCN(CC(F)(F)F)C1	58167804	UHPOPYYHACIXAE-GDBMZVCRSA-N	453.552	2.087	0	40	JEAB	
CC[C@@]1(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)NC4CC4)c3)cc2)CCC(=O)NC1=O	62625777	VQQLNSNGSJJERR-DEOSSOPVSA-N	485.562	2.473	0	40	JEAB	
CC(C)(C)NC(=O)[C@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]12O3	100431156	AHRVUJMZKAJYSS-TVTNESDISA-N	467.566	2.260	0	40	JEAB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	108997603	IJJOVNVLLXIYTQ-UHFFFAOYSA-N	481.596	2.271	0	40	JEAB	
COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223400530	CMAQVLRIXZQRQL-NRFANRHFSA-N	482.002	2.064	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224041443	MWVSVWKAQHIBFD-KRWDZBQOSA-N	494.589	2.001	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224539997	XVRBGYRDOIJWPM-QFIPXVFZSA-N	490.626	2.252	0	40	JEAB	
CN([C@@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)Cc1ccccc1	257241754	HZMGMQLGMSFDQQ-JOCHJYFZSA-N	459.616	2.130	0	40	JEAB	
O=C(c1ccc(-c2cncnc2)nc1)N1CCN(Cc2ccccc2)C[C@](O)(Cn2cccn2)C1	257284840	PENLSKUHRHOVAG-AREMUKBSSA-N	469.549	2.124	0	40	JEAB	
O[C@]1(COc2ccc(F)cc2)COCCN(Cc2ccc(OCCN3CCOCC3)cc2)C1	585274499	ZCZJKZQKONYDCM-VWLOTQADSA-N	460.546	2.179	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)cc1	3007290	YUMKLTVQHYHLTA-UHFFFAOYSA-N	478.596	2.034	0	40	JEAB	
CC(=O)O[C@@H]([C@H](O)C(SCc1ccccc1)SCc1ccccc1)[C@@H](O)[C@H](O)CO	4721299	WXNPKRCDFFIIGT-IVAOSVALSA-N	452.594	2.186	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@H](C)[C@H]24)cc1	8764298	DHDLGDJICXZNAK-BULPJCBDSA-N	462.502	2.405	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1	9256429	DLXRXTHVOCZTSU-FQEVSTJZSA-N	473.551	2.448	0	40	JEAB	
CC(=O)NCCC(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C	9396892	VMXVKTPBSVAWDC-UHFFFAOYSA-N	452.511	2.144	0	40	JEAB	
Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	9403050	HHYQTYIUMYVQDO-HHXXYDBFSA-N	452.573	2.114	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c1	9562509	FNCXFWVQILNYNQ-KSFYIVLOSA-N	464.588	2.465	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)CC1	10096770	GRKDURDFQJCXCF-UHFFFAOYSA-N	476.599	2.242	0	40	JEAB	
Nc1ccc(Cl)cc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	12528967	KZAQGLWBPZLNQF-UHFFFAOYSA-N	488.349	2.392	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(NC(C)=O)cc3)CC2)cc1	12984866	IKIUVVGNLICKLL-UHFFFAOYSA-N	460.556	2.260	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)CC1	13145955	NBKDIRZKRUGYJQ-VQIMIIECSA-N	480.583	2.112	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)c2cccc(F)c2)cc1	13502972	XVHOBUNTYYBNDL-UHFFFAOYSA-N	459.499	2.355	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)c2ccccc2C)cc1	13503047	DJMGNXKNJMTXBE-UHFFFAOYSA-N	471.535	2.225	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c(OC)c1	14242919	CVDMOZBYIYZFLF-ZBFHGGJFSA-N	470.478	2.034	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	16009837	CGJBTXKHANZNPI-SAQZZPNQSA-N	487.343	2.492	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NCc1ccc2c(c1)OCCO2	17858849	YQMHEQQYKPQIMA-UHFFFAOYSA-N	455.330	2.205	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	19529665	MLZOYLOGDLFLQP-UWHHFBIGSA-N	468.506	2.484	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(OC)cc1OC	19817924	CZGHARDJSDWURK-FCHUYYIVSA-N	484.528	2.371	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1	22321728	KZCUBKRYFLUMPX-CQSZACIVSA-N	484.600	2.182	0	40	JEAB	
O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	23718619	SJQAEMFAXMNANH-UHFFFAOYSA-N	468.963	2.027	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3cc(C)cc(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	31773641	VRBSLLWMLZVHLS-LEWJYISDSA-N	458.580	2.378	0	40	JEAB	
CCOC(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C1	32764365	LFHIYNIGOAVLNG-CQSZACIVSA-N	459.952	2.168	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc(Cl)cc4)c(=O)c3s2)C1	33141260	JFRXBMVNQMKIGA-HNNXBMFYSA-N	489.001	2.175	0	40	JEAB	
Cc1nnc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)s1	37866271	AEFDHGJQUSAVJD-UHFFFAOYSA-N	457.585	2.022	0	40	JEAB	
CC(=O)N1c2ccc(S(=O)(=O)NC[C@H](c3cccs3)N3CCN(C)CC3)cc2C[C@@H]1C	40034473	AXZMGTOWKZGAHK-HRAATJIYSA-N	462.641	2.313	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)N1CCCC1	78477944	TVGJRELEMZWTIT-UHFFFAOYSA-N	450.786	2.031	0	40	JEAB	
Cc1ccc(C2=NN(C(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)[C@@H](c3ccco3)C2)cc1	95544175	MSUZBTVJLNNAKQ-RBBKRZOGSA-N	470.595	2.070	0	40	JEAB	
CCc1nn2c(=O)cc(CSc3nnc(NC(=O)COc4ccccc4F)s3)nc2[nH]1	102621421	XDHANUIYKNQKNP-UHFFFAOYSA-N	461.504	2.280	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	222739664	OZLCPICQRYFXQQ-INIZCTEOSA-N	451.976	2.265	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222953583	MPSMZIOXOMEVMJ-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
CSc1nnc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)s1	223323362	CCJFNQJQWJBCQN-UHFFFAOYSA-N	484.366	2.269	0	40	JEAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225149399	VERWIDXQJGBLOL-FQEVSTJZSA-N	471.579	2.473	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1	225718657	YMAMVPZPZDOLHL-UHFFFAOYSA-N	458.492	2.360	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1	253487184	GKJAFZSRTUSKNQ-MVWVFHAYSA-N	459.458	2.063	0	40	JEAB	
COc1ccc(CNC(=O)CNC(=O)C[C@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)cc1	524729604	AFRNJRFLAQXNMQ-LJQANCHMSA-N	496.516	2.331	0	40	JEAB	biogenic
Cc1ccccc1CC(=O)N1CCC2(CC1)CNC(=O)COc1ccccc1C[C@H](O)[C@H](O)C2	643566503	RMKYNVAXLPTOGR-XZOQPEGZSA-N	466.578	2.010	0	40	JEAB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@H](CNC(=O)Cc1noc3ccccc13)OC2	1565556350	RVHQFILRCWOALU-QGZVFWFLSA-N	459.506	2.292	0	40	JEAB	
COc1cccc(CCNC(=O)CCCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1OC	2093912	RQIHZAXVZLGPDJ-AZUAARDMSA-N	467.566	2.340	0	40	JEAB	biogenic
O=C1N/C(=C/c2ccc(/C=C3/NC(=O)N(CN4CCCCC4)C3=O)cc2)C(=O)N1CN1CCCCC1	5854815	YIORACBSJZCMDM-YHARCJFQSA-N	492.580	2.359	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)CC1	8774334	BQELNYOZUPTDHM-CQSZACIVSA-N	458.544	2.150	0	40	JEAB	
COCCN(C(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O)[C@H]1CCS(=O)(=O)C1	9155604	IQDUCQHJXJMTMQ-KRWDZBQOSA-N	475.592	2.096	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc(C)c3)n2C)cc1	9306176	PPIGEVVLBOEJIN-GOSISDBHSA-N	455.540	2.326	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	9413266	LCHHCBZGDQLXFY-UHFFFAOYSA-N	485.543	2.295	0	40	JEAB	
O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(C(=O)c2cccs2)CC1	9666331	IMBCEKWEEUYANX-UHFFFAOYSA-N	462.535	2.088	0	40	JEAB	
COc1ccccc1NC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC	9972780	HZQYEQQLSANVQA-UHFFFAOYSA-N	459.842	2.124	0	40	JEAB	
CCOCc1c(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)oc2ccccc12	11243168	GMJWRIAUAKPZAI-UHFFFAOYSA-N	491.500	2.500	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1	12525620	HVLHOKUVEKOZPN-NRFANRHFSA-N	463.563	2.487	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1	12772631	JUIZDLHJJDMLSB-XMMPIXPASA-N	467.478	2.430	0	40	JEAB	
C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	13163982	QJPUQWOZZHQYIV-AAGJOFLKSA-N	488.635	2.281	0	40	JEAB	
Cc1ccc(CNC(=O)Cn2c(=O)n(CC(=O)NCc3cccs3)c(=O)c3sccc32)cc1	13606967	SEKZGAWYNZIGLM-UHFFFAOYSA-N	482.587	2.227	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cc(Cl)c2c(c1)OCCCO2	14068004	GLLXEVMLPPCVQF-UHFFFAOYSA-N	496.969	2.461	0	40	JEAB	
C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	14069818	KOZWGEWWISZXHH-HOCLYGCPSA-N	461.569	2.108	0	40	JEAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1	14199179	UYYUHDBMDGAHKZ-UHFFFAOYSA-N	450.369	2.127	0	40	JEAB	
COCCN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@H]1CCS(=O)(=O)C1	14240935	BAAVFAQTMXLZIB-AWEZNQCLSA-N	456.615	2.096	0	40	JEAB	
CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)COC)cc2)c2ccccc2c1=O	15689105	WLSKWHGFPPQJPY-HNNXBMFYSA-N	458.540	2.372	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)CC1	17860134	BPVYOBXSDBFPHX-UHFFFAOYSA-N	472.571	2.466	0	40	JEAB	
O=C(C[C@@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2	19817481	MXQMDVZPDZSSPS-LJQANCHMSA-N	463.494	2.014	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCCOC)cc2c1	19824545	GBYCHEGBWQIUBM-UHFFFAOYSA-N	476.643	2.362	0	40	JEAB	
Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)C(=O)[C@H](C(=O)O)[C@H]2S[C@H](C)N32)CC1	21985522	FDVXVWGZQHURLL-XTDINYQCSA-N	463.487	2.125	0	40	JEAB	
COc1ccccc1[C@H](CNC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1)N1CCCC1	22680260	BLVXROIVYXAVCL-IBGZPJMESA-N	471.554	2.404	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)NC2(CCCC2)C1=O	23674073	GCKADFRFOQMIHU-UHFFFAOYSA-N	451.321	2.019	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccccc4Cl)c(=O)c3s2)C1	33141253	UWJLAJJJWBZPNI-OAHLLOKOSA-N	489.001	2.175	0	40	JEAB	
C[C@H](OC(=O)/C=C/C(=O)O[C@@H](C)C(=O)NCCc1ccccc1)C(=O)NCCc1ccccc1	36757877	PGYXIJCFPYTJQO-JAPHFTBRSA-N	466.534	2.124	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222948465	KVXYQILBLTZUOP-LJQANCHMSA-N	453.511	2.284	0	40	JEAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224687702	FGXVDHPODPXNIR-INIZCTEOSA-N	487.553	2.446	0	40	JEAB	
CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225439229	LLHINHJKMOXJCF-ROUUACIJSA-N	471.579	2.206	0	40	JEAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1ccnc1	257280832	OMPACJPHPJJJBF-DQEYMECFSA-N	471.529	2.487	0	40	JEAB	
C[C@]1(c2ccc(CNC(=O)N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc2)NC(=O)NC1=O	523639894	HQJZMOLJHMNVLQ-HZAZPIIVSA-N	493.608	2.311	0	40	JEAB	
COc1cc([C@H](CC(=O)NCC(C)(C)N2CCOCC2)c2oc(C)cc(=O)c2O)ccc1O	524731622	FGHSUCIWAGOBFB-KRWDZBQOSA-N	460.527	2.117	0	40	JEAB	biogenic
O=C(CSc1nn2c(SCC(=O)Nc3ccccn3)nnc2s1)Nc1ccccn1	3117602	BKVWKJCJVQIUBG-UHFFFAOYSA-N	458.554	2.437	0	40	JEAB	
O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)Nc1ccc(OC(F)F)cc1	3401850	GIBCDOJXRFETNY-UHFFFAOYSA-N	468.356	2.166	0	40	JEAB	aggregator
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)OCc1ccccc1	9410988	MVWRPVRKESNRJK-QZTJIDSGSA-N	474.560	2.276	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)N1CCOCC1	11645574	KPECLQRKVVNWIY-QGZVFWFLSA-N	466.600	2.175	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)C1	12005453	SAZWCKLYLGRPCG-ZDUSSCGKSA-N	456.948	2.458	0	40	JEAB	
CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1	12952936	KSMPKHRURVXLEB-UHFFFAOYSA-N	474.535	2.065	0	40	JEAB	
CCc1cc2c(=O)n(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)cnc2s1	12983570	POLUFHAUPRUNIL-GFCCVEGCSA-N	452.583	2.253	0	40	JEAB	
CCn1c(=O)c2ccccc2n(CC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)c1=O	13114787	QDZQQMXOMFMRNJ-QFIPXVFZSA-N	450.539	2.145	0	40	JEAB	
CCOC(=O)[C@H]1C(c2ccccc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	13407945	UALBMALJKYZROX-HJUPKNEGSA-N	473.366	2.234	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc(OC)c1OC	13610078	XACIRPTZHLKPIE-ZLDNNBEGSA-N	494.500	2.362	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1	14232797	VIGVSHMNZUPNOW-QGZVFWFLSA-N	480.583	2.208	0	40	JEAB	
COc1ccccc1OCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1	15380983	WIQWQQSTGVMCEM-UHFFFAOYSA-N	457.346	2.321	0	40	JEAB	
CC[C@@H](NC[C@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)O	16839607	YGAXWDVMVNJVFG-QFBILLFUSA-N	456.948	2.358	0	40	JEAB	
COc1cc(CN2C(=O)N=C(O)[C@]3(Cc4ccccc4N4CCN(C)C[C@@H]43)C2=O)cc(OC)c1	17042503	CVWLZWYHWHZVNJ-PXDATVDWSA-N	464.522	2.486	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1OC	20017200	FMSLMVXDKWLNJS-QGZVFWFLSA-N	478.567	2.438	0	40	JEAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)N(C)c1ccccc1	21185259	BSLGRDGWKISRDR-KRWDZBQOSA-N	488.562	2.453	0	40	JEAB	
Cc1nc(-c2cccc(NC(=O)COC(=O)Cn3nc(C(N)=O)c4ccccc4c3=O)c2)cs1	21444094	GLRVOLKPMIIUCO-UHFFFAOYSA-N	477.502	2.109	0	40	JEAB	
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCN(C)CC3)cc2c1	22928281	XHAHVEKBVYNPHE-DEOSSOPVSA-N	487.564	2.245	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)CC1	24610436	ITEZVRCBIJDDBM-UHFFFAOYSA-N	457.980	2.183	0	40	JEAB	
Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1	26100122	CIWPUYKANAWTEW-NRFANRHFSA-N	458.628	2.414	0	40	JEAB	
CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)CC1	32125183	HARBVGROUGQMSK-UHFFFAOYSA-N	467.016	2.477	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)N[C@@H](C)c1ccccc1	32905914	PNXBFRRCEMLYCB-LIRRHRJNSA-N	476.580	2.415	0	40	JEAB	
CCOC(=O)/C=c1/s/c(=C\c2ccc(C(=O)O)cc2)c(=O)n1CC(=O)Nc1cc(C)ccc1C	33752478	MAPHTVGKQNJMKD-DKNDRJFASA-N	480.542	2.036	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	57273913	UDYDVNZGQYJNHL-IBGZPJMESA-N	481.615	2.401	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)C1=O	96544284	RKINTDYGYKZVTC-FTCDTSOASA-N	493.545	2.091	0	40	JEAB	
CCOC(=O)/C=c1/s/c(=C/c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)N(CC)CC	105744668	ZUYGQWZSKSKHDK-NELQTFGXSA-N	468.575	2.112	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223653293	NCMKDABQWMOICS-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
CC[C@@H](Oc1ccccc1C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224475016	SPIACRBYBKCASE-OAQYLSRUSA-N	462.568	2.369	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224587779	NBNFCPMDAWORQF-HXUWFJFHSA-N	487.578	2.173	0	40	JEAB	
CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(C(=O)OC)ccc3C(=O)OC)ccc21	225691434	UYTNYHNPGWEONL-UHFFFAOYSA-N	450.494	2.457	0	40	JEAB	
COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3cncn3C)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1	257280177	OJVDEVCWTAPBSW-AZOUXBGGSA-N	468.529	2.379	0	40	JEAB	
O=C(NCCN1CCOCC1)c1c2c(n3ncc(-c4ccccc4)nc13)CN(CC1CC1)CC2	306125659	CXEHUZVWGAQRBP-UHFFFAOYSA-N	460.582	2.226	0	40	JEAB	
O=C(CNS(=O)(=O)c1ccc(I)cc1)OCC(=O)c1ccc(F)cc1	409000864	ZHJRVXMQWSSKFU-UHFFFAOYSA-N	477.251	2.135	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3Cl)C(=O)[C@@H]12	409308145	XKSUYGHGZBJXHZ-GPINWOSQSA-N	484.686	2.368	0	40	JEAB	
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cn3ccnc3C)CCO2)C1=O	643556886	OULNCEHZPWYSHG-RUZDIDTESA-N	454.571	2.443	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	2741069	HZDCOHQKTWDJLC-UHFFFAOYSA-N	460.581	2.184	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1	6904961	FFYOXEQECBQZHK-GOSISDBHSA-N	489.504	2.253	0	40	JEAB	
CCOC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(S(=O)(=O)CC)ccc2O1	8672132	BJDRMSZRVFHNJJ-LJQANCHMSA-N	469.537	2.008	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccco3)N=C2c2ccccc2)cc1C(=O)O	8893129	GMLMRHURFUQUGE-NDENLUEZSA-N	494.485	2.460	0	40	JEAB	
CCCCC[C@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O	8918251	WEIUBJGBFOYNTR-PXNSSMCTSA-N	481.615	2.050	0	40	JEAB	biogenic
COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)N1CCOCC1	9063834	TZLKXLORSDOHEM-UHFFFAOYSA-N	479.986	2.332	0	40	JEAB	
CC[C@]1(C)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)C1=O	9245446	KBAGMNRAQZIEOL-FPTDNZKUSA-N	456.524	2.192	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2c1C=Nc1cc(S(=O)(=O)N3CCCC3)ccc1O2	9449162	NMWWEJZCKRAHSW-CQSZACIVSA-N	450.542	2.192	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O	9513298	ZHUXOEOGCOALJM-BZQUYTCOSA-N	478.505	2.379	0	40	JEAB	
O=C(COC(=O)c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9634721	USYBCRFWKFPKPC-UHFFFAOYSA-N	479.580	2.165	0	40	JEAB	
O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9660910	LADWMSUSSHANTR-UHFFFAOYSA-N	470.526	2.264	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)C(=O)[C@H]2C)cc1	9689746	BHPBIDPAJWPHAT-XLIONFOSSA-N	455.536	2.372	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2Cc1cccc(Cl)c1	9714411	WQMRCWMDVRDPSE-UHFFFAOYSA-N	478.984	2.490	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCc2ccco2)c1	9749566	RAIBBUNUMNDIDX-LJQANCHMSA-N	461.584	2.305	0	40	JEAB	
CCC[C@@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCCCC(=O)O	11867281	ZKSQIOHGIKKUOQ-LJQANCHMSA-N	458.511	2.317	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(=O)O)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	12874593	SLTZBMBLVKSUKF-BKJGLDIHSA-N	483.908	2.134	0	40	JEAB	biogenic
COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(N)=O)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1	13591816	CDGLWSZMVWDLDN-SVLHDBBDSA-N	472.929	2.305	0	40	JEAB	
COC(=O)c1cccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)c1	13731864	UQLQWXATVFSDRO-UHFFFAOYSA-N	466.537	2.285	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)CC2)c(C)c1	15756836	WSTQCWROJRBEIW-UHFFFAOYSA-N	466.563	2.106	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2Cl)CC1	15858360	JTDVUJRQOZGXBB-GFCCVEGCSA-N	457.936	2.003	0	40	JEAB	
CS(=O)(=O)c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1	18271326	MQRHPDQCTAVEGJ-LJQANCHMSA-N	465.934	2.337	0	40	JEAB	
O=C(CCc1c[nH]c2ccccc12)OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	18345216	HEZNIHIXQORBRU-UHFFFAOYSA-N	469.563	2.318	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)NC1CCCCC1	19076900	QUABXYHFAREKDU-OAHLLOKOSA-N	486.641	2.083	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)OCc1cc(=O)n2cc(Cl)ccc2n1	19357454	SXQVIDPTZVDBFJ-QHCPKHFHSA-N	466.881	2.175	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	19817736	ZPXWUTNOIXUBSQ-FCHUYYIVSA-N	466.538	2.232	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1cc(OC)ccc1OC	20328233	CVNANZBDQADKMI-FQEVSTJZSA-N	460.508	2.349	0	40	JEAB	
CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C(=O)c4cccnc4)CC3)C2=O)cc1	20353605	NYTJAFMMMOVFPT-NRFANRHFSA-N	464.522	2.128	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1	22786991	HNWDMUKZQHMSAI-PABBZOGXSA-N	498.649	2.366	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC1CCCCCC1	25702582	FVRSVQDIQNAGAN-UHFFFAOYSA-N	450.532	2.262	0	40	JEAB	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccco1	32983341	QQEWXCDSYRWVJD-YKSBVNFPSA-N	489.528	2.132	0	40	JEAB	
O=C(NCc1ccc(F)cc1Cl)C1CCN(c2ncccc2S(=O)(=O)N2CCOCC2)CC1	33301097	BPGGYYJACPTWGE-UHFFFAOYSA-N	496.992	2.428	0	40	JEAB	
C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc2c(c1)OCO2	35379982	CPGNLZOJLATHFY-KRWDZBQOSA-N	471.579	2.088	0	40	JEAB	
CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	67189972	QRNGYWRXAAIYIX-GOSISDBHSA-N	480.550	2.299	0	40	JEAB	
COc1cccc(-n2c(=O)/c(=C/c3cnn(C)c3)s/c2=C(/C#N)C(=O)c2ccc(F)cc2)c1	95545861	VJMAYUHQEHKQII-KVCVEUGXSA-N	460.490	2.166	0	40	JEAB	
CCOC(=O)C1=C(CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1	104279891	NKTHJFLVSHWDLJ-VFNWGFHPSA-N	472.567	2.198	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222506279	HSHPATSIEBLAMT-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224988821	ONTUIAYKTIUULY-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225398618	SFLTVGBDMIIQSA-SJORKVTESA-N	487.578	2.172	0	40	JEAB	
O=C(NC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCC(F)(F)C3)O[C@@H]2[C@@H]1O)Nc1cccc(Cl)c1	225519003	WUJSSZPBPJHBSI-GRLWTPEZSA-N	459.877	2.005	0	40	JEAB	biogenic,in-vitro
CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1	257221165	DNTUIQURXILTNG-QHCPKHFHSA-N	486.016	2.048	0	40	JEAB	
CCCNC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1C	408618328	FKERQDDOVQTOIQ-UHFFFAOYSA-N	459.568	2.370	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	930455	BDRBEUVDHYJTAR-UHFFFAOYSA-N	465.535	2.221	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O	8634254	JKPDZOFALKTCOI-XMMPIXPASA-N	484.578	2.353	0	40	JEAB	
O=C(Cn1cc(C(F)(F)F)ccc1=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	8942515	HYUZJKHXXWIASB-UHFFFAOYSA-N	470.407	2.394	0	40	JEAB	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Cc1cnn(-c2ccccc2)c1	8981682	JKEVTJQOXDRBIQ-UHFFFAOYSA-N	493.633	2.326	0	40	JEAB	
Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)N1CCc2ccccc2C1	9263800	DNENGDRXZPVTSD-UHFFFAOYSA-N	465.535	2.151	0	40	JEAB	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc2c(c1)OCCO2	9396753	LXCBMUJYBSIGFC-UHFFFAOYSA-N	460.508	2.428	0	40	JEAB	
O=C(CN1N=N[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]21)Nc1ccc2c(c1)OCCO2	9675446	VDYQLVDKAIFZDT-MSOLQXFVSA-N	459.821	2.182	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CS(=O)(=O)C2	10250625	SITBSVLXRJKVDW-UHFFFAOYSA-N	468.535	2.181	0	40	JEAB	
O=C(CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NC1CCCC1	12536514	RHDVDYCOLKURCP-UHFFFAOYSA-N	450.605	2.169	0	40	JEAB	
Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)[nH]c2c1C(=O)CC(C)(C)C2	12582138	ADTONNBDTYGGOW-UHFFFAOYSA-N	487.578	2.396	0	40	JEAB	
CCCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)C1=O	12864877	JLQRIGPCBMQBKC-YADARESESA-N	487.578	2.433	0	40	JEAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O	12920850	TZZCCKCQRWMZCP-NRFANRHFSA-N	454.874	2.444	0	40	JEAB	
O=c1[nH]c(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)nc2ccsc12	12984005	GTVBYZOPGYSJDJ-UHFFFAOYSA-N	464.550	2.439	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c(=O)n(C)c1=O	13027057	ISQQLEIMZZYDCA-UHFFFAOYSA-N	454.512	2.292	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccco1	13623822	LVOPHVGUPQYIEO-UZLBHIALSA-N	465.547	2.277	0	40	JEAB	
O=C(C[C@](O)(c1ccccc1)C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2F)CC1	14241766	KHMISJPMEGCMJB-IBGZPJMESA-N	460.449	2.499	0	40	JEAB	
CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12	15956835	MKDNVSRAXSLRMW-HZNUMKHLSA-N	451.504	2.093	0	40	JEAB	biogenic
Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCN(c4ncccn4)CC3)C2=O)cc1C	16046697	ZPELNDAQVSDBCD-MHZLTWQESA-N	484.560	2.238	0	40	JEAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)cc1	20454086	ZLEYEUXOUDKPNR-UHFFFAOYSA-N	489.579	2.299	0	40	JEAB	
COc1ccc2[nH]cc(CCNC(=O)C[C@@H]3NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)c2c1	20760585	YHXDZJKLRJPBDW-IBGZPJMESA-N	464.478	2.075	0	40	JEAB	biogenic
CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1	20803070	WGAWMRGWLZKDIX-XMMPIXPASA-N	495.599	2.427	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)cc1C(=O)N1CCOCC1	22513510	CKCAARSJNLQIDH-UHFFFAOYSA-N	459.524	2.095	0	40	JEAB	
CCOc1ccc(N2C[C@H](NC(=O)NCCN3CCN(c4ccccc4)CC3)CC2=O)cc1	56925361	GAJYDEPOEDJVTR-HXUWFJFHSA-N	451.571	2.312	0	40	JEAB	
Cc1noc(CCn2c(=O)c3cc4c(cc3n(CC(=O)Nc3cccc(Cl)c3C)c2=O)OCO4)n1	62728248	DTVVJKIFILSYMJ-UHFFFAOYSA-N	497.895	2.427	0	40	JEAB	
O=S(=O)(NC[C@@H](c1ccsc1)N1CCOCC1)c1ccc(N2CCCCS2(=O)=O)cc1	77200737	XXOSCKAYXDZELZ-FQEVSTJZSA-N	485.653	2.030	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@@H]31	101174890	XHRMWFBTRXUYBH-DPWBOYQKSA-N	486.571	2.480	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](CN3CCOCC3)c3ccccc3)C2)cc1	103340195	PWHIPNORGBCEJD-XUZZJYLKSA-N	487.622	2.286	0	40	JEAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCCOC)cc1	222715411	CDVIETNDLZQNJR-FQEVSTJZSA-N	489.638	2.487	0	40	JEAB	
CCOC(=O)c1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224749424	FSCGVPUVPOOYAM-UHFFFAOYSA-N	450.513	2.448	0	40	JEAB	
COc1cc(CN(C)C(=O)C[C@H](NS(C)(=O)=O)c2ccc(F)cc2)cc(OC)c1OC	225942880	LKPUABYWBAMABR-KRWDZBQOSA-N	454.520	2.491	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1	408667984	UJGZTKVYKQMVLW-SFHVURJKSA-N	465.462	2.216	0	40	JEAB	
O[C@@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2ccc(OCCN3CCOCC3)cc2)C1	585273558	QOMCACCGTYVFIK-MUUNZHRXSA-N	480.653	2.157	0	40	JEAB	
Cc1cc(OC[C@@]2(O)CN(CC3(O)CCN(c4ccc(F)cc4)CC3)CC[C@@H]2O)ccc1F	585281798	ATQFHFSCRTUDSO-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
CC(C)CS(=O)(=O)N[C@@H]1CO[C@]2(CCCN(c3ncccc3C(=O)N3CCCC3)C2)C1	2056225098	BVLQDUCZWBZAOW-PGRDOPGGSA-N	450.605	2.021	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1	2150396	QDLIFMQTKXJNQK-MSYCTHLASA-N	452.555	2.327	0	40	JEAB	biogenic
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccccc4F)CC3)N2)cc1	8758296	LWEJTRKZRKXVPO-IBGZPJMESA-N	467.501	2.008	0	40	JEAB	
O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9438616	CLYVJOBFXBISGI-UHFFFAOYSA-N	474.322	2.205	0	40	JEAB	
Cc1c(NS(=O)(=O)c2cccc(NC(=S)NCCN(C)C)c2)c(=O)n(-c2ccccc2)n1C	9465408	IZHQZIWRFCCGGA-UHFFFAOYSA-N	488.639	2.133	0	40	JEAB	
O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9539660	TTWZUKGCAWEDSF-FQEVSTJZSA-N	460.508	2.183	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)Cc2cnn(Cc3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1	9585038	BWDHFTOXYREFEW-UHFFFAOYSA-N	497.621	2.331	0	40	JEAB	
O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1	9702059	PDKMAXJIONELIM-LSDHHAIUSA-N	475.596	2.001	0	40	JEAB	
Cc1ccc(OC[C@@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1C	10274094	FIRQNWOLLAAWBB-IBGZPJMESA-N	463.538	2.116	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)CC2)c1	10443747	UJYPIUDXRIBMLY-KRWDZBQOSA-N	497.614	2.184	0	40	JEAB	
Cn1c(COC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc(=O)n(C)c1=O	10609399	APZGBYXEBXWFHW-LJQANCHMSA-N	455.898	2.342	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCCc1cn3ccccc3n1)n2CC(C)C	11534711	PXEVTLSJSKQIIJ-UHFFFAOYSA-N	479.585	2.282	0	40	JEAB	
CCN(C(=O)COC(=O)c1cc2nc(N(C)C)n(-c3ccccc3)c2s1)[C@H]1CCS(=O)(=O)C1	12520780	NYOIANAHVUWIFF-INIZCTEOSA-N	490.607	2.345	0	40	JEAB	
O=C(Cn1nnn(-c2ccccc2Cl)c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	12609528	KCNMAJFFDCFRDO-UHFFFAOYSA-N	466.851	2.450	0	40	JEAB	
COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(OC)c(OC)c3)cc2)C1	12853655	PBZZZVKWHINZPD-QGZVFWFLSA-N	476.551	2.459	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2Cc3ccccc3C[C@H]2C(=O)NC)cc1	13005839	JJLLINXCBJRNEP-GLBTYYSXSA-N	455.580	2.430	0	40	JEAB	
CC(C)CN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O	13114340	YVVHNSMLWDDYSH-UHFFFAOYSA-N	476.839	2.203	0	40	JEAB	
CCCN(C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1	13128863	JLLDDPKPSQCLBA-OFVILXPXSA-N	483.590	2.102	0	40	JEAB	
C[C@@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	13129791	LJYMTGKYGRXVCY-IAGOWNOFSA-N	478.542	2.424	0	40	JEAB	
CS(=O)(=O)N(Cc1ccc(C(=O)NCCN2CCOCC2)cc1)c1cccc(Cl)c1	13677896	TYNGLCSYZFBBKU-UHFFFAOYSA-N	451.976	2.368	0	40	JEAB	
Cc1cc(I)ccc1NC(=O)CN1CCN(c2ncnc3c2cnn3C)CC1	14856304	VNSCCVRWWVCYMH-UHFFFAOYSA-N	491.337	2.037	0	40	JEAB	
CCCCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)c2ccccc21	15229624	DNHCWBYXQFHCNY-MRCUWXFGSA-N	458.543	2.475	0	40	JEAB	
NC(=O)c1c(NC(=O)COC(=O)CCNC(=O)CCC(=O)c2cccs2)sc2c1CCC2	16046911	LHMWHMVHRLDMHX-UHFFFAOYSA-N	477.564	2.048	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)CC1	17170284	DXCODTHQGNQYAK-UHFFFAOYSA-N	459.362	2.305	0	40	JEAB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nccs1	20416439	AIDBRILZVVTIFB-UHFFFAOYSA-N	456.550	2.108	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C)CC2)cc1Cl	22248156	JIJAKCJTHGIBHB-FQEVSTJZSA-N	466.003	2.402	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1	22321731	KZCUBKRYFLUMPX-AWEZNQCLSA-N	484.600	2.182	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN([C@@H](C(=O)OC)c3ccccc3Cl)CC2)NC(=O)N[C@@H]1CC	22806662	VWVHXFQBRVYALS-YLJYHZDGSA-N	478.977	2.080	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1cccc(Br)c1)Nc1nnc(-c2ccccc2)o1	23077444	RSOBWKWJGQFHRI-UHFFFAOYSA-N	459.256	2.411	0	40	JEAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	23248955	QMYWVGOGUSRBRI-DHLKQENFSA-N	496.633	2.178	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C(C)=O)cc1	23486188	UEZQAUCFOGVTPU-UHFFFAOYSA-N	472.494	2.265	0	40	JEAB	
O=C(CN1CCN(C(=O)C2CCN(c3ccc(Cl)nn3)CC2)CC1)Nc1ccc(F)cc1	30519742	IYYHYIFDSCHRPN-UHFFFAOYSA-N	460.941	2.268	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1	35436166	QRPZNOQVCRRRJY-UHFFFAOYSA-N	498.649	2.325	0	40	JEAB	
Cc1c(NC(=O)Cn2nc(-c3ccc4c(c3)OCO4)ccc2=O)c(=O)n(-c2ccccc2)n1C	56901037	HXCNXSCGXKNCRZ-UHFFFAOYSA-N	459.462	2.076	0	40	JEAB	
C[C@H]1CN(c2ccc(NC(=O)Nc3cnn(CC(=O)N4CCN(C)CC4)c3)cc2F)C[C@H](C)O1	72274000	OYXLPDCPZOHFRF-IRXDYDNUSA-N	473.553	2.054	0	40	JEAB	
CC(C)n1cnc([C@H]2CN(S(C)(=O)=O)c3ccc(C(=O)NCCc4cccnc4)cc32)n1	96156450	USWZNTLNQRKXDT-IBGZPJMESA-N	454.556	2.138	0	40	JEAB	
COC(=O)C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12	100909636	NGORBYCFSHFAQJ-RDJZCZTQSA-N	458.268	2.365	0	40	JEAB	
COc1cc(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c(C)c1	223239571	UCLVLUHJWCNKFC-UHFFFAOYSA-N	470.569	2.142	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1	408636095	RWGZTXPIRRWWHL-VMPITWQZSA-N	499.633	2.252	0	40	JEAB	
COc1ccc(CN2CCN(C(C)=O)C[C@](O)(COc3ccccc3)C2)cc1OCCn1cccn1	585272925	PIJRNWZNYUTOOQ-MHZLTWQESA-N	494.592	2.445	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@@](O)(COc2cccc(F)c2)C1	585283132	PZRSYMZGGMXYPV-SANMLTNESA-N	489.563	2.270	0	40	JEAB	
COc1ccccc1CCCC(=O)N1CCC2(CCCCOCCNC(=O)[C@H](C)NC2=O)CC1	643564078	FCZFQDYUTRAMBU-FQEVSTJZSA-N	473.614	2.448	0	40	JEAB	
O=C(NCc1ccnc(OC2CCOCC2)c1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1	1565724582	UHBGZBRABZCRAD-CTNGQTDRSA-N	455.511	2.028	0	40	JEAB	
O=C1CN2CCN(S(=O)(=O)c3ccccc3)C[C@H]2COc2ccc(-c3cccnc3)cc2N1	1772594837	ZIRUPWWKSHWHHS-FQEVSTJZSA-N	464.547	2.455	0	40	JEAB	
CCn1nc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2c1=O	2654805	SLFFJNJVVVTIJN-INIZCTEOSA-N	450.495	2.437	0	40	JEAB	
COc1ccc(OC)c(CCNC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)c1	8591845	RBOXCOILKAXHQI-UHFFFAOYSA-N	455.540	2.342	0	40	JEAB	
COc1cc(C(=O)OCC(=O)NC(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(F)cc1	8824835	IRDRNGPRJWWJKE-UHFFFAOYSA-N	461.446	2.243	0	40	JEAB	
COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2	9129972	JNKXWZDFGPPYGE-INIZCTEOSA-N	460.552	2.484	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(C3CC3)nc21	9442067	PUJWVDMXVITFGJ-UHFFFAOYSA-N	483.550	2.280	0	40	JEAB	
COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)s2)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1	10273631	QEOLDKZTXSNBTL-MRXNPFEDSA-N	472.928	2.371	0	40	JEAB	
CCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1c(C)noc1C	10513060	SDMXNPJWOAWURM-UHFFFAOYSA-N	472.589	2.325	0	40	JEAB	
CCN(CC)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccc(OC)cc1	11997595	IUQMHFRBCAWYQE-NRFANRHFSA-N	495.623	2.123	0	40	JEAB	
CCCc1cc(O)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1	12750713	JPZBUIUWHAMIFF-UHFFFAOYSA-N	464.613	2.377	0	40	JEAB	
Cc1ccn(-c2ccc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)nn2)n1	13009333	WBHHQCABBGYCJI-UHFFFAOYSA-N	463.361	2.244	0	40	JEAB	
COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)cc(OC)c1	13085539	PAAUNGAKZSVDBN-XMMPIXPASA-N	467.566	2.480	0	40	JEAB	
O=C(N[C@@H]1CN(C(=O)Nc2ccccc2)CCC[C@H]1O)c1ccc(OCCN2CCOCC2)cc1	15671969	IHLNIPJDQBSYLL-DNQXCXABSA-N	482.581	2.185	0	40	JEAB	biogenic,in-vitro
O=C(NCc1nnc2ccccn12)c1sccc1S(=O)(=O)N1CCc2ccccc2C1	22837237	GJNAPGHXIFDMQJ-UHFFFAOYSA-N	453.549	2.468	0	40	JEAB	
COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	22914579	LGTBGMBBULREBL-REWPJTCUSA-N	457.596	2.488	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3cccc4ccccc34)c2)CC1	35414139	CXWXHHUYMWLDCE-UHFFFAOYSA-N	480.590	2.487	0	40	JEAB	
COCCn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57640547	LAKUKBDDYYDYMR-UHFFFAOYSA-N	480.500	2.274	0	40	JEAB	
CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1	62628326	CVJKOYFOFRVHBH-QFIPXVFZSA-N	493.633	2.427	0	40	JEAB	
COc1ccc(OC[C@H](O)Cn2c(SCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	170624514	RTXQURVAEQVUAF-QGZVFWFLSA-N	482.562	2.175	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1[C@@H](C)CCC[C@@H]1C	195529459	RLBJMXHHBOVXJW-DWRORGKVSA-N	480.583	2.332	0	40	JEAB	
CCS(=O)(=O)N1CCC(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)CC1	222611865	OERDZPFDZFVVAF-JOCHJYFZSA-N	471.579	2.159	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)c1	222650353	UBFNKECQZHTUKS-UHFFFAOYSA-N	481.596	2.142	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222975272	UKXMXAMVHBCIQP-INIZCTEOSA-N	482.553	2.131	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225019568	PJPQMBRBXVTJGF-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
COc1cccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260723853	HVVWDALHXKKIOG-GOSISDBHSA-N	461.584	2.403	0	40	JEAB	
CN([C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1)S(C)(=O)=O	260813202	QQRXWXCBKGHZFU-FQEVSTJZSA-N	465.597	2.432	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1OCC(=O)OC	409239337	MUXLNBSOXUDMHK-KPKJPENVSA-N	474.251	2.154	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2-c2ccc(Br)cc2)cc1	2476012	GAUZOXDFYSTVLO-UHFFFAOYSA-N	496.412	2.499	0	40	JEAB	
COC(=O)c1ccc(OC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1	8825909	OGJXRROXWATASQ-UHFFFAOYSA-N	490.516	2.456	0	40	JEAB	
NC(=O)c1ccsc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	9120455	XWMLLLYNLGUJOY-UHFFFAOYSA-N	485.971	2.083	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCC(N)=O)N[C@]23C(=O)Nc2c(C)cc(C)cc23)c1	9129672	UOSBFLCOZVZEOR-ZCWUUALQSA-N	466.538	2.350	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(O)cc4)CC3)CC2)c1	9223491	NAUCQPKRHGGOKP-UHFFFAOYSA-N	471.579	2.344	0	40	JEAB	
COc1cc2c(cc1OC)CN([C@H](C)C(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)CC2	9283653	SSUMWUCRCBLSAR-QGZVFWFLSA-N	489.594	2.110	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2c1C=Nc1cc(S(=O)(=O)N3CCCC3)ccc1O2	9449164	NMWWEJZCKRAHSW-AWEZNQCLSA-N	450.542	2.192	0	40	JEAB	
CCSc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)cc3)c(=O)[nH]2)s1	9518069	FKRQVYMRFZWAPP-UHFFFAOYSA-N	481.560	2.438	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1	9909987	XVJIUHJRAFXGJA-KRWDZBQOSA-N	455.544	2.101	0	40	JEAB	
Cc1ccc(C(=O)O[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	11402167	NRNICVVJQOBACL-VDZJLULYSA-N	452.573	2.256	0	40	JEAB	
CC(=O)Nc1nc(Cn2c(-c3nonc3NC(C)=O)nc3ccccc32)nc(N2CCCCC2)n1	12364321	VKGKOGCWIHYYMM-UHFFFAOYSA-N	476.501	2.227	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NCc1ccc(N2CCOCC2)nc1	12823786	ZEOBHYIEFHYBGW-HXUWFJFHSA-N	466.991	2.191	0	40	JEAB	
COc1cccc(CN(C)[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1	13040263	OMQQKQMFIVSGBU-SFHVURJKSA-N	461.584	2.484	0	40	JEAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1	13073977	QIJVYTCHONFZEL-HNNXBMFYSA-N	469.592	2.068	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1C	13110140	INSILWVUZRDRDG-UHFFFAOYSA-N	475.567	2.185	0	40	JEAB	
CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SC[C@]2(C)NC(=O)NC2=O)cc1	13133693	OFXDUJIDXNEKCQ-QFIPXVFZSA-N	455.492	2.375	0	40	JEAB	
Cc1ccc(-c2cc(NC(=O)CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)on2)cc1	13163780	YUKZRNKUUBYCAV-UHFFFAOYSA-N	498.561	2.366	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(Cl)cc2)cc1	13502978	LUOZSEVRQFGYML-IBGZPJMESA-N	479.986	2.255	0	40	JEAB	
COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1S(=O)(=O)NC(C)(C)C	14907083	BGZMEDODMLMREQ-UHFFFAOYSA-N	469.585	2.275	0	40	JEAB	
CCN(C(=O)COC(=O)/C=C/c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21942188	BHQAUEPPRJUYFH-JLHYYAGUSA-N	482.924	2.430	0	40	JEAB	
C[C@@H](NC(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(-c2ccccc2)cc1	22824271	JFWQLAGMHXQYPP-OAQYLSRUSA-N	450.583	2.007	0	40	JEAB	
C[C@@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	23259327	WZLSCXCNBXQEDK-PEYGBLKVSA-N	496.608	2.154	0	40	JEAB	
CCOc1ccc(OCCN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	24072336	OWECUTOVUKUXOU-UHFFFAOYSA-N	450.557	2.488	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCN(C[C@H]2CCCO2)CC1	33028367	ARBCOWYRFCGLKH-BEFAXECRSA-N	494.054	2.202	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)N2CCC(N3CCNC3=O)CC2)c(C(=O)OCC)c1C	40155865	JWFNVGCCRFURBO-UHFFFAOYSA-N	452.533	2.431	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222913646	ZQABOZRNUREATQ-IBGZPJMESA-N	475.611	2.447	0	40	JEAB	
CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1	223301202	RJLYWJNOWWAJJB-UHFFFAOYSA-N	473.602	2.108	0	40	JEAB	
COc1cccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(OC)c(OC)c3)n2)c1	225401228	HMBKEFZIUAPWOC-UHFFFAOYSA-N	490.538	2.042	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(C)c3)C2)CC1	408559119	LGHLZNFHHUUASF-SFHVURJKSA-N	467.588	2.095	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC	409389233	GSRFRRQOBDRRPM-OAHLLOKOSA-N	467.975	2.373	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)N3CCc4ccccc43)n2Cc2ccc(F)cc2)n(C)c1=O	1222976	NEWUXYQBBFKBCB-UHFFFAOYSA-N	479.537	2.303	0	40	JEAB	
CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)C[S@@](=O)C2	2456855	PNQKENDTPBNCAU-LJAQVGFWSA-N	450.586	2.437	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1	8650543	IKWHQOUUEZIFAZ-UHFFFAOYSA-N	456.423	2.119	0	40	JEAB	
CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)C1=O	8943634	OASSFOFKODIHBK-HSZRJFAPSA-N	488.566	2.131	0	40	JEAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc(OC(F)F)cc1	9633478	AKXDQWKILLRICO-XNTDXEJSSA-N	479.505	2.163	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	9744413	LWCNTWMKAOPZHG-LJQANCHMSA-N	477.558	2.200	0	40	JEAB	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCOc2ccc3ccccc3c2)c1	10998444	ZHGBDIAWKWOBLJ-UHFFFAOYSA-N	455.536	2.133	0	40	JEAB	
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	12567436	YNHCHOGYVTZZQE-UHFFFAOYSA-N	477.565	2.040	0	40	JEAB	
CCN(C(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O)c1ccccc1	12604076	DUZQDJXPIJDORG-UHFFFAOYSA-N	461.522	2.108	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(Cn3nnn(CCc4cccs4)c3=S)CC2)cc1	12867819	QPSZECYQKQUDLL-UHFFFAOYSA-N	494.668	2.476	0	40	JEAB	
Nc1c(N(C[C@@H]2CCCO2)C(=O)CCc2nc3ccccc3o2)c(=O)[nH]c(=O)n1Cc1ccccc1	13030391	OEBKAKPBQLGYCM-SFHVURJKSA-N	489.532	2.453	0	40	JEAB	
O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)NCc1ccc2c(c1)OCO2	13572635	ROJIIXRBNJCKJY-CVEARBPZSA-N	457.577	2.331	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N[C@H]1c1ccccc1	13739466	UBUWBPQZCBFGAH-LCPUNJGISA-N	459.527	2.254	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C1(O)CCCCC1	14146885	ICORQNTXWOQABW-UHFFFAOYSA-N	454.545	2.047	0	40	JEAB	
CN1CCN(c2ccc(NC(=O)[C@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)cc2)CC1	14751433	AUDJAFIGGRNRDG-SFHVURJKSA-N	467.595	2.238	0	40	JEAB	
C=Cc1ccc(OS(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)Oc2ccc(C=C)cc2)cc1	16138522	WJHDRYUOAAJINO-PMACEKPBSA-N	484.573	2.256	0	40	JEAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)Cc1cccs1	21242267	FPOGBLOHULMPQX-GTNSWQLSSA-N	495.406	2.284	0	40	JEAB	
CC[C@H](C)N(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1	22357615	WPHAFEBORAAMKN-ROUUACIJSA-N	492.667	2.368	0	40	JEAB	
COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@@H]2Oc1cc2c(c(O)c1OC)C(=O)O[C@H](C)[C@H]2O	31165352	WLSOGIGMSWCVID-YMQYDTSCSA-N	462.407	2.092	0	40	JEAB	biogenic,in-vitro
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	35355106	SHJNGFBYERWWOF-QFIPXVFZSA-N	485.606	2.269	0	40	JEAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)ccc1Cl	58158760	XXIBAXLDGPACQX-UHFFFAOYSA-N	452.964	2.057	0	40	JEAB	
CC1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1	67337135	JNGZZYCVEJJWEV-UHFFFAOYSA-N	466.007	2.457	0	40	JEAB	
CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)CN2C(=O)[C@H]3CN(C(N)=O)CCN3C2=O)cc1	78752306	DNELIUYSHINXJM-IEBWSBKVSA-N	460.575	2.167	0	40	JEAB	
O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc2c(c1)OCCO2	101165741	VCFSOYMWYOLMHF-ZWKOTPCHSA-N	486.282	2.152	0	40	JEAB	
Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C[S@](=O)C2	142330537	XAULODKZHYXECX-SSEXGKCCSA-N	458.565	2.446	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222469450	RBLSYYUIFJYGFC-QGZVFWFLSA-N	459.568	2.127	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1	222756333	JROZFOUVEJSNND-UHFFFAOYSA-N	461.569	2.009	0	40	JEAB	
CN1CCN(c2ccc(NS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)cc2)CC1	222767607	WTMYYRAGCPKLCT-UHFFFAOYSA-N	458.569	2.343	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC)S(C)(=O)=O	222889504	BNSBSWXSXLJQHC-SFHVURJKSA-N	461.584	2.057	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)CC1	223255865	ZJABZGBMKYTGEY-UHFFFAOYSA-N	450.373	2.423	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	224666080	CUHDYNIJUMPGBN-UHFFFAOYSA-N	476.960	2.179	0	40	JEAB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)s1)c1ccccc1	225435880	BVJBAUUBKVVMJG-UHFFFAOYSA-N	471.564	2.391	0	40	JEAB	
O=C(O)CCCCCOC(=O)[C@@H](CCCCNC(=O)CCCCCO)NC(=O)CCCCCO	247393601	LSALYRIPSPUXPC-HXUWFJFHSA-N	488.622	2.051	0	40	JEAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccncc1)c1ccccc1)S(C)(=O)=O	260722404	OJKGPVZMBHUVBP-DEOSSOPVSA-N	498.580	2.498	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260856034	JATKXTSSQPXIAJ-OAQYLSRUSA-N	461.584	2.405	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)CC2)CC1	408587028	AXMUXVMKLBKDPY-UHFFFAOYSA-N	488.006	2.440	0	40	JEAB	
O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2cscn2)CCO1)N1CCOCC1	585287449	XBANUYSYWHPLKT-OAQYLSRUSA-N	465.959	2.336	0	40	JEAB	
Cc1c(CCC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)cnn1C	643558898	GXNGDAQJPHUCLF-MRXNPFEDSA-N	490.004	2.250	0	40	JEAB	
O=C(NCc1ccc(F)cc1F)[C@H]1C[C@@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2	2056225313	KPHVHWRZYPCWMU-BEFAXECRSA-N	460.403	2.383	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C)cc4)CC3)nc21	2329562	HBJSEDNMLHOIOR-UHFFFAOYSA-N	452.540	2.337	0	40	JEAB	
Nc1cn([C@@H]2O[C@H](CC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	5810997	SGOLVNKRZIXHOS-QJXQVQFTSA-N	485.540	2.163	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	8453271	TVNJDKXAXMGWBO-OXRZLYTFSA-N	486.571	2.496	0	40	JEAB	
Cc1ccccc1-c1nc(SCC(=O)NCc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1	9517490	MDWOMNKYIXZAKB-UHFFFAOYSA-N	461.547	2.411	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)CC1	10460970	NBCAFMZDVIFSKZ-UHFFFAOYSA-N	476.599	2.242	0	40	JEAB	
C[C@@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)C1	12289104	UJSNKMKZCBRHIZ-TZMCWYRMSA-N	482.368	2.406	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1C	12467447	NCRXIVXMUXFNRO-IBGZPJMESA-N	485.566	2.493	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCCCc1ccccc1	12528934	UMWTYNRAMPCPMV-FQEVSTJZSA-N	464.609	2.379	0	40	JEAB	
C[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)cc1	12567452	YCNZWFTUJSFQFH-KRWDZBQOSA-N	477.558	2.171	0	40	JEAB	
NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	12599104	JVQDPONDDDQCMX-QHCPKHFHSA-N	461.543	2.490	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1	12690615	ZIDPDNDSBIRAMP-HXUWFJFHSA-N	465.597	2.427	0	40	JEAB	
COc1ccc(CCNC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1OC	12752200	QWVVVZJXYUFBOS-UHFFFAOYSA-N	451.520	2.102	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1	12858948	ZMQRPVZFIYTTIZ-UHFFFAOYSA-N	481.527	2.135	0	40	JEAB	
CCOc1ccc(CCNC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1OCC	13112627	CWWGDRIEWWJJHG-UHFFFAOYSA-N	453.495	2.247	0	40	JEAB	
CCc1nc2ccccc2n1CC(=O)Nc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OC	15544337	UOISZRRDNDAVJE-UHFFFAOYSA-N	471.583	2.182	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)Nc1ccc(F)cc1F	17192595	NZUBBFGQMOLZEM-UHFFFAOYSA-N	470.461	2.244	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1	19856349	CNSRKQYRZXBXGY-UHFFFAOYSA-N	457.549	2.261	0	40	JEAB	
COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	20150766	WWVDXHFEDMVXFQ-PDFGSZSQSA-N	498.557	2.278	0	40	JEAB	
COc1ccc(CNC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1	22249225	JUAOLENZVJVRJQ-UHFFFAOYSA-N	454.932	2.065	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCN(C)CC4)nc3)CC2)c(C)c1	23317800	COOFQTWVKFGENU-UHFFFAOYSA-N	499.681	2.476	0	40	JEAB	
CCOc1ccc(-c2noc(CS(=O)(=O)CC(=O)N(C)CC(=O)Nc3ccc(C)cc3)n2)cc1	32929970	ZOFLSHUKGKMISD-UHFFFAOYSA-N	486.550	2.456	0	40	JEAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)cc1	36386881	ZULCONVPMNDFOX-UHFFFAOYSA-N	499.637	2.111	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	62734740	PRMAWQGUBPVTLI-HXUWFJFHSA-N	498.649	2.345	0	40	JEAB	
COc1ccc(CCNC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1OC	67225618	GNSJUPTWTYNGOR-UHFFFAOYSA-N	482.566	2.023	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	67285868	XFEJZSXEYGPZLO-NRFANRHFSA-N	475.542	2.150	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N[C@@H]4CCOC(C)(C)C4)CC3)CC2=O)cc1	72406359	CFRBAOUDZZTQNI-RTBURBONSA-N	457.571	2.361	0	40	JEAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2	101481811	CQFXIWLLNBRZPB-HDICACEKSA-N	487.578	2.297	0	40	JEAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222801530	INOZLGCEPPFLLK-KRWDZBQOSA-N	461.584	2.187	0	40	JEAB	
COc1cccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	225687313	BVMHQNLPPXCGRP-IBGZPJMESA-N	475.611	2.446	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OC)cc2OC)c(Cl)c1	408636068	KVUVTYPVPBWCFG-UHFFFAOYSA-N	458.920	2.299	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c1	408659922	TVSDGLZTRIPDCQ-CQSZACIVSA-N	475.885	2.032	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408703876	UXLMDFABXRWOQK-UHFFFAOYSA-N	487.578	2.166	0	40	JEAB	
O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc(-c2ccccc2)cc1	408999340	RFMJJKBJGDSSNZ-UHFFFAOYSA-N	474.517	2.451	0	40	JEAB	
COCCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccc3cccnc23)C1	4236303	LNZHYLINEJKJRQ-FUHWJXTLSA-N	482.562	2.180	0	40	JEAB	biogenic,in-vitro
COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(C3(O)CCCC3)nn2)CC1	8254428	UZIUWFVNMIAJQH-BDTNDASRSA-N	494.640	2.108	0	40	JEAB	biogenic,in-vitro
CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)C1=O	8710699	HMKLBONFGARLEX-NRFANRHFSA-N	457.560	2.101	0	40	JEAB	
CC1(C)CCc2c(cc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)c3c4c(c(=O)oc23)CCC4)O1	8765478	ADDXWOZXUPWGTB-ZDUSSCGKSA-N	461.536	2.067	0	40	JEAB	biogenic
CCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O	9612732	IOTCYFSEUPJSHG-UHFFFAOYSA-N	492.941	2.116	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1=NN(c2ccccc2)C(=O)CC1	9716141	CSMAGCTWZYNGSR-UHFFFAOYSA-N	450.480	2.399	0	40	JEAB	
COc1ccc(CNC(=O)COC(=O)[C@H](CCSC)NC(=O)c2ccco2)cc1OC	9781593	ZREOUOVSWKNUHP-HNNXBMFYSA-N	450.513	2.008	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21	9798716	VTRHLEFWQRPPSK-IBGZPJMESA-N	488.591	2.023	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccccc2[N+](=O)[O-])cc1	10232109	AJVCMTAHESCGOL-GOSISDBHSA-N	450.411	2.305	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NC(=O)Nc1ccccc1F	10793727	VLBSVWSZUUPQLG-UHFFFAOYSA-N	499.904	2.005	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	11582487	VBWBRAIDMPRMHW-HTUFRPJOSA-N	474.462	2.302	0	40	JEAB	
CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O	13064764	DQHRMKWIOBNGJY-HXUWFJFHSA-N	456.547	2.030	0	40	JEAB	
CC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1	13503156	XUCHVTDQNJYLDK-CTNGQTDRSA-N	495.548	2.350	0	40	JEAB	
CCCCN(C(=O)[C@@H]1CC(=O)N(c2cc(C)ccc2OC)C1)c1c(N)n(CCC)c(=O)[nH]c1=O	14244232	UARDZVBPHKBROW-MRXNPFEDSA-N	471.558	2.032	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)CC1	15563168	VQVQNVGDKBWYOZ-UHFFFAOYSA-N	473.551	2.361	0	40	JEAB	
CC(C)[C@H](NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc2c(c1)OCCCO2	16695044	NPRWPZBUOCHAKW-QHCPKHFHSA-N	461.584	2.141	0	40	JEAB	
CN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCN1CCOCC1	16742181	GOPKTSPPKLOFTC-AREMUKBSSA-N	459.502	2.191	0	40	JEAB	
CN1[C@@H](CCC(=O)NCc2ccc(F)cc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccc(F)cc1	22922817	FJIBZXPNPJXLMA-ZDXQCDESSA-N	456.537	2.435	0	40	JEAB	biogenic,in-vitro
CCN(CC)C(=O)CSc1nnc(SCC(=O)N(C)Cc2ccc(Cl)s2)n1N	23222905	MOEMOTMIOWPMSR-UHFFFAOYSA-N	463.054	2.418	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)C[C@@H](C)O1	23608035	JSGQNROUHCSPSM-ZIAGYGMSSA-N	450.586	2.181	0	40	JEAB	
CC[C@@H](CNC(=O)c1cc(S(=O)(=O)NCCOC)ccc1C)N1CCc2ccccc2C1	40081366	GHDUKCINPVOTTD-NRFANRHFSA-N	459.612	2.486	0	40	JEAB	
COC(=O)c1nnn(C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1C(=O)OC	40151525	VMVLITHIXAJXRG-UHFFFAOYSA-N	477.326	2.184	0	40	JEAB	
COc1cc(CNC(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc(OC)c1OC	72280745	ADCJBQNHPWMUNL-UHFFFAOYSA-N	458.515	2.305	0	40	JEAB	
COc1ccc(-n2c(=O)/c(=C/c3cnn(C)c3)s/c2=C(/C#N)C(=O)c2ccccc2F)cc1	95544381	UNARBQRVOHIWIC-ZEYXQQNLSA-N	460.490	2.166	0	40	JEAB	
C[C@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@@H]3[C@H](C(=O)Nc4ccc5c(c4)OCO5)[C@@H]4C=C[C@@]3(O4)[C@H]12	100785337	LSRIMIMKYMVJJN-LDDFHPNZSA-N	462.458	2.448	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]12	101175307	AMHLPLJMBFYLMX-YJEZAFNFSA-N	486.571	2.391	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1	101426286	SSFUJXVYTPCDRT-YMGHSFPGSA-N	497.573	2.393	0	40	JEAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccccc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O	102789379	GDNWOYJJJWTRJJ-OSGDMWDGSA-N	457.490	2.235	0	40	JEAB	
C[C@H](OC(=O)c1ccc(N=C=O)cc1)C(=O)OCCOC(=O)[C@H](C)OC(=O)c1ccc(N=C=O)cc1	200008802	BNXKZYWJFTXTBX-HOTGVXAUSA-N	496.428	2.498	0	40	JEAB	
Cc1cc(C)cc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	224479825	KSWFYLSXILBMOX-LJQANCHMSA-N	462.568	2.287	0	40	JEAB	
C[C@@]1(O)CCN(C(=O)CCCc2nc3cc(Cl)ccc3[nH]2)C[C@H]1n1cnc2c(N)ncnc21	257262763	LMUJHCHWWASRKC-OPAMFIHVSA-N	468.949	2.486	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(F)cc4)CC3)nc21	1246136	LQIPMGMLUCNIGR-UHFFFAOYSA-N	456.503	2.168	0	40	JEAB	
COCC(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)CC1	1325037	ANQKHMNSCURWIL-UHFFFAOYSA-N	451.314	2.222	0	40	JEAB	
COc1ccc2c(C)c(CCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)O)c(=O)oc2c1C	8790086	OGRITVGLKTWOGX-YOEHRIQHSA-N	478.567	2.178	0	40	JEAB	biogenic
Cn1c(=O)c2c(nc3n(C[C@H]4CCCO4)c(-c4ccc(NC[C@@H]5CCCO5)cc4)cn23)n(C)c1=O	9015371	CDZBQMCNFIHXDK-RBUKOAKNSA-N	478.553	2.123	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@]12C(=O)N(Cc1ccccc1)c1ccccc12	9189938	KAJHTYACYGZRIT-SANMLTNESA-N	457.486	2.262	0	40	JEAB	
COc1ccc(Cn2nnnc2SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1	9256091	LNTLUWLHLSXTIP-SFHVURJKSA-N	473.580	2.042	0	40	JEAB	
COc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1	9416074	ZUECJDCKMYAVED-LJQANCHMSA-N	476.576	2.437	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)sc2c1CCC2	9670446	QIYPNCWMVGYDIN-VAWYXSNFSA-N	492.575	2.486	0	40	JEAB	
Cc1ccc(CCCNC(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c(C)c1	10295145	KGHRTWHJSJSURV-FQEVSTJZSA-N	464.609	2.131	0	40	JEAB	
Cc1ccc([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCCC2)cc1	11903930	MGBAXTVISCTYPL-OAQYLSRUSA-N	477.608	2.177	0	40	JEAB	
COc1cccc(NC(=O)c2cnc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C)c2=O)c1	12236921	BKAQXUCELUAYKZ-UHFFFAOYSA-N	482.518	2.178	0	40	JEAB	
COCc1c(C(=O)OCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)oc2ccccc12	13096095	KYOBCSVBOZQTOG-JOCHJYFZSA-N	494.500	2.247	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1ccc(C(N)=O)cc1	13098074	CXDZQKPLKOSNDK-OAHLLOKOSA-N	459.524	2.144	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N1CCC(C(N)=O)CC1	13567063	RMGMQFJHJSUFFJ-UHFFFAOYSA-N	471.579	2.239	0	40	JEAB	
O=C(Nc1ccccc1)C1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1	14239865	XPWUFXFNXYJLCK-UHFFFAOYSA-N	488.585	2.009	0	40	JEAB	
O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NCC1(N2CCOCC2)CCCCC1	14244653	VRWQKMWFPFOVON-UHFFFAOYSA-N	486.613	2.217	0	40	JEAB	
COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC1CC1	14246381	ZUPJXIADYXTQDW-CYBMUJFWSA-N	476.507	2.091	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	15718921	OYVLVQHKXSYSAV-UHFFFAOYSA-N	495.598	2.066	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)c1	16208365	GEESLQYBBOOYKC-LJQANCHMSA-N	462.499	2.454	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](NC3CCN(c4ccc(Cl)nn4)CC3)C2=O)cc1	19890265	VMVYYJIBFLCEOM-QGZVFWFLSA-N	457.918	2.197	0	40	JEAB	
CC(=O)c1ccc(NC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	22996719	YPKHLUVSZKRPFV-UHFFFAOYSA-N	472.567	2.194	0	40	JEAB	
O=C1COc2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2N1	25514335	CEFSZFLWVWBSRE-UHFFFAOYSA-N	479.474	2.240	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C[C@@H](C)O1	26190929	MLHJQJVARWVQFD-BZUAXINKSA-N	478.537	2.004	0	40	JEAB	
CS(=O)(=O)c1ccc2nc(NC(=O)c3nn([C@@H]4CCS(=O)(=O)C4)c4c3CCCC4)sc2c1	27985857	OJTMJQKZRQTANL-GFCCVEGCSA-N	494.620	2.387	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	38752604	RRTDXFZMSJIVNQ-UHFFFAOYSA-N	481.596	2.047	0	40	JEAB	
O=C(NCCC(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21)OCC(F)(F)F	40157979	OTGNJGHNQAIXHW-UHFFFAOYSA-N	463.478	2.429	0	40	JEAB	
CCc1ccc(NC(=O)Cn2nc3n(CCC(=O)N[C@H](C)CC)c(=O)c4ccccc4n3c2=O)cc1	48988820	WFZAOGBXYXEOIP-QGZVFWFLSA-N	490.564	2.317	0	40	JEAB	
CCCCN(C(=O)CNc1ccc(OC)c(OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	62383546	FMLRHHZBNXSQCT-UHFFFAOYSA-N	481.553	2.430	0	40	JEAB	
CC(=O)N1CCC2(CC1)C[C@H](CC(=O)N1CCN(C(=O)[C@H]3CCCO3)CC1)c1ccccc1O2	96268134	UJVYMNSMORETJF-NZQKXSOJSA-N	469.582	2.174	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222616894	HSZUXPVYMLEPAU-MRXNPFEDSA-N	493.557	2.264	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1	408557330	GOGYXNDEEOCGPO-UHFFFAOYSA-N	451.932	2.487	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O	408652692	GTJBDJWHPVYFRV-ZDUSSCGKSA-N	479.411	2.389	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Cl)cc2)CC1=O	408662097	XBXOVPVWCFJPEJ-CYBMUJFWSA-N	475.885	2.032	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1cccc(OC)c1	409111147	BDRUNJLTTADPPH-SADKCHQCSA-N	489.553	2.154	0	40	JEAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@](O)(COc3ccccc3)C2)cc1OCCn1cccn1	585272921	PIJRNWZNYUTOOQ-HHHXNRCGSA-N	494.592	2.445	0	40	JEAB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)n1	8868494	GYEGLNMPMHNVEY-MRXNPFEDSA-N	486.015	2.452	0	40	JEAB	
Cc1cc(C(=O)COC(=O)CNC2=NS(=O)(=O)c3ccccc32)c(C)n1-c1nccs1	9168657	FTTFDLYUIJATBT-UHFFFAOYSA-N	458.521	2.015	0	40	JEAB	
Nc1c(N(C(=O)CCS(=O)(=O)c2ccccc2)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1	9349147	TVOXIRFWNKRADO-UHFFFAOYSA-N	496.589	2.307	0	40	JEAB	
COCc1nnc(NC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1	9426623	MGBDMFPBJZEYHU-INIZCTEOSA-N	457.556	2.223	0	40	JEAB	
Cc1ccc(C(=O)OCc2nc3ccc(Cl)cc3n2CCO)cc1S(=O)(=O)N1CCOCC1	9506958	LAYSAFIPSRLEMJ-UHFFFAOYSA-N	493.969	2.368	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)N(CCc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	12472569	CEIHLHKDEPHSQC-HNNXBMFYSA-N	481.578	2.223	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)CC1	12517359	XGXQKNOXJRSXHM-AREMUKBSSA-N	462.550	2.300	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)CC1	12692748	CYYNJIBXVIZSDQ-WOJBJXKFSA-N	459.568	2.387	0	40	JEAB	
O=C(NC[C@H](c1cccs1)N1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	12752107	UISACBNBHCMZER-FXAWDEMLSA-N	481.615	2.478	0	40	JEAB	
O=C(CS(=O)(=O)c1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1	12760000	FMPFAJAFGKLBRY-QGZVFWFLSA-N	490.559	2.243	0	40	JEAB	
Cc1ccc([C@@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C2=O)cc1	13097724	KIEJLFMDJFBTRD-JOCHJYFZSA-N	476.986	2.379	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	13101183	CTMGZXHCYMKJTL-OAHLLOKOSA-N	468.462	2.169	0	40	JEAB	
COCCn1nnnc1[C@H](c1cccc(OC)c1OC)N1CCN(c2ccc(F)cc2)CC1	13504312	WBPWIGXOFWVJAG-NRFANRHFSA-N	456.522	2.387	0	40	JEAB	
COC(=O)[C@@H](c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	14099601	ASZYXSMKFNTVDL-HXUWFJFHSA-N	466.943	2.332	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	14817844	ZJULYQVVPMPRPR-UHFFFAOYSA-N	493.607	2.134	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3OC(F)F)c2)CC1	16046275	DMMHVEVOLOLNKU-UHFFFAOYSA-N	453.467	2.393	0	40	JEAB	
C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C	16793003	XFQBQOFVBLTNHX-YHUYYLMFSA-N	453.495	2.022	0	40	JEAB	
COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2F)cc1	16955032	IMOZGCWEUALPAG-UHFFFAOYSA-N	482.497	2.113	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCOCC3)cc2c1	19519921	ZHYRYEGJSBUQNI-QHCPKHFHSA-N	476.537	2.392	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1	20039176	DQQRULVUJOOYFM-UHFFFAOYSA-N	489.579	2.153	0	40	JEAB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)C2=O)cc1	30766842	QDSHKHPCLPFMMS-IDJAJCJQSA-N	493.545	2.010	0	40	JEAB	
COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1	32981981	BCRAGLQRCXQDFR-LAUBAEHRSA-N	495.623	2.182	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)C2=O)o1	34835342	WMFQVPMPXHNSLL-MLPAPPSSSA-N	464.814	2.285	0	40	JEAB	
COc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccccc4Br)cnc32)cc1	40478242	MQGQQGDMCUBALQ-UHFFFAOYSA-N	469.299	2.065	0	40	JEAB	
COc1cc(-c2nc3c(=N)n(-c4ccc(Cl)cc4)c(=O)[nH]c3c(=O)[nH]2)cc(OC)c1OC	100937323	WESOQTFYTGXMJP-UHFFFAOYSA-N	455.858	2.228	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1	222664612	NRRIERSXLAQYIL-UHFFFAOYSA-N	466.556	2.438	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222796443	BRJUGPJAJDSPKD-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)c1	222850450	NREGTAZBTVRMCV-UHFFFAOYSA-N	453.586	2.161	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(CN3CCCC3)cc2)cc1OC	224519724	RGFUXOGGDRVHJS-UHFFFAOYSA-N	461.584	2.237	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225363900	HCQMNJHAPUQNGB-SJORKVTESA-N	487.578	2.172	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225590971	VDMDNWDBSVXGLU-MRXNPFEDSA-N	475.542	2.302	0	40	JEAB	
COc1cccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)C(C)C)s3)n2)c1	225619581	VFQTVJPDVBHACA-UHFFFAOYSA-N	452.518	2.012	0	40	JEAB	
CN(C(=O)c1cccc(OCCN2CCCC2)c1)[C@@H]1CCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	257285775	PIUZIUUWZWQILU-KCZVDYSFSA-N	479.585	2.110	0	40	JEAB	
COc1ccc(C)cc1N([C@H](C)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O	260930914	LBMIMJUUNRVYHT-HZPDHXFCSA-N	468.597	2.439	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCN2CCOCC2)c(C)c1	408622447	OPYPEHPUGLCXKY-UHFFFAOYSA-N	473.639	2.294	0	40	JEAB	
COC(=O)c1cn(CC(=O)NCCc2ccc(OC)c(OC)c2)c2cc(F)cc(F)c2c1=O	1889299856	DVLMZEYQFBQGPX-UHFFFAOYSA-N	460.433	2.442	0	40	JEAB	
COc1ccc(-n2ncc3c(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)ncnc32)cc1	1357361	IHGIWBKBFLJBGX-UHFFFAOYSA-N	478.534	2.494	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)Cc1nnnn1C[C@H]1CCCO1)OCCO3	1373812	OSSFJYJUMCTGMI-HXUWFJFHSA-N	489.536	2.062	0	40	JEAB	
CCn1c(SCC(=O)Nc2ccccc2N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C	4093500	PYKCRUNZXSHNNK-UHFFFAOYSA-N	456.572	2.175	0	40	JEAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	6512678	ILLZORZEWNCWNG-AGGMBTAESA-N	489.553	2.154	0	40	JEAB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=S)c1	8770502	FDQKMQCKYRYXKL-KRWDZBQOSA-N	470.503	2.335	0	40	JEAB	
CC(=O)Nc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1	8983113	NWCRLHVAHTTXCL-UHFFFAOYSA-N	480.384	2.483	0	40	JEAB	
COc1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1S(=O)(=O)N1CCCC[C@@H]1C	9254451	LOSCVJOSCCGYQD-AWEZNQCLSA-N	467.569	2.158	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	9290874	OOBCEOGPOBAUTE-FCHUYYIVSA-N	496.564	2.241	0	40	JEAB	
Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CS(=O)(=O)C3)cc1C	9391566	VENKSZQJMUXDDH-UHFFFAOYSA-N	488.591	2.420	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1	9548800	CGPTWGOFNCAIIK-UHFFFAOYSA-N	496.383	2.383	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C\c3ccccc3)CC1)n2Cc1ccc(F)cc1	9714351	YNCCZUBMRMMMPU-YVMONPNESA-N	474.540	2.446	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	9723559	OVDWYPMYJRFLNS-DEOSSOPVSA-N	484.578	2.353	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1	9764198	VRBJYOILWYPUQC-JOCHJYFZSA-N	491.997	2.341	0	40	JEAB	
CCOC(=O)C1=C(Cn2nnc(-c3ccc(OC)c(OC)c3)n2)NC(=O)N[C@H]1c1ccccc1	9780290	GOSXCTDPLPUBDN-FQEVSTJZSA-N	464.482	2.229	0	40	JEAB	
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@H]3[C@H](C[C@@H](C)[C@H]12)OC(=O)[C@H]3CN1CCCCCC1	12296191	GZVMKFUJYSPWJA-JYPUNNSXSA-N	465.587	2.311	0	40	JEAB	biogenic
CCn1c(C)cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C	12795220	WRVHATBKXMIDGU-KRWDZBQOSA-N	463.556	2.330	0	40	JEAB	
Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1	12815449	VQFVDURWMKMMRB-UHFFFAOYSA-N	498.527	2.346	0	40	JEAB	
C[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)N3CCOCC3)nnc12	13085696	UVLNRPRNNVHKIF-IRXDYDNUSA-N	470.599	2.424	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOCC3)c12	16992704	QAJYYUOGMTWZGF-QGZVFWFLSA-N	458.515	2.378	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(=O)(=O)N(C)C)c1	20244919	HFCRQQVYVVTKIF-IBGZPJMESA-N	488.610	2.464	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)NC(=O)N[C@@H]1CC	22139944	SRHCUDKHSWPAFS-OAHLLOKOSA-N	499.973	2.190	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccccc2CN2CCOCC2)cc1	23864991	OKQNGBVKRHFNFP-QHCPKHFHSA-N	457.596	2.297	0	40	JEAB	
COc1ccc(CC(=O)Nc2cccc(Cn3ccnc3)c2)cc1S(=O)(=O)N1CCOCC1	25169743	SAXCTGLMSQTIKR-UHFFFAOYSA-N	470.551	2.142	0	40	JEAB	
COc1ccc(CCNC[C@H](O)COc2ccc(OCC(C)=O)c3c2CCC(=O)N3)cc1OC	31297724	IXJJPGSXJXQFGI-SFHVURJKSA-N	472.538	2.128	0	40	JEAB	in-man
CCOC(=O)C1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3n2CCCOC)CC1	33527050	HOFVAFGDPZMKPJ-UHFFFAOYSA-N	454.527	2.409	0	40	JEAB	
COc1ccc(OC[C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	44908743	GMTUVXMPGIOAOO-BFUOFWGJSA-N	454.932	2.459	0	40	JEAB	
Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)O2	64988384	PTYDSSZGJJCMGT-HXUWFJFHSA-N	470.551	2.349	0	40	JEAB	
NC(=O)COc1ccc(CNC(=O)CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccc2)cc1	71792461	CLVODYMUIWMJCQ-ZEQRLZLVSA-N	450.583	2.296	0	40	JEAB	
O=C(Cn1c(=O)[nH]c2c(-c3ccccc3F)c[nH]c2c1=O)N1CCN(c2ccc(F)cc2)CC1	101270648	VNWDKXUGHAEACR-UHFFFAOYSA-N	465.460	2.312	0	40	JEAB	
COc1ccc(C(=O)NCCSc2nc(C)n[nH]2)cc1S(=O)(=O)NCc1ccccc1	222907304	FEERMKHKXBFWDJ-UHFFFAOYSA-N	461.569	2.122	0	40	JEAB	
COc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)n2)c1	224391720	USMLBYGNPBKFPA-UHFFFAOYSA-N	452.518	2.060	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224656142	QIEBVOUFSGLLRY-GOSISDBHSA-N	478.590	2.382	0	40	JEAB	
COc1cccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)n2)c1	225338958	NHARKEGNDKKPJT-UHFFFAOYSA-N	486.506	2.228	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCSCc1ccco1	225466784	KMXFZIQJLCFBKC-UHFFFAOYSA-N	468.597	2.291	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C	225678705	LIKMGURZJCYDPP-UHFFFAOYSA-N	471.582	2.096	0	40	JEAB	
Cn1cc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)C4CCCCC4)C[C@H]2CO3)cn1	1772594800	YHVYVBUADXRXLL-IBGZPJMESA-N	473.599	2.067	0	40	JEAB	
Cc1cnc(NC(=O)CN2CCC[C@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)s1	2037879381	SNDFUMYMZURINC-RUZDIDTESA-N	497.621	2.357	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)N3CCCCCC3)n2Cc2ccc(F)cc2)n(C)c1=O	1222975	SIIUDNQGBPIALU-UHFFFAOYSA-N	459.547	2.116	0	40	JEAB	
CC(C)(C)NC(=O)NC(=O)COC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F	2653449	ISHKWYBOZOEZGI-SFHVURJKSA-N	491.541	2.109	0	40	JEAB	
CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2S(=O)(=O)N2CCOCC2)n1	6016362	KGHDXXURFGPYMP-UHFFFAOYSA-N	487.003	2.128	0	40	JEAB	
CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1N1CCOCC1	9375930	ZUAQLVWYZCRPKZ-QGZVFWFLSA-N	459.572	2.362	0	40	JEAB	
CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	9440098	CPNVBIPBOYEKQG-IAGOWNOFSA-N	479.624	2.325	0	40	JEAB	
CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(C(=O)OC)Nc3nnnn32)ccc1O	10232318	KAVMJHCIXLEUIU-IBGZPJMESA-N	451.439	2.111	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)COc3cccc(Cl)c3)CC2)c1	10442650	XJBFKIFHHIDFOK-UHFFFAOYSA-N	454.932	2.269	0	40	JEAB	
O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21)N1CCCCC1	11689679	BVAPSWPPOHVKHG-UHFFFAOYSA-N	455.536	2.354	0	40	JEAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(C)=O)cc1OC	12696220	GKCFKNQGPDDPAG-JHGUFWLQSA-N	450.516	2.292	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1=O	12913198	KTTUCWUBRIMINB-JOCHJYFZSA-N	458.540	2.041	0	40	JEAB	
COC(=O)c1cc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ccc1OC	12918731	MVGXPSPRKPRLSF-UHFFFAOYSA-N	487.987	2.413	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)cc1S(=O)(=O)N1CCOCC1	13079199	SNVUUKDDFOZUKE-UHFFFAOYSA-N	468.553	2.132	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C(=O)OC)ccc2C)c1	13146004	JIMRIVWOYGNOIU-UHFFFAOYSA-N	464.540	2.317	0	40	JEAB	
CCOc1cc(CNCCCN2C(=O)NC3(CCCC3)C2=O)ccc1O[C@H](C)C(=O)N(C)C	15184442	BUYMSHNBJFQOQJ-QGZVFWFLSA-N	460.575	2.285	0	40	JEAB	
O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	17847342	POOZHDDGLRONPW-UHFFFAOYSA-N	470.334	2.434	0	40	JEAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(F)cc1	20245384	RJBCOAFWKTWAPE-UHFFFAOYSA-N	485.541	2.402	0	40	JEAB	
CCCOc1c(Br)cc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1OC	20896615	BOHZOYSBPZDBID-ZDUSSCGKSA-N	478.361	2.049	0	40	JEAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	22790849	QMYWVGOGUSRBRI-RCZVLFRGSA-N	496.633	2.178	0	40	JEAB	
O=C1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3cccc(Br)c3)C3CC3)cc2)CCN1	25091023	ITAWSOUHUVAIIB-UHFFFAOYSA-N	492.395	2.374	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c1	32843006	BOGVAKJSWPILGQ-UHFFFAOYSA-N	455.462	2.350	0	40	JEAB	
CC1CCN(S(=O)(=O)c2cc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)ccc2Br)CC1	32970997	VWQCZDHKXFLZHE-GOSISDBHSA-N	493.445	2.177	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2)cc1	35338982	FDFWEJGCRURDKR-UHFFFAOYSA-N	496.589	2.463	0	40	JEAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NC2CCN(CC(N)=O)CC2)cc1	36393183	FCFKKJRCOHOQLD-XMMPIXPASA-N	491.592	2.219	0	40	JEAB	
Cc1nc2c(C(=O)NCCCn3ccnc3)nc(-c3ccco3)cc2n1[C@@H]1CCS(=O)(=O)C1	41105060	IVLOLTRIQBEVGI-MRXNPFEDSA-N	468.539	2.376	0	40	JEAB	
COC(=O)CCn1c(=O)c2c(nc3n(-c4cccc(OC)c4)c(-c4ccccc4)cn23)n(C)c1=O	96306409	NLCKNLQCOMGEDW-UHFFFAOYSA-N	473.489	2.377	0	40	JEAB	
COc1ccccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(C)cc2)C3)CC1	97943646	WLGJDTAZBMYNMT-JOCHJYFZSA-N	461.522	2.465	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	100778975	ZRQRINDWSNDLFI-MVOHMCPASA-N	478.936	2.431	0	40	JEAB	biogenic
COC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(S(N)(=O)=O)ccc21	100876771	SRQTYWAXWBVYCR-LNVKXUELSA-N	459.549	2.143	0	40	JEAB	
C[C@@H](OC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102387009	DFRIGQFLCYNRJR-TVFCKZIOSA-N	450.557	2.404	0	40	JEAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223493887	YHPSZCCEBNNEAW-QGZVFWFLSA-N	487.578	2.173	0	40	JEAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225685306	QXMLKBWCRLMIPI-INIZCTEOSA-N	475.542	2.160	0	40	JEAB	
CN1C(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]21	514290366	YSUDTFZNQDGZSX-CTNGQTDRSA-N	456.499	2.132	0	40	JEAB	biogenic,in-vitro
O=C(O)CCc1ccc2c(c1)CN(Cc1cnc(N3CCOCC3)nc1)CC(=O)NCCCCCO2	643573390	ZRVSVFIYDUCZJI-UHFFFAOYSA-N	497.596	2.012	0	40	JEAB	
CCCN1CCC2(CCOc3cc(C(C)C)ccc3S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N2)CC1	1548889601	HYENEVIWINBLJL-UXHICEINSA-N	479.643	2.077	0	40	JEAB	
Cc1cc(CCC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)nc(C2CCNCC2)n1	2037879684	LHJUJEZZKCXJPS-UPVQGACJSA-N	495.624	2.138	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)NC[C@H]2CCCO2)cc1S(=O)(=O)N1CCCc2ccccc21	2640149	JZZGCANUYBSWEN-LJQANCHMSA-N	488.562	2.289	0	40	JEAB	
CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@@H]34)[C@@H]2C1=O	2707976	BHTSHVJHWUBXDJ-FRZLOBLKSA-N	485.587	2.414	0	40	JEAB	
Cc1cc(C)n(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c(=O)c1	2789876	IEQGVCMWBHALKD-UHFFFAOYSA-N	460.339	2.177	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c(=O)n(C)c1=O	3309543	ICTMUQDZORDMKV-UHFFFAOYSA-N	494.552	2.282	0	40	JEAB	
COc1cc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)ccc1O	8685501	ANRLOIASXUGPOV-RMKNXTFCSA-N	488.562	2.107	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1C(=O)N1CCCC1	9191897	HWBWAXIIWLFBDP-UHFFFAOYSA-N	473.551	2.204	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2c(C)nn(CC(C)C)c2Cl)c(=O)[nH]c1=O	9245538	GRIMELFWWQIXDT-UHFFFAOYSA-N	488.976	2.427	0	40	JEAB	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cc(Cl)ccc1-n1cncn1	9253692	XDYDSQHEXRJQOZ-UHFFFAOYSA-N	467.960	2.184	0	40	JEAB	
CC(=O)SCc1c(CSC(C)=O)n(S(=O)(=O)c2ccc(C)cc2)c(=O)n1C(C)=O	9261883	YGCGQYWMWOWPQW-UHFFFAOYSA-N	456.567	2.415	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)C(=O)Nc3ccccc3OC)C2)cc1	9305187	BVZKXTFPCMQYSP-DLBZAZTESA-N	475.567	2.248	0	40	JEAB	
C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cnn(-c2ccccc2)c1	9620425	MKMPQGUHIJGXSE-LJQANCHMSA-N	483.594	2.352	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)CC1	10097399	RDKRJESLUVAYLB-QGZVFWFLSA-N	464.569	2.018	0	40	JEAB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(C(=O)OC)Nc3nnnn32)cc1	10232259	VXMAUBHTKGQFCU-GOSISDBHSA-N	450.411	2.305	0	40	JEAB	
Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1S(=O)(=O)N(C)C	12680224	NDPRWOBFPRVEKJ-HNNXBMFYSA-N	459.524	2.008	0	40	JEAB	
C[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	12785677	JLWWOORLTNPQJE-OAHLLOKOSA-N	484.534	2.282	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@H]2CC[C@@H](C(F)(F)F)NC2=O)CC1)Nc1ccc(OC(F)(F)F)cc1	12973551	YFQBYUAKZKFEGH-GJZGRUSLSA-N	496.408	2.125	0	40	JEAB	
COc1cc(C(=O)N2CCC(NC(=O)[C@H](Cc3cccc(C)c3)NC(C)=O)CC2)cc(OC)c1OC	13084943	ZTHLNBSGJFYKOO-QFIPXVFZSA-N	497.592	2.489	0	40	JEAB	
C[C@H]1CN(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	13129792	LJYMTGKYGRXVCY-CALCHBBNSA-N	478.542	2.424	0	40	JEAB	
Cc1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1	13150938	BPFIZIYZYQDKIV-LJQANCHMSA-N	479.986	2.255	0	40	JEAB	
CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O	16045282	NFZJXARYWOKTNF-JOCHJYFZSA-N	462.428	2.406	0	40	JEAB	
Cn1c(=O)c(C(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)c(N)n(Cc2ccccc2)c1=O	16050742	CKNIBGPYOHKRCC-UHFFFAOYSA-N	487.512	2.381	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2S(=O)(=O)N(CC)CC)CC1	22248913	ZLPBVVIUIFHKNH-UHFFFAOYSA-N	461.968	2.050	0	40	JEAB	
COCCNC(=O)CN1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)CC1	22933587	BPUYVIXGLNQCCN-OAQYLSRUSA-N	493.564	2.084	0	40	JEAB	
NC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)CC1	26109272	RBJKORAEWWFDLS-UHFFFAOYSA-N	462.399	2.259	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21	32882544	KJIDJXDPVOVYHV-BLLLJJGKSA-N	487.397	2.151	0	40	JEAB	
CN1CCN(CCCNC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)[C@@H](c2ccccc2)C1	33135555	FROLFSKKKORJBV-HSZRJFAPSA-N	463.582	2.247	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	59332376	CSYXVWAULHTSNN-NRFANRHFSA-N	475.586	2.375	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NC[C@@H]1CCN(c2ccccc2)C1	69946941	NWODJBKGOFEHNB-SFHVURJKSA-N	459.568	2.159	0	40	JEAB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(C)ccc21	100872339	SGKZCQQAYOVJCC-FCQUAONHSA-N	475.592	2.420	0	40	JEAB	
C[C@H](C(=O)NCCOc1ccc(Cl)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224112338	ORWJHMUYSHLNRW-CQSZACIVSA-N	454.932	2.461	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c(C)c1C	225566710	LHTBAOQDMSQHFV-UHFFFAOYSA-N	467.613	2.357	0	40	JEAB	
CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H]1C[C@H](O)[C@H](O)[C@H]1n1cnc2c(N)ncnc21	257247850	JAVWKKWNDJLNFA-CAMMJAKZSA-N	454.531	2.129	0	40	JEAB	
COc1ccc(OC)c(N([C@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1	260891007	WHNAMWIXAUEKOJ-GOSISDBHSA-N	491.610	2.007	0	40	JEAB	
COc1c(I)cc([C@H]2NCCC(=O)N2)cc1I	408737844	PDKGGDUGDNYUNG-NSHDSACASA-N	458.037	2.013	0	40	JEAB	
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@@H]4CN(C(C)=O)CCN4C)CC3)n2)s1	585263403	YLCIUWNJMHWXDS-IBGZPJMESA-N	471.631	2.498	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3F)n2Cc2ccccc2)n(C)c1=O	1078302	ZXILTMWCZBHWSW-UHFFFAOYSA-N	453.499	2.352	0	40	JEAB	
Cc1c(NC(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C	3332060	UOGOYANWRLDKBI-HOTGVXAUSA-N	476.489	2.039	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O	8692308	JGDWCRQTGIZZBV-UHFFFAOYSA-N	493.891	2.489	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1	8791969	NHSFRWWBMLGXGX-QHCPKHFHSA-N	473.577	2.423	0	40	JEAB	biogenic
O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12	8949677	KHSFQIFGHMDSBC-UHFFFAOYSA-N	489.509	2.446	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C/C=C\c3ccccc3)CC1)n2Cc1ccccc1	9290770	GFGFQTNRDMTITR-JYRVWZFOSA-N	456.550	2.307	0	40	JEAB	
CCCCc1ccc(-n2nnnc2SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1	9461309	UOQOTLPIBJRTAD-UHFFFAOYSA-N	457.560	2.383	0	40	JEAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCc2ccccc2)CC1	9492655	ZVBFENHLSXUSOD-UHFFFAOYSA-N	472.611	2.031	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)c1cc(F)ccc1F)c(=O)n2Cc1ccccc1	9613434	HMSUISGFLYKTNW-UHFFFAOYSA-N	454.433	2.216	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)n2C[C@@H]2CCCO2)cc1	9783193	JYOODIPQSQVUBG-FQEVSTJZSA-N	495.609	2.364	0	40	JEAB	
COc1ccccc1OCC(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1	9849303	TYKBACOBHVXGMD-UHFFFAOYSA-N	463.473	2.086	0	40	JEAB	
CCN(C(=O)COC(=O)c1ccc2[nH]c(C)c(C)c2c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9964022	QPWYBDZVIAXAKX-UHFFFAOYSA-N	489.532	2.475	0	40	JEAB	
CCOc1ccc([C@H]2NC(=O)NC(CS(=O)(=O)c3ccc(OC)c(OC)c3)=C2C(=O)OC)cc1	10273572	MSFACDDHIVXMTP-OAQYLSRUSA-N	490.534	2.357	0	40	JEAB	
Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1NS(C)(=O)=O	12447425	IDBIIYOXUPEFHN-UHFFFAOYSA-N	464.569	2.274	0	40	JEAB	
CCCn1nc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O	12916826	SKNPGUPONUMSAO-UHFFFAOYSA-N	474.514	2.219	0	40	JEAB	
COCc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	13130538	CMKGRBFFBAIUGO-UHFFFAOYSA-N	476.551	2.382	0	40	JEAB	
Cc1cc(N2CCN(C(=O)[C@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)nc(C(C)C)n1	13984924	KXGZZCATOZPSIY-LJQANCHMSA-N	482.610	2.171	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5cccc(Cl)c5)CC4)ncnc32)cc1	15884186	YIHUZBIVCUERIJ-UHFFFAOYSA-N	485.957	2.383	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	19236462	GBQDXIFBIIYLPM-DEOSSOPVSA-N	489.580	2.390	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1	20032518	WFTSCFDJBLIXSD-UHFFFAOYSA-N	489.575	2.138	0	40	JEAB	
O=C(Cn1nc2c(c1NC(=O)c1cc(=O)c3ccccc3o1)CSC2)NC[C@H]1CCCO1	23139165	ZBOSGDPCNIOWLC-CYBMUJFWSA-N	454.508	2.284	0	40	JEAB	
Cc1cc(=O)n2nc(CSc3nnc(N4CCOCC4)n3-c3ccccc3C)sc2n1	24971877	QCFLUZWPRMKIQN-UHFFFAOYSA-N	455.569	2.477	0	40	JEAB	
O=C(NCC1(N2CCOCC2)CCCCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	32674323	LPDSNQDUDQVPHC-FQEVSTJZSA-N	453.580	2.130	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	35355103	SHJNGFBYERWWOF-JOCHJYFZSA-N	485.606	2.269	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(C)cc(C)c2)CC(=O)N3)CC1	38828290	UFDYYUNGSPDVPY-QGZVFWFLSA-N	467.526	2.231	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	101427910	AQOFWDOOOSLKPH-DTHKZBPFSA-N	480.473	2.366	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223999777	UKAPLHGCGFMPRB-KRWDZBQOSA-N	494.589	2.001	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224119407	KJMLEOZWLXTAJO-HXUWFJFHSA-N	489.594	2.167	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@]3(C)[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	245229258	RZCQDIMGPYXRJS-WLWSCLCHSA-N	486.571	2.393	0	40	JEAB	
CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCCN4CCCCC4)cc3)C2)ncn1	257337007	YQYSTNRIJUKZDZ-SANMLTNESA-N	482.629	2.487	0	40	JEAB	
COc1ccc(OC)c(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)c1	260900000	RIMIJMSJUDUKKM-GFCCVEGCSA-N	465.553	2.410	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccccc1	409117837	OPEWXYBAAQBGNH-LCPUNJGISA-N	459.527	2.429	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2ccc(C)cc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643912985	GAWAGPDGZUGUPK-UBFVSLLYSA-N	478.630	2.249	0	40	JEAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3Cc3ccco3)cc12	1373323	PFUAXWSANDLCHH-UHFFFAOYSA-N	477.569	2.107	0	40	JEAB	
O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)NCc1ccc(F)cc1	3297247	IEFRTRJLHHQJJZ-UHFFFAOYSA-N	465.528	2.396	0	40	JEAB	
O=C1CCCN1Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1	8772272	WUFURVPRZOHERO-UHFFFAOYSA-N	467.591	2.444	0	40	JEAB	
COc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9640078	NNIMFHHURLNGRV-UHFFFAOYSA-N	474.583	2.367	0	40	JEAB	
COC(=O)c1ccc2c(=O)[nH]c(COC(=O)[C@H](NC(=O)Cc3ccccc3)C(C)C)nc2c1	9671305	UNSMJLJFVHXMOK-OAQYLSRUSA-N	451.479	2.136	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	9699569	HBDDFOYPDFNSDH-HNNXBMFYSA-N	469.560	2.403	0	40	JEAB	
CCOc1cc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)ccc1OCC(=O)N1CCOCC1	9884050	DHEVSWUUSNLGHL-UHFFFAOYSA-N	478.448	2.397	0	40	JEAB	
COc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)cc1OC	11665795	UAZSAOWLKIBFAT-UHFFFAOYSA-N	459.510	2.499	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	12677074	GDGNUOMYYCMXPW-UHFFFAOYSA-N	451.570	2.364	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@@H](CCC(=O)O)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@@H]3C2=O)cc1	12874608	SLTZBMBLVKSUKF-SYSFZUQMSA-N	483.908	2.134	0	40	JEAB	biogenic
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1	12993137	KHCZGOCNSYQJED-HXUWFJFHSA-N	489.594	2.441	0	40	JEAB	
O=C(N1CCOCC1)N1CCC(c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)CC1	13083112	DFOOXZUGNPGDRT-UHFFFAOYSA-N	457.922	2.260	0	40	JEAB	
COc1ccccc1CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1	13097917	WJFJZTOTKBODQN-UHFFFAOYSA-N	452.916	2.263	0	40	JEAB	
C[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccc(-n2cncn2)cc1	18159899	WBKMESAVLOTEKJ-MRXNPFEDSA-N	481.582	2.214	0	40	JEAB	
COc1ccc(CCN(C(=O)/C=C/C(=O)O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1	19848437	MTMLUUYDUPIGJD-YVNCXZRQSA-N	452.463	2.048	0	40	JEAB	
COc1ccccc1CNC(=O)COC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O	23673565	YEONEGYYCATTFI-UHFFFAOYSA-N	459.543	2.382	0	40	JEAB	
C[C@@]1(CSc2ccccc2C(=O)NCc2ccccc2CN2CCOCC2)NC(=O)NC1=O	23865234	WIEXOXJSPZAIIB-DEOSSOPVSA-N	468.579	2.139	0	40	JEAB	
C[C@@]1(c2ccccc2Cl)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O	23881276	KZTHGBCCXVGZEQ-NRFANRHFSA-N	463.943	2.328	0	40	JEAB	
CCOc1ccc(NC(=O)CSc2nnnn2CC(C)C)cc1S(=O)(=O)N(CC)CC	24831915	DVPGFSUWWHQZOI-UHFFFAOYSA-N	470.621	2.489	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	32972141	WVNODWSAIPLIDD-MRXNPFEDSA-N	459.977	2.282	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N2[C@H]4[C@H](C)C(=O)C[C@@H]2c2ccco2)cc1	43746782	DHDLGDJICXZNAK-GYGFOJEMSA-N	462.502	2.405	0	40	JEAB	
O=C(NCc1cccnc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945539	VOSUNPPOLFKIAI-NRFANRHFSA-N	451.502	2.110	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4ccccc4n3C)cc2)CC1	100843260	FYWDJXVUJMHHTL-LNVKXUELSA-N	488.591	2.444	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2)cc1	103505482	WKAWUSFAXXHHFZ-UYAOXDASSA-N	455.580	2.203	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1	138632361	YTLPKSUOWGAJMR-MRXNPFEDSA-N	470.478	2.415	0	40	JEAB	
COc1cc(CNC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc(OC)c1OC	223707082	MHWJLSWWUBGKBL-LBPRGKRZSA-N	458.483	2.462	0	40	JEAB	
COc1ccccc1OCCNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1	224323417	STAAGGJGKCXDGT-UHFFFAOYSA-N	466.581	2.247	0	40	JEAB	
Cc1nn(C)cc1C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1	257224753	FDFFGVLFNLEHDD-XMMPIXPASA-N	458.534	2.418	0	40	JEAB	
CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3ccc(F)cn3)CCO2)CC1	257236132	HAXQTHAVHNKBSF-XMMPIXPASA-N	460.525	2.174	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccccc3O)c2=O)=N[C@H]1c1ccc(O)c(OC)c1	408731483	KXNOZGMKJMLWRX-JCAJYURWSA-N	466.515	2.327	0	40	JEAB	
Cc1ncc(CNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(F)c3)c(C)n2)s1	584904709	GZXSPNTWOSSNMG-UHFFFAOYSA-N	453.496	2.237	0	40	JEAB	in-vitro
CC(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)c(C(=O)NCc2ccccc2F)c1	590665906	PGUOOQBXIMLJEY-FQEVSTJZSA-N	474.920	2.475	0	40	JEAB	
CCn1c(O)nc2cc(C(=O)N[C@H]3CCN(Cc4cc(OC)cc(OC)c4)C3)ccc2c1=O	1545471293	AAVCMRFAWAYMGT-KRWDZBQOSA-N	452.511	2.144	0	40	JEAB	
CCOc1cc(C(=O)OCC(=O)Nc2cccc(C)c2)ccc1OCC(=O)N1CCOCC1	8773146	SMUVYTRMVMKJNM-UHFFFAOYSA-N	456.495	2.427	0	40	JEAB	
O=C(CSc1nnc2n1CCCCC2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	8852696	OVBSZGPBIAOORP-MHWRWJLKSA-N	461.613	2.242	0	40	JEAB	
Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c3cc12	8876188	BFFIPTIWWCNIIO-KRWDZBQOSA-N	457.483	2.415	0	40	JEAB	biogenic
CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	8937837	OUHXFWAPZXJJRO-XMMPIXPASA-N	470.501	2.341	0	40	JEAB	
CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c1=O	9576109	QOPYOEHCPWDLSJ-UHFFFAOYSA-N	465.535	2.268	0	40	JEAB	
COc1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1	9632288	QNAJQFKNMPMUSS-UHFFFAOYSA-N	474.564	2.411	0	40	JEAB	
CS(=O)(=O)N(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc2ccccc12	9668595	GXPLOUDGHDHXHD-UHFFFAOYSA-N	487.603	2.139	0	40	JEAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C[C@H]1Sc2ccccc2NC1=O	9730349	OUBKMPWQPKSPJP-GFCCVEGCSA-N	450.494	2.450	0	40	JEAB	
C[C@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	9839530	LGPDTCWOJJKRLR-INIZCTEOSA-N	484.538	2.021	0	40	JEAB	
COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1	11715717	CJUCJDIZPSCJTB-GOSISDBHSA-N	498.598	2.121	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(-n2cccn2)nc1	12515928	JVTSYAVYEGYDGU-UHFFFAOYSA-N	482.566	2.141	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)Cc3ccccc3)c2)C[C@@H](C)O1	12570072	DJEOHWGOCOPHOS-HDICACEKSA-N	460.552	2.300	0	40	JEAB	
C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@@H]1CCCO1	12984429	AQICBUWXVCSGCX-CJNGLKHVSA-N	451.467	2.169	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccccc3)CC2)cc1OC	13085395	ULOOMPWHOXIBJR-NRFANRHFSA-N	453.539	2.172	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc4c(c3)OCCO4)CC2)cc1	13114851	VYOXWTBUHZVYFY-UHFFFAOYSA-N	464.565	2.092	0	40	JEAB	
COCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	13507130	CSBMCIBYMZODCH-QFIPXVFZSA-N	457.527	2.293	0	40	JEAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c1	13691206	ZYMHGBNLQWWRGJ-UHFFFAOYSA-N	454.526	2.207	0	40	JEAB	
O=C(NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21)[C@H]1COc2ccccc2O1	17179113	ARPWRMWRUXWHNQ-XMMPIXPASA-N	499.575	2.105	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1	19973274	KZZPBTMEKHYNRD-HSZRJFAPSA-N	493.543	2.220	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccccc2)CC1	20084020	AQFHZIJEULUTGU-QHCPKHFHSA-N	475.553	2.081	0	40	JEAB	
O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21	21760527	VLHAHFVUERHGKS-UHFFFAOYSA-N	471.366	2.314	0	40	JEAB	
CCCCn1c(CSc2n[nH]c(=O)n2CCC)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	21977418	DNWQJGRKYHNZQN-UHFFFAOYSA-N	469.571	2.322	0	40	JEAB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)N1CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC1)CS2	25341615	BHZVSWOWFAINQR-RDTXWAMCSA-N	478.423	2.280	0	40	JEAB	
C[C@@H]1CCCCN1C(=O)CN1CCN(C(=O)c2ccccc2I)CC1	31208500	ADWMZVUPASMHFG-OAHLLOKOSA-N	455.340	2.450	0	40	JEAB	
CCOC(=O)c1c(NC(=O)Cn2c(=O)c(N(C)C)c(N)n(C)c2=O)sc(C)c1-c1ccc(C)cc1	32739578	FLVWHHXYADJGRN-UHFFFAOYSA-N	499.593	2.356	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	32748254	SASAAIUDXVJGPR-CQSZACIVSA-N	477.514	2.099	0	40	JEAB	
COc1cc(NC(=O)Cn2cnc3nc(N4CCSCC4)sc3c2=O)cc(OC)c1OC	45970684	WTABNLBHTYOAPT-UHFFFAOYSA-N	477.568	2.071	0	40	JEAB	
O=C(NCCNS(=O)(=O)Cc1ccccc1)C1CCN(c2ccc3cccc(O)c3n2)CC1	58003232	ISBGNAKVJKHVGU-UHFFFAOYSA-N	468.579	2.393	0	40	JEAB	
COc1ccccc1CN(Cc1cccs1)C(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C	58027372	FQRKIXIYIDGRIQ-UHFFFAOYSA-N	453.524	2.182	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CC(=O)NC(=O)NCc3ccccc3)C2)cc1	58306765	VSTQEOYTNDKYTH-FQEVSTJZSA-N	458.584	2.011	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCC(N)=O)N[C@]23C(=O)Nc2ccc(Cl)cc23)c1	59489217	QUHJTUQGXNKLPX-LZDDTZTRSA-N	472.929	2.387	0	40	JEAB	biogenic
O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C1=CN2CCS(=O)(=O)N=C2C=C1	62733174	XUTUTDUNJQBZRW-UHFFFAOYSA-N	477.590	2.445	0	40	JEAB	
C[C@H]1CN(c2ccc(NC(=O)Nc3cnn(CC(=O)N4CCN(C)CC4)c3)cc2F)C[C@@H](C)O1	72273999	OYXLPDCPZOHFRF-CALCHBBNSA-N	473.553	2.054	0	40	JEAB	
Cn1nc([C@@H]2CCCN(C(=O)CCn3cnc4ccccc4c3=O)C2)n(-c2ccccc2)c1=O	77100553	LZNKLQVWQLLENC-GOSISDBHSA-N	458.522	2.077	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(=O)c2c1nc(CO)n2CCC	107487261	RXJONEVIPBDIBR-OWSLCNJRSA-N	459.591	2.003	0	40	JEAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)cc1	169702473	YWCKXCYCFNVUGT-BWIRLVFQSA-N	486.571	2.393	0	40	JEAB	
COC(=O)c1cccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	224418340	TXZXAUWRRZMVMB-UHFFFAOYSA-N	482.580	2.005	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cccc(N2CCCC2=O)c1	225646626	NZGDVRNKLKXHHX-UHFFFAOYSA-N	487.578	2.414	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc(C(=O)OC)c1	408582933	GEAYATZQBZVUEH-LLVKDONJSA-N	499.339	2.328	0	40	JEAB	
Cc1ccc([C@@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc(=O)c2O)o1	524731723	INWQDHIFPQRPCP-SOLBZPMBSA-N	465.506	2.035	0	40	JEAB	biogenic
Cc1cc(C)n(CCC(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)c(=O)n1	643566669	HBPWLWBGLCSDFV-UHFFFAOYSA-N	491.548	2.431	0	40	JEAB	
Nc1nccnc1C(=O)N1CCC2(CCCCOCCNC(=O)c3ccccc3OC2)CC1	643571345	HSNDWPNSFDZADR-UHFFFAOYSA-N	453.543	2.291	0	40	JEAB	
CCCn1c(SCC(=O)Nc2ccccc2Br)nc2c1c(=O)n(C)c(=O)n2C	880878	MWTQVKOSPKSDPO-UHFFFAOYSA-N	466.361	2.337	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1	931263	QPWRTJMFMZEYFN-UHFFFAOYSA-N	455.577	2.367	0	40	JEAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCOC)c2ccc(C)o2)cc1	6843592	ZGUXUZHHQCQFGS-LJQANCHMSA-N	485.566	2.439	0	40	JEAB	
CN(CC(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2)S(=O)(=O)c1ccc(Cl)cc1	8631054	OPLCBGDOPPRHKF-UHFFFAOYSA-N	476.841	2.464	0	40	JEAB	
COc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)cc1	9382036	ZRQJDUVCFDRIBR-UHFFFAOYSA-N	482.497	2.113	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)N3CCCCCC3)nc(-c3ccccc3F)nc2n(C)c1=O	9517586	GUGAQYLMSOROST-UHFFFAOYSA-N	457.531	2.328	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)C1=O	9781990	GPKIAIAKQHQFRI-NRFANRHFSA-N	476.942	2.283	0	40	JEAB	
O=C1NCCN(C(=O)c2ccc(Br)cc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1	10153115	MCHILZXQOPAAKO-FQEVSTJZSA-N	485.382	2.129	0	40	JEAB	
C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCCc2ccccc21	10932518	ZZCLQQJHKIPSDV-INIZCTEOSA-N	476.526	2.371	0	40	JEAB	
C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O	12791231	SRZZPQYSTVNIAS-PSLXWICFSA-N	490.549	2.259	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)C[C@H]3Oc4ccccc4NC3=O)cc2)C[C@@H](C)O1	13037803	ITVVYJZZTHBDSI-QEEYODRMSA-N	459.524	2.213	0	40	JEAB	
Cc1ccccc1N1CCN([C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1	13042106	VFUQNRPJFLSLCF-NRFANRHFSA-N	486.638	2.474	0	40	JEAB	
Cc1ccc(CN2C[C@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1	14165121	LOPFTSCCCBDZPX-GOSISDBHSA-N	475.542	2.142	0	40	JEAB	
O=C1C(=O)N(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc21	14230920	OWCVHLYPPZRKGP-UHFFFAOYSA-N	453.442	2.199	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1	14933515	VDFGTOFYEWPBOZ-UHFFFAOYSA-N	454.552	2.291	0	40	JEAB	
C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	15407940	KZVXKGHPIGIWAB-OAHLLOKOSA-N	496.511	2.386	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1	16317721	LRZMQJQSXJFQOS-IBGZPJMESA-N	468.645	2.046	0	40	JEAB	
COc1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(OC)c1	16635909	FAIARRNDVWSJGM-UHFFFAOYSA-N	475.567	2.264	0	40	JEAB	
O=C(N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl)N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl	19203581	OASQPVJKTIMCPD-UWVGGRQHSA-N	493.046	2.343	0	40	JEAB	
C[C@]1(CSc2ccccc2C(=O)N2CCN(CCOc3ccccc3)CC2)NC(=O)NC1=O	24573197	BCSAZHPVUTULJS-XMMPIXPASA-N	468.579	2.214	0	40	JEAB	
NC(=O)C1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)CC1	26113730	YEGJBBJHHOVAJW-IBGZPJMESA-N	463.943	2.020	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccsc1C(=O)OC	35373960	CPYJDJFDKXMPCX-UHFFFAOYSA-N	495.561	2.418	0	40	JEAB	
O=C(N=c1[nH]c2ccccc2[nH]1)[C@@H]1CCCN(C(=O)[C@H]2CS[C@H]3c4ccccc4C(=O)N23)C1	43732648	OAHGMYYGRBDOPI-FOZYCNAUSA-N	461.547	2.432	0	40	JEAB	
CCc1ccc(NC(=O)Cn2nc3n(CCC(=O)N[C@@H](C)CC)c(=O)c4ccccc4n3c2=O)cc1	48988818	WFZAOGBXYXEOIP-KRWDZBQOSA-N	490.564	2.317	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222482448	JEUQJNXCUQOCKG-INIZCTEOSA-N	451.976	2.432	0	40	JEAB	
CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1	222794760	LKIJTVUNXVQKES-UHFFFAOYSA-N	476.551	2.139	0	40	JEAB	
Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)c1	408616076	VKKYBVGLEFCBBP-HXUWFJFHSA-N	464.566	2.439	0	40	JEAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1ccc(F)cc1	408616370	YEKOXYOHBWAZLJ-HRAATJIYSA-N	455.486	2.491	0	40	JEAB	
CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3cc(-c4ccc(F)cc4)n(C)n3)CC2)OC[C@]1(C)O	585267154	AYDPMSGYGQXSRV-GMAHTHKFSA-N	458.534	2.219	0	40	JEAB	
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)cc1OCCn1cccn1	585280880	BEURISFADGJGLZ-DQEYMECFSA-N	471.529	2.487	0	40	JEAB	
C[C@@H](NC(=O)NCc1cccc([C@]2(C)NC(=O)NC2=O)c1)c1nc(-c2cccc(F)c2)no1	1630834110	NMDWRNDECNKHDJ-IPQOISQHSA-N	452.446	2.491	0	40	JEAB	
CC(C)[C@@H](N)COc1cc(Cl)ccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	2037879911	XBSANFHRUUCCSU-OALUTQOASA-N	461.946	2.244	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)NC2CC2)nc2ccccc2c1=O	2633793	BGLSEFHNDKCYTJ-UHFFFAOYSA-N	472.592	2.315	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)N(C)C)nc2ccccc2c1=O	3431848	GVIHQTJLQULWBI-UHFFFAOYSA-N	460.581	2.125	0	40	JEAB	
Cc1cc2cc(CN(CCN(C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1C	6320694	OIPDHUPUBUUKHW-UHFFFAOYSA-N	459.660	2.105	0	40	JEAB	
CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1ccc(N(C)C)cc1	8708541	WNPGEXRFYTXOKA-FOIQADDNSA-N	472.567	2.386	0	40	JEAB	
CCc1nnc(NC(=O)CSc2nc(-c3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)s1	9517500	KUNIJNIAYZGZQC-UHFFFAOYSA-N	483.579	2.147	0	40	JEAB	
CCOCCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)C1	9614762	STXPYKIGXHYHLM-SFHVURJKSA-N	451.589	2.003	0	40	JEAB	
O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9783672	IOVQSLSRMWTZMJ-RMKNXTFCSA-N	494.573	2.249	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)C1=O	9813685	ZMCZXKSWIHZGAI-IZHWHUGBSA-N	466.494	2.373	0	40	JEAB	
O=C(c1cnn(-c2ccccc2)n1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	9813963	FSXDCJCWWFNFRS-UHFFFAOYSA-N	461.913	2.429	0	40	JEAB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)N1CCN(c2ccccc2OC)CC1	9907316	JWVKJAHDCMRPHB-HXUWFJFHSA-N	453.539	2.025	0	40	JEAB	
CC(C)CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9956061	XAOSCDJPPVHSLK-UHFFFAOYSA-N	463.966	2.237	0	40	JEAB	
O=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	10765317	QEGPPHITPGRGIR-UHFFFAOYSA-N	460.943	2.068	0	40	JEAB	
CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1	13074024	CVHZZGLMUHTHOO-DVECYGJZSA-N	477.627	2.423	0	40	JEAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	13715486	WPLLQFKGLZEKQA-FQEVSTJZSA-N	499.586	2.030	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC	16350052	JXAYUKRJJZRYAB-UHFFFAOYSA-N	461.584	2.290	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1	16626956	AGYASRFTNHPBIG-UHFFFAOYSA-N	482.990	2.416	0	40	JEAB	
Cc1ccc(N(Cc2nnc(SCC(=O)Nc3nccs3)n2C)S(C)(=O)=O)cc1	19925981	KPRSFNNNKSZRTA-UHFFFAOYSA-N	452.587	2.277	0	40	JEAB	
O=C(CN1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1)Nc1ccc(OC(F)(F)F)cc1	20639623	YWVFNGGKCXKKHF-UHFFFAOYSA-N	468.476	2.418	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(COC(=O)CCNC(=O)NC34CC5CC(CC(C5)C3)C4)nnc12	22058445	XMCSWXGXYWGWOY-UHFFFAOYSA-N	478.553	2.283	0	40	JEAB	
CCCCN(C(=O)COC(=O)c1sc(-c2ccccn2)nc1C)[C@H]1CCS(=O)(=O)C1	22613193	XKJSCQWSFBOKDV-HNNXBMFYSA-N	451.570	2.486	0	40	JEAB	
O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1	22919939	IMAVYWNVFSDJNH-IBGZPJMESA-N	475.998	2.314	0	40	JEAB	
CC(C)Oc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1	31772985	XFAXWHJTLVKMQS-LJQANCHMSA-N	473.594	2.235	0	40	JEAB	
CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCN(c4ccccc4OC)CC3)cc(C(C)C)nc21	32032084	XPISIWGHYATECI-UHFFFAOYSA-N	451.527	2.199	0	40	JEAB	
CN1C(=O)N(C)C(=O)C2(Cc3c(nc4ccccn4c3=O)N3CC[C@H](Cc4ccccc4)C[C@H]32)C1=O	36384012	OJURCAKFEDVFOL-QUCCMNQESA-N	485.544	2.115	0	40	JEAB	
COc1cc(OC)c(C2=CCN(C(=O)c3ccc4c(c3)S(=O)(=O)N(C)C4=O)CC2)c(OC)c1	40153201	BGEYEHLVYGMGDG-UHFFFAOYSA-N	472.519	2.416	0	40	JEAB	
CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)Cc1nc2nc(C)cc(C)n2n1	57730846	HWXHYCUSYJJDON-GOSISDBHSA-N	461.526	2.111	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccncc4)CC3)O2)cc1	96036712	BXICEHMMGGHZFR-OAQYLSRUSA-N	461.522	2.133	0	40	JEAB	
C[C@H](NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2	102167482	OVEWVTVJIZIPJT-UTYWTXRGSA-N	478.611	2.124	0	40	JEAB	
COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc(C(=O)OC)c1	222853622	DMQBFOIUKFSISG-UHFFFAOYSA-N	490.519	2.473	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223988131	HZUUBALAVXAISL-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224079821	FCFBQZCTCBNPET-SFHVURJKSA-N	489.594	2.167	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225405690	RFCASZNOTVGPKZ-CQSZACIVSA-N	463.943	2.038	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2nc(C)n[nH]2)C2CCCCC2)cc1OC	226013178	NKIBYTTXXLLMMC-UHFFFAOYSA-N	497.643	2.362	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(C)cc2)cc1	408624245	GIAAZUSOQZQMMA-UHFFFAOYSA-N	475.611	2.428	0	40	JEAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)CC[C@@H]2CCCO2)CCO1)N1CCOCC1	585286338	ZBAFEWZVHYDHSW-GBXCKJPGSA-N	464.534	2.010	0	40	JEAB	
O=C(COc1ncnc2sc3c(c12)CCCC3)N1CCN(S(=O)(=O)c2ccccc2)CC1	3446127	LMXZPCCPKCPADW-UHFFFAOYSA-N	472.592	2.482	0	40	JEAB	
C[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)N[C@@H](C)c1ccccc1	8789301	HDDCGSDJDVGCKH-YDHSSHFGSA-N	450.583	2.177	0	40	JEAB	biogenic
CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)Nc4ccccc4C(N)=O)CC3=O)cc2)CC1	9197278	WGXTYDAXWXFLHP-KRWDZBQOSA-N	484.578	2.198	0	40	JEAB	
CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1N1CCCC1	9209248	SHRSYWWFXGGEON-UHFFFAOYSA-N	472.611	2.378	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2NS(C)(=O)=O)NC(=O)N[C@H]1c1ccccc1	9217291	RXFJMNKIHPBXTR-IBGZPJMESA-N	473.507	2.086	0	40	JEAB	
Cn1c(Cc2cccs2)nnc1SCC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9245098	PALPZXOTTPACQD-UHFFFAOYSA-N	478.621	2.463	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)NC3CCC(O)CC3)CC2)cc1	9595239	SLDKZMUFFMKMRB-UHFFFAOYSA-N	485.606	2.175	0	40	JEAB	
COc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)NC(C)C	9815082	YVMHSIRAYOJCMI-UHFFFAOYSA-N	458.540	2.432	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2ccccc2F)CC1	11689604	AQPIORXWRXHGCZ-UHFFFAOYSA-N	463.487	2.245	0	40	JEAB	
COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)cc1	12467110	ZFTZDWTVNKCLRU-UHFFFAOYSA-N	453.524	2.104	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	13132207	KMQDEVDBINCIQD-UHFFFAOYSA-N	496.998	2.192	0	40	JEAB	
CC(C)[C@H](C(=O)NCc1ccco1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150980	IVPFGUSECMYAQB-SIKLNZKXSA-N	495.573	2.046	0	40	JEAB	
Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)cc12	13163463	MIFHBBATZIHGEK-UHFFFAOYSA-N	485.585	2.210	0	40	JEAB	
COc1ccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	13624500	BZSOWMWHIBQMHV-HNNXBMFYSA-N	463.531	2.378	0	40	JEAB	
CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2)C1=O	13685826	MVDKWSJLSJMZKK-UHFFFAOYSA-N	481.571	2.039	0	40	JEAB	
COc1cccc(NS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)c1	13691521	QIDOFAUMVAXUPB-UHFFFAOYSA-N	454.526	2.207	0	40	JEAB	
CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1cccnc1	13720468	UEWLUINCLKACEW-NRFANRHFSA-N	476.574	2.079	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)CC1	14020648	NTJOMKVLFKRMOY-INIZCTEOSA-N	479.986	2.236	0	40	JEAB	
O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1	14115806	MILWAJUGUFTVGZ-UHFFFAOYSA-N	459.915	2.379	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)cc1	14162889	UBSGCGDDDMQBJK-UHFFFAOYSA-N	489.575	2.485	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	19817766	ZBKGDTIHDXHAOC-PKTZIBPZSA-N	480.565	2.228	0	40	JEAB	
COc1cccc(O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	20454327	CFFZTWMUMWFJAX-OAHLLOKOSA-N	450.513	2.131	0	40	JEAB	
CS(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)CC1	20728734	JKSNZHFXQWIRBM-UHFFFAOYSA-N	455.580	2.310	0	40	JEAB	
O=c1cc(CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)nc2sc3c(n12)CCCC3	21625366	AYCNJHUFJOLLEO-LLVKDONJSA-N	452.583	2.287	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O	22333121	PFDBUJOTNPIBAY-HNNXBMFYSA-N	454.570	2.132	0	40	JEAB	
O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1	23675341	WTLSXBNQULHFCB-VOTSOKGWSA-N	491.617	2.352	0	40	JEAB	
Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc1	23995699	PUZVQJWLPDLTKI-NRFANRHFSA-N	480.594	2.349	0	40	JEAB	
CCc1nc(N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2c(n1)c(C)nn2C	28557553	NLZNRZLDMHFYDP-UHFFFAOYSA-N	454.531	2.222	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCC(=O)N[C@H](C)C1CC1	32747305	YNEMUFFPDGVAPG-NXEZZACHSA-N	456.870	2.484	0	40	JEAB	
CSc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)s1	32944956	HUHMWCHAQWRPQI-UHFFFAOYSA-N	458.635	2.130	0	40	JEAB	
CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)n2CC	34858853	VTCYJNKVXVNQBA-UHFFFAOYSA-N	489.642	2.384	0	40	JEAB	
CN1CCN(c2ccccc2NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)CC1	58110064	NKANIHFNMLRPDU-UHFFFAOYSA-N	457.581	2.302	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224548910	HKPGMULGFYYBET-FQEVSTJZSA-N	487.578	2.173	0	40	JEAB	
COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H]4C[C@@H](O)CN4C(C)=O)CC[C@H]3O[C@@H]21	257248066	JBWUDGRRKCCDEW-OKEBKHJFSA-N	458.555	2.143	0	40	JEAB	
CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCO2	408607491	MPGTVJVZQUVQDU-VMPITWQZSA-N	457.552	2.039	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1cc(Cl)c(Cl)cc1Cl	408621445	RXTXWAGZHWBNON-UHFFFAOYSA-N	458.795	2.251	0	40	JEAB	
COC(=O)c1sc(S(=O)(=O)Nc2ccc(C(=O)NC3CC3)cc2)c(C(=O)OC)c1C	589721379	BOWRPIPHIRLAOE-UHFFFAOYSA-N	452.510	2.323	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1	1466968	GQEZGIOHIYZUJK-MUMAZLPKSA-N	454.529	2.256	0	40	JEAB	
CN(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	3334724	FHMSMVNYYITXAO-LJQANCHMSA-N	453.520	2.342	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccc(O)cc3)c2=O)=N[C@H]1c1ccc(O)c(OC)c1	4461425	RBPPNFRWHAUKHS-MRCZTLKWSA-N	466.515	2.327	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1	8826245	AKQPGISISWHGKM-HNNXBMFYSA-N	476.493	2.373	0	40	JEAB	
O=C1Cc2cc(S(=O)(=O)N3CCN(C(=O)c4ccccc4Br)CC3)ccc2N1	8848565	NSYLDSKTFXYAQB-UHFFFAOYSA-N	464.341	2.090	0	40	JEAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1	9034143	DMLCNXOPGJVITG-YCRPNKLZSA-N	459.543	2.289	0	40	JEAB	biogenic
O=C(CCNS(=O)(=O)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9364450	SNIHSQYSEJCQMX-UHFFFAOYSA-N	451.570	2.168	0	40	JEAB	
O=C(Cn1cnc2ccc(Br)cc2c1=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	9580746	RRNOTLGEUMQHBD-HNNXBMFYSA-N	468.373	2.117	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCN(C(=O)c2ccco2)CC1	9912434	ZXRNXUXGIIRSEI-UHFFFAOYSA-N	483.502	2.407	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](SCCOc2ccccc2C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	10013400	LKOCTMAGJHLDOO-BUPNWXMQSA-N	498.550	2.190	0	40	JEAB	
O=C(NCCC(c1ccccc1)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	12793135	OQUZQGLGWQYHRH-HXUWFJFHSA-N	453.564	2.490	0	40	JEAB	
NC(=O)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1ccccc1	12876168	WVPRHYRLBYJIHW-CZUORRHYSA-N	486.413	2.254	0	40	JEAB	
COc1ccc2c(CC(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)coc2c1	13132214	YSKKOTPOCHGBMI-UHFFFAOYSA-N	488.518	2.187	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCc2ccc(OC)c(OC)c2)cc1	13633265	WZDDQCPSOGRQPQ-UHFFFAOYSA-N	450.557	2.472	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)cc1Cl	13686597	QEARPSODVINUBW-LLVKDONJSA-N	474.944	2.471	0	40	JEAB	
N#Cc1ccc(N2CCC(C(=O)OCC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)nc1	14146676	PVSKZNJPRIZGET-UHFFFAOYSA-N	451.502	2.201	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2cn(CC)c3nc(C)ccc3c2=O)c(=O)[nH]c1=O	14228537	KNEQQXBZBCBFMU-UHFFFAOYSA-N	492.536	2.397	0	40	JEAB	
COC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1	14252345	SJYPBTKOCINELC-NRFANRHFSA-N	476.595	2.145	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C)c3nc4ccccc4nc32)cc1S(=O)(=O)NC(C)C	14901187	WTLUWCCNFJMBMX-UHFFFAOYSA-N	455.540	2.422	0	40	JEAB	
Cc1nc2ccccn2c1C(=O)NNC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O	17580652	ABCQOARVINHHPY-RUZDIDTESA-N	470.489	2.024	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)N(C)C)cc1	17913333	UDTIEWJOMXFBAR-QHCPKHFHSA-N	475.611	2.068	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O	20491040	IFDZYPGJGHGUFS-OAHLLOKOSA-N	499.586	2.412	0	40	JEAB	
CCn1c(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	21986866	QPXBULATASAZDG-AWEZNQCLSA-N	484.534	2.034	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)ccc21	24610179	BNGDDWTURUTDRY-UHFFFAOYSA-N	460.531	2.197	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CN3CCN(c4cc(C)nc(C(C)C)n4)CC3)CC2)cc1	27545621	DJJJMPCNGMFRLE-UHFFFAOYSA-N	493.656	2.122	0	40	JEAB	
CCOc1ccc(NC(=O)[C@H]2CCCN(C(=O)N(CC)CC)C2)cc1S(=O)(=O)N(C)C	32913114	VABJCAZFWSKVQZ-INIZCTEOSA-N	454.593	2.448	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2ccc(-n3nccn3)cc2)c1	32927160	DMGZTAPIXWJRJE-UHFFFAOYSA-N	458.544	2.357	0	40	JEAB	
CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccn4)CC3)nnc12	35478651	KNNFLNCQUHHUID-UHFFFAOYSA-N	451.556	2.192	0	40	JEAB	
COc1cc(CN2C(=O)N=C(O)[C@]3(Cc4ccccc4N4CCN(C)C[C@H]43)C2=O)cc(OC)c1	35808563	CVWLZWYHWHZVNJ-SQJMNOBHSA-N	464.522	2.486	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)CC1	36312368	GYSPBWNXUHIBSM-UHFFFAOYSA-N	451.614	2.224	0	40	JEAB	
O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)Nc1ccc2c(c1)OCCO2	62734752	SVVGMUWAUGBZOA-UHFFFAOYSA-N	481.940	2.418	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)CC1	408559463	MEACFOLFKBSLBO-GOSISDBHSA-N	452.573	2.288	0	40	JEAB	
CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)CC1	409341048	CEYVYYUWAJCLHC-XSFVSMFZSA-N	487.578	2.219	0	40	JEAB	
O=S1(=O)C[C@@H](Nc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)[C@@H](O)C1	575424801	NQVRAOJSYDNLMZ-CVEARBPZSA-N	451.353	2.364	0	40	JEAB	
NC(=O)C[C@]1(COc2ccc(Cl)cc2)CN(C(=O)Cn2cc(C(F)(F)F)cn2)CCO1	585287636	ZSZPXMIMDCLFRK-GOSISDBHSA-N	460.840	2.107	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1	1595677	LRGWVGLHVAPOHM-UHFFFAOYSA-N	469.595	2.400	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(C)[nH]c4ccccc34)c2)CC1	2644009	VOGBFPBOPAWFRE-UHFFFAOYSA-N	483.546	2.369	0	40	JEAB	
Nc1nc(N)c(CCCOc2ccc(NC(=O)c3cccc([S@](=O)OF)c3)cc2)c(N)n1	8627310	YECNOKQLGGMKHZ-YTTGMZPUSA-N	460.491	2.411	0	40	JEAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O	8718139	IMJBCQRSQUTBPM-UHFFFAOYSA-N	470.551	2.163	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O	8894848	LOIXKRNLSKHOBG-RUZDIDTESA-N	496.589	2.366	0	40	JEAB	
CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccc4c(c3)OCO4)[nH]c2=O)cc1	9518175	ZYRRQYGHAJARLJ-UHFFFAOYSA-N	497.533	2.140	0	40	JEAB	
O=S(=O)(c1ccc(NC2=NN=C(c3ccc4c(c3)OCCO4)CS2)cc1)N1CCOCC1	9779461	VWVCTYGWURZGIC-UHFFFAOYSA-N	474.564	2.398	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)NCCCC(=O)O)cc1N(C)S(=O)(=O)c1ccc(F)cc1	9849122	CVPROTQQJNSYQL-UHFFFAOYSA-N	458.533	2.411	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1	11442625	CXDNFKASPNNIFK-QGZVFWFLSA-N	480.583	2.208	0	40	JEAB	
COc1ccccc1OCC(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(C)cc2)CC1	11665822	PYFHSFAICVDUEP-UHFFFAOYSA-N	459.510	2.255	0	40	JEAB	
Cc1cccc(-n2c(C)nnc2SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1	12537404	YCRDJTDSPIKLSU-QFIPXVFZSA-N	493.589	2.487	0	40	JEAB	
O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NN1C(=O)NC2(CCCCC2)C1=O	12747695	WLUVIHGWKHTCGO-UHFFFAOYSA-N	474.514	2.455	0	40	JEAB	
O=C(Nc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1)[C@H]1CCCO1	12903527	IDHNJOSUXFLPLR-OAQYLSRUSA-N	457.552	2.092	0	40	JEAB	
Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1C	13121038	JARIUSIGKDZJLI-BKMJKUGQSA-N	495.601	2.277	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cn2nc(-c3ccccc3)oc2=O)CC1	13163841	VACKJHUATKYVON-UHFFFAOYSA-N	450.451	2.109	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508942	BWSJEAYBNJJVKK-HYBUGGRVSA-N	465.554	2.251	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)cc1	14201442	XOAQLWJQOLZJBY-GJZGRUSLSA-N	474.535	2.086	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1	14404803	ADPGPQAAIVDCRY-QFIPXVFZSA-N	488.541	2.295	0	40	JEAB	
CSCC[C@H](C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2ccccc21)N1C(=O)c2ccccc2C1=O	15545475	QLPYNONCZKKUBP-AUUYWEPGSA-N	481.530	2.321	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccccc5)CC4)ncnc32)cc1	15884193	OQODHTGFCLLVTO-UHFFFAOYSA-N	465.539	2.120	0	40	JEAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1C[C@@H]1CCCO1	15971706	SXLZIZRXZLWQEQ-XOFBXQJHSA-N	481.936	2.188	0	40	JEAB	
CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	18231829	KOJALPIQPRIXQK-UHFFFAOYSA-N	466.464	2.328	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	20491748	WVPBBBIAZSFYGP-UHFFFAOYSA-N	485.559	2.024	0	40	JEAB	
C[C@H](OC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)O)C(=O)NC1CCCC1	20883321	OQNGQALXXNDNHL-MMPTUQATSA-N	467.371	2.012	0	40	JEAB	
CCN(CC)[C@@H](CNC(=O)Cn1c(=O)n(CC)c(=O)c2ccccc21)c1cccc(OC)c1	22700826	MYBURLQDRGPTPP-QFIPXVFZSA-N	452.555	2.391	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1	22909082	OXJVLMPUBAIUFW-UHFFFAOYSA-N	458.584	2.194	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\NCCN(C)C)c3ccccc3C2=O)c1	25664549	WQOSNDFUHRRHPO-XLNRJJMWSA-N	470.595	2.396	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C	25702507	FMWXEXRVSVATDR-CZUORRHYSA-N	450.532	2.118	0	40	JEAB	
O=C(c1cccc(CN2C(=O)CNC2=O)c1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1	32371511	DMUSPOSWMHRZLD-UHFFFAOYSA-N	494.939	2.400	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	34851915	MSZATDMJGICJGM-UHFFFAOYSA-N	481.958	2.065	0	40	JEAB	
COc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	44908737	GMTUVXMPGIOAOO-YJYMSZOUSA-N	454.932	2.459	0	40	JEAB	
O=C1[C@@H]2[C@H](C(=O)N1c1ccc(O)cc1)[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(c4ccc(O)cc4)C(=O)[C@@H]3[C@H]12	100485706	OBHDAQCTNRIIMV-XLCLMAPBSA-N	456.454	2.071	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@@H]34)[C@@H]2C1=O	217621500	YIMRWTWFPZWXIE-QFWXKACYSA-N	462.574	2.446	0	40	JEAB	
CCS(=O)(=O)Nc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	224307717	VYIVXJFRFZZRHW-UHFFFAOYSA-N	481.596	2.042	0	40	JEAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224438034	UGGOKBKSEKQTPT-KRWDZBQOSA-N	487.578	2.029	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	224786819	CVXDLYKGABHNRF-UHFFFAOYSA-N	477.608	2.102	0	40	JEAB	
COc1ccc(-c2nc3sc(=Cc4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1OC	254821378	ZILDVJUQJUQFBR-UHFFFAOYSA-N	455.492	2.409	0	40	JEAB	
CNC(=O)c1cccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3cccc(F)c3)CCN2C)c1	257214298	CLMRBDIDUTVYBN-NRFANRHFSA-N	454.546	2.138	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1Cl	260746498	SDWDNABZIDFOKT-HNNXBMFYSA-N	465.959	2.416	0	40	JEAB	
CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2CCCN21	504379400	CLWQBSBRNHEKIC-IDPPLZKOSA-N	459.502	2.405	0	40	JEAB	biogenic
Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	2634275	IFDKOUHGPZALLR-UHFFFAOYSA-N	458.569	2.486	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NN1C(=O)NC2(CCCCC2)C1=O	3444780	NMFWOMQQGXMWSY-UHFFFAOYSA-N	481.534	2.416	0	40	JEAB	
COCCN(C(=O)/C=C/c1nc2ccccc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9172675	NZVGJYPQMOYSOJ-VAWYXSNFSA-N	477.546	2.470	0	40	JEAB	
Cc1ccc(-n2c(C)nnc2SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	9588190	VNZKHRBAMDNAIP-UHFFFAOYSA-N	491.577	2.120	0	40	JEAB	
CN(CCCNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccccc1	9913395	LQJMBZASQIYUDQ-UHFFFAOYSA-N	457.600	2.399	0	40	JEAB	
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2)CC1	10049467	LFDINLYTMDWVGD-UHFFFAOYSA-N	484.004	2.169	0	40	JEAB	
O=C(CN1C(=O)CCOc2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	12789868	SJHMJFMBBSEDRB-UHFFFAOYSA-N	479.558	2.488	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCCCC1	12861008	CZSXIGYWTJIZFF-YWZLYKJASA-N	453.586	2.262	0	40	JEAB	
Cc1ccc(NC(=O)CSCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1	12877415	XXGNEJPRWOJXKD-UHFFFAOYSA-N	473.551	2.096	0	40	JEAB	
O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccc(F)cc2N1	14076081	OLSHZJKAYQRRNN-OAHLLOKOSA-N	451.907	2.438	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](NCC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1	15023290	UBDZTINLFXBWPM-NRFANRHFSA-N	465.554	2.408	0	40	JEAB	
COc1c2c(cc3c1[C@@H](c1c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c1=O)N(C)CC3)OCO2	20412311	SJAKYYQBNZKBOE-KRWDZBQOSA-N	457.870	2.199	0	40	JEAB	biogenic
NC(=O)c1ncn2c(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)cc(-c3ccccc3)nc12	25248416	RTTZSLCLDZCKNK-QFIPXVFZSA-N	488.523	2.438	0	40	JEAB	
Cc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)n(-c2ccccc2)n1	31643710	PXXOHESTYFWBHO-DEOSSOPVSA-N	461.478	2.358	0	40	JEAB	
O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccccc3Br)c2)C1	31773038	ZHXQXYMUIJRTHI-CQSZACIVSA-N	494.410	2.211	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3F)C3CC3)c2)CC1	32741311	QECKMLFBKSGMBY-UHFFFAOYSA-N	459.543	2.483	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccc2c(c1)OCO2	34867469	KRXUZBUGALCZIP-UHFFFAOYSA-N	471.457	2.379	0	40	JEAB	
CC(C)CCNC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)CC1	40146887	BYRQOGSQBRSXGX-RTBURBONSA-N	479.643	2.499	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21	100876789	MWTZPMKNJFVDTB-LNVKXUELSA-N	455.517	2.418	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c1	222626185	IAQBSWTZSPNRHE-HNNXBMFYSA-N	499.586	2.090	0	40	JEAB	
CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc(OC)c1)S(C)(=O)=O	224746719	MRIVENPDPOECIR-QHCPKHFHSA-N	475.611	2.388	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225791851	ZCMMHQLXEWMAHQ-UHFFFAOYSA-N	483.587	2.212	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1	225928690	KDSKQCZRBRQUTK-UHFFFAOYSA-N	453.586	2.121	0	40	JEAB	
CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1	408546943	HQQHVXDKXLHTSJ-UHFFFAOYSA-N	493.607	2.469	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)sc(C(N)=O)c1C	559156665	LNAIMVQNJXEDMX-UHFFFAOYSA-N	486.594	2.473	0	40	JEAB	
CCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12	2315052	KREYQEYDWMIWQD-GOEBONIOSA-N	498.561	2.060	0	40	JEAB	
Cn1ncc(Br)c1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	2803118	GUFKTYUIJOIOGY-LBPRGKRZSA-N	459.341	2.039	0	40	JEAB	
CCn1c(=O)c(C(=O)CN(C)CC(=O)Nc2c(C)cccc2C)c(N)n(Cc2ccccc2)c1=O	3588192	IZQIBXQFSLJLGI-UHFFFAOYSA-N	477.565	2.030	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CS[C@H]1CCS(=O)(=O)C1	9057920	HKURNYSDDFWZLX-HNNXBMFYSA-N	476.642	2.119	0	40	JEAB	
Cc1cc(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)c(C)n1C[C@@H]1COc2ccccc2O1	9222608	FWTSNROSQLJESO-GOSISDBHSA-N	485.562	2.240	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(OC)cc(OC)n3)cc2)cc1	9260592	YADWIFKLTMHZGU-UHFFFAOYSA-N	480.524	2.104	0	40	JEAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc(-c3cccc(Cl)c3)no2)C1=O	9536414	VUROTVWTDVQLBO-HXUWFJFHSA-N	450.846	2.333	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2cn3cc(Cl)ccc3n2)cc1	9633075	JUYVCXNJHDWPGT-UHFFFAOYSA-N	450.904	2.310	0	40	JEAB	
CCOC(=O)C1=C(CSCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)NC(=O)N[C@@H]1C	10447277	WJMVWACHLJUMTG-OAHLLOKOSA-N	474.583	2.115	0	40	JEAB	
O=C(C(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1)c1c[nH]c2ccccc12	11665865	GCZICZCXGKOEEQ-UHFFFAOYSA-N	470.468	2.362	0	40	JEAB	
COC(=O)[C@@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	12874606	NISGKCIBHYQYGC-HXUWFJFHSA-N	468.641	2.377	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)CSc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12903902	IVKFCKJCHGZOGX-UHFFFAOYSA-N	496.589	2.492	0	40	JEAB	
CN(C(=O)COc1ccc(F)cc1Br)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12916258	SWFCRSZKFGREMM-UHFFFAOYSA-N	477.290	2.111	0	40	JEAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@@H]1CCCO1)[C@@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccc(F)cc21	15972557	VQDDDVAUCSOBHN-SARUBHRKSA-N	488.519	2.449	0	40	JEAB	
CCn1c(CN2CCN(C(=O)c3cccs3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21	21904860	CFZGQCUSSVAPFJ-UHFFFAOYSA-N	461.613	2.326	0	40	JEAB	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)N1CCN(S(C)(=O)=O)CC1	24509697	YJFHKAQITSVPIE-HNNXBMFYSA-N	465.597	2.496	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)C1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1	26658795	LXSOLZNYEYKXSY-QHCPKHFHSA-N	476.577	2.447	0	40	JEAB	
Cc1oc(-c2ccccc2)nc1CCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	62640157	OCPSZQXPUBWOLF-UHFFFAOYSA-N	491.591	2.192	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccoc4)CC3)O2)cc1	96036706	DRTMUZHBMWJWJJ-HXUWFJFHSA-N	450.495	2.331	0	40	JEAB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	103957828	GTKSQXWEKXVIIJ-OSWDYAJGSA-N	457.530	2.018	0	40	JEAB	
C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	123187361	ZFFFJLDTCLJDHL-PKRYCBOFSA-N	496.641	2.304	0	40	JEAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1	222765946	LBRVYNAOFNFZLU-QGZVFWFLSA-N	471.579	2.472	0	40	JEAB	
COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1	222832975	AUFIYUSVSDKQOS-UHFFFAOYSA-N	454.932	2.411	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)NC)ccc2C)ccc1OC	222925546	HOAGVPCVLRZUSB-UHFFFAOYSA-N	469.585	2.195	0	40	JEAB	
CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)ccc21	225094134	TXRROOZFZRHADO-UHFFFAOYSA-N	477.564	2.365	0	40	JEAB	
CCOc1ccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(OC)cc3)n2)cc1	225596433	PEXMCPDTLHNLGM-UHFFFAOYSA-N	460.512	2.081	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)n1	225997121	BYFVCKLUZFQANO-UHFFFAOYSA-N	459.597	2.255	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1	408612903	ZMVVORHVMMGCJT-ZDUSSCGKSA-N	466.512	2.195	0	40	JEAB	
Cc1cccc(OC[C@]2(O)COCCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)c1	585271728	JLCIXDMLJCBHPP-AREMUKBSSA-N	456.583	2.348	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)CCN2C(=O)S/C(=C\c3cccs3)C2=O)cc1	2644221	RMINAGBTYISMEU-VBKFSLOCSA-N	465.578	2.181	0	40	JEAB	
NS(=O)(=O)c1ccc(CCN(CC(=O)Nc2ccccc2)CC(=O)Nc2ccccc2)cc1	3289185	GKUVJDPQAQQEFA-UHFFFAOYSA-N	466.563	2.456	0	40	JEAB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O[N+](=O)[O-])CC[C@]34CO[N+](=O)[O-])[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	9033830	CHJQNSQIFMQVEP-HZXDTFASSA-N	496.513	2.124	0	40	JEAB	biogenic
COc1ccc(C)cc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1=O	9342265	PAJHBAOKMHLFFR-QGZVFWFLSA-N	473.551	2.016	0	40	JEAB	
COCCCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1	9481164	QRVLWAKBQQAFPE-HNNXBMFYSA-N	458.993	2.030	0	40	JEAB	
Cc1ccccc1-c1nc(SCC(=O)N2CCCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1	9517485	YYEGZFIKMLKHNG-UHFFFAOYSA-N	453.568	2.497	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCc3nc4ccccc4[nH]c3=O)CC2)cc1	9869658	QBEGVFFQLXYTJZ-UHFFFAOYSA-N	454.552	2.087	0	40	JEAB	
COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1	10030535	FIUVEMPYFLZCGG-IBGZPJMESA-N	476.551	2.257	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NS(=O)(=O)c2ccc(C(N)=O)cc2)c1	12557020	XBRCKYSNOGERIU-UHFFFAOYSA-N	469.585	2.404	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)n(C)c1=O	12604167	IJWIVKCGKNVBPJ-UHFFFAOYSA-N	452.452	2.049	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1OC	12635346	IRPGFIIBNZHVMH-UHFFFAOYSA-N	468.597	2.446	0	40	JEAB	
CCCCn1c(N)c(N(C)C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c(=O)[nH]c1=O	13102611	QPQVMMFSRFUYOG-UHFFFAOYSA-N	474.521	2.203	0	40	JEAB	
C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	13163533	GVXORQMHGDHKPZ-HOTGVXAUSA-N	497.668	2.143	0	40	JEAB	
CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1	14185670	NRXODEJOZQZGSV-HSZRJFAPSA-N	472.567	2.466	0	40	JEAB	
O=C([C@H]1CN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)c2ccccc2O1)N1CCOCC1	14239160	AGIMJMVUGGMXJF-HXUWFJFHSA-N	466.469	2.461	0	40	JEAB	
COc1ccc(C(=O)CSc2nc(=O)n([C@@H]3CCS(=O)(=O)C3)c3c2CCC3)cc1OC	21800765	DYRVGFBSOBNLAH-CQSZACIVSA-N	464.565	2.084	0	40	JEAB	
C[C@H]1CCc2c(sc3nc(CCC(=O)NCCc4ccc(S(N)(=O)=O)cc4)[nH]c(=O)c23)C1	21882454	DJZLSDVPDXELTP-ZDUSSCGKSA-N	474.608	2.048	0	40	JEAB	
CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(Cc2ccccc2)CC1	22252899	GDWNGGUCWSVFSH-UHFFFAOYSA-N	461.584	2.448	0	40	JEAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)N1CCN(Cc2ccncc2)CC1	22312675	ZXFQXLDZAYMGPZ-HSZRJFAPSA-N	482.581	2.455	0	40	JEAB	
O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCC1(N2CCOCC2)CCCCC1	23674616	KDPGMMMUWCJFLH-UHFFFAOYSA-N	469.552	2.374	0	40	JEAB	
CCn1c(N2CCN(C(=O)COc3ccccc3F)CC2)nc2cc3c(cc2c1=O)OCCO3	28558532	PHESOGUBYNMSTL-UHFFFAOYSA-N	468.485	2.054	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)Nc1nccs1	32124426	XPTGVMXJBQLPMN-SGTLLEGYSA-N	459.528	2.040	0	40	JEAB	biogenic
CN(C)C(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1	36359350	NAEHMRYVRQFGFK-QHCPKHFHSA-N	463.538	2.252	0	40	JEAB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NC2CCN(CC(N)=O)CC2)cc1	36393182	FCFKKJRCOHOQLD-DEOSSOPVSA-N	491.592	2.219	0	40	JEAB	
COc1ccc(C(=O)N2CCC(CNC(C)=O)CC2)cc1S(=O)(=O)N1CCCCCC1	48288772	NQDAPOVGQWDMAL-UHFFFAOYSA-N	451.589	2.248	0	40	JEAB	
O=C(Cn1nc2c(N3CCOCC3)nccn2c1=O)Nc1cc(C(F)(F)F)ccc1Cl	49399983	GIHSYMHVUMQJEE-UHFFFAOYSA-N	456.812	2.039	0	40	JEAB	
COc1cccc2cc(C(=O)N3CCc4nc(NC(=O)c5cnccn5)sc4C3)c(=O)oc12	77196266	TXLDIFSPWAFQEG-UHFFFAOYSA-N	463.475	2.499	0	40	JEAB	
CCn1cc(C(=O)N2CCN(c3ccc(-c4noc(C)n4)cn3)CC2)c(=O)c2ccc(C)nc21	90558840	AMOXHNJZWQRWGB-UHFFFAOYSA-N	459.510	2.441	0	40	JEAB	
C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCc1nnnn1-c1ccc(S(C)(=O)=O)cc1	95954525	BKOOGQHJISWZPD-CYBMUJFWSA-N	493.542	2.009	0	40	JEAB	
COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4cccn4C)CC3)O2)c1	96036654	MKWYWPRFDROIMB-OAQYLSRUSA-N	463.538	2.077	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NC1CCCC1	101488188	DSYSMHKIOXQNTO-YESZJQIVSA-N	453.580	2.474	0	40	JEAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)n2)cc1	223027505	PRNGMRSYRPNPOU-UHFFFAOYSA-N	486.506	2.228	0	40	JEAB	
Cc1ccc(C)n1-n1c(CCCN2C[C@H](C)N[C@@H](C)C2)nnc1CCCN1C[C@H](C)N[C@H](C)C1	225153561	JMPKSSQQNXNXKR-MYGLTJDJSA-N	470.710	2.237	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccco3)c3sc(=O)[nH]c3S[C@H]12	245227646	LPGFHJNTNQBCKA-IHDGZJERSA-N	460.533	2.368	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H]2CO[C@@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2O)cc1	514289103	OTJRCQODRXMNDQ-FDFHNCONSA-N	499.555	2.243	0	40	JEAB	biogenic,in-vitro
C[C@H](NC(=O)NCc1cccc([C@]2(C)NC(=O)NC2=O)c1)c1nc(-c2cccc(F)c2)no1	1630834112	NMDWRNDECNKHDJ-YTEVENLXSA-N	452.446	2.491	0	40	JEAB	
CC(C)[C@H](NC(=O)CNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O	2123391	ZLBYSHDOWOXWLV-QHCPKHFHSA-N	452.463	2.180	0	40	JEAB	biogenic
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ncc(Cl)cc1Cl	3257227	BHHKVLHWDSPDBJ-UHFFFAOYSA-N	474.322	2.205	0	40	JEAB	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccs4)CO[C@H]23)cc1	4235831	SLZMMRVDTYXKPK-BURFUSLBSA-N	452.510	2.013	0	40	JEAB	biogenic,in-vitro
O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C[C@@H]1CCCO1)NC1CC1	4373310	FVTUTTFGFDOURF-SFHVURJKSA-N	491.639	2.279	0	40	JEAB	
COC(=O)c1cc(C(O)(c2ccc(O)c(C(=O)OC)c2)c2ccc(O)c(C(=O)OC)c2)ccc1O	5811522	PYBWMVOTCMEAJR-UHFFFAOYSA-N	482.441	2.447	0	40	JEAB	
Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)NC1=NCCS1	9263960	VXUYLOJNSWDLAL-UHFFFAOYSA-N	458.491	2.326	0	40	JEAB	
COc1cccc(-n2cnnc2SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c1	9368702	MEIHQUCOPVAAKI-KRWDZBQOSA-N	450.586	2.326	0	40	JEAB	
CN(Cc1ccccc1N1CCOCC1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	9477136	DQQZARCGPYSVSR-UHFFFAOYSA-N	487.622	2.135	0	40	JEAB	
CCOC(=O)NC(=O)CN(CC)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1	9493125	CQKLJWGACRPJKE-UHFFFAOYSA-N	477.539	2.255	0	40	JEAB	
CC(C)C[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1	9951722	LLBPSRCKBCZBTQ-AWEZNQCLSA-N	484.928	2.275	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5C)CC4)ncnc32)c1	10256551	YSGHHFGRAONDPF-UHFFFAOYSA-N	479.566	2.347	0	40	JEAB	
Cc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(C)o1	10283997	DGLZKBILSVPQQB-UHFFFAOYSA-N	456.904	2.366	0	40	JEAB	
C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NCCc3ccccc3)c3ccccc32)C[C@@H](C)O1	10460722	ZTFHJBNMFUGXQU-BGYRXZFFSA-N	497.617	2.410	0	40	JEAB	
CCOC(=O)c1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	11037056	NRQQEWHAHFZZBY-UHFFFAOYSA-N	465.959	2.462	0	40	JEAB	
COC(=O)c1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)sc2c1CCC2	11315790	RPFJXJZCAKVZGC-HSZRJFAPSA-N	485.518	2.200	0	40	JEAB	
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@H]3[C@H](C[C@@H](C)[C@@H]12)OC(=O)[C@@H]3CN1CCCCCC1	12296190	GZVMKFUJYSPWJA-YKMHPHNMSA-N	465.587	2.311	0	40	JEAB	biogenic
COc1ccc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(C)=O)cc1OC	12696227	GKCFKNQGPDDPAG-DJUNRCNWSA-N	450.516	2.292	0	40	JEAB	
O=C([C@H]1CCCN(c2cnccn2)C1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	12918742	XTCVHTFOYQTXOU-INIZCTEOSA-N	499.515	2.125	0	40	JEAB	
O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12927709	PISBHHHWDNCGRN-HXUWFJFHSA-N	466.469	2.319	0	40	JEAB	
COCCn1nnnc1[C@H](c1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1	13504286	SURVEXPWPCOAIB-QFIPXVFZSA-N	456.522	2.387	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3ccccc3OC)CC2)cc1	13633369	IBOWCPJZZNPOCM-UHFFFAOYSA-N	461.584	2.453	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC	15364287	PJQLQBMTCPLKCC-UHFFFAOYSA-N	454.570	2.098	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3COc4ccc(Cl)cc4C3)CC2)cc1OC	16501496	MHSXLVAJOKYTPU-INIZCTEOSA-N	480.970	2.441	0	40	JEAB	
CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2=O	32636513	LBIYXAWFRHUDBH-UHFFFAOYSA-N	458.559	2.481	0	40	JEAB	
C[C@@]1(c2ccccc2C(F)(F)F)NC(=O)N(CN2CCN(CC(=O)N3CCCCC3)CC2)C1=O	32935497	NOUFUKDVDOXMQQ-QFIPXVFZSA-N	481.519	2.060	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccc4c(c3)OCCO4)c2)CC1	36440970	BPEVQHNHYHOTSA-UHFFFAOYSA-N	494.013	2.410	0	40	JEAB	
CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@@]21O	49604891	CBIBKNBSAQKIMT-CXPXNAAHSA-N	460.571	2.315	0	40	JEAB	biogenic
O=C(CN1CCN(c2ccc(F)cc2)CC1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1	57369556	XJQNTSBHQYJDSX-IBGZPJMESA-N	451.589	2.225	0	40	JEAB	
C[C@@H](NC(=O)c1ccccc1F)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1	57773710	JBROGTTZTSFZBC-QGZVFWFLSA-N	451.502	2.055	0	40	JEAB	
COC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	57991063	LRSFLMNMEWJXJI-UHFFFAOYSA-N	466.581	2.225	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	95545649	JHLGMFGCMBZSSD-CALCHBBNSA-N	457.527	2.210	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CC(=O)O)C(=O)[C@H]34)[C@H]12	101175302	BUFQNSODZOQQLO-OKVPCYSKSA-N	472.544	2.003	0	40	JEAB	
CCOc1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N1CCCC1	102916276	OFMKMFHIVULABE-QZTJIDSGSA-N	475.567	2.150	0	40	JEAB	
O[C@H]1CN(Cc2cccc(C(F)(F)F)c2)CCCCc2ccccc2OC[C@@H](O)[C@@H](O)[C@@H]1O	643584490	OEXVYGSTSZFYLU-KKSHJYNMSA-N	469.500	2.366	0	40	JEAB	
COc1ccc(OC)c(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1	932158	MYHIULRKZNOVNK-UHFFFAOYSA-N	459.528	2.148	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)CC2	2644831	RJBZFGHBDQVWRO-UHFFFAOYSA-N	480.348	2.442	0	40	JEAB	
O=c1c2cc3c(=O)n(CCOc4ccccc4F)c(=O)c3cc2c(=O)n1CCOc1ccccc1F	3143400	SAKWSSGTHZSVRN-UHFFFAOYSA-N	492.434	2.349	0	40	JEAB	
O=c1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)nc2sccn12	3405417	YUVRFFZQWNRPEL-UHFFFAOYSA-N	491.576	2.119	0	40	JEAB	
CC1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C[C@H]2CCCO2)CC1	6148977	ZVJVSEYJRFNHDP-VGOFRKELSA-N	466.542	2.286	0	40	JEAB	
Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1	8594379	XVCMSMHFHAVUBT-UHFFFAOYSA-N	489.623	2.478	0	40	JEAB	
CC(C)CN(C(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1)[C@@H]1CCS(=O)(=O)C1	8753230	VYGONRQOKHOJLP-MRXNPFEDSA-N	475.596	2.285	0	40	JEAB	
COc1ccc(N[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1S(=O)(=O)N1CCOCC1	8825216	POHWQRWFDCGUPC-SFHVURJKSA-N	493.969	2.422	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(OC)c1	9096923	QRLJXHDJVVQICA-UHFFFAOYSA-N	498.941	2.174	0	40	JEAB	
Cc1ccc(NC(=O)COc2ccc(-c3nnco3)cc2)cc1S(=O)(=O)N1CCOCC1	9119471	HLMMMHYZLIMZHC-UHFFFAOYSA-N	458.496	2.083	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	9391879	IRPXYQMTJPMJBL-UHFFFAOYSA-N	478.523	2.072	0	40	JEAB	
CCc1cccc(OC[C@@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1	10385188	LKRNEDPLFCDINP-FQEVSTJZSA-N	477.565	2.072	0	40	JEAB	
CCNc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1	10512655	IUMJMQWBRLZDHQ-UHFFFAOYSA-N	455.558	2.187	0	40	JEAB	
CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1	10601412	OZZHULKACWVSOM-MRXNPFEDSA-N	461.540	2.005	0	40	JEAB	
CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)NCc1ccc(F)cc1	12767422	XNTXCGZALDIPAS-UHFFFAOYSA-N	451.296	2.485	0	40	JEAB	
Cc1ccc(N[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	12810521	DGNMWKYNOSRCNG-NRFANRHFSA-N	486.638	2.161	0	40	JEAB	
COc1ccc(-c2n[nH]c(SCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)n2)cc1	12872183	QYLCKEJCVNCRHC-FQEVSTJZSA-N	495.561	2.083	0	40	JEAB	
CCC(C)(C)NC(=O)[C@H](C(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13150933	HMYUXCCERJZZDY-NQIIRXRSSA-N	467.632	2.302	0	40	JEAB	
Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1	14154425	MWOJPJNXSDIZMX-SFHVURJKSA-N	495.623	2.118	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1	14164168	AZBMGIKCMXNFKB-SBUREZEXSA-N	455.536	2.041	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H](C)Oc2cccc(Cl)c2)c(=O)[nH]c1=O	14506667	SIFVCDQHMLWGJV-HNNXBMFYSA-N	472.929	2.419	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1	19937988	FTQDLHCHXUKUBG-UHFFFAOYSA-N	489.575	2.485	0	40	JEAB	
CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)CCNC(=O)C(C)(C)C)CC1	22523532	BKHXVDGZGHLKTC-UHFFFAOYSA-N	495.690	2.350	0	40	JEAB	
COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cccnc2N2CCOCC2)CC1	31778295	DRXQAVZUOJWUEW-FQEVSTJZSA-N	458.946	2.244	0	40	JEAB	
COc1cc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C)cc3)c2=O)cc(OC)c1OC	40478035	HQOYXPKRYSNNNS-UHFFFAOYSA-N	464.482	2.009	0	40	JEAB	
O=C([C@@H](Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1)N1CCN(c2ccccc2)CC1	52518732	IHEJOFSBMAAXSE-XMMPIXPASA-N	466.607	2.158	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1cccc(OC)c1	57414624	ATQHBKNECNOZGU-QHCPKHFHSA-N	466.538	2.307	0	40	JEAB	
COC(=O)c1ccc(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)cc1	57505967	LOOWGTLTIGNDIW-UHFFFAOYSA-N	472.505	2.187	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1	103126019	WPAUTAIOICUDKJ-QWVLCHBDSA-N	469.563	2.442	0	40	JEAB	
Cc1cc(O)c2c3c1C(=O)[C@H]1c4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)O5)[C@@]3(COC2=O)[C@@H]1O	225418794	GAFJDGLSFUKNRZ-PKHVTESESA-N	460.394	2.217	0	40	JEAB	biogenic,in-vitro
Cc1nn(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1Br	8397241	NUFYRPKFLZGGCV-UHFFFAOYSA-N	455.378	2.186	0	40	JEAB	
CCn1c(CSCC(=O)NC(C)(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9439001	PZKVRKVCHVHEBI-UHFFFAOYSA-N	454.618	2.225	0	40	JEAB	
C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCCC1	9467869	SDHGBVHRSQDTFS-HNNXBMFYSA-N	460.508	2.426	0	40	JEAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1cccc(F)c1	9519748	YHGCVVPBKXBNRA-UHFFFAOYSA-N	459.499	2.052	0	40	JEAB	
CC(C)(C)NC(=O)CNC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1	9536658	JYUUXYDTUFMYCT-KRWDZBQOSA-N	473.599	2.144	0	40	JEAB	
O=C(c1ccccc1S[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	9548863	KDZYCYNXSGQACQ-MRXNPFEDSA-N	498.623	2.252	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Cl)c1	9625977	RIRQPZXNDWQLLE-UHFFFAOYSA-N	485.965	2.131	0	40	JEAB	
O=C(C[C@H](C(=O)O)N1CCCCC1)Nc1ccc(NC(=O)C[C@H](C(=O)O)N2CCCCC2)cc1	10434175	MAQRLGNCVJIFJH-WOJBJXKFSA-N	474.558	2.222	0	40	JEAB	
CCCS(=O)(=O)N1CCC[C@H]1C(=O)OCc1nc2ccccc2c(=O)n1Cc1ccco1	11579914	AZBSVFDARHQIDK-IBGZPJMESA-N	459.524	2.285	0	40	JEAB	
CCOC(=O)CCCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1	12660371	XCKAUGFBZFREIO-UHFFFAOYSA-N	496.969	2.435	0	40	JEAB	
CN(CC(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	12931782	NYLVWTFFYQFKAW-FQEVSTJZSA-N	469.966	2.289	0	40	JEAB	
COCCNC(=O)[C@H](c1ccncc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21	13509297	MIFJJSFDZCRBMZ-VWLOTQADSA-N	472.549	2.402	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccco1	13623824	LVOPHVGUPQYIEO-JXFKEZNVSA-N	465.547	2.277	0	40	JEAB	
O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1cccc2ncccc12	13726458	PLXHTYHVFHNYIR-QGZVFWFLSA-N	452.536	2.390	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(OC)cc5OC)CC4)ncnc32)cc1	15884046	GBQYMOCDPBVZEJ-UHFFFAOYSA-N	475.509	2.199	0	40	JEAB	
Cc1ccc(-n2c(S[C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)nc1	18439486	ZFPOTFKIKMXSFK-HOTGVXAUSA-N	472.592	2.215	0	40	JEAB	
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1	20392361	OVUNHECPOQUODP-UHFFFAOYSA-N	485.585	2.098	0	40	JEAB	
C[C@@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C[C@@H](C)O1	20533263	QJFSCGKIRDNLJJ-CHWSQXEVSA-N	466.369	2.398	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1nc(-n2cnnc2)ccc1Br	21721284	MFBHOJPYQBWCQG-UHFFFAOYSA-N	477.344	2.462	0	40	JEAB	
CCOC(=O)N1CCN([C@H](c2ccccc2OC)c2c(O)cc(C)n(CCOC)c2=O)CC1	22697616	IRQCTOODRZHAJR-JOCHJYFZSA-N	459.543	2.381	0	40	JEAB	
Cc1noc(C)c1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	23293204	HUKNSECKGPOGAI-UHFFFAOYSA-N	462.572	2.484	0	40	JEAB	
C[C@H](NC(=O)CN(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C)c1ccc2c(c1)OCCO2	24832264	AWULUYARHQGFSC-IRXDYDNUSA-N	466.538	2.331	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nccc(C(F)(F)F)n1	26478366	UWLCAJOUBWADIY-UHFFFAOYSA-N	450.464	2.485	0	40	JEAB	
Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)N3CCC(C(N)=O)CC3)n2)cc1	32616091	KWPWZVNNQLCQCT-IBGZPJMESA-N	495.605	2.412	0	40	JEAB	
COc1cc2ncn(CCCC(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)c(=O)c2cc1OC	32845851	ZHHGYAQORKZIOZ-OAHLLOKOSA-N	473.551	2.475	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)n1	44900571	VRKWFADXEHNMJS-MRXNPFEDSA-N	489.579	2.379	0	40	JEAB	
COc1ccc(OCc2nc(C)cc(=O)n2CC(=O)NCc2cccc(OC)c2OC)cc1	51319402	SCAJAMNAGYPKHW-UHFFFAOYSA-N	453.495	2.473	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	55408551	CBALRDQHCBLURK-RBUKOAKNSA-N	464.971	2.414	0	40	JEAB	
O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	58218362	VFEPRZOHYMYTCN-GOSISDBHSA-N	475.571	2.199	0	40	JEAB	
O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	58218363	VFEPRZOHYMYTCN-SFHVURJKSA-N	475.571	2.199	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]21O3	245230713	XJHDHLKROSRYRF-CPWDLCMSSA-N	473.614	2.070	0	40	JEAB	
Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCN3CCOCC3)CC2=O)cc1	408574217	CVAITDILSLYMDA-NRFANRHFSA-N	494.592	2.122	0	40	JEAB	
O=C(Cn1ccc2ccc(Br)cc21)N1CCCN(S(=O)(=O)N2CCCC2)CC1	1081814706	KLBIBAXQTWXGIJ-UHFFFAOYSA-N	469.405	2.279	0	40	JEAB	
Cc1c(C(=O)NC[C@H]2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12	2459939	GPJPBVZSMJBQEG-INIZCTEOSA-N	472.519	2.332	0	40	JEAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc3ccccn23)c(=O)[nH]c1=O	2641243	PBVFOYPEHFZQLC-UHFFFAOYSA-N	459.576	2.133	0	40	JEAB	
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1	2660892	SYUJRLOZJXGQPJ-UHFFFAOYSA-N	488.547	2.091	0	40	JEAB	
COc1cc(C(=O)O[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc(OC)c1OC	3453049	FXYMEVCCPFYELM-JTQLQIEISA-N	470.400	2.430	0	40	JEAB	
O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)NC(=O)N[C@H]1CCS(=O)(=O)C1	8750873	AZIWHUSNHUWZIL-HNNXBMFYSA-N	471.564	2.478	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)N3CCCCC3)nc(-c3ccccc3Cl)nc2n(C)c1=O	8899040	LQWDEZCXSUKMFN-UHFFFAOYSA-N	459.959	2.452	0	40	JEAB	
COc1ccc(OC)c([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)c1	9382156	JVJKHASWJGGNNT-SFHVURJKSA-N	453.542	2.186	0	40	JEAB	
CN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	9612420	ATEZSLAFDQKFQN-LJQANCHMSA-N	453.520	2.342	0	40	JEAB	
CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccc(Cl)cc1	9662555	SSSVENLQWBZWEP-UHFFFAOYSA-N	495.970	2.190	0	40	JEAB	
COC(=O)CCn1c(SCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)nc2ccccc2c1=O	10829695	VWHYBSASHIEDBO-HXUWFJFHSA-N	495.557	2.178	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)nnn3CC)NC(=O)N[C@@H]1c1ccc(OC)cc1	10857108	WXHZJUXDECVEOY-OAQYLSRUSA-N	479.493	2.488	0	40	JEAB	
C[C@H](c1ccc(F)cc1)N(C)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O	11077090	QUNDKRWZOBPNGQ-OAHLLOKOSA-N	463.531	2.308	0	40	JEAB	
Cn1c(=O)n(CCC(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c2ccccc21	11963061	QNKVAKGEUNEGGI-UHFFFAOYSA-N	454.874	2.146	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nncn2-c2ccccc2F)C1=O	12543889	IGVFMQVXAOPEIT-QFIPXVFZSA-N	468.514	2.473	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCN(c2ncccn2)CC1	12748443	SYXRDJRGDYDJLI-QGZVFWFLSA-N	488.010	2.018	0	40	JEAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1	12786863	YYMJCQYWKMLMLA-UHFFFAOYSA-N	459.977	2.089	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1	13138315	QZFIFRVEXRNHJS-NRFANRHFSA-N	458.536	2.295	0	40	JEAB	
Cc1cccc(-n2nnnc2SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c1C	14115717	GNOAGYFFTCNLPO-QHCPKHFHSA-N	479.566	2.346	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2Br)CC1	15343513	IRLRMAGZNXUNIR-UHFFFAOYSA-N	454.346	2.068	0	40	JEAB	
Nc1c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c(=O)[nH]c(=O)n1C1CC1	16221511	XZDAFIDWUUEDHD-UHFFFAOYSA-N	479.493	2.267	0	40	JEAB	
O=C(CSc1ncnc2sccc12)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	17714683	UAPOTUPZXSKUQG-CQSZACIVSA-N	469.610	2.285	0	40	JEAB	
O=C(CSc1nc2ccccc2o1)OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	17722632	IIYUBCQEHACWIN-OAHLLOKOSA-N	452.554	2.421	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1OC	22250141	ZEAWIXXHDCHWMG-UHFFFAOYSA-N	470.931	2.396	0	40	JEAB	
CCCCc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1	22406462	SFGHBGLUZFVUNX-UHFFFAOYSA-N	464.570	2.122	0	40	JEAB	
CCn1cc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c(C)n1	22711591	BZTFYQYSULURAG-UHFFFAOYSA-N	475.493	2.055	0	40	JEAB	
O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)Nc1ccc(N2CCCC2=O)cc1	22784103	SSKXECLEOLXVCD-UHFFFAOYSA-N	453.518	2.147	0	40	JEAB	
C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCN(Cc2cccc3ccccc23)CC1	22790455	GVMZLEWJVAGVNJ-HXUWFJFHSA-N	480.634	2.352	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C)c4C)c(=O)c3s2)C1	33141293	RNALJRLILPGECN-MRXNPFEDSA-N	468.583	2.461	0	40	JEAB	
CC(C)CCNC(=O)CSc1nnc2n(CCC(=O)NCC(C)C)c(=O)c3ccccc3n12	33292180	IEHPBBQQYPTBQZ-UHFFFAOYSA-N	472.615	2.461	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccccc1	33600045	AHOLTXKTQPBALG-OWFGXHLJSA-N	492.601	2.143	0	40	JEAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)N1CCN(C(=O)c2ccc(O)cc2)CC1	62613366	SEZKOYICVVMFNV-UHFFFAOYSA-N	486.594	2.234	0	40	JEAB	
Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccncc5)CC4)c3CO2)cc1	97943765	QPYXPGFSAMTGLJ-QFIPXVFZSA-N	460.538	2.422	0	40	JEAB	
O=C(O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Cl	214680498	BMWJNTYKIMQISI-NTUHNPAUSA-N	475.306	2.352	0	40	JEAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)C(=O)NCc2ccc(Cl)cc2)cc1	222968666	ODBRFBINMVMGLJ-INIZCTEOSA-N	482.002	2.274	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222998704	QOEIEEAKRVMHTJ-OAQYLSRUSA-N	478.590	2.300	0	40	JEAB	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1	224834981	YOALCQQTKJJXQM-OAHLLOKOSA-N	463.556	2.491	0	40	JEAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)cc(C(=O)OC)c1	408583647	IZUPNMSQCHGYQD-UHFFFAOYSA-N	490.534	2.370	0	40	JEAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)cc1OCC	408932864	FFJYBTWRBRFBDV-VLOXRPPESA-N	497.573	2.475	0	40	JEAB	
Cc1nc(S(=O)(=O)NCCC(=O)Nc2ncc(Cc3ccc(F)cc3F)s2)cn1C	511654216	JBIZZGMKHUAMAE-UHFFFAOYSA-N	455.512	2.361	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	635662	KWXNLBOOBGUVRB-DPWKNNTCSA-N	456.545	2.487	0	40	JEAB	
COc1cc(S(=O)(=O)N(Cc2cccc(OC)c2OC)C[C@H]2CCCO2)ccc1-n1cnnn1	934208	HVUFMWYDSSOESA-QGZVFWFLSA-N	489.554	2.058	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCCCC1)OCCO3	6445199	CBCGIPGYZBYNEK-IERDGZPVSA-N	452.515	2.040	0	40	JEAB	
COc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1	9126949	JVUWBBOYYUMWQU-UHFFFAOYSA-N	474.583	2.367	0	40	JEAB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)c1	9525902	AYMOMETYHMBCBJ-HNNXBMFYSA-N	489.912	2.341	0	40	JEAB	
CCC(=O)N(c1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1)C1CC1	9861705	WBKLKSCVYXFJGO-UHFFFAOYSA-N	496.636	2.439	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O	9949415	CLGHPKPIDGHUIH-QHCPKHFHSA-N	492.598	2.307	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2c(C)noc2C)cc1I	10924413	XFZUAMBDSVEDDU-UHFFFAOYSA-N	463.297	2.464	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1OC	11858165	KAZVJDRBBLUIIS-UHFFFAOYSA-N	454.526	2.188	0	40	JEAB	
Cc1ccccc1Cn1c(SCC(=O)NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C	12463062	AMWYTDJEAJPHTP-UHFFFAOYSA-N	469.592	2.260	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1	13037765	IOZRXKQLIZMDPR-QGZVFWFLSA-N	455.536	2.295	0	40	JEAB	
CS(=O)(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)C1	13083680	HZUAKSGDEZGOSL-NSHDSACASA-N	457.343	2.421	0	40	JEAB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	13114794	BIIACBKRMYJTEK-AVRDEDQJSA-N	475.954	2.327	0	40	JEAB	
CCOc1ccc([C@H](C(=O)NCCOC)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13509226	BHGPRRJGOLOSGK-SQJMNOBHSA-N	495.580	2.342	0	40	JEAB	
COc1cc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc(OC)c1OC	13750346	GGPGUPASUMIIGK-NVMNQCDNSA-N	485.518	2.417	0	40	JEAB	
Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCC(Cc2ccccc2)CC1	14129289	LEIWJHRZCMKHQO-LJQANCHMSA-N	462.641	2.366	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c1	14251140	CPSNMLIYHUEKPY-OAQYLSRUSA-N	463.600	2.103	0	40	JEAB	
O=C(c1ccc(CN2C(=O)CNC2=O)cc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1	14500092	OCTSVGHZRSOQDW-UHFFFAOYSA-N	494.939	2.400	0	40	JEAB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1	14899293	DRETWDUQHFVKTP-UHFFFAOYSA-N	493.465	2.224	0	40	JEAB	
C[C@@H](Sc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C)C(=O)Nc1nccs1	15019763	ZOWDDFUJEVJZGV-GFCCVEGCSA-N	452.587	2.357	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)c(C)c1	15884149	DPXDTAWTXWWDFP-UHFFFAOYSA-N	467.530	2.477	0	40	JEAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=CC=NN1[C@H]2C(=O)c1ccc(OC(C)=O)cc1	17952282	XOTAUVVVGOFPMZ-JKLQHZFJSA-N	459.458	2.217	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	19817835	GCAWVFFKNOWVOE-XZOQPEGZSA-N	496.564	2.241	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1	20236587	CUZLLVFJNBOFDI-UHFFFAOYSA-N	451.570	2.266	0	40	JEAB	
O=C(CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)N[C@H]1CCN(Cc2ccccc2)C1	23563417	WQLQCMACHKZPDY-KRWDZBQOSA-N	492.605	2.175	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4CC)c(=O)c3s2)C1	33141206	OLIFULNSACVSBS-INIZCTEOSA-N	468.583	2.407	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccs1	57416116	SDNJAXHSWDTOBM-KRWDZBQOSA-N	450.561	2.472	0	40	JEAB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCCC1=O	225102123	ZWPJBQMYDFGZOB-KRWDZBQOSA-N	459.568	2.289	0	40	JEAB	
O=C(c1cccc(OCCN2CCOCC2)c1)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)CO2	257307688	SZVKFWJUHPQCJE-SANMLTNESA-N	465.550	2.046	0	40	JEAB	
Cc1cc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)ccc1Br	260901610	MLCCFPKQRFEEOS-HNNXBMFYSA-N	469.357	2.480	0	40	JEAB	
CCc1ccc(N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)S(C)(=O)=O)cc1	408630258	QSELEWNFWNRHOW-UHFFFAOYSA-N	450.513	2.458	0	40	JEAB	
Cc1c(C)[n+]([O-])c([C@@H](c2ccc(OCc3ccccn3)cc2)C2C(=O)N(C)C(=O)N(C)C2=O)n1C	524732378	XIJYTLMQBIMRKK-FQEVSTJZSA-N	477.521	2.048	0	40	JEAB	
CC(C)N(CC(N)=O)C(=O)c1ccc(Oc2ccc(C(=O)N(CC(N)=O)C(C)C)cc2)cc1	567643807	FSFZPNNZXAOBKT-UHFFFAOYSA-N	454.527	2.151	0	40	JEAB	
COc1ccc([C@@H](CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c2oc(C)cc(=O)c2O)cc1	1547139248	QEOFAZWLTQFOLO-LJQANCHMSA-N	472.519	2.148	0	40	JEAB	biogenic
Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)Nc3ccc(F)cc3)C[C@@H]1CO2	1772594750	VTEBDFIDSCBQMV-GOSISDBHSA-N	465.489	2.170	0	40	JEAB	
CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6133964	UZWHUASLSXWNKE-UHFFFAOYSA-N	482.516	2.399	0	40	JEAB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1	9128164	IGBQCXWMBXWLBG-NRFANRHFSA-N	458.467	2.369	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c1	9414685	MUWUYLBNTOHQMX-UHFFFAOYSA-N	489.531	2.452	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1	9508637	SFBKSUGJWDVIHI-UHFFFAOYSA-N	481.958	2.128	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9510467	DKCFZSXMMIAGGH-NRFANRHFSA-N	477.608	2.186	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(OC)c2)cc1	9745644	FDKKLIBNHOLDTG-SFHVURJKSA-N	475.567	2.392	0	40	JEAB	
Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	10109527	MCMGEJLTCAAOLX-UHFFFAOYSA-N	468.535	2.099	0	40	JEAB	
CCOc1cc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(OCC)c1OCC	12619591	GPJLBDAPHPPASQ-UHFFFAOYSA-N	466.512	2.326	0	40	JEAB	
COC(=O)[C@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	13017261	IVWIRFXXLFTTTL-KKZNHRDASA-N	455.311	2.119	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnnn1-c1ccc(C(C)C)cc1)C2=O	13113419	OLSOORREMCLHBT-UHFFFAOYSA-N	457.560	2.410	0	40	JEAB	
Cn1cccc1[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	14202064	RJGQLDAYBYWYNX-INIZCTEOSA-N	457.021	2.410	0	40	JEAB	
O=C(C[C@@](O)(c1ccccc1)C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2F)CC1	14241767	KHMISJPMEGCMJB-LJQANCHMSA-N	460.449	2.499	0	40	JEAB	
COc1cc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccnc2)cc(OC)c1OC	15906088	WHJGKYMUZBYMGY-QMTMVMCOSA-N	455.389	2.211	0	40	JEAB	
Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1	19211161	XMEDGJQPOODCEE-HXUWFJFHSA-N	472.571	2.161	0	40	JEAB	
Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1	19822655	ZUIBUELLUMARPY-OAQYLSRUSA-N	458.628	2.414	0	40	JEAB	
NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O	20727540	GJYJIOCROWLPGM-CYBMUJFWSA-N	455.334	2.133	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	21330355	TYVRMVVQCQIMAL-UHFFFAOYSA-N	489.569	2.300	0	40	JEAB	
CC(C)c1ccc(CCNC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1	21582408	XZRIEEBTMWKODE-XMMPIXPASA-N	451.567	2.453	0	40	JEAB	
CNS(=O)(=O)c1cc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)n[nH]2)ccc1OC	21806216	RFSGSDYIBIKPFV-UHFFFAOYSA-N	473.530	2.095	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)c1	23131616	MAFPGYHVNXSHAI-UHFFFAOYSA-N	474.004	2.079	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C\c4ccc(OC)cc4OC)sc3nc2=O)cc1	26779366	OZRAHTIPVWERKY-FYJGNVAPSA-N	465.531	2.456	0	40	JEAB	
O=C(NC1CCN(C(=O)c2ccco2)CC1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	32893752	WNQDNNQRNFYRIP-UHFFFAOYSA-N	481.521	2.380	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCN(CC(=O)N2CCCCCC2)CC1	35380120	HWIOEDHTNWHMJD-UHFFFAOYSA-N	486.638	2.055	0	40	JEAB	
COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1	35681147	ZLHHQNCJOYIOGB-LFYBBSHMSA-N	474.608	2.158	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccccc1Cl	36405688	USDKTIKKECKDBC-UHFFFAOYSA-N	451.932	2.056	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)Cc2csc(N3CCCC3=O)n2)NC(=O)N[C@@H]1c1ccccc1	45631902	MTDGLAZNHVUJON-HXUWFJFHSA-N	484.534	2.227	0	40	JEAB	
CC1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1	67337704	TXBIWOYSYUPCOB-UHFFFAOYSA-N	466.007	2.457	0	40	JEAB	
COC(=O)Cn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21	100911218	WMXMNFXGTPHTAZ-QURGRASLSA-N	478.548	2.184	0	40	JEAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCOC)cc1	222715323	QSKNUHPQWPWJDD-LJQANCHMSA-N	475.611	2.097	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223132255	QYFVGUCTIGWYCJ-SFHVURJKSA-N	495.985	2.388	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(SC)cc3)n2)cc1	224870137	OENSAVDYKDZTET-UHFFFAOYSA-N	462.553	2.404	0	40	JEAB	
CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)CCN2C(=O)COCC2=O)n1	257212651	CEJBBJNLRLGTDJ-LJQANCHMSA-N	469.517	2.178	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C\c2c(F)cccc2Cl)c(=O)n1CC(=O)N1CCc2ccccc21	3357501	WOGSXRJVTIRLQZ-FFOWACNVSA-N	486.952	2.464	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(=O)n(-c2ccccc2)n1C	3422049	OKVDHYCYQRKRMJ-RUZDIDTESA-N	459.506	2.207	0	40	JEAB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c(=O)cc(C)c2ccc(C)c(C)c21)OC(C)=O	4990678	SLQQEFRURBYTLR-TZBSWOFLSA-N	489.521	2.285	0	40	JEAB	
CCOC(=O)Nc1nnc(CCOCCOCCc2nnc(NC(=O)OCC)s2)s1	6547517	XEZUTBUMCDTSMF-UHFFFAOYSA-N	460.538	2.345	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O	8728964	MYWLLWWHHDYSPL-UHFFFAOYSA-N	454.346	2.342	0	40	JEAB	
CCCCc1nc(SCC(=O)Nc2cc(OC)ccc2OC)c2c(=O)n(C)c(=O)n(C)c2n1	8894242	KLXGWZNFBWHSLC-UHFFFAOYSA-N	473.555	2.118	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1	9562508	FNCXFWVQILNYNQ-AOMKIAJQSA-N	464.588	2.465	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3=NNC(=O)CC3)ccc2N2CCCC2)cc1	9613355	LECHANCUQMHDPB-UHFFFAOYSA-N	471.539	2.301	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@H]1c1ccccc1	9683174	NHJOUWUQWRRJAF-KKSFZXQISA-N	455.511	2.192	0	40	JEAB	
COc1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1	9909240	UVYRPTNXNQVBAO-UHFFFAOYSA-N	481.958	2.128	0	40	JEAB	
O=C(COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1	10069952	BURKMYTYONIKLJ-UHFFFAOYSA-N	499.339	2.071	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccccc1OC	10157527	QYNHDSBPQVQVPB-FGZHOGPDSA-N	466.538	2.232	0	40	JEAB	
O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N[C@H]1CCS(=O)(=O)C1	11695895	NFAWFQPHUUIAAF-INIZCTEOSA-N	491.616	2.305	0	40	JEAB	
CCCn1c(CCC(=O)N2CCN(C(=O)c3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21	12506626	STKOJWKYPWAWOL-UHFFFAOYSA-N	483.594	2.011	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cnn(-c3ccccc3)n2)cc1	12777413	NETYBDPADOEMAQ-HNNXBMFYSA-N	457.512	2.138	0	40	JEAB	
O=C1CCSc2ccc(C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc2N1	12804647	GXXULZQFZKDHMC-IBGZPJMESA-N	453.520	2.245	0	40	JEAB	
COc1ccc(-c2n[nH]c(SCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)n2)cc1	12872192	QYLCKEJCVNCRHC-HXUWFJFHSA-N	495.561	2.083	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)cc1	12984023	VIVWPKLIUUBNSU-HOTGVXAUSA-N	491.541	2.436	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1	13154444	ABZIABJDEAKCRJ-OOIVEFLKSA-N	478.526	2.262	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccccc1	13154445	ABZIABJDEAKCRJ-JJEHFPDLSA-N	478.526	2.262	0	40	JEAB	
Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c1	16010016	YJOVIDPWQILJHJ-UJAPCULTSA-N	480.952	2.456	0	40	JEAB	
C[C@H](OC(=O)[C@H]1COc2ccc(Cl)cc2C1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	16797421	KTWSWSHOPBCICW-FUHWJXTLSA-N	492.981	2.356	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCN(C)CC3)c12	16992913	UACGCUXWZBBZAV-SFHVURJKSA-N	453.568	2.154	0	40	JEAB	
O=C(OCc1ccc(F)cc1Cl)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1	23033530	BZOBRSOOBIXUOL-HNNXBMFYSA-N	461.920	2.302	0	40	JEAB	
COc1cccc([C@]2(C)NC(=O)N(NC(=O)c3ccc(CNC(=O)NC(C)C)cc3)C2=O)c1	23845503	ITOIABMDHSXFKR-QHCPKHFHSA-N	453.499	2.015	0	40	JEAB	
Cc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1)S(C)(=O)=O	24049329	MQSHWVYRLMEIMJ-UHFFFAOYSA-N	488.610	2.073	0	40	JEAB	
O=C(c1ccoc1)N1CCC(CNS(=O)(=O)c2ccc(N3CCCCS3(=O)=O)cc2)CC1	77099743	LLZJYTLNNKBAQB-UHFFFAOYSA-N	481.596	2.040	0	40	JEAB	
Cc1ccc(Cc2c(O)nc(SCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)[nH]c2=O)cc1	100769979	DNHIOEQKHXRSER-ROUUACIJSA-N	478.574	2.274	0	40	JEAB	biogenic
O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	102204418	KCHVWQTVACOEBM-HZPDHXFCSA-N	497.470	2.199	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1	103155631	ZJAZNLKEDYBZKW-HTAPYJJXSA-N	489.569	2.288	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1)S(C)(=O)=O	223043492	CNPTXSURSLAZOI-DEOSSOPVSA-N	494.617	2.229	0	40	JEAB	
CCN(Cc1nc(-c2cccs2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1	223872581	RSXOVPZGJRPENZ-UHFFFAOYSA-N	450.542	2.476	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1F	225851233	YEJQQKIUAADKFL-UHFFFAOYSA-N	483.587	2.401	0	40	JEAB	
Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)cc2)c1	408587599	BPYVLRPMBIRKGW-UHFFFAOYSA-N	461.584	2.322	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1	408620633	PXTSYPOZHYTDHD-LPHOPBHVSA-N	475.567	2.397	0	40	JEAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccco4)c(=O)n32)cc1OCC	408937283	QGDPFYMMFNQFRY-NURJGKTBSA-N	454.504	2.409	0	40	JEAB	
CCOC(=O)N1CCC(O)(CN2CCOC[C@@](O)(COc3cc(C)cc(C)c3C)C2)CC1	585281860	CWHMGMNNIJXCGX-XMMPIXPASA-N	450.576	2.037	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	911611	HADNMBSQWBYIQB-SQWSFHKJSA-N	452.488	2.317	0	40	JEAB	
NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(I)c2)ccc1Cl	3309198	TWENGFURZZCHOY-UHFFFAOYSA-N	494.694	2.388	0	40	JEAB	
C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	3344230	LGIWZOXURRYODQ-GFCCVEGCSA-N	468.564	2.339	0	40	JEAB	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O	3882047	VQODGRNSFPNSQE-GFNZWVRUSA-N	472.446	2.013	0	40	JEAB	
CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccccc3)c2=O)CC1	8605699	MMTAPYBKSHGRHU-UHFFFAOYSA-N	468.579	2.094	0	40	JEAB	
Cc1nc(SCC(=O)Nc2ccccc2C(=O)NC2CC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	8719419	VNBJNDOCIJTORH-UHFFFAOYSA-N	496.593	2.078	0	40	JEAB	
Cc1ccc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	9403049	HHYQTYIUMYVQDO-IEZWGBDMSA-N	452.573	2.114	0	40	JEAB	
COc1cccc(-c2nc(SCC(=O)Nc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)c1	9517563	HZTRYBCJJBMARW-UHFFFAOYSA-N	463.519	2.434	0	40	JEAB	
CS(=O)(=O)N1CCc2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc21	9580247	LFVIXDJSOUSIKH-UHFFFAOYSA-N	471.535	2.228	0	40	JEAB	
O=C(CSc1ncnc2sccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9765429	ZFAKMSIMPPTXGU-UHFFFAOYSA-N	450.567	2.443	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1	9974465	TWZLLJPPHCNPRP-GOSISDBHSA-N	462.568	2.472	0	40	JEAB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2cccc(NS(C)(=O)=O)c2)C(C)C)c1	10547637	NIDHMVVHUSZWAG-FQEVSTJZSA-N	463.556	2.146	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)CSc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	10708166	XXCGPZWHQFDDKK-UHFFFAOYSA-N	475.615	2.015	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C(=O)NC(=O)Nc1ccccc1	12205137	UCPUEWRQQWRERX-QWHCGFSZSA-N	453.904	2.287	0	40	JEAB	
C[C@@H]1Oc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)cc2NC1=O	12417136	NIBHQOGQHPWJCS-AWEZNQCLSA-N	465.553	2.381	0	40	JEAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	12635703	DEMOEFKEPNYAHE-PDFGSZSQSA-N	468.506	2.484	0	40	JEAB	
C[C@H](OC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)C(=O)N1CCOCC1	12769441	PCZVWCTZRZLHQQ-IBGZPJMESA-N	463.534	2.362	0	40	JEAB	
CN(C(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13057876	WVNNMLQWJCCZPO-UHFFFAOYSA-N	491.331	2.223	0	40	JEAB	
O=C(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	13942026	KIZVNCSPDYZSOY-FGZHOGPDSA-N	490.516	2.353	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)[C@@H]1CCS(=O)(=O)C1	14244128	HYTKKUOWDCVUQG-MAUKXSAKSA-N	490.578	2.196	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@@H](C)Oc2cccc(Cl)c2)c(=O)[nH]c1=O	14506664	SIFVCDQHMLWGJV-OAHLLOKOSA-N	472.929	2.419	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(C)cc5)CC4)ncnc32)cc1	15884053	WRUIKDUPEDPWNY-UHFFFAOYSA-N	459.510	2.255	0	40	JEAB	
COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)c1	23148868	VKWPJKCFNLUNTQ-UHFFFAOYSA-N	452.916	2.282	0	40	JEAB	
COC(=O)[C@@H](CN1CCN(c2cccc(Cl)c2)CC1)[C@@](O)(c1nccn1C)C(F)(F)F	24927039	YBIDJFBTGSKJKK-VQIMIIECSA-N	460.884	2.435	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccn2)cc1[C@@]1(C)NC(=O)NC1=O	32927770	RQTJEFHFBZPQBG-NZQKXSOJSA-N	466.519	2.213	0	40	JEAB	
NC(=O)c1c(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)sc2c1CCCC2	95357449	OWYGNVWEINITRO-UHFFFAOYSA-N	473.574	2.060	0	40	JEAB	
O=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccccc2Cl)[C@H](C(=O)c2ccccc2Cl)C1=O	104247092	RXDMJBULRJMAFK-NSMLZSOPSA-N	475.236	2.280	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222615367	OKETUNXFCYLIFY-ZDUSSCGKSA-N	457.474	2.033	0	40	JEAB	
CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224510471	FNHNBYOTIQBUMG-LJQANCHMSA-N	485.606	2.453	0	40	JEAB	
CC(C)(C)C1CCN([C@H]2[C@H](NC(=O)CN3CCOCC3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)CC1	257260282	LCDPQRLXMGIEOQ-SDZTWWDVSA-N	477.621	2.281	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2cccc(C)c2)cc1	408618776	FUOOFRQDJPUITF-UHFFFAOYSA-N	459.612	2.333	0	40	JEAB	
COC(=O)COc1cc([C@H](CC(=O)OC)c2c(O)cc(C)n(CCc3cnc[nH]3)c2=O)ccc1OC	604404714	QZWYBWSVBJFGID-SFHVURJKSA-N	499.520	2.084	0	40	JEAB	biogenic
COC(=O)C[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604406396	WPJUVEOCHLVELU-GOSISDBHSA-N	478.505	2.373	0	40	JEAB	biogenic
O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2	2056225520	PGRGLNYWJIDGQE-DNVCBOLYSA-N	458.387	2.454	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	3400745	MJAGUXCQKIJETP-UHFFFAOYSA-N	475.548	2.073	0	40	JEAB	
CC(C)CN(C(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9125995	JUXUCZBJXNXSSB-QGZVFWFLSA-N	490.004	2.466	0	40	JEAB	
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NC[C@@H](O)c3ccccc3)cc1O2	9485797	OZCZEKXVLQOOAU-JOCHJYFZSA-N	452.507	2.262	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1C	9708529	LQRDTGHMEMIERW-UHFFFAOYSA-N	472.610	2.267	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)c(F)c1F)c(=O)n2Cc1ccccc1	9715177	KSYQLAPALUQNAJ-UHFFFAOYSA-N	487.438	2.110	0	40	JEAB	
Cc1c(-c2ccccc2)sc(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)c1C(=O)N1CCOCC1	9885139	LXWGVDUAERUNEL-GOSISDBHSA-N	491.635	2.253	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5cccc(Cl)c5)CC4)ncnc32)c1	10256543	YEIGBQKDULGROC-UHFFFAOYSA-N	485.957	2.383	0	40	JEAB	
COc1ccc(CC(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)cc1OC	11665771	SRKUHDUNWJDJFG-UHFFFAOYSA-N	459.510	2.119	0	40	JEAB	
COCCn1cnc2c1c(=O)n(C[C@H](O)COCc1ccccc1Cl)c(=O)n2Cc1ccccc1	12603171	HVFJLCXIDGTDDH-FQEVSTJZSA-N	498.967	2.286	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)c(=O)n(C)c1=O	12890686	FALNHAUPXSRFLW-LBPRGKRZSA-N	477.518	2.422	0	40	JEAB	
O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	12995414	CGETUUIJJQXPMI-UHFFFAOYSA-N	475.636	2.354	0	40	JEAB	
CCCCCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@H]2CN2CCOCC2)cc1	13510750	ATZAZPYAUVYFQA-BVAGGSTKSA-N	473.614	2.120	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(OC)cc1OC	13570486	MODXVILWUBGVSY-PKTZIBPZSA-N	496.564	2.241	0	40	JEAB	
CC[C@@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(F)cc1)S(C)(=O)=O	13715635	UKLZDAMTRVGTSS-SFHVURJKSA-N	457.549	2.405	0	40	JEAB	
Cc1nc2c(C)cccn2c(=O)c1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C	15859269	WQQSBGMCRBYYAG-UHFFFAOYSA-N	478.534	2.490	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CCN(C/C=C/c2ccccc2)CC1	16187585	YMNIOQFLWIYJCN-RMKNXTFCSA-N	461.559	2.312	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCC(=O)N[C@H](C)C1CC1	19357394	YNEMUFFPDGVAPG-ZJUUUORDSA-N	456.870	2.484	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)c3ccc(C(=O)NC[C@H]4CCCO4)cc3C2=O)cc1	20457478	OOLPRQUGRIMNCE-VQTJNVASSA-N	477.517	2.305	0	40	JEAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C)c1	22609522	PNEXHOHLDHGIJG-QHCPKHFHSA-N	498.027	2.435	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(OCC(N)=O)c2)c1	30564438	NHLYENFIQJVAOS-UHFFFAOYSA-N	471.491	2.318	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(N2CCCC2=O)cc1	34675310	VLOIOKUWRWLHHH-UHFFFAOYSA-N	499.589	2.164	0	40	JEAB	
C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	35361559	MAAKICWQQATWGN-ZWKOTPCHSA-N	471.579	2.130	0	40	JEAB	
Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)NCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c12	39559624	CIECYVRYAWUZCP-UHFFFAOYSA-N	455.478	2.482	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)cc1	40149858	DAAIWFHOWJZJHS-UHFFFAOYSA-N	487.003	2.025	0	40	JEAB	
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)cc(OC)c1OC	40389101	STMZFLWETZXUJP-JSGCOSHPSA-N	471.514	2.239	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1c(F)cccc1F	44892573	HUQPWLTZSGJAHH-UHFFFAOYSA-N	455.458	2.356	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1	56945220	LZESMRWYRGBZJR-OAQYLSRUSA-N	476.533	2.304	0	40	JEAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	57594560	ZKBAXLJXNYPIAZ-DENIHFKCSA-N	496.568	2.067	0	40	JEAB	
Cc1cn2c3c(=O)n(Cc4c(F)cccc4Cl)c(=O)n(C)c3nc2n1-c1ccc(C(N)=O)cc1	72233887	RKYITLNXNDGIOO-UHFFFAOYSA-N	480.887	2.387	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1	104636238	BCJJCAGYEIXXEA-UHFFFAOYSA-N	481.596	2.129	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222951763	FGVQXSJHJSKHBZ-OAQYLSRUSA-N	474.627	2.470	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223386869	UDIWSOGLCLKUEO-NRFANRHFSA-N	461.584	2.323	0	40	JEAB	
COc1ccc(OCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1	223640781	NZRJSCCFYZZPTD-UHFFFAOYSA-N	457.346	2.419	0	40	JEAB	
COC(=O)[C@]1(O)[C@H](OC(C)=O)CC[C@@H]2[C@]3(C[C@H](c4ccoc4)OC3=O)C(C)=CC[C@@]21C(=O)OC	253388352	NOSUBWMAOPEEBW-HNUYZIOYSA-N	476.478	2.009	0	40	JEAB	biogenic,in-vitro
CN(C)c1cc(N2CCC[C@](O)(CNCc3ccc(OCCCN4CCCC4=O)cc3)C2)ncn1	257249576	JIYZTZVRVKKZHD-SANMLTNESA-N	482.629	2.055	0	40	JEAB	
CC(C)c1nc2ccccc2n1CC(=O)N(C)[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257278566	OCTLEUYEYXHHIN-WFXMLNOXSA-N	462.558	2.495	0	40	JEAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OC(C)C	408592197	LQDSGMANBCCNBM-VZUCSPMQSA-N	460.224	2.064	0	40	JEAB	
O=C(CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)N1CCO[C@H]([C@H]2CCCO2)C1	1545727791	ZBXOCJXXXNFIQO-KGLIPLIRSA-N	456.870	2.044	0	40	JEAB	
CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N[C@H](CCO)c3cccs3)c2)CC1	1666782976	VCJVLEXLUVBLKK-GOSISDBHSA-N	452.602	2.320	0	40	JEAB	
O=S(=O)(NC[C@H](c1cccnc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2	9005053	ZUNXIVXOBRXBDQ-QGZVFWFLSA-N	452.535	2.365	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1	9095627	VRLWCSMQEATBAW-HNNXBMFYSA-N	461.540	2.384	0	40	JEAB	
C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1	9156988	BONNGZSDKKBSRV-LJQANCHMSA-N	450.587	2.081	0	40	JEAB	
COc1ccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cn1	9221094	QNDXTCLHBOSKOB-UHFFFAOYSA-N	474.583	2.267	0	40	JEAB	
CN1CCC2(CC1)C[C@H](NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)c1ccccc1O2	9465020	CHZYMEFMQFXKCP-QFIPXVFZSA-N	485.606	2.426	0	40	JEAB	
Cc1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)no1	9517520	WMZFQANFIUYILW-UHFFFAOYSA-N	472.914	2.375	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	9665399	JAKNJDBILPVVKM-RIFZZMRRSA-N	452.573	2.114	0	40	JEAB	
COc1ccc(NC(C)=O)cc1NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12	9821622	OIBSJKLLBISMBT-UHFFFAOYSA-N	461.478	2.296	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnnn2-c2cccc(C)c2C)c(N)n(Cc2ccccc2)c1=O	9877865	ZXYWLHFVYJVBHZ-UHFFFAOYSA-N	491.577	2.228	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)c(OC)c1	10525382	YYCPFQZWCFRZQG-UHFFFAOYSA-N	473.555	2.203	0	40	JEAB	
COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1cc(Cl)ccc1OC)CC2	10705414	PGCDSNFKMJWGJW-UHFFFAOYSA-N	468.959	2.484	0	40	JEAB	
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NCc2ccc(F)cc2)cc1	12472601	PHLDJEYRSMYLQE-CYBMUJFWSA-N	485.541	2.319	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccc(F)cc3)CC2)c1	12559587	NLSOGFIKAVMKJX-UHFFFAOYSA-N	474.514	2.380	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1cccc(NS(C)(=O)=O)c1	12583397	NHNHYJNDGXAYLD-DRUFCSCSSA-N	465.597	2.289	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2	12634759	JDCUVNUSNRIYIV-UHFFFAOYSA-N	459.518	2.098	0	40	JEAB	
Cc1ccc(-c2nnc(CCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)o2)cc1	12761571	AJRAXKUBOPXPFY-NRFANRHFSA-N	462.506	2.488	0	40	JEAB	
CN(Cc1ccccc1)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12875363	AUFIKSDPKIMZCC-UHFFFAOYSA-N	488.562	2.060	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1	13677431	JKYQJGUBGVCLHA-MRXNPFEDSA-N	490.534	2.308	0	40	JEAB	
Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	13731832	NOUSYHXGFJCQMA-MRXNPFEDSA-N	498.026	2.472	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(Cl)cc1	13775015	GKCFSTBCJOPXDH-LFVOPCPISA-N	479.945	2.408	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2O1	14571414	SKQDPMWHGDQQFX-FQEVSTJZSA-N	462.499	2.194	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1	15104369	HEIMWKXEOXYFSZ-VZLUNSFSSA-N	450.605	2.071	0	40	JEAB	
C[C@@H]1[C@@H](NC(=O)c2ccccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H]12	20467144	JIQXDSNNDLXCEN-HFVUWPSASA-N	486.657	2.088	0	40	JEAB	biogenic,in-vitro
COC(=O)c1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc(C(=O)OC)c1	22230257	JYUDXQIKVBDRGT-LJQANCHMSA-N	490.534	2.369	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)c1	22250138	CVTVZWFDQAWLAI-UHFFFAOYSA-N	470.931	2.396	0	40	JEAB	
COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC	22513593	FMSUYSYOMFLDAC-UHFFFAOYSA-N	452.554	2.456	0	40	JEAB	
CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1	25050282	APBGGFIAXKCXOB-MHECFPHRSA-N	496.633	2.419	0	40	JEAB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1F	26531765	HBQITUWEHSHLRA-ODLFYWEKSA-N	461.478	2.368	0	40	JEAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)cc1	30962355	XAFRKDXZZCGIEA-UHFFFAOYSA-N	458.536	2.408	0	40	JEAB	
CCN(CC(=O)Nc1ccccc1OC)C(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O	33000590	VFCORMCVWYFRHJ-XMMPIXPASA-N	452.511	2.258	0	40	JEAB	
CSCC[C@@H](NC(=O)c1ccco1)C(=O)NCc1ccccc1OCCN1CCOCC1	78714282	KZZQFQHXRBYYCO-LJQANCHMSA-N	461.584	2.159	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100876815	VXWBRLWVKABYRT-XDOYNYLZSA-N	463.537	2.052	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)sc(C)c1CC	103060859	WNYWGNUZWBOEIO-LUVWLHFXSA-N	474.535	2.084	0	40	JEAB	
O=C1O[C@H]([C@@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)C1=O	104247026	KKPVYXQWUJKHES-FQZPYLGXSA-N	475.236	2.280	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223211819	QFUWYNZVTSLSFF-LJQANCHMSA-N	495.573	2.162	0	40	JEAB	
O=C(NS(=O)(=O)c1cccc(Br)c1)c1cccc(N2CCCCS2(=O)=O)c1	257324700	WPTOLHMMNWLZCX-UHFFFAOYSA-N	473.370	2.498	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1NC(=O)c1ccc(Cl)cc1	408556351	HWQYKNLUFSJOIJ-UHFFFAOYSA-N	451.932	2.487	0	40	JEAB	
CCOc1cc(CN(C)C[C@@]2(O)CCN(c3ccccn3)C2)ccc1OCCN1CCOCC1	585271465	FSSCKPDPSUTQKY-SANMLTNESA-N	470.614	2.265	0	40	JEAB	
Cc1nc(NC(=O)CN2CCC[C@](O)(COc3ccc(F)cc3)C2)sc1C(=O)N(C)C	2037916001	GFDSTFYERIJCGB-OAQYLSRUSA-N	450.536	2.137	0	40	JEAB	
Cc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccc(-n5ccnc5)cc4)CO[C@H]23)cc1	4147839	KMPLPBJMRZXTAE-FNAHDJPLSA-N	473.493	2.097	0	40	JEAB	biogenic,in-vitro
Cc1cc(NC(=O)CSc2nc(-c3ccccc3C)nc3c2c(=O)n(C)c(=O)n3C)no1	8598747	MAYQLKCVGQPZBL-UHFFFAOYSA-N	452.496	2.030	0	40	JEAB	
Cc1cc(C)n2nc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc2n1	8725664	AOAFGHNKOGZGMQ-CQSZACIVSA-N	484.567	2.451	0	40	JEAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	8790071	DLHWMJLGALCQLF-DOWOIAEBSA-N	461.518	2.077	0	40	JEAB	biogenic
C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1	8868126	YVNKXHXFILVMOT-LBPRGKRZSA-N	472.976	2.349	0	40	JEAB	
CC1CCN(C(=O)CSc2nc(-c3ccccc3F)nc3c2c(=O)n(C)c(=O)n3C)CC1	8902019	OEJXXGDYAAKHAA-UHFFFAOYSA-N	457.531	2.184	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1Cl	8981309	CBRGCEWTXVVELJ-NSHDSACASA-N	453.904	2.391	0	40	JEAB	
CC(C)CN(C(=O)c1ccc(CS(C)(=O)=O)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9126066	AWZBMOOEYDGPRS-UHFFFAOYSA-N	484.578	2.015	0	40	JEAB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1	9223592	CZAMNZYPJLQBRE-OAQYLSRUSA-N	484.578	2.060	0	40	JEAB	
COc1ccc(NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)cc1OC	12031402	BWKOOOZPWFFFQU-CQSZACIVSA-N	457.501	2.056	0	40	JEAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O	12517481	OZPILPRWVBLXRJ-LLVKDONJSA-N	470.935	2.212	0	40	JEAB	
O=C(NCCc1nc2ccccc2[nH]1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12628870	GQFKXFLZHRDZIZ-UHFFFAOYSA-N	484.578	2.484	0	40	JEAB	
CCCCN(C(=O)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1)c1c(N)n(CCC)c(=O)[nH]c1=O	12693409	WQMROGXDQPMYGJ-KRWDZBQOSA-N	455.559	2.277	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)Cn2c(=O)cc(N)n(Cc3ccccc3)c2=O)cc1	12865632	BBXASCWNBMZQCX-UHFFFAOYSA-N	450.495	2.236	0	40	JEAB	
CCOc1ccc(C(=O)NCC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCOCC2)cc1OCC	13009087	LHWLPMYLJVRJDR-QFIPXVFZSA-N	485.581	2.412	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1	13138314	QZFIFRVEXRNHJS-OAQYLSRUSA-N	458.536	2.295	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	15892757	VVHBXGFCVORHHL-UHFFFAOYSA-N	495.623	2.437	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	15894333	UJMGULCLGOXNDO-FUHWJXTLSA-N	459.543	2.034	0	40	JEAB	biogenic
O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NC(=O)NCc1ccccc1	16043607	AEODSSKRXRYIFV-UHFFFAOYSA-N	484.500	2.038	0	40	JEAB	
Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCN1CCOCC1	19939220	CNGCLBJJWIUFKR-UHFFFAOYSA-N	474.521	2.158	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCN(C)CC4)CCCCC3)CC2)cc1	22936586	VKNLJJOCKJNZQZ-UHFFFAOYSA-N	492.686	2.162	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccsc3)CC2)CC1	23241118	BAYIMPCFVKGVMT-UHFFFAOYSA-N	452.602	2.098	0	40	JEAB	
O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23805563	ZTKLLPICIRXZMQ-OQLLNIDSSA-N	457.552	2.040	0	40	JEAB	
CCn1c(CNC(=O)N2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)nc2ccccc21	32863209	HNPVUPBNQSGGNY-UHFFFAOYSA-N	487.582	2.290	0	40	JEAB	
CCOc1ccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCC1	35392657	OKAJDQBHICHHMA-UHFFFAOYSA-N	499.593	2.177	0	40	JEAB	
COC(=O)c1sccc1S(=O)(=O)N1CCc2nc(NC(=O)c3cc(C)on3)sc2C1	77196500	ONXZKNZBULBPRP-UHFFFAOYSA-N	468.538	2.287	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)s2)c1	84379875	CBJXAWFYPIGTLT-UHFFFAOYSA-N	459.505	2.307	0	40	JEAB	
CC(C)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC1CCCC1	85420699	PFUGOFJWKPCKTO-OXQOHEQNSA-N	453.580	2.426	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NC[C@@H]1CCCO1	101486533	ZZSMPHATGSOVCM-BMFAXAFESA-N	486.034	2.225	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223565414	LCNKWFKXBKJTRS-GOSISDBHSA-N	491.610	2.332	0	40	JEAB	
COC(=O)[C@]1(O)[C@H](OC(C)=O)CC[C@@H]2[C@]3(C[C@@H](c4ccoc4)OC3=O)C(C)=CC[C@@]21C(=O)OC	253388354	NOSUBWMAOPEEBW-MKRWBYFGSA-N	476.478	2.009	0	40	JEAB	biogenic,in-vitro
Cc1ocnc1C(=O)N1CCC2(C/C=C/Cc3ccccc3OCC(=O)NCCNC2=O)CC1	257267373	MGZZRICVXHFAIN-SNAWJCMRSA-N	466.538	2.019	0	40	JEAB	
CCN(C[C@@]1(C)Cc2c(N)nc(N)nc2O1)C(=O)CCNc1ncnc2sc(C)c(C)c12	257317293	VJDZMMZJHDLMOW-OAQYLSRUSA-N	456.576	2.307	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)cc1	2646774	YEBQLTZMIZEOFW-UHFFFAOYSA-N	462.557	2.129	0	40	JEAB	
CN(C(=O)Cn1c(C(C)(C)C)nc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3429060	YITCXCVMGYLCTR-UHFFFAOYSA-N	460.538	2.477	0	40	JEAB	
COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cc(OC)cc(OC)c4)CO[C@H]23)cc1	4222844	DJMYWSNKCHTANA-DOIPELPJSA-N	458.467	2.226	0	40	JEAB	biogenic,in-vitro
Nc1cn([C@@H]2O[C@@H](CC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	5810998	SGOLVNKRZIXHOS-CONSUNNSSA-N	485.540	2.163	0	40	JEAB	
CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)NCc1ccccc1F	8918227	ZOSFBBQTRHDASR-ZEQRLZLVSA-N	482.600	2.391	0	40	JEAB	biogenic
C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)C1=O	8939148	DLZYHTCGZWSULS-HNNXBMFYSA-N	459.524	2.319	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)cc1	9604561	SMKHRUQYYCGLGV-UHFFFAOYSA-N	484.666	2.472	0	40	JEAB	
O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1	9747798	OXKWVTADRYSBNG-MRXNPFEDSA-N	453.948	2.299	0	40	JEAB	
NC(=O)[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2O1	9765210	ZMHWSOYDYUVJKP-JOCHJYFZSA-N	463.515	2.331	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O	9972015	FQQOUJRNESNXKG-UHFFFAOYSA-N	453.948	2.429	0	40	JEAB	
CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)n(C)c1C	12469940	AQQCXDMXFHJVGK-NRODCUNFSA-N	481.596	2.111	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2F)n(C)c1=O	12520545	PZYPESZBORUSKX-UHFFFAOYSA-N	469.860	2.096	0	40	JEAB	
Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12800120	ZTEPXAVYZWUHHP-UHFFFAOYSA-N	469.405	2.265	0	40	JEAB	
Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	16347203	LAVVRWVYSMWGPW-UHFFFAOYSA-N	494.013	2.397	0	40	JEAB	
COC(=O)c1ccc(CN(C)C(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1	19078712	JBWPVFTWEIRFCY-GOSISDBHSA-N	476.580	2.439	0	40	JEAB	
O=C(CC[C@@H]1NC(=O)NC1=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1	24972316	GLBJBKDDEVIVHL-NRFANRHFSA-N	484.578	2.257	0	40	JEAB	
O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCN(Cc2ccncc2)CC1	25157276	KWEXBPUSDTWEDN-UHFFFAOYSA-N	474.491	2.099	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)C2=NN(c3ccccc3)C(=O)[C@@H](C)N2)cc1	31545285	CROSAEZZETZLPU-DLBZAZTESA-N	471.583	2.233	0	40	JEAB	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1Cl	31612573	MGNUUSVSGUZSSL-MGPUTAFESA-N	459.955	2.466	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@H]1CCN(CC(F)(F)F)C1	58167803	UHPOPYYHACIXAE-ZBFHGGJFSA-N	453.552	2.087	0	40	JEAB	
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cc3cccc4c3n(c2=O)CCC4)o1	96114987	LYZYEBMBXHCRHZ-SFHVURJKSA-N	450.491	2.296	0	40	JEAB	biogenic
Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@H]3C2=O)cc1F	101262674	OLBRGTIJUUPXHT-ZWKOTPCHSA-N	450.386	2.406	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223176397	RVSNVCFBWLVYRQ-GOSISDBHSA-N	495.985	2.388	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223474816	FEHOZHITQPXOMQ-NRFANRHFSA-N	461.584	2.057	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223663677	MXAYKRIQKAQWIC-QGZVFWFLSA-N	475.567	2.043	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224162356	HXTSSPTWABAEAK-FQEVSTJZSA-N	489.594	2.433	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224874911	QFXADRMPPWSBHL-MRXNPFEDSA-N	475.542	2.304	0	40	JEAB	
O=C1CN(CC2CC2)Cc2ccccc2OC/C=C\[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	253407806	WTUYBFWLTORJAQ-HPAUXISKSA-N	467.610	2.295	0	40	JEAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)cc1OCC	408932865	FFJYBTWRBRFBDV-WLJFKGHSSA-N	497.573	2.475	0	40	JEAB	
COc1ccc(CN(C)C[C@]2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)cc1	585270524	YZMWJZJJDMATJS-HHHXNRCGSA-N	483.609	2.002	0	40	JEAB	
Cc1nc(C)n(CCNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n1	643559012	YUOGRTPLCLTCQB-UHFFFAOYSA-N	482.629	2.015	0	40	JEAB	
Cc1noc(C)c1CN1Cc2ccccc2CC2(CCN(C(=O)C3(C(N)=O)CC3)CC2)C1=O	2056225350	MHXJCMTYYLBTHM-UHFFFAOYSA-N	450.539	2.251	0	40	JEAB	
COc1cc(C(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccccc4)CO[C@H]23)cc(OC)c1OC	4222806	YHDNVECRGIVLKR-BQBKMSKFSA-N	458.467	2.226	0	40	JEAB	biogenic,in-vitro
CCNC(=O)NC(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC	6153641	UFECDHSUKVSSMY-ZDUSSCGKSA-N	455.606	2.413	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccc(S(=O)(=O)NCC(F)(F)F)c1	9245277	YZUMJUAWJIMLRI-UHFFFAOYSA-N	495.501	2.038	0	40	JEAB	
Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nn1-c1ccccc1F	9548518	HBLQLKVNCCFIOR-UHFFFAOYSA-N	496.564	2.315	0	40	JEAB	
COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NC[C@H]4CCCO4)nnc23)c1	9616901	BCTUVDOWTZXJHE-QGZVFWFLSA-N	465.535	2.429	0	40	JEAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NC(=O)NCc1ccco1	9630630	LEBQMYIUAQIXDF-UHFFFAOYSA-N	483.930	2.290	0	40	JEAB	
Cc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1	9662290	CTKWYLJFLHUMKS-HNNXBMFYSA-N	488.591	2.372	0	40	JEAB	
Cc1ccc(C)c(Cn2c(N3CCN(CCc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	9714301	JDBCRIQJFKQBBF-UHFFFAOYSA-N	472.593	2.453	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1	12140402	MBRGCVALJJNQPS-UHFFFAOYSA-N	490.545	2.383	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc2c(c1)OC(F)(F)O2	12746740	WOMCVUPQWWVISB-LLVKDONJSA-N	456.423	2.475	0	40	JEAB	
C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1F)C(=O)N1c2ccccc2NC(=O)C1(C)C	12764690	QYQHLHGWSTUNFN-KGLIPLIRSA-N	477.514	2.188	0	40	JEAB	
Cc1cccc(C(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1	12924693	JYHPWAIWGDGNID-OAHLLOKOSA-N	454.451	2.488	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1	12980745	FVXUMRIWIQKCAI-OQOKOFKUSA-N	461.628	2.475	0	40	JEAB	
COc1cc(OC)c(N2C[C@@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1Cl	16694999	QXLUYZCBNDMPJC-AWEZNQCLSA-N	461.902	2.288	0	40	JEAB	
O=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O)C(=O)N=c1[nH]c2ccccc2[nH]1	16958040	DLVBALDJLXGDJW-UHFFFAOYSA-N	451.442	2.203	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1OC	19817853	ZFLJKGSNCGBFPH-FCHUYYIVSA-N	466.538	2.232	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1	19973440	MQRRPPAZOAFKSL-UHFFFAOYSA-N	459.568	2.143	0	40	JEAB	
COc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1OC	20046997	LPDXNIOGTFPIBS-OAHLLOKOSA-N	464.540	2.224	0	40	JEAB	
COc1ccc(CNC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1	22228293	CUDTYNLZNXAVOS-UHFFFAOYSA-N	473.595	2.281	0	40	JEAB	
O=C(CCN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccccc1Oc1ccccc1	22913389	XYCFGMUYDJMLBG-UHFFFAOYSA-N	452.555	2.284	0	40	JEAB	
CCOc1ccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	24766376	JGXQCYYPODXNFM-UHFFFAOYSA-N	490.578	2.239	0	40	JEAB	
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccccc21	26112799	SCUKRXGDAHXCQZ-FQEVSTJZSA-N	479.580	2.027	0	40	JEAB	
CCc1ccccc1NC(=O)CNC(=O)CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1	32836144	HDUHRWVGGZIWGI-LJQANCHMSA-N	477.565	2.221	0	40	JEAB	
CN1N=C(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccc(F)cc2)CCC1=O	32837000	MPMXFWTZTPAFQB-UHFFFAOYSA-N	490.513	2.186	0	40	JEAB	
COc1cc2ncn(CCCC(=O)N3C[C@@H](C(=O)N(C)C)Oc4ccccc43)c(=O)c2cc1OC	32848021	IKXDKJMAQHCFMA-QFIPXVFZSA-N	480.521	2.076	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O	32911227	OFCXBCCZSMJIHH-UHFFFAOYSA-N	462.572	2.443	0	40	JEAB	
COCCN(C(=O)CCSc1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32981956	ZARQHVYUIAQNHS-UHFFFAOYSA-N	472.542	2.468	0	40	JEAB	
COc1ccc(CC(=O)NCc2ccsc2-n2cccc2)cc1S(=O)(=O)N1CCOCC1	40155034	KJKAAWDSPAIYAT-UHFFFAOYSA-N	475.592	2.427	0	40	JEAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c1	57328139	HFDXYMMYGAMBHE-UHFFFAOYSA-N	457.508	2.208	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1	58177942	FYPCHTWKARQQJN-ZWKOTPCHSA-N	473.617	2.277	0	40	JEAB	
CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)c1ccc(N2NC(=O)CCC2=O)cc1	62620706	ILJSWOCQLBAWSH-UHFFFAOYSA-N	473.507	2.441	0	40	JEAB	
CCOC(=O)N1CCc2nn(CC(=O)Nc3cc(Cl)c(OC)cc3OC)c(=O)cc2C1	67318982	SSZAGIYHOJRSGB-UHFFFAOYSA-N	450.879	2.067	0	40	JEAB	
CCOC(=O)[C@H]1CSCCN1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1	95948766	GQNLEFVFIMLHFB-GOSISDBHSA-N	469.629	2.089	0	40	JEAB	
COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccccn4)CC3)O2)c1	96036667	ALENZUMOSMWVOK-OAQYLSRUSA-N	461.522	2.133	0	40	JEAB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)C2=O)cc1	97674640	QDSHKHPCLPFMMS-VHFIJRQBSA-N	493.545	2.010	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	224108905	CQBOAOHHJBVLPQ-FQEVSTJZSA-N	491.610	2.413	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224735452	WBRXRBLPSVRFGV-GOSISDBHSA-N	471.579	2.473	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	225508840	YJVJRZYJZSPTLF-QGZVFWFLSA-N	495.623	2.421	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1	408620635	PXTSYPOZHYTDHD-QFBILLFUSA-N	475.567	2.397	0	40	JEAB	
Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O	408660651	UYFFLFGLFQPVIK-IBGZPJMESA-N	495.532	2.483	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4cc(F)cc(F)c4)C3)CC2)c1	585285905	DSUGXVPAJDEEBV-VWLOTQADSA-N	478.536	2.447	0	40	JEAB	
CCn1c(SCC(=O)Nc2nc(-c3cccs3)cs2)nc2c1c(=O)n(C)c(=O)n2C	6198435	QZSDPAUUZOJRJD-UHFFFAOYSA-N	462.582	2.369	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)C1=O	8729094	QENQSSWWSLYQEN-AREMUKBSSA-N	493.564	2.017	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1)Nc1ccc(N2CCOCC2)cc1	9119527	YNXYTKGSSQUSNK-UHFFFAOYSA-N	481.958	2.027	0	40	JEAB	
CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	9426869	XDZLLXWAYZRXIC-UHFFFAOYSA-N	493.593	2.458	0	40	JEAB	
COc1ccc(C(=O)NCCCn2ccc3ccccc32)cc1S(=O)(=O)N1CCOCC1	9672407	DINWYNROZWPKPY-UHFFFAOYSA-N	457.552	2.491	0	40	JEAB	
CCc1cccc(OC[C@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1	10385183	LKRNEDPLFCDINP-HXUWFJFHSA-N	477.565	2.072	0	40	JEAB	
CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)C1=O	11997976	KIFVATJFPVSQMF-GOSISDBHSA-N	481.596	2.098	0	40	JEAB	
CCOC(=O)N1CCC(NS(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)CC1	12004416	ZQOGZZCGAPKXJZ-UHFFFAOYSA-N	473.617	2.133	0	40	JEAB	
O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	12548787	CVAGZPSWDFHIPH-OAQYLSRUSA-N	495.561	2.054	0	40	JEAB	
C[C@H](OC(=O)c1nn(-c2ccccc2)c2c1CCC2)C(=O)Nc1cccc(S(N)(=O)=O)c1	12770246	MJUZAYOCTPZXGE-AWEZNQCLSA-N	454.508	2.192	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12984332	SOZQOKUOKYTKSP-DLBZAZTESA-N	477.583	2.132	0	40	JEAB	
CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O	13041356	XNIZVKIYZJIAHS-KRWDZBQOSA-N	494.548	2.116	0	40	JEAB	
O=C(CCc1nc2ccccc2c(=O)[nH]1)OCc1cc(=O)n2cc(Br)ccc2n1	13129663	UQVSKWYJGNSQIH-UHFFFAOYSA-N	455.268	2.370	0	40	JEAB	
CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(C)CC1	13858103	PJUCCUJGAXSAAB-UHFFFAOYSA-N	485.441	2.443	0	40	JEAB	
COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CNC(=O)Cc3cccc4ccccc34)C2=O)c1	15514549	ITRIRPOBXJECHS-RUZDIDTESA-N	460.490	2.006	0	40	JEAB	
COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2cccc(Cl)c2)c1=O	20131527	CUUUEPLURITIKI-UHFFFAOYSA-N	465.853	2.021	0	40	JEAB	
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2	20735502	VCTROFHGLUIWFW-NRFANRHFSA-N	480.517	2.224	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1	21577465	NQHYAOGGKHXXTG-UHFFFAOYSA-N	485.562	2.380	0	40	JEAB	
CC1CCC(N(C)C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1	22085119	FCJGFMAMNNWNPP-UHFFFAOYSA-N	494.610	2.439	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)cc1Cl	22248135	OEEUIXIYALCJDV-FQEVSTJZSA-N	494.013	2.352	0	40	JEAB	
Cc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	22935090	JDNSEOMLDUHQCP-UHFFFAOYSA-N	458.628	2.252	0	40	JEAB	
CS(=O)(=O)N1CCC(c2nn(CC(=O)Nc3cc(F)ccc3F)c(=O)n2-c2cccs2)CC1	23141034	PMJOIASXYJMPBZ-UHFFFAOYSA-N	497.549	2.151	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)N3CCOCC3)C2)cc1	26111260	OPAQKLSANIDTOZ-SFHVURJKSA-N	487.578	2.207	0	40	JEAB	
Cn1cc([C@@H](C(=O)O)N2CCN(c3ncc(Br)cn3)CC2)c2ccc(C(=O)O)cc21	36360598	AQAIVJSOQNBPMM-KRWDZBQOSA-N	474.315	2.377	0	40	JEAB	
O=C1CCCN1CC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(-c3ccccc3)c(=O)[nH]c2=O)N1	40283018	RHAHDSNAWPISEZ-UHFFFAOYSA-N	475.349	2.292	0	40	JEAB	
COc1cccc(OC)c1OC[C@@H](O)CNC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1	48354999	MWWHBXVGLFDJGO-AZUAARDMSA-N	494.610	2.261	0	40	JEAB	
CCn1cc(C(=O)N2CCSCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	67337303	ORPKZEXWCHTUET-UHFFFAOYSA-N	484.047	2.256	0	40	JEAB	
Cn1cc(CN2C[C@@H]3CN(Cc4ccc(F)cc4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1	96056193	SNBVHLGXKFOFAI-DHLKQENFSA-N	455.578	2.132	0	40	JEAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222875828	GSIYGNSQIHKYBE-HXUWFJFHSA-N	487.578	2.172	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1	222917812	GYTHYAVXXQLIDM-UHFFFAOYSA-N	481.596	2.339	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223980659	YMQHTSCNRUBGJN-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
Cc1ccccc1CSCC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224431149	MLGBMDFEOWLDTD-UHFFFAOYSA-N	464.609	2.444	0	40	JEAB	
CCn1c(=O)sc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21	225689676	BTFRZPYFUVBNRK-UHFFFAOYSA-N	461.565	2.318	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(F)c4)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@H]2O4)no1	245227270	JFMFMEOCQHOOTO-WFUOPANTSA-N	468.485	2.331	0	40	JEAB	
COc1ccc([C@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1	257198487	AKYXQALDYQSJGE-CDXJDZJCSA-N	491.544	2.142	0	40	JEAB	
CCCn1c(=O)oc2cc(NC(=O)CN3CC[C@](O)(CN4CCC(F)(F)CC4)C3)ccc21	257263747	LRGGZSAVUUVBJV-NRFANRHFSA-N	452.502	2.111	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)c3ccncc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	257285569	PHUUJANDRIFIHS-GWLNESLPSA-N	453.583	2.349	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12	409336064	RKRWUZIOIMMJMP-QPAVJXABSA-N	464.268	2.105	0	40	JEAB	
CCOC(=O)N1CCC(N2CCN(C(C)=O)C[C@](O)(COc3ccc(F)c(C)c3)C2)CC1	585284265	WLRXXFLVZCQRQD-HSZRJFAPSA-N	451.539	2.029	0	40	JEAB	
CC1(C)O[C@H]2O[C@@H](C(=O)NCC(=O)Nc3cccc4ccccc34)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	2134059	ZSWKPHGWMAWAER-AIYVTKCESA-N	456.495	2.291	0	40	JEAB	biogenic
COc1cc(CNC(=O)c2cc(C(=O)NCc3cc(OC)cc(OC)c3)n(C)n2)cc(OC)c1	2797915	WIFVKGTZTQGKMJ-UHFFFAOYSA-N	468.510	2.315	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CSc2ccc3c(c2)OCCO3)c(=O)[nH]c1=O	3534609	HVSVXVQGZISDNY-UHFFFAOYSA-N	462.572	2.471	0	40	JEAB	
COc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1S(N)(=O)=O	9125962	OWXOELIGXRZXAL-UHFFFAOYSA-N	470.536	2.202	0	40	JEAB	
CCOc1ccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1	9631853	ULUZFORUTZZUCM-QGZVFWFLSA-N	473.551	2.098	0	40	JEAB	
Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2C)c(C)n1C[C@@H]1COc2ccccc2O1	9642472	BRIJLKYVYODHRP-MRXNPFEDSA-N	469.567	2.466	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(C)ccc2OC)CC3)cc1	9708500	PVOZDWOHXLFIHP-UHFFFAOYSA-N	496.607	2.214	0	40	JEAB	
COc1ccc(CCNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1	9745160	OWZBAPHLRVINNT-NRFANRHFSA-N	487.622	2.412	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(OC)cc5OC)CC4)ncnc32)c1	9850747	JPQIVQKIWYHMJC-UHFFFAOYSA-N	475.509	2.199	0	40	JEAB	
O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1	9883217	ZJTDLWUTIBHBGY-LJQANCHMSA-N	496.564	2.398	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccc(OC)cc2OC)n2nnnc2N1	10232368	XMSTWUCSIREGNK-FQEVSTJZSA-N	481.465	2.032	0	40	JEAB	
O=C(c1cc2ccccc2oc1=O)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1	11665873	XVSWGLOZMLXNBW-UHFFFAOYSA-N	471.452	2.418	0	40	JEAB	
C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	11666183	VDVHJLWOURRRAB-IBGZPJMESA-N	485.544	2.428	0	40	JEAB	
Cc1ccccc1C(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccco2)S(=O)(=O)c2ccccc2)CC1	12374408	PKMYXEHUOCQQIN-QHCPKHFHSA-N	495.557	2.102	0	40	JEAB	
O=C(CSc1nnc(C2CC2)o1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	12516433	CVMOIJGMTVAPTA-UHFFFAOYSA-N	493.611	2.299	0	40	JEAB	
O=C(CS(=O)(=O)c1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1	12759991	FMPFAJAFGKLBRY-KRWDZBQOSA-N	490.559	2.243	0	40	JEAB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CN2C(=O)NC(C)(C)C2=O)c1	13110131	GIBSONLCCYTYLS-UHFFFAOYSA-N	474.539	2.179	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	15025941	VXFHROBSILDHIV-UHFFFAOYSA-N	463.943	2.312	0	40	JEAB	
COc1ccc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)cc1Br	22023483	HPZREIAAQGOMEV-JTQLQIEISA-N	461.359	2.245	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(Cn4ncc(Cl)c(Cl)c4=O)CC3)n2)cc1	22934872	ROPDVWUNIIRESO-UHFFFAOYSA-N	451.314	2.384	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1	22987593	RNRDFRKYBZWYGS-UHFFFAOYSA-N	484.578	2.230	0	40	JEAB	
COc1cc(=O)[nH]c(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)n1	24992516	PMTXEQPOCIOTIH-OAQYLSRUSA-N	456.524	2.443	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN(C(=O)CSc2nnc(-c3cccs3)n2N)CC1	25510532	ACMKPGRSPQUUPP-UHFFFAOYSA-N	485.639	2.158	0	40	JEAB	
CSc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)N1CCOCC1	26117167	KUTKFXLUMYUCTA-UHFFFAOYSA-N	461.609	2.392	0	40	JEAB	
NC(=O)[C@H]1CN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c2ccccc2O1	32719591	UDBWHAUETLLTQG-OAHLLOKOSA-N	452.517	2.466	0	40	JEAB	
CC(C)(C)NC(=O)[C@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@@]12O3	33939854	AHRVUJMZKAJYSS-PXLOSYDLSA-N	467.566	2.260	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccncc4)CC3)c[nH]c2c1	36352714	YJTRPHZOZLSCIA-CRTIWDKESA-N	463.494	2.086	0	40	JEAB	
O=C(O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3O[C@H]2C(Br)=C3Br)cc1	100352207	CXAUTYWPHAIQED-IWXIMVSXSA-N	461.062	2.423	0	40	JEAB	
CCCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21	101061429	YZBYGICSNJTXKF-VXPUYCOJSA-N	452.579	2.418	0	40	JEAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N([C@H](c3ccccc3)c3nnnn3-c3ccc(Cl)cc3)C[C@@]23C=C[C@H]1O3	101403607	LFQWWRZEORDGBZ-INSLWABXSA-N	463.881	2.272	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223211638	KVZYABRLTRIFQS-IBGZPJMESA-N	495.573	2.162	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223628611	LHQOEYBKIBFBCN-GOSISDBHSA-N	478.590	2.300	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224568579	ITWYBWNCXUZZMY-JOCHJYFZSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCOCC1	224775921	OITYNBBJUXSYDQ-UHFFFAOYSA-N	473.595	2.242	0	40	JEAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cn2c3c(cccc3c1=O)CC2	226093712	DZFXQKLWFNJHIP-UHFFFAOYSA-N	451.548	2.315	0	40	JEAB	
CCCn1c(=O)oc2cc(NC(=O)CN3[C@H](C(=O)O)C[C@H](NC(C)=O)[C@@H]3c3ccccc3)ccc21	257338023	YVMNFOJKFXULCS-LEDOBFOHSA-N	480.521	2.348	0	40	JEAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(OC)cc3OC)CC2=O)cc1	408651267	CYNDMNFSRSULBK-INIZCTEOSA-N	470.478	2.415	0	40	JEAB	
COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1	409331263	NFXRWTAKODKDDI-UYRXBGFRSA-N	451.479	2.026	0	40	JEAB	
COc1ccccc1-n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	4166301	NQFGIQQZJNOOPC-HNNXBMFYSA-N	473.576	2.132	0	40	JEAB	
CCC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C1CCCC1	6501208	NDKDVQVOGIRVHE-OALUTQOASA-N	458.563	2.477	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)cc1OC	8400817	AOFBSYNIZCLLKP-UHFFFAOYSA-N	485.522	2.191	0	40	JEAB	
Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(Br)cc3)cc21	8594593	HHERSVMSBVIRIN-UHFFFAOYSA-N	481.372	2.277	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	8724178	DKLZYXBLYBNLOK-UHFFFAOYSA-N	483.905	2.437	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)C1=O	8727760	FFLSUPXDROEPDO-JOCHJYFZSA-N	465.445	2.075	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1	9170348	GJPRRMHDXUJHSX-UHFFFAOYSA-N	456.524	2.411	0	40	JEAB	
O=C1N=C(O)N(Cc2ccccc2)C(=O)[C@]12Cc1c(nc3ccccn3c1=O)N1CCCCC[C@@H]12	9319033	UPCWTKFZPOUPRG-BCHFMIIMSA-N	471.517	2.469	0	40	JEAB	
COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)c1OC	9382256	DKSWNCQOHWQBOX-QGZVFWFLSA-N	453.542	2.186	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1	9513030	NFRZPXLKTUAVQP-MRXNPFEDSA-N	455.540	2.329	0	40	JEAB	
O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21	9683718	HZWIAUPCTRFVIZ-UHFFFAOYSA-N	496.566	2.211	0	40	JEAB	
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	11336083	TWQUBOKSGCZVTJ-FQEVSTJZSA-N	453.580	2.380	0	40	JEAB	
CC[C@H](C)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1	11852647	LCTHQELEZMTRTA-RGODOJLMSA-N	479.526	2.235	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1	12029986	HJXYKMOOKYUCAA-INIZCTEOSA-N	451.522	2.076	0	40	JEAB	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C	12547646	FRXMZYKCUKGVPJ-IXDOHACOSA-N	478.615	2.477	0	40	JEAB	
CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)[C@@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@@H]12	12549825	CONBTXORHUVIBS-ZYKOEDHHSA-N	467.595	2.487	0	40	JEAB	
COc1ccc(CN(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1	13501967	VBOKEVPGIPWSIR-GOSISDBHSA-N	460.556	2.194	0	40	JEAB	
CCOC(=O)c1cc(C(C)C)sc1NC(=O)COn1nnc2ccc(S(=O)(=O)N(C)C)cc21	14244667	USUFUOGXMKCOBI-UHFFFAOYSA-N	495.583	2.111	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	16033760	BDQOOIWUMIKDSI-SAQZZPNQSA-N	487.343	2.098	0	40	JEAB	
CCOC(=O)c1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2CCN1CCOCC1	20590623	GEWAGGGNCQSCGX-UHFFFAOYSA-N	457.552	2.090	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(C)(=O)=O)cc3)cc2)n1	22516381	CEDNHBDYFPHLMF-UHFFFAOYSA-N	475.552	2.234	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCN(C[C@H]2CCCO2)CC1	23873367	PANQBRVGPWWDGD-LJQANCHMSA-N	473.551	2.153	0	40	JEAB	
O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)c1sccc1S(=O)(=O)N1CCCC1	32901250	SWAMJUXRQBLGBZ-SFHVURJKSA-N	464.565	2.290	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2ccc3c(c2)NC(=O)CS3)c(=O)[nH]c1=O	32988949	ZXMNETPKOWTORI-UHFFFAOYSA-N	469.523	2.403	0	40	JEAB	
Cc1nccn1CCCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1	40151686	QCPPDBYPXQDRQE-IBGZPJMESA-N	468.583	2.434	0	40	JEAB	
C[C@@H](NC(=O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2	102167478	OVEWVTVJIZIPJT-XBZUYWNMSA-N	478.611	2.124	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2ccc3c(=O)n(C)c(S)nc3c2)N2CCOCC2)cc1OC	102827820	QBBUPYAEFDPMTO-IBGZPJMESA-N	484.578	2.043	0	40	JEAB	
CCOc1ccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(OC)cc3)n2)cc1	222982900	SFLWTDDRSKCUHD-UHFFFAOYSA-N	474.539	2.423	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223430200	WSPAFYHZEGYYEX-OAQYLSRUSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223575149	SQNIVGORQSVQEH-KRWDZBQOSA-N	475.567	2.043	0	40	JEAB	
Cc1c(Cl)cccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O	409024280	JBUVTOWAUWDJDC-UHFFFAOYSA-N	479.986	2.488	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	2620313	XKAPKGYXINJLQX-NRFANRHFSA-N	477.608	2.186	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1	2632289	RSACWXVOYKLLSB-UHFFFAOYSA-N	463.002	2.098	0	40	JEAB	
C[C@H]1C[C@@H](C(F)(F)F)n2ncc(CNC(=O)c3c(I)cnn3C)c2N1	2787426	BNYOPLJQIVCQJF-XVKPBYJWSA-N	468.221	2.459	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1	3007752	OEEWXYQREKWHFT-UHFFFAOYSA-N	463.490	2.498	0	40	JEAB	
CCN(C(=O)CSc1nc2cc(Cl)cnc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8862403	GTMMWFMSFXUISX-UHFFFAOYSA-N	485.957	2.237	0	40	JEAB	
COc1ccccc1C(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	8965605	VZRPHEVSSUPCIS-UHFFFAOYSA-N	465.959	2.002	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)c(=O)[nH]c1=O	9126162	BJCOPAQAYHWVHV-GFCCVEGCSA-N	492.005	2.361	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(C)c(=O)c2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12	9189939	KAJHTYACYGZRIT-AREMUKBSSA-N	457.486	2.262	0	40	JEAB	
O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cccc(-n2cnnn2)c1	9338387	PBVNSCHOTPWCJT-UHFFFAOYSA-N	478.490	2.487	0	40	JEAB	
CN(C(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1)c1ccccc1	9518662	BGMFHXUWXXTSGW-UHFFFAOYSA-N	489.579	2.005	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCCN3CCC(C)CC3)c(=O)[nH]c2c1	9589677	ZKROSPHQIJYYHF-UHFFFAOYSA-N	472.586	2.275	0	40	JEAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3S(C)(=O)=O)c2C(N)=O)C1	9636175	GTSCZVHCIIFBAL-UHFFFAOYSA-N	451.526	2.017	0	40	JEAB	
COc1ccccc1C(=O)COC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	9985300	CAURMFVHUXJYMD-CSKARUKUSA-N	475.519	2.164	0	40	JEAB	
COc1ccc(C)cc1NC(=O)CSc1nc(=O)n(N2CCN(C)CC2)c2c1CCCC2	10255211	ZCBLGVNGUOIILM-UHFFFAOYSA-N	457.600	2.053	0	40	JEAB	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2	11918227	CDGLCKYUKCXUSU-SFHVURJKSA-N	494.591	2.448	0	40	JEAB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1	12897276	VSAVUBPYYYWOEG-UHFFFAOYSA-N	451.451	2.208	0	40	JEAB	
COCCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13002855	KPMMINJFSYRJNZ-UHFFFAOYSA-N	487.582	2.075	0	40	JEAB	
COCCCN(C(=O)CN1CCc2sccc2[C@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	15547729	HOJFCMRGGUUTSC-QGZVFWFLSA-N	497.621	2.217	0	40	JEAB	
COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1	16827112	SXHIWHRQHMIZCK-WFXMLNOXSA-N	490.578	2.315	0	40	JEAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)Cc1ccsc1	19316324	GYAPENJPSQFETA-PIGZYNQJSA-N	495.406	2.284	0	40	JEAB	
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	20121394	NFTSIGQBJYZZLX-UPVQGACJSA-N	495.628	2.288	0	40	JEAB	
OC[C@@H]1O[C@H](CNCc2ccc(F)cc2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O	20465477	XHANSWZPBYWTGH-WZYRSQIMSA-N	483.506	2.246	0	40	JEAB	biogenic,in-vitro
CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1	20803103	SYIDGFQHYAJIRE-RUZDIDTESA-N	491.636	2.283	0	40	JEAB	
CSc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)cc2s1	24831851	VPAXZQRUGKFPCR-UHFFFAOYSA-N	462.578	2.391	0	40	JEAB	
COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(N2CCNC(=O)C2)nc1	27259441	KYDXVRUIVWODOE-UHFFFAOYSA-N	485.500	2.075	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3nc4c(C)nn(C)c4c(=O)n3C(C)C)CC2)cc(OC)c1OC	28556920	ULVQEMMSHIEYAY-UHFFFAOYSA-N	484.557	2.008	0	40	JEAB	
O=C(NCCC(=O)N1CCN(Cc2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	31812006	YDKYGSYCKGZNGK-HXUWFJFHSA-N	452.530	2.029	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1	32906675	NJEZQEIDKMPUGI-UHFFFAOYSA-N	472.610	2.374	0	40	JEAB	
CN1CCN(C(=O)[C@@H]2CN(C(=O)CCc3nc(-c4ccc(F)cc4)no3)c3ccccc3O2)CC1	32936572	QLKOWNOCYDKWKB-NRFANRHFSA-N	479.512	2.377	0	40	JEAB	
Nc1c(C(=O)N2CCN(c3ccccn3)CC2)nnn1-c1ccc(NC(=O)c2ccccc2)cc1	33436001	OFWUAJSNIKXONP-UHFFFAOYSA-N	468.521	2.459	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1)N1CCOCC1	35269378	QDTBZTHDRLIAFD-UHFFFAOYSA-N	479.606	2.277	0	40	JEAB	
Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)N3CCN(C)CC3)n2)cc1	35682946	GEVXGCITAUZLCX-IBGZPJMESA-N	467.595	2.462	0	40	JEAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(C)=O)cc1OC	35982215	GKCFKNQGPDDPAG-ZEMWIDSQSA-N	450.516	2.292	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1	44880390	ZPKRIVRWWQAVHX-UHFFFAOYSA-N	453.542	2.239	0	40	JEAB	
O=C(CSc1n[nH]c(=O)c2cc(-c3ccco3)nn12)N1CCN(c2ccc(F)cc2)CC1	45939008	ZGCKYCBBTVRMTL-UHFFFAOYSA-N	454.487	2.258	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(-n3c(O)c(O)n(C4CC4)c3=O)c2)cc1	59000170	JLMNEBYPELEXID-UHFFFAOYSA-N	459.480	2.363	0	40	JEAB	
Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)O2	64988406	RVAFOFOKFHPDDJ-HTAPYJJXSA-N	487.578	2.460	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223036970	YMFFUQACDIEJDF-IBGZPJMESA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223992219	SBSAILQRKOYWQY-HNNXBMFYSA-N	483.537	2.293	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225423904	JGUUUCXGFDEKSQ-AWEZNQCLSA-N	485.965	2.417	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cnc(C4CC4)nc3)CC[C@@H]2Oc2ccccc2)CC1	257272640	NDGMITLUKUWVFR-REWPJTCUSA-N	463.582	2.428	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC	408588637	DMGZZKFXVDTKDP-SFHVURJKSA-N	461.584	2.336	0	40	JEAB	
Cc1ccc(CN(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1	408617614	CSWYUXOHWZXVLH-UHFFFAOYSA-N	466.003	2.288	0	40	JEAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)Nc1ccc(Br)cc1	408656338	NJAIKAXLCZSUAR-AWEZNQCLSA-N	460.284	2.124	0	40	JEAB	
C[C@@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704173	KQSROPAVKMSUDI-INIZCTEOSA-N	463.531	2.100	0	40	JEAB	
O=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2)N1CC(O)C1	643580614	PSVDGHZMSNVFFH-UHFFFAOYSA-N	466.578	2.484	0	40	JEAB	
CCCN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](C=CCOc3ccccc3C1)C2	958317782	NAJYLKYFECXSKS-GOTSBHOMSA-N	482.625	2.003	0	40	JEAB	
O=C1COc2ccc(C(=O)COC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2N1	2652981	XSQJRYODGKDGMF-UHFFFAOYSA-N	470.459	2.129	0	40	JEAB	
CCSc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)s1	2712474	FIQSQYJEYFJBHR-UHFFFAOYSA-N	469.599	2.360	0	40	JEAB	
CCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(C)cc1	6546276	NNEGVKOKAPLDPN-LJQANCHMSA-N	489.598	2.042	0	40	JEAB	
COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2C)cc1OC	8755132	SANDNKSZBISSIE-CYBMUJFWSA-N	457.574	2.175	0	40	JEAB	
COc1cc2c(c3oc(=O)c(CCC(=O)N[C@H]4CCS(=O)(=O)C4)c(C)c13)CCC(C)(C)O2	8765440	KXFZKNNVQMOPGU-AWEZNQCLSA-N	463.552	2.450	0	40	JEAB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccccc1	8767059	AHOLTXKTQPBALG-VVMUCNELSA-N	492.601	2.143	0	40	JEAB	
Cc1cc(C)n(CCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)n1	9378727	XKRBFAGONCSQJS-UHFFFAOYSA-N	489.642	2.331	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1OC	9419520	YMAWWBDMWOAORD-NHCUHLMSSA-N	496.564	2.241	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	9452928	HBQQTZVYHRMYEF-FAODYONGSA-N	471.872	2.265	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(Cn3nnc4ccccc43)cc2)CC1	9504028	MDCQJCVAUHJRDD-UHFFFAOYSA-N	480.550	2.231	0	40	JEAB	
O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9642318	MKWRUFFOEJWORX-UHFFFAOYSA-N	453.520	2.395	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)c(=O)[nH]c1=O	9666442	PATKRMWYNKFGIH-UHFFFAOYSA-N	473.618	2.328	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccccn2)c1	9715314	MCVUMVPNTZOMHG-FQEVSTJZSA-N	458.584	2.064	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@H]1c1ccc(OC)cc1	9789219	FQRWSCJJUMDVMW-AOMKIAJQSA-N	485.537	2.201	0	40	JEAB	
Cc1nc2ccccc2n1CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9915598	OKVQGUFKHRKSTP-UHFFFAOYSA-N	497.621	2.396	0	40	JEAB	
Cc1cc(SCC(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(C)cc1Br	11083072	PHYRECKOMFLFNG-CYBMUJFWSA-N	464.403	2.347	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3cccc(S(N)(=O)=O)c3)cc2)C1	13072039	USNUUHFPNHWHHV-GASCZTMLSA-N	451.570	2.253	0	40	JEAB	
O=c1[nH]c(=O)n(-c2ccccc2)c(O)c1[C@@H]1c2ccccc2Oc2[nH]c(=O)n(-c3ccccc3)c(=O)c21	13540670	PCPXIEKNSOKNRZ-IBGZPJMESA-N	494.463	2.357	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CSc2nnc3n2CCCCC3)cc1	14085678	NIDFEIHLUXTBQI-UHFFFAOYSA-N	451.618	2.444	0	40	JEAB	
CC(C)CN1CCO[C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1	14244806	DEWDVACQZGUKSW-QHCPKHFHSA-N	477.671	2.439	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)Cn2cnc3ccccc3c2=O)c1	14867362	OBOVMIFRSTZKOZ-UHFFFAOYSA-N	457.556	2.132	0	40	JEAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)NCc3ccco3)cc1)C2=O	15438108	KKIDBBBRQYUHQN-OYHNWAKOSA-N	474.539	2.197	0	40	JEAB	
CC(C)Oc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1	17113539	XYVKFSFTVAWCKE-UHFFFAOYSA-N	483.590	2.456	0	40	JEAB	
O=C1CC[C@]2(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)Sc3ccccc3N12	17578956	IPYBWLGVOOAZAU-OAQYLSRUSA-N	461.540	2.288	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCN(Cc3cccc(OC)c3)CC2)sc(C(N)=O)c1C	20168036	BCQAYZXWYDCGGJ-UHFFFAOYSA-N	474.583	2.097	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)NC1	26241933	DPNXTVBXWKECKU-UHFFFAOYSA-N	493.925	2.428	0	40	JEAB	
CC[C@H](c1nnnn1CCOC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	57641365	JOCSDIWSRUYDCE-AZUAARDMSA-N	484.557	2.065	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)N[C@@H](CC(=O)OC)c2cccc(Br)c2)ccc1OC	62569543	GAXMYWIUKDGSHS-HNNXBMFYSA-N	485.356	2.400	0	40	JEAB	
O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	96222144	UGJPKECSBBDNQH-AYBZRNKSSA-N	468.941	2.348	0	40	JEAB	biogenic
COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(O)[nH]c(=O)n(CCc2ccc(F)cc2)c1=O	97514680	UDZNVZBWGOCOKO-OAQYLSRUSA-N	450.470	2.349	0	40	JEAB	biogenic
COc1ccc(CNC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(F)cc3)CC2)cc1	101474861	AKSAYJPUGLVMSC-KDURUIRLSA-N	491.585	2.352	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccco1	101491939	AAVJSMZQQSBAJQ-YESZJQIVSA-N	465.547	2.325	0	40	JEAB	
CCN(CC)C[C@@H]1C(=O)N(CN(CC)CC)[C@H]2[C@@H]1N(CN(CC)CC)C(=O)N2CN(CC)CC	221808364	PYZYMZQFTZNASK-YTFSRNRJSA-N	481.730	2.117	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)c(C)c1	222790822	VSGPOXNRYGRCEE-HXUWFJFHSA-N	462.524	2.029	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1	225850246	HCHKDCBACORYIR-UHFFFAOYSA-N	450.904	2.336	0	40	JEAB	
CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1	408664361	ZLCDULIIUISODF-HNNXBMFYSA-N	459.886	2.414	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@](O)(COc2ccc(F)cc2)C1	585283014	OPIUEFZEWFCJCZ-AREMUKBSSA-N	489.563	2.270	0	40	JEAB	
Cc1cnn(CC(=O)N(C)CCC[C@H]2C(=O)N(C)CCCCc3ccccc3OCC(=O)N2C)c1	643560361	ROQIBYGLEYHGAX-QFIPXVFZSA-N	483.613	2.131	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1	914187	LVDLPNMZDTXTQT-UHFFFAOYSA-N	458.536	2.450	0	40	JEAB	
C[C@@H]1CN(c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)C[C@@H](C)O1	2265176	KJEFGOOESDWVPD-VXGBXAGGSA-N	452.342	2.402	0	40	JEAB	
CCOc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1	2355483	GRXZKNGLUFRQLZ-LJQANCHMSA-N	461.522	2.051	0	40	JEAB	
CCOC(=O)c1c(NC(=S)NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)sc2c1CCCC2	8764049	KFUJJQXCUVGFKG-LZDSYCOUSA-N	487.603	2.424	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CN(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1	8883411	UZRVOPMNFIOYRI-UHFFFAOYSA-N	460.582	2.395	0	40	JEAB	
CC(=O)c1cc2c(cc1NC(=O)c1ccc(F)c(S(=O)(=O)N3CCOCC3)c1)OCO2	9222129	FWKIFKQWIGOYNP-UHFFFAOYSA-N	450.444	2.030	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1N[C@@H](C)C(=O)N1CCc2ccccc21	9491870	PQYLAXZHERFHDZ-KRWDZBQOSA-N	459.568	2.496	0	40	JEAB	
CCN(C(=O)COC(=O)Cc1c(F)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9591844	JWSNRYLVKJDNKW-UHFFFAOYSA-N	488.903	2.098	0	40	JEAB	
Cc1ccc(Cl)cc1N1CCN(CCn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)CC1	10233907	YKYYPUDASFYTPQ-UHFFFAOYSA-N	469.977	2.077	0	40	JEAB	
O=C(NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc(N2C(=O)CCS2(=O)=O)cc1	11907147	SBXSJSUENLNDFX-OAQYLSRUSA-N	499.570	2.093	0	40	JEAB	
CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)o1	12052123	FNZZNZXSFSLSMS-UHFFFAOYSA-N	490.563	2.312	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2C)cc1	12472515	CKRZZPGHLRPXSZ-AWEZNQCLSA-N	467.551	2.493	0	40	JEAB	
Cc1ccc(NC(=O)[C@H](C)Sc2nnnn2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1	12529201	GTQHHJIZKNXADY-INIZCTEOSA-N	488.595	2.111	0	40	JEAB	
Cc1cc(C)n2nc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2n1	12754016	AXJHVRPCMAPPDT-MRXNPFEDSA-N	486.554	2.100	0	40	JEAB	
CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21	12762176	CUIZYLZNUNZJJQ-UHFFFAOYSA-N	470.595	2.445	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)C(C)C)cc1	12779927	CAZVDJYWYZBGDT-HRAATJIYSA-N	473.551	2.215	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C(=O)OC(C)C)cc3)CC2)cc1	13057221	SAJACVLDWKMJMO-UHFFFAOYSA-N	487.578	2.399	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCCO2	13101308	DHDWGWDXNTVUGX-OAHLLOKOSA-N	452.554	2.282	0	40	JEAB	
COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O	13119715	QBPPSYVLJMPIOB-QFIPXVFZSA-N	468.901	2.421	0	40	JEAB	
COc1cccc(-n2c(S[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1	15819282	ANMIPBWOVBZPAK-HUUCEWRRSA-N	473.576	2.178	0	40	JEAB	
O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCCO2)NCc1ccc(F)cc1	17155889	KWMXEDAVYMECMG-UHFFFAOYSA-N	486.525	2.333	0	40	JEAB	
CCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O	20152938	ODPRGAFSKLRTTQ-UHFFFAOYSA-N	454.571	2.476	0	40	JEAB	
COc1ccc(CCn2c(=O)[nH]c(O)c([C@@H]3NCCc4c3[nH]c3ccccc43)c2=O)cc1OC	20412265	VGQGFSRKOZSTLS-QFIPXVFZSA-N	462.506	2.219	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](c3cccs3)N3CCOCC3)CC2)cc1	21865875	RLCTUUDTDSBTQL-HXUWFJFHSA-N	478.640	2.146	0	40	JEAB	
CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[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@@]21C	21981451	KPAAFLZUAVPWNQ-UFBLNJRQSA-N	452.494	2.415	0	40	JEAB	
Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)C(=O)[C@H](C(=O)O)[C@@H]2S[C@H](C)N32)CC1	21985526	FDVXVWGZQHURLL-RDBACFOTSA-N	463.487	2.125	0	40	JEAB	
COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCc3ccc(S(N)(=O)=O)cc3)o2)c1	22108541	IKEDLMRQORJFPT-UHFFFAOYSA-N	472.519	2.500	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1	27533732	QNYHQWOTHPSONF-UHFFFAOYSA-N	482.452	2.156	0	40	JEAB	
C[C@H]1C[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C(=O)O1	32736370	HHPLHILYXKSQCW-YWZLYKJASA-N	462.499	2.197	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(Cl)c4)c(=O)c3s2)C1	33141184	SUGAYKGSPRYOBS-ZDUSSCGKSA-N	474.974	2.498	0	40	JEAB	
CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1nc(=O)c2ccccc2[nH]1	35414260	HOOHAYDFDIKUFY-UHFFFAOYSA-N	489.985	2.432	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4cccnc4)CC3)c[nH]c2c1	36353984	FGSFSRBTMDTGEO-NFOSPISASA-N	463.494	2.086	0	40	JEAB	
CN(C)C(=O)CN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1	36358099	JGTWYKAHJFKMIB-XMMPIXPASA-N	478.549	2.219	0	40	JEAB	
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1	39983197	SIABDIVJODNAKJ-HSZRJFAPSA-N	462.550	2.331	0	40	JEAB	
CCOCCN(C[C@H](C)C(=O)OC)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1	58314663	VRSYAKITMFQMFH-RDJZCZTQSA-N	460.618	2.131	0	40	JEAB	
CCOc1ccccc1-n1ccn(CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(=O)c1=O	67256730	GSSMMKFZRDXRNO-UHFFFAOYSA-N	455.467	2.062	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(c3ncc(S(=O)(=O)c4cccc(C)c4)c(N)n3)CC2)cc1	71772166	GFCWLFIZBRJDPY-UHFFFAOYSA-N	480.594	2.269	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(Cc3ccc(Br)s3)CC1)C2=O	96310221	CCXPYPMNBQALIL-UHFFFAOYSA-N	498.447	2.160	0	40	JEAB	
O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc(F)c(F)c1	101272388	TXRJTARENTWTHC-DLBZAZTESA-N	454.349	2.237	0	40	JEAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222483438	RMUCYHFJLNAWAE-FQEVSTJZSA-N	471.579	2.472	0	40	JEAB	
COc1ccccc1OCCNC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224116278	MHGHBKBKZRBRMW-UHFFFAOYSA-N	450.513	2.165	0	40	JEAB	
CN1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2	253401270	MQVIVASVYZSQET-BQGLBXTDSA-N	454.615	2.134	0	40	JEAB	
CC(=O)N1CCN(Cc2ccnc(N3CCOCC3)n2)C[C@H](Cc2cccc3cccnc23)C1	257273680	NHRGMGIPAPCSNO-NRFANRHFSA-N	460.582	2.384	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)CC1	408592117	NWVSAYFNVTZFLM-OAHLLOKOSA-N	473.979	2.050	0	40	JEAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)c(Cl)c2)cc1	408637138	YLBZLYHGUNDVPJ-UHFFFAOYSA-N	498.001	2.367	0	40	JEAB	
COCCn1nc([C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)C2)n(C2CC2)c1=O	585233794	OZKGEJOZAIETIT-IBGZPJMESA-N	460.600	2.473	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1ccc(F)cc1)C2	1549166483	FLVMBYXXSQLYNY-HSZRJFAPSA-N	478.568	2.442	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1)c1ccc(F)cc1	1365467	KZBQOCFDOVSZKR-HNNXBMFYSA-N	458.519	2.080	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1	9095910	MCTLBVIDMDORQZ-CZUORRHYSA-N	490.611	2.480	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O	9223843	TXHDSBFPPZXRNT-UHFFFAOYSA-N	478.571	2.063	0	40	JEAB	
C[C@H]1CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C[C@H](C)O1	9335206	WMUUYNXKQNWRTB-GJZGRUSLSA-N	458.964	2.307	0	40	JEAB	
O=C(Cn1cc(S(=O)(=O)CC(=O)N2CCCc3ccccc32)c2ccccc21)N1CCOCC1	9519734	HSDAIOGNGLHPPK-UHFFFAOYSA-N	481.574	2.253	0	40	JEAB	
O=C(CSc1nnnn1Cc1ccco1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	11676354	TVEJUZUXBMNTEG-UHFFFAOYSA-N	498.590	2.093	0	40	JEAB	
CNC(=O)[C@@H]1CN(CC(=O)Nc2ccc(I)cc2)c2ccccc2O1	12516973	DJHRYMQCPTUMPR-INIZCTEOSA-N	451.264	2.243	0	40	JEAB	
CCn1c(CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	12559090	KBVFZTQVWBFQHE-HSZRJFAPSA-N	467.551	2.200	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(c2ccccc2)CC1	13073486	WEQFDOLSMQSZHB-JOCHJYFZSA-N	459.568	2.110	0	40	JEAB	
COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1	13074228	QGZCAVZGBVLDRS-UHFFFAOYSA-N	450.542	2.337	0	40	JEAB	
O=C(CN(Cc1ccccc1Cl)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1	13150966	XBFNWWYWKQSFEO-SFHVURJKSA-N	497.976	2.081	0	40	JEAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1	14230535	NIOLQTZWCJGKMY-UHFFFAOYSA-N	463.523	2.055	0	40	JEAB	
CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12	15958493	YXKLVBVANMTDHK-XXPWESIGSA-N	465.531	2.089	0	40	JEAB	biogenic
S=C(NCc1ccco1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1	20503911	BAWAOFGRCVOLHN-PCCBWWKXSA-N	454.644	2.171	0	40	JEAB	biogenic,in-vitro
Cc1c(Cl)cccc1-n1c(C)c(C)n2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12	22386120	AYDZZODMZFLLBS-UHFFFAOYSA-N	470.961	2.049	0	40	JEAB	
COc1cn(CC(=O)Nc2ccccc2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	22698587	HQDZCWGQCKADHA-UHFFFAOYSA-N	450.495	2.047	0	40	JEAB	
C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	23078183	UVBGVSZZQXZJEI-GASCZTMLSA-N	458.964	2.307	0	40	JEAB	
CCOCCN1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	23108670	XJTAPUHHBRKVDN-NRFANRHFSA-N	479.581	2.112	0	40	JEAB	
CCOC(=O)c1ccc(N2CCN(CN3C(=O)C(=O)c4ccc(Br)cc43)CC2)nc1	23145221	YQLVMWJQWHTVAW-UHFFFAOYSA-N	473.327	2.330	0	40	JEAB	
Cc1sc2nc(CN3CCOCC3)nc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C	25427038	YKTNQBGMQLRDMV-UHFFFAOYSA-N	461.613	2.442	0	40	JEAB	
CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)[C@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@H]12	95351885	CONBTXORHUVIBS-NHCICSSKSA-N	467.595	2.487	0	40	JEAB	
COC(=O)c1cc(C)sc1N1C(=O)[C@@H]2CN[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	101128665	KSVQAJLAFJINBI-FYYVMTAXSA-N	490.335	2.162	0	40	JEAB	
CCOc1ccc(NC(=O)CN(C)C(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1OCC	102608062	XFDCXOQUBNCCQD-QZTJIDSGSA-N	457.527	2.222	0	40	JEAB	
CCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)CC1	222611807	OERDZPFDZFVVAF-QFIPXVFZSA-N	471.579	2.159	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)n2)cc1	223770300	JGTJHMXLBQNLFS-UHFFFAOYSA-N	464.931	2.477	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408650921	AGXNMAITCQHVGS-VQOQZMAISA-N	461.312	2.435	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O	4057878	MLAGTHKFCHCVGK-FQEVSTJZSA-N	496.564	2.422	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	8749524	TWMBIPMCTOVLGO-RDJZCZTQSA-N	498.561	2.376	0	40	JEAB	
C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)[C@@H]1C	9438610	VXBUDJFHYVFXSF-HDMKZQKVSA-N	472.991	2.459	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1	9883813	XSPRTGSLTGVLSE-UHFFFAOYSA-N	477.539	2.246	0	40	JEAB	
O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	12541850	LIUWEQMOMCGOLE-HZPDHXFCSA-N	462.553	2.448	0	40	JEAB	
COC(=O)C1CCN(C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)CC1	12569176	PIYYFJWGEOJYNF-UHFFFAOYSA-N	458.565	2.343	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)C[C@](C)(O)C(F)(F)F	12909065	WBVVWEJZXREVJU-SFHVURJKSA-N	482.477	2.055	0	40	JEAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)N2CCN(C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1OC	13084755	IEKSNSQPMXPCJT-JOCHJYFZSA-N	496.564	2.330	0	40	JEAB	
CC[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1	13503348	JSYOKPZQYVQDII-IFMALSPDSA-N	491.585	2.207	0	40	JEAB	
C[C@@H](NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(S(C)(=O)=O)cc1	14246318	BKSHGKFHMNCOBZ-WBVHZDCISA-N	475.592	2.128	0	40	JEAB	
CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(C)(=O)=O	14399788	IJWPYZDORADZOR-UHFFFAOYSA-N	495.623	2.270	0	40	JEAB	
COCCn1nnnc1C1(N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)CCN(C)CC1	20142535	AAJNTGYUCARMSA-QFIPXVFZSA-N	495.628	2.072	0	40	JEAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1C	20802963	NDHOMKRCHBPHLX-QHCPKHFHSA-N	498.027	2.435	0	40	JEAB	
O=C(COC(=O)c1cccc(I)c1)CN1CCN(C(=O)c2ccco2)CC1	36383706	MTPUVJCZHPGUQI-UHFFFAOYSA-N	482.274	2.068	0	40	JEAB	
CC(C)C[C@H](C(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)N1C(=O)c2ccccc2C1=O	62626409	ZUKUQQOWWXHICX-JOCHJYFZSA-N	487.560	2.278	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3ccc(Br)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	63376206	OWKYIDFLQGGWNN-ROUUACIJSA-N	495.395	2.481	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1	67205219	IUVVIMBFJADWFK-HSZRJFAPSA-N	497.640	2.226	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NC[C@H]1CCN(c2ccccc2)C1	69946938	NWODJBKGOFEHNB-GOSISDBHSA-N	459.568	2.159	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31	100901991	KTTHAKJMLPSJHY-AQMHEWJTSA-N	471.560	2.170	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@@H](C(=O)OC(C)C)[C@@H]3C2=O)cc1	101262019	GQAKSUCFVQTQEH-YDHLFZDLSA-N	476.532	2.312	0	40	JEAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1	105685352	PBKBQPGPUJJZBR-DCODBMFOSA-N	485.587	2.060	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c2ccccc2O1	222753597	SVPLVHWGMHAQMS-JOCHJYFZSA-N	488.562	2.453	0	40	JEAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	223722150	SLYUZNUZVNNKJU-AWEZNQCLSA-N	452.529	2.219	0	40	JEAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224297396	PIVWXFPHYBQFGK-INIZCTEOSA-N	475.542	2.160	0	40	JEAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	225927154	HDIGMQLWKKUQNL-IVAOSVALSA-N	454.504	2.421	0	40	JEAB	
CC(=O)N[C@@]12CN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2	257256790	KMXWILJXONHJST-KZQOYIJHSA-N	491.636	2.345	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c1	408654083	JKGUPKVANINBQR-ZDUSSCGKSA-N	475.885	2.032	0	40	JEAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(OC)cc3OC)CC2=O)cc1	408657260	OQLYVTLDKIKEAM-OAHLLOKOSA-N	456.451	2.025	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1	408658417	KVJCVQUANXCQQN-OAHLLOKOSA-N	456.451	2.025	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2C[C@@H](O)COc1ccccc1	678026	BYJSUAMPMUMZMZ-QGZVFWFLSA-N	452.536	2.198	0	40	JEAB	
C[C@@H]1C[C@H](C(F)(F)F)n2ncc(CNC(=O)c3c(I)cnn3C)c2N1	2787429	BNYOPLJQIVCQJF-GMSGAONNSA-N	468.221	2.459	0	40	JEAB	
CCn1cc(NC(=O)c2cc3ncc(Br)cn3n2)c(C(=O)NCc2ccco2)n1	2791754	XRTJPDGYAIPRCL-UHFFFAOYSA-N	458.276	2.484	0	40	JEAB	
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	3977980	FEBLZLNTKCEFIT-IAVDXEEYSA-N	452.494	2.367	0	40	JEAB	
Cc1ccc2cc(CN(CCN(C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1C	6410181	KGLVFQQPILWWPT-UHFFFAOYSA-N	459.660	2.105	0	40	JEAB	
CCCc1cc(O)nc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	8750445	ASRHVSUEWVABKI-CQSZACIVSA-N	466.585	2.275	0	40	JEAB	
O=C(NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCCC1	9577955	NYOZUULHPPTIMD-SFHVURJKSA-N	457.980	2.032	0	40	JEAB	
CCCn1c(N)c(C(=O)CSC2=N[C@H](C(C)C)C(=O)N2c2ccc(C)cc2)c(=O)n(C)c1=O	9632521	BSLRFZDAOSZHTQ-GOSISDBHSA-N	471.583	2.191	0	40	JEAB	
Cc1nn(CC(=O)N2CC[C@H](C)Sc3ccccc32)c(C)c1S(=O)(=O)N1CCOCC1	9691101	MLLBXSZAMMTGII-HNNXBMFYSA-N	464.613	2.438	0	40	JEAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1	10314765	OHASIQQOPNOONP-UHFFFAOYSA-N	480.612	2.253	0	40	JEAB	
Cn1c(=O)c2c(nc(NCCc3ccccc3)n2C[C@H](O)COc2ccc(Cl)cc2)n(C)c1=O	10385998	AJVIPTONXKRMIE-SFHVURJKSA-N	483.956	2.182	0	40	JEAB	
COC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)CCCCC1	12699481	VUCUKVIGWURYBU-UHFFFAOYSA-N	468.572	2.097	0	40	JEAB	
NC(=O)c1ccccc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	12851479	RRDSCUCDUGILHA-UHFFFAOYSA-N	465.539	2.282	0	40	JEAB	
COc1cc(C)ccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2OC)[C@@H](C)C1	12998422	WQRAYYQWAMNJQQ-KRWDZBQOSA-N	468.597	2.404	0	40	JEAB	
COc1ccc(CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)N1CCOCC1	13095351	BQUKPQJYXHYWNA-UHFFFAOYSA-N	487.622	2.224	0	40	JEAB	
CCC[C@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503307	MUCAFURMLKJJSZ-PZJWPPBQSA-N	465.616	2.200	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	13633373	OOOHZLPWPORPEK-UHFFFAOYSA-N	489.594	2.169	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1	14022799	FIIADTDPNHNFQX-LJQANCHMSA-N	493.607	2.181	0	40	JEAB	
CNC(=O)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1	15634564	ZHTMLCNGEUNOBB-CALCHBBNSA-N	459.568	2.116	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1Cl	20006547	MXYBYOGDQRBMKT-OAQYLSRUSA-N	496.029	2.077	0	40	JEAB	
Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21	20178539	KFTKFXGCCHDYMJ-UHFFFAOYSA-N	456.568	2.393	0	40	JEAB	
O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)c1ccc2c(c1)OCO2	20503892	QMXURHGGLPSVAF-ILWGZMRPSA-N	463.582	2.073	0	40	JEAB	biogenic,in-vitro
C[C@H](OC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)NC1CCCC1	20883318	OQNGQALXXNDNHL-GDLVEWKHSA-N	467.371	2.012	0	40	JEAB	
Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)no1	22196371	MJMCZKNBOMVECG-LBPRGKRZSA-N	485.478	2.137	0	40	JEAB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1	22788515	UHHVNTGGDMSDQU-HXUWFJFHSA-N	453.539	2.221	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CN3C(=O)C(=O)N(CCc4cccs4)C3=O)CC2)c(F)c1	23845098	DZXLHTXJAJTGCN-UHFFFAOYSA-N	458.515	2.203	0	40	JEAB	
CC(C)OC(=O)C[C@H](NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1Cl	31497200	MZTKPHCAHNULKX-KSSFIOAISA-N	483.974	2.005	0	40	JEAB	
C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc(-n2cncn2)cc1	32863117	VEWUNDCVWWANGF-HNNXBMFYSA-N	476.509	2.323	0	40	JEAB	
COC(=O)c1cc(N2CCOCC2)ccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O	40040322	PAPWRWMWEOUDSW-UHFFFAOYSA-N	459.524	2.020	0	40	JEAB	
COc1cc(NC(=O)COC(=O)[C@H](NC(=O)c2cc(Cl)ccc2F)[C@@H](C)O)cc(OC)c1	48302642	STCOSRVUJUAMFI-NSPYISDASA-N	468.865	2.157	0	40	JEAB	
CCOC(=O)C1=C(CN2CC(=O)N(CCc3ccccc3)C(=O)C2)NC(=O)N[C@H]1c1ccc(C)cc1	51318517	LYVOWMOESZXHPT-VWLOTQADSA-N	490.560	2.080	0	40	JEAB	
C[S@@](=O)Cc1cccc(C(=O)OCCNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1	62569410	SQDMOCAJOHEHCL-YTTGMZPUSA-N	492.619	2.327	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1	63376244	CAODNPXKRVIDJO-PMACEKPBSA-N	464.971	2.414	0	40	JEAB	
CCCn1cc(C(=O)N2C[C@H]2C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	67337671	QBHUOEFOJANQDQ-GJNAARLKSA-N	451.980	2.302	0	40	JEAB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1c1cccc(O)c1)[C@H]1[C@H]2C(=O)N(c4cccc(O)c4)C(=O)[C@@H]2[C@H]31	100088188	QFYHQOVFUCVDIL-UDWPLSEGSA-N	456.454	2.071	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222851311	OSRJEBCQTANBJZ-CQSZACIVSA-N	485.965	2.417	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222969799	FYJYMODDOCNSDL-INIZCTEOSA-N	493.557	2.264	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222990116	DSJJBQDTHIZKLJ-IBGZPJMESA-N	461.584	2.323	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc2c(c1)OCCO2	223077852	OYIMIDBFVWBBTI-UHFFFAOYSA-N	474.579	2.479	0	40	JEAB	
COc1ccccc1OCCNC(=O)CN(c1ccccc1Br)S(C)(=O)=O	223694763	JTEUTDFNQJQLCG-UHFFFAOYSA-N	457.346	2.419	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224022700	CUUGNIKFPAKVTK-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCN(Cc2ccccc2)C[C@H]1C(N)=O	257269213	MPAVIPIKLIFAGL-QHCPKHFHSA-N	460.582	2.158	0	40	JEAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCCC2=CCCCC2)cc1	260714090	ALVQNSPILFDXCW-GOSISDBHSA-N	465.616	2.310	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)N(CC(=O)O)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)cc1	585268703	HGIJSIIZOVQABZ-UHFFFAOYSA-N	499.545	2.398	0	40	JEAB	
O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1)NC[C@H]1CCCO1	887663	CRUHQPSYWZBURF-GOSISDBHSA-N	477.550	2.278	0	40	JEAB	
COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)c(C)c2)c1	2409659	YTAFYJLTAJGDSO-QFIPXVFZSA-N	488.422	2.291	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccn(CC)n3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2786866	PHJYQZJTHOYHSB-UBXANZILSA-N	482.562	2.032	0	40	JEAB	
COc1ccc2nc(NC(=S)NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1	3275032	TXNSYEZXODLOKU-UHFFFAOYSA-N	492.604	2.453	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281189	HRKRURXHOTXNCO-NFBKMPQASA-N	493.568	2.444	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N=C(N3CCN(c4ccc(F)cc4)CC3)N2)cc1	8758283	YASFJSIUPIGKRJ-HXUWFJFHSA-N	467.501	2.008	0	40	JEAB	
COCCCN(C(=O)c1cc2cnn(C(C)C)c2nc1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	8941100	APCFJQNEJDDLNM-UHFFFAOYSA-N	471.562	2.092	0	40	JEAB	
COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccc3c(c2)OCO3)cc1	9088839	XHNGPYXJENRTND-UHFFFAOYSA-N	459.462	2.139	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)C[C@H]2OC(=O)c3ccccc32)c(=O)[nH]c1=O	9125972	MOQRUXCWWURGJK-QGZVFWFLSA-N	452.467	2.347	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1	9138269	NBOVZDLDWFQTJY-UHFFFAOYSA-N	486.015	2.482	0	40	JEAB	
O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	9223942	PHWSETHAUDPNER-OLZOCXBDSA-N	479.411	2.323	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)N[C@@H]1CCS(=O)(=O)C1	9390364	HCWKVQXNIWXUAZ-CYBMUJFWSA-N	463.968	2.435	0	40	JEAB	
O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)NC[C@H]1CCCO1	9517966	NRHLVVVGMDUYQS-IUODEOHRSA-N	479.559	2.056	0	40	JEAB	
COCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1	9684117	UJNHKJKOHUWMNZ-UHFFFAOYSA-N	454.774	2.155	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	9996049	QSIHPWIMWALPDP-JOCHJYFZSA-N	489.619	2.149	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccc(O)c(OC)c2)cc1	10232134	HZBVGBXGJXYJKV-IBGZPJMESA-N	451.439	2.111	0	40	JEAB	
CCC[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCCCC(=O)O	11867282	ZKSQIOHGIKKUOQ-IBGZPJMESA-N	458.511	2.317	0	40	JEAB	
CCCCCN(C(=O)CCCSc1nncn1C)c1c(N)n(CCCC)c(=O)[nH]c1=O	12542200	DDCHKYYVSPIDTQ-UHFFFAOYSA-N	451.597	2.143	0	40	JEAB	
COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc1C)CC2	13688380	FNAGASKVZLRATE-OAHLLOKOSA-N	494.591	2.072	0	40	JEAB	
COc1ccc(Br)cc1-c1nc(COC(=O)Cn2ccc(=O)[nH]c2=O)cs1	13986656	HQUCCTWADNSGQU-UHFFFAOYSA-N	452.286	2.175	0	40	JEAB	
CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(C(N)=O)CC2)s1	15943675	WXIJQGJHGZZKKJ-UHFFFAOYSA-N	478.017	2.125	0	40	JEAB	
CCc1ccc(NC(=O)C(=O)NCCN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	19805561	HZXIWZTVYGFJFU-UHFFFAOYSA-N	494.617	2.463	0	40	JEAB	
CC(C)CCOc1ccc([C@@]2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1	20791420	KNCJPWUQIYTCDU-VWLOTQADSA-N	474.602	2.170	0	40	JEAB	
COc1cc(CNC(=O)c2cccc(S(=O)(=O)NCC(F)(F)F)c2)cc(OC)c1OC	21936416	GFNNKENHNRTVQE-UHFFFAOYSA-N	462.446	2.483	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2cc(OC)ccc2OC)cc1	22229316	OGLLSTPXBJMJPG-UHFFFAOYSA-N	463.556	2.032	0	40	JEAB	
O=C(NCCC(=O)N1CCN(Cc2ccccc2)CC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	31812000	YDKYGSYCKGZNGK-FQEVSTJZSA-N	452.530	2.029	0	40	JEAB	
O=c1cc(CN2CCN(c3ccccc3S(=O)(=O)C(F)(F)F)CC2)nc2sccn12	32809725	XPAJOMMHGDEFHJ-UHFFFAOYSA-N	458.487	2.372	0	40	JEAB	
O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	32983236	MXXQXHXAMMVLFQ-REWPJTCUSA-N	452.507	2.369	0	40	JEAB	
COCCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	33939947	WKPBYCLTQWQXSJ-VGOBXEONSA-N	487.641	2.317	0	40	JEAB	
COc1c(-c2ccccc2)cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)c1O	35466178	ULMASYHIMBKYFX-MDYSUIJBSA-N	468.458	2.006	0	40	JEAB	biogenic,in-vitro
C[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1	36579826	DKCXWFXWGPOXFO-OAHLLOKOSA-N	468.941	2.134	0	40	JEAB	
CCCCCCn1c(CN2CCN(c3ccccc3F)CC2)nc2c1c(=O)n(C)c(=O)n2C	57120964	ATUXUMAAUPWODT-UHFFFAOYSA-N	456.566	2.475	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1	67197192	LTUBSZYHORPSEM-UHFFFAOYSA-N	462.481	2.292	0	40	JEAB	
O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCN(c3ncccn3)CC1)c1ccccc12	67262634	POZIPAKAMCEBJY-UHFFFAOYSA-N	472.534	2.227	0	40	JEAB	
C[C@@H]1CCCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)C1	67337129	WRTFKJNIROKDRR-MRXNPFEDSA-N	466.007	2.457	0	40	JEAB	
O=c1occ(CN2CCN(c3ccc(F)cc3)CC2)c(O)c1CN1CCN(C2CCOCC2)CC1	79496424	JVJQPMNDZIBPAQ-UHFFFAOYSA-N	486.588	2.103	0	40	JEAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O	97674619	FQCYGTQNHFTZPP-FOWTUZBSSA-N	474.514	2.233	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	102614108	YLIMDHPVHSKYIS-ULQDDVLXSA-N	466.556	2.024	0	40	JEAB	
O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(F)cc5)[C@@H]34)[C@@H]2C1=O	217615063	XPYPCAVHRVTFLO-ROXILAINSA-N	460.508	2.133	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222605137	YXLZZTMZVZDPRV-AWEZNQCLSA-N	485.965	2.417	0	40	JEAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NCC(C)C	224127143	RGQFTWHWNOWBNR-SFHVURJKSA-N	471.579	2.329	0	40	JEAB	
Cc1cccc(-c2noc(CN(C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1	225565145	ZKDVAXCULOPCOJ-UHFFFAOYSA-N	456.524	2.338	0	40	JEAB	
CC1(C)NC(=O)N(CCC(=O)N2CCCC[C@@H]2C2CCN(C(=O)COc3ccccc3)CC2)C1=O	257306430	SUGDBUOFLMQVQB-OAQYLSRUSA-N	484.597	2.406	0	40	JEAB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	3209692	KJDYUNZWUHTWMX-UPVQGACJSA-N	485.606	2.229	0	40	JEAB	
Cc1c(OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)ccc2c(-c3ccccc3)cc(=O)oc12	8995256	IRNWDXGCMSQOCN-HSZRJFAPSA-N	466.490	2.489	0	40	JEAB	biogenic
Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	9263186	DFULBXGYJQCNFB-UHFFFAOYSA-N	457.487	2.386	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@H](CC(C)C)C1=O	9562664	LRRRHUQGBKJNQD-QGZVFWFLSA-N	462.547	2.226	0	40	JEAB	
COc1cc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc(OC)c1OC	9937358	HAVGOFMBRGWMLR-UHFFFAOYSA-N	465.462	2.088	0	40	JEAB	
COc1cc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc(OC)c1	10659194	YVIQGFRTNVQZAT-UHFFFAOYSA-N	473.555	2.203	0	40	JEAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	10727811	LHBXHJLSWGNLON-AWEZNQCLSA-N	456.480	2.470	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1C	12812427	SOLBUJDKRZSIKI-UHFFFAOYSA-N	471.583	2.035	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)CN(C)Cc2ccc(Br)s2)c(=O)[nH]c1=O	12859106	XJUYQGKHVGYSHP-UHFFFAOYSA-N	472.409	2.228	0	40	JEAB	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)CC(=O)Nc1ccccc1Cl	13038357	XSFSSLZOIWPVSD-INIZCTEOSA-N	495.001	2.258	0	40	JEAB	
NC(=O)c1c(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCCC2	13163772	YBTDGWNEZYGMTR-UHFFFAOYSA-N	494.614	2.200	0	40	JEAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)NCc3ccco3)cc1)C2=O	15438110	KKIDBBBRQYUHQN-NYHFZMIOSA-N	474.539	2.197	0	40	JEAB	
O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1	17170778	OJTZDRRHDLOPSD-UHFFFAOYSA-N	459.955	2.322	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](NCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1	18220115	XUDCJMPXUNYWAN-QHCPKHFHSA-N	482.556	2.436	0	40	JEAB	
C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccc(N2CCOCC2)nc1	21521343	PSJVLTFRPHOWBW-ZDUSSCGKSA-N	473.382	2.208	0	40	JEAB	
Cn1c(=O)n(CCN2CCOCC2)c(=O)c2c1nc1n(-c3ccccc3F)c(-c3ccccc3)cn21	22406716	PUPLATYRKMVAHH-UHFFFAOYSA-N	488.523	2.277	0	40	JEAB	
O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC(=O)NC[C@@H]1COc2ccccc2O1	22786246	NBRXHKAUPQUOMX-QGZVFWFLSA-N	481.578	2.080	0	40	JEAB	
O=C(c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(c2ccccc2O)CC1	23080123	QUTMWIBWVVIQIV-UHFFFAOYSA-N	493.545	2.325	0	40	JEAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1cc(Cl)cc2c1OCOC2	23718675	URAANMVZZJTESM-UHFFFAOYSA-N	451.859	2.363	0	40	JEAB	
CCOc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	25767195	HLMMTTVPUGMERS-UHFFFAOYSA-N	461.584	2.372	0	40	JEAB	
COCCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	33939946	WKPBYCLTQWQXSJ-SQWBXWHFSA-N	487.641	2.317	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(Nc3ccc(Cl)cn3)n2)cc1	49452495	ZPKZCDVZQSXXLC-UHFFFAOYSA-N	451.961	2.484	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)CC2)c(F)c1	57290231	LMVSPIUXCBWMDN-QFIPXVFZSA-N	487.597	2.366	0	40	JEAB	
CCN1CCN(Cc2ccc(NC(=O)CNC(=O)[C@H]3c4ccccc4C(=O)N3C3CC3)cc2)CC1	69947073	WCZAMZMAPVXCGL-RUZDIDTESA-N	475.593	2.238	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSCC(=O)/N=c2\sc3cc(Cl)ccc3n2C)CC1	100825399	NOWZSCQTHMZFCG-UZYVYHOESA-N	471.004	2.354	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223040273	PUDADNVYJAMHKQ-LJQANCHMSA-N	475.567	2.043	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223143993	VVLWDJIUMXBFLB-SFHVURJKSA-N	477.970	2.428	0	40	JEAB	
CS(=O)(=O)N1CCN(Cc2ccnc(N3CCCCC3)n2)C[C@H](COc2ccccc2)C1	257261593	LIADLEZZBASLTE-FQEVSTJZSA-N	459.616	2.239	0	40	JEAB	
CCCn1ccc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)n1	585287537	YQLVBBXLANJWGB-DEOSSOPVSA-N	490.988	2.486	0	40	JEAB	
COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2ccc(OC)c(OCC(=O)OC)c2)c1O	1547211201	ZAHQPIKGZCQQLF-QGZVFWFLSA-N	477.510	2.154	0	40	JEAB	
CN(C)[C@H](CNC(=O)NCCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1	1563815400	GGMQBRNBRVIJBV-HXUWFJFHSA-N	458.994	2.376	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1	1373876	HLFPMAXFCUWKMM-UHFFFAOYSA-N	482.541	2.184	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	2645717	GMZLCGMNQBSYCJ-UHFFFAOYSA-N	482.562	2.179	0	40	JEAB	
CCn1c(SCC(=O)Nc2cc(C)on2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	3353564	IYIACBVQHWQVMF-UHFFFAOYSA-N	465.557	2.104	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3C4C=CC([C@@H]3C2=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1	4141429	XJVPSXCUYRESEV-CLGXJXAXSA-N	458.470	2.431	0	40	JEAB	
COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)c1	8907403	CXEWKKUKBSBZOQ-ZDUSSCGKSA-N	461.569	2.253	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NC1CCCC1	9184567	PFUGOFJWKPCKTO-UZLBHIALSA-N	453.580	2.426	0	40	JEAB	
COc1cc(C(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC	9190009	YOORSRHNPSUEKD-GOSISDBHSA-N	455.511	2.299	0	40	JEAB	
CCn1c(COC(=O)Cn2cc(C(F)(F)F)ccc2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	9468351	FYPMFYZXNGHCFB-UHFFFAOYSA-N	486.472	2.230	0	40	JEAB	
O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1	9512719	KIMORUURSAPGII-FQEVSTJZSA-N	489.569	2.267	0	40	JEAB	
NC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)s2)cc1	9517884	VAMDQSSADBXKNN-CQSZACIVSA-N	496.574	2.359	0	40	JEAB	
COc1ccc(Cn2nnnc2SCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	9788890	HUDFHRNUFOHSHD-UHFFFAOYSA-N	461.569	2.043	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1	12569380	KLXGNSSISDFPHL-UHFFFAOYSA-N	452.554	2.240	0	40	JEAB	
O=C(N1CCOCC1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1	13083328	LOLCPYNVROCJCY-OAHLLOKOSA-N	457.922	2.260	0	40	JEAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O	13164806	FKTNKHZCUHPEMU-IBGZPJMESA-N	471.271	2.121	0	40	JEAB	
CCOc1cc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c(OCC)cc1-n1cnnn1	13464742	ULAQIRYUJAVBST-UHFFFAOYSA-N	464.592	2.099	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c1C	17597751	ZJZAKIBPYTYOQL-CQSZACIVSA-N	455.467	2.288	0	40	JEAB	
C[C@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1NCCO)c1cc2ccccc2o1	19356176	BPIRNFPQQZNWMU-HNNXBMFYSA-N	489.550	2.122	0	40	JEAB	
CN1CCc2c(sc3nc(N4CCN(CCO)CC4)n(-c4ccc(Cl)cc4)c(=O)c23)C1	20441334	OAMFOKOFYYXXKE-UHFFFAOYSA-N	460.003	2.203	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1	22523688	AKFJYLQZJDYXRY-UHFFFAOYSA-N	474.564	2.450	0	40	JEAB	
O=C(NCc1ccccc1)NC1(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCCC1	25346127	AORCKKMJIQYQTC-UHFFFAOYSA-N	484.622	2.473	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O	25765319	CWBCWQIQLOFNIY-XUUSCSPLSA-N	454.552	2.029	0	40	JEAB	
O=C(CCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1	31538139	FLLXPFDUDKEZGG-UHFFFAOYSA-N	456.442	2.298	0	40	JEAB	
CCN(CC(=O)Nc1sc2c(c1C(N)=O)CCC2)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1	35351421	ARUNCLSAERNDMU-UHFFFAOYSA-N	485.566	2.050	0	40	JEAB	
CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(CC(=O)N4CCCC4)CC3)c[nH]c2c1	36359754	NPEGUQOJJWAMTO-QFIPXVFZSA-N	455.559	2.128	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1	57478477	VUXNARLDYRIESU-QFIPXVFZSA-N	466.538	2.471	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2sccc2S(=O)(=O)NC[C@H](O)c2ccccc2)C1	62613886	MTLXTLBQMOMNMT-NUJGCVRESA-N	480.608	2.421	0	40	JEAB	
O=C(c1ccc(N2CCCC2)nn1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	62620787	ZCDTYOLULWYQMK-UHFFFAOYSA-N	486.417	2.048	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1ccccc1F	65101312	JEMVTDPGZMIYNZ-UHFFFAOYSA-N	470.530	2.126	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2cnc3nc(N4CCC[C@H](C)C4)sc3c2=O)cc1OC	67226037	RJGNASRBSQIQNJ-HNNXBMFYSA-N	471.583	2.465	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]12	101175315	AMHLPLJMBFYLMX-LPFVUDNOSA-N	486.571	2.391	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@@H]1CCCO1	101479357	AAVYRFFKXARFRU-IIZPIQPGSA-N	479.643	2.207	0	40	JEAB	
COC(=O)COc1ccc(Br)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	107966976	UDPOCNNAHOMIBR-ZSOIEALJSA-N	493.266	2.473	0	40	JEAB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)c1	138585078	BMPAOEOMWRXZOZ-CQSZACIVSA-N	475.885	2.032	0	40	JEAB	
CCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	169295477	JITJXNRZRRHLIV-MTRQESLESA-N	495.576	2.102	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	222751542	QXWFHOYLBMHEAH-UHFFFAOYSA-N	495.623	2.485	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223083564	OYRLJVZKZJZVQK-IBGZPJMESA-N	461.584	2.323	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223226266	PVCCVWYEBKPUPH-HXUWFJFHSA-N	482.553	2.131	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223998247	PIPDYBITAFVYFX-SFHVURJKSA-N	461.584	2.178	0	40	JEAB	
COC(=O)c1ccc(Cl)c(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	224007199	BQBIFFATCPVNKT-UHFFFAOYSA-N	456.904	2.403	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC	224978390	LBNYHNGSQHSOMM-UHFFFAOYSA-N	461.540	2.398	0	40	JEAB	
COc1cc(Cl)cc2cc(C(=O)N3CCC4(CC3)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO4)oc12	257339551	ZCFNRFLFOIRRMU-PXNSSMCTSA-N	486.974	2.159	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1OC	260885947	BHJPLYMMIPKUHC-GOSISDBHSA-N	491.610	2.007	0	40	JEAB	
COc1ccc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cn1	585283411	FDORSQKIXJGFFF-DEOSSOPVSA-N	489.956	2.283	0	40	JEAB	
C[C@@H](C(=O)OCC(=O)NCO)c1ccc2cc(OC(=O)CCCCCO[N+](=O)[O-])ccc2c1	2061000444	QFVPTAQKWJXJOX-OAHLLOKOSA-N	462.455	2.227	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc3c2=O)cc1Cl	3391360	HAYZFQKODGPGNF-UHFFFAOYSA-N	497.964	2.302	0	40	JEAB	
COC[C@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1	3430133	GCHHTRPMUHYYDT-AWEZNQCLSA-N	454.574	2.154	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)cc1	9227718	RSRBPVQBKDYGCY-UHFFFAOYSA-N	484.357	2.318	0	40	JEAB	
O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCc1ccc(F)cc1	9746618	KWEJLNQDEIMPJJ-QGZVFWFLSA-N	453.561	2.253	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2	12417109	YBFVALLUESYYKT-SNVBAGLBSA-N	466.468	2.019	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1	12798419	FZSHFNQKDMZBDM-IBGZPJMESA-N	459.524	2.058	0	40	JEAB	
CCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c2ccccc21	12907884	HPMWXQGGMXKKKD-UHFFFAOYSA-N	478.521	2.024	0	40	JEAB	
COc1cc2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)[nH]c(=O)c2cc1OC	13637522	PMZXORABPDQAIQ-UHFFFAOYSA-N	478.958	2.100	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1	15152921	RECRQVIYYWKHAQ-GASCZTMLSA-N	458.964	2.022	0	40	JEAB	
CCOC(=O)C1=C(CSc2nnnn2-c2ccccc2OC)NC(=O)N[C@H]1c1ccco1	15411157	JTHQOIQDFWIVMP-KRWDZBQOSA-N	456.484	2.227	0	40	JEAB	
CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)ncn3n2)cc1	15772639	HJNNVGCKSGHOEI-UHFFFAOYSA-N	461.522	2.497	0	40	JEAB	
Cc1nn(-c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2CC(C)C)c(C)c1C	16991709	RXIFRGJTAMMVKR-UHFFFAOYSA-N	478.553	2.407	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCc2cccnc2)Oc2ccccc21	20453117	ARFBJUALJXCCDK-NRFANRHFSA-N	466.519	2.177	0	40	JEAB	
C[C@H](OC(=O)c1cc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	21590719	HBMDGMCRGJXDRE-HNNXBMFYSA-N	469.519	2.497	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2ccccc12	24113610	JXLFRTFCOPVTKM-UHFFFAOYSA-N	452.458	2.448	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O[C@H](C)C(=O)N2CCCCCC2)CC1	24972308	KGFHBZAHSMOZNO-QGZVFWFLSA-N	480.583	2.208	0	40	JEAB	
CNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1	26811597	HVPBAQULWJAREL-UHFFFAOYSA-N	458.508	2.396	0	40	JEAB	
CCc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)s1	34858777	DMMWZZVOFCBBKG-UHFFFAOYSA-N	488.595	2.267	0	40	JEAB	
O=C(CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)Nc1ccc(Br)cc1	40135403	HPEOWDJHSKBQDK-UHFFFAOYSA-N	463.357	2.154	0	40	JEAB	
CC(C)[C@@H](CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)N(C)C	48302522	LXDQSYSHVJIYDE-QGZVFWFLSA-N	491.441	2.168	0	40	JEAB	
C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccc(CCN2CCOCC2)cc1	70007779	PXPWWYAMIGNCQZ-SANMLTNESA-N	462.550	2.499	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)OCCO2	102283745	SQDJYPJPCASQNA-UHFFFAOYSA-N	473.478	2.077	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1	103273534	HQOWHVVVJRRTNY-WOJBJXKFSA-N	453.520	2.401	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224084627	KTYUHNJMQKQQCX-GOSISDBHSA-N	478.590	2.034	0	40	JEAB	
COc1ccc(CCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC	225221713	LTZRRADHBHAPPH-UHFFFAOYSA-N	478.567	2.380	0	40	JEAB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCCN1CCOCC1	408623448	TXYGSIDRCUYXOB-UHFFFAOYSA-N	469.966	2.118	0	40	JEAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCn3ccnc3)[C@H]21	604419594	IKCMKRVCMVBGLX-QHCPKHFHSA-N	475.505	2.222	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3cnc[nH]3)CCOc3ccccc3C(=O)N(CC1)CC2	643574103	BYAMDILEZKCUNR-UHFFFAOYSA-N	453.543	2.083	0	40	JEAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1	1351085	UPYBBWWVGLNQED-HNNXBMFYSA-N	452.554	2.457	0	40	JEAB	
COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OC	1805246	XEBFXFGEIPATGS-LVSMMTLPSA-N	478.954	2.431	0	40	JEAB	
Cc1ccc2nc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1	3222263	GHURAHDJKRUHTG-UHFFFAOYSA-N	475.548	2.421	0	40	JEAB	
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	4273380	FEBLZLNTKCEFIT-JTTKYWGCSA-N	452.494	2.367	0	40	JEAB	
CC(=O)NCCNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1	8299065	FLEYSKUHZKVDEE-FCEUIQTBSA-N	452.603	2.205	0	40	JEAB	biogenic,in-vitro
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	8783511	NDIDNJPIVDWYBS-AWEZNQCLSA-N	455.471	2.408	0	40	JEAB	
CN(C(=O)c1ccc(OC[C@H]2CCCO2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9255341	NWAYPPYSMOKMEU-LJQANCHMSA-N	450.495	2.002	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)COc5cccc(C)c5)CC4)ncnc32)c1	9851019	FGDYGMZYAJKOJU-UHFFFAOYSA-N	459.510	2.255	0	40	JEAB	
COc1ccc(Cl)cc1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21	11689668	LPWJQZZVTKWWLG-UHFFFAOYSA-N	466.899	2.160	0	40	JEAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1N1CCOCC1	11906673	FUOQAWJBMFXDQF-UHFFFAOYSA-N	481.596	2.263	0	40	JEAB	
COc1cccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)CC2=O)c1	12864423	BFVZFZXSRLQZRE-LJQANCHMSA-N	471.579	2.198	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)CC2)cc1	13669856	BYQKXAWCHVTFAS-FQEVSTJZSA-N	493.651	2.299	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1	14164165	AZBMGIKCMXNFKB-GAJHUEQPSA-N	455.536	2.041	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(CN4CCOCC4)cc3)CC2)cc1	14236163	RHKHZIOFTOHWNE-UHFFFAOYSA-N	487.622	2.245	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1	20030913	XMNJCCFVDCNDMD-UHFFFAOYSA-N	475.592	2.027	0	40	JEAB	
Cc1ccc(-c2ccc(Nc3ccc(C(N)=O)cc3)nn2)cc1S(=O)(=O)N1CCOCC1	20096151	FARUEWBOFDUXRH-UHFFFAOYSA-N	453.524	2.315	0	40	JEAB	
CN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)c1ccc(C(F)(F)F)cc1	20465767	HEKDZTNDYQIFRD-IVAOSVALSA-N	452.473	2.099	0	40	JEAB	biogenic,in-vitro
O=S(=O)(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC=C(c2c[nH]c3ncccc23)CC1	22475599	GFLHUVHGJBIERH-UHFFFAOYSA-N	488.591	2.062	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1	25454575	ICWOPJZSXNAXAZ-MRXNPFEDSA-N	465.329	2.411	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)CC1	33595283	YMZOZRLQLQJJGC-UHFFFAOYSA-N	477.539	2.176	0	40	JEAB	
COCc1nn2c(nnc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccccc1	40391286	WLSOMPCFKWXLPP-UHFFFAOYSA-N	456.462	2.402	0	40	JEAB	
COC(=O)c1c(CC(=O)N2CSC[C@@H]2C(=O)Nc2ncc(C)s2)[nH]c(C(C)=O)c1C	69349142	NUYYQOFPZFNDAK-CYBMUJFWSA-N	450.542	2.160	0	40	JEAB	
COc1cc2c(cc1OC)CC(=O)N(CC(=O)c1ccc3c(c1)CCN3S(C)(=O)=O)C=C2	85878615	FJLWBANBEZYXNA-UHFFFAOYSA-N	456.520	2.264	0	40	JEAB	biogenic
COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)c(OC)c1	101168935	MIPJSYUMRIUNLL-OALUTQOASA-N	473.873	2.298	0	40	JEAB	
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OC	106711037	JEXXSNPJUXDSSQ-ZROIWOOFSA-N	471.329	2.361	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223005879	RHUIHEPMAHXQHB-LJQANCHMSA-N	457.552	2.083	0	40	JEAB	
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(c2cc(N3CCOCC3)cnn2)CC1	224325017	WQAPPXQHJPQZKL-UHFFFAOYSA-N	458.371	2.131	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)cc1	224548234	PSDDMJZGUVDJHJ-UHFFFAOYSA-N	451.976	2.255	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225003845	ITVCBZQZKJLJLP-KRWDZBQOSA-N	487.578	2.173	0	40	JEAB	
COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)O	409011320	GBPVRHRQUOSTMN-DZZSIBQASA-N	457.414	2.218	0	40	JEAB	
Cc1cc(C)n(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)n1	643558950	HPSLRDAVVHDAGK-INIZCTEOSA-N	475.977	2.089	0	40	JEAB	
O=C(OCC(=O)N1CCCC1=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1	3357782	PXTNPLKSIQMQLZ-UHFFFAOYSA-N	450.900	2.124	0	40	JEAB	
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NS(=O)(=O)Cc1ccccc1	5699506	LGHJDZOAVDCOSV-IRXDYDNUSA-N	462.659	2.029	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)n(C)c1=O	8862286	GDBBJXNAGATWQX-UHFFFAOYSA-N	450.524	2.075	0	40	JEAB	
O=C1NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@@H]32)C(=O)N1CCc1ccccc1	9109782	CLZFNFFFJBOKQT-HRFSGMKKSA-N	485.544	2.307	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)N(C)C)cc1	9713899	VFBPGRWUKHVDOV-RBBKRZOGSA-N	461.584	2.185	0	40	JEAB	
Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)c1	9863330	KIXHOEOONKTTDJ-IBGZPJMESA-N	459.568	2.471	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1	12030793	LQDUVZLSVJYCMN-SFHVURJKSA-N	451.522	2.076	0	40	JEAB	
O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccco1	12641237	DKGFBFUTKQSWQM-TZIWHRDSSA-N	454.527	2.099	0	40	JEAB	
O=C(NC[C@H](c1cccs1)N1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	12752100	UISACBNBHCMZER-YLJYHZDGSA-N	481.615	2.478	0	40	JEAB	
Cc1cc(=O)c(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)nn1-c1ccccc1Cl	12792023	BOFSTVMWEVAXDM-JOCHJYFZSA-N	494.935	2.319	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1	14108315	MNEXPLXNGIFOLG-HSZRJFAPSA-N	469.607	2.427	0	40	JEAB	
O=C(CN1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)CC1)NC1CC1	14168263	WGNQBHOVWVCOQD-DHZHZOJOSA-N	456.550	2.370	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	14232789	JZTJZDUZYTVGOC-CYBMUJFWSA-N	467.931	2.127	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	16009796	CQMXSNBQIVWRQK-VGHKVXAASA-N	487.343	2.098	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@@H](NC(=O)c1ccccc1F)C(C)C	19991386	DNSHWFOZNPWHOV-IBGZPJMESA-N	462.595	2.430	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	20032935	GARRUTAZVLWQOL-UHFFFAOYSA-N	493.651	2.407	0	40	JEAB	
C[C@H](C(=O)N(C)Cc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	36386988	LCFLZWHWKGWBBW-GOSISDBHSA-N	491.585	2.340	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCNC4=O)c(C)c3)CC2)c1	48363884	NEVJWEVNTCKGMI-UHFFFAOYSA-N	456.568	2.288	0	40	JEAB	
CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	57388152	CJIQQWDNAAATEV-UHFFFAOYSA-N	461.522	2.189	0	40	JEAB	
CCOc1ccc(NC(=O)c2cnc(N3CC(=O)N(CCc4ccccc4)C(=O)C3)nc2N)cc1	71772239	DSGNCTVOSRRKQM-UHFFFAOYSA-N	474.521	2.128	0	40	JEAB	
CSCC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1nccs1	95471255	NVJFOZBSABNUMK-NVXWUHKLSA-N	482.653	2.420	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1F	97161368	JKHCKILXIFOOGL-OAQYLSRUSA-N	483.475	2.435	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](CC(C)C)C(=O)N3CCOCC3)CC2)cc1	101457548	XHBZRHHQUATBHC-FUPPJEDESA-N	493.670	2.469	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	104740314	BYBDPINHWXYWPQ-LLVKDONJSA-N	454.888	2.219	0	40	JEAB	
Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	216242998	FGRFGUZQCCDWEC-UHFFFAOYSA-N	456.524	2.034	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)n1	222779400	VMRKSUHFVTUNSE-UHFFFAOYSA-N	487.607	2.460	0	40	JEAB	
COCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222782386	USNVMELUBIPHLL-GOSISDBHSA-N	496.029	2.282	0	40	JEAB	
CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223041189	DGLCIHLZWJTYNK-QFIPXVFZSA-N	459.612	2.434	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223097552	SOPUQCKVAUFSKP-HXUWFJFHSA-N	471.579	2.473	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223230843	ILXBPUMLPBQMQM-IBGZPJMESA-N	482.553	2.131	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224528048	BDDOPHQUFBSIGG-OAQYLSRUSA-N	461.584	2.405	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224626119	GUPIJKKCFKBORN-HXUWFJFHSA-N	471.579	2.207	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccccc1F)S(C)(=O)=O	225156079	KYJLZECOTAPHAM-UHFFFAOYSA-N	454.476	2.030	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225397320	PXULXJMIZRENLG-MRXNPFEDSA-N	466.991	2.116	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1	226072534	DZVQNWOLQGMJOZ-UHFFFAOYSA-N	465.597	2.251	0	40	JEAB	
C[C@@H](C(=O)OCCOCC(=O)OCCOCC(=O)O)c1cccc(C(=O)c2ccccc2)c1	251978395	FFTPEYAXQMHGFD-QGZVFWFLSA-N	458.463	2.225	0	40	JEAB	
CC(=O)N1CCN([C@H]2CCN(C(=O)COc3ccc(-c4csc(C)n4)cc3)CC[C@@H]2O)CC1	257323895	WMHULQZEKFUJMV-GOTSBHOMSA-N	472.611	2.013	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4cccc(C)c4)C3)CC2)c1	585284750	ZQVNSQRHQYAPEK-AREMUKBSSA-N	456.583	2.477	0	40	JEAB	
COc1ccc2cc(C(=O)N3CCC4(CCCCOCCNC(=O)[C@H](C)NC4=O)CC3)[nH]c2c1	643564177	SGHKLDQJULSPEC-KRWDZBQOSA-N	470.570	2.220	0	40	JEAB	
COc1c2c(c(Br)c3c1[C@H](CC(=O)NCCN1CCCC1)N(C)CC3)OCO2	1547138380	KJQYWZKRAUILBQ-AWEZNQCLSA-N	454.365	2.318	0	40	JEAB	biogenic
C[C@H](OC(=O)C(C)(CO)CO)C(=O)Oc1c(I)cc(Cl)c2cccnc12	2060992649	VUMALHUNJGSSPW-VIFPVBQESA-N	493.681	2.321	0	40	JEAB	
Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)cc1	1861722	DLCNECBFTUGERD-JOCHJYFZSA-N	472.423	2.227	0	40	JEAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1	2384570	DEMQSXIHQAOPPU-UHFFFAOYSA-N	473.536	2.421	0	40	JEAB	
CC(=O)N[C@H]1[C@@H](OCCOc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O	8740171	UBTBEMLSCQKAMX-ZBRFXRBCSA-N	450.315	2.131	0	40	JEAB	
C[C@@H]1S[C@H](c2ccc(Cl)cc2)N(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1=O	8872547	KXICOXGFKLFTAA-KBXCAEBGSA-N	492.005	2.188	0	40	JEAB	
COc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1	9282470	LJMCHXQJYKDDGQ-UHFFFAOYSA-N	475.505	2.191	0	40	JEAB	
COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4CCN(C(=O)c5ccco5)CC4)C3=O)ccc2c1	9792230	HKURYHDMALSPMA-SANMLTNESA-N	490.516	2.193	0	40	JEAB	
O=C(CNC(=O)CNC(=O)c1ccco1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1	10908913	BQTREAKOFBAQQL-UHFFFAOYSA-N	475.480	2.434	0	40	JEAB	
COc1cc(CCNC(C)=O)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1OC	12364295	DGZYZJVNSYIPEK-UHFFFAOYSA-N	465.547	2.032	0	40	JEAB	
COc1cc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc(OC)c1	12418301	NAXKKWQZWGJHAD-UHFFFAOYSA-N	451.479	2.130	0	40	JEAB	biogenic,in-vitro
O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCc3ccccc3C2)CC1	12742132	VQINLBCBWXOITR-UHFFFAOYSA-N	471.604	2.449	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O	13164966	IHDMLZNCLGPIHR-BSEYFRJRSA-N	467.478	2.049	0	40	JEAB	
CCn1cc(C(=O)N[C@H](C(=O)N[C@H](CO)Cc2ccccc2)C(C)C)c(=O)c2cc3c(cc21)OCO3	13610019	SWIVEQOJFPZZLG-UUOWRZLLSA-N	493.560	2.224	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)N2CCCC2)cc1	14246500	CJGSAQAFPZHSDD-JOCHJYFZSA-N	491.585	2.422	0	40	JEAB	
CCOc1ccc(N2C(=O)C[C@H](NC3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)C2=O)cc1	14944544	PDJCWMSFQDBLBZ-QFIPXVFZSA-N	487.578	2.169	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)C(=O)[C@H]2C)cc1	16046892	PFROGPDJAFHEQE-NQIIRXRSSA-N	469.563	2.368	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1	18038645	LZPNZNAUUXJWHB-UHFFFAOYSA-N	464.588	2.182	0	40	JEAB	
COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@H]3N2C(=O)CC(C)C)cc(C(=O)OC)c1	21267106	RYZLNPRZEKLRIU-XUVXKRRUSA-N	487.553	2.273	0	40	JEAB	
CCN1CCN([C@H](c2ccc(OC)c(OC)c2)c2nnnn2Cc2ccc(OC)cc2)CC1	22929533	HGQMGRPORWKAQA-HSZRJFAPSA-N	452.559	2.474	0	40	JEAB	
CN1CCN(CCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)CC1	22935063	RRYDRDDJWYAIJW-UHFFFAOYSA-N	462.591	2.159	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1	23845401	CPCADGBRWQTAGB-HSZRJFAPSA-N	474.464	2.461	0	40	JEAB	
C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	27355809	WTZGBGMAJZKOGT-OXJNMPFZSA-N	461.526	2.243	0	40	JEAB	
COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1	32981977	BCRAGLQRCXQDFR-UWJYYQICSA-N	495.623	2.182	0	40	JEAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCCN(c3ncccn3)CC1)cn2CCC(=O)O	36358243	MNAYVMLQPXIHLS-OAQYLSRUSA-N	453.499	2.253	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2	103017676	YLIMDHPVHSKYIS-BRWVUGGUSA-N	466.556	2.024	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C1=O	217620288	NAGBRRLNSAIHDO-ODLVPALXSA-N	472.544	2.088	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)s1	224225461	KPYJGLYZUZCLAN-SECBINFHSA-N	464.978	2.250	0	40	JEAB	
CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2ccccc2CN2CCCC2=O)s1	224858930	MZIXOICDWSSPGF-UHFFFAOYSA-N	451.574	2.124	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc1	408659934	TZFNPMMPUMRVKX-MRXNPFEDSA-N	487.896	2.192	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccccc1Br	408713056	INPMOPRBYNGWQR-UHFFFAOYSA-N	466.357	2.489	0	40	JEAB	
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	2129835	JZUUTNCIGMILIY-OLWVPUELSA-N	451.866	2.500	0	40	JEAB	biogenic
CC(C)(C)OC(=O)NCCc1nnc(S(=O)(=O)CC(=O)Nc2ccc(Br)cc2)o1	2400013	REWKJLQUAGIAEU-UHFFFAOYSA-N	489.348	2.312	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)cc1	2663144	XKTKNWIAPXSRSE-UHFFFAOYSA-N	461.521	2.396	0	40	JEAB	
CC(=O)N[C@H]1[C@@H](OCCOc2ccc(Cl)cc2Cl)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O	8740173	UBTBEMLSCQKAMX-DZVNLGKHSA-N	450.315	2.131	0	40	JEAB	
O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	9255501	JXMCWUGPYLSABW-XNTDXEJSSA-N	454.508	2.260	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)N1CCOCC1	9356149	WSCACLSSYUCPQR-UHFFFAOYSA-N	479.986	2.332	0	40	JEAB	
CCOC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(C)cc3)c2C(N)=O)C1	9629841	HDSAZGHBQCFRPA-UHFFFAOYSA-N	479.580	2.473	0	40	JEAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F	9671175	JBTUMBVMYQYCEV-INIZCTEOSA-N	458.458	2.274	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cccc(S(C)(=O)=O)c2)NC(=O)N[C@@H]1c1ccccc1	10813925	QVTMDQPUGIHLIY-LJQANCHMSA-N	458.492	2.118	0	40	JEAB	
CC(C)OC(=O)C[C@@H](NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)c1ccccc1Cl	10815583	QQQIJMLERUPVMU-QGZVFWFLSA-N	451.932	2.337	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1)c1ccc(F)cc1	12490831	XEYGXNROJQRBSS-RDJZCZTQSA-N	458.519	2.080	0	40	JEAB	
C[C@H](Sc1nnc(C2CCCCC2)n1N)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12569187	FVZYLHOSSWGFLB-HNNXBMFYSA-N	494.643	2.180	0	40	JEAB	
COc1cc(OC)c(N2C[C@H](C(=O)O[C@@H](C)C(=O)N3C[C@H](C)O[C@H](C)C3)CC2=O)cc1Cl	12774889	WZHNETWUFBIBCN-LJISPDSOSA-N	468.934	2.278	0	40	JEAB	
CCOC(=O)c1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	13505903	LVNYHAYPRBQDBS-LJQANCHMSA-N	486.525	2.207	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2)cc1	14084243	AVGCYTCACUXUOL-QFIPXVFZSA-N	473.595	2.111	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)COc1ccc(Cl)cc1C(N)=O	14198828	MAXYCGGCNWVPKB-UHFFFAOYSA-N	451.932	2.047	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1	14232800	VIGVSHMNZUPNOW-KRWDZBQOSA-N	480.583	2.208	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)NC(=O)N[C@H]1c1ccccc1	16051156	PUABRCWMCLIUKM-QFIPXVFZSA-N	488.500	2.371	0	40	JEAB	
Cc1cccc(N2CCN(C(=O)CCc3nc4cc(S(=O)(=O)N(C)C)ccc4n3C)CC2)c1	16280630	QDSRDKFIAOPHHJ-UHFFFAOYSA-N	469.611	2.413	0	40	JEAB	
Cc1ccc2c(c1)C(=O)N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc1)C2=O	22572457	VEUXXMJTVHTHKS-IXDOHACOSA-N	485.562	2.416	0	40	JEAB	
CC(C)NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1	22851487	AYKRHNKRZJDSMW-FQEVSTJZSA-N	456.518	2.059	0	40	JEAB	
CN(CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	23866879	QRMLLJTYKFMWAG-UHFFFAOYSA-N	498.649	2.278	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)c1	32737933	PFCKWHVWVWVCEZ-CQSZACIVSA-N	463.947	2.336	0	40	JEAB	
C[C@@H](C(=O)N1c2ccccc2C[C@@H]1C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	35361561	MAAKICWQQATWGN-ROUUACIJSA-N	471.579	2.130	0	40	JEAB	
CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)Cn1cnc2ccccc2c1=O	57730824	SEEKALVVDYAJCX-GOSISDBHSA-N	459.506	2.224	0	40	JEAB	
CCOc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)CC(=O)Nc3ccc(F)cc3)C2=O)cc1	89991099	CDPTURXIUWKKPZ-QHCPKHFHSA-N	456.474	2.089	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223050304	KKTSDBAIJSSRRF-FQEVSTJZSA-N	478.590	2.300	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223995312	XTRABZZVBSIZQK-QGZVFWFLSA-N	494.589	2.001	0	40	JEAB	
COc1ccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260710257	CCKKAQGWNDSPLY-GOSISDBHSA-N	491.610	2.412	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1Cl	260895247	HIEGYIOJNZVBEO-ZFWWWQNUSA-N	454.932	2.459	0	40	JEAB	
O=C(CCc1ccccc1)N1CC[C@](O)(CNC2CCN(Cc3ccccc3)CC2)[C@@H](O)C1	585289842	KSLCQOSFPXBEQO-BDYUSTAISA-N	451.611	2.198	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2ccccc2F)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643913398	VRBRCYJIJCZYFY-WXFUMESZSA-N	482.593	2.080	0	40	JEAB	
CN(C)C(=O)c1ccccc1S(=O)(=O)NC[C@@H](O)COc1ccccc1C(=O)Nc1ccccc1	2207220	VBFPFANRTMZHFH-LJQANCHMSA-N	497.573	2.359	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)[C@H](C)C2)cc1C	2495490	SIDSHKMMDCTKIL-QGZVFWFLSA-N	468.597	2.404	0	40	JEAB	
CN(C(=O)CSc1nnc2sc3ccccc3n12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3406701	IEDOOSLRYOUXKO-UHFFFAOYSA-N	493.574	2.180	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[nH]3)CC2)cc1	6161775	NKRDTXCFVSCJAN-UHFFFAOYSA-N	494.577	2.448	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CC2)cc1	9083297	TVMGJTBKDRIRPD-UHFFFAOYSA-N	451.570	2.410	0	40	JEAB	
CCOCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Br)cc2)n(C)c1=O	9519060	BTNFRJWMCFBKFP-ZDUSSCGKSA-N	462.348	2.484	0	40	JEAB	
CCCc1cc(N2CCN([C@H]3CC(=O)N(c4ccc(C(=O)OCC)cc4)C3=O)CC2)nc(C)n1	10078827	GYJHLKVILJJTJL-NRFANRHFSA-N	465.554	2.368	0	40	JEAB	
O=C(CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)NCCCn1cnc2ccccc21	12556547	PUUXAYCVHRJCME-UHFFFAOYSA-N	462.337	2.396	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1	12768658	ZTTPRPKHNQRHCU-UHFFFAOYSA-N	499.593	2.066	0	40	JEAB	
O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	12817428	XAKJYTNSRPCTQR-UHFFFAOYSA-N	468.450	2.420	0	40	JEAB	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC1	12870290	YRISQNLHXDSCCT-PMACEKPBSA-N	491.585	2.292	0	40	JEAB	biogenic
O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	12943549	IKZSGMLQKZMTHV-UHFFFAOYSA-N	468.963	2.318	0	40	JEAB	
CCC[C@@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1=O	13099065	XKUIHIFWSXLGFP-HNNXBMFYSA-N	482.912	2.343	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)CC1	13145956	NBKDIRZKRUGYJQ-APWZRJJASA-N	480.583	2.112	0	40	JEAB	
COc1ccc(C[C@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCC4=O)cc3)C2=O)cc1OC	13165380	ZHBCWQOBHDVCSD-VWLOTQADSA-N	480.521	2.322	0	40	JEAB	
CCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCCCC[C@@H]32)C1=O	13816678	XFLORLGRGBRUDU-MZNJEOGPSA-N	451.527	2.173	0	40	JEAB	
CN(C)CCCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Br)cc2s1	13958435	ORGPEJHVTVUQEN-UHFFFAOYSA-N	453.362	2.493	0	40	JEAB	
NC1=N[C@H](c2ccccc2OCC(=O)N2CCCC2)n2c(nc3cc4c(cc32)OCCCO4)N1	19354135	UPWXOFHVERBSTD-QFIPXVFZSA-N	462.510	2.486	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1	22803750	RNAMAVYOLWNWEI-JOCHJYFZSA-N	471.623	2.400	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccccc1Cl	23508228	BEHFPEZQWDYLGD-QGZVFWFLSA-N	451.907	2.118	0	40	JEAB	
C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CC(=O)c4ccccc4)c(=O)n3C)n2C1	23989693	MXWDMJOKVPAKII-GOSISDBHSA-N	457.534	2.478	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)c1	25153838	FHTNLLIQMKXOMC-UHFFFAOYSA-N	471.579	2.223	0	40	JEAB	
O=C(CCCc1nc(-c2ccccc2)no1)NCc1ccccc1S(=O)(=O)N1CCOCC1	30994192	ZBPHRHZVXWNFHF-UHFFFAOYSA-N	470.551	2.397	0	40	JEAB	
Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCN(C)CC3)n2)cc1	35682945	GEVXGCITAUZLCX-LJQANCHMSA-N	467.595	2.462	0	40	JEAB	
CCn1c(CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	40034357	JHECAVFPNZFSOV-JOCHJYFZSA-N	473.530	2.413	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(S(=O)(=O)c2cccc(Cl)c2C)CC1	56937630	YGQFCRLIJVYNMZ-KRWDZBQOSA-N	487.047	2.332	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccc(C)c5)CC4)c3CO2)cc1	97943589	PASJSMWZFDJIIA-JOCHJYFZSA-N	461.522	2.465	0	40	JEAB	
CCOc1ccc(N2C(=O)C[C@@H](NC3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)C2=O)cc1	100196337	PDJCWMSFQDBLBZ-JOCHJYFZSA-N	487.578	2.169	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(OC)c(C)c1C	223153146	HTRXXJSLUSAKAN-UHFFFAOYSA-N	470.569	2.142	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2	224612559	ZPWKRGZUANOTOZ-UHFFFAOYSA-N	473.595	2.348	0	40	JEAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225268666	UXSYKQKQXQFWQA-IBGZPJMESA-N	475.542	2.304	0	40	JEAB	
COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H]4CCCN4C(=O)[C@H](C)N)CC[C@H]3O[C@@H]21	257204715	AVZBFOWDMLMOBQ-RDFCVBCUSA-N	471.598	2.499	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCCN1CCOCC1	408589353	FEFVAAYTJJNOMZ-UHFFFAOYSA-N	498.399	2.077	0	40	JEAB	
Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)Cc4c(C)[nH]c5ccnn5c4=O)CC3)n2)cc1	517798600	ZBDACMGSAJXZFX-KRWDZBQOSA-N	461.526	2.137	0	40	JEAB	
O=S1(=O)C[C@H](O)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	575422880	DBXJCOADEJHCOW-IRXDYDNUSA-N	450.365	2.342	0	40	JEAB	
CS(=O)(=O)CCC(=O)N1CCC([C@H]2C(=O)Nc3ccc(C(=O)NC4CCCC4)cc32)CC1	2055771858	FFKURHUEHJXMTL-OAQYLSRUSA-N	461.584	2.068	0	40	JEAB	
COCC(=O)Oc1ccc(-c2coc3cc(OC(=O)COC)cc(OC(=O)COC)c3c2=O)cc1	2061000351	PVRRLINUXKLROW-UHFFFAOYSA-N	486.429	2.115	0	40	JEAB	
Cc1cc(OCC(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2c(C)c(C)c(=O)oc2c1	2111147	VKNKODLUFKDQOI-IQGLISFBSA-N	456.539	2.367	0	40	JEAB	
CC(C)CNC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12	2251698	QGNDJFZYDRWWRH-UHFFFAOYSA-N	466.567	2.443	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1	2659112	SADGJOGIQCAYPA-SFHVURJKSA-N	451.907	2.118	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1	2723448	YIMXQAKODKGQAM-UHFFFAOYSA-N	478.502	2.412	0	40	JEAB	
Cc1c(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12	9184247	CZVRNDSAGQEBQZ-PMACEKPBSA-N	485.489	2.470	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCOc3ccccc31)c(=O)n2Cc1ccccc1	9315033	BAYSVTVRFYZYAC-LJQANCHMSA-N	459.506	2.068	0	40	JEAB	
O=C(CSc1ccc2c(c1)CCC2)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	9477797	XOEXYEDMFLHUNB-SFHVURJKSA-N	480.633	2.372	0	40	JEAB	
C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N(C)C)cc1	9553247	DCSINWVGUQRJTF-HNNXBMFYSA-N	458.540	2.142	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)cc1	9612972	JBOYVDMVTSODPU-NRFANRHFSA-N	499.589	2.119	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)NC(=O)c1cccn1C	9635216	RSRRKYNVOGATOL-KRWDZBQOSA-N	464.316	2.042	0	40	JEAB	
O=C(OCc1cc(=O)oc2cc(O)ccc12)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	9670491	RHXIMIKIXSYIAA-UHFFFAOYSA-N	463.439	2.016	0	40	JEAB	
Cc1ccc(Cl)cc1N1CCN(CCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)CC1	9763940	XAFXIMFHWBPZME-UHFFFAOYSA-N	469.977	2.159	0	40	JEAB	
O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1	9883218	ZJTDLWUTIBHBGY-IBGZPJMESA-N	496.564	2.398	0	40	JEAB	
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	9884651	UTZBXWRAIWKHRF-OAQYLSRUSA-N	482.606	2.182	0	40	JEAB	
CC[C@H](C)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1	11852649	LCTHQELEZMTRTA-DPQHQLMWSA-N	479.526	2.235	0	40	JEAB	
O=C(NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1)C(c1ccccc1)c1ccccc1	12164504	SBIIOTFJKLEOFI-UHFFFAOYSA-N	479.606	2.267	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(CN2CCOCC2)cc1	12582773	KLIBWJGFXFKNSK-VXLYETTFSA-N	484.622	2.076	0	40	JEAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccccc3)CC2)cc1OC	13085392	ULOOMPWHOXIBJR-OAQYLSRUSA-N	453.539	2.172	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)c2)CC1	14231469	JQAWWNDZTIQQHY-UHFFFAOYSA-N	479.986	2.367	0	40	JEAB	
CC(=O)Nc1ccc(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	14237213	RFGSZUOIJXLVEQ-UHFFFAOYSA-N	463.581	2.074	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCN(c2ccccc2)CC1	19077407	XEOQGWGQRJVPEU-LJQANCHMSA-N	459.597	2.343	0	40	JEAB	
O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1	22024751	BANDMMDNSHAXCI-ZDUSSCGKSA-N	451.551	2.014	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)CC1	22233715	JDOSKPNQGKSDCG-UHFFFAOYSA-N	493.557	2.471	0	40	JEAB	
Cc1csc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)n1	22909255	LFWJXWSVGVBZDZ-UHFFFAOYSA-N	463.629	2.340	0	40	JEAB	
Cc1cc(I)ccc1NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1	22915246	RDYNCPPWQKBEIE-UHFFFAOYSA-N	484.382	2.168	0	40	JEAB	
CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	24972054	DTTLFKXJGJVAMP-UHFFFAOYSA-N	486.516	2.202	0	40	JEAB	
O=C(NC[C@H]1CCCO1)C1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1	26658803	LXSOLZNYEYKXSY-HSZRJFAPSA-N	476.577	2.447	0	40	JEAB	
Cn1cc(S(=O)(=O)N(CC(=O)Nc2cccc(N3CCCC3=O)c2)c2ccccc2)cc1C(N)=O	32810336	XXYZNVSUBKYCRR-UHFFFAOYSA-N	495.561	2.085	0	40	JEAB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)O	34848936	DTBFTWRZKIQNHD-SXGWCWSVSA-N	470.434	2.360	0	40	JEAB	
COC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccccc1)C(C)C	57599296	DXQAJVWELUIFSB-PUHATCMVSA-N	464.566	2.079	0	40	JEAB	
CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCCN3CCC(c4cccs4)CC3)cc21	77104331	WJPFUZDJVLECCY-UHFFFAOYSA-N	490.651	2.395	0	40	JEAB	
COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3ccccc3OC)CC1)C=C2	96232374	QBQZBVZIGCPVLX-UHFFFAOYSA-N	451.523	2.417	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	225193185	UIVXLUJABUTZJX-HNNXBMFYSA-N	482.400	2.378	0	40	JEAB	
COc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1	225999967	QNOXIRJQVBGIII-UHFFFAOYSA-N	461.563	2.496	0	40	JEAB	
CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)CCN2C(=O)COCC2=O)n1	257212650	CEJBBJNLRLGTDJ-IBGZPJMESA-N	469.517	2.178	0	40	JEAB	
Cc1ccc(CN(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1	260798193	QESRQLUEJPMKFN-LJQANCHMSA-N	459.568	2.304	0	40	JEAB	
COC(=O)c1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)c1	408596549	RDQFGCPFQBACMG-UHFFFAOYSA-N	471.514	2.444	0	40	JEAB	
C[C@]1(c2cccc(CNC(=O)[C@@H]3CC(=O)N(c4ccccc4Br)C3)c2)NC(=O)NC1=O	1115942664	DHPOXKJCSFNPHU-JLCFBVMHSA-N	485.338	2.173	0	40	JEAB	
COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2cc3ccc(OC)cc3n(C)c2=O)c1O	1547205951	ATZMCSQRGSCARU-SFHVURJKSA-N	470.522	2.454	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	944724	OALRXEPHYVSNSI-FNGUVFISSA-N	480.542	2.434	0	40	JEAB	
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1	3269977	VPSPVMDNZNYFIW-UHFFFAOYSA-N	451.810	2.457	0	40	JEAB	
COc1cc(/C=C/C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc(OC)c1OC	3415260	KDEOZDZRDLHZSC-QPJJXVBHSA-N	472.450	2.388	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	3462403	OKKKTXBNKVNOLA-HXUWFJFHSA-N	455.467	2.104	0	40	JEAB	
CCC[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1	4388514	DYAWPMXASXKKGN-NQIIRXRSSA-N	477.583	2.051	0	40	JEAB	
CCOC(=O)c1csc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)n1	6600000	XEMREBIKKRHUBC-UHFFFAOYSA-N	450.502	2.044	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)[C@H]2[C@H](c3ccccc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1	6878693	FLJPUOBZRJHVOF-JTDSTZFVSA-N	471.457	2.041	0	40	JEAB	
Nc1nc(COC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)nc2ccccc12	8708242	XLVBMZJHGDVESW-CQSZACIVSA-N	451.508	2.116	0	40	JEAB	
CCOC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1	9366905	MHYUJUZXFMJTCA-UHFFFAOYSA-N	456.571	2.230	0	40	JEAB	
Cc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1S(=O)(=O)N(C)C	9587112	WWDVZDSMGDWCAC-UHFFFAOYSA-N	459.977	2.401	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)NC1CC1	9612393	UQJROUAWBWLAJK-UHFFFAOYSA-N	477.970	2.286	0	40	JEAB	
O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl)OC[C@@H]1CCCO1	9910569	BADVSQBZDLADKJ-GXTWGEPZSA-N	496.010	2.482	0	40	JEAB	
C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)c1ccccc1	12811058	WFUYKJCUBDOJHT-APWZRJJASA-N	474.535	2.206	0	40	JEAB	
CCn1c(=O)c2ccccc2n(CC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)c1=O	13114786	QDZQQMXOMFMRNJ-JOCHJYFZSA-N	450.539	2.145	0	40	JEAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc(C(=O)OC)c1	13680424	SEWILSFQGAXSSC-UHFFFAOYSA-N	464.496	2.207	0	40	JEAB	
C[C@H](OC(=O)c1ccc(Cl)c(N)c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	14232793	JZTJZDUZYTVGOC-ZDUSSCGKSA-N	467.931	2.127	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1	16682934	SYZVGDYHHRDVET-UHFFFAOYSA-N	461.540	2.475	0	40	JEAB	
CCOc1cc(CNn2nnnc2N)cc(Br)c1OCC(=O)N1CCc2ccccc21	16688341	ZEXNZXGZEJPCKH-UHFFFAOYSA-N	488.346	2.128	0	40	JEAB	
COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2)cc1	17135357	SLMQRXVZZZPEJN-UHFFFAOYSA-N	478.534	2.283	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1	18709331	NFYHRMZJYMOKEO-QFIPXVFZSA-N	451.527	2.084	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(F)cc1	20483695	OGXHZPBVSWPKGN-UHFFFAOYSA-N	478.527	2.426	0	40	JEAB	
Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccccc1Br	21713907	ONEZPRFPHIGPAH-UHFFFAOYSA-N	486.301	2.485	0	40	JEAB	
COC(=O)c1sc(NC(=O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)c(C(=O)OC)c1C	23935098	GFLWPSNRKMUQSB-OAQYLSRUSA-N	495.460	2.314	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCc2ccccc2C1	25392573	YVYSFWXQMLYYES-UHFFFAOYSA-N	453.608	2.457	0	40	JEAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCN(c3ccccc3)CC2)cc1C	28210113	SVWHGTNGHKFOPF-HXUWFJFHSA-N	457.552	2.032	0	40	JEAB	
CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1	32747923	RKHDFNLCQDQVRF-VBKZILBWSA-N	467.551	2.035	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(C(=O)NCc2cccc(NC(=O)Cn3cccn3)c2)cc1	40157594	SDQOFXJWSPUNSW-UHFFFAOYSA-N	455.540	2.139	0	40	JEAB	
Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1	56952810	QFZSSKXEAKNKOH-UHFFFAOYSA-N	458.566	2.297	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1Cc1ccco1)C[C@H]1CCCO1)OCO3	57643415	NFNHLSMKYQIHGK-QGZVFWFLSA-N	464.482	2.066	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223475295	DCMRALGDFPBLBT-HXUWFJFHSA-N	491.610	2.066	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223881280	HLKYOIDAORVMBU-MRXNPFEDSA-N	475.542	2.304	0	40	JEAB	
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCCC1=O	225102084	ZWPJBQMYDFGZOB-QGZVFWFLSA-N	459.568	2.289	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225465745	SZKZNWDTHFLGJD-KRWDZBQOSA-N	475.567	2.123	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)cc1Cl	260895238	HIEGYIOJNZVBEO-HIFRSBDPSA-N	454.932	2.459	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	409241298	QXLFELGUJQKXTO-UHFFFAOYSA-N	473.595	2.379	0	40	JEAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCn1cccn1	585281655	OADORJBYDGLXHM-DQEYMECFSA-N	471.529	2.487	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	2130893	WJKVOLAHPVLOCG-DOWOIAEBSA-N	477.517	2.097	0	40	JEAB	biogenic
COc1ccc(Cc2nn3c(=O)/c(=C/c4cccc(Br)c4)sc3nc2=O)cc1OC	2261584	VXLXUMRBHFEDPR-WQRHYEAKSA-N	486.347	2.429	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	2664546	SOXOESYYUWKPMU-UHFFFAOYSA-N	468.915	2.319	0	40	JEAB	
NC(=O)C1CCN(C(=O)CCCn2c(=S)[nH]c3ccc(Br)cc3c2=O)CC1	2973766	DYEJGFXZQBXZLW-UHFFFAOYSA-N	453.362	2.326	0	40	JEAB	
CCOc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1	5358531	LDCNIVPXGUGEMX-UHFFFAOYSA-N	450.474	2.466	0	40	JEAB	
COc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)c1	8764678	HFIOSJKQGPHQMK-QHCPKHFHSA-N	473.577	2.423	0	40	JEAB	biogenic
COCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1	9119375	BJMRXDXVWVFHOO-UHFFFAOYSA-N	461.569	2.480	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)C1CCN(C(=O)c2ccco2)CC1	9190997	WGWNRCFDBZQWOH-GOSISDBHSA-N	461.540	2.228	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCc2ccccc2C1	9316399	JNLXSEASKAXAOP-UHFFFAOYSA-N	450.944	2.325	0	40	JEAB	
O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1	9367459	KDXACPLQELJXDL-UHFFFAOYSA-N	464.463	2.444	0	40	JEAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21	9409849	BSWNIGSJJLGBHQ-UHFFFAOYSA-N	470.551	2.275	0	40	JEAB	
C[C@@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1Cl	9551183	ADDUYMYFRVBIBF-LLVKDONJSA-N	453.879	2.478	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)c(=O)n(C)c1=O	9816321	XSWWREPZBYINJA-UHFFFAOYSA-N	469.519	2.446	0	40	JEAB	
O=C(NCC1(c2ccccc2)CCC1)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	10221642	POBQSCFQQFBWLI-LJQANCHMSA-N	462.593	2.004	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c2ccc(F)cc2N1	11512864	CEAMVDBYHSQOGP-FQEVSTJZSA-N	457.527	2.273	0	40	JEAB	
COCCn1cc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666209	AAYGCKBUWJRXEC-UHFFFAOYSA-N	477.565	2.260	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1C[C@H](C)C[C@@H](C)C1	12690961	UOMZXMPQPUGJBC-FWMLFFPKSA-N	457.980	2.265	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12985840	DNDLRRWQNCLWBV-OAHLLOKOSA-N	493.607	2.421	0	40	JEAB	
Cc1c(Nc2ccc(CNC[C@H](O)CN3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C	13113297	RMFNDDQVLPKRSM-QHCPKHFHSA-N	451.571	2.011	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2O1	14571416	SKQDPMWHGDQQFX-HXUWFJFHSA-N	462.499	2.194	0	40	JEAB	
CC(C)c1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1	16752712	FOWWXXJJENWSFL-MRXNPFEDSA-N	486.015	2.486	0	40	JEAB	
COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	20033581	RBGOIXXBUQKZIV-UHFFFAOYSA-N	495.623	2.196	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)Oc2ccccc21	20454739	IGXLQOQWOCXXQN-FQEVSTJZSA-N	488.547	2.048	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C(N)=O)ccc2Cl)CC1	24775159	UWHKORZBSRXRBA-UHFFFAOYSA-N	479.942	2.265	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(CN(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)n1	24829994	GRWVCXGDOHDSLH-KRWDZBQOSA-N	470.603	2.311	0	40	JEAB	
CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1	32966979	RMTGDAYAEOMBBD-ISKFKSNPSA-N	451.567	2.373	0	40	JEAB	
O=C(CNC(=O)[C@H]1c2ccccc2C(=O)N1C1CC1)NC1CCN(C(=O)Nc2ccccc2)CC1	69950338	PNGQRDYVQSHATK-HSZRJFAPSA-N	475.549	2.275	0	40	JEAB	
O=C(Cn1nc(-n2ccc3ccccc32)ccc1=O)NCCNC(=O)c1ccc(NC(=O)C2CC2)cc1	96119954	IJTBWFWBQCWVCQ-UHFFFAOYSA-N	498.543	2.082	0	40	JEAB	
C[C@H]1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)C1	96306541	QOYGMKGFRZZQSU-AWEZNQCLSA-N	460.376	2.476	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222886878	VCXYTVSIYHUQMN-INIZCTEOSA-N	461.559	2.362	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223030576	CQWPEMDNKQBVPZ-FQEVSTJZSA-N	491.610	2.332	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)C2)cc1	226084287	SYROWNSSNISDPD-QGZVFWFLSA-N	495.623	2.293	0	40	JEAB	
Cc1cccnc1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1	257227827	FRCQDFFTVPWRLL-VWLOTQADSA-N	456.562	2.343	0	40	JEAB	
COc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	408626370	WULBHXVRVTXADU-UHFFFAOYSA-N	491.610	2.046	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc2c(c1)OCCO2	408702046	AFBFBNNVQZUZEM-UHFFFAOYSA-N	486.550	2.050	0	40	JEAB	
COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604404302	BUJLQDJIJKJAER-MRXNPFEDSA-N	457.483	2.246	0	40	JEAB	biogenic
Cc1cc(CNC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)n[nH]1	643558838	SLWPZGQYKFBZIN-UHFFFAOYSA-N	453.587	2.338	0	40	JEAB	
Cc1ccc(C2=NO[C@H](CNC(=O)[C@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)C2)cc1C	1556329645	FKHTYFSLYAHZDB-SXWKCWPCSA-N	453.514	2.256	0	40	JEAB	
CC(=O)N1CCN(Cc2cccs2)CC=CCOC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1	1615162305	VPEGZSOLPGYGAJ-VABKMULXSA-N	454.633	2.138	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(F)cc4)[C@H]3SC2)s1	2803249	FYUYXOOXBHSMOD-MLGOLLRUSA-N	466.541	2.130	0	40	JEAB	
O=C(CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccco1	4077955	FWFFOZIWXFRDIG-UHFFFAOYSA-N	478.549	2.469	0	40	JEAB	aggregator
O=C(COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC1CC1	9390452	JKOOBKJPDBHHBA-OAQYLSRUSA-N	485.562	2.304	0	40	JEAB	
CC(C)c1n[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1	9514151	PCUCBCULTJXGIR-UHFFFAOYSA-N	459.981	2.333	0	40	JEAB	
C[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc2c(c1)OCCO2	9743211	ZPVZRKBMTAHEHW-ZDUSSCGKSA-N	454.512	2.203	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)n1	9972210	QCCLOHDRKLCVIS-UHFFFAOYSA-N	466.567	2.347	0	40	JEAB	
CC1(C)C[C@H](n2c(=O)c3c4c(sc3n(CC(=O)N3CCOCC3)c2=O)CCCC4)CCO1	12391082	UWOPWDDDXNNZJC-OAHLLOKOSA-N	461.584	2.092	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CCn2nnc3ccccc3c2=O)cc1	12751369	JKAGXRFSAHADQS-MRXNPFEDSA-N	457.556	2.090	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCn2nnc3ccccc3c2=O)cc1	12751376	JKAGXRFSAHADQS-INIZCTEOSA-N	457.556	2.090	0	40	JEAB	
CC[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccccc1)S(C)(=O)=O	13711385	SRUTZHQPGHGWPW-FQEVSTJZSA-N	459.568	2.304	0	40	JEAB	
C[C@H](O)[C@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16010196	IELZRDWZZNFRMY-RKSLUDBYSA-N	460.317	2.295	0	40	JEAB	
CC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)cc1	16890764	LYFADODDEWBHGX-UHFFFAOYSA-N	472.457	2.177	0	40	JEAB	
Cc1cc(I)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	20047538	UWPDDAGJZYLSBO-GFCCVEGCSA-N	451.330	2.057	0	40	JEAB	
O=C1CCCCN1c1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	20174388	OOVUYSFCKNLZKI-UHFFFAOYSA-N	457.552	2.439	0	40	JEAB	
CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1	21280776	APVAVWPWXFJPPR-UHFFFAOYSA-N	485.518	2.255	0	40	JEAB	
O=C(CN1CCN(CC(=O)N2CCCC2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1	22095468	XWJZTCJJKCQANP-UHFFFAOYSA-N	467.545	2.257	0	40	JEAB	
CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1	22851621	RNLXZNRWHVYFRX-NRFANRHFSA-N	470.545	2.306	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc2c(c1)CCCC2	24760171	HRNHRXWROFOFBP-INIZCTEOSA-N	472.611	2.281	0	40	JEAB	
Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)sc2c1	24988209	SZNIUJZSXZLNSF-UHFFFAOYSA-N	461.569	2.082	0	40	JEAB	
CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(Cl)c1	25380523	QXNUVPCTSUIYFI-UHFFFAOYSA-N	465.959	2.179	0	40	JEAB	
O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H](O)COC[C@H]2CCCO2)CC1	25479946	KRZCQLJABXOTHL-HUUCEWRRSA-N	486.940	2.222	0	40	JEAB	
COC(=O)CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O	26171627	CXHFOSGAWKVFJN-ZDUSSCGKSA-N	454.508	2.178	0	40	JEAB	
O=C(NCC(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1)c1ccc(Br)o1	29056459	YSMFDSUYQDQYQP-ZDUSSCGKSA-N	450.337	2.496	0	40	JEAB	
O=C(COC(=O)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F)Nc1ccc(Br)cc1F	32933332	UWJGWCCVONUYEN-KBXCAEBGSA-N	497.292	2.414	0	40	JEAB	
O=C(c1ccc(F)cc1)N1CCCC[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O	34872231	ZHSRHFXZDRXVKT-NRFANRHFSA-N	459.543	2.354	0	40	JEAB	
COc1ccc([C@H](CNc2c(N3CCN(c4ccc(F)cc4)CC3)c(=O)c2=O)N(C)C)cc1	101692018	QJRVBPCBBIDHRW-NRFANRHFSA-N	452.530	2.472	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223534057	VLSBKDKPBNEVBY-HXUWFJFHSA-N	474.627	2.470	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223576445	DXPGRXAUNXOPRH-LJQANCHMSA-N	460.600	2.161	0	40	JEAB	
CC(C)(NC(=O)c1ccccc1F)C(=O)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1	257237952	HIYNRWGSMUDGFW-SANMLTNESA-N	468.573	2.120	0	40	JEAB	
CCN(C(=O)CN(C)Cc1ccc(OC(F)F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	2651737	OFSBIVDTOAPPQV-UHFFFAOYSA-N	487.507	2.253	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)ccc1Br	8750742	WFWKQSXXUQWDNW-UHFFFAOYSA-N	490.383	2.485	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)n1	8776137	RYYQINADSKQNCO-HSZRJFAPSA-N	461.482	2.244	0	40	JEAB	
O=C(Cn1cnc2sccc2c1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9125412	AURFVJOPVUHAHG-UHFFFAOYSA-N	468.560	2.144	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1ccc2c(c1)OCCO2	9306616	MRPNMFRSXVYGJP-IRXDYDNUSA-N	473.551	2.002	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C1	9376358	VWHLYMQGAQSGHX-KBPBESRZSA-N	468.480	2.407	0	40	JEAB	
O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	9491830	SOYHELKYNGEJEA-UHFFFAOYSA-N	458.565	2.379	0	40	JEAB	
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC	9508334	PHFWKTWQZUUYEN-UHFFFAOYSA-N	492.583	2.051	0	40	JEAB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1	9581396	OYXGQKCXQTVWNC-JOCHJYFZSA-N	498.605	2.450	0	40	JEAB	
COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1S(=O)(=O)N(C)CCc1cccnc1	9630430	QHBSLOIOUCBATM-UHFFFAOYSA-N	495.605	2.311	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccccc2)n1C	9632528	CKCKUHVJDQELTR-UHFFFAOYSA-N	461.569	2.472	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(N3CCCN(Cc4ccc(Cl)cc4)CC3)nc2)CC1	9639631	ICLQGQLPNSDMRT-UHFFFAOYSA-N	464.035	2.383	0	40	JEAB	
C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	12895096	CXEJQFATLJGYAT-GFCCVEGCSA-N	490.529	2.199	0	40	JEAB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)N1c2ccccc2NC(=O)C1(C)C	12929827	IBBJUGFLTTYPMV-CQSZACIVSA-N	459.524	2.246	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](c3ccsc3)N(C)C)CC2)cc1	12982972	FPJSSROBYHGZJQ-IBGZPJMESA-N	452.602	2.076	0	40	JEAB	
CCOC(=O)CNC(=O)CSc1nnc2n(CC(=O)N3[C@H](C)CCC[C@H]3C)c3ccccc3n12	13085842	HTSMTWRSYYEJMF-HZPDHXFCSA-N	486.598	2.245	0	40	JEAB	
O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2Br)CC1	13137987	FXOBEZASSKRTIR-UHFFFAOYSA-N	481.368	2.296	0	40	JEAB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1	16751603	IXXOFOTVWUNILL-UHFFFAOYSA-N	472.976	2.351	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1	16913900	DSZGRYQMFRGANK-UHFFFAOYSA-N	458.521	2.452	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1	16992831	QQFXAFLKNSVMKU-SFHVURJKSA-N	483.594	2.163	0	40	JEAB	
COc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1Cl	19944605	AORVRJULZHXKFS-UHFFFAOYSA-N	482.002	2.382	0	40	JEAB	
COc1c2c(cc3c1[C@H](c1c(O)n(C)c(=O)n(-c4ccc(Cl)cc4)c1=O)N(C)CC3)OCO2	20756730	DNGUCXIXYNYDMS-GOSISDBHSA-N	471.897	2.210	0	40	JEAB	biogenic
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C(=O)NC(N)=O)C(C)C)n2CC	22580770	RABDJZXBFUVTEW-INIZCTEOSA-N	455.606	2.398	0	40	JEAB	
COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	22914568	LGTBGMBBULREBL-OFNKIYASSA-N	457.596	2.488	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2)cc1	23133884	KXNNYRZZHIVFBM-UHFFFAOYSA-N	472.611	2.486	0	40	JEAB	
CN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	23220973	OMLSZZVPOMSNTB-UHFFFAOYSA-N	472.972	2.238	0	40	JEAB	
CCOc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1S(=O)(=O)N1CCCC1	23866525	VUDYIAYPEDJQPA-UHFFFAOYSA-N	473.599	2.026	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)NC(=O)N[C@@H]1C	26972260	NYHZCMKGOMYBNA-CYBMUJFWSA-N	459.886	2.225	0	40	JEAB	
COc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1S(=O)(=O)N1CCOCC1	32668856	KFDBNYJSTDDZSS-UHFFFAOYSA-N	460.552	2.403	0	40	JEAB	
C[C@H](OC(=O)[C@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc2c(c1)OCO2	32741768	QLYDRDPMSIYNJU-XHQHKUDBSA-N	484.549	2.464	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)cc(C)c1C	40135674	LYCUFWWUHYVQHX-UHFFFAOYSA-N	458.584	2.221	0	40	JEAB	
COc1ccc(OC)c(CCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1	55408515	OCLZXJCWMNFVCV-VQTJNVASSA-N	464.971	2.414	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)nc(O)n2Cc1ccccc1Cl)c1cccnc1	95190782	KGFPWKQTMBXUHB-LJQANCHMSA-N	479.802	2.185	0	40	JEAB	
O=C1CC[C@H](N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)C(=O)N1	104185634	NYISZGIAHBMNSH-DCYLKVPWSA-N	480.946	2.238	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223981875	LKNZEQOTCMLEJQ-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224039869	SJGHGQXXJPQVIK-SFHVURJKSA-N	461.584	2.178	0	40	JEAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1	3350147	XZRYDRDEAATKIA-HNNXBMFYSA-N	469.585	2.274	0	40	JEAB	
Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	8670504	ZNXCCROHJDYSNZ-UHFFFAOYSA-N	464.598	2.454	0	40	JEAB	
O=C1N=C(O)N(Cc2ccccc2)C(=O)[C@@]12Cc1c(nc3ccccn3c1=O)N1CCCCC[C@@H]12	9319034	UPCWTKFZPOUPRG-NIYFSFCBSA-N	471.517	2.469	0	40	JEAB	
CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)C1=O	9388729	XARGPVRMWKHGKY-UHFFFAOYSA-N	461.478	2.351	0	40	JEAB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1	9409310	QNXUZTZJXCEEKL-UHFFFAOYSA-N	496.958	2.157	0	40	JEAB	
O=C(Cn1c(=O)n(CCC(=O)Nc2ccc(F)cc2)c(=O)c2sccc21)NCc1ccco1	9409858	QLONFFZVQVINIE-UHFFFAOYSA-N	470.482	2.302	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C3=O)ccc21	9481661	ZELLDXVPUBSVBU-FQEVSTJZSA-N	480.546	2.226	0	40	JEAB	
C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9550155	UKWYDZWSFQQZKO-HOYKHHGWSA-N	481.530	2.420	0	40	JEAB	
CC(=O)NCC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1	9631653	AVTJLRZWBOAAQG-UHFFFAOYSA-N	466.947	2.052	0	40	JEAB	
Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)c3ccccc3Br)cc21	9645743	URYPKGSSRPUQME-UHFFFAOYSA-N	473.327	2.089	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)N[C@H]1CCS(=O)(=O)C1	9663933	MAMRIHYOWFAJBG-ZDUSSCGKSA-N	465.503	2.059	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)c5c(F)cccc5F)CC4)ncnc32)c1	9850853	LEGDWQDHFBYZNH-UHFFFAOYSA-N	451.437	2.460	0	40	JEAB	
C[C@H](Oc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9992678	UWISQWGNUUFFJO-KRWDZBQOSA-N	473.551	2.240	0	40	JEAB	
Cc1ccc2nc(SCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)[nH]c2c1	12556537	LBNRELJOBSSWTP-HXUWFJFHSA-N	452.536	2.474	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C	12813894	VHDYRCOENUOZGZ-HNNXBMFYSA-N	459.524	2.051	0	40	JEAB	
O=C(CN1CCC(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1	12818383	ZWIVXLQHGAEIGW-JOCHJYFZSA-N	488.585	2.198	0	40	JEAB	
CCOC(=O)Cc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1	12936337	BXFSHDCIABGUMM-UHFFFAOYSA-N	459.568	2.457	0	40	JEAB	
COCCNC(=O)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508627	CZCSFHKGPWVWHA-HRAATJIYSA-N	457.556	2.004	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	20033106	QYGPVEDRQRSMEO-UHFFFAOYSA-N	493.651	2.361	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1	22804112	GWGPQZCAHLSPGX-VMPITWQZSA-N	498.649	2.285	0	40	JEAB	
COc1cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)cc(OC)c1OC	23558902	UXCQIPZUSPMMJY-GOSISDBHSA-N	488.537	2.466	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CCN(Cc2cccc3ccccc23)CC1	23882549	UMUCEVWDKHQBOY-UHFFFAOYSA-N	456.568	2.457	0	40	JEAB	
CN(Cc1ccccc1N1CCCCC1)C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1	24653528	JNRHXCXLIJDETD-UHFFFAOYSA-N	472.611	2.316	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(F)cc1F	25539908	BRQSMOKATXCDEU-UHFFFAOYSA-N	466.437	2.340	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC)cc2)c(Br)c1	28238466	BOGDCAFDIQNNRA-UHFFFAOYSA-N	477.358	2.335	0	40	JEAB	
CC(C)C[C@@H](C(=O)NCc1ccccc1S(=O)(=O)N(C)C)N1C(=O)c2ccccc2C1=O	32883807	MVHYXVXYZFVKGH-IBGZPJMESA-N	457.552	2.264	0	40	JEAB	
O=C([C@H](c1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1	35286792	QWEOSNPLRTWHIA-QFIPXVFZSA-N	461.559	2.122	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C	44849609	ANGACUXLQTXWLN-UHFFFAOYSA-N	470.551	2.140	0	40	JEAB	
CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC(NC(=O)c4cccnc4)CC3)cc(C3CC3)nc21	48303600	CDFKYYJRMZTZEX-UHFFFAOYSA-N	490.564	2.048	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@@H]4CC(=O)N(CCC(C)C)C4=O)CC3)cc21	71796196	ULUSFQSFUACKPP-OAQYLSRUSA-N	486.544	2.154	0	40	JEAB	
CCOc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)CC(=O)Nc3ccc(F)cc3)C2=O)cc1	89991098	CDPTURXIUWKKPZ-HSZRJFAPSA-N	456.474	2.089	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3C=C(C)[C@@H](n4[nH]c(=O)n(Cc5ccccc5)c4=O)C[C@H]3C2=O)cc1	102533812	ZSJHJZNFPDLKGH-HBMCJLEFSA-N	460.490	2.092	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	217620136	NAGBRRLNSAIHDO-VPIQSWNISA-N	472.544	2.088	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222893890	QOKIJLKZZGGFCY-HNNXBMFYSA-N	469.966	2.404	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	224756202	VNIBTJTYVGPFIC-UHFFFAOYSA-N	475.586	2.375	0	40	JEAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=CC=NN1[C@H]2C(=O)c1ccc(OC)c(OC)c1	252346797	DFOCVBLERFIDIK-AGOPTVSRSA-N	489.484	2.087	0	40	JEAB	
COC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O	408548061	CMSJYNAZSQWRAL-GZTJUZNOSA-N	453.451	2.087	0	40	JEAB	
Cn1c(=O)c2c(nc(OCc3ccc4c(c3)OCO4)n2Cc2ccccc2Cl)n(C)c1=O	1086409	GAESPSZVCGBKIP-UHFFFAOYSA-N	454.870	2.443	0	40	JEAB	
C[C@H](C(=O)NCCS(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	3104407	ZQNMIIYXPCSVLO-CYBMUJFWSA-N	460.371	2.201	0	40	JEAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c[nH]c2ccccc12	3315236	VEWBBSHQKBDQSI-CWTRNNRKSA-N	450.900	2.275	0	40	JEAB	
Cn1nc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc2c1=O	3547484	UEECXIJHRDFXQN-UHFFFAOYSA-N	480.468	2.099	0	40	JEAB	
C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1	8918127	HINFUJPNDZKJGP-XJCBTKLQSA-N	468.550	2.319	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(-n3cnnn3)cc2)Cc2ccco2)cc1	8987091	BJWCMKUASPOXBV-UHFFFAOYSA-N	452.496	2.393	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1	9193511	OSNYYHALROGZHZ-UHFFFAOYSA-N	499.593	2.053	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1	9284778	HJXFLHAKJCTROK-UHFFFAOYSA-N	490.534	2.437	0	40	JEAB	
CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1-c1ccco1	9506829	VSSKSBBZHNAUSN-UHFFFAOYSA-N	466.523	2.024	0	40	JEAB	
Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)NC[C@H]4CCCO4)s3)CC2=O)cc1	9517914	JIFKKJZKFBQWER-GDBMZVCRSA-N	475.596	2.225	0	40	JEAB	
O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1	9607746	YMCGHMLBWWRHKL-INIZCTEOSA-N	461.540	2.442	0	40	JEAB	
COc1cc2ncn(CCCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)c(=O)c2cc1OC	10411367	LKTZSYIVZLCUTP-UHFFFAOYSA-N	488.566	2.391	0	40	JEAB	
NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	10796527	ZPJXPWDCEYBJEH-UHFFFAOYSA-N	470.484	2.020	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2Cl)CC1	11859432	GQNDMGWCEALOMO-UHFFFAOYSA-N	463.943	2.378	0	40	JEAB	
CCOC(=O)COC(=O)c1cc(I)cc(I)c1O	12321027	BHHDLJXJIBPHGI-UHFFFAOYSA-N	476.004	2.321	0	40	JEAB	
CN(CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Cc1ccc(OC(F)F)cc1	12767800	MFSUIHMGYZUAHJ-OAQYLSRUSA-N	475.492	2.231	0	40	JEAB	
C[C@@H](OC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12940916	CSUVZUSJIHRAJM-SJKOYZFVSA-N	463.487	2.072	0	40	JEAB	
CC(=O)N[C@H](Cc1cccn1C)C(=O)NC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	13564858	OVHRHTVJNLFHEX-XMMPIXPASA-N	482.606	2.195	0	40	JEAB	
CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccccc1O	13956054	LCACAWGIIYQFEZ-UHFFFAOYSA-N	455.496	2.393	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O	14670191	VFAFZOSHPDWGKT-UHFFFAOYSA-N	485.006	2.425	0	40	JEAB	
CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](C)C(=O)O)CC1	15958421	AAMBWUDHMWGQJO-PRLABOORSA-N	459.609	2.145	0	40	JEAB	biogenic
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	20649652	SWFARLVAVGTGDX-PKTZIBPZSA-N	480.565	2.315	0	40	JEAB	
O=C(NC[C@H](c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1	22007906	HKTWOMRTQJREIR-HXUWFJFHSA-N	463.625	2.339	0	40	JEAB	
CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c2ccccc2O1	23148558	JFDBYHVAUHUVSV-KRWDZBQOSA-N	472.972	2.226	0	40	JEAB	
CN(C(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)[C@@H]1CCS(=O)(=O)C1	25065628	HNLLLYFYWQPAJX-LJQANCHMSA-N	453.564	2.217	0	40	JEAB	
COc1cccc(N(CCCC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1	224748424	AGJMQEHTKPRCBO-UHFFFAOYSA-N	475.611	2.390	0	40	JEAB	
Cc1nn(C)cc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1	257318871	VPSZKBGGJAJXLD-DEOSSOPVSA-N	476.021	2.196	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N3)cc1	1879214	SWFKKNCFFDVPCN-FQEVSTJZSA-N	462.359	2.113	0	40	JEAB	
CCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCCCC[C@H]32)C1=O	2230140	XFLORLGRGBRUDU-BXKMTCNYSA-N	451.527	2.173	0	40	JEAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(Br)cc4)sc3nc2=O)cc1	2251280	ZAANPYGDGOTRMY-BOPFTXTBSA-N	456.321	2.421	0	40	JEAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccc(Br)o2)c1	2618437	FGQUWHWZYOSRBY-UHFFFAOYSA-N	493.719	2.011	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	3268385	OUEQAWBHSKPOAD-ONNFQVAWSA-N	458.492	2.395	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1	4166712	OOMQUQWBHNTGTQ-UHFFFAOYSA-N	479.382	2.430	0	40	JEAB	
CCCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCCC3	9003910	JXCNEIXLRMOWFA-CYBMUJFWSA-N	469.654	2.484	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)NCCCc3ccccc3)C2)cc1	9340386	MFCZCGQKMSTKKK-OAQYLSRUSA-N	487.622	2.351	0	40	JEAB	
CC(C)(C)NC(=O)NC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O	9403572	HVABHXDUBKVOSA-UHFFFAOYSA-N	488.548	2.081	0	40	JEAB	
CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1	9526200	NIYZMNTYRRTEBA-UHFFFAOYSA-N	472.546	2.401	0	40	JEAB	
O=S(=O)(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	9594233	KRZPVOHNCKLBFC-UHFFFAOYSA-N	455.989	2.309	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)c1	9634331	OATUTVZGJAHDHX-NRFANRHFSA-N	459.572	2.269	0	40	JEAB	
O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccccc1F	9744600	DMPGRRSWEDKHIV-SFHVURJKSA-N	465.522	2.331	0	40	JEAB	
CC[C@H](Sc1nc(=O)cc(N)n1-c1cccc(C)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9805939	SCHJGXIDJSXDJK-KRWDZBQOSA-N	473.580	2.280	0	40	JEAB	
COCCn1c(C)cc2c(c1=O)[C@H](c1cc(Cl)c(OC)c(OC)c1)C(C(=O)OC)=C(N)O2	10166102	NMZMDAITFJCOMQ-INIZCTEOSA-N	464.902	2.341	0	40	JEAB	
O=C(C[C@@H](C(=O)O)N1CCCCC1)Nc1ccc(NC(=O)C[C@@H](C(=O)O)N2CCCCC2)cc1	10434166	MAQRLGNCVJIFJH-PMACEKPBSA-N	474.558	2.222	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nnc(SCCN3C(=O)c4ccccc4C3=O)n2c1	11177461	SVEKZUIKVIPVTD-UHFFFAOYSA-N	459.553	2.148	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](NC(=O)C3CCCCC3)C(C)C)CC2)cc1	12921883	NSLDLYADDLAMBG-OAQYLSRUSA-N	465.616	2.249	0	40	JEAB	
CCCNC(=O)NC(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1	12979588	IHSOECBBMPQWLF-QGZVFWFLSA-N	456.524	2.350	0	40	JEAB	
CC(C)CN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	13062895	FMADGTCSLAYMGY-LJQANCHMSA-N	499.612	2.372	0	40	JEAB	
CC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1	13502823	YDFYDBFABPQDLH-PZJWPPBQSA-N	477.558	2.211	0	40	JEAB	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12)c1ccc2c(c1)OCO2	13570058	PADAHNXVAHLPJN-OAQYLSRUSA-N	487.560	2.143	0	40	JEAB	biogenic
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1	15098231	VKOIQVSSYACRHZ-UHFFFAOYSA-N	465.597	2.088	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccc5c(c4)OCO5)no3)N(C)C2)cc1	20464433	JEIHMAIZPBBXAS-YOEHRIQHSA-N	458.496	2.198	0	40	JEAB	biogenic,in-vitro
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	20674839	DVRYKBCLABYDNQ-DHIUTWEWSA-N	496.564	2.328	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN1CCN([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1	22792419	MGRUNBBLTONXNJ-VWLOTQADSA-N	450.583	2.460	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc(Br)s2)CC1	23956311	XZRZLFCEUBIFFX-UHFFFAOYSA-N	497.440	2.284	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1cc2c(cc1C(C)=O)OCO2	25221347	WWBODXABDCTXQG-UHFFFAOYSA-N	455.467	2.288	0	40	JEAB	
O=C([C@H]1Cc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	25287182	QTJXOIAPAWSYEL-CQSZACIVSA-N	457.371	2.347	0	40	JEAB	
C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	26908390	GGBTXSKBCSHLBX-GXSYWRQXSA-N	489.638	2.045	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC(=O)Nc3ccc(F)c(F)c3)C2)s1	31414177	JACNCLGAWKTKAG-ZDUSSCGKSA-N	457.524	2.490	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)n1	57281217	YULGGEXEGDETBO-UHFFFAOYSA-N	462.558	2.413	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Br)cc4)[C@H]3C2=O)cc1	100033865	DOYUZMNNPMDUBV-DLBZAZTESA-N	458.272	2.390	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222794402	AUVTWCIBTOOXNK-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223980919	DWGAEETVFPJAIG-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
CC[C@H](Oc1ccccc1OC)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224479962	BKPSBLRGUFTVFB-FQEVSTJZSA-N	478.567	2.069	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224628975	JDSQEUBWSDINFB-HNNXBMFYSA-N	477.970	2.426	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224760439	BPTCLGWCYQLJFR-KRWDZBQOSA-N	457.552	2.083	0	40	JEAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225185530	ZPXJXKRQRNUWOS-MRXNPFEDSA-N	475.542	2.304	0	40	JEAB	
O=C1CO[C@@]2(CCCN(C(=O)c3ccnc(N4CCOCC4)c3)CC2)CN1Cc1ccccc1	257258126	KSMDTDWBDRLJRF-AREMUKBSSA-N	464.566	2.342	0	40	JEAB	
COc1ccc(-n2nccc2-c2nc(C(=O)NCCCN3CCOCC3)c3cnccn23)cc1	306142268	WUVYOLCYNJIMFL-UHFFFAOYSA-N	461.526	2.043	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408656114	ILPSMQYVJAVAHM-XHXDDVKMSA-N	468.506	2.321	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(C(=O)c1cccnc1)CC2	1549167267	NCFSTFLTDGJRGD-QFIPXVFZSA-N	462.550	2.219	0	40	JEAB	
Cc1cc(OCC(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c2c3c(c(=O)oc2c1)CCC3	2108505	GWHVGLSDQZQRLF-WGDIFIGCSA-N	468.550	2.239	0	40	JEAB	biogenic
COc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[nH]2)c1	2712616	QDQLHNYUMOIEAZ-UHFFFAOYSA-N	485.522	2.361	0	40	JEAB	
CCCNC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)cnn1C	2794220	XKWKJNBHUBCRHV-UHFFFAOYSA-N	462.359	2.369	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)c2cc3c(s2)CCCC3)cc1S(=O)(=O)N1CCOCC1	9119561	MOTQZJIRRYZRDC-UHFFFAOYSA-N	494.591	2.452	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1	9191833	SXNRZVODKOJYLY-UHFFFAOYSA-N	468.553	2.442	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)o2)cc1	9315683	ZSJMOENPFMDEPD-UHFFFAOYSA-N	480.593	2.432	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1S(=O)(=O)N1CCOCC1	9491591	ARBQKYGKWDOGJK-INIZCTEOSA-N	469.560	2.054	0	40	JEAB	
CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21	9519606	SMNUPQIXAYNYQJ-UHFFFAOYSA-N	470.551	2.021	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)sc(C)c1C	9585315	DHKAVIFNDVBLJR-LBPRGKRZSA-N	493.563	2.151	0	40	JEAB	
COc1ccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cccs2)cc1	9746497	IEYKSBVMLQLFGF-INIZCTEOSA-N	451.570	2.445	0	40	JEAB	
COc1ccc(-c2n[nH]c(SCC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1	9812730	PDSXRLZGUNPNOA-UHFFFAOYSA-N	474.564	2.476	0	40	JEAB	
COCCOC(=O)c1c(NC(=O)COC(=O)Cc2c(F)cccc2Cl)sc(C(N)=O)c1C	9962741	LSKSEXCHAGQHQI-UHFFFAOYSA-N	486.905	2.476	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c(C)c1	10447319	JEFXZWGKGVNZBX-UHFFFAOYSA-N	462.524	2.454	0	40	JEAB	
CCN(CCc1ccncc1)S(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C	11859314	UQJJPDNCUBLTSO-UHFFFAOYSA-N	451.570	2.018	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C	12764704	QYQHLHGWSTUNFN-UONOGXRCSA-N	477.514	2.188	0	40	JEAB	
O=C(NCCNC(=O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl)c1ccco1	12797698	BXGFKPZSPBJTEC-UHFFFAOYSA-N	491.953	2.450	0	40	JEAB	
CCN(C(=O)[C@@H](C)Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1	12865847	IDQZCTQURWKDAS-YPMHNXCESA-N	479.506	2.077	0	40	JEAB	
Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)cc1	13150675	IHEAIFLGUWGGEJ-GOSISDBHSA-N	464.551	2.440	0	40	JEAB	
CCCCCOc1ccc([C@@]2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1	13511612	YCIKOKBUZLKIEV-VWLOTQADSA-N	474.602	2.314	0	40	JEAB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)C1=O	14128525	GCGZSVKPRWZJFU-QVKFZJNVSA-N	474.311	2.172	0	40	JEAB	
CCOC(=O)C1=C(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)NC(=O)N[C@H]1CC	14139923	WBRUBTDXYSQVMS-SFHVURJKSA-N	462.506	2.391	0	40	JEAB	
CN(CC(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)S(=O)(=O)c1ccc(F)cc1	14681355	CBKOJIHMWASBBF-UHFFFAOYSA-N	479.843	2.478	0	40	JEAB	
CCOC(=O)Cn1/c(=N\C(=O)c2ccccc2SC)sc2cc(S(N)(=O)=O)ccc21	16689655	KFEIOLMUYZYZAJ-XUTLUUPISA-N	465.578	2.376	0	40	JEAB	
Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCCCC2)c1	17135560	RVXVNMHFPUBNFK-UHFFFAOYSA-N	454.556	2.038	0	40	JEAB	
Cc1nn(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)c(C)c1S(=O)(=O)N(C)Cc1ccco1	22134662	JNRXSPJSWMVNFZ-UHFFFAOYSA-N	485.566	2.445	0	40	JEAB	
O=S(=O)(c1ccc(Cl)s1)N1CCN(C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1	23409975	JPVLFEYFGZZRNN-OAHLLOKOSA-N	474.988	2.014	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)nc2ccccc12	23818740	DRCOZEVHEBYYPX-UHFFFAOYSA-N	463.357	2.192	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	30754140	KPTDUJZNPVNYJN-UHFFFAOYSA-N	486.591	2.108	0	40	JEAB	
O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	31557441	NHBCHBKBMNCRNO-UHFFFAOYSA-N	461.927	2.140	0	40	JEAB	
CC1CCN(Cc2csc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCO4)n2)CC1	32988441	FUQXRLMYANUMQP-UHFFFAOYSA-N	480.612	2.453	0	40	JEAB	
Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	57122070	GMVUMBGIYUUGGN-UHFFFAOYSA-N	458.566	2.113	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	67689564	TUZYZGGMIKPMGN-DEOSSOPVSA-N	496.564	2.316	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)nc1	96143173	XGSDZYFAFOCDBI-FQEVSTJZSA-N	466.007	2.114	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N(C)Cc1ccccc1	102163307	LVBJLSWIIAQSQZ-UHFFFAOYSA-N	458.511	2.082	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O	223150252	YUDQVNVEYQVPRD-UHFFFAOYSA-N	450.513	2.199	0	40	JEAB	
Cc1cc(C)n(Cc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1	224498674	CBDXVTQILUPXMW-UHFFFAOYSA-N	498.605	2.378	0	40	JEAB	
CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc(OC)c1)S(C)(=O)=O	224579680	OPOMDAXYRDXSHO-QHCPKHFHSA-N	475.611	2.388	0	40	JEAB	
CCCc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	253531725	BRLYMULUBJNKER-USWKJHDZSA-N	466.483	2.101	0	40	JEAB	
CCn1c(C)nc2cc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(O)nc3=O)CO4)ccc21	257267741	MIOVCQIVJLUSCE-HYBUGGRVSA-N	499.543	2.153	0	40	JEAB	
COCCCNC(=O)[C@@H]1Cc2cc(NC(C)=O)ccc2N2C[C@H]3C[C@H](c4cccc(=O)n4C3)[C@H]12	1547208956	PWSMVOAPSOROPY-XXNSQIBZSA-N	464.566	2.124	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)C[C@H](C)O1	8663655	RNWYCEGZPKWXLA-HRCADAONSA-N	471.535	2.108	0	40	JEAB	
CCOC(=O)NC(=O)C(=CNNc1ncc(C(F)(F)F)cc1Cl)C(=O)NC(=O)OCC	8856992	WUPJPGAAHPZSHY-UHFFFAOYSA-N	467.788	2.100	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c(Cl)c1	9227503	IPPHOXPPULUGJS-UHFFFAOYSA-N	456.904	2.053	0	40	JEAB	
COc1ccc(C(=O)NCCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1	9263379	AQIJQLTYRSDUIB-UHFFFAOYSA-N	451.552	2.478	0	40	JEAB	
O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc2nc(N3CCOCC3)sc2c1	9530859	QKNGLJKIZFGHBY-UHFFFAOYSA-N	451.508	2.165	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C1=O	9576333	SKFNFSTYSAGMQT-NRFANRHFSA-N	476.942	2.237	0	40	JEAB	
COc1cc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc(OC)c1OC	9671544	QNFSHIHSUSLERJ-UHFFFAOYSA-N	464.540	2.305	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccco1	9873926	HYZZCCDSBQSQDC-NRFANRHFSA-N	485.537	2.293	0	40	JEAB	
O=C1N[C@]2(CCCc3sccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	9949083	AJJPKDXPSAGTDR-HXOBKFHXSA-N	487.603	2.047	0	40	JEAB	
CCN(CC)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1	12411632	ABSGDWWMCKJZOV-UHFFFAOYSA-N	462.597	2.472	0	40	JEAB	
CCCCN(C(=O)[C@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12853696	UDLSEKVTSOSOAW-IBGZPJMESA-N	469.586	2.409	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CCC(=O)NCCc2ccccc2C)c(=O)[nH]c1=O	12857184	LQZUZJQAYDWYTJ-UHFFFAOYSA-N	471.602	2.355	0	40	JEAB	
CCCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)C1=O	12864868	JLQRIGPCBMQBKC-CYFREDJKSA-N	487.578	2.433	0	40	JEAB	
CC(C)CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1	13074028	CVHZZGLMUHTHOO-NTKDMRAZSA-N	477.627	2.423	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)CC1	13718844	IWXRXIWQUYEFNO-UHFFFAOYSA-N	489.576	2.062	0	40	JEAB	
Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(N(C)C)cc1	13720990	SLVLCNZYGUIEQG-UHFFFAOYSA-N	486.532	2.256	0	40	JEAB	
COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1	14095623	QZCONKLFYJGYON-XVNBXDOJSA-N	460.508	2.139	0	40	JEAB	
CCCCNc1ccccc1C(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O	15043083	OMGLYJFGCSDYPV-UHFFFAOYSA-N	464.522	2.429	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)OCc3nc4ccccc4c(=O)[nH]3)cc2)C[C@H](C)O1	16618668	JFFKMSROWXVMEY-GJZGRUSLSA-N	457.508	2.078	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1	19973362	DZNFOQLMSCYBFR-FQEVSTJZSA-N	455.563	2.014	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1C	20980888	LQMBNUQCNDHYAU-NOXFTYBFSA-N	486.590	2.338	0	40	JEAB	
COc1ccc([C@@H](c2nnnn2CCc2ccc(OC)c(OC)c2)N2CCN(C)CC2)cc1	22930006	USTKXIMNILVXOR-QHCPKHFHSA-N	452.559	2.278	0	40	JEAB	
CCOc1ccc(NC(=O)c2cccnc2N2CCCC2)cc1S(=O)(=O)N1CCOCC1	23882246	BSQLBFRWYFYFJO-UHFFFAOYSA-N	460.556	2.354	0	40	JEAB	
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2ccccc21	26112515	SUGGKMQYOUBSQM-NRFANRHFSA-N	493.607	2.417	0	40	JEAB	
CS(=O)(=O)Nc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)ccc1F	32908037	IIQBKZOHXMGWDI-KRWDZBQOSA-N	459.496	2.128	0	40	JEAB	
Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)nc2n1	32941836	MCKMUJBGRACBDI-UHFFFAOYSA-N	478.431	2.392	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	33939972	JXUALDMYKAGFGU-OUKZFHLRSA-N	485.556	2.400	0	40	JEAB	
O=C(CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1)NC1CCN(C(=O)c2ccoc2)CC1	48302526	RKIOILXAIFRPQI-UHFFFAOYSA-N	474.583	2.433	0	40	JEAB	
COc1ccc(CCNC(=O)c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)cc1OC	57709622	CWQYCNXYZVDZBG-UHFFFAOYSA-N	452.446	2.104	0	40	JEAB	
CC(C)C(=O)NC[C@H]1CCCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)C1	58264376	NVESUVPOSRVWCX-CJAUYULYSA-N	454.571	2.386	0	40	JEAB	
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCN(C2CCCCC2)CC1	72329733	IGOPWWMNRAUWFZ-UHFFFAOYSA-N	494.552	2.269	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)NCCCN1CCCCCC1)c1ccc2c(c1)OCCO2	222893186	POMAOXYSXBHJKY-UHFFFAOYSA-N	453.605	2.386	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224072038	MLOBOGIGQSWPIS-GOSISDBHSA-N	461.584	2.057	0	40	JEAB	
CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)s1	225087728	UXHONPQZQNGUHL-GFCCVEGCSA-N	467.573	2.232	0	40	JEAB	
COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2)C(=O)[C@@H]2C[C@@H](O)CN23)c2ccccc12	225385856	NGTRQOKZXAUMOZ-QPPBQGQZSA-N	471.557	2.407	0	40	JEAB	biogenic,in-vitro
CN(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccco1)S(C)(=O)=O	260717103	IDKQJELOYCZHEB-HSZRJFAPSA-N	483.590	2.427	0	40	JEAB	
O=C1CN(C(=O)c2cccc(NC(=O)c3cnn(-c4ccccc4)c3-n3cccc3)c2)CCN1	1565524994	UXAGVFARWXKBMQ-UHFFFAOYSA-N	454.490	2.487	0	40	JEAB	
Cn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	883744	KCLFYPKKAPIRHY-UHFFFAOYSA-N	480.612	2.471	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1OC	4411623	WXGSULDCPIAUQJ-QFIPXVFZSA-N	482.581	2.241	0	40	JEAB	
CC1CCN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1	6461800	PGSLJPIIZJIZLZ-QFIPXVFZSA-N	491.635	2.009	0	40	JEAB	
CCc1cccc(C)c1NC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1	8825457	PGVGCRYOQJTMFA-UHFFFAOYSA-N	461.540	2.318	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)N2CC(=O)Nc3ccccc32)CC1	9183743	HKZVJGYFLROWBJ-FQEVSTJZSA-N	479.537	2.067	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nnc4c5ccccc5c(C)nn34)o2)CC1	9187008	AATWRUZQSIANIR-UHFFFAOYSA-N	470.511	2.309	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2cccs2)sc2c1CCC2	9284170	KYWPBGZVGCUBPE-UHFFFAOYSA-N	486.593	2.325	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1	9439084	GZPHYNOWBRSFQH-XMMPIXPASA-N	484.578	2.439	0	40	JEAB	
CCOc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CC(=O)OC)c(=O)n(C)c4nc23)cc1	9713347	GRPUVFYQDVKHIB-UHFFFAOYSA-N	473.489	2.377	0	40	JEAB	
Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCc3ccccc3)CC2)cc1	9714485	PSFOSPVVGXSWOG-UHFFFAOYSA-N	458.566	2.297	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(Cl)cc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9724730	KCBQIKCDXRJHOS-LJDSDSDDSA-N	493.292	2.455	0	40	JEAB	
Cc1ccccc1-n1c(SCCN2C(=O)c3ccccc3S2(=O)=O)nnc1N1CCOCC1	9847622	SOGQVEROXHOJHD-UHFFFAOYSA-N	485.591	2.349	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NCCCn1ccc2ccccc21	9913402	UAIRQSDMYVHCCU-UHFFFAOYSA-N	482.606	2.461	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2cccc(OC)c2)n2nnnc2N1	10232337	CJRJXYUWBJDNJJ-LJQANCHMSA-N	451.439	2.024	0	40	JEAB	
Cc1ccc(OC[C@H](O)Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10386151	ZOGIDORCTJXFEO-HXUWFJFHSA-N	477.565	2.145	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	12467587	ZOYUZDWGEJUDLA-KRWDZBQOSA-N	475.502	2.015	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC	12894107	IRKPLGQHGBYIDY-LLHPUKMZSA-N	464.474	2.353	0	40	JEAB	biogenic
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)cc1	12984029	VIVWPKLIUUBNSU-JKSUJKDBSA-N	491.541	2.436	0	40	JEAB	
O=C(c1ccccc1)N1CCN(C[C@@H](O)COc2ccc(I)cc2)CC1	13425409	UOYXQFIUKARMNG-GOSISDBHSA-N	466.319	2.489	0	40	JEAB	
CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	13503022	WGEPMMZLOAIYHM-IBGZPJMESA-N	465.572	2.289	0	40	JEAB	
Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	13856337	YWQPSYQCVJYZOP-UHFFFAOYSA-N	483.529	2.057	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O	14095853	YZIODOQAKVNIPR-HSZRJFAPSA-N	452.536	2.230	0	40	JEAB	
Cc1sc2nc(COC(=O)[C@]34CCC(=O)N3c3ccccc3C(=O)N4C)[nH]c(=O)c2c1C	14200147	QAVRNHNITALBFT-QFIPXVFZSA-N	452.492	2.254	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C[C@]34C=C[C@H]2O4)cc1OC	15894276	KQPMGRQWGVRVLH-PCEGQDSGSA-N	464.518	2.358	0	40	JEAB	biogenic
Cn1c(=O)c(C(=O)CSc2nnc(-c3cccs3)o2)c(N)n(Cc2ccccc2)c1=O	16633906	YYDLSQAHBUAOOG-UHFFFAOYSA-N	455.521	2.264	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	19817827	MXLFSBMTMGVKBF-YADHBBJMSA-N	484.528	2.371	0	40	JEAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1	20638794	ZVYAMPVRCFTPQF-QFIPXVFZSA-N	484.000	2.126	0	40	JEAB	
Cc1cccc(C)c1OCC(=O)O[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	21604666	FFZTZOCHOJDZHG-IBGZPJMESA-N	460.552	2.147	0	40	JEAB	
CCCCN(C(=O)COC(=O)c1sc(-c2ccccn2)nc1C)[C@@H]1CCS(=O)(=O)C1	22613191	XKJSCQWSFBOKDV-OAHLLOKOSA-N	451.570	2.486	0	40	JEAB	
O=C(NCCc1nnc2ccccn12)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F	22694877	DRTDOEWSIJXZSS-IBGZPJMESA-N	467.526	2.117	0	40	JEAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(OC)cc(Br)c2OC)cc1	25155164	IOBMRSTXYUEPOM-UHFFFAOYSA-N	457.346	2.446	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)NCC3(N(C)C)CCCCCC3)CC2)cc1	26253236	OYQPZRCLUIKDFD-UHFFFAOYSA-N	452.621	2.366	0	40	JEAB	
COc1cc(N2C[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)CC2=O)cc(OC)c1OC	32032201	YRHIQRKRIHOJJY-LJQANCHMSA-N	453.539	2.410	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c(=O)[nH]c1=O	32990891	CHBAOFOTZGCJTA-UHFFFAOYSA-N	486.598	2.248	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1)Nc1ccc(F)cc1	35380372	QSOINTXPZTUKHR-KRWDZBQOSA-N	494.614	2.071	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1)Nc1ccc(F)cc1	35380376	QSOINTXPZTUKHR-QGZVFWFLSA-N	494.614	2.071	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2CCc1ccccc1	56952813	UHKGPHQSQXVKKS-UHFFFAOYSA-N	462.529	2.127	0	40	JEAB	
NC(=O)C1CCN([C@H](c2ccccc2Cl)c2nnnn2Cc2ccc3c(c2)OCO3)CC1	57671472	UUEPUTGICRITLU-HXUWFJFHSA-N	454.918	2.390	0	40	JEAB	
CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3ccc(O)cc3)CC2)cc1	58306549	WGHYEZVVQTWLGQ-QGZVFWFLSA-N	459.568	2.169	0	40	JEAB	
COC(=O)C[C@H](c1ccc(OCCN2CCCC2=O)cc1)c1c(O)nc2ccccn2c1=O	96114530	WQZDFTIUKIIQEO-GOSISDBHSA-N	451.479	2.096	0	40	JEAB	biogenic
C[C@H](C(=O)NCCCO)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222782303	WCXFSBIVARBJRC-GOSISDBHSA-N	496.029	2.018	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222936781	WBGZUPFQUSVIHE-IBGZPJMESA-N	477.583	2.023	0	40	JEAB	
COc1ccc(-c2noc(CN(C)C(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1	223095998	KQFOOVFOSAZNHE-UHFFFAOYSA-N	460.512	2.178	0	40	JEAB	
S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1	226012422	UQZGHUXLHIKFTQ-UHFFFAOYSA-N	483.579	2.470	0	40	JEAB	
CCOC(=O)COc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1	408589806	FPNUQZISNAUITE-UHFFFAOYSA-N	453.469	2.233	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)o1	408988260	RVCMXCIISMYHDP-OBXYEHHASA-N	484.530	2.423	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)N3CCC[C@@H](C)C3)nc3c2c(=O)n(C)c(=O)n3C)cc1	930489	WJAZBAWYLGEVCH-MRXNPFEDSA-N	455.584	2.141	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2	3373133	NBGMKHCMVXUGSZ-NEQMZLFVSA-N	474.535	2.190	0	40	JEAB	
CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	4388884	JITJXNRZRRHLIV-OUYQGXKMSA-N	495.576	2.102	0	40	JEAB	
CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)n2)cc1	9184870	FXPLQUJRKPUFSG-UHFFFAOYSA-N	492.517	2.474	0	40	JEAB	
COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)cc1OC	9382116	VSVWBMKFNQLONY-QGZVFWFLSA-N	453.542	2.186	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)[C@@H]1CCS(=O)(=O)C1	9440131	VITLYTTUPHUZGM-HXUWFJFHSA-N	499.029	2.407	0	40	JEAB	
CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c2c1C	9493607	ZNPREABGZKYWOR-LBPRGKRZSA-N	457.599	2.222	0	40	JEAB	
O=C(CSc1nnnn1C[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	9546895	QLZCOVHMZAHQJS-INIZCTEOSA-N	451.574	2.002	0	40	JEAB	
CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)[C@H]1CCS(=O)(=O)C1	9689775	DNJUTNFPHVRWJQ-AWEZNQCLSA-N	461.540	2.262	0	40	JEAB	
O=C(NCCc1ccc(Cl)cc1)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cccs1	9806937	RNMZPTBPOWMRHN-INIZCTEOSA-N	455.989	2.030	0	40	JEAB	
COc1ccc(-n2c(C)cn3c4c(=O)n(CC(=O)OCc5ccccc5)c(=O)n(C)c4nc23)cc1	9829392	BEVACFCCIGRLAR-UHFFFAOYSA-N	473.489	2.199	0	40	JEAB	
C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1	11964128	KVMAPWNZJBUBQR-GOSISDBHSA-N	467.551	2.394	0	40	JEAB	
O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	12677685	CPXJBQBOBSAPCW-UHFFFAOYSA-N	475.489	2.168	0	40	JEAB	
O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13096903	VYJDRSJBWSURPX-UHFFFAOYSA-N	468.535	2.180	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)cc1OC	13692453	GWKMGKVXHHIEGI-UHFFFAOYSA-N	496.607	2.236	0	40	JEAB	
C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C[C@@H](C)O1	13757566	ZVJIEZKQZSJUGD-TXEJJXNPSA-N	452.342	2.402	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)N3CCCc4ccccc43)n2C)cc1	13956132	NHOMUWLPPHVPNM-IBGZPJMESA-N	481.578	2.359	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(CC(=O)N2CCCC2)CC1	14142128	BJYMQWQNFAKLFA-FMIVXFBMSA-N	488.654	2.031	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCN(C(=O)C2CC2)CC1	14198820	FBFCLDSTPDNRKO-LJQANCHMSA-N	473.574	2.436	0	40	JEAB	
COC(=O)CCN1C[C@@H](OCc2ccncc2)CN(C(=O)c2ccc3ncccc3c2)CC1=O	14746555	MSRDGUYTRAQRNA-OAQYLSRUSA-N	462.506	2.063	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc1OC	15894220	PAAFOUOBLJGIRE-AEHXPESNSA-N	450.447	2.358	0	40	JEAB	biogenic
C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	23078181	UVBGVSZZQXZJEI-HUUCEWRRSA-N	458.964	2.307	0	40	JEAB	
O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1	24688526	WLIKMXSTJDLLPW-UHFFFAOYSA-N	467.551	2.370	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1	26911934	OWRGSODMVXEVSI-FQEVSTJZSA-N	474.558	2.419	0	40	JEAB	
NC(=O)Cc1ccc(OCc2noc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1	32089874	WKILGJNNYFFBRZ-UHFFFAOYSA-N	455.902	2.292	0	40	JEAB	
O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)N1CCN(c2ccc(F)cc2)CC1	35506070	BKDAVBYQGVTTAT-UHFFFAOYSA-N	475.480	2.380	0	40	JEAB	
Cc1ccccc1C(=O)NCC(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	36389641	IJSJRQURRMKEIX-UHFFFAOYSA-N	478.471	2.406	0	40	JEAB	
COc1ccc(C)cc1[C@@H](C)NC(=O)C1CCN(C(=O)NC2CCN(S(C)(=O)=O)CC2)CC1	40119564	UNWLJHKFELZIDQ-QGZVFWFLSA-N	480.631	2.026	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	59332375	CSYXVWAULHTSNN-OAQYLSRUSA-N	475.586	2.375	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21)NCc1ccc2c(c1)OCO2	67673630	UDYSCJBYMAFXGH-UHFFFAOYSA-N	493.497	2.047	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(CC4CCOCC4)CC3)O2)cc1	96036728	WXNBCXOAKUNSEV-JOCHJYFZSA-N	454.571	2.325	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1	102689053	CYYNJIBXVIZSDQ-BGYRXZFFSA-N	459.568	2.387	0	40	JEAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCOC)cc1	222869706	KEXXCQUTDHOKMS-SFHVURJKSA-N	493.601	2.236	0	40	JEAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223263050	RUJFHSKVPOLBAX-MRXNPFEDSA-N	475.542	2.304	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC	223577534	ZBKKSSRDUDVRJK-UHFFFAOYSA-N	477.583	2.283	0	40	JEAB	
CSc1ccc(S(=O)(=O)NCCOc2ccc(F)cc2)cc1C(=O)N1CCOCC1	224324391	XSMSDFLMPTUVDA-UHFFFAOYSA-N	454.545	2.377	0	40	JEAB	
Cc1cn(CC(=O)N2CCC(CC(=O)N3CCC[C@@H]3c3nc(Cc4ccc(F)cc4)n[nH]3)CC2)nn1	257287687	PRBZASDMBWVZIO-OAQYLSRUSA-N	494.575	2.427	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2c(F)cccc2Cl)cc1	408618701	FCDMGMJDHSKUAF-UHFFFAOYSA-N	483.993	2.427	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)cc1OC	408656769	OJTKCYYCEDIXCU-HNNXBMFYSA-N	489.912	2.341	0	40	JEAB	
O=S1(=O)C[C@@H](O)[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	575422877	DBXJCOADEJHCOW-DLBZAZTESA-N	450.365	2.342	0	40	JEAB	
C[C@@]1(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1(Cl)Cl	2635550	QCVSAOMOCLKQNJ-INIZCTEOSA-N	469.774	2.300	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	9222693	AYGSCMASFSRXCF-HXUWFJFHSA-N	470.551	2.285	0	40	JEAB	
CCN(CC(=O)NCc1cccs1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F	9509670	XGTAMMUELRZENK-KRWDZBQOSA-N	453.561	2.205	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	10021425	GGKUXAKJUOVEIH-UHFFFAOYSA-N	493.607	2.134	0	40	JEAB	
Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)ccc12	13609616	IMSUJZPLLYXTGR-JOCHJYFZSA-N	478.501	2.299	0	40	JEAB	
COc1ccc2c(C)c(CC(=O)NCC3(CC(=O)NCC(=O)O)CCCCC3)c(=O)oc2c1OC	13629095	NLMJTUKVWRJDOR-UHFFFAOYSA-N	488.537	2.319	0	40	JEAB	
Cn1nc(CC(=O)OCC(=O)N2c3ccccc3NC(=O)C23CCCC3)c2ccccc2c1=O	14093203	ZGIBWICHYQCMLW-UHFFFAOYSA-N	460.490	2.317	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C2=O	15613946	WZNZHVCMKGMMQM-WSVYEEACSA-N	454.449	2.295	0	40	JEAB	
CCc1ccccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1	16014029	KHIDQIMWNOZQQJ-IRXDYDNUSA-N	459.568	2.415	0	40	JEAB	
CCCCN(C(=O)CSc1nc(CCC)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	16044681	PHFXQHURGVZNRN-UHFFFAOYSA-N	498.609	2.128	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCc3ccccc3Cl)nc(-c3ccco3)nc2n(C)c1=O	17148884	GKHRGCAJERUSJI-UHFFFAOYSA-N	471.926	2.349	0	40	JEAB	
COc1ccc(OCCN(C)C(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1	18125227	SJFMQQUCKSQZOP-UHFFFAOYSA-N	474.583	2.302	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(OC)cc1OC	19817919	SBNHFYRYGYYCRN-PKTZIBPZSA-N	496.564	2.241	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)C1=O	22800850	LNXQHAOLDYSZPW-QHCPKHFHSA-N	490.029	2.494	0	40	JEAB	
COc1ccc(OCCN2CCN([C@@H](C)C(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)cc1	22920240	YOSJTGMUWNYFRQ-INIZCTEOSA-N	472.611	2.368	0	40	JEAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1	23302314	HSYCYHKMZQAJHB-KRWDZBQOSA-N	458.534	2.276	0	40	JEAB	
C[C@H]1CN(C(C)(C)CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C[C@@H](C)O1	25148480	BYHHOXMUOCNPFS-GASCZTMLSA-N	483.539	2.364	0	40	JEAB	
COC(=O)c1ccc([C@@H](c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	25778061	ROEMIQNOLRKYIG-QHCPKHFHSA-N	491.592	2.473	0	40	JEAB	
CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	32579360	XIEOANBJQQTBDU-UHFFFAOYSA-N	477.568	2.264	0	40	JEAB	
O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)NC(=O)NCCc1cccs1	32764688	XVBZUHJAZVXZLF-HXUWFJFHSA-N	456.568	2.397	0	40	JEAB	
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)N2CCOCC2)c2ccccc2)nn1-c1ccccc1F	40146416	BVBVPOMJZHZVEP-OAQYLSRUSA-N	450.470	2.010	0	40	JEAB	
CSc1cccc(N2C[C@@H](C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)CC2=O)c1	49574123	IELOTZWNCWIUQO-JTSKRJEESA-N	481.574	2.272	0	40	JEAB	
Cc1ccc(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(O)nc4n3)CC2)cc1	67262828	WJOQSWWUVATFSQ-UHFFFAOYSA-N	458.478	2.245	0	40	JEAB	
CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12	104840323	MKDNVSRAXSLRMW-RJZVVRIISA-N	451.504	2.093	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(O)cc2)[C@H]31	169678319	JDSYLTKCSAURSX-ZBWKXPKWSA-N	486.571	2.480	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)c2ccccc2O1	222548888	NMGWWQLXXNDFHW-DYESRHJHSA-N	488.562	2.372	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223763735	VERJICVNZXUWAZ-OAHLLOKOSA-N	477.970	2.428	0	40	JEAB	
COc1ccc(OC)c(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	223879302	ZWOJWSNCLGVWEA-GJZGRUSLSA-N	484.596	2.139	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2ccccc2)no1)c1ccc2c(c1)OCCO2	224492618	OMQFQARSJGZNNS-UHFFFAOYSA-N	472.523	2.370	0	40	JEAB	
CC(C)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)s1	224759258	WYHMNWFOGALAAT-UHFFFAOYSA-N	455.631	2.475	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)NC3CCCC3)n2Cc2ccc(Cl)cc2)n(C)c1=O	798848	WDIIKQXNYGTYDQ-UHFFFAOYSA-N	461.975	2.286	0	40	JEAB	
O=C(CN(C1CC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1	1333430	KCIMAIXVFPJDDZ-UHFFFAOYSA-N	463.581	2.263	0	40	JEAB	
CC(C)CCNC(=O)[C@@H](c1ccco1)N(CCCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134259	OBCXRSWACMCXIL-OAQYLSRUSA-N	472.521	2.187	0	40	JEAB	
CCSc1nnc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)s1	8736119	BKHLCFJPZVTOAI-UHFFFAOYSA-N	483.597	2.371	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCCCOC(C)C)CC3=O)cc2)CC1	9095672	CKUQPSDVSYRBBR-IBGZPJMESA-N	465.616	2.391	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(C)c3)n2C)cc1	9306178	PPIGEVVLBOEJIN-SFHVURJKSA-N	455.540	2.326	0	40	JEAB	
Nc1c(C(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)c(=O)[nH]c(=O)n1C1CC1	9547196	QAKIGPIAKWAVCQ-UHFFFAOYSA-N	487.973	2.263	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1	9721787	NXEVYOIDMFRYDJ-QGZVFWFLSA-N	493.516	2.417	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1	9767072	RKBDKNNMAUPUEC-UHFFFAOYSA-N	465.583	2.467	0	40	JEAB	
Cc1ccccc1N1CCN(C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1	9908442	SIODEMUFWVREFE-UHFFFAOYSA-N	498.605	2.426	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1OCC	10958771	CUJSSFPTZVZYEX-UHFFFAOYSA-N	496.607	2.382	0	40	JEAB	
C[C@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)C1	12289100	REFSOMWUBGGBPW-DZGCQCFKSA-N	496.395	2.417	0	40	JEAB	
C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	13057328	CANRXKQFPLVDMC-YJBOKZPZSA-N	458.422	2.450	0	40	JEAB	
COCCNC(=O)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508625	CZCSFHKGPWVWHA-KKSFZXQISA-N	457.556	2.004	0	40	JEAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@H]1CCCO1)[C@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccc(F)cc21	13592050	VQDDDVAUCSOBHN-FBTAJULRSA-N	488.519	2.449	0	40	JEAB	
O=C1CN(C(=O)CSc2nnc(NCCc3ccccc3)s2)C2(CCCCC2)C(=O)N1	14200757	XHGUGXPOEDNVSY-UHFFFAOYSA-N	459.597	2.473	0	40	JEAB	
COCCCN(C(=O)C1=Cc2cc(Cl)ccc2OC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	14227615	RXXRVQMWDDECGZ-UHFFFAOYSA-N	462.934	2.274	0	40	JEAB	
O=C1NC[C@@H](CCC(=O)N2CCc3ccccc32)N2C[C@@H](NC(=S)Nc3ccccc3)C[C@@H]12	15707616	WARFOSICVUUDIR-VWPQPMDRSA-N	463.607	2.284	0	40	JEAB	biogenic,in-vitro
CCCc1cc(N2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)OCC)cc4)C3=O)CC2)nc(C)n1	18217977	GYJHLKVILJJTJL-OAQYLSRUSA-N	465.554	2.368	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)c(=O)[nH]c1=O	32492799	XXGPVBZJZMOWGD-UHFFFAOYSA-N	470.526	2.328	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2c(C)noc2C)c1	32768074	SFQPYSLMEPIGPJ-GOSISDBHSA-N	484.600	2.114	0	40	JEAB	
Cc1nn(C)c2ncc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc12	32899851	ZJPQQJRAJCAIHZ-OAHLLOKOSA-N	471.539	2.245	0	40	JEAB	
COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1	35672366	LKIBIEPUTWHVMU-INIZCTEOSA-N	455.554	2.090	0	40	JEAB	
Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c(N3CCN(C(=O)c4ccco4)CC3)ccnc21	36685814	KSBRJJKULWZOHR-UHFFFAOYSA-N	479.924	2.352	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(C)cc(C)c2)CC(=O)N3)CC1	38828288	UFDYYUNGSPDVPY-KRWDZBQOSA-N	467.526	2.231	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	44843394	SOBAQOAGHUJODY-UHFFFAOYSA-N	483.612	2.403	0	40	JEAB	
C[C@@H]1CN(C[C@@H]2CCCN2S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)C[C@@H](C)O1	48299455	XXZXAYPPVORBRQ-KFWWJZLASA-N	495.461	2.115	0	40	JEAB	
O=C(CCNC(=O)c1cc(F)ccc1Br)OCCCn1c(=O)[nH]c2ccccc2c1=O	65567922	XQKIVQCPCGTOCU-UHFFFAOYSA-N	492.301	2.345	0	40	JEAB	
COc1cc(C)ccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2OC)CC1	96305786	VBKZDSGMYMRJBK-UHFFFAOYSA-N	468.597	2.406	0	40	JEAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccco1	101482786	YLLMACQRRCEVSO-IYBDPMFKSA-N	467.975	2.450	0	40	JEAB	
C[C@@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCCN2CCOCC2)n1	225904594	JMWVEBLVDIQJMZ-MRXNPFEDSA-N	474.660	2.415	0	40	JEAB	
COc1ccc(Cl)cc1N([C@H](C)C(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O	260899556	MBWIKKNAJGEZDZ-UKRRQHHQSA-N	454.932	2.459	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(C)c3)C2)CC1	408559116	LGHLZNFHHUUASF-GOSISDBHSA-N	467.588	2.095	0	40	JEAB	
O=C(NC1CC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408992084	RXYFLUXINIFLEQ-QGZVFWFLSA-N	470.332	2.459	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)[C@H](CCSC)N1Cc3ccccc3C1=O)[C@H](C(N)=O)C2	604403970	GPZXQZHTLJHHQV-PMACEKPBSA-N	483.590	2.220	0	40	JEAB	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCSCC3)[C@H]21	604419456	WAAJSGQTFUCLAP-NRFANRHFSA-N	453.520	2.394	0	40	JEAB	
COc1ccc(CCNC(=S)N(CCO)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1OC	6240117	IGLVVINUYQVHNZ-UHFFFAOYSA-N	485.562	2.186	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1	6905072	FFYOXEQECBQZHK-SFHVURJKSA-N	489.504	2.253	0	40	JEAB	
CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	8924238	OYKYNGAMZLKTCI-UHFFFAOYSA-N	472.542	2.364	0	40	JEAB	
COc1cc(/C=c2\sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc(OC)c1OC	9187942	PDTIHSBGWZOVPV-NVMNQCDNSA-N	485.518	2.417	0	40	JEAB	
C[C@H](NC(=O)CSc1nnc(CNC(=O)c2ccc3c(c2)OCO3)n1C)c1ccccc1	9263803	CIXBCYVOMBSNDT-AWEZNQCLSA-N	453.524	2.443	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)nc(C(C)(C)C)nc2n(C)c1=O	9633970	UQPFTIZKJVTDJJ-UHFFFAOYSA-N	496.593	2.181	0	40	JEAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCc1ccco1	9749899	LUWQFSMCSXGOGS-KRWDZBQOSA-N	451.520	2.093	0	40	JEAB	
O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCC(C(=O)N2CCOCC2)CC1	12888648	KMBBTUSGIUDLJC-UHFFFAOYSA-N	460.534	2.156	0	40	JEAB	
CCn1c(C)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1C	13128805	BLKWREKLSUEYHY-UHFFFAOYSA-N	461.584	2.475	0	40	JEAB	
O=C1CCCN1Cc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1	14113284	AKRSFUDDASKVJP-UHFFFAOYSA-N	459.543	2.485	0	40	JEAB	
COc1ccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cc1ccccc1	16274753	JZIYRFBVKUKCMI-UHFFFAOYSA-N	461.522	2.452	0	40	JEAB	
COc1cn(CC(=O)Nc2ccc(C(N)=O)cc2)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O	16974600	YYNYFDVYEMSANE-UHFFFAOYSA-N	493.539	2.056	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C[C@@H](C)O1	26190926	MLHJQJVARWVQFD-XHSDSOJGSA-N	478.537	2.004	0	40	JEAB	
Cc1cc(C)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1	34874239	VTCJEXHRHBQCTO-UHFFFAOYSA-N	459.568	2.328	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCC(=O)O)C2=O)o1	35341203	PSGHWWUAYXDFOT-MLPAPPSSSA-N	464.814	2.285	0	40	JEAB	
COCc1nn2c(nnc3c(=O)n(CCCN4CCOCC4)ccc32)c1-c1ccc(F)cc1	40392316	GEEUHBUIDUKDCE-UHFFFAOYSA-N	452.490	2.114	0	40	JEAB	
Cc1csc(-c2cc(C)nn(CC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)c2=O)n1	58079626	APGLNXDODMCQDO-KRWDZBQOSA-N	464.613	2.332	0	40	JEAB	
COc1ccc(-n2cnnc2SCC(=O)NCc2cn(-c3cccc(OC)c3)nn2)cc1	58139724	DDXIZKZWXIVDLT-UHFFFAOYSA-N	451.512	2.274	0	40	JEAB	
CC(C)C(=O)NC[C@H]1CCCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)C1	58264374	NVESUVPOSRVWCX-IQGLISFBSA-N	454.571	2.386	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	67689572	FYMIPOIIGGNBKZ-FQEVSTJZSA-N	490.557	2.038	0	40	JEAB	
CCOC(=O)C1CCN(S(=O)(=O)c2cc(I)ccc2OC)CC1	95945890	VLZYHNGYWBTIIC-UHFFFAOYSA-N	453.298	2.264	0	40	JEAB	
CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223448425	UKLPFSIIWPHGNE-KRWDZBQOSA-N	487.578	2.173	0	40	JEAB	
COc1cccc(-c2noc(CN(C)C(=O)CN(Cc3ccc(C)cc3)S(C)(=O)=O)n2)c1	223857732	GSWUVKJPOJWMNK-UHFFFAOYSA-N	458.540	2.474	0	40	JEAB	
COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	224898064	GKMHMWUDYZWEDN-UHFFFAOYSA-N	491.385	2.279	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	245230145	MLZOYLOGDLFLQP-FBROZUCGSA-N	468.506	2.484	0	40	JEAB	
Cc1cc(N2CC[C@@](O)(CN(C)C(=O)C3(Cc4ccccc4F)CCN(C)CC3)C2)ncn1	257328809	XHFAXWYGPCLSJU-RUZDIDTESA-N	455.578	2.278	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(=O)N1CCCC1	408605705	NHPZTKNHDFWJKQ-UHFFFAOYSA-N	471.579	2.466	0	40	JEAB	
CCCn1ccc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)n1	585287539	YQLVBBXLANJWGB-XMMPIXPASA-N	490.988	2.486	0	40	JEAB	
COc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)cc1OC	932361	XSQXAIBBOFYNJF-UHFFFAOYSA-N	459.528	2.148	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)cc1C	3313360	LBJWZYUUHUKGJB-KUHUBIRLSA-N	454.932	2.166	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1	4144171	SFXUOPIDEFUENC-KRWDZBQOSA-N	488.562	2.373	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCCCCC1)OCO3	8582722	OGDDSGHWIILRTD-KKSFZXQISA-N	452.515	2.388	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)c1	8645322	QUNGRWHPADSECB-DEOSSOPVSA-N	480.546	2.496	0	40	JEAB	
CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(C[C@@H]1COc3ccccc3O1)c1ccccc12	9054075	PIWSHQUHLPJJDD-QRQCRPRQSA-N	452.492	2.028	0	40	JEAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O	9252380	AGJVHQNAUAXAQY-QGZVFWFLSA-N	475.567	2.317	0	40	JEAB	
CNC(=O)[C@H]1CN(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c2ccccc2O1	9470339	NBFHBJUBMOPBJK-HXUWFJFHSA-N	492.985	2.077	0	40	JEAB	
O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(-c2nnc3n2CCCCC3)c1	9481740	ZPWPLPYGBARYLM-UHFFFAOYSA-N	450.524	2.349	0	40	JEAB	
CCCn1c(N)c(N(CCOC)C(=O)CSc2cc(C)c3ccccc3n2)c(=O)[nH]c1=O	9615927	AUKUSRWLGCZUOK-UHFFFAOYSA-N	457.556	2.157	0	40	JEAB	
CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2ccc(Br)cc2F)nc1N	10021588	UPTGXSCQTKJTQS-UHFFFAOYSA-N	487.307	2.411	0	40	JEAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)N1CCOCC1	11645569	KPECLQRKVVNWIY-KRWDZBQOSA-N	466.600	2.175	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1	11758267	PDCFNYUYIFEXAS-UHFFFAOYSA-N	453.480	2.027	0	40	JEAB	
COc1ccc(CCNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC	12616689	KQCAXXOUFZBHFW-UHFFFAOYSA-N	476.551	2.004	0	40	JEAB	
CCc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1	12976587	LIJPVMZLXBSFGR-LBPRGKRZSA-N	468.553	2.498	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C[C@@H](O)CO[C@H]2CCCc3ccccc32)CC1	13129960	MVRRDMCZKSQSGT-OFNKIYASSA-N	488.606	2.219	0	40	JEAB	
Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(CCN1CCOCC1)C(=O)CNC(=O)c1ccco1	13506874	HZNSSHNZCLIGHE-VWLOTQADSA-N	496.608	2.279	0	40	JEAB	
COc1ccccc1CNC(=O)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	13629210	UYIDMLRPLWSMAH-SFHVURJKSA-N	477.558	2.058	0	40	JEAB	
CC[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(F)cc1)S(C)(=O)=O	13715568	ZTZANBOUUGXCRZ-FQEVSTJZSA-N	477.558	2.443	0	40	JEAB	
CC(=O)Nc1ccc(N2C(=O)C[C@H](N3CCC(n4nnc(-c5cccs5)n4)CC3)C2=O)cc1	16948947	BJYRRMOODSIDTH-SFHVURJKSA-N	465.539	2.329	0	40	JEAB	
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(CCNS(C)(=O)=O)cc1)CC3	23134288	RCWLWYSURCHIDQ-UHFFFAOYSA-N	455.536	2.245	0	40	JEAB	
O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCN(C(=O)c2ccccc2F)CC1	26213020	MEYGSEYVZVLNRX-UHFFFAOYSA-N	450.470	2.060	0	40	JEAB	
C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	32776218	JEKNARFWWJAUPX-HNNXBMFYSA-N	494.953	2.190	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc5c(c4)CCC5)c(=O)c3s2)C1	33141286	ZIJNKRXOFIGNCJ-KRWDZBQOSA-N	480.594	2.333	0	40	JEAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C(=O)OC(C)C)[C@H]1c1ccccc1	36092147	HZZZTNSAKLMXEQ-ZAQQZEBGSA-N	490.581	2.329	0	40	JEAB	
CC(=O)NCc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4ccccc4C3=O)CC2)s1	40149809	YQVCOEQAJKIPBX-UHFFFAOYSA-N	461.565	2.081	0	40	JEAB	
O=C(CN1CCN(c2cc(C(=O)N3CCOCC3)c3ccccc3n2)CC1)N1CCCCCC1	95469622	FBUOQCYSGFCNPH-UHFFFAOYSA-N	465.598	2.232	0	40	JEAB	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OC)cn1CC(=O)NC1CCCC1)CC2	95549298	YZZAUYLRVWPNAM-UHFFFAOYSA-N	455.555	2.491	0	40	JEAB	biogenic
COc1cccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)c1	97943599	TYMXUZFKSYFSLP-QHCPKHFHSA-N	475.549	2.394	0	40	JEAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2c[nH]c4ccccc24)c2sc(=O)[nH]c2S[C@H]31	101174837	CXVLMUPQMVXGBU-JRMPAOMDSA-N	481.555	2.476	0	40	JEAB	
COc1ccc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)cc1O	141355999	IIWKLAHNKXXKAJ-HKTJVKLFSA-N	482.441	2.363	0	40	JEAB	biogenic,in-vitro
CCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	169295478	JITJXNRZRRHLIV-MBGLFTBESA-N	495.576	2.102	0	40	JEAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223022093	DJKIAWWCPNKNRA-SFHVURJKSA-N	471.579	2.473	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223211769	QFUWYNZVTSLSFF-IBGZPJMESA-N	495.573	2.162	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223230892	ILXBPUMLPBQMQM-LJQANCHMSA-N	482.553	2.131	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)cc1	225489219	IJXPUTCBFQDOSA-UHFFFAOYSA-N	467.613	2.426	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1	226073279	VBYJVSYNHBKMMH-UHFFFAOYSA-N	488.433	2.185	0	40	JEAB	
COc1cc(-c2nc3sc(=Cc4ccc(OC(C)=O)cc4)c(=O)n3n2)cc(OC)c1OC	254369439	XJFPZLZJFUBWEQ-UHFFFAOYSA-N	453.476	2.317	0	40	JEAB	
Cn1c(CCC(=O)N2CC[C@@](C)(O)[C@H](n3cnc4c(N)ncnc43)C2)nc2cc(Cl)ccc21	257299563	RQOJNFPCDXFAOV-OPAMFIHVSA-N	468.949	2.106	0	40	JEAB	
CC(=O)Nc1ccc2nc(NC(=O)CN3C[C@@H](O)[C@H](Oc4cccc(C(=O)O)c4)C3)sc2c1	257319264	VROUAXUPPMFQHN-QZTJIDSGSA-N	470.507	2.016	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2O1	260746143	QERSFUKFXQSODE-UWJYYQICSA-N	458.536	2.363	0	40	JEAB	
COc1ccc(OC)c2c1cc(C(=O)NCCN1C[C@@H]3C[C@H](C1)Cn1c3cccc1=O)n2C	524732122	YMKCDCFFUOHSOE-SJORKVTESA-N	450.539	2.206	0	40	JEAB	biogenic
O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)NC[C@@H]1CCCO1)OCCO3	891302	URUPGIDNKDTOEJ-ROUUACIJSA-N	459.568	2.334	0	40	JEAB	
C[C@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	1365476	ZBOAXRDKQGPBMG-INIZCTEOSA-N	452.540	2.041	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCC2=CCCCC2)c(C)c1	3017163	UFAKLJMFZHFPSG-NRFANRHFSA-N	477.627	2.472	0	40	JEAB	
C[C@H](O)[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O	4091753	QPGNZIUOKRHBRD-DQLDELGASA-N	471.554	2.052	0	40	JEAB	
CC(=O)OC[C@H]1O[C@H](Sc2cccc3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9425455	KQXHMDSINZTSAB-LDBVRRDLSA-N	491.518	2.410	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1	9428785	UUWSUENZZCISFP-OAQYLSRUSA-N	475.592	2.107	0	40	JEAB	
O=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccn2)CC1	9591488	APGYWENGIMQFNZ-ZWKOTPCHSA-N	492.026	2.378	0	40	JEAB	
CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)[C@H]1CCS(=O)(=O)C1	9689729	MPLSRUDNKMGRCG-AWEZNQCLSA-N	479.530	2.402	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1	9807347	ZNRMRAVQKWHMDN-HXUWFJFHSA-N	482.606	2.413	0	40	JEAB	
CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1nn(C)c(=O)c2ccccc12	9952507	VEOCRFPMMWLMLD-UHFFFAOYSA-N	459.480	2.288	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)c2)c1	12508294	JPHFSSBRPQQRCE-UHFFFAOYSA-N	470.595	2.141	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1	12754058	JMHHOJJBXJNBKU-UHFFFAOYSA-N	458.536	2.409	0	40	JEAB	
CC(C)(C)OC(=O)NCC(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1	12865899	ITIRUQWWKRNXFA-IBGZPJMESA-N	472.542	2.043	0	40	JEAB	biogenic
C[C@H](Oc1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	13128013	NVOUWRXRFJBJGH-INIZCTEOSA-N	456.528	2.243	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N(C)C)cc1	14121884	FVQVJNGDNCPBCH-VQTJNVASSA-N	456.568	2.028	0	40	JEAB	
CCOc1ccc(NC(=O)c2ccc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)cc1	14140844	CFGWCCUBRVCCLK-LJQANCHMSA-N	498.561	2.442	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1	16913871	VNYKJVODKCYOII-UHFFFAOYSA-N	458.521	2.452	0	40	JEAB	
CC(C)C(=O)N1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	17112993	LBIQWQAAZIATOB-FQEVSTJZSA-N	477.565	2.258	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCOCC2)cc1	19556001	RVFPFOWPCITSKA-QHCPKHFHSA-N	492.536	2.010	0	40	JEAB	
Cc1cccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)CC2)c1C	20041846	UXPTVTZILVWWNG-UHFFFAOYSA-N	457.596	2.428	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(F)cc1	20674779	PUYZVHGVWWLOOB-NHCUHLMSSA-N	454.502	2.363	0	40	JEAB	
O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)N1CCN(Cc2ccc(Cl)s2)CC1	21625606	PTDRLVNKISJKIK-CYBMUJFWSA-N	491.060	2.198	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)Oc2ccccc21	22514737	UENOSLPRHUPKIG-OAQYLSRUSA-N	493.607	2.417	0	40	JEAB	
CCCCn1c(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2cc(S(N)(=O)=O)ccc21	23968726	DLMVOOXPYRSGNF-UHFFFAOYSA-N	497.668	2.052	0	40	JEAB	
COc1cc2nc(CN3CCOCC3)n(CC(=O)Nc3cccc(C)c3)c(=O)c2cc1OC	26396787	PQAQLXDLIAIEBP-UHFFFAOYSA-N	452.511	2.193	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)NC)c3)CC2=O)cc1	32674889	MNSUBTOHLBRNJD-KRWDZBQOSA-N	472.567	2.068	0	40	JEAB	
O=C(CN1CCN(C(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(F)cc1	35380380	OKVNBPKRMGLANT-UHFFFAOYSA-N	498.580	2.430	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)Nc1ccc(N2CCOCC2)cc1	35414321	VNQLPTIGNXKPKE-UHFFFAOYSA-N	498.649	2.347	0	40	JEAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)nc12	48988899	PRUMYDWFHIVUBT-HNNXBMFYSA-N	496.955	2.408	0	40	JEAB	
CCOc1ccc2nc(NC(=O)CN3CCc4nc(N5CCCC5)[nH]c(=O)c4C3)sc2c1	57721422	QJEXRJQQBRBPHU-UHFFFAOYSA-N	454.556	2.375	0	40	JEAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)n1	96437987	ANTWLZRUDAYMAZ-KDURUIRLSA-N	485.566	2.398	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(COC(=O)[C@H]2[C@H]3CC[C@@H](C3)N2S(=O)(=O)c2ccccc2)c1	100816114	HKTRUPQQVPAJDW-BBTUJRGHSA-N	478.592	2.222	0	40	JEAB	
O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21)Nc1ccc2c(c1)OCO2	101165746	BVEAYDUQUSQYBE-IRXDYDNUSA-N	472.255	2.110	0	40	JEAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5C=C34)[C@@H]2C1=O)Nc1ccc(F)cc1	238937237	UPDRMJKKSURTCA-OZMLEBDFSA-N	457.508	2.323	0	40	JEAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCCOc1ccccc1	1889253744	NAXDNSCBYPBBFY-UHFFFAOYSA-N	486.572	2.249	0	40	JEAB	
O=C1NCCCNC(=O)C2(CC=CCCOc3ccccc31)CCN(C(=O)Cn1cccn1)CC2	2037844354	UEVXVFWRSZXBBA-UHFFFAOYSA-N	479.581	2.157	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1)N1CCCC1	922587	ZYWKFVDEWPGIJT-UHFFFAOYSA-N	453.561	2.121	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)NCCc3ccccc3)n2Cc2ccccc2F)n(C)c1=O	1087876	KXTWOUCGALDOEX-UHFFFAOYSA-N	481.553	2.072	0	40	JEAB	
COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(C)c(C)c1	1897111	GRZPLMIHPGETPC-JOCHJYFZSA-N	488.422	2.291	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)CSc2nnnn2-c2cc(C)ccc2C)cc1	2651188	CZTSZDJPLZTLPY-UHFFFAOYSA-N	455.496	2.340	0	40	JEAB	
CCNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC	6153639	UFECDHSUKVSSMY-CYBMUJFWSA-N	455.606	2.413	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	8790211	PFCVEHICCXMSED-WKVINZIJSA-N	481.936	2.476	0	40	JEAB	biogenic
CC1CCN(S(=O)(=O)c2ccc(N3C[C@H](C(=O)NCc4ccccn4)CC3=O)cc2)CC1	9095641	QJURZFAXJMKDND-GOSISDBHSA-N	456.568	2.172	0	40	JEAB	
O=C(CSc1nnc(COc2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1	9127621	DCJLBJVKGXQUEG-UHFFFAOYSA-N	492.554	2.413	0	40	JEAB	
CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccco1	9183996	OQKADWVFDHCLMN-XLIONFOSSA-N	479.624	2.235	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	9336176	AIMHRBJEXGKXIB-FQEVSTJZSA-N	471.897	2.149	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)C(=O)[C@@H]2C)cc1	9689744	BHPBIDPAJWPHAT-FXAWDEMLSA-N	455.536	2.372	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(C)c(C)c(C)n1	9689827	VYVDSLXJVAPVPZ-UHFFFAOYSA-N	466.585	2.162	0	40	JEAB	
CCOc1ccc(N(CC(=O)N2CCN(C=O)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1	10283765	ZBXVARBNFUPLDK-UHFFFAOYSA-N	465.959	2.235	0	40	JEAB	
O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N2CCCC2)cc1	11997604	HZIKMUAFRLDABT-FQEVSTJZSA-N	481.571	2.008	0	40	JEAB	
O=C(COc1ccc(Cl)cc1Cl)NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1	12163165	WNHZPDHMMGHGSD-UHFFFAOYSA-N	487.409	2.426	0	40	JEAB	
O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1cccnc1	12321287	YGQFKLATHCSIKI-OAHLLOKOSA-N	450.948	2.281	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncnc5c4cnn5C)CC3)cc2)cc1	12526007	UFTPUSLTBPYJSV-UHFFFAOYSA-N	491.577	2.435	0	40	JEAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(Cl)cc1	12848327	HLYGAWPTDJGMPY-CYBMUJFWSA-N	468.915	2.350	0	40	JEAB	
CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C1=O	12999571	YILJFTUUNNCECG-JOCHJYFZSA-N	458.540	2.123	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)NCCCN1CCOCC1)OCCO3	13556806	UFZQWVGHVNZOAK-UHFFFAOYSA-N	498.605	2.491	0	40	JEAB	
O=C(CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)NCc1ccccn1	13730504	HDBMZZUJYFNDOS-UHFFFAOYSA-N	462.554	2.056	0	40	JEAB	
COc1ccc(NC(=O)NCCC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1	14221015	CWLHXAZPFCLCDL-UHFFFAOYSA-N	480.974	2.393	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc2N1	14343773	SHAINLSBZWDGHH-KRWDZBQOSA-N	478.368	2.408	0	40	JEAB	
COc1ccc(OCCNC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2Cl)cc1	15858376	MRJCVLXIIGDLRV-CYBMUJFWSA-N	452.916	2.470	0	40	JEAB	
CC[C@@H](NC[C@@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)O	16839603	YGAXWDVMVNJVFG-VQIMIIECSA-N	456.948	2.358	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1	17051330	PSVRZWMFBUSMPT-IBGZPJMESA-N	467.595	2.462	0	40	JEAB	
O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	17711657	MOAAJTBOMPYKKV-JOCHJYFZSA-N	490.553	2.370	0	40	JEAB	
CCCNC(=O)CSc1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)s1	22094148	VZZSKMNGHDXRSR-GFCCVEGCSA-N	454.599	2.205	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(COC(=O)CCCNC(=O)c3ccc(F)cc3F)nnc12	22447239	XEZZWOSEMOAIQT-UHFFFAOYSA-N	455.421	2.113	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3nc4n(c3=O)CCCCC4)cc2)C1	23112657	XJJHAUXFTHLJGZ-IAGOWNOFSA-N	461.588	2.077	0	40	JEAB	
O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23872997	NDHCHJDPDSBBEY-GOSISDBHSA-N	477.608	2.222	0	40	JEAB	
Cc1cccc(C)c1OCCOC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	32947159	HTEMUISBVGHBRO-SFHVURJKSA-N	467.565	2.005	0	40	JEAB	
CSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	34850675	IITWFBWEFCVAAG-UHFFFAOYSA-N	463.581	2.125	0	40	JEAB	
O=C(C[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NC1CCN(Cc2ccccc2)CC1	36602129	HCQCFSGPACRXFK-HXUWFJFHSA-N	464.522	2.211	0	40	JEAB	
CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	101706275	BHTSHVJHWUBXDJ-PZSZWBGDSA-N	485.587	2.414	0	40	JEAB	
COc1ccc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1S(=O)(=O)N(C)C	222910123	WTPCPTXDDCNGMG-UHFFFAOYSA-N	461.569	2.253	0	40	JEAB	
CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	223184760	QZYUAAPPIVVXDC-NRFANRHFSA-N	463.575	2.183	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223408013	RDBMIUHMBNVABW-HXUWFJFHSA-N	494.589	2.001	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	224736496	PMTRILUXPZNRRQ-UHFFFAOYSA-N	471.623	2.377	0	40	JEAB	
COc1ccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(OC)cc3)n2)cc1	225559325	DFIGELSQBDLGAS-UHFFFAOYSA-N	460.512	2.033	0	40	JEAB	
C[C@]12C[C@@H](O)[C@@H](O)CN(C(=O)Cc3ccccc3C(=O)O)[C@@H]1CCCC(=O)N2Cc1ccccc1	257297673	RIJXDNWPJZBHSI-IDIXZGLXSA-N	480.561	2.221	0	40	JEAB	
O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCN1CCOCC1	408620227	LDGAWUYWERVNEY-UHFFFAOYSA-N	466.003	2.022	0	40	JEAB	
Cc1ccc(C2=NO[C@H](CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)C2)cc1C	1556329644	FKHTYFSLYAHZDB-QTEQDKRBSA-N	453.514	2.256	0	40	JEAB	
COc1ccccc1CNS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1	1342123	RFLDECPNCFNWGK-UHFFFAOYSA-N	490.559	2.381	0	40	JEAB	
O=C(c1ccccc1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1	3357284	KABCTVBLMBIYMN-UHFFFAOYSA-N	459.543	2.211	0	40	JEAB	
CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NS(=O)(=O)c5cccs5)CO[C@H]34)n2)cc1	5399461	OIBVCDMPGZTFGW-FMWKFLBASA-N	487.607	2.196	0	40	JEAB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1	8658497	JUXCTPWWJBDEEY-UHFFFAOYSA-N	450.561	2.156	0	40	JEAB	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](Oc2ccc3c4c(c(=O)oc3c2)CCCC4)[C@@H]1OC(C)=O	8951881	USDKAEDZRADIIA-GBAAUQCPSA-N	474.462	2.202	0	40	JEAB	biogenic
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)C1	9245021	OUXYAYDZHFVHCW-QGZVFWFLSA-N	451.508	2.265	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCCc1c[nH]c2ccccc12	9409536	FQCSQSFANFCVKF-SFHVURJKSA-N	482.606	2.432	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O	9635110	BWYLJBYAPAZVLO-VAWYXSNFSA-N	479.537	2.027	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC[C@@H]1CCCO1)n2CC	9670655	GTSXZSPUXZOVJU-HNNXBMFYSA-N	454.618	2.474	0	40	JEAB	
COc1cccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c1	9744282	CIPHGDPZDUSGSW-LJQANCHMSA-N	477.558	2.200	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nc(-c3cccs3)n[nH]2)c(N)n(Cc2ccccc2)c1=O	9877803	HKNSYLYHDWLADY-UHFFFAOYSA-N	468.564	2.482	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c(OC)c1	11858148	UXEQDURMDDZQQT-UHFFFAOYSA-N	454.526	2.188	0	40	JEAB	
Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1S(=O)(=O)N(C)C	12680561	VIYBRGDSVDVUFM-KRWDZBQOSA-N	471.535	2.273	0	40	JEAB	
O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1cccc(NS(=O)(=O)c2ccccc2)c1	12804303	LGQIXFHIVVWIAO-UHFFFAOYSA-N	486.527	2.489	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1C	12818199	RYDOHYSRWBUGCV-UHFFFAOYSA-N	490.582	2.350	0	40	JEAB	
CCc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1	13074170	HXKOGFAFSIVDDH-UHFFFAOYSA-N	460.552	2.322	0	40	JEAB	
O=C(CCn1c(=O)c2sccc2n(CC(=O)N2CCCCCC2)c1=O)NCc1cccs1	13592732	BFGCPHWPLARIHM-UHFFFAOYSA-N	474.608	2.395	0	40	JEAB	
COc1cccc(NC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1	13629703	CFAXDNJVNZRFAK-HNNXBMFYSA-N	463.531	2.378	0	40	JEAB	
CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	13713411	BKUCWBNLFHQLRM-OAQYLSRUSA-N	495.623	2.199	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O	14231178	SRPYRGCJWQBVBB-QFIPXVFZSA-N	481.490	2.446	0	40	JEAB	
CSCC[C@H](NC(=O)c1ccco1)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1	14847387	OXFJSVVPBBZZRW-IBGZPJMESA-N	458.584	2.350	0	40	JEAB	
COc1cccc(C(=O)NCCS(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1OC	15786543	FWUCPPLLDPKIPF-UHFFFAOYSA-N	467.975	2.239	0	40	JEAB	
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2	15957230	JZUUTNCIGMILIY-OMKFPNQOSA-N	451.866	2.500	0	40	JEAB	biogenic
C[C@@H](OC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	21128598	KBIQWKBTCTVZLQ-OLZOCXBDSA-N	499.467	2.276	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1	22275589	KXDQHTIAQCNMHQ-IFXJQAMLSA-N	485.595	2.452	0	40	JEAB	
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	100561609	LVLGVQQQVNFGMK-POBGKJHXSA-N	461.562	2.466	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@H]43)[C@@H]21	170612506	IPTGDWJZBSSHEZ-ZXNWUJGESA-N	486.571	2.393	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222517715	JXJMVBBUZYCFAG-HNNXBMFYSA-N	495.985	2.041	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223211499	FWQHTYGDCXXYGZ-IBGZPJMESA-N	495.573	2.162	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223397796	PJPJOUIRSYHJEB-QFIPXVFZSA-N	489.594	2.217	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c1	224468386	AWCWLXQEPPAPFP-UHFFFAOYSA-N	468.915	2.314	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)s1	225605376	HNTNONMXZGPCHF-GFCCVEGCSA-N	458.587	2.213	0	40	JEAB	
FC(F)(F)c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCCN2CCOCC2)n1	225905656	NMOZCIZKOFLNPI-UHFFFAOYSA-N	495.575	2.441	0	40	JEAB	
O=C(NCCCN1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	408593857	OQGVJGKUKRQPEH-HNNXBMFYSA-N	464.415	2.233	0	40	JEAB	
O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)N1CCOCC1	408673889	VYYMBQIIYVBPAA-YQORSWRPSA-N	481.346	2.244	0	40	JEAB	
O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CSC[C@H]1O	524731155	LOAZYIJBDDVONP-RPVQJOFSSA-N	455.488	2.342	0	40	JEAB	biogenic
CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)C3CCN(C(C)=O)CC3)CCO2)C1=O	643555836	DEURKFJBVCFTPG-HHHXNRCGSA-N	485.625	2.496	0	40	JEAB	
NC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)sc2c1CCCC2	2647309	FQFFMAODHWBWBY-QHCPKHFHSA-N	452.536	2.448	0	40	JEAB	
COc1cc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc(OC)c1OC	2723538	KKMSBRNSYMMORA-UHFFFAOYSA-N	462.484	2.265	0	40	JEAB	
COC(=O)CNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC4CCCC4)sc(=S)n3c2c1	2956577	SZHFECCYISEULC-UHFFFAOYSA-N	460.537	2.147	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)NC(=O)NC12CC3CC(CC(C3)C1)C2	8705006	NQHDEYGJYSRXPQ-HITZELJQSA-N	452.511	2.011	0	40	JEAB	
O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	9603610	TXICCRYPRPGBPA-OAQYLSRUSA-N	489.569	2.267	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1	12777478	GGOKVCCKRXHTEF-KRWDZBQOSA-N	466.003	2.402	0	40	JEAB	
O=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1	13000028	JHDRNODKUYOJID-UHFFFAOYSA-N	452.168	2.455	0	40	JEAB	
CCOc1ccc([C@@H](C(=O)NCCOC)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1	13509231	BHGPRRJGOLOSGK-BWKNWUBXSA-N	495.580	2.342	0	40	JEAB	
CC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(N(C)C)cc4)c(-c4ccccc4)cn23)n(C)c1=O	13723603	LYWNFHANRLDEDW-UHFFFAOYSA-N	456.506	2.461	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccncc1	13729932	FHWBJHKOLWPFJD-UHFFFAOYSA-N	450.948	2.281	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NCC(=O)Nc1ccc2c(c1)OCCO2	15127653	QAQMZJSKICDQKK-UHFFFAOYSA-N	491.566	2.317	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	16012786	REEZZPMNYMBZSP-VGHKVXAASA-N	487.343	2.098	0	40	JEAB	
Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1	20040024	NEVXZCJNXBMKIV-MRXNPFEDSA-N	489.579	2.379	0	40	JEAB	
COc1ccc(OC)c(CN(CCN2CCOCC2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1	20502337	ZFMQUHRCMBHXNB-UHFFFAOYSA-N	477.583	2.185	0	40	JEAB	
Cc1cccc(NC(=O)CN2CCN([C@H](C(=O)N3CCOCC3)c3ccccc3)CC2)c1C	22921617	URJIFMPHWIMAID-VWLOTQADSA-N	450.583	2.460	0	40	JEAB	
COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)NCCCN1CCOCC1	24601646	ZGUIRXGBBPLDJN-UHFFFAOYSA-N	453.605	2.148	0	40	JEAB	
O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)C1	31772958	KCMJDIZLTSMVBZ-MRXNPFEDSA-N	494.410	2.211	0	40	JEAB	
CCOCCCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	33939935	DBYRJUVDNRHPKZ-OABRTZKXSA-N	475.630	2.173	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN2CCC(COCc3cc(OC)cc(OC)c3)CC2)CC1	77191418	HVDPSTUZIVADFP-UHFFFAOYSA-N	463.575	2.233	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2c1	100792739	PZZBPKXEDYSWOH-ISQRANHSSA-N	478.505	2.378	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	102636325	KLJHGYYTJRIGKN-RTBURBONSA-N	459.568	2.449	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCOC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113938064	RMSDORKTYZKIIM-UHFFFAOYSA-N	452.529	2.060	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222709057	SMETWZVXDKGHIL-GFCCVEGCSA-N	484.361	2.301	0	40	JEAB	
COc1cccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)n2)c1	223248796	ODARSLFBNYSEGD-UHFFFAOYSA-N	466.545	2.402	0	40	JEAB	
C[C@@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224474445	MHBLNSOIPCHWLT-MRXNPFEDSA-N	468.959	2.323	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)s1	225686378	ZWEXRRRAWLQTMG-UHFFFAOYSA-N	458.587	2.331	0	40	JEAB	
CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	245240831	UALBMALJKYZROX-ZWRJDUBHSA-N	473.366	2.234	0	40	JEAB	
Cc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCCN2CCOCC2)CC1=O	408614571	DTDMFFKWQATKDK-IBGZPJMESA-N	450.539	2.049	0	40	JEAB	
COc1ccc(/C=C/C(=O)NCc2c3c(c(OC)c4c2OCO4)C(=O)N(C)CC3)cc1OC	604404264	ANSWPAMSKGALBD-SOFGYWHQSA-N	454.479	2.399	0	40	JEAB	biogenic
CN(CCC[C@H]1C(=O)N(C)CCCCc2ccccc2OCC(=O)N1C)C(=O)CCc1ccnn1C	643560359	RLNVVSQSNQGQEU-QHCPKHFHSA-N	497.640	2.292	0	40	JEAB	
C[C@]1(c2cccc(CNC(=O)[C@H]3CC(=O)N(c4ccccc4Br)C3)c2)NC(=O)NC1=O	1115942667	DHPOXKJCSFNPHU-RCDICMHDSA-N	485.338	2.173	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(C(=O)c1cccnc1)CC2	1549167263	NCFSTFLTDGJRGD-JOCHJYFZSA-N	462.550	2.219	0	40	JEAB	
C[C@H]1CCCC[C@@H]1n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1	3359089	DOLXLUJRDMTXBB-ZFWWWQNUSA-N	469.571	2.046	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	4388436	OHCILMZKVZAIAZ-PGRDOPGGSA-N	495.573	2.046	0	40	JEAB	
O=C(NC[C@H](C[C@H](NC(=O)c1ccccc1)C(=O)O)NC(=O)c1ccccc1)c1ccccc1	5395508	GTZIGGKYGDPXNV-VXKWHMMOSA-N	459.502	2.488	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	6461691	CIXLUPYDMDOVFM-VLOXRPPESA-N	478.526	2.342	0	40	JEAB	
COc1ccc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1NS(=O)(=O)c1ccc(F)cc1	8725674	ZTRQTNOVLJRPBE-UHFFFAOYSA-N	498.492	2.277	0	40	JEAB	
C[C@@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1CCc2ccccc21	9093326	HDRFCOIXPBCBKB-MRXNPFEDSA-N	484.578	2.277	0	40	JEAB	
COC[C@@H](C)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1=O	9197048	MJOBLOXWQQFJDG-IEBWSBKVSA-N	459.568	2.030	0	40	JEAB	
COCCn1c(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)nc2ccccc21	9492577	QVFHQQLYFXSLDB-JOCHJYFZSA-N	453.524	2.273	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NC3CCCC3)nc(-c3ccccc3Cl)nc2n(C)c1=O	9517528	LFANQFQRIHSDTE-UHFFFAOYSA-N	459.959	2.499	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1C(=O)N1CCOCC1	9526114	WFGHQEGRLCSDDZ-UHFFFAOYSA-N	499.545	2.491	0	40	JEAB	
CSCC[C@@H](C(=O)OCC(=O)NC(=O)NC1CCCCC1)N1C(=O)c2ccccc2C1=O	9562032	QTCLJZKHIGRMCS-KRWDZBQOSA-N	461.540	2.106	0	40	JEAB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O	9911454	KHXZLTSEGNIPDE-JOCHJYFZSA-N	461.515	2.204	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	11123312	NQKAKIYBCRYXIR-UHFFFAOYSA-N	457.961	2.027	0	40	JEAB	
O=C(COC(=O)CN1CCCCCC1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	11385238	OHJPVDVBBJTJTQ-UHFFFAOYSA-N	457.449	2.426	0	40	JEAB	
COc1ccc(Cl)cc1C(=O)NCCCS(=O)(=O)N1CCN(c2ccccn2)CC1	12163819	PXYUIXVQYDGUOC-UHFFFAOYSA-N	452.964	2.016	0	40	JEAB	
COc1cc(C(=O)NCCNC(=O)c2nc(-c3ccc(Br)o3)no2)cc(OC)c1OC	12418556	NOVVFBDJNLBQNG-UHFFFAOYSA-N	495.286	2.278	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)/N=c1/sc2ccccc2n1C	12529771	OKQADRGNZMAMCZ-XJUMHSELSA-N	461.565	2.441	0	40	JEAB	
Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c2ccccc21	12772834	GHVBVMDTGXKRMT-UHFFFAOYSA-N	483.377	2.180	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1	12999897	VSIACYUKAAGMHZ-INIZCTEOSA-N	473.551	2.480	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)cc1	13005045	MASBIWFHLYZSBE-RUZDIDTESA-N	498.605	2.110	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)ccc21	13164881	FQTUUMDEOVTWOM-QFIPXVFZSA-N	473.576	2.427	0	40	JEAB	
CCCCN(C(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1c(N)n(CCCC)c(=O)[nH]c1=O	14623940	BGBNZSRBYPTTQL-UHFFFAOYSA-N	499.593	2.414	0	40	JEAB	
Cc1ccc(Cl)cc1N1CCN([C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	14920942	UIFHJMHOYLYXQJ-QGZVFWFLSA-N	465.019	2.165	0	40	JEAB	
COc1cc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc(OC)c1OC	16732984	RHBBSZZYDIFCCM-WQRHYEAKSA-N	453.476	2.317	0	40	JEAB	
Cc1ccc2c(COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c3ccccc3)cc(=O)oc2c1	18630308	ASUPENGREOABMZ-IBGZPJMESA-N	457.504	2.378	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O	20757468	GAMXDHAMYUEFIM-JLFWUPFSSA-N	472.545	2.394	0	40	JEAB	biogenic
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1ccc(OC)cc1OC	21763197	MJXOCJUGFIDJGZ-UHFFFAOYSA-N	475.494	2.323	0	40	JEAB	
CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1	22793191	VCEZQIQQZILEGH-VWLOTQADSA-N	466.582	2.242	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1	22909109	FUOJDNQSPVTFMN-UHFFFAOYSA-N	485.610	2.144	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccccc3I)CC2)C1	22932325	IWDHOXGNIVXWGD-CALCHBBNSA-N	498.409	2.352	0	40	JEAB	
O=C(c1nn(-c2ccccc2)c2c1CCC2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	32869157	TZOJQKIJLSREAI-QHCPKHFHSA-N	458.518	2.485	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCN(C[C@H]2CCCO2)CC1	33028366	ARBCOWYRFCGLKH-DNVCBOLYSA-N	494.054	2.202	0	40	JEAB	
Cn1nc(C(=O)N2CCOCC2)cc1C(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1	36612417	PGNCOPMCMGGVSK-UHFFFAOYSA-N	466.369	2.157	0	40	JEAB	
Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N3CCN(C(=O)c4ccccc4OC(F)F)CC3)c(C)c12	40086862	FFMKWXKDLGKSKR-UHFFFAOYSA-N	487.507	2.397	0	40	JEAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)NC3=NS(=O)(=O)c4ccccc43)c2)C1	40157178	HGDFDIHYDXUPOO-GJZGRUSLSA-N	461.565	2.232	0	40	JEAB	
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](N)Cc1ccccc1)N1CCCNC1=O	40434000	PSXHIAOZPOGORP-NDBXHCKUSA-N	466.626	2.475	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)c2)CC1	95947941	GVFPDJMCNRHLEM-UHFFFAOYSA-N	499.662	2.190	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	216463827	PYFZIZGPIVAHAA-OAHLLOKOSA-N	459.524	2.378	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223045043	MKVQGDPMBAVKNS-FQEVSTJZSA-N	489.594	2.433	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccccc1CN1CCOCC1	223224022	DAUJKOQWLMPDKA-UHFFFAOYSA-N	475.611	2.027	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)s1	223640817	PIUIZIVKKBDIOS-UHFFFAOYSA-N	458.587	2.297	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1	408667983	UJGZTKVYKQMVLW-GOSISDBHSA-N	465.462	2.216	0	40	JEAB	
NC(=O)[C@@H]1c2ccccc2CCN1C(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl	593948909	TUFOLOZTOKHDHA-KRWDZBQOSA-N	456.351	2.273	0	40	JEAB	
CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3246802	NPVFMPSILSIAPC-UHFFFAOYSA-N	460.552	2.302	0	40	JEAB	
C[C@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C[C@@H]2CCCO2)C1	6283268	MBAZTGAUPXLYDG-YHEJKZAPSA-N	466.542	2.286	0	40	JEAB	
O=C(CN1C(=O)CC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	8727482	AEZKYAOCAPSJIX-UHFFFAOYSA-N	487.622	2.108	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	9189948	YKAMVSIMXPPYMV-VWLOTQADSA-N	461.449	2.391	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c(=O)n(C)c1=O	9634528	VYDPEBPQPPLKLZ-ZHACJKMWSA-N	491.529	2.020	0	40	JEAB	
CN(C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F)[C@H]1CCS(=O)(=O)C1	9662756	DGJYYDYGBFROLH-HNNXBMFYSA-N	461.544	2.206	0	40	JEAB	
O=C(Cn1nnc2ccccc2c1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	9715298	ZQFULDFCWMKSTD-UHFFFAOYSA-N	461.931	2.258	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)CC2)cc1	11002448	OOWSCCLLHDDSCJ-LJQANCHMSA-N	471.579	2.422	0	40	JEAB	
CC(C)CN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)[C@H]1CCS(=O)(=O)C1	11124585	SCZBYQZLJKLBAA-ZDUSSCGKSA-N	469.654	2.248	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C	12508158	GEARQWAUDQDYSU-UHFFFAOYSA-N	463.581	2.489	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccc4c(c3)OCCO4)CC2)cc1	12532308	OSJVVDAOVJUCNG-UHFFFAOYSA-N	468.535	2.303	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2cn3cc(Cl)ccc3n2)cc1	12559637	PIJIMEGDIGIXIL-UHFFFAOYSA-N	450.904	2.358	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O	12630663	CWBCWQIQLOFNIY-LVJXIGIWSA-N	454.552	2.029	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1	12799348	WXQBDXJTLOQXIB-INIZCTEOSA-N	455.552	2.306	0	40	JEAB	
CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1	14158180	IPHLQOYXRSCXIW-HSZRJFAPSA-N	472.567	2.295	0	40	JEAB	
CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2)c1=O	16840192	ZSIQUHVDFMZSHT-UHFFFAOYSA-N	450.539	2.175	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)CC1	19937854	JXLYHDUCSFHPSA-UHFFFAOYSA-N	461.540	2.191	0	40	JEAB	
Cc1cnc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)s1	20416441	KDFJGDNWURRCSF-UHFFFAOYSA-N	470.577	2.416	0	40	JEAB	
COc1ccc(OC)c([C@@H](c2nnnn2CCc2ccc(OC)c(OC)c2)N2CCN(C)CC2)c1	22930020	IGZXSSJWCGNAEG-DEOSSOPVSA-N	482.585	2.287	0	40	JEAB	
COc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)cc1	23819525	KYLHECCTYVHDQJ-PSLXWICFSA-N	455.467	2.041	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1ccc2c(c1)OCO2	33529219	LIWUJOCBJAOAPR-UHFFFAOYSA-N	474.276	2.425	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)CC1	36033942	IUCIEIGJCOUASQ-UHFFFAOYSA-N	467.501	2.042	0	40	JEAB	
CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N2CCc3cc(OC)c(OC)cc3C2)cc1	36601569	HDFOCSKQRWDCLZ-OFNKIYASSA-N	479.620	2.264	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(-n3cc(-c4cnn(Cc5ccccc5)c4)cn3)nc2)CC1	49597264	SLYCQYXTZDFZDY-UHFFFAOYSA-N	463.567	2.115	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1OC	58232096	ZALFOJADDZPBLY-UHFFFAOYSA-N	460.508	2.318	0	40	JEAB	
C[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1nnc(Cc2ccccc2)s1	61718824	UVJLRHFUJPTVHV-INIZCTEOSA-N	451.556	2.383	0	40	JEAB	
C[C@@H](CNC(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1	89901035	PPMLZXDJUSEYGY-SFHVURJKSA-N	457.541	2.237	0	40	JEAB	
CCOC(=O)/C=c1/s/c(=C\c2ccccc2OC(F)F)c(=O)n1CC(=O)Nc1ccccc1	96400375	OSGYZRWBPBLVHB-KCAJXKFRSA-N	474.485	2.322	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc2c1CC[C@H](C)C2	108874217	KJPJQVBIBXQECH-BFHYXJOUSA-N	476.551	2.316	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222844608	JYKXOLGOWOYPDY-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223787860	LOUGAFAMUSDHMY-OAHLLOKOSA-N	453.511	2.284	0	40	JEAB	
O=C1CCCN1CCC(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1	257328825	XHFYNQDRYXYYKI-RUZDIDTESA-N	475.561	2.075	0	40	JEAB	
O=C(C[C@H]1CN(C(=O)c2cc[nH]n2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1	257334761	YHHCZLOTFRSTLH-KXBFYZLASA-N	477.359	2.331	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O	408614470	COTNRMYPNNSVMS-CYBMUJFWSA-N	466.512	2.292	0	40	JEAB	
O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCN1CCOCC1	408621568	OSBKCAOVPBOOSL-UHFFFAOYSA-N	496.427	2.088	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1	408689506	SASLEFBWCAYYHK-UHFFFAOYSA-N	480.458	2.229	0	40	JEAB	
CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1	408693098	HDCUGHYEUVYQRV-MRXNPFEDSA-N	475.567	2.497	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(F)ccc4F)C3)CC2)c1	585281739	ACNAYFPHTWSHFJ-ZCYQVOJMSA-N	478.536	2.181	0	40	JEAB	
CCN1CCN(CC(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)CC1	643561398	JFJHWVXTBAEZKG-MHZLTWQESA-N	470.658	2.497	0	40	JEAB	
COc1ccc(OC)c([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)c1	1018798	DIIXAPGWEDKCKR-SFHVURJKSA-N	453.542	2.186	0	40	JEAB	
Cc1cccc(-c2nc(SCC(=O)Nc3cc(C)on3)c3c(=O)n(C)c(=O)n(C)c3n2)c1	8598802	IYRFOKKXQOLOMR-UHFFFAOYSA-N	452.496	2.030	0	40	JEAB	
O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9284139	NWUOCVOMZUOSJB-UHFFFAOYSA-N	451.932	2.120	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3cnn(Cc4ccccc4)c3)CC2)cc1	9385901	VFYFAOSLFZKLQM-UHFFFAOYSA-N	481.622	2.205	0	40	JEAB	
Cc1ccccc1-c1nnc(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)n1C	9466693	NMNUQSODASVXAI-JOCHJYFZSA-N	450.524	2.381	0	40	JEAB	
Cc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	9517509	FVQNGMCROLPHTN-UHFFFAOYSA-N	475.574	2.454	0	40	JEAB	
COc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cn1	9736039	XHVWXRSXSFLNHE-UHFFFAOYSA-N	458.462	2.325	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2cccc(Cl)c2)cc1	9806566	YKJITPGLFAFWCZ-INIZCTEOSA-N	451.932	2.257	0	40	JEAB	
CCOC(=O)C1=C(CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)NC(=O)N[C@H]1C	12679748	RWSOOCRLVGPTTD-NSHDSACASA-N	471.564	2.449	0	40	JEAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(Cc3ccco3)C3=CCCCC3)CC2)cc1	12918966	VFLNXGWEAAGAPG-UHFFFAOYSA-N	486.594	2.172	0	40	JEAB	
CC(C)Cn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O	13004183	UJQHDNNRXGOBTF-AWEZNQCLSA-N	458.005	2.444	0	40	JEAB	
O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1	13028439	PLPQWFMDCVNSMY-VCHYOVAHSA-N	457.552	2.277	0	40	JEAB	
CCCC1(CCC)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)C1=O	13073219	WNNXVJLNRXEBRU-UHFFFAOYSA-N	466.604	2.240	0	40	JEAB	
CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(F)cc1)S(C)(=O)=O	13715812	ZPHLLIDZOGJCBG-FQEVSTJZSA-N	463.531	2.481	0	40	JEAB	
COC(=O)c1ccc(CSc2nnc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)s2)cc1	16685330	UYTOKUXABQUAPU-UHFFFAOYSA-N	475.552	2.420	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)n1	20483153	PSEOKTARBLPWMJ-UHFFFAOYSA-N	493.542	2.130	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	22069614	BKPUOEWBPXZFPP-QHCPKHFHSA-N	486.594	2.362	0	40	JEAB	
CCn1c(CN2CCN(c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	23955711	WMMDINAAZRYPOO-UHFFFAOYSA-N	469.611	2.399	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)N2CCCCCC2)CC1)Nc1ccccc1Br	36412976	DQTFRZBDPOMDEL-UHFFFAOYSA-N	459.410	2.126	0	40	JEAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3cc(C)ccc3C)nc12	48988909	NWVOVZOOHORDQD-SFHVURJKSA-N	490.564	2.371	0	40	JEAB	
Cc1cccc(N2CCN(CCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC2)c1	59876456	WUZSFVQKNUCVNB-FUDKSRODSA-N	459.660	2.349	0	40	JEAB	
CCCOc1ccc(/C=c2/s/c(=C\C(=O)OCC)n(CC(=O)N3CCC(C)CC3)c2=O)cc1	96794297	UDFIQPGHKGUUQT-DDACHCBRSA-N	472.607	2.130	0	40	JEAB	
CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@H]2C(=O)N(CC)C(=O)[C@H]21	100420523	QIDVKKCVGKUXFR-UPUUWEMXSA-N	452.507	2.211	0	40	JEAB	
CCC(=O)O[Sn](C)(C)O[Sn](C)(C)OC(=O)CC	196000186	KCZJKRRLVWBUEJ-UHFFFAOYSA-L	459.703	2.313	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224796283	KVRCYRKVOVCNSH-HNNXBMFYSA-N	477.970	2.428	0	40	JEAB	
COC(=O)c1ccc(OC)c(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)c1	225604959	WFKLCDQYBPNRTA-UHFFFAOYSA-N	450.513	2.312	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CCCn3cccn3)CC[C@@H]2Oc2ccc(F)cc2)CC1	257219459	DGVRNBMJNSKTIJ-REWPJTCUSA-N	471.577	2.263	0	40	JEAB	
COc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	408622864	WMHTVUYNVXRVAZ-UHFFFAOYSA-N	491.610	2.046	0	40	JEAB	
Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc2)n1	2618182	OYSURBJIMLXMDW-UHFFFAOYSA-N	482.562	2.407	0	40	JEAB	
O=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1	3315105	WWFFNVGJSHGKFW-SUMWQHHRSA-N	459.854	2.168	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1	3412925	TVRWZUWQSRUFSV-UHFFFAOYSA-N	486.015	2.135	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3nccs3)C(C)C)CC2)cc1	9130607	VXBDESHAUQBATC-SFHVURJKSA-N	480.612	2.332	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](C)C(=O)NCc2nc(-c3ccccc3)no2)c(=O)c2cc3c(cc21)OCO3	9183729	NTASWNAFOCXNJF-AWEZNQCLSA-N	489.488	2.235	0	40	JEAB	
CCn1c(SCC(=O)NC(=O)c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9465846	ADCQZQBCZFWYQL-UHFFFAOYSA-N	494.620	2.187	0	40	JEAB	
O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)Nc1nnc(-c2ccccc2)o1	9466029	VFAMXOZKMMSIRX-INIZCTEOSA-N	474.470	2.211	0	40	JEAB	
CCOc1ccc(NC(=O)c2ccccc2N2CCCC2=O)cc1S(=O)(=O)N1CCOCC1	9498046	UDKOPPCRQRRUBL-UHFFFAOYSA-N	473.551	2.485	0	40	JEAB	
CCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9634182	YSUBUQBHDCGFPY-UHFFFAOYSA-N	489.532	2.177	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1C	9963902	XBHRRNGEOCXTEK-UHFFFAOYSA-N	473.551	2.378	0	40	JEAB	
CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(C(=O)OC)Nc3nnnn32)ccc1O	10232257	FXYUJVNTKUNGTE-GOSISDBHSA-N	466.410	2.011	0	40	JEAB	
COC(=O)C1=C(CS(=O)(=O)c2cc(Cl)ccc2OC)NC(=O)N[C@H]1c1ccc(O)c(OC)c1	10273628	NVQFHUCJECMFOQ-IBGZPJMESA-N	496.925	2.318	0	40	JEAB	
O=C(OCc1cc(=O)n2ccsc2n1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	11052906	GBPFELRSEYFRBH-UHFFFAOYSA-N	479.444	2.172	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)N(CCc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1	12472564	CEIHLHKDEPHSQC-OAHLLOKOSA-N	481.578	2.223	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)cc2)C1	12539542	DFBWUCSXVMECBH-CALCHBBNSA-N	485.562	2.495	0	40	JEAB	
CCOC(=O)CNC(=S)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)CC1	12859877	DWSLNMVQVRTESU-UHFFFAOYSA-N	470.382	2.099	0	40	JEAB	
Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	13116200	IOVFLKSKYLLVGZ-UHFFFAOYSA-N	493.636	2.219	0	40	JEAB	
CCOC(=O)[C@H]1SC(=S)N(Nc2cc(C)nc(N[C@@H](O)C(Cl)(Cl)Cl)n2)C1=N	13739448	QOOGCBNODCJGQS-XVKPBYJWSA-N	473.795	2.455	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)C(=O)Nc1ccc(C(N)=O)cc1	14197294	BMFYMPBKGFQBHP-CYBMUJFWSA-N	495.504	2.035	0	40	JEAB	
CNC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1	19077289	XLUDCJSYQVJTIJ-UHFFFAOYSA-N	459.553	2.090	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](NC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1	19890275	HDCQKNAFXGODBQ-HXUWFJFHSA-N	451.527	2.161	0	40	JEAB	
Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1	19941140	FYYRYSOANYTKCH-UUWRZZSWSA-N	487.578	2.359	0	40	JEAB	
CCCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1	19973370	IYDJWXARYBWKNH-HXUWFJFHSA-N	453.547	2.115	0	40	JEAB	
NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1	21455601	RWTYYVOOPLZVCT-UHFFFAOYSA-N	487.607	2.010	0	40	JEAB	
CN1CCN(CCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)CC1	22829907	YTIPTNLVYFAVLW-UHFFFAOYSA-N	462.591	2.159	0	40	JEAB	
COc1ccc(OC)c(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Br)c1	23026877	FUXANMOLUNZQPR-UHFFFAOYSA-N	458.286	2.153	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(F)c(F)c1	23230837	SJLLHQHQNHNQBZ-UHFFFAOYSA-N	466.437	2.340	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1	23417116	PLEPBSYNRCAKAQ-UHFFFAOYSA-N	467.408	2.018	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)CC1	25170136	XZFVFDYEMRHBIC-ZDUSSCGKSA-N	494.433	2.401	0	40	JEAB	
O=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)C1CCN(c2ccc3nnnn3n2)CC1	25756984	BBHIZSZBHYICRQ-UHFFFAOYSA-N	476.520	2.498	0	40	JEAB	
CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1	32966974	RMTGDAYAEOMBBD-LADGPHEKSA-N	451.567	2.373	0	40	JEAB	
CC[C@@H](C)NC(=O)CSc1nnc2n(CCC(=O)NCC(C)C)c(=O)c3ccccc3n12	33292099	QJTQNKKLWOTPPC-OAHLLOKOSA-N	458.588	2.213	0	40	JEAB	
CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	34795574	PKNYRMUPDPZPDJ-OAHLLOKOSA-N	476.584	2.266	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC[C@@H]1COc2ccccc2O1	35355290	AKURGQXDOLDNGV-OAQYLSRUSA-N	481.574	2.102	0	40	JEAB	
CSCC[C@@H](NC(=O)COc1ccc2c(c1)CCC(=O)N2)C(=O)Nc1ccc2oc(=O)[nH]c2c1	69537138	KAQUDNCTSTUMGV-QGZVFWFLSA-N	484.534	2.261	0	40	JEAB	
Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccnc(Cl)c3)cc2)[C@H]1CO	72321510	VHXAHZKUTROMBU-DYESRHJHSA-N	455.902	2.182	0	40	JEAB	biogenic,in-vitro
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1C)CC(O)=N2	72403238	IQAVIAUJQDZXTH-ZIAGYGMSSA-N	481.542	2.144	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223449367	MOFWAOAGZFIAIQ-NRFANRHFSA-N	461.584	2.178	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223796012	DNPDBUXSWYVWKE-INIZCTEOSA-N	477.558	2.348	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1	224029145	UYVKAWSQEBZHMT-UHFFFAOYSA-N	456.571	2.230	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1	226044138	SFMBWRIJMTVZMN-UHFFFAOYSA-N	466.556	2.390	0	40	JEAB	
CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@H](O)[C@@H](n3cnc4c(N)ncnc43)CC2)CC1	257209952	BSNIGXOGHQAHEE-PMACEKPBSA-N	481.576	2.027	0	40	JEAB	
COc1ccc(N(CC(=O)NCCCO)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl	408590096	JCZAEZOBYDIQHW-UHFFFAOYSA-N	456.948	2.360	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c1	408606927	PJSARSLFJCHDPZ-UHFFFAOYSA-N	470.931	2.396	0	40	JEAB	
CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1	408659953	UAYHYGPIHFHZMD-CQSZACIVSA-N	459.886	2.414	0	40	JEAB	
COc1ccc(CN(C)[C@H]2CN(Cc3ccc(OCCN4CCOCC4)c(OC)c3)C[C@@H]2O)cc1	585270856	BZAAWDHUAJPZPF-DQEYMECFSA-N	485.625	2.092	0	40	JEAB	
Cc1cn([C@@H]2C[C@@H](OC(=O)c3ccccc3)[C@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O	2558626	SNKWLBSAKXIYKF-AABGKKOBSA-N	450.447	2.215	0	40	JEAB	biogenic
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(/C=C/C(=O)O)cc(OC)c1OC	6260511	YCZWQSJSMKZIOH-VOTSOKGWSA-N	481.479	2.406	0	40	JEAB	
COc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1S(N)(=O)=O	9130829	WXBZOAACFOJURY-UHFFFAOYSA-N	478.552	2.076	0	40	JEAB	
Cc1cc(NC(=O)CSc2nc(-c3cccc(Cl)c3)nc3c2c(=O)n(C)c(=O)n3C)no1	9517523	VNYOGBXWNPDVNZ-UHFFFAOYSA-N	472.914	2.375	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1Cl	9974694	XMOHSQQGQYSOSB-CYBMUJFWSA-N	487.987	2.035	0	40	JEAB	
O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	10214710	GBLMNDDLVKBJTR-UHFFFAOYSA-N	477.602	2.381	0	40	JEAB	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1	12534674	FJGCTDGSYVKJJZ-UHFFFAOYSA-N	496.593	2.408	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)NC(CC)(CC)C2=O)sc(C)c1C	13038139	HAFLGJXWFZPZQC-UHFFFAOYSA-N	453.517	2.134	0	40	JEAB	
O=C(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NCCCc1ccccc1	13624997	GMEDRBRDZHCMEG-HXUWFJFHSA-N	475.586	2.482	0	40	JEAB	
Cc1cc(CSc2ccccc2C(=O)O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)no1	15516990	PZQZSYFNVUEFEH-ZBFHGGJFSA-N	452.554	2.466	0	40	JEAB	
Cc1cccc(NC(=O)CSCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1	18081941	ZFSMBVSRNOQBMY-UHFFFAOYSA-N	465.572	2.339	0	40	JEAB	
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)CC1	19867704	DHQWWXLLAKZOQA-UHFFFAOYSA-N	456.568	2.366	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	20031987	DVSLVTWCMVURGH-FQEVSTJZSA-N	491.635	2.188	0	40	JEAB	
COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCN4CCOCC4)c(=S)[nH]c3c2c1	20331439	IUCDUSXRODXESO-UHFFFAOYSA-N	459.572	2.168	0	40	JEAB	
Cn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21	23108491	DKSIHSNOTHPTDH-UHFFFAOYSA-N	469.545	2.355	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCc2ccc(Br)s2)c1	25471711	UTYPEGBOMDOIBB-UHFFFAOYSA-N	462.391	2.019	0	40	JEAB	
COC(=O)C[C@H](NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(OC)c(OC)c1	30498830	XLKDJUXXPSTFIC-SFHVURJKSA-N	462.524	2.413	0	40	JEAB	
Cc1nc2c(C(=O)N3CCC(C(N)=O)CC3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1	32616531	NJUFLWFUENDNCY-GOSISDBHSA-N	481.578	2.104	0	40	JEAB	
C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12	32724115	HHKYYIYWRLBAAM-JZBBYPHDSA-N	463.538	2.346	0	40	JEAB	
C[C@@H](C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O	32910211	AXCHICRAFNWLEL-JKSUJKDBSA-N	451.479	2.078	0	40	JEAB	
Cc1c(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2N)c(=O)n(-c2ccccc2)n1C	32950290	ASFUTFHKIPHVSM-GOSISDBHSA-N	493.549	2.033	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2CC)CC(=O)N3)CC1	38828261	IKPLXJNRGNZIDL-INIZCTEOSA-N	467.526	2.176	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2cn3ccccc3n2)CC1	39978323	HCFASGIVUZHUPN-UHFFFAOYSA-N	457.508	2.265	0	40	JEAB	
C[C@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)NC(=O)NC1CCCCC1	49611709	VLANFVBLNKZHRW-AWEZNQCLSA-N	451.545	2.308	0	40	JEAB	
NC(=O)N1CCCN(C(=O)c2cc(Br)ccc2I)CC1	72079486	BETQDPHWAFCCQP-UHFFFAOYSA-N	452.090	2.280	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223431881	ULDAPZPCVHAHFK-OAQYLSRUSA-N	477.583	2.023	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223628675	LHQOEYBKIBFBCN-SFHVURJKSA-N	478.590	2.300	0	40	JEAB	
COc1ccc(CNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1OC	224323814	KJBAZQZEVJBYPZ-UHFFFAOYSA-N	466.581	2.377	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccco5)[C@H]34)[C@H]2C1=O	245227650	LPGFHJNTNQBCKA-UNKPUZSLSA-N	460.533	2.368	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(=O)NC(C)C	408612847	ZFPIWYFKHUGMKU-UHFFFAOYSA-N	459.568	2.368	0	40	JEAB	
O[C@@]1(COc2ccc(F)cc2)COCCN(Cc2cccc(OCCN3CCOCC3)c2)C1	585282197	ZIKGKYPUFVRWQF-RUZDIDTESA-N	460.546	2.179	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1ccccc1)C2	1549167652	QVUUTZPDQCPXSD-HSZRJFAPSA-N	460.578	2.303	0	40	JEAB	
CC(C)CS(=O)(=O)N[C@H]1CO[C@@]2(CCCN(c3ncccc3C(=O)N3CCCC3)C2)C1	2056225097	BVLQDUCZWBZAOW-GCJKJVERSA-N	450.605	2.021	0	40	JEAB	
O=c1[nH]c(=O)n(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1N(CCO)CCO	4975108	QYJJAIWALFUFTN-UHFFFAOYSA-N	457.530	2.168	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1	9306184	GSSGTDDNTMKDFR-SFHVURJKSA-N	455.540	2.326	0	40	JEAB	
Cc1ccccc1-n1ccnc1SCC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	9378353	KQKQVMZVXXVLMP-UHFFFAOYSA-N	460.537	2.102	0	40	JEAB	
COc1ccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1	9744029	PDEZFQFIOFYITG-IBGZPJMESA-N	477.558	2.200	0	40	JEAB	
O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCCc1c[nH]c2ccccc12	9789108	FDEROISJPVSKGH-UHFFFAOYSA-N	458.559	2.362	0	40	JEAB	
COc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)cc1	11665824	MKUSGHQBEDDTNX-UHFFFAOYSA-N	459.510	2.255	0	40	JEAB	
Cc1nn(C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12772432	OAXYOGQGSGJZGJ-UHFFFAOYSA-N	469.405	2.265	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc1OC	12893857	YZYGCHOQBUCODP-YCUIJWHHSA-N	478.501	2.078	0	40	JEAB	
O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	12899430	KJJIASCNPAWZFQ-NRFANRHFSA-N	472.542	2.486	0	40	JEAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)c(OC)c1	13085371	XJUAWBSSZWJBAZ-JOCHJYFZSA-N	459.587	2.439	0	40	JEAB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O	13121525	WGVVPNJLFUXCAT-QFIPXVFZSA-N	458.515	2.029	0	40	JEAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1	13128105	XBBNGIHPQLSWSC-UHFFFAOYSA-N	477.550	2.445	0	40	JEAB	
CC[C@@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(OC)cc1)C1CCCC1	13502990	CBSDHPSXHLGUSI-NRFANRHFSA-N	477.583	2.433	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccn2)cc1OC	20005231	MXSYBGUVXCSOQK-HXUWFJFHSA-N	455.536	2.305	0	40	JEAB	
Cc1cc(=O)n2nc(CN3CCN(CC(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)sc2n1	20962120	PNPHOEIWHICFFK-UHFFFAOYSA-N	482.488	2.114	0	40	JEAB	
CN(C)S(=O)(=O)c1ccccc1CNC(=O)CNc1cc2c(cc1Br)OCCO2	21391293	HYUNQCDNFSTPRX-UHFFFAOYSA-N	484.372	2.199	0	40	JEAB	
CC(C)(Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	23326349	PQGPDTLUZXTOQT-INIZCTEOSA-N	470.544	2.087	0	40	JEAB	
O=S(=O)(c1ccc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)nc1)N1CCOCC1	23873145	YOMWHPSXAWDKCK-UHFFFAOYSA-N	471.505	2.233	0	40	JEAB	
Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(Br)c1	24709905	MRNVUHJZHWGARV-UHFFFAOYSA-N	454.346	2.342	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(OC)cc1OC	25702423	UNGMCGCNILYDQD-UHFFFAOYSA-N	490.509	2.079	0	40	JEAB	
COc1ccc(CN(C(=O)CN2C(=O)N[C@@](C)(Cc3ccc4c(c3)OCO4)C2=O)C2CC2)cc1	27826023	HZQDUKISNBNVCO-VWLOTQADSA-N	465.506	2.468	0	40	JEAB	
CN1[C@@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1nc2ccccc2n1C	35442482	DREFWFJTZKYGPO-SWHJIRTISA-N	460.582	2.365	0	40	JEAB	biogenic,in-vitro
COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(F)cc4)c3=O)n2)cc1OC	38486757	DHBWDHXDJXWOCM-UHFFFAOYSA-N	463.429	2.291	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3F)CC1)n2Cc1ccc(F)cc1	56952725	UOLYTOXBWJXCPK-UHFFFAOYSA-N	466.492	2.072	0	40	JEAB	
Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O	67226395	SFMRHXZEJXBQAL-UHFFFAOYSA-N	482.335	2.297	0	40	JEAB	
O=C1[C@H]2C[C@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1ccc(Cl)cc1	100930661	AFCVDCIHRMMUOC-QRVBRYPASA-N	450.882	2.347	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223050360	KKTSDBAIJSSRRF-HXUWFJFHSA-N	478.590	2.300	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223719649	QCVMWPXLMXZHPP-HNNXBMFYSA-N	477.970	2.428	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224993715	OXCLRCLVEKEGMP-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
COc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c1	408614294	ANUUDMNMWANYPE-JTSKRJEESA-N	467.522	2.361	0	40	JEAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2OC)C1	408652206	FTLBWHANQQRIIN-GOSISDBHSA-N	467.522	2.495	0	40	JEAB	
O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(CC(=O)N2CCc3ccccc32)CC1	614043876	FJKDBVAPGVQDOE-UHFFFAOYSA-N	485.588	2.470	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1	2393658	PEEFUIRDRGRJSG-INIZCTEOSA-N	473.551	2.268	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1	3426862	AKDWPPLYJIUKKO-UHFFFAOYSA-N	464.487	2.409	0	40	JEAB	
C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	3977780	IMBXEJJVJRTNOW-NSCIGTGLSA-N	474.550	2.219	0	40	JEAB	in-vitro
COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccncc4)c(=O)n2C3)cc1	4236536	RBMZCLWMJLXWBB-FUHWJXTLSA-N	480.546	2.312	0	40	JEAB	biogenic,in-vitro
COc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc3c(c2)OCCO3)cc1	4259460	GMFMYZACUPDJGV-LLUDDFSJSA-N	481.465	2.076	0	40	JEAB	biogenic,in-vitro
CN(c1ccc(OCC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)cc1)S(=O)(=O)c1cccs1	8726367	BDJWWVXGUNJWDY-IBGZPJMESA-N	487.559	2.232	0	40	JEAB	
O=S(=O)(NC[C@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2	9005310	DYTRJRZEXDEGIW-OAQYLSRUSA-N	460.533	2.346	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1Cl)c(=O)n2Cc1ccccc1	9129642	BUXUBKLVTMXRML-UHFFFAOYSA-N	451.914	2.398	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(NC3CCCCC3)s2)cc1	9317851	HLQLEQIYRQEZMX-UHFFFAOYSA-N	455.631	2.381	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1	9441908	JEVKDNLXNRVTPC-JXFKEZNVSA-N	467.613	2.213	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)cc1S(=O)(=O)N1CCOCC1	9443152	VLMTVDVNMZATMQ-QGZVFWFLSA-N	465.355	2.082	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nc(N)cc(N)n2)cc1S(=O)(=O)N1CCCCCC1	9464223	UTKMSIXJRJBHPT-UHFFFAOYSA-N	450.590	2.245	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)no1	9525920	VTRXQIKRDNJQII-IBGZPJMESA-N	476.489	2.177	0	40	JEAB	
CCNc1cc(C)nc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1	9620858	SFVFOAUFDVAJHX-UHFFFAOYSA-N	487.367	2.332	0	40	JEAB	
CCc1cccc(OC[C@@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1	10385269	ZLRURIQJPULIBV-IBGZPJMESA-N	463.538	2.062	0	40	JEAB	
C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1	12321705	DKCXWFXWGPOXFO-HNNXBMFYSA-N	468.941	2.134	0	40	JEAB	
CN(C)C(=O)CN1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccncc2)CC1	12549502	CTHNAXYQTDJPNQ-UHFFFAOYSA-N	483.576	2.388	0	40	JEAB	
Cn1cnc2c1c(=O)n(CCCSc1nnc3c(Cl)cc(C(F)(F)F)cn13)c(=O)n2C	12627647	VIBGKNKSWYYMEV-UHFFFAOYSA-N	473.868	2.331	0	40	JEAB	
Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c(Br)c1	12757111	UWSXEHBQHVOXBC-UHFFFAOYSA-N	483.388	2.234	0	40	JEAB	
CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C1=O)OCO2	12767427	GEKSAOFUXIUYGZ-XMMPIXPASA-N	481.461	2.185	0	40	JEAB	
CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21	12780420	QDAXNWZIAXWIQC-UHFFFAOYSA-N	474.558	2.275	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2ccccc2SC[C@@]2(C)NC(=O)NC2=O)N2CCOCC2)cc1	12820091	MIXKYTDOFBWMRV-CJFMBICVSA-N	498.605	2.189	0	40	JEAB	
O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	15924871	MPWSQHISFKUTTH-UHFFFAOYSA-N	464.415	2.233	0	40	JEAB	
C[C@H](NC(=O)COC(=O)CNC(=O)c1cccc(Br)c1)c1ccc2c(c1)OCO2	23563623	YQRQRALHEBJROW-LBPRGKRZSA-N	463.284	2.328	0	40	JEAB	
CCCS(=O)(=O)NC1CCN(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1	27057541	LJEHHVKVVIYYJX-UHFFFAOYSA-N	471.645	2.104	0	40	JEAB	
COc1cc(OC)cc(C(=O)Nc2ccc(O)c(C(=O)NCc3cccc(S(N)(=O)=O)c3)c2)c1	30713344	VKIPSSNWTCYJFX-UHFFFAOYSA-N	485.518	2.239	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O	30870630	PLMIJJRAZMIDTE-CQSZACIVSA-N	487.575	2.314	0	40	JEAB	
Cc1oc(C)c(C(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C	32829264	IREQXEOEDSNANZ-MRXNPFEDSA-N	450.513	2.410	0	40	JEAB	
O=C1CN(c2ccc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)cc2)CCN1	40088384	SHYXPLRXARORHZ-UHFFFAOYSA-N	460.531	2.189	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	44899735	MHLCKOSXRBSDRW-CQSZACIVSA-N	452.529	2.364	0	40	JEAB	
CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCCN(C(=O)c4ccc[nH]c4=O)CC3)nc12	62640135	LBOPSXMSMXKKBH-UHFFFAOYSA-N	493.593	2.084	0	40	JEAB	
CCSc1nnc(NC(=O)CN2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)s1	77100640	UJYWQMFOSLIEAL-UHFFFAOYSA-N	459.601	2.353	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]32)cc1	102001033	FKMRIPWFFVLOAJ-NCUQIHQESA-N	472.544	2.003	0	40	JEAB	
COc1cc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c(C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1OC	104882654	AXCWEMRGZMQGQM-HRCADAONSA-N	485.537	2.223	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(C)n[nH]3)C2)c(C)c1	222564157	LOGWYOCSSNMCDQ-QGZVFWFLSA-N	451.618	2.348	0	40	JEAB	
CCOC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	222892346	PXMZQDNYXDYHHQ-UHFFFAOYSA-N	460.552	2.384	0	40	JEAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225398579	SFLTVGBDMIIQSA-DLBZAZTESA-N	487.578	2.172	0	40	JEAB	
CCCn1c(=O)oc2cc(NC(=O)CN3CCN(C)[C@@H](c4cccc(C(=O)NC)c4)C3)ccc21	257265905	MAVGVPLPKBONGJ-OAQYLSRUSA-N	465.554	2.291	0	40	JEAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	260777311	ZBCIPKWUQGQVIZ-GOSISDBHSA-N	491.610	2.412	0	40	JEAB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)C(=O)N1CCOCC1	408605156	MTCYHWRPQDBBOR-SFHVURJKSA-N	494.013	2.477	0	40	JEAB	
O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCO[C@H](c2ccccc2F)C1	589656859	ZUHBQRVTTHDRHI-QFIPXVFZSA-N	477.558	2.271	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	680330	ODMOVPCWMHXJNE-PETIARSGSA-N	481.530	2.186	0	40	JEAB	
CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)C1=O	2658184	IVOSTLLNJLSDHW-UHFFFAOYSA-N	481.328	2.385	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)OCO3)sc(C(=O)N(C)C)c1C	3529588	RKFGYQWEFJWKOD-UHFFFAOYSA-N	462.480	2.459	0	40	JEAB	
CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CNC(=O)COc3ccccc3)n2)cc1	8725658	FEJKFGHIZLVHDK-UHFFFAOYSA-N	460.537	2.315	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(OC)c(OC)c2)N2N=CC=C[C@H]32)cc1	8768177	YWPLDIAVSHVNRR-CIQXWFTPSA-N	461.474	2.309	0	40	JEAB	
COc1ccc(C(=O)N2CCCC[C@H]2C(N)=O)cc1S(=O)(=O)N1CCCc2ccccc21	9222449	MSMDFTOIZQEGBD-IBGZPJMESA-N	457.552	2.317	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc(C(C)=O)c3)n2C)cc1	9327647	OTJWCPWAAUUYIE-LJQANCHMSA-N	483.550	2.221	0	40	JEAB	
CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	9327654	PQUBHMNBQCGIMR-IBGZPJMESA-N	481.578	2.451	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9594105	BCIBKKWRXSTQDF-RDPSFJRHSA-N	469.563	2.060	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1nn(C)c(=O)c2ccccc12	9704140	BPPKDPJNFVGBRN-UHFFFAOYSA-N	470.551	2.298	0	40	JEAB	
O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1	9846651	UHAZBAMOBMQEHL-HOTGVXAUSA-N	468.626	2.441	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCC(NC(=O)c3ccccc3)CC1)n2C	9853364	XLYSYLVBASUYLV-UHFFFAOYSA-N	497.621	2.177	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1	12467230	CVXJNYCPCJWOKK-IBGZPJMESA-N	485.541	2.422	0	40	JEAB	
COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCN2CCOCC2)cc1	12469456	CPLJTBGPWGEXSB-NRFANRHFSA-N	496.589	2.136	0	40	JEAB	
O=C(COC(=O)[C@@H]1CC(=O)N(C2CC2)C1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	12898642	NOGWFWWCIQWWES-OAHLLOKOSA-N	498.001	2.397	0	40	JEAB	
COC(=O)c1ccc(CN(C)C(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	12940154	TXPLDPVYDLNGDT-GOSISDBHSA-N	455.536	2.293	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)c(=O)n(C)c1=O	13098761	XISQHKBQFVWUPY-UHFFFAOYSA-N	480.525	2.087	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)ccc1Cl	15923287	BEHHSBIJQQPPPU-UHFFFAOYSA-N	486.015	2.012	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1cccc(C)c1	20801374	VODDFLBOUKFMBN-XZOQPEGZSA-N	478.549	2.248	0	40	JEAB	
O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	26946529	CVBFBGPABQLFPK-UHFFFAOYSA-N	469.441	2.146	0	40	JEAB	
Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N1CCN(c2ncccn2)CC1	29894118	DHCZFFRKGVSSDB-UHFFFAOYSA-N	450.568	2.442	0	40	JEAB	
COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1F)C(=O)OC	31810476	WZNRUXDZHKTIQN-WMLDXEAASA-N	483.294	2.073	0	40	JEAB	
COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(OC)cc3)N2C)cc1	35442415	FUYHTMLYXBZJRZ-NZJKTDFXSA-N	480.609	2.174	0	40	JEAB	biogenic,in-vitro
O=C(N=c1[nH]c2ccccc2[nH]1)[C@H]1CCCN(C(=O)[C@H]2CS[C@H]3c4ccccc4C(=O)N23)C1	36569693	OAHGMYYGRBDOPI-HLNIAZEUSA-N	461.547	2.432	0	40	JEAB	
COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CC(=O)O)C(=O)[C@H]34)[C@H]12	101175298	BUFQNSODZOQQLO-XBFYUTOUSA-N	472.544	2.003	0	40	JEAB	
O=C(O)CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@@H]34)[C@@H]2C1=O	217615235	XPYPCAVHRVTFLO-MNNAGPFQSA-N	460.508	2.133	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(C)n[nH]3)cc2)cc1	222697794	FDHRKNZNKLYDBB-UHFFFAOYSA-N	477.568	2.210	0	40	JEAB	
COc1cccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)c1	224223697	MDLYEYZIUOOHLX-UHFFFAOYSA-N	450.904	2.336	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(CCC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	226051021	AYMIYKYKMWKXLB-UHFFFAOYSA-N	493.651	2.013	0	40	JEAB	
NC(=O)c1cnn2c([C@@H]3CCCCN3C(=O)CCN3C(=O)COc4ccc(Cl)cc43)ccnc12	257207212	BGUWEWFKLXAONT-INIZCTEOSA-N	482.928	2.351	0	40	JEAB	
O=C1CCCN1CCOc1ccc(C(=O)N2C[C@H](O)[C@H](Cc3ccnc4cccnc34)C2)cc1	257213801	CJCZNASRJUSGNK-OFNKIYASSA-N	460.534	2.307	0	40	JEAB	
COc1ccc([C@@H]2CN(C(=O)c3cccc(OCCN4CCOCC4)c3)CCN2C(C)=O)cc1	257312832	UPTDGPXCGWHGDN-VWLOTQADSA-N	467.566	2.452	0	40	JEAB	
NC(=O)C[C@@H](c1ccc(F)c(F)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O	524731983	RWCCDOQOAWBKJA-HFTRVMKXSA-N	497.498	2.412	0	40	JEAB	biogenic
Cc1cc(C(F)F)n2nc(C(=O)N(C)C[C@@]3(O)CCCN(c4ccnc5cccnc45)C3)nc2n1	2037880130	DSARSSDLGOVSBW-QHCPKHFHSA-N	482.495	2.417	0	40	JEAB	
O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(C2CCCCC2)CC1	2958988	YMIGWVNCQSKKHU-WOJBJXKFSA-N	462.641	2.457	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12)c1ccc2c(c1)OCO2	8791914	PADAHNXVAHLPJN-NRFANRHFSA-N	487.560	2.143	0	40	JEAB	biogenic
CNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c1	8852438	GZVQRNQTXIABHX-UHFFFAOYSA-N	472.903	2.069	0	40	JEAB	
CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)C1=O	8943627	OASSFOFKODIHBK-QHCPKHFHSA-N	488.566	2.131	0	40	JEAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1	9283747	FHEMULHSMAKJCS-UHFFFAOYSA-N	480.502	2.440	0	40	JEAB	
O=C(CCNS(=O)(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9468154	NSNUGYIZRIPLKF-UHFFFAOYSA-N	493.632	2.103	0	40	JEAB	
O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1	9492702	SFQOGUPRUZKCHQ-HNAYVOBHSA-N	486.575	2.175	0	40	JEAB	
O=C(CSc1nnc2n1CCCCC2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	9605902	WMMYRCVSHSDXLU-UHFFFAOYSA-N	476.049	2.345	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N3CCNC3=O)nc2c1	9789127	KFNUDOJBDOCTAZ-UHFFFAOYSA-N	462.509	2.281	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(C(=O)c2cccs2)CC1	9792114	QJJNCHNNZCXVLW-UHFFFAOYSA-N	459.549	2.418	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2cccc(Cl)c2)cc1	9806559	YKJITPGLFAFWCZ-MRXNPFEDSA-N	451.932	2.257	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1nnc(-c2ccccc2)o1	9958114	JBXPZTPZUIUXJQ-UHFFFAOYSA-N	476.536	2.381	0	40	JEAB	
COc1ccc(OC)c(CCNS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)c1	12016150	HIGXWCUBKJNCFC-UHFFFAOYSA-N	484.596	2.163	0	40	JEAB	
CN(C(=O)CSc1ccc(C(F)(F)F)cn1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12609203	RZBYUYPISRVCKU-UHFFFAOYSA-N	465.457	2.336	0	40	JEAB	
O=C([C@@H]1CCCN(c2ncccn2)C1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	13006103	ORBFIYKWELWFPH-MRXNPFEDSA-N	483.516	2.245	0	40	JEAB	
Cc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1S(=O)(=O)N1CCOCC1	13130882	LVFLUQCZVPECRC-UHFFFAOYSA-N	499.383	2.288	0	40	JEAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)c1	13164165	JBNBFNRDGUBQOC-AWEZNQCLSA-N	472.972	2.453	0	40	JEAB	
CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCc1ccccc1Cl	13691333	VCFBUIVPCAAUTE-UHFFFAOYSA-N	458.945	2.284	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2c(F)cccc2Cl)c(=O)[nH]c1=O	14506984	NTFQELACOXSQMH-UHFFFAOYSA-N	460.893	2.334	0	40	JEAB	
COc1ccccc1-c1nnc(SCC(=O)Nc2cc(=O)n(C)c(=O)n2C)n1-c1ccccc1	20427484	UZXTWVDWKVSXSQ-UHFFFAOYSA-N	478.534	2.071	0	40	JEAB	
CCOc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)ncn3n2)cc1	21027955	MAKCUZLUGUBYMS-UHFFFAOYSA-N	476.512	2.445	0	40	JEAB	
O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)ccc21	23865421	XNXTUEPLYMGCSM-UNMCSNQZSA-N	454.548	2.086	0	40	JEAB	
CC(C)Oc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1	31772982	HDKZFOCTSXMVJN-KRWDZBQOSA-N	473.594	2.235	0	40	JEAB	
CCOc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)sc2c1	32755399	HHLHNVMSIHBJOM-UHFFFAOYSA-N	460.537	2.068	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4C)c(=O)c3s2)C1	33141217	CGQFBIUKSSYAHN-OAHLLOKOSA-N	454.556	2.153	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)O)cc2)c(=O)n1CC(=O)Nc1cc(C)ccc1C	33752476	MAPHTVGKQNJMKD-AVJMSUBASA-N	480.542	2.036	0	40	JEAB	
CCc1cc(=O)[nH]c(-c2cccc(NC(=O)CN(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)c2)n1	40145470	TZMVTILPEHLCPJ-UHFFFAOYSA-N	483.550	2.217	0	40	JEAB	
CCCCn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952410	YKMRZQLRRALXKW-UHFFFAOYSA-N	475.391	2.308	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1	67287705	UJLOLJKALJTSQT-HXUWFJFHSA-N	460.531	2.031	0	40	JEAB	
COCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(S(C)(=O)=O)ccc21	100872798	HFWAKJHEUIZZFT-FCQUAONHSA-N	487.559	2.147	0	40	JEAB	
COc1ccc2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1OC	208169563	DTVBEOWNUYTFLR-JKSUJKDBSA-N	450.491	2.469	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	216463788	PYFZIZGPIVAHAA-HNNXBMFYSA-N	459.524	2.378	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)c1	222550402	RRMCUCJYBLRAAK-KRWDZBQOSA-N	495.623	2.260	0	40	JEAB	
CCc1ccccc1O[C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224474609	VKBUWPCGZCLSGG-GOSISDBHSA-N	462.568	2.232	0	40	JEAB	
O=C(Cc1cccc(Br)c1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224500920	XHVSQYMAEXUUKF-UHFFFAOYSA-N	483.384	2.208	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	225509402	HUIMDDHXPBQPJM-GOSISDBHSA-N	459.568	2.492	0	40	JEAB	
O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	225559514	VKJNWQLNDZZISU-UHFFFAOYSA-N	469.519	2.483	0	40	JEAB	
CNc1cc(N2CCC[C@@](O)(CNCc3ccc(OCCCN4CCCC4=O)cc3)C2)ncn1	257313953	UUVFFNPGUBSZRF-RUZDIDTESA-N	468.602	2.031	0	40	JEAB	
CS(=O)(=O)N1CCC[C@@H](c2nc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c3ccccn23)C1	306139693	TXVWDFNDWRYAIH-HXUWFJFHSA-N	495.605	2.072	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl	408594809	QUMOXGMCQYWCDI-MRXNPFEDSA-N	451.976	2.360	0	40	JEAB	
NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)CC1	620551657	DHIKVOONPYIATR-JTSKRJEESA-N	457.525	2.345	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccc(C)nc4)CC3)O2)cc1	2055795661	ALYBINSLMBRFOU-JOCHJYFZSA-N	475.549	2.442	0	40	JEAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC	885954	GZATUGWORQXCJB-INIZCTEOSA-N	482.541	2.426	0	40	JEAB	
CCOc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	1365337	FWQJWZMDXFDUNQ-MRXNPFEDSA-N	456.528	2.100	0	40	JEAB	
CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O	8709011	IJOBCHQAAPXBIY-VWLOTQADSA-N	459.506	2.120	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O	8790264	XIVFAQOUGWNBFA-XMHCIUCPSA-N	488.537	2.316	0	40	JEAB	biogenic
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1C[C@@H](C)C[C@H](C)C1	8923568	UOMZXMPQPUGJBC-QRAHCFSYSA-N	457.980	2.265	0	40	JEAB	
CCn1c(CNC(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc2ccccc21	9466624	WLNIYAYLWDSCMK-UHFFFAOYSA-N	471.583	2.218	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)C1=O	9607752	RQGXUWWBGUNJJK-HSZRJFAPSA-N	482.518	2.260	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1	9634079	JYDOYZUVDXHAKH-UHFFFAOYSA-N	465.531	2.222	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(N2CCCC2=O)cc1	9666867	ZMXXSAFAAHOBEK-UHFFFAOYSA-N	457.552	2.324	0	40	JEAB	
C[C@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9670103	YLHOMVPWAJGTKE-INIZCTEOSA-N	487.607	2.404	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C4CC4)n3C3CC3)CC2)cc1	9872712	GTYGGXQAEGMXRB-UHFFFAOYSA-N	461.613	2.424	0	40	JEAB	
O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cc2[nH]c(=O)[nH]c2cc1Br	9876126	LLENHZXKGCUYNH-UHFFFAOYSA-N	494.371	2.454	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)ccc1C	12467468	DOLVULHROFJEGL-IBGZPJMESA-N	485.566	2.493	0	40	JEAB	
O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	12630924	IMOHQAOWEUHOPT-ZICVCWAASA-N	480.590	2.346	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)c(C)c1	13014846	NOBMQUMLMBCUSS-UHFFFAOYSA-N	455.536	2.104	0	40	JEAB	
O=C(N1CCOCC1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1	13083930	RNXZFVPWDTXMLB-GOSISDBHSA-N	475.571	2.153	0	40	JEAB	
CCOC(=O)C1=NO[C@@H]2[C@H]3C[C@@H]([C@H]12)[C@H]1C(=O)N(N(C)c2ncc(C(F)(F)F)cc2Cl)C(=O)[C@H]31	13394698	BEFSELWFUMNQME-DIRLFQLBSA-N	486.834	2.290	0	40	JEAB	
O=C(Cc1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1	14255159	DSLXVNBSRWCSNH-UHFFFAOYSA-N	459.387	2.390	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)N3CCN(C)CC3)c12	16992693	UYXXAFKVGCDAGA-GOSISDBHSA-N	471.558	2.293	0	40	JEAB	
COC(=O)c1sccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	18030366	IJFXXJQLAYOMTQ-UHFFFAOYSA-N	466.537	2.345	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)CC1	19527949	PMYCOHVMEYFKFB-QFIPXVFZSA-N	465.558	2.128	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NS(C)(=O)=O)cc3Cl)CC2)cc1	20489467	DTXLPALENCFPFF-UHFFFAOYSA-N	471.988	2.167	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1cccc(C)c1	20801370	VODDFLBOUKFMBN-DHIUTWEWSA-N	478.549	2.248	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)NC(=O)N[C@H]1C	26972267	NYHZCMKGOMYBNA-ZDUSSCGKSA-N	459.886	2.225	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1	30851102	LFLFVCFMXWQKAF-UHFFFAOYSA-N	497.595	2.318	0	40	JEAB	
COCC(=O)Nc1ncncc1-c1noc([C@@H]2CCCN2Cc2cc(OC)c(OC)c(OC)c2)n1	35425616	MQAXTFAVUDSERN-INIZCTEOSA-N	484.513	2.474	0	40	JEAB	biogenic,in-vitro
CCCCn1c(=O)n(CC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c(=O)c2c1nc(CO)n2CCC	107487263	RXJONEVIPBDIBR-XSLAGTTESA-N	459.591	2.003	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)ccc1Br	138734435	SLTCYFZRQGAHCR-OAHLLOKOSA-N	474.311	2.433	0	40	JEAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222436634	HNEOUDZWRRHRNM-FQEVSTJZSA-N	471.579	2.472	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	225437077	UUYOSCQKHHSERG-AWEZNQCLSA-N	455.939	2.263	0	40	JEAB	
CCOCCCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	245229688	DBYRJUVDNRHPKZ-BEENJBNNSA-N	475.630	2.173	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408651482	BBIJXGRHLRKHGG-CJBVTVNNSA-N	455.511	2.182	0	40	JEAB	
O=C(CCn1c(=O)nc(O)c2ccccc21)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21	522236599	ZQDARXOFHRMEMI-UHFFFAOYSA-N	482.562	2.256	0	40	JEAB	
CCOCc1nnc(N2CCC(c3nc(C)no3)CC2)n1CCc1cccc(C(=O)NC)c1	1503051157	PMIMCPCPCMGERA-UHFFFAOYSA-N	453.547	2.492	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	1368097	SHTWNHAXTLXGSX-UHFFFAOYSA-N	451.570	2.039	0	40	JEAB	
NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccc(F)cc3)C(=O)N12	2967274	KAPMCUMVOXJORD-KRWDZBQOSA-N	453.499	2.099	0	40	JEAB	
C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	3255764	HDOSOBUYRGMSKO-HNNXBMFYSA-N	478.954	2.496	0	40	JEAB	
CCOC(=O)c1sc2nc(COC(=O)c3nn(C)c(=O)c4ccccc34)[nH]c(=O)c2c1C	3295158	YOOATVOCGMRAKX-UHFFFAOYSA-N	454.464	2.074	0	40	JEAB	
Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)NCCCO)cc1	8763510	GGNQEHSGFHSOKI-QNGOZBTKSA-N	483.546	2.172	0	40	JEAB	
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9584481	PIOVWBVQBVBCLJ-UHFFFAOYSA-N	498.605	2.318	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl	9632475	WSEASWGNKWPTRA-UHFFFAOYSA-N	459.977	2.401	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC[C@H]1CCCO1)n2CC	9670656	GTSXZSPUXZOVJU-OAHLLOKOSA-N	454.618	2.474	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CCNCCCN2CCOCC2)c(C(=O)OCC)c1C	12564909	JBOJRYHEVJVUGK-UHFFFAOYSA-N	455.577	2.050	0	40	JEAB	
CS(=O)(=O)c1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1	12924109	YVHVAUMDRHURHW-UHFFFAOYSA-N	460.936	2.029	0	40	JEAB	
CCc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	13541037	SISNMOGMCWYMIA-XVIHEJCXSA-N	480.952	2.401	0	40	JEAB	
CC(=O)N[C@@H](Cc1cccn1C)C(=O)NC1CCN(S(=O)(=O)c2cccc3ccccc23)CC1	13564853	NHWJBAKKLUSOJU-QHCPKHFHSA-N	482.606	2.195	0	40	JEAB	
CC(C)N1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc(C(=O)NCCc3cccc(F)c3)c2=O)CC1	14977042	RUOJUYTXTRXTSV-JOCHJYFZSA-N	498.599	2.305	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3c(C)cccc3C)c2)CC1	16860138	CFYVDVIBGONHTL-SFHVURJKSA-N	487.578	2.340	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)sc(C)c1C	19804445	ZSOXXSSVDKHDLF-UHFFFAOYSA-N	453.590	2.233	0	40	JEAB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(C)CC1	20080672	MWULEYLMRMUOAK-HXUWFJFHSA-N	455.563	2.014	0	40	JEAB	
O=C(NCc1nnc2ccccn12)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1	22382216	MKCTZGFPDXABEK-MRXNPFEDSA-N	478.372	2.351	0	40	JEAB	
COC(=O)c1cc(NC(=O)Cn2nnc(-c3ccc(Br)cc3)n2)cc(C(=O)OC)c1	23074314	YZPAACIRQFBEBT-UHFFFAOYSA-N	474.271	2.315	0	40	JEAB	
COCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1=O	23126697	SRMPQDSMCNZIQS-UHFFFAOYSA-N	452.467	2.315	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3CN3CCOCC3)C2)cc1	23872937	LQGPTUHQLBCMRH-QFIPXVFZSA-N	487.622	2.245	0	40	JEAB	
NC(=O)N[C@@H](CC(=O)OCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1)c1ccc(Cl)cc1	26543316	KVKLXXZIMPXBOJ-OALUTQOASA-N	491.953	2.327	0	40	JEAB	
Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	34828003	PUPUTMBPPLTJKQ-UHFFFAOYSA-N	475.548	2.461	0	40	JEAB	
CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(CC(=O)N2CCCC2)CC1	35349074	DFVVYYZGQBQVFG-AREMUKBSSA-N	464.610	2.290	0	40	JEAB	
CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)CC1	36625389	VFJBQJRXTDWCBI-IBGZPJMESA-N	483.999	2.012	0	40	JEAB	
CCOc1ccc(-c2cc(=O)n(CC(=O)NCCn3nc(-c4ccc(F)cc4)ccc3=O)cn2)cc1	49343569	YSLDYCRYQJLHTF-UHFFFAOYSA-N	489.507	2.488	0	40	JEAB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCCC2)CC1	67337907	XLAWXAMGSRLILX-UHFFFAOYSA-N	451.980	2.129	0	40	JEAB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1	89978317	BKUBTSKLIVPQOO-HXUWFJFHSA-N	475.523	2.159	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	100922282	NAGBRRLNSAIHDO-JDFHONHGSA-N	472.544	2.088	0	40	JEAB	
C[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	113957772	ZXEHLHQZJKECIT-CQSZACIVSA-N	467.494	2.230	0	40	JEAB	
CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1	222778580	GVNNVRPZQCMVAY-UHFFFAOYSA-N	487.629	2.498	0	40	JEAB	
CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224958438	SONCIUXKYFEELY-NRFANRHFSA-N	485.606	2.453	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1NC(=O)c1ccccc1F	408587412	BTJLCEOOSFIHQT-UHFFFAOYSA-N	451.520	2.087	0	40	JEAB	
CCCN1CC(=O)N2CC[C@@H](CC(=O)N3CC[C@@H](O)C3)[C@@H](C=CCOc3ccccc3C1)C2	958317764	LLGZRCYAYFKLMX-QNWVGRARSA-N	455.599	2.295	0	40	JEAB	
C[C@]1(F)[C](n2ccc(O)nc2=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	1560408827	ZRPRSEQRCYBJDK-ROMRWMGNSA-N	467.429	2.496	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1cccs1	2697631	DURQSFQYQOPYNX-FXBHHXAOSA-N	451.529	2.182	0	40	JEAB	
CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(I)cc2C)C1=O	3369380	OWPZQFQCPCWMSS-UHFFFAOYSA-N	487.294	2.192	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1	8831319	YXSUJXBYSSZKPN-UHFFFAOYSA-N	461.306	2.065	0	40	JEAB	
COc1cc(NC(=O)Cn2nc(Br)nc2Br)cc(OC)c1OC	9095719	NATLWIKXRSIWCV-UHFFFAOYSA-N	450.087	2.468	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1)[C@H]1CCS(=O)(=O)C1	9493382	DKYDAMJZTCQHGT-NRFANRHFSA-N	459.564	2.137	0	40	JEAB	
O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	9544771	CFAOVBLENMKPIT-UHFFFAOYSA-N	497.932	2.199	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N[C@H](C)c2ccccc2Br)cc1C	9790037	CAPQUUHKZMPYMH-OAHLLOKOSA-N	482.400	2.338	0	40	JEAB	
COc1ccc(CN(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	9867720	RMNQUWHAFPRRQA-UHFFFAOYSA-N	466.581	2.069	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)CC2)c(F)c1	10037349	TWWLZYGHOIQJLU-UHFFFAOYSA-N	497.556	2.245	0	40	JEAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCCN1CCCC1	10450124	GUVLYHMEYCBYNJ-UHFFFAOYSA-N	477.558	2.394	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC3)cc1	12342413	RTCYWGFLIHWGMT-UHFFFAOYSA-N	484.571	2.345	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NCCc1nc2ccccc2[nH]1	12628666	WQZPKHBPYGOTSO-UHFFFAOYSA-N	456.446	2.489	0	40	JEAB	
Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1S(=O)(=O)N1CCOCC1	12652030	HHYQTYIUMYVQDO-KVSKMBFKSA-N	452.573	2.114	0	40	JEAB	
O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12804727	YBCDHYPWFYFIGR-HNNXBMFYSA-N	484.625	2.125	0	40	JEAB	
CCN(C(=O)[C@@H](C)Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)[C@@H]1CCS(=O)(=O)C1	12865840	IDQZCTQURWKDAS-DGCLKSJQSA-N	479.506	2.077	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)cc1	12892064	QKWWFOHSOVSGSZ-GOSISDBHSA-N	459.568	2.395	0	40	JEAB	
COC(=O)c1c(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)sc(C)c1C	13005710	HEMVHURFSOPHRN-UHFFFAOYSA-N	482.580	2.362	0	40	JEAB	
O=C1N[C@@]2(CCCc3sccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1	13115574	BBWVLZIPIXEQLS-KSFYIVLOSA-N	473.576	2.052	0	40	JEAB	
C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)CC1	14109177	RCJKAFDNKWQEIU-SJORKVTESA-N	464.613	2.044	0	40	JEAB	
O=C(c1cccs1)N1CCC(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)CC1	14229887	VYHJIHSSQRCILB-HXUWFJFHSA-N	469.563	2.253	0	40	JEAB	
C[C@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	14672225	MZRRVTPGEMVIQO-WMZOPIPTSA-N	458.536	2.154	0	40	JEAB	
Cn1c(=O)n(C)c2cc(/C=C3\SC(=O)N(CC(=O)Nc4ccc5c(c4)OCCO5)C3=O)ccc21	15009039	JSGRVVVZJVIMJS-GRSHGNNSSA-N	480.502	2.323	0	40	JEAB	
COc1ccc(NC(C)=O)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O	18242249	CYBONQPPYHIEQE-DEOSSOPVSA-N	482.493	2.221	0	40	JEAB	
COc1c2c(cc3c1[C@@H](c1c(O)n(-c4c(C)cc(C)cc4C)c(=O)[nH]c1=O)N(C)CC3)OCO2	20412607	DFMWUVYQRFRFQM-FQEVSTJZSA-N	465.506	2.471	0	40	JEAB	biogenic
Cc1cc(NC(=O)COC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)no1	21441409	KSWOHRXRCOIRJY-CQSZACIVSA-N	473.511	2.069	0	40	JEAB	
NC(=O)N[C@@H](CC(=O)OCC(=O)N1CCN(C(=O)c2cccs2)CC1)c1ccc(Cl)cc1	22029658	KVEYXWGMOSICJB-INIZCTEOSA-N	478.958	2.029	0	40	JEAB	
COc1ccc(OC)c(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	22229310	KBZJDOUEXVURQH-UHFFFAOYSA-N	475.567	2.176	0	40	JEAB	
COC(=O)COc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1[N+](=O)[O-]	33406957	ZDGIZZNNENTNDE-MLPAPPSSSA-N	493.812	2.273	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(NS(C)(=O)=O)cc1	44948755	DWRQSYMSOTWYEJ-UHFFFAOYSA-N	453.542	2.104	0	40	JEAB	
Cc1nc(-c2cccc(F)c2)n(CC(=O)N2CCN(c3ccccc3F)CC2)c(=O)c1CCO	67316838	BMBHHMOLWYVEIG-UHFFFAOYSA-N	468.504	2.381	0	40	JEAB	
COc1cc(CSc2nnc(NC(=O)C3CCN(S(C)(=O)=O)CC3)s2)cc(OC)c1	70634933	YIAOAPLMHFGMAE-UHFFFAOYSA-N	472.614	2.458	0	40	JEAB	
O=C(CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O)N1CCN(Cc2cccnc2)CC1	72341233	UEJSXFWBUCTVGM-UHFFFAOYSA-N	484.984	2.463	0	40	JEAB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](OC(C)=O)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	118917947	NAIGEJFMLKYORU-PYBHNNBJSA-N	462.539	2.182	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222389690	QXIQCHPICWDSSA-KRWDZBQOSA-N	457.552	2.083	0	40	JEAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCSc2ncn[nH]2)C1	222608141	JIKIGLFCKDWQJT-CYBMUJFWSA-N	474.008	2.166	0	40	JEAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222647961	LJFFCNFGNXNKBI-INIZCTEOSA-N	457.552	2.163	0	40	JEAB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)s1)c1ccccc1	223217016	CYLVBRUAJPMZIH-UHFFFAOYSA-N	473.580	2.101	0	40	JEAB	
CN(C)CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257311024	UHPRGCLISRGCNW-QHCPKHFHSA-N	451.011	2.053	0	40	JEAB	
COc1cccc(-n2nccc2-c2nc(C(=O)NCCCN3CCOCC3)c3cnccn23)c1	306138536	SACIVTZUUSGPAR-UHFFFAOYSA-N	461.526	2.043	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	408656756	IZGFBACDHMNMIB-KIXCERJESA-N	456.495	2.017	0	40	JEAB	
COCCCNC(=O)[C@@H]1Cc2cc(NC(C)=O)ccc2N2C[C@H]3C[C@H](c4cccc(=O)n4C3)[C@@H]12	1547208955	PWSMVOAPSOROPY-OFQSIMQFSA-N	464.566	2.124	0	40	JEAB	
COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1	2380948	YOZDOCFUNJFBEE-UHFFFAOYSA-N	452.504	2.069	0	40	JEAB	
O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12)c1ccc2c(c1)OCO2	5433863	XEKGWQXJZPQFBF-IQGAEYHTSA-N	452.492	2.311	0	40	JEAB	biogenic,in-vitro
CCc1cc2c(=O)n(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cnc2s1	9643435	BUWKLLQQJPNJRE-UHFFFAOYSA-N	464.544	2.331	0	40	JEAB	
COc1cc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc(OC)c1	9674745	FKUFPRXCLQHFSL-QZTJIDSGSA-N	488.298	2.398	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1	9996048	QSIHPWIMWALPDP-QFIPXVFZSA-N	489.619	2.149	0	40	JEAB	
COc1ccc(C)cc1CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1	12883398	FLJWVQNHQFPDHG-QFIPXVFZSA-N	487.622	2.419	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)NCc1ccco1	13135754	LQMIOGNVEYALRB-VAAIZWELSA-N	480.464	2.010	0	40	JEAB	
COCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1	13507191	NQNQZYMMVRZZKR-HSZRJFAPSA-N	487.553	2.302	0	40	JEAB	
Cn1c(Cn2nnc(-c3ccc(F)cc3)n2)nnc1SCC(=O)NCc1ccc(F)cc1	15081703	VQRZQERBIIHGNX-UHFFFAOYSA-N	456.482	2.204	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(C)C)CC2	15336472	GPQOJFJQGHCNKG-QHCPKHFHSA-N	490.578	2.135	0	40	JEAB	
CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)NCCc1ccc(OC)c(OC)c1	22252568	AIOJMJCXXBJHPZ-UHFFFAOYSA-N	466.556	2.479	0	40	JEAB	
O=C(CN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1)NC1CC1	22787523	JALMAIGRTDQBHC-GOSISDBHSA-N	457.625	2.384	0	40	JEAB	
CCOc1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2	22908859	KWFVYQJHDKJKER-UHFFFAOYSA-N	458.584	2.194	0	40	JEAB	
O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nc1)N1CCCCC1	23908274	IYTMMDKSOHPFLJ-UHFFFAOYSA-N	490.651	2.256	0	40	JEAB	
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCN(Cc2nc3ccccc3s2)CC1	23934856	BFWBPEPKGPAIED-UHFFFAOYSA-N	475.574	2.012	0	40	JEAB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)NCC3(c4ccccc4)CCCCC3)c2)CCN1	25252023	ZINZJLZKFLQGOQ-UHFFFAOYSA-N	455.580	2.439	0	40	JEAB	
COc1cccc2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(=O)oc12	32810657	HNFVQAVMKDYSJA-UHFFFAOYSA-N	460.483	2.478	0	40	JEAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)cnc2c1	36353879	WITGZVOMNKVOLC-AWEZNQCLSA-N	451.426	2.321	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccccc1Cl	57415013	WHFTUKUXJQTMDQ-IBGZPJMESA-N	458.902	2.172	0	40	JEAB	
CCOC(=O)c1c(CN2CCN(CCO)CC2)n(C)c2cc(Br)c(OC)cc12	96901952	QKHSIGOGHUFURF-UHFFFAOYSA-N	454.365	2.236	0	40	JEAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCN1C(=O)S/C(=C/c2cccs2)C1=O	97674652	GVHBNYBYEYAWQO-SDNWHVSQSA-N	462.553	2.155	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1	104406230	HZEQAKNTXSBYQP-LJIFUJIGSA-N	467.547	2.218	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222527335	QQGIFPCDPRGYMV-OAHLLOKOSA-N	477.970	2.428	0	40	JEAB	
CCn1c(=O)sc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc21	225126161	YNCJZNLFKKDXCU-UHFFFAOYSA-N	465.553	2.359	0	40	JEAB	
CN(Cc1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)S(C)(=O)=O	408703421	RLUURJVMZHWRFX-RMKNXTFCSA-N	457.596	2.314	0	40	JEAB	
O=C(NCc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1	409159553	QZSVNXWBJYWWET-SFHVURJKSA-N	471.941	2.247	0	40	JEAB	
Cc1cc2c(cc1S(=O)(=O)NC(=O)Cn1ccc(C(F)(F)F)n1)O[C@H](C(C)C)C(=O)N2	585281736	QMPONBPDYJYWKE-MRXNPFEDSA-N	460.434	2.071	0	40	JEAB	
O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N[C@H]1CCCc2ccccc21	3221313	RZDCFVZJXLAZJN-IBGZPJMESA-N	478.592	2.049	0	40	JEAB	
CCSC(COC(C)=O)(SCC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	5699612	QSLUARNVKMBYJK-GUDVDZBRSA-N	496.600	2.110	0	40	JEAB	
COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)c(C(=O)OC)c1C	6144583	UFYAYQXZOHVCMT-UHFFFAOYSA-N	468.553	2.149	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1	9337031	NJAKWNGGBDLWPJ-UHFFFAOYSA-N	475.567	2.451	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1	9492336	YPXVRRQOXWRACR-UHFFFAOYSA-N	497.664	2.460	0	40	JEAB	
COc1ccc(CCNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c(OC)c1	9529984	ITYZJQMXIOQWNQ-ICSRJNTNSA-N	475.592	2.357	0	40	JEAB	
CCCCCN(C(=O)CCC(=O)OCC(=O)NC(CC)CC)c1c(N)n(CCCC)c(=O)[nH]c1=O	9545321	OJMQKTWZHLHLLD-UHFFFAOYSA-N	495.621	2.070	0	40	JEAB	
CSCC[C@H](C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O	9631342	SDDWKNHZQNAAQI-OAQYLSRUSA-N	481.574	2.296	0	40	JEAB	
C[C@H]1CN(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1	10210950	MXAJCXZBMQXXPP-HOTGVXAUSA-N	490.534	2.051	0	40	JEAB	
C[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12425498	OLBVMOPWCWIRSB-FZKQIMNGSA-N	477.564	2.310	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cnn(-c3ccccc3)n1)n2CCC	12559047	SCYHGFZBQQIPOE-UHFFFAOYSA-N	451.487	2.034	0	40	JEAB	
CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C(=O)N[C@H](C)c2ccccc2)C(C)C)CC1	12871031	LPRHDKVWFZMSMR-JRGCBEDISA-N	462.660	2.324	0	40	JEAB	biogenic
CC[C@H](C(=O)Nc1ccccc1C(=O)NCCOC)N(c1ccc(F)cc1)S(C)(=O)=O	13686472	YCMABVRRGAWUHG-LJQANCHMSA-N	451.520	2.385	0	40	JEAB	
Cc1c(NC(=O)[C@@H](C)SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	14265782	YTLSOXXPLCXLIS-CQSZACIVSA-N	480.550	2.353	0	40	JEAB	
Cn1cccc1C(=O)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1	16043799	PIAXACZAFGAZHY-JLHYYAGUSA-N	473.551	2.103	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(F)cc2)cc1	18941372	PYGXPVCSNUPSME-HNNXBMFYSA-N	450.536	2.410	0	40	JEAB	
C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C[C@H](C)O1	20533264	QJFSCGKIRDNLJJ-STQMWFEESA-N	466.369	2.398	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1	22228271	WOFXTSPIPROOSV-UHFFFAOYSA-N	451.976	2.346	0	40	JEAB	
CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N1CCN(c2ccccc2OC)CC1	22252922	LRXGVORSFPTAHV-UHFFFAOYSA-N	477.583	2.461	0	40	JEAB	
CCCCN(C)S(=O)(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1	22358025	IGIWDFNFKNBSOT-UHFFFAOYSA-N	482.628	2.408	0	40	JEAB	
CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1C(=O)N1CCOCC1	26117362	KZMKVADDWWXBJK-UHFFFAOYSA-N	475.636	2.387	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccnc4ccc(F)cc34)c2)CC1	32608246	VQQJWHWTBZRFRX-UHFFFAOYSA-N	456.499	2.479	0	40	JEAB	
CCCCc1ccc(-n2nnnc2SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1	95360789	CTAQUBWBYJHYIZ-UHFFFAOYSA-N	473.647	2.156	0	40	JEAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN(C)S(=O)(=O)c3cccs3)C2=O)cc1	96865465	RLJQTBAGWDTWBT-FOWTUZBSSA-N	495.604	2.230	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N[C@H](C)c4ccc(OC)cc4)c(=O)c3s2)C1	106549872	ZWPZHAWSQVUQKA-NVXWUHKLSA-N	498.609	2.092	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223476382	HRMIGSOGQJENRD-HXUWFJFHSA-N	475.611	2.366	0	40	JEAB	
CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCOCC1	223864752	WZCWNEDWOSTJAC-OAHLLOKOSA-N	498.648	2.324	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224085560	MRLCULBNAPTYOC-GOSISDBHSA-N	471.579	2.207	0	40	JEAB	
COc1ccccc1N(CCCC(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21)S(C)(=O)=O	225086296	KCFWZJJBEMNNCZ-UHFFFAOYSA-N	495.623	2.081	0	40	JEAB	
COc1ccc(NC(=O)CN2CC[C@@]3(NC(C)=O)CN(C(C)=O)[C@H](c4ccccc4)[C@H]3C2)cc1	257233223	GOIFQEXTXDPVST-LGPLSSKUSA-N	464.566	2.434	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(CCC(=O)NCCCN2CCOCC2)cc1)c1ccccc1	408592922	KUYDSCAWQJBIKS-FQEVSTJZSA-N	459.612	2.497	0	40	JEAB	
CCOc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(Br)cc2)cc1	3262427	FLLQJPWGXAFIRO-UHFFFAOYSA-N	458.359	2.346	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)c1	3447085	AKSFPXGBAAYXGQ-DYLGSBMWSA-N	497.957	2.417	0	40	JEAB	
C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	5542146	VWMHVZQASBYBBB-RXVVDRJESA-N	483.565	2.487	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O	8634964	KEDFIAAUBLSFKY-NRFANRHFSA-N	491.317	2.452	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1cnc2ccccc2c1=O	9545965	NLGCZKDQHYKICF-UHFFFAOYSA-N	456.524	2.218	0	40	JEAB	
COc1ccc(CCNC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1OC	9634770	OYRIDCYSRZTCLE-UHFFFAOYSA-N	457.451	2.216	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1	9672503	HZWACXYKWXEIFK-UHFFFAOYSA-N	485.591	2.444	0	40	JEAB	
Cc1cccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1	12924689	JYHPWAIWGDGNID-HNNXBMFYSA-N	454.451	2.488	0	40	JEAB	
COc1ccc(CCNC(=O)C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3)cc1OC	13593533	NRXQGMBSTMLVNH-UHFFFAOYSA-N	461.540	2.013	0	40	JEAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N2CCCC2)cc1	13722792	KGOICWAOXGADKW-OAHLLOKOSA-N	479.580	2.409	0	40	JEAB	
CC1(C)SC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)NC1=O	14142073	ILJIBJTUXQCIMI-AWEZNQCLSA-N	499.964	2.202	0	40	JEAB	
CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCOCC2)nc1	14810117	BQDIZLZJRRAPBI-GOSISDBHSA-N	457.556	2.154	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1	15135265	MZANQJVJTBZHAY-UHFFFAOYSA-N	457.596	2.236	0	40	JEAB	
Cc1cc(CSc2ccccc2C(=O)O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)no1	15516988	PZQZSYFNVUEFEH-GOEBONIOSA-N	452.554	2.466	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C)CC3)cc2c1	19519922	OIVRLZKQVOKUKJ-HSZRJFAPSA-N	459.554	2.298	0	40	JEAB	
CSc1nc2nc(C)c(CC(=O)OCC(=O)N[C@H](C)c3ccc4c(c3)OCO4)c(C)n2n1	19615325	IAYFRSFQCPFVPT-LLVKDONJSA-N	457.512	2.155	0	40	JEAB	
COC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccco1	19818158	BDRJULIGYSVTSN-DLBZAZTESA-N	450.417	2.437	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)c1	20043102	AELLCJSXXLWTLN-UHFFFAOYSA-N	458.540	2.280	0	40	JEAB	
O=C(CN1CCN(CC(=O)NC2CC2)CC1)Nc1cc(C2CCCC2)nn1-c1ccccc1	22933731	COIGFXSQAZACSL-UHFFFAOYSA-N	450.587	2.365	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CCN(C[C@@H]2CCCO2)CC1	23873033	TXSDGKIUNMJZOL-IBGZPJMESA-N	479.002	2.150	0	40	JEAB	
CCCn1c(CN2CCN(c3ccc(O)cc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	23968012	JEBVYIFXCJADJA-UHFFFAOYSA-N	499.637	2.495	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1	25052708	FMXVMDBBRFLINC-VQIMIIECSA-N	494.591	2.068	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1cccc(C(F)(F)F)c1	25764126	TZYQLWZAARKFJE-KRWDZBQOSA-N	485.459	2.483	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)c(=O)[nH]c1=O	26967589	KUYIDDIHRQCWNF-UHFFFAOYSA-N	477.550	2.455	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@@H]2COc3ccccc3C2)c1	32928090	WXMWLQFSYYYIPT-AWEZNQCLSA-N	469.357	2.107	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1	33325586	CIOKEENATWXJRG-IBGZPJMESA-N	482.562	2.409	0	40	JEAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3ccccn3)CC1)cn2CCC(=O)O	36365990	NDBIMNJRZRCSLN-QHCPKHFHSA-N	452.511	2.463	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2cccc([C@@]3(C)NC(=O)NC3=O)c2)cc1	40117780	MOPQICQJVVCBDA-WMZHIEFXSA-N	472.567	2.381	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C(C)=O)cc4)c(=O)c3s2)C1	67226325	KUCWFGAGRNSNDM-MRXNPFEDSA-N	482.566	2.047	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3ccccc3)C(=O)[C@H]24)no1	100436326	DKBNWCIOIARKGE-JPOOERKISA-N	450.495	2.191	0	40	JEAB	
O=C(CSc1nc(O)cc(=O)n1C1CCCCC1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	100765396	DRHFPYBNAQZHFJ-HOTGVXAUSA-N	456.568	2.354	0	40	JEAB	biogenic
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222793619	IBCPVXZXKHEFHF-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223030714	WETZGTPNGKEZSV-FQEVSTJZSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224174242	CIVRBJKWXDAGBO-FQEVSTJZSA-N	471.579	2.473	0	40	JEAB	
COc1ccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)c1OC	224279929	LINZPBCYDAWXSX-UHFFFAOYSA-N	494.566	2.346	0	40	JEAB	
Cc1cccc(CSCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	224491150	BERKHTCRGWSELE-UHFFFAOYSA-N	464.609	2.444	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224574832	IALJSXLWGZOIIL-FQEVSTJZSA-N	491.610	2.413	0	40	JEAB	
COCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1	224633424	VKYSEWPYGNBUQG-UHFFFAOYSA-N	475.552	2.276	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225472797	NCMTYIUVEHTBGF-KRWDZBQOSA-N	457.552	2.163	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)c1	226037822	NSSQGFCPXKRXBD-UHFFFAOYSA-N	467.613	2.430	0	40	JEAB	
Cc1nc(NC(=O)CN2CCN(S(C)(=O)=O)C[C@H](COCc3ccccc3)C2)sc1C	257253305	JYIZQFZCXKUREP-LJQANCHMSA-N	466.629	2.109	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCN2CCOCC2)cc1C	408624401	UBHYENZAZSDDLO-UHFFFAOYSA-N	489.638	2.076	0	40	JEAB	
CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2cn(C)nn2)CCO1	585284174	HLKIGRZCIJYIMV-RUZDIDTESA-N	481.528	2.293	0	40	JEAB	
CCCCCCN1C[C@@H]2Oc3cc(C4CCOCC4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1	1534611728	BYQFJVDZVCHGQD-ZDXQCDESSA-N	495.686	2.177	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2	2651077	LHDANZOPKSZSPL-VMPITWQZSA-N	472.563	2.323	0	40	JEAB	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cnn(Cc2ccccc2)c1	8945410	DRLGGVUJQZXXLO-FQEVSTJZSA-N	497.621	2.411	0	40	JEAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1	9120582	SWIRGOQWMANGQB-UHFFFAOYSA-N	458.496	2.048	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nnc1-c1ccncc1	9218150	DYAZXDZZUJGWCW-CXUHLZMHSA-N	484.607	2.114	0	40	JEAB	
CCn1c(CCC(=O)NCCN(C)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21	12535320	FGYAUTIRTBBANW-UHFFFAOYSA-N	457.600	2.492	0	40	JEAB	
COc1ccc([C@H](NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)c2nccn2C)cc1	12560341	ULBZCJFWWBVOBZ-FQEVSTJZSA-N	458.540	2.207	0	40	JEAB	
O=C(NCC(=O)N(CCN1CCOCC1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1	13150863	BJBZUBDJPFTJLI-DEOSSOPVSA-N	498.649	2.439	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1	13151109	WPBCHPRIOAYXKQ-LJQANCHMSA-N	482.990	2.494	0	40	JEAB	
C[C@@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	14672224	MZRRVTPGEMVIQO-AEFFLSMTSA-N	458.536	2.154	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCCCc2nc3ccccc3[nH]2)CC1	22489071	BYGSJXUWEMTKAM-UHFFFAOYSA-N	484.578	2.499	0	40	JEAB	
O=C(CN1CCN(CC(=O)Nc2ccc(N3CCCC3=O)cc2)CC1)Nc1ccc(F)cc1	22797126	RRFIFQUPVWCHJO-UHFFFAOYSA-N	453.518	2.147	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc(C(=O)OC)c1	33147669	PYDDJRMBSVZLQV-HNNXBMFYSA-N	460.508	2.299	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2ccccc2C(=O)c2ccccc2)CC1	58173141	ZCVDUHYLTQZEHY-IBGZPJMESA-N	472.611	2.449	0	40	JEAB	
CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4cccc(OC)c4)CC3)=C2C(=O)OC)ccc1O	67285725	HIEIKSFLHDJSMD-XMMPIXPASA-N	496.564	2.403	0	40	JEAB	
CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1	72260194	AWQOFVBNIMZKKL-UHFFFAOYSA-N	479.368	2.227	0	40	JEAB	
C[C@H](NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)[C@H]1C[C@@H]2CC[C@@H]1C2	103051556	ILYNHZSPLKZPNO-SEFVSHJNSA-N	463.600	2.278	0	40	JEAB	
NC(=O)COc1ccc(CNC(=O)CN2CCC[C@@H]2[C@@H]2CCCN2Cc2ccccc2)cc1	106866730	CLVODYMUIWMJCQ-BJKOFHAPSA-N	450.583	2.296	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222866786	MUEIKTGFHHXWPG-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222951710	FGVQXSJHJSKHBZ-NRFANRHFSA-N	474.627	2.470	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223388861	AYCYEAXBRLPNEO-QFIPXVFZSA-N	491.610	2.413	0	40	JEAB	
CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NC[C@@H]1COc3ccccc3O1)O2	225268342	KWXUHYCSHDLUQZ-IERDGZPVSA-N	460.552	2.467	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225397363	PXULXJMIZRENLG-INIZCTEOSA-N	466.991	2.116	0	40	JEAB	
Cn1ccc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCN(c3ccccc3)CC2)n1	257238357	HKPNELSMGXWXHM-NGSHPTGOSA-N	479.556	2.061	0	40	JEAB	
COc1ccc(C(=O)NS(=O)(=O)c2cccc(Br)c2)cc1CN1CCOCC1	257318234	VNAWAEBPYDHEBJ-UHFFFAOYSA-N	469.357	2.409	0	40	JEAB	
CC(C)n1nccc1[C@@H]1CN(C(=O)C2CC(O)C2)C[C@@]12CCCN(Cc1cccnc1)C2=O	585106412	DMPGEBAVWTUIQZ-OWMNSNAJSA-N	451.571	2.365	0	40	JEAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCO[C@H](c2cc[nH]n2)C1	643559015	ZAHRESJMRPWVKA-DEOSSOPVSA-N	495.624	2.313	0	40	JEAB	
COc1cc(CCCS(=O)(=O)O)ccc1O[C@@H](Cc1cccc(OC)c1O)CS(=O)(=O)O	2036766	FOGYNLXERPKEGN-INIZCTEOSA-N	490.552	2.108	0	40	JEAB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)N1CCC(C(N)=O)CC1	2216886	CWHZXTRYYURTCJ-JTQLQIEISA-N	451.321	2.241	0	40	JEAB	
O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2630255	WVCCQUXGOXUTCD-UHFFFAOYSA-N	465.582	2.285	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)CSc2ncnc3sc(CC)cc23)c(=O)[nH]c1=O	3419301	QZMHHLWGNXCTAJ-UHFFFAOYSA-N	492.627	2.258	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1ccc(Cl)cc1	3641203	QOLRKSGTZIYBDB-LJQANCHMSA-N	482.777	2.458	0	40	JEAB	
COCCN(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	4400650	RRHCTLWADYCEPZ-UHFFFAOYSA-N	495.623	2.055	0	40	JEAB	
CCS[C@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(=O)OCc1ccccc1	4962993	ZQMMLKBAPZDJCH-NXNFSMPISA-N	483.539	2.186	0	40	JEAB	
O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	9469220	IKWLRUCBGUHMQR-AWEZNQCLSA-N	472.493	2.438	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C	9585722	NLAMZCUHBDLHJZ-UHFFFAOYSA-N	465.510	2.104	0	40	JEAB	
O=C(CSc1nnnn1Cc1cccs1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1	9647715	VKXYHBBDCOZASB-HNNXBMFYSA-N	455.631	2.223	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)NCCSCc1ccccc1)c(=O)n2Cc1ccccc1	10432293	BGXUXJRMBWBECF-UHFFFAOYSA-N	477.590	2.478	0	40	JEAB	
CCN(CC)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1	11858365	HSVFFZYSBGTUJB-UHFFFAOYSA-N	467.569	2.409	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N[C@H]4C=CS(=O)(=O)C4)cc3s2)cc1	12324126	NNNBOERGQXBHTC-ZDUSSCGKSA-N	479.561	2.146	0	40	JEAB	
COCCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1-c1cccc(C)c1	12810231	AXHHJZHAZYRDGU-UHFFFAOYSA-N	471.583	2.180	0	40	JEAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)NCc1ccccc1	12873743	NYAPVPYSQZOKKA-UHFFFAOYSA-N	485.393	2.326	0	40	JEAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)NCC1CCCCC1	12879447	YUNXZLMIMXUNKL-KRWDZBQOSA-N	494.610	2.487	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1	12977690	UWJZGUNNTSGIKK-UHFFFAOYSA-N	457.980	2.478	0	40	JEAB	
COC(=O)c1cc(NC(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	13097912	MUYZELDRIKGZNC-QGZVFWFLSA-N	491.884	2.195	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3ccc(C(C)C)cc3)S(C)(=O)=O)CC2)cc1	13669456	PMYLINRMSGNYSG-UHFFFAOYSA-N	493.651	2.418	0	40	JEAB	
O=CN1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1	13676190	LQPCPPMZUNEWDC-UHFFFAOYSA-N	455.458	2.201	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N(C)C)cc1	14121891	FVQVJNGDNCPBCH-WOJBJXKFSA-N	456.568	2.028	0	40	JEAB	
COc1ccc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1S(=O)(=O)NC(C)C	15735243	AKFWTVYERBCHMY-UHFFFAOYSA-N	469.585	2.193	0	40	JEAB	
Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	15956669	HUNPJPIHFBDLNE-UJAPCULTSA-N	480.952	2.143	0	40	JEAB	biogenic
OCCN1CCN(Cn2nc([C@@H]3COc4ccccc4O3)n(-c3ccccc3)c2=S)CC1	22037647	SRUVVVQIOOLLQU-NRFANRHFSA-N	453.568	2.483	0	40	JEAB	
CCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1	22851519	DCLCTQVRRZGKBN-FQEVSTJZSA-N	456.518	2.060	0	40	JEAB	
CCOc1ccc(CCNC(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)cc1OCC	24760799	PUZGZIPXUSZYGJ-UHFFFAOYSA-N	462.635	2.065	0	40	JEAB	
COc1ccc(C2=NN(C(=O)CN3CCN(CC(=O)N4CCCC4)CC3)[C@H](c3ccco3)C2)cc1	25052991	NCNLWNSEJIJZER-QHCPKHFHSA-N	479.581	2.206	0	40	JEAB	
C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC1)CS2	25341618	BHZVSWOWFAINQR-KDOFPFPSSA-N	478.423	2.280	0	40	JEAB	
CC1=C(C)[C@H]2C(=O)N(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)C=N[C@H]2S1	28616889	FEMSOJWSNGYVIP-SJORKVTESA-N	456.977	2.382	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CCNS(=O)(=O)c2cc(C)ccc2C)c1	28836617	DGJYPEDCBOKOHC-UHFFFAOYSA-N	483.612	2.347	0	40	JEAB	
CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)CC1	32666628	QAACFEHNVUYUMG-GOSISDBHSA-N	489.594	2.230	0	40	JEAB	
C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c1	32883799	CCXWWVZYZMVCEV-QGZVFWFLSA-N	479.624	2.430	0	40	JEAB	
CN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@H](CS(=O)(=O)c1ccccc1)N1CCOCC1	32913291	SHBSPMROEHYYEW-QHCPKHFHSA-N	468.579	2.005	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(S(C)(=O)=O)cc1	44857179	LBBFVHDEFMSZEP-SGTLLEGYSA-N	472.972	2.148	0	40	JEAB	
O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)N1CCN(c2ccccc2F)CC1	46005253	XVFDCRKOEGFZLX-UHFFFAOYSA-N	475.480	2.380	0	40	JEAB	
CCNC(=O)CN(C)Cn1nc2n(Cc3ccccc3OC)c(=O)c3ccccc3n2c1=S	48340454	YHOXHQYFTNHOSS-UHFFFAOYSA-N	466.567	2.262	0	40	JEAB	
CCOc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)ccc1OCc1cccnc1	71892543	GREYUUHMKHSPRL-RTWAWAEBSA-N	473.595	2.441	0	40	JEAB	
Cn1ccnc1[C@@](O)(CCNC(=O)c1cccc(-c2cnc3[nH]c(=O)n(C)c3c2)c1)C(F)(F)F	95945825	CIVIWGWOIIQUSK-NRFANRHFSA-N	474.443	2.232	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(OC)c(OC)c5)C(=O)[C@@H]43)n2)c(OC)c1	101272298	GTBHAJLXWRNQRQ-WOJBJXKFSA-N	494.464	2.264	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@@H](C)C(=O)OC)c(OC)c3)C2=O)o1	108192932	ZQTDGUIVZOWMKF-IYVNWDGISA-N	488.449	2.117	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)O)C(=O)[C@H]43)[C@H]12	169683301	FBFLAKLJZPCBTA-ZOJNNDCXSA-N	456.545	2.303	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222937745	VLAGYDOQYBAJDN-LJQANCHMSA-N	461.584	2.323	0	40	JEAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)n2)cc1	223136070	NRHFXAWPHWJUKI-UHFFFAOYSA-N	452.518	2.060	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223218475	JOIPUBHKMHQDPO-LJQANCHMSA-N	453.511	2.284	0	40	JEAB	
Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)[C@@H]1O	257227697	FQMOINPKQOQAPO-WHOFXGATSA-N	460.420	2.188	0	40	JEAB	
O=C1O[C@@]2(COCCN(Cc3ccnc(N4CCOCC4)n3)C2)CN1c1ccc(Cl)cc1	257291269	QGICEHMHJKFXGP-JOCHJYFZSA-N	459.934	2.194	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)CC1	408594425	RQZIKFOCLHKNMA-UHFFFAOYSA-N	487.578	2.426	0	40	JEAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1NC(C)=O	575425899	IPXIGIIABJAXMW-KRWDZBQOSA-N	450.538	2.155	0	40	JEAB	
COc1cc(CN2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCCN1CCOCC1	585274605	YTOJBJQVUMCJDJ-HSZRJFAPSA-N	469.573	2.074	0	40	JEAB	
Cc1cc2c(cc1S(=O)(=O)NC(=O)Cn1ccc(C(F)(F)F)n1)O[C@@H](C(C)C)C(=O)N2	585281735	QMPONBPDYJYWKE-INIZCTEOSA-N	460.434	2.071	0	40	JEAB	
C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)CCCOc1ccccc1F)CC2	643563868	CXIYAJRHJDYDKW-IBGZPJMESA-N	477.577	2.415	0	40	JEAB	
Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]c(=O)c1NC(=O)c1cccs1	2712420	GPLUJPCVZYEIMQ-UHFFFAOYSA-N	470.580	2.107	0	40	JEAB	
Cc1c(NC(=O)[C@H](C)OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C	3332057	UOGOYANWRLDKBI-CVEARBPZSA-N	476.489	2.039	0	40	JEAB	
COc1cc(-c2nc3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n3n2)cc(OC)c1OC	3637262	XJFPZLZJFUBWEQ-NVMNQCDNSA-N	453.476	2.317	0	40	JEAB	
COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc12	8673156	DQIOPZRUPUOHLL-UHFFFAOYSA-N	485.562	2.302	0	40	JEAB	
O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	8709269	WSLCLZABDYUANP-UHFFFAOYSA-N	468.432	2.214	0	40	JEAB	
CN(C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C)[C@H]1CCS(=O)(=O)C1	9003952	DCFSDAHMYYOLQI-AWEZNQCLSA-N	463.606	2.400	0	40	JEAB	
Cc1cccc2nc(CNc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)cc(=O)n12	9379096	BUSHCSYHFZSNDN-UHFFFAOYSA-N	483.594	2.236	0	40	JEAB	
O=C(Cn1cnc2ccc(Br)cc2c1=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	9580745	RRNOTLGEUMQHBD-OAHLLOKOSA-N	468.373	2.117	0	40	JEAB	
COc1ccc(CCNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1	9745152	OWZBAPHLRVINNT-OAQYLSRUSA-N	487.622	2.412	0	40	JEAB	
COC(=O)c1ccc(Cn2c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c3ncccc32)o1	9843914	NTZTVQUXGDESDL-UHFFFAOYSA-N	465.462	2.246	0	40	JEAB	
O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccccc2)CC1	9860371	KNKXGBGCMCHKLE-UXHICEINSA-N	456.593	2.329	0	40	JEAB	
Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3CCNc2ccc(Cl)cc2)n(C)c1=O	10108981	YQBWMCNYYOIGGG-UHFFFAOYSA-N	463.929	2.424	0	40	JEAB	
O=C(c1ccc(-n2cncn2)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	12568973	OEIJCVZPIPGRAR-UHFFFAOYSA-N	461.913	2.429	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@@H]1CCN(Cc2ccccc2)C1	12688851	UCPIQLRDOMXBMG-JOCHJYFZSA-N	457.596	2.031	0	40	JEAB	
CC(=O)c1sc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)nc1-c1ccccc1	12748383	HGMUZGATSIUNQN-AWEZNQCLSA-N	460.537	2.117	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)CC2)c(C)c1	12783534	AFUIAISOGSLUCL-FQEVSTJZSA-N	492.667	2.454	0	40	JEAB	
CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1	12867803	CTNPNIYAQSYEGK-YADARESESA-N	487.578	2.215	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)CC1)NCc1ccccc1	12972049	IEPYHXSIQCCINF-HXUWFJFHSA-N	454.596	2.061	0	40	JEAB	
CCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c2ccccc21	12989139	LPNUYHWHQCRVFV-UHFFFAOYSA-N	470.595	2.363	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1)NCc1ccco1	13016343	CFZXMCVLPXCQPD-UHFFFAOYSA-N	476.780	2.318	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)OCC(=O)Nc1c(C)cccc1C)c(=O)n2Cc1ccccc1	13030136	KKMBRRJHXILNMO-UHFFFAOYSA-N	489.532	2.227	0	40	JEAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCCCc1ccccc1	13548405	FJXQDBTUJVQZFY-CTNGQTDRSA-N	457.596	2.341	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1cccc(CN2CCCC2=O)c1	14135609	FVQYDVJLMOQRAT-UHFFFAOYSA-N	486.594	2.006	0	40	JEAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F	14933238	KDNCSIZOGBQRQQ-UHFFFAOYSA-N	468.457	2.269	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3	16050337	YNBJPGICEJKZST-OAHLLOKOSA-N	498.561	2.085	0	40	JEAB	
COc1ccc(NC(=O)CSc2nnc(NC(=O)c3cn(C)nc3OC)s2)cc1OC	21011187	RNJLMZHHHVHADD-UHFFFAOYSA-N	464.529	2.281	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccnc1Cl	21866123	YRJSNVSPNXKRGZ-UHFFFAOYSA-N	465.890	2.110	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)CC1	22247104	NOHTVBMDFMJDKD-FQEVSTJZSA-N	463.531	2.016	0	40	JEAB	
COC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)/C=C/C(=O)O)cc3)C2=O)cc1	22536109	JBDLBXMIPSPYFY-DVQDXYAYSA-N	454.460	2.477	0	40	JEAB	
COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1S(=O)(=O)NC1CC1	24115203	IYELGHFGOGUFJR-UHFFFAOYSA-N	471.579	2.029	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	32740927	XALVASATISFITN-FQEVSTJZSA-N	483.512	2.391	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OCC(=O)O)C2=O)o1	33710277	SMHLTNZIRFQDFF-QPEQYQDCSA-N	479.239	2.385	0	40	JEAB	
COc1ccc(CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[C@H](C)Cc2cccs2)cc1	36382132	KBLBUVVSCWBMBF-OAHLLOKOSA-N	456.568	2.052	0	40	JEAB	
CCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccc(F)cc1	39985920	MVXTULRFAUURAZ-UHFFFAOYSA-N	452.460	2.048	0	40	JEAB	
O=C([C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2ncccc2Cl)CC1	40153026	SSSHGKXJUXNWPZ-GOSISDBHSA-N	492.985	2.008	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)CCCc3nnc4ccccn34)CC2)c(OC)c1OC	95608958	ZNSPPFDIMLBYGD-UHFFFAOYSA-N	453.543	2.422	0	40	JEAB	
COc1ccc(N2Cc3nn(CC(=O)NCc4ccc(Br)cc4)c(=O)n3C2=O)cc1	96335732	GBPZAFZMDBXQSS-UHFFFAOYSA-N	472.299	2.121	0	40	JEAB	
CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	105287414	HNOGQQOTZAHPMK-ILBLIPTMSA-N	491.654	2.403	0	40	JEAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223112243	SOSFPXLDKWBDOV-JKSUJKDBSA-N	475.542	2.302	0	40	JEAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223884461	GGHUQISGOMBWHA-MRXNPFEDSA-N	487.553	2.446	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224724386	NTWVYNPOYMPQAV-QGZVFWFLSA-N	457.552	2.083	0	40	JEAB	
COc1cc2c(cc1S(=O)(=O)Nc1ccc(OC)c(S(=O)(=O)N3CCOCC3)c1)CCCC2	224789493	ISSUBKSZPLKBPF-UHFFFAOYSA-N	496.607	2.404	0	40	JEAB	
Cc1cc(N2CC[C@](O)(CN(C)C(=O)C3(Cc4ccccc4F)CCN(C)CC3)C2)ncn1	257328810	XHFAXWYGPCLSJU-VWLOTQADSA-N	455.578	2.278	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)NC[C@@H]1CCCO1)C2=O	408683671	NEKUDCIFSIWZOP-ROUUACIJSA-N	477.517	2.305	0	40	JEAB	
O=S1(=O)CCN(c2nnc(-c3cccnc3)n2Cc2ccsc2Br)CC1	1521555158	RFIDOZUMHMDUJV-UHFFFAOYSA-N	454.375	2.447	0	40	JEAB	
COC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1	1774963	MXZFNKHBKUCEBV-UHFFFAOYSA-N	472.479	2.334	0	40	JEAB	
Cc1cccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	2618403	SYNFNQKMVFXYMS-CQSZACIVSA-N	488.595	2.169	0	40	JEAB	
COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	2627210	HJDJJNFIWREKQF-UHFFFAOYSA-N	489.579	2.028	0	40	JEAB	
COCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc2c1=O	2661803	ZVZJOTSRNJQXCM-UHFFFAOYSA-N	476.580	2.024	0	40	JEAB	
O=C(CSc1ncnc2ccccc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	8920121	IJAUCTWERCJGPO-UHFFFAOYSA-N	458.565	2.059	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)n(C)c1=O	9056773	NQHRYDBGTWEKHV-MRXNPFEDSA-N	466.885	2.058	0	40	JEAB	
COc1cc(C(=O)NCCCn2cnc3ccccc32)ccc1OCC(=O)N1CCOCC1	9469061	WAWONCBPONCHKY-UHFFFAOYSA-N	452.511	2.103	0	40	JEAB	
O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	9477186	ACBNDVANYJZPNY-NRFANRHFSA-N	489.569	2.267	0	40	JEAB	
C[C@@H]1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nc3ccccc3o2)C[C@@H](C)O1	9518740	WETBGSZZZZVKFD-ZIAGYGMSSA-N	470.555	2.361	0	40	JEAB	
CC(=O)NCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	9594995	NIWSVFVQGNBBHQ-UHFFFAOYSA-N	487.603	2.171	0	40	JEAB	
COc1cccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cccs2)c1	9746906	SGLVGXVJXICEJO-MRXNPFEDSA-N	451.570	2.445	0	40	JEAB	
CCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)CC1	9764209	SWWGGTNWAMGWSB-QFIPXVFZSA-N	491.997	2.259	0	40	JEAB	
Cn1c(SCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21	9883030	JXXSAKAFJZPIKI-UHFFFAOYSA-N	460.581	2.003	0	40	JEAB	
CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)C1=O	11997980	KIFVATJFPVSQMF-SFHVURJKSA-N	481.596	2.098	0	40	JEAB	
Cc1cc(C)cc(OCCOC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c1	12352829	SXJYBGODHDSXEK-HXUWFJFHSA-N	459.520	2.325	0	40	JEAB	
Cc1cccc(C(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1	13009691	ULCFVDWGQVLWLN-UHFFFAOYSA-N	455.989	2.363	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)N(C)c4ccccc43)c2=O)=N[C@@H]1c1ccccc1	13739465	UBUWBPQZCBFGAH-GOBJLOIFSA-N	459.527	2.254	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]21	16026157	KNXFSFGRVXVEOJ-WGDLYFCXSA-N	480.952	2.396	0	40	JEAB	biogenic
CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	19529511	DEMOEFKEPNYAHE-UKDJSQQHSA-N	468.506	2.484	0	40	JEAB	
Cc1cccc2cc(CN(CCN3CCOCC3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12	20109438	ZKPGPMYFYSKYNV-UHFFFAOYSA-N	491.571	2.345	0	40	JEAB	
COc1ccc(CCN2C[C@@H](C(=O)NCC3(N4CCOCC4)CCCCC3)CC2=O)cc1OC	22089176	WPMGVUBWFNEEMH-NRFANRHFSA-N	473.614	2.246	0	40	JEAB	
O=C(CCc1nc(-c2cccs2)no1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23819339	QGGMLFZVYIAZSQ-UHFFFAOYSA-N	456.553	2.145	0	40	JEAB	
CCC(=O)N(c1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)s1)C1CC1	24172958	UABKSIBFFTZGFF-UHFFFAOYSA-N	469.614	2.391	0	40	JEAB	
Cc1c(NC(=O)[C@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)c(=O)n(-c2ccccc2)n1C	29459397	IRIVFISNRQAIEK-RTBURBONSA-N	454.527	2.405	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(O[C@H](C)C(=O)OC)c(OC)c3)C2=O)o1	34721401	SLBCLKQISAYZQX-CDCQXCROSA-N	458.423	2.108	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)cc1Cl	58434634	WVTJHRWQDNYKAM-UHFFFAOYSA-N	453.952	2.380	0	40	JEAB	
COc1cc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc(OC)c1	101165688	FKUFPRXCLQHFSL-ROUUACIJSA-N	488.298	2.398	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c(OC)c1	101387707	HZOFMYCUKWCKNO-ROUUACIJSA-N	488.298	2.398	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222575906	ZTHWTGNFTJICAM-OAHLLOKOSA-N	477.970	2.428	0	40	JEAB	
COc1cc(CNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc(OC)c1OC	223707025	MHWJLSWWUBGKBL-GFCCVEGCSA-N	458.483	2.462	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)COc1ccccc1OC	225866731	HISSVLDYQNZXAE-GOSISDBHSA-N	492.594	2.241	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)OC(C)C)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1	245228834	GQAKSUCFVQTQEH-UMVBOHGHSA-N	476.532	2.312	0	40	JEAB	
CCc1ccc(N([C@H](C)C(=O)Nc2nnc(SCC(=O)OC)s2)S(C)(=O)=O)cc1	260762414	IMOMBPURSKBELV-LLVKDONJSA-N	458.587	2.159	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2cccc(Cl)c2)cc1	408625197	VVZIUPZFHQBKGR-UHFFFAOYSA-N	466.003	2.288	0	40	JEAB	
O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCO[C@@H](c2ccccc2F)C1	589656858	ZUHBQRVTTHDRHI-JOCHJYFZSA-N	477.558	2.271	0	40	JEAB	
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N(CCO)CCO	1241233	FDPDBTYWMQABGP-UHFFFAOYSA-N	459.593	2.231	0	40	JEAB	
Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1	1363454	FUWULTAYDOLCTJ-KRWDZBQOSA-N	465.597	2.285	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	3395148	OCRKGEJOZFDSTH-UHFFFAOYSA-N	462.524	2.074	0	40	JEAB	
COc1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1	4195131	DPFKIHTXPNGFQV-UHFFFAOYSA-N	452.463	2.454	0	40	JEAB	
CCOCCCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(O)cc1	6600067	NFKAAJSTSPSHTP-IBGZPJMESA-N	489.598	2.199	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O	8634965	KEDFIAAUBLSFKY-OAQYLSRUSA-N	491.317	2.452	0	40	JEAB	
CCCOc1ccc(C(F)(F)F)cc1NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	8746407	WSLQYDGVNSTGDN-UHFFFAOYSA-N	453.421	2.270	0	40	JEAB	
COc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1S(=O)(=O)N(C)C	9223837	UTSYXGIZELQVOF-UHFFFAOYSA-N	469.566	2.211	0	40	JEAB	
CCCn1nc(C(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O	9454808	LPJIOSRXPRKPMR-OAHLLOKOSA-N	486.550	2.241	0	40	JEAB	
C[C@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F	9634582	ILIDTOYJTAGUPC-JTQLQIEISA-N	482.463	2.375	0	40	JEAB	
O=C(NCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1cccc(F)c1	9729995	YNIRLMAMAWQKLB-UHFFFAOYSA-N	469.904	2.104	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(C[C@@H]3CCCO3)c(=O)c2[C@]12C(=O)N(CC(C)C)c1ccccc12	9742883	RRDQFYUVLAQLSG-SOKVYYICSA-N	493.560	2.360	0	40	JEAB	
O=C(Cn1cnc2c(cnn2CCO)c1=O)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1	10188030	IXMGSALZTKPHMZ-SFHVURJKSA-N	466.498	2.164	0	40	JEAB	
COCCN(C(=O)CSCc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12867124	MXCDNIUWLQZKKP-UHFFFAOYSA-N	454.552	2.080	0	40	JEAB	
CC(=O)c1cccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1	12878185	OBYKDNMSCLOROM-UHFFFAOYSA-N	455.540	2.258	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	12916508	HGKBDECRZGGVGH-UHFFFAOYSA-N	452.479	2.453	0	40	JEAB	
CCC[C@H](C(=O)NCc1ccco1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150978	MBVVNSXCVKRSOJ-TZIWHRDSSA-N	495.573	2.190	0	40	JEAB	
O=S(=O)(c1cc(F)ccc1F)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1	15884163	PWUKKUOZKAZCRS-UHFFFAOYSA-N	475.456	2.139	0	40	JEAB	
CSc1nc2nc(C)c(CCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)c(C)n2n1	17846795	CFTDCIYFTGTICL-UHFFFAOYSA-N	488.639	2.070	0	40	JEAB	
COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1	20477520	ZURRHMRSYMDKBJ-UHFFFAOYSA-N	455.559	2.007	0	40	JEAB	
COc1ccc(CC[C@@]2(C)NC(=O)N(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1	21933199	NMWHEBPSAQJKDV-AREMUKBSSA-N	480.565	2.442	0	40	JEAB	
CN(Cc1cnn(-c2ccccc2)c1)C(=O)COC(=O)C1(CC(=O)N2CCOCC2)CCCC1	22068621	IOJFBCCIYIVUDB-UHFFFAOYSA-N	468.554	2.183	0	40	JEAB	
COc1cc2ncn(CC(=O)N[C@@H](CCSC)C(=O)Nc3nc(C)cs3)c(=O)c2cc1OC	32124429	FYPJCOQIEIALFW-AWEZNQCLSA-N	491.595	2.055	0	40	JEAB	biogenic
Cc1ccc(-c2noc(CN3CCN(C(=O)CCNS(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1	32889452	AZNOKPIDSORVFM-UHFFFAOYSA-N	487.557	2.197	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccn2)cc1[C@]1(C)NC(=O)NC1=O	32927776	RQTJEFHFBZPQBG-OFNKIYASSA-N	466.519	2.213	0	40	JEAB	
Cc1ccn2c(=O)c(Cc3nnc(SCC(=O)NCc4nc5ccccc5[nH]4)n3C)c(C)nc2c1	33320749	YMKMYZGCSOYIIL-UHFFFAOYSA-N	488.577	2.315	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3nc4ccccc4[nH]3)c2)CC1	34863230	MZTBZNLOTOIFKL-UHFFFAOYSA-N	461.975	2.473	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2OCC)CC(=O)N3)CC1	38828248	QSTXKYVGDXTXDO-HNNXBMFYSA-N	483.525	2.013	0	40	JEAB	
COc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccc(OC)cc4OC)nc23)c1	49008394	SDLWDYOOQBFSJT-UHFFFAOYSA-N	451.439	2.348	0	40	JEAB	
CCOC(=O)[C@@H]1[C@@H](c2ccccc2I)NC(=O)N[C@]1(O)C(F)(F)F	57531243	PREGPYDFWYVQHQ-OPQQBVKSSA-N	458.174	2.075	0	40	JEAB	
Cc1ccccc1N(CCCC(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21)S(C)(=O)=O	222670656	HPEOOSUZRODODZ-UHFFFAOYSA-N	479.624	2.381	0	40	JEAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)C(=O)NCCC2=CCCCC2)cc1	222967926	ALVQNSPILFDXCW-SFHVURJKSA-N	465.616	2.310	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	225208728	NZTGAGWLRPYPFE-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
COc1ccc(COC(=O)[C@@H]2[C@@H]3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3[S@](=O)C2(C)C)cc1	1569995736	OGZBFPRHAFNOAB-WZSGQGJSSA-N	469.559	2.191	0	40	JEAB	
COCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc2c1=O	6905309	JUQKSHPODBXCLQ-UHFFFAOYSA-N	458.565	2.423	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	8815796	LYRQNFFXJNTQMC-UHFFFAOYSA-N	471.516	2.271	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)n(C)c1=O	9199273	ZFCHNCTUQXJYEB-UHFFFAOYSA-N	477.546	2.244	0	40	JEAB	
Cc1csc(CC(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)CC2)n1	9385953	SBDFBPOPBWFDNV-UHFFFAOYSA-N	483.015	2.073	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCCCC(=O)c3ccc(F)cc3)c2)CC1	9390568	WOLAZUJGMNVNIM-UHFFFAOYSA-N	476.526	2.498	0	40	JEAB	
Nc1c(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1	9469084	NHADDVBJNKZWDZ-UHFFFAOYSA-N	461.507	2.071	0	40	JEAB	
COc1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1S(=O)(=O)N1CCOCC1	9499789	SKZXBUIRWWEUNA-OAQYLSRUSA-N	473.595	2.283	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCOc1ccccc1C	9630743	YFMFQJBQYUCHHJ-UHFFFAOYSA-N	476.551	2.275	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C[C@H](NC(C)=O)c1ccccc1)n2CCC	9670059	RVQSRJYURNYOIJ-SFHVURJKSA-N	469.542	2.407	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)CC1	12517358	XGXQKNOXJRSXHM-SANMLTNESA-N	462.550	2.300	0	40	JEAB	
O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	12682611	DBFIMWHRGOCFBJ-UHFFFAOYSA-N	470.551	2.283	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(S(=O)(=O)c2cccs2)CC1	12683433	HZLGERVASBNOHL-UHFFFAOYSA-N	497.664	2.460	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3CN(Cc4ccccc4)CCO3)CC2)cc1	12783570	ZQWRYBRINPRQAS-QHCPKHFHSA-N	487.622	2.113	0	40	JEAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(Cl)c1	12856431	ZQQUEDHARSKNMS-CYBMUJFWSA-N	468.915	2.350	0	40	JEAB	
CCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12858891	DHBDLNLUDPUSIT-MRXNPFEDSA-N	481.940	2.227	0	40	JEAB	
CCOc1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc1S(=O)(=O)N1CCCC1	12860394	HGIXNESMEWQCNW-UHFFFAOYSA-N	462.557	2.224	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(S[C@H](C)C(=O)Nc3ccnn3C(C)C)nc2c1	12937688	MALSVSLQGFGMDQ-ZIAGYGMSSA-N	473.555	2.461	0	40	JEAB	
Nc1c(N(Cc2ccco2)C(=O)Cc2ccc3c(c2)OCCO3)c(=O)[nH]c(=O)n1Cc1ccccc1	13109976	VGPOEJYYMSEVKA-UHFFFAOYSA-N	488.500	2.307	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1OC	13720416	QSWUWQBCWSGYLU-UHFFFAOYSA-N	454.526	2.207	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccccc2Cl)c(=O)[nH]c1=O	14670181	MFWCWOLHUWKVTH-UHFFFAOYSA-N	463.966	2.381	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)ccc21	15670050	WLUZJEDNXIYUNU-UHFFFAOYSA-N	460.531	2.197	0	40	JEAB	
COc1cc(C(=O)NCC(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)ccc1OC(F)F	18958646	MQOAFBWWCSWARS-UHFFFAOYSA-N	495.454	2.058	0	40	JEAB	
NC(=O)c1cc(NC(=O)COC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc(C(N)=O)c1	21543727	XSADINYZWHICSB-OAQYLSRUSA-N	487.468	2.134	0	40	JEAB	
O=C([C@@H]1CN(C(=O)CCc2nc(-c3ccsc3)no2)c2ccccc2O1)N1CCOCC1	24283177	BPUCDEJWSHHWOJ-SFHVURJKSA-N	454.508	2.384	0	40	JEAB	
COc1ccc(Cc2nn3c(=O)/c(=C\c4cc(Br)ccc4OC)sc3nc2=O)cc1	27021461	AUGJUKDNWNOJBD-WOJGMQOQSA-N	486.347	2.429	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1Cl	44901494	OBWDUCSTAAKBKR-UHFFFAOYSA-N	495.970	2.336	0	40	JEAB	
COc1ccc(CCNC(=O)Nc2nnc(SCC(=O)NC[C@H]3CCCO3)s2)cc1	49362887	DIEAXLCKPYOBPK-OAHLLOKOSA-N	451.574	2.298	0	40	JEAB	
COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCC1(c2cccs2)CCOCC1	49521431	MJJKQVOUCKVDGJ-UHFFFAOYSA-N	493.607	2.100	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)CC1	67300759	SNINKRZDYLIOME-UHFFFAOYSA-N	476.961	2.144	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222505795	VPNNVZBDSBGFOX-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
C[C@@H](C(=O)NCCCO)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222782244	WCXFSBIVARBJRC-SFHVURJKSA-N	496.029	2.018	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223130438	PXUIJEFTOTYEHE-QGZVFWFLSA-N	463.943	2.038	0	40	JEAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225088384	XMTOHSLABPVQEE-IBGZPJMESA-N	457.552	2.165	0	40	JEAB	
NC(=O)Cc1csc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n1	604418607	GNPOUDFCCLVPND-FQEVSTJZSA-N	461.503	2.315	0	40	JEAB	
O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	3464696	DOIOALQHSXBINK-UHFFFAOYSA-N	481.361	2.236	0	40	JEAB	aggregator
Cc1occc1-c1nnc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)n1N	8766715	REMUGCCZXZCDMZ-HNNXBMFYSA-N	453.590	2.001	0	40	JEAB	
CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O	8936114	CDEQNKULXJKPBQ-FQEVSTJZSA-N	462.506	2.451	0	40	JEAB	
CCN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O	8936122	CDEQNKULXJKPBQ-HXUWFJFHSA-N	462.506	2.451	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)Cc2c(C)noc2C)c1	9224231	YYLBHDWXIMKWEF-UHFFFAOYSA-N	463.604	2.255	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CSc2nnnn2C2CCCC2)cc1	9376135	ITQUSTIAQLTAGT-UHFFFAOYSA-N	452.606	2.227	0	40	JEAB	
Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc12	9492953	XNJDUERNEXFOGJ-INIZCTEOSA-N	497.602	2.079	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)c(OC)c1	9539663	RDGDSUPMXBBWIZ-KRWDZBQOSA-N	466.487	2.178	0	40	JEAB	
CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O)[C@H]1CCS(=O)(=O)C1	9647790	QLCQPLULCOWIHH-KHJUTWJGSA-N	461.540	2.014	0	40	JEAB	
COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2N)cc1OC	9677950	SHRORDMBFWZBJQ-UHFFFAOYSA-N	452.515	2.106	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nncn2-c2ccccc2F)c(N)n(Cc2ccccc2)c1=O	9847234	GZYJZGPLZOIUTM-UHFFFAOYSA-N	480.525	2.355	0	40	JEAB	
Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)c1	10021556	AVKWMGDZAIJXSW-UHFFFAOYSA-N	453.417	2.090	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCCCC3)n2C[C@H](O)COc2ccc(Cl)cc2Cl)n(C)c1=O	10386188	YKYVPYKPZZDRMW-AWEZNQCLSA-N	482.368	2.171	0	40	JEAB	
COc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1	10715584	ARSUZNJUZCBHJL-UHFFFAOYSA-N	468.915	2.165	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N[C@H]1CCS(=O)(=O)C1	12408090	XDNBIALEWKPTKN-YJBOKZPZSA-N	460.581	2.145	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)NCc3ccco3)n2N)c1	12569086	LPZVASRTYXFELE-CQSZACIVSA-N	478.600	2.079	0	40	JEAB	
CCOc1ccc(OCCOC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	12948117	BJEIRQONMYZJLH-UHFFFAOYSA-N	450.513	2.286	0	40	JEAB	
COc1ccccc1OCCNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1F	13010653	JLRWCCBQIZXXHU-INIZCTEOSA-N	456.561	2.430	0	40	JEAB	
O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1)NC[C@@H]1CCCO1	13503164	XXOMJBRVPXSLQM-SFHVURJKSA-N	483.949	2.086	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c(C)c1	14184818	CARJEGBIZZLZPT-QHCPKHFHSA-N	479.566	2.346	0	40	JEAB	
O=C(N[C@H]1CCSc2c(F)cccc21)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	14241651	VEZMVQUWBBRBNK-KDOFPFPSSA-N	484.596	2.258	0	40	JEAB	
COc1ccc(C(=O)N2CCN(CCOc3cccc(CN(C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1	15069210	DDMZPDNDJPOUPX-QHCPKHFHSA-N	480.609	2.242	0	40	JEAB	
CCOc1ccccc1NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C	15280794	LEMKQMVGGYHBPK-UHFFFAOYSA-N	457.556	2.454	0	40	JEAB	
O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1	23717897	XRLIXFIEIFKUEF-UHFFFAOYSA-N	454.980	2.249	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O	25052867	CAJYFFSOGNEBNO-RUZDIDTESA-N	490.472	2.344	0	40	JEAB	
COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCO5)C3=O)n2)cc1OC	25254779	WTPKOYVXDNYVHF-QHCPKHFHSA-N	466.450	2.492	0	40	JEAB	
CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2ccnc(C)n2)CC1	40146570	NTKRCQLDAXCUDR-UHFFFAOYSA-N	460.604	2.210	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3ccc(Br)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	55408294	NLVCQZRITMSFEJ-RBUKOAKNSA-N	465.369	2.472	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCO5)[C@@H]3C2=O)cc1Cl	101168915	XAXXYCDWYGFSQR-ROUUACIJSA-N	457.830	2.009	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@@H]43)n2)c(OC)c1	101272570	OEAMWEWOQHOXKL-ZWKOTPCHSA-N	452.402	2.386	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1C[C@@H]1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1	104690140	KIRQYKCLZNJADX-ZFJWPNLUSA-N	492.619	2.184	0	40	JEAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1	224191460	LWFOMLOUOJSJAA-GOSISDBHSA-N	471.579	2.329	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)c2ccccc2O1	226084731	KMRPWNMSIJDGLO-VGSWGCGISA-N	488.562	2.372	0	40	JEAB	
CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@H]23)ccc1O	239284677	BWSWDBNLAXXHNC-DWRVRJLRSA-N	516.597	2.489	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)cc1	408668525	VAWMJBJPUOQAHN-UHFFFAOYSA-N	463.402	2.366	0	40	JEAB	
O=C1CN(CC2CC2)Cc2ccccc2OCC=C[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	958317890	WTUYBFWLTORJAQ-WPFOTENUSA-N	467.610	2.295	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(S(=O)(=O)C1CCOCC1)CC2	1549167461	OYALZFKXGIASJT-QFIPXVFZSA-N	489.638	2.210	0	40	JEAB	
OC[C@@H](O)[C@H]1OCCCCCCOc2cccc(c2)N(CC2CCCCC2)C[C@@H](O)[C@H]1O	2037972613	HGHLFIRWWCXRTA-ZGFBMJKBSA-N	451.604	2.486	0	40	JEAB	
COCCNC(=O)[C@H]1C[C@@H](NC(=O)Nc2ccc(F)c(F)c2)[C@H](c2cnc(C(C)C)[nH]2)[C@@H]1O	2332241800	KHFGJDRRMXGSSU-UONJOCPKSA-N	465.501	2.229	0	40	JEAB	
CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCC3)C2)cc1	800136	YQFWUUIEPKNVIC-KRWDZBQOSA-N	471.645	2.080	0	40	JEAB	
Cc1cc2oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(C)c2c2occ(C(C)(C)C)c12	9305274	CTHHEFNWRQAARW-HZPDHXFCSA-N	461.536	2.270	0	40	JEAB	
O=C(NCCc1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	9319868	JGBSXCWIBDPEFT-UHFFFAOYSA-N	494.529	2.401	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2nc3ccsc3c(=O)[nH]2)c1	9465190	GGNSDPCEINYIMC-UHFFFAOYSA-N	462.553	2.192	0	40	JEAB	
COC(=O)c1ccc2c(=O)[nH]c(COC(=O)[C@@H](C(C)C)N3C(=O)c4ccccc4C3=O)nc2c1	9467073	CJEZZSIWRFNUAW-LJQANCHMSA-N	463.446	2.074	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(OC)cc5)CC4)ncnc32)cc1	9851476	UUDKHQRNYSASTQ-UHFFFAOYSA-N	489.536	2.345	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1Cl	9974692	HSSCLBDDPIZXLI-CQSZACIVSA-N	451.932	2.487	0	40	JEAB	
Cc1ccc2c(c1)C(=O)N(CCC(=O)NCc1ccc(CS(=O)(=O)NC(C)C)cc1)C2=O	10748511	NEXVUGBAJJLDCX-UHFFFAOYSA-N	457.552	2.125	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@@H]2CC(=O)N(c3ccc(C)c(F)c3)C2)c(=O)[nH]c1=O	12945053	WQDBZDILGRJMHI-MRXNPFEDSA-N	473.549	2.409	0	40	JEAB	
COc1ccc(C(=O)N2CCC(NC(=O)[C@H](Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)cc1	13085414	XWNDKMVJEUOJCB-QFIPXVFZSA-N	483.565	2.181	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@@H](C)NC(=O)c2ccc(Cl)cc2)c1	13113430	PPHYAKXRJNIVBH-GFCCVEGCSA-N	476.869	2.213	0	40	JEAB	
COc1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1	13501958	QIIYOAUMPOEKGF-INIZCTEOSA-N	476.555	2.207	0	40	JEAB	
CCC[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503334	IGPWBSKWHJOVPF-GMAHTHKFSA-N	487.622	2.458	0	40	JEAB	
COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2)c1	17135360	IVYUWMSKFCTBOB-UHFFFAOYSA-N	478.534	2.283	0	40	JEAB	
CCCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NCc2ccc(OC)cc2)c1=O	17286116	YVEUZGSGUGVZKF-UHFFFAOYSA-N	480.565	2.185	0	40	JEAB	
O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	18081905	HANNCMSMELJBLR-UHFFFAOYSA-N	497.504	2.362	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc(Cl)c1	19856165	WIMMWQCBQCEZRP-UHFFFAOYSA-N	451.932	2.217	0	40	JEAB	
O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(C/C=C/c2ccccc2)CC1	20746169	ZPJYMQSGBMOQNF-SNXGKTBFSA-N	490.560	2.474	0	40	JEAB	
COCCOc1ccc(S(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1	23148878	GLQUMDNWGGIGTO-MRXNPFEDSA-N	461.540	2.096	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(Cc2ccccc2)CC1	23230406	NXZKVNRWXCVDHU-UHFFFAOYSA-N	485.635	2.436	0	40	JEAB	
O=C(NCc1ccc(Cn2cncn2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	32868941	LVOBCYSJINGGHF-HXUWFJFHSA-N	459.959	2.449	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CC(=O)N3)C1	36069606	NBIVQWCETDHHSL-AAEUAGOBSA-N	491.907	2.406	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccc(O)cc2)CC1	57911453	HLUBOOHKGQYAAJ-SFHVURJKSA-N	458.584	2.326	0	40	JEAB	
Cc1cc(=O)c(C(=O)N(C)CCCOc2cccc(S(C)(=O)=O)c2)nn1-c1ccccc1	58202628	CEMWXDYYOLRMNW-UHFFFAOYSA-N	455.536	2.486	0	40	JEAB	
COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1NS(=O)(=O)C[C@]12CC[C@@H](CC1=O)C2(C)C	102450368	XAJFKQLJZKAPML-LBUQITIBSA-N	498.623	2.150	0	40	JEAB	
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@H]1O	108646764	BTCRKOKVYTVOLU-BAHGYDIPSA-N	464.942	2.004	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223801555	DVGGLNDDXAYTIW-MRXNPFEDSA-N	482.553	2.131	0	40	JEAB	
CC(C)n1c(=O)sc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc21	224273477	CXNHXASUPAVPEF-UHFFFAOYSA-N	499.636	2.252	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)s1	224830162	WVBAGEGYNACFJG-LBPRGKRZSA-N	458.587	2.213	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)s1	225632433	AFTFCGYVHNFVIR-GFCCVEGCSA-N	458.587	2.213	0	40	JEAB	
CC(C)CN1C(=O)C2(CCN(C(=O)Cn3cccnc3=O)CC2)C[C@H]1Cc1ccc(F)cc1	257209496	BQQSFZNPALUJQH-OAQYLSRUSA-N	454.546	2.491	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1Cl	408594808	QUMOXGMCQYWCDI-INIZCTEOSA-N	451.976	2.360	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@]1(O)COc1cccc(F)c1F	585288169	YOCKHLAHZDVILJ-URXFXBBRSA-N	466.500	2.312	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	2049530	GYDVITGTHKSDSO-BHSBJAHRSA-N	496.516	2.401	0	40	JEAB	
O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)NCCN1C(=O)CSC1=O	2623819	RCXSLWIGDXMJAD-UHFFFAOYSA-N	456.347	2.138	0	40	JEAB	
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCC1	8692346	PMGAFCXDTLZALR-UHFFFAOYSA-N	452.573	2.022	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O	8825943	LQJWAHQVVRGCMW-UHFFFAOYSA-N	455.540	2.074	0	40	JEAB	
CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1	8937561	NUMDMNKXEMYVRD-QFIPXVFZSA-N	460.437	2.396	0	40	JEAB	
C[C@H]1CCc2sc3c(c2C1)-c1ncnn1-c1nnc(SCC(=O)NC[C@@H]2CCCO2)n1-3	9307402	KDEDPWIBKQWIFJ-RYUDHWBXSA-N	457.585	2.402	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1	9439081	GZPHYNOWBRSFQH-DEOSSOPVSA-N	484.578	2.439	0	40	JEAB	
O=C(Cc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9643665	GCCYMYFDIJWWQU-UHFFFAOYSA-N	479.986	2.379	0	40	JEAB	
CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9783147	PNVSPWZLARYNGM-FQEVSTJZSA-N	491.635	2.153	0	40	JEAB	
COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc(N4C(=O)[C@H](C)CS4(=O)=O)cc3)c2c1	11904164	ZWLHZTJYDMLURE-CQSZACIVSA-N	491.591	2.318	0	40	JEAB	
C[C@H]1Oc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)cc2NC1=O	12417133	NIBHQOGQHPWJCS-CQSZACIVSA-N	465.553	2.381	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1	13502827	AHTXGDQMEWWTOW-NZQKXSOJSA-N	491.585	2.457	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(CNC(=O)[C@H]2Cc3ccccc3CN2)CC1	13549619	JCCHNSQJGGOCAS-XLFAKXAQSA-N	463.578	2.436	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)[C@H]1CCS(=O)(=O)C1	14237344	BZFXRWQZGWNPFT-LPHOPBHVSA-N	498.557	2.064	0	40	JEAB	
COCc1cnc2c(c1SCC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n(C)c(=O)n2C	15883777	JJQYZNYTRAQVJR-UHFFFAOYSA-N	484.456	2.408	0	40	JEAB	
COc1cn(CC(=O)Nc2cccc(F)c2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	16974542	GNFMELKILMGCIF-UHFFFAOYSA-N	468.485	2.186	0	40	JEAB	
COc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(C)c1	17135587	PWDGYAGYEAQTKV-UHFFFAOYSA-N	478.534	2.283	0	40	JEAB	
CC1(C)CS(=O)(=O)N(c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1=O	19797422	MOVJZXFZHUFDLC-UHFFFAOYSA-N	485.562	2.076	0	40	JEAB	
COc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1OC	22529427	OLQXNWDEJRHWGV-UHFFFAOYSA-N	464.540	2.006	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)NCCNC(=O)c2cccc(OC)c2)s1	23149660	FYFPTOJCEQJVEW-UHFFFAOYSA-N	468.601	2.016	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23866341	JEICRLCKZAAQRR-UHFFFAOYSA-N	477.608	2.222	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1CCS[C@@H]1c1ccccc1F	35351413	KIBXHWINRWTNRX-LJQANCHMSA-N	455.602	2.468	0	40	JEAB	
O=C(CNc1ccc(Cl)cc1C(=O)NC1CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	62566614	SMYFOAZCSCUYPP-UHFFFAOYSA-N	492.985	2.304	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	67689568	DFPBKZMJQNTVCA-HSZRJFAPSA-N	484.528	2.446	0	40	JEAB	
COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccco4)CC3)O2)c1	96036646	YVRWQYSAWGOGJK-FQEVSTJZSA-N	450.495	2.331	0	40	JEAB	
CCN1C(=O)/C(=c2\s/c(=C3\Sc4ccccc4N3C)c(=O)n2Cc2ccccc2)N(C)C1=S	100499506	KNNRPNIOAKYFGM-YLRGQORSSA-N	494.667	2.453	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(S(N)(=O)=O)ccc21	100876862	WXVZFYFIGUGWLM-GYHWCHFESA-N	485.543	2.426	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)N[C@H](C)CCc4ccccc4)c(=O)c3s2)C1	106613722	QOALHJYSXNYQNB-IEBWSBKVSA-N	496.637	2.343	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	222474760	JFNAHLKZYSAOCD-SFHVURJKSA-N	489.594	2.086	0	40	JEAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccccc3CN3CCOCC3)s2)c1	222900551	SPTYJZAXSMBHKD-UHFFFAOYSA-N	487.607	2.410	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223475014	AKVDOWQBYMMQSE-OAQYLSRUSA-N	461.584	2.057	0	40	JEAB	
CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223539521	ICNZOUMPVJBKER-SFHVURJKSA-N	471.579	2.207	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223576502	DXPGRXAUNXOPRH-IBGZPJMESA-N	460.600	2.161	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c2ccccc2O1	226084005	ZDZSCGKCSYCQJN-IIBYNOLFSA-N	474.535	2.063	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3	227146717	AHRVUJMZKAJYSS-WEFCIBEYSA-N	467.566	2.260	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)Cc1ccccc1	408619511	IEGKGBHQSCHGRT-UHFFFAOYSA-N	475.611	2.033	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)cc2)c(Cl)c1	408635675	GZTSVGBAIYCFEW-UHFFFAOYSA-N	456.948	2.011	0	40	JEAB	
Cc1cccc(N2CN=c3s/c(=C\c4ccc(I)o4)c(=O)n3C2)c1	2248015	DIPXOJHOWIBPNB-ZSOIEALJSA-N	451.289	2.299	0	40	JEAB	
COc1ccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1OC	6152639	KBOXGFHMOWEHSP-UHFFFAOYSA-N	460.556	2.090	0	40	JEAB	
COc1ccc(/C=C/C(=O)OCCOc2ccccc2F)cc1S(=O)(=O)N1CCOCC1	9127723	SXPWZFUQEQRFQW-VQHVLOKHSA-N	465.499	2.491	0	40	JEAB	
COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c(OC)c1	9278129	BJBJRLZSBBGJBY-UHFFFAOYSA-N	454.874	2.346	0	40	JEAB	
CN1CCC(N(C)C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)CC1	9561816	NALBRGGSORKQQJ-UHFFFAOYSA-N	456.612	2.364	0	40	JEAB	
O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCc1ccccc1F	9747239	UVGHGLGEUGWEHU-INIZCTEOSA-N	453.561	2.253	0	40	JEAB	
NC(=O)C1CCN(C(=O)CCc2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)CC1	9831509	NTETZGLQHYPSPG-UHFFFAOYSA-N	492.967	2.402	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2cc(Cl)ccc2OC)cc1OC	10111578	UHLQDKPXTIOZFG-UHFFFAOYSA-N	485.990	2.239	0	40	JEAB	
O=C(COC(=O)c1ccc2ccccc2n1)NCCNC(=O)COC(=O)c1ccc2ccccc2n1	10664110	PDTNCVRRZQYNLU-UHFFFAOYSA-N	486.484	2.029	0	40	JEAB	
Cc1ccc(COC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1	10799028	ADZNEAUYNMBHFA-GOSISDBHSA-N	459.973	2.473	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CCS(=O)(=O)c2ccc(Br)cc2)C1=O	10888793	OXMJMCLVCSBYFZ-LJQANCHMSA-N	481.324	2.419	0	40	JEAB	
COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)c1	11964021	GDVUZICQTUBQFO-UHFFFAOYSA-N	483.550	2.257	0	40	JEAB	
CN(Cc1cccs1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	12550991	PKWWMVRVMXQTQM-UHFFFAOYSA-N	465.597	2.414	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)sc(C(=O)N(C)C)c1C	13063341	FJQQAMRJDLWKQX-UHFFFAOYSA-N	485.566	2.242	0	40	JEAB	
CC(=O)N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)Oc2ccccc21	13110124	SYRBITOYBYKTPK-XMMPIXPASA-N	483.590	2.212	0	40	JEAB	
COc1cccc(CNC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1	13609972	IFXRLFYHTHQPCV-UHFFFAOYSA-N	477.558	2.058	0	40	JEAB	
O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	14245664	VIBGFZCLQYOXFR-SANMLTNESA-N	494.617	2.223	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1Cl	20006544	MXYBYOGDQRBMKT-NRFANRHFSA-N	496.029	2.077	0	40	JEAB	
COc1ccc(N2C[C@H](c3nnc(NC(=O)CS(=O)(=O)c4ccccc4)s3)CC2=O)cc1	20249020	RVIDHIKHLRYNSX-CQSZACIVSA-N	472.548	2.480	0	40	JEAB	
COC(=O)C1(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)CCCCCC1	24979420	OFGOKPXSZXZPRS-CSKARUKUSA-N	480.583	2.112	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)NCC(=O)Nc1ccc(F)c(F)c1	31084561	YTOQBRMHETXRJG-UHFFFAOYSA-N	480.537	2.113	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCCCCN1C(=O)c2ccccc2C1=O	32745246	OHZAIQQULRHDDB-NRFANRHFSA-N	470.547	2.383	0	40	JEAB	
COc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(OC)c([C@]3(C)NC(=O)NC3=O)c2)cc1	34894761	LFTXMCYJFITTPX-GCJKJVERSA-N	459.524	2.284	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc2c(c1)OCCCO2	36437855	KUVHVHOGUTWXIC-UHFFFAOYSA-N	471.579	2.282	0	40	JEAB	
C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	82046953	BEUOECKRMVYVFQ-WCJKSRRJSA-N	479.533	2.494	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)cc1	97943638	VSWISTCAGXPKGI-JOCHJYFZSA-N	461.522	2.465	0	40	JEAB	
CCOC(=O)CCN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	101262663	ZMEMPLSBDSDHMB-VKNCDAKJSA-N	485.587	2.258	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222890762	VBBWPWMNFLSIHA-INIZCTEOSA-N	482.002	2.320	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223030784	WETZGTPNGKEZSV-HXUWFJFHSA-N	491.610	2.332	0	40	JEAB	
COC(=O)c1ccc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1	254379832	KFZXKNXIHUOBTD-UHFFFAOYSA-N	453.476	2.178	0	40	JEAB	
CN1CCN(Cc2cccc(C(=O)NS(=O)(=O)c3ccc(Br)cc3)c2)CC1	257278774	ODPWVLZPBKKEGV-UHFFFAOYSA-N	452.374	2.315	0	40	JEAB	
COc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)c(OC)c1	408614328	AYMUZTGEQOJJGQ-UHFFFAOYSA-N	461.584	2.435	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	408660992	NXWYTGIYRROHLE-LRGYGIHKSA-N	456.495	2.012	0	40	JEAB	
CCc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Br)cc54)c(=O)n3C2)cc1	2246789	CZPHBCYTLQMMBF-ZCXUNETKSA-N	469.364	2.441	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1	3272892	YLEVTRNOLDBNTL-GOSISDBHSA-N	478.552	2.185	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccncc2)cc1	3393280	XZQBABUUFPDTMI-UHFFFAOYSA-N	481.559	2.218	0	40	JEAB	
CNC(=O)NC(=O)[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccccc1	3558581	OMSGUDKKIOMEDB-LJQANCHMSA-N	461.430	2.430	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1	8709049	PNFFMZQWEQDMJX-QFIPXVFZSA-N	458.540	2.123	0	40	JEAB	
C[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C	8876833	IKPLKVAJHQNTSE-MTSNRIFQSA-N	467.591	2.260	0	40	JEAB	biogenic
O=C([C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1)N1CCCCC1	8900043	PRACVRJYJPGLMU-QHCPKHFHSA-N	499.589	2.128	0	40	JEAB	
COc1ccc(C(=O)NCCc2nnc(SCC(=O)N3CCc4ccccc4C3)n2C)cc1	9263221	KRHKCMIIRHRRHY-UHFFFAOYSA-N	465.579	2.473	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc4C3)n2C)cc1	9263245	MQAFBHLTCGQFCZ-UHFFFAOYSA-N	451.552	2.431	0	40	JEAB	
CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)Nc1nccs1	9435291	RKXSHIZALYTCKD-KRWDZBQOSA-N	468.576	2.462	0	40	JEAB	
Cn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1	9516326	QBEURKNZZLVWFK-GOSISDBHSA-N	457.581	2.185	0	40	JEAB	
CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1C1CC1	9593632	DIJURDMIYVVVDW-CQSZACIVSA-N	465.601	2.316	0	40	JEAB	
Cc1nc2ccccc2n1CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9604262	MEPIKZPXMPTAFV-UHFFFAOYSA-N	484.578	2.333	0	40	JEAB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(C(=O)OC)Nc3nnnn32)ccc1O	10232378	LDTDEPKKTGWIKA-FQEVSTJZSA-N	481.465	2.120	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)CC1	10665927	PDGMKGJJWXIBOO-UHFFFAOYSA-N	479.946	2.461	0	40	JEAB	
O=C(NCCCn1cnc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	12800834	FJLDBZWHEYPDNK-UHFFFAOYSA-N	497.621	2.478	0	40	JEAB	
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)CCn1c(=O)cnc2ccccc21	12844638	BCAMGJBHLFKSQQ-UHFFFAOYSA-N	482.484	2.494	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)C[C@@H](C)O1	13147240	CCLKPEPLGJOKKW-IYBDPMFKSA-N	471.535	2.109	0	40	JEAB	
COCCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1	13509323	VMUMIYKRTILMNB-XMMPIXPASA-N	474.521	2.372	0	40	JEAB	
O=C(N[C@@H](CN1CCOCC1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	14083843	HHJCFEHVVLOFMZ-PMACEKPBSA-N	463.625	2.339	0	40	JEAB	
COCCN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1	14240934	BAAVFAQTMXLZIB-CQSZACIVSA-N	456.615	2.096	0	40	JEAB	
COc1ccc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1S(=O)(=O)N1CCCC1	15312498	KONKPVVREWKHIL-UHFFFAOYSA-N	481.596	2.291	0	40	JEAB	
CNC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2O1	15617152	ZGJNUXZAVQACHS-HXUWFJFHSA-N	477.970	2.281	0	40	JEAB	
COc1ccc(NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)/C=C/c2ccc(C)cc2)cc1OC	16975855	ULNSCVGAGVWBEX-PCUGXKRQSA-N	462.524	2.473	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1	18246154	LTZCJQGFFYPGAT-OOXOYOSASA-N	455.536	2.052	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cn3cnc4sc(CC)cc4c3=O)CC2)cc1	24527948	SKSVAMMEILFXJY-UHFFFAOYSA-N	490.607	2.161	0	40	JEAB	
CC[C@@H](c1nnc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1Cc1ccccc1)N(C)C	24762665	AFBKBOWXKNANFW-MSOLQXFVSA-N	465.645	2.077	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc2c1CC[C@H](C)C2	28850614	KJPJQVBIBXQECH-IHRRRGAJSA-N	476.551	2.316	0	40	JEAB	
COc1c2c(c(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)c3c1OCO3)CCN(C)C2	32124428	VRCUQZPISBRNJD-UHFFFAOYSA-N	452.442	2.349	0	40	JEAB	biogenic
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C)c4)c(=O)c3s2)C1	33141281	OJZBKMSZTBCYKN-OAHLLOKOSA-N	454.556	2.153	0	40	JEAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OC(C)=O	33702865	IMPRNDDXUOQWEZ-AUWJEWJLSA-N	473.394	2.391	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1	34793256	RKANNLXDXRUURI-YWFITGJYSA-N	466.490	2.334	0	40	JEAB	
COc1ccc(CNC(=O)Cn2nc3c4cc(-c5ccc(OC)cc5)nn4ccn3c2=O)cc1	38487561	WXWWJNIRZJHGQG-UHFFFAOYSA-N	458.478	2.144	0	40	JEAB	
CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)N1CCC[C@H]1C(=O)O	44563888	VGBYSJWNCPPTDJ-GJZGRUSLSA-N	452.508	2.178	0	40	JEAB	
O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1	54200995	LOSGGOQCAFSTHP-GOSISDBHSA-N	453.358	2.198	0	40	JEAB	
CCOc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	113938016	LZFZUKZUFLPLIV-UHFFFAOYSA-N	477.583	2.072	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1	138632472	YTLPKSUOWGAJMR-INIZCTEOSA-N	470.478	2.415	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2	222428454	UDIIVROTTQSRGB-KRWDZBQOSA-N	475.567	2.043	0	40	JEAB	
COc1ccc([C@H](CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)NS(C)(=O)=O)cc1	225953709	PNAWWPNBTPVHLM-NRFANRHFSA-N	459.568	2.479	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1NC(=O)c1ccccc1	408551667	LVGKQCNCRFRFER-UHFFFAOYSA-N	461.521	2.396	0	40	JEAB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1Cl	408671469	YESKOAWGSMCZQO-DIRVTVSLSA-N	467.703	2.391	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1	408704041	IVPFUTYEHTZTCF-UHFFFAOYSA-N	475.567	2.319	0	40	JEAB	
CC(=O)N1CCN(CCCc2ccc(C)o2)CC=CCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	2037971316	JDGMIMDVGPEDNY-TWJOJJKGSA-N	480.646	2.411	0	40	JEAB	
CCc1ccc(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(OC)cc2)cc1	917073	GYWIYLFOSWOIMS-KRWDZBQOSA-N	465.510	2.178	0	40	JEAB	
CN(C(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1	3334733	QNQMPEHRGWBDNH-UHFFFAOYSA-N	452.294	2.046	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1	3409399	JUQUBNXAZWHSQB-UHFFFAOYSA-N	454.552	2.433	0	40	JEAB	
O=C(c1ccc(Br)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	8751312	CMLJSTIYLPKBQO-UHFFFAOYSA-N	471.329	2.350	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2C)c1	8755326	AHYINBBRKDPQOY-CYBMUJFWSA-N	457.574	2.175	0	40	JEAB	
COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1	9493046	AOFJUBYILFMJRY-UHFFFAOYSA-N	468.963	2.108	0	40	JEAB	
CCCCc1nc(SCC(=O)N2CCCc3ccccc32)c2c(=O)n(C)c(=O)n(C)c2n1	9517428	AYPTYISCAPZNDY-UHFFFAOYSA-N	453.568	2.441	0	40	JEAB	
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	9664176	PUZCYWJKIZOPRZ-UHFFFAOYSA-N	454.512	2.384	0	40	JEAB	
COc1ccc(C2=NN(C(=O)Cn3cnc4c(cnn4CCO)c3=O)[C@H](c3ccc(C)cc3)C2)cc1	10188021	BKANDJUBFCWABR-QHCPKHFHSA-N	486.532	2.280	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)C1=O	12536821	NROVPEWIQRGRLF-HSZRJFAPSA-N	455.946	2.351	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O[C@@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	12866072	SENJQPCQFSBDAI-DXCKQFNASA-N	493.409	2.325	0	40	JEAB	
C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H]1CCCO1	12984433	AQICBUWXVCSGCX-CZUORRHYSA-N	451.467	2.169	0	40	JEAB	
O=C(Cn1cc(I)c(=O)c(I)c1)N1CCCCC1	13121581	DVAONWIYACOCLH-UHFFFAOYSA-N	472.064	2.070	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3COc4ccc(Cl)cc4C3)CC2)cc1	15604291	VTXPZUPCXUZTRQ-MRXNPFEDSA-N	450.944	2.433	0	40	JEAB	
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	19867475	LDOCKXMKPKFZSU-UHFFFAOYSA-N	480.612	2.356	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)NCCCN1CCOCC1)OCO3	19940457	QRQOJWILUTYUHF-UHFFFAOYSA-N	484.578	2.449	0	40	JEAB	
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1	20032810	DUHNVMKKDPFRST-UHFFFAOYSA-N	489.575	2.138	0	40	JEAB	
CCOC(=O)c1sc2nc([C@@H](C)Sc3nnnn3C[C@H]3CCCO3)[nH]c(=O)c2c1C	21739468	GBHTWAGSUHDULS-GHMZBOCLSA-N	450.546	2.489	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C	23909396	JQNYDOFANKIQPK-UHFFFAOYSA-N	466.567	2.444	0	40	JEAB	
O=C1/C(=C/NC[C@@H]2CCCO2)c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1	25561392	AYYNLWFOQVMCLE-SNAUHIFDSA-N	497.573	2.004	0	40	JEAB	
O=C(CN1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1)N1CCCCCC1	31493482	RNKZJSMNTGSXOH-UHFFFAOYSA-N	455.603	2.477	0	40	JEAB	
C[C@H]1Cc2cc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)ccc2N1S(C)(=O)=O	32835946	QVFKREKPOHUNCZ-NSHDSACASA-N	453.446	2.389	0	40	JEAB	
Cc1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1	32894924	QZNQTELBOGYOHL-OAHLLOKOSA-N	492.985	2.313	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O	33000626	XODNMWPXHKECQD-RUZDIDTESA-N	480.521	2.020	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N(C1=CCCCC1)C1CC1	35286858	HFVCPKGKLXQJGE-UHFFFAOYSA-N	461.584	2.213	0	40	JEAB	
COCCn1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57640481	WEJNBRGXWNUHGW-UHFFFAOYSA-N	476.537	2.443	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCN(C(=O)c2ccc[nH]c2=O)CC1)c1ccccc1	58105949	YSEKFTDEFFEGLW-QHCPKHFHSA-N	472.545	2.091	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	59418432	QFLVXPHQHTYGDW-DUBROFONSA-N	497.573	2.475	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]32)cc1OC	101169743	COCYBWVCJDIOMQ-MSOLQXFVSA-N	461.837	2.428	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccccc3Cl)CC2=O)cc1OC	139051018	NGIAKLNABVILQC-CQSZACIVSA-N	475.885	2.032	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222605066	YXLZZTMZVZDPRV-CQSZACIVSA-N	485.965	2.417	0	40	JEAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1	223699474	ZWDATFPUZNOQFG-IBGZPJMESA-N	478.523	2.452	0	40	JEAB	
Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21	225676459	IGXALAAXZZMSQK-UHFFFAOYSA-N	453.567	2.185	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1OC	226036790	CBEDBVWYXBWYMT-UHFFFAOYSA-N	482.555	2.009	0	40	JEAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)Nc1ccc(F)cc1	408616373	YEKOXYOHBWAZLJ-KKSFZXQISA-N	455.486	2.491	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccccc2)cc1	408616808	CESBFRYILVDRBJ-UHFFFAOYSA-N	461.584	2.119	0	40	JEAB	
COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408784474	SXXJFBRXWUPPRV-UHFFFAOYSA-N	450.557	2.090	0	40	JEAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)C[C@H]2CCCCO2)CCO1)N1CCOCC1	585284425	KVIBRQDSOYVGTB-ZJSXRUAMSA-N	464.534	2.010	0	40	JEAB	
O=C(c1ccco1)N1CCN(C(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)s2)CC1	642577593	GNVZTYCUXOKRPS-UHFFFAOYSA-N	496.545	2.131	0	40	JEAB	
COCCN1C(=O)CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)n2nccc21	1772596371	BDGJNDQRIXGSJH-UHFFFAOYSA-N	472.489	2.465	0	40	JEAB	
O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@@H]1CCS(=O)(=O)C1	8706632	UUKRNDNPPCAVLA-CQSZACIVSA-N	466.537	2.022	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	8790783	XBLIIVRKXYZZPP-DOGKRZLPSA-N	467.909	2.168	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1	9118134	ZMMBSPZNMPIXCN-UHFFFAOYSA-N	474.602	2.179	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N=c3[nH]c4ccccc4[nH]3)CC2=O)cc1	9222590	CBDKUAPJKFPHRO-HNNXBMFYSA-N	455.540	2.007	0	40	JEAB	
COc1ccc(NC(=O)Cn2nnc(-c3cccc(F)c3)n2)cc1S(=O)(=O)N1CCCCC1	9222629	ZQXAENSFSSYBJL-UHFFFAOYSA-N	474.518	2.301	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1	9256426	DLXRXTHVOCZTSU-HXUWFJFHSA-N	473.551	2.448	0	40	JEAB	
COc1cc2c(cc1OC)CN([C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N3CCOCC3)c1)CC2	9283652	SSUMWUCRCBLSAR-KRWDZBQOSA-N	489.594	2.110	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NCC1CCCCC1	9442148	RNBKXTGTUSJHHQ-OAHLLOKOSA-N	456.536	2.088	0	40	JEAB	
CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)NC[C@H](c2ccco2)N(C)C)c1)c1ccco1	9595060	BRUKGWFIXJVMSZ-VQTJNVASSA-N	474.583	2.487	0	40	JEAB	
CN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1	9612421	ATEZSLAFDQKFQN-IBGZPJMESA-N	453.520	2.342	0	40	JEAB	
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)NCC(=O)Nc1ccc(F)cc1	9690679	CGCVWJYOYBTYGE-FQEVSTJZSA-N	465.428	2.156	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)cc1	9712029	ZTGOPKMBMFOLKM-UHFFFAOYSA-N	472.611	2.167	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	9741189	QMNHJCPKYBMDID-LJQANCHMSA-N	491.541	2.237	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc(=O)c6ccccc6o5)CC4)ncnc32)cc1	10256420	QTZGMQFNXGAVMA-UHFFFAOYSA-N	483.488	2.288	0	40	JEAB	
O=C(c1ccco1)N1CCN(C(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)CC1	12194760	VLBIGVGOSFQNRW-UHFFFAOYSA-N	451.932	2.461	0	40	JEAB	
COc1ccccc1[C@H]1N=C2NCN(CCCN3CCOCC3)CN2c2nc3ccccc3n21	12322049	JKDLLXMVDBXVTH-QHCPKHFHSA-N	461.570	2.310	0	40	JEAB	
O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccccc1	13502772	PKPBIZFYBABYQN-UHFFFAOYSA-N	457.577	2.372	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1	13959748	AKVIFRFKMDWJMD-DMVFFGLYSA-N	488.516	2.442	0	40	JEAB	
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1	14076088	OQKMBCODUJABDD-UHFFFAOYSA-N	489.576	2.165	0	40	JEAB	
O=C1CCCN1Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1	14111549	ZFVWHGSLKVOEEN-UHFFFAOYSA-N	499.589	2.117	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)C[C@@H](C)O1	16044322	CEMDDCIWZDMJPP-CALCHBBNSA-N	466.581	2.287	0	40	JEAB	
Cc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1Cl	19929025	ZQDHENVQJZJSGM-UHFFFAOYSA-N	451.976	2.292	0	40	JEAB	
CSc1nc2nc(C)c(CCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)n2n1	20005215	IDKXKXHAYWRLBT-UHFFFAOYSA-N	488.639	2.237	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)cc1OC	20005584	CDTMNXJXIWLIDF-HXUWFJFHSA-N	483.546	2.331	0	40	JEAB	
COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)Nc3nc4ccccc4s3)c(=O)c2cc1OC	20716970	IXYXZMDEAAEZDR-LBPRGKRZSA-N	467.507	2.167	0	40	JEAB	
O=C(NCCNS(=O)(=O)c1ccccc1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	20746004	HDMMSCVLQCFBQV-CQSZACIVSA-N	455.458	2.153	0	40	JEAB	
Cc1cc(CN2CCN([C@@H](C)C(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)CC2)on1	22254990	MELOTRXIBRHBJV-HNNXBMFYSA-N	469.995	2.032	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1	23650039	AYAYWJPIIATRSL-UHFFFAOYSA-N	485.610	2.340	0	40	JEAB	
CCCCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23683290	IHGHUKTZIIQQDC-UHFFFAOYSA-N	489.532	2.267	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)N2CCOCC2)cc1	23864933	PGHDDLHPCAVPGV-QFIPXVFZSA-N	466.513	2.492	0	40	JEAB	
Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCCN3CCOCC3)n2)cc1	32616098	UOOFOPZHOKMABS-HXUWFJFHSA-N	497.621	2.137	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCCCO2)[C@@H]1CSCN1S(=O)(=O)c1ccc2c(c1)OCCO2	38344821	OTLXTPPJHPUJIN-INIZCTEOSA-N	478.548	2.321	0	40	JEAB	
Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C	56978332	XVKOGGWTNGAYRK-UHFFFAOYSA-N	478.984	2.458	0	40	JEAB	
Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cccc(Br)c2)c1=O	57520613	CRIZXKYKTJZBKV-UHFFFAOYSA-N	464.345	2.158	0	40	JEAB	
O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCN1CCOCC1	85875308	DFTHETDFYFQQEZ-UHFFFAOYSA-N	471.561	2.413	0	40	JEAB	biogenic
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223565542	MOXDSLGYGYYLOO-GOSISDBHSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224250305	PFOJKISHPIYQNH-HXUWFJFHSA-N	489.594	2.433	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225591005	VDMDNWDBSVXGLU-INIZCTEOSA-N	475.542	2.302	0	40	JEAB	
O=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	636655724	KZNPBXRPIMOFSH-UHFFFAOYSA-N	484.538	2.067	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3csc(N)n3)CCOc3ccccc3C(=O)N(CC1)CC2	643574194	IOIQUZJXTAGOMU-UHFFFAOYSA-N	485.610	2.399	0	40	JEAB	
CN(C)[C@@H](CNC(=O)NCCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1	1563815399	GGMQBRNBRVIJBV-FQEVSTJZSA-N	458.994	2.376	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1	9190941	SQCNUZMDEDBBJO-KRWDZBQOSA-N	483.525	2.446	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1	9222838	KRQHLNQIIAFBRB-UHFFFAOYSA-N	467.503	2.406	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1	9415011	BNXHFVLUDKAESP-UHFFFAOYSA-N	450.513	2.327	0	40	JEAB	
Cc1nc2cc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2n1-c1ccccc1	9635270	IWQFZQFQUYXJPF-UHFFFAOYSA-N	492.557	2.497	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	10433676	QEBGCVMHXVBIJJ-FQEVSTJZSA-N	478.498	2.488	0	40	JEAB	
COc1cccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)c1	11665823	AABFRSNVNZTXLG-UHFFFAOYSA-N	459.510	2.255	0	40	JEAB	
CCC(C)(C)NC(=O)[C@@H]1N(CC(C)C)C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3	12645272	QGHNBYUNDJJKEH-AUFFKQJYSA-N	459.612	2.476	0	40	JEAB	
CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c2ccccc21	12790432	ZOSNPNUORNMXOH-UHFFFAOYSA-N	478.521	2.024	0	40	JEAB	
CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc2O1	12894644	DCJJJGVVZAXFCG-JOCHJYFZSA-N	496.516	2.026	0	40	JEAB	biogenic
COC(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1	15316211	YCGKVKCCEIJLCL-UHFFFAOYSA-N	473.551	2.347	0	40	JEAB	
COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1OC	19720245	SUMCQXZZXBYXDR-JWGURIENSA-N	492.576	2.415	0	40	JEAB	
CC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1	21866179	OANORVILIMJKQW-LJQANCHMSA-N	497.411	2.398	0	40	JEAB	
Cc1ccccc1C(=O)N[C@@H](C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1)C(C)C	22599230	AEFKSNPODMJDEP-XMMPIXPASA-N	450.583	2.210	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2cc(C)nc3c2c(C)nn3C)N2CCOCC2)cc1OC	25998829	BFNHMVABQGMXIX-LJQANCHMSA-N	453.543	2.406	0	40	JEAB	
CCOc1ccc(CN2CCN(CC(=O)NCC(=O)Nc3cc(C)ccc3OC)CC2)cc1	27568104	JVOBBXYEBWWMFD-UHFFFAOYSA-N	454.571	2.275	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)CC2)cc1	100789252	WKAWUSFAXXHHFZ-ICSRJNTNSA-N	455.580	2.203	0	40	JEAB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	108885709	ILYNHZSPLKZPNO-WSRJKRBPSA-N	463.600	2.278	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224022848	MKWCLUTZOQOFJC-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
CS(=O)(=O)Nc1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	224382714	RVFICITUCXNWRW-UHFFFAOYSA-N	481.596	2.042	0	40	JEAB	
COC(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1	225490648	PNYDNVKZFHIIFY-UHFFFAOYSA-N	454.526	2.067	0	40	JEAB	
CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)CCC(N)=O)C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@@H]1O	257216267	CTTDNLPDPWYSEK-VKGYTVAMSA-N	479.499	2.468	0	40	JEAB	
CN([C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)Cc1ccccc1	257241755	HZMGMQLGMSFDQQ-QFIPXVFZSA-N	459.616	2.130	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2OC)C1	408662762	XVYNMLIDZXGWOR-ZDUSSCGKSA-N	475.885	2.032	0	40	JEAB	
O=C(NCc1ccc(F)cc1F)[C@H]1C[C@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2	2056226546	ULSGCHOELYEJAN-DNVCBOLYSA-N	458.387	2.454	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)CC1	886224	JHNMUSGRNHYRJM-UHFFFAOYSA-N	475.567	2.500	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	2444429	NCQONBCWJWMYKO-SYSFZUQMSA-N	467.909	2.434	0	40	JEAB	
CS(=O)(=O)c1ccc2nnn(OCC(=O)Nc3ccc(OCc4ccccc4)cc3)c2c1	3427158	WMTLUVFQGJUUQO-UHFFFAOYSA-N	452.492	2.481	0	40	JEAB	
O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)N1CCN(C(=O)c2ccco2)CC1	4092360	BSXDCWHGQWANFK-UHFFFAOYSA-N	481.578	2.328	0	40	JEAB	
O=C(OCc1ccccc1)C1=NN[C@@]2(CC(=O)N(c3ccc(I)cc3)C2=O)C1	9216237	GENGWFHHSZDVIE-HXUWFJFHSA-N	489.269	2.386	0	40	JEAB	
CN(C(=O)c1ccccc1SCC(=O)N1CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9252898	COGPQHRJUAJNHS-UHFFFAOYSA-N	493.589	2.158	0	40	JEAB	
CC(C)(C)C(=O)/C=c1\s/c(=C\c2c(F)cccc2Cl)c(=O)n1CC(=O)NC[C@H]1CCCO1	9561650	SGGKJXKEKMJVLZ-DKPXJOKASA-N	480.989	2.222	0	40	JEAB	
Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)cc1	9714311	WGCIGONZLNJHKD-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
O=C(CCn1cnc2sccc2c1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	11328717	FCCWJFVPNDMWCL-UHFFFAOYSA-N	482.971	2.161	0	40	JEAB	
CCN(C(=O)CSc1nc(-c2cccs2)n[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12590376	ICKVQVGUDVWNRV-UHFFFAOYSA-N	483.579	2.159	0	40	JEAB	
O=C(O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1	12692953	WXTDARWJFQTXNM-UHFFFAOYSA-N	460.533	2.233	0	40	JEAB	
O=C(CSc1nnc(-c2ccco2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	12694997	GWWMNAGHRCOSJM-UHFFFAOYSA-N	474.564	2.444	0	40	JEAB	
CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(OC)c(Br)c(OC)c1	12897112	GTMHEKYOWWZAJR-UHFFFAOYSA-N	457.346	2.446	0	40	JEAB	
CCn1c(=O)c(=O)n(C[C@H](O)COc2ccc3ccccc3c2)c2cc(S(=O)(=O)N(C)C)ccc21	12943851	OEFBKPRNHKZLRY-IBGZPJMESA-N	497.573	2.027	0	40	JEAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2ccccc2)CC1	13039839	XBSJTGOIGNCGJG-JXMROGBWSA-N	470.595	2.111	0	40	JEAB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2[nH]c(=O)[nH]c2c1	13108937	RLAPCCMFZUKQPB-OAQYLSRUSA-N	484.468	2.245	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)C(=O)[C@@H]2C)cc1	16046891	PFROGPDJAFHEQE-RXVVDRJESA-N	469.563	2.368	0	40	JEAB	
CCOC(=O)c1c(NC(=O)Cn2c(=O)c3c(C)cc(C)nc3n(C)c2=O)sc2c1CCCC2	19625589	JVQFIPPHQDHGNU-UHFFFAOYSA-N	470.551	2.468	0	40	JEAB	
O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	32818261	UWGWERIABIWAHW-UHFFFAOYSA-N	468.491	2.062	0	40	JEAB	
Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)cc1	36442611	MEDSICSKCXOBBF-UHFFFAOYSA-N	484.622	2.200	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)C[C@H]3NC(=O)c4ccccc4N=C3O)CC2)c(OC)c1OC	36589738	FBUVVXJKIYYXDL-LJQANCHMSA-N	482.537	2.147	0	40	JEAB	biogenic
CCOc1ccc(-n2ccn(CC(=O)NCc3cccc(Br)c3)c(=O)c2=O)cc1	67319663	ANMZFJFQLQZRLX-UHFFFAOYSA-N	458.312	2.477	0	40	JEAB	
COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4cccc(OC)c4)CC3)nc2N)cc1	67336329	CYGXAUNYGKZOSJ-UHFFFAOYSA-N	455.540	2.235	0	40	JEAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccc2c(c1)OCO2	95471271	PCKVEZDZMLRZPC-HUUCEWRRSA-N	477.514	2.099	0	40	JEAB	
O=C(O)c1ccccc1NC(=O)[C@@H]1[C@H]2O[C@@H](C(Br)=C2Br)[C@@H]1C(=O)O	100352202	IOMXCWGAUZMUEC-JTRYMVSWSA-N	461.062	2.423	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223787303	LCQLMLMDBVZZJC-INIZCTEOSA-N	495.573	2.162	0	40	JEAB	
COc1cccc(-c2noc(CNC(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)c1	224073714	AXONBSZPJZWSNR-GFCCVEGCSA-N	466.466	2.494	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224698670	XQABBLIZDZUPRV-SFHVURJKSA-N	471.579	2.473	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3C)no2)cc1N1C(=O)CCC1=O	224906474	VFGHBUISEDBBNE-UHFFFAOYSA-N	456.480	2.186	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225208950	BJGWZNYCMNRACE-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccc(C)cc3)CC2)C[C@](O)(COc2cccc(F)c2)C1	585282428	JYTKJLJRIAXWPD-HHHXNRCGSA-N	485.600	2.440	0	40	JEAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CN3CCOCC3)CCO2)C1=O	643557147	SNBOFUDBORKELR-HHHXNRCGSA-N	487.641	2.350	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CC2(C1)[C@H](C(=O)N1CCCC1)c1ccccc1C(=O)N2C(C)C	1549166756	HVYLZVMKEVMBSG-FQEVSTJZSA-N	486.594	2.305	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1cccc(OC)c1	3770554	YHSCFYAOVRSLKT-GOBJLOIFSA-N	475.526	2.129	0	40	JEAB	
CN(C)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	6135737	JWACDWAJWQFQFD-UHFFFAOYSA-N	453.568	2.480	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8990078	ULSQRRHCMBDWQT-PRWBYUBPSA-N	465.531	2.211	0	40	JEAB	
COC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1	9278140	OTMYPRRDHUWEIO-UHFFFAOYSA-N	452.858	2.115	0	40	JEAB	
CCN(C(=O)COC(=O)c1cccc(OCc2c(C)noc2C)c1)[C@H]1CCS(=O)(=O)C1	9511249	ZOKYJWDIDPZVRY-KRWDZBQOSA-N	450.513	2.063	0	40	JEAB	
CCCCn1c(SCC(=O)NC(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9540412	RZNZMCLLMQWRSQ-UHFFFAOYSA-N	454.618	2.474	0	40	JEAB	
O=C(COc1ccccc1Br)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9656894	WACQRIYASDNSRM-UHFFFAOYSA-N	497.367	2.132	0	40	JEAB	
CCOc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cc1	9851011	BIMPWDHGSSSFJZ-UHFFFAOYSA-N	489.536	2.345	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nnc1-c1ccco1	9871914	STQAQEAEYVYWJL-UHFFFAOYSA-N	487.607	2.189	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1	9874003	VXOGDZAZCSLAOU-QFIPXVFZSA-N	497.573	2.162	0	40	JEAB	
COc1ccc(S(=O)(=O)CC(=O)N2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)cc1	10219427	SWZXSWKCMOUFIE-UHFFFAOYSA-N	491.591	2.445	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2SC(F)F)cc1	10406020	KALXMAJWJVSLMR-UHFFFAOYSA-N	487.506	2.420	0	40	JEAB	
C=C1c2ccccc2C(=O)N1CC(=O)OCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC	11579895	WDWTYLBGWAULKJ-UHFFFAOYSA-N	468.535	2.476	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(OC)c(C)c2)CC3)cc1	12342412	AIOGFGFGRPXUBA-UHFFFAOYSA-N	496.607	2.214	0	40	JEAB	
COc1ccc(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cn1	12522084	BFVQKLLFPOHNFQ-SFHVURJKSA-N	467.551	2.443	0	40	JEAB	
CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21	12987129	UYXBGJIHCJKDMG-UHFFFAOYSA-N	456.568	2.055	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1	14170910	AZWDBOYPYQNLTI-IOMROCGXSA-N	472.611	2.428	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc(C(=O)OC)c1	14797146	FSJIWUCNTNSIQQ-CQSZACIVSA-N	478.498	2.438	0	40	JEAB	
COc1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@H]3CCCO3)C4=O)CC2)cc1O	14995539	RIPVITNYVDQRPR-GOSISDBHSA-N	451.523	2.498	0	40	JEAB	
CS(=O)(=O)N1CCN(C(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1	18260062	KBKDRNDRDUGBNX-UHFFFAOYSA-N	460.430	2.226	0	40	JEAB	
COc1cc(C(C)=O)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	18547955	ACVNWRWLFCATQL-UHFFFAOYSA-N	468.478	2.088	0	40	JEAB	
Cc1cccc(NC(=O)CN2CCN(CN3C(=O)C(=O)N(CCC4=CCCCC4)C3=O)CC2)c1C	22919577	DURARDXGRARPPT-UHFFFAOYSA-N	481.597	2.498	0	40	JEAB	
CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCNC(C)=O)cc1	23078565	IBEICCDSGUMAGM-UHFFFAOYSA-N	491.566	2.363	0	40	JEAB	
CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCOCC1	23881007	UZYNUIGXTMEDSV-UHFFFAOYSA-N	489.594	2.489	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)NC(=O)N[C@H]1C	29033798	DUDHJTFELPTQHY-LBPRGKRZSA-N	479.946	2.383	0	40	JEAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc2c(c1)nc(CN1CCOCC1)n2CCO	36360932	UXBVRTXBNNJBRL-QHCPKHFHSA-N	468.510	2.159	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	36447676	KSFCVZSYUNCPDV-SFHVURJKSA-N	482.606	2.246	0	40	JEAB	
COc1ccc(-c2ccc(=O)n(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)n2)cc1	40287695	HWOJRYAMLNFSOQ-IBGZPJMESA-N	453.520	2.139	0	40	JEAB	
Cc1noc(CCCn2c(=O)c3cc4c(cc3n(CC(=O)Nc3ccccc3C)c2=O)OCO4)n1	62728264	RWGKFEVEHLDXHE-UHFFFAOYSA-N	477.477	2.163	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)s1	223169158	ZDBDMLNSXHVETC-UHFFFAOYSA-N	484.625	2.292	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N(C)Cc1ccccc1OC	223389911	PDWGMTSEHATBKS-UHFFFAOYSA-N	462.568	2.316	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	223430063	IFMXICIEHXFRSH-HXUWFJFHSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223707142	ZOSDZIAAXOAGSC-CQSZACIVSA-N	463.943	2.038	0	40	JEAB	
CCOC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	225248726	NFTQDKXDHHFEOB-UHFFFAOYSA-N	476.551	2.464	0	40	JEAB	
CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@@H]54)[C@@H]23)ccc1O	239284676	BWSWDBNLAXXHNC-CRQUCZAMSA-N	516.597	2.489	0	40	JEAB	
CCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)C[C@H](N(C)C(C)=O)[C@@](C)(O)CO4)[nH]n2)cc1	257209824	BRZYPGHCCSYHEN-UPVQGACJSA-N	470.570	2.468	0	40	JEAB	
CN1CCC(N(C)CC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)CC1	257299337	RPPWCIUQHNDPHJ-HSZRJFAPSA-N	493.656	2.388	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1	408661126	OFIBYWLJKZOSFD-HNNXBMFYSA-N	456.451	2.025	0	40	JEAB	
CC(C)CC(=O)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578035	LYLPDCPLVXQQPJ-XZOQPEGZSA-N	475.630	2.378	0	40	JEAB	
Cn1nc(I)cc1C(=O)Oc1cccc([C@H]2N[C@@H](C(=O)O)CS2)c1	710689	YJGUVPVWDQFWNH-MFKMUULPSA-N	459.265	2.032	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(NC(C)=O)ccc21	9809206	RMBGYQYHWOKXSB-BZZOAKBMSA-N	480.502	2.229	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NCc3ccco3)CC2)c1	10263277	VLOBRQXSBZXOBQ-MRXNPFEDSA-N	462.524	2.131	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	10342449	UCAOBXHWYCYISH-DHIUTWEWSA-N	496.564	2.328	0	40	JEAB	
Cc1oc2cc(OCC(=O)NCC(=O)NCC(=O)O)ccc2c(=O)c1-c1ccc(Cl)cc1	11866528	BITJATXFXBNTAE-UHFFFAOYSA-N	458.854	2.118	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	12557249	GDYJNWBJNLGNKM-UHFFFAOYSA-N	466.475	2.316	0	40	JEAB	
O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(F)cc2N1	12730409	GEKDPYWWIAPSGN-OAHLLOKOSA-N	453.442	2.063	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN([C@H]2CCS(=O)(=O)C2)CC1	12802785	OBOWKCWJTQQSJA-FQEVSTJZSA-N	483.656	2.089	0	40	JEAB	
O=c1c2ccccc2cnn1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12999772	GCWVKPALCRIUBD-UHFFFAOYSA-N	463.357	2.123	0	40	JEAB	
CCCn1c(=O)n(C[C@@H](O)COc2cccc3ccccc23)c2cc(S(N)(=O)=O)ccc21	13020309	JCNAULDAQYLUHL-QGZVFWFLSA-N	455.536	2.454	0	40	JEAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1	13164166	JBNBFNRDGUBQOC-CQSZACIVSA-N	472.972	2.453	0	40	JEAB	
COc1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)c1	13571272	HFIOSJKQGPHQMK-HSZRJFAPSA-N	473.577	2.423	0	40	JEAB	biogenic
COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc(C(=O)OC)c1	14797147	FSJIWUCNTNSIQQ-AWEZNQCLSA-N	478.498	2.438	0	40	JEAB	
O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CN2CCOCC2)on1)N1CCN(Cc2ccccc2)CC1	15673782	SVBNYFVEIXFYRY-ZEQRLZLVSA-N	481.641	2.010	0	40	JEAB	biogenic,in-vitro
COc1cccc([C@@H](NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2nccn2C)c1	17522262	GUOLJCOYRRPVQI-OAQYLSRUSA-N	490.607	2.281	0	40	JEAB	
CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1	19856182	SQUQVWGAIRFUKC-UHFFFAOYSA-N	481.596	2.275	0	40	JEAB	
COc1cccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)c1	19943709	NCOUPQZSPVUTSD-UHFFFAOYSA-N	461.584	2.037	0	40	JEAB	
O=C(NCCN1CCN(c2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	23194012	FNMCJBQNAKMRCG-HXUWFJFHSA-N	474.602	2.165	0	40	JEAB	
O=C(N[C@H](CN1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1	23865577	NVSRYUDLKLOZIY-HXUWFJFHSA-N	463.625	2.339	0	40	JEAB	
CCOC(=O)c1cnc(SCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc1N	24899467	OALKVOKMKQNBFD-UHFFFAOYSA-N	456.528	2.154	0	40	JEAB	
COc1ccc([C@H](NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c2nccn2C)cc1	29132993	FUXXAYYRLFDTGZ-QHCPKHFHSA-N	461.522	2.191	0	40	JEAB	
COc1cc2[nH]c3c(=O)n(CC(=O)N4CCN(Cc5ccccc5)CC4)cnc3c2cc1OC	35423709	FLOYDOYJJFZUIF-UHFFFAOYSA-N	461.522	2.239	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2CSCCS2)NC(=O)N[C@H]1c1ccc(OC)cc1	78239593	KTFSIYQTJCSVIK-WBVHZDCISA-N	452.554	2.258	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](Sc2ccc(C)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	97973233	XRFOIRMXQHXTRL-SSTJLMRISA-N	454.497	2.170	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3nc(C)n[nH]3)C2)cc1C	222589493	NVKYBWUQUCKMSQ-MRXNPFEDSA-N	467.617	2.129	0	40	JEAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)C(=O)NCc2ccccc2Cl)cc1	222968599	KZHZABSPLHNIJG-INIZCTEOSA-N	482.002	2.274	0	40	JEAB	
COc1cccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1	223642952	JUYKTEGFVUCHKV-UHFFFAOYSA-N	457.346	2.419	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCCOc1ccccc1)c1ccc(I)cc1	223772379	AMKPZDBRJVDHGG-UHFFFAOYSA-N	474.320	2.252	0	40	JEAB	
CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NC[C@H]1COc3ccccc3O1)O2	260899327	KWXUHYCSHDLUQZ-HRAATJIYSA-N	460.552	2.467	0	40	JEAB	
Cc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1	408614739	HBVRRSNLMBRCOB-UHFFFAOYSA-N	451.976	2.292	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)Nc1ccccc1	933421	FHBMHPJKNNRHFL-UHFFFAOYSA-N	460.537	2.488	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN(C(=O)c2cccs2)CC1	8855540	ZGUWBPYOWDTUDW-MRXNPFEDSA-N	498.026	2.457	0	40	JEAB	
CON(C)S(=O)(=O)c1cc(C(=O)OCC(=O)c2cc3c4c(c2)CC(=O)N4CCC3)ccc1Cl	9253019	SDWWRLGHDKFERF-UHFFFAOYSA-N	492.937	2.397	0	40	JEAB	
Cc1ccc(C2=NN(C(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)[C@@H](c3ccco3)C2)cc1	9683843	TZAWGNZDWOUSBL-MRXNPFEDSA-N	480.912	2.366	0	40	JEAB	
CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)c1	9787049	JRBDHPMDYNRVLY-HNNXBMFYSA-N	457.508	2.278	0	40	JEAB	
O=C(C(=O)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1)c1c[nH]c2ccccc12	9849342	YGBMXNNAQCMNLI-UHFFFAOYSA-N	470.468	2.362	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)/C=C\c5ccc6c(c5)OCO6)CC4)ncnc32)cc1	10256409	DPSSQFRRRLXWHP-OQFOIZHKSA-N	485.504	2.310	0	40	JEAB	
O=C1N[C@]2(CCCc3sccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1	13115576	BBWVLZIPIXEQLS-AOMKIAJQSA-N	473.576	2.052	0	40	JEAB	
COCCCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccccc1Cl	13116153	WTBFDLUVFMXOOJ-UHFFFAOYSA-N	490.973	2.377	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2)C[C@@H](C)O1	13128920	ZPCQXNZUAHHULH-KDURUIRLSA-N	471.579	2.083	0	40	JEAB	
COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1)C(=O)OC	20738036	QGXOAMIANUEBNC-YJBOKZPZSA-N	479.331	2.324	0	40	JEAB	
O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1cc2c(cc1Br)OCCO2	22141995	PQELXNGHNLUXNS-UHFFFAOYSA-N	455.330	2.215	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cc1	22259544	RCPBWNFECLSGAC-NRFANRHFSA-N	485.606	2.469	0	40	JEAB	
COc1ccccc1[C@@H](CNC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1)N1CCCC1	22680256	BLVXROIVYXAVCL-LJQANCHMSA-N	471.554	2.404	0	40	JEAB	
Cc1cccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)c1	30504078	WVOOQLXESXYXIB-LEWJYISDSA-N	487.578	2.284	0	40	JEAB	
NC(=O)C1CCN(c2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(CO)o4)n3)cn2)CC1	35425344	NESKUYNZUSVQBQ-IBGZPJMESA-N	452.515	2.256	0	40	JEAB	biogenic,in-vitro
O=C(NC1CC1)c1ccn(-c2cc(SCC(=O)N3CCN(c4ccccc4F)CC3)ncn2)n1	67225650	RMWFTCMKMDYQCE-UHFFFAOYSA-N	481.557	2.135	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	223534120	VLSBKDKPBNEVBY-FQEVSTJZSA-N	474.627	2.470	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224000696	NPOMURCATSXYRX-KRWDZBQOSA-N	487.578	2.173	0	40	JEAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225227838	PFBLERKSKJRESS-HOTGVXAUSA-N	475.542	2.302	0	40	JEAB	
COc1ccc2nc(O)c(CN(Cc3nnnn3C[C@H]3CCCO3)C[C@H]3CCCO3)cc2c1	253499039	LMGVPKKTKWRLJG-WOJBJXKFSA-N	454.531	2.296	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(I)cc2)cc1OC	409122565	ZPUKAYZJOHVIKH-UHFFFAOYSA-N	476.292	2.225	0	40	JEAB	
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C(=O)NC[C@@H]1C=CC[C@@H](CCOc3ccccc3C(=O)N2)O1	514287449	CSSUMZBCOQDPDO-LXZJYRNTSA-N	471.554	2.407	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@@](O)(COc2ccc(F)cc2)C1	585283016	OPIUEFZEWFCJCZ-SANMLTNESA-N	489.563	2.270	0	40	JEAB	
Cc1cc(C(=O)N2CCCN(S(=O)(=O)N(C)C)CC2)nn1-c1ccc(Cl)cc1Cl	622606510	BNNFBPNFAMGGLK-UHFFFAOYSA-N	460.387	2.442	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(C(=O)Cc1cccc(F)c1)C2	1549167185	MJLJFLLFFZWLFH-DEOSSOPVSA-N	479.552	2.456	0	40	JEAB	
O=C(NCc1ccc(F)cc1F)[C@H]1C[C@@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2	2056226545	ULSGCHOELYEJAN-BEFAXECRSA-N	458.387	2.454	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)N3CCCC[C@H]3C)nc3c2c(=O)n(C)c(=O)n3C)cc1	930510	ATCUBBNEWKRVAV-MRXNPFEDSA-N	455.584	2.284	0	40	JEAB	
COc1ccc(-n2nnnc2S[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1	3501906	MVCKWZVJBPOICH-SNVBAGLBSA-N	466.445	2.324	0	40	JEAB	
S=C(NC1CCCCC1)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3ccc(-n4ccnc4)cc3)CO[C@H]12	4147890	DEATWCLAXFAFLX-UWHLTILDSA-N	496.597	2.155	0	40	JEAB	biogenic,in-vitro
CCC[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	4355821	WEKOQKBWFZBHTC-NQIIRXRSSA-N	495.573	2.190	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCCO3)nc1C	6599638	VWFPCQOTGBLBCI-UHFFFAOYSA-N	462.513	2.106	0	40	JEAB	
COc1ccc(N2C(=O)C[C@@H](N3CCC(n4nnc(-c5ccc(OC)c(OC)c5)n4)CC3)C2=O)cc1	8694563	CAHMQNPFCVUHMK-HXUWFJFHSA-N	492.536	2.335	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc(OC)cc3)c3sc(C)nc3c2=O)CC1	8955338	HVYLNUYULOREKL-UHFFFAOYSA-N	471.539	2.138	0	40	JEAB	
O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	9057877	YNZXAALICOYEER-UHFFFAOYSA-N	499.636	2.056	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1	9129470	CSDUABOXSWLJTG-UHFFFAOYSA-N	485.971	2.035	0	40	JEAB	
CC(C)[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)CC1	9348826	WIODSTVAWOQBGG-ZEQRLZLVSA-N	482.600	2.391	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O	9723355	NEQYAXCQOPZNDO-DEOSSOPVSA-N	484.940	2.227	0	40	JEAB	
Cc1ccc(-n2nnnc2Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1C	9886161	IDGLUPAJRSZCAB-UHFFFAOYSA-N	492.540	2.365	0	40	JEAB	
CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12406349	XPAAADFOPLSXHD-CENDIDJXSA-N	492.308	2.028	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)NC2(CCCCC2)C1=O	12884595	RTOSPIDHNQUOBD-UHFFFAOYSA-N	492.598	2.453	0	40	JEAB	
COc1ccc([C@@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)NN2C(=O)CNc2ccc(F)cc2)cc1	13571889	FWJQZEWSMFLRCJ-IBGZPJMESA-N	481.484	2.029	0	40	JEAB	
COC(=O)c1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)/C=C/C(=O)O)c3)C2=O)cc1	13576366	NDAPWQGFTMTKFF-FVNWOWOISA-N	454.460	2.477	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc(=O)[nH]c2ccccc12	13598135	BWGRZTGWWWUEFA-UHFFFAOYSA-N	482.562	2.402	0	40	JEAB	
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)cc1	13845080	BVGWLFHRZDXSTA-UHFFFAOYSA-N	479.566	2.226	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CCCn2c(=O)oc3ccccc32)c(=O)[nH]c1=O	14669887	FSDDHKVSXCGUTA-UHFFFAOYSA-N	457.531	2.296	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)Cc1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	16013887	XLXLCBVQSBBTCQ-UHFFFAOYSA-N	477.993	2.118	0	40	JEAB	
Cc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)CN3C(=O)CCC3=O)nc12	20743969	CSRNRYFLXINTRC-UHFFFAOYSA-N	450.948	2.072	0	40	JEAB	
CC(C)[C@@H](C)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	20897669	DFFPUZJTZDAWBA-GOSISDBHSA-N	481.615	2.015	0	40	JEAB	
COc1cc(COC[C@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC	22915505	MWKONKYKMAZZIA-HXUWFJFHSA-N	474.554	2.136	0	40	JEAB	
C[C@@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	23053667	SZELTMQDLVDWNT-GOSISDBHSA-N	471.579	2.132	0	40	JEAB	
CN1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3ccccc3C(F)(F)F)cn2)CC1	25325255	QUHXGEAXVXYSHR-UHFFFAOYSA-N	471.505	2.159	0	40	JEAB	
C[C@H](OC(=O)c1cncn1-c1ccc(F)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	32776240	OOTVDYXHPVQDHG-KRWDZBQOSA-N	486.525	2.090	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	44880616	KKOPRJRAIHOZOJ-UHFFFAOYSA-N	452.529	2.146	0	40	JEAB	
CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(C(=O)OC(C)(C)C)CC3)=C2C(=O)OC)cc1	57415430	PBJZGSPDLLWRMG-HXUWFJFHSA-N	474.558	2.419	0	40	JEAB	
COc1ccc(C(=O)OCc2ccn(-c3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1	62579912	YWTHXVOTPQZVME-UHFFFAOYSA-N	457.508	2.259	0	40	JEAB	
CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCS(=O)(=O)CC2)c1	65595682	MTPSEFHTBNSZNR-UHFFFAOYSA-N	460.936	2.175	0	40	JEAB	
CNC(=O)CN1CC2(CCN(Cc3ccc(OC)cc3)CC2)COc2ccccc2S1(=O)=O	96037197	YEYZHZPGDSDIBV-UHFFFAOYSA-N	473.595	2.107	0	40	JEAB	
O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(O)c1)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(c4cccc(O)c4)C(=O)[C@@H]3[C@H]12	100088201	QFYHQOVFUCVDIL-HADRDDKBSA-N	456.454	2.071	0	40	JEAB	
COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@H]23)ccc1O	100912563	KOGGUYNXTYBXFR-BFYDXBDKSA-N	478.548	2.387	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222524503	USZRIFPJGKGVQE-INIZCTEOSA-N	451.976	2.432	0	40	JEAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccccc1CN1CCOCC1	223072304	XFIJJHLBXXIBPT-HSZRJFAPSA-N	475.611	2.388	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223395335	YAMZEDKPAJKCDV-IBGZPJMESA-N	477.583	2.023	0	40	JEAB	
COc1ccc(N(CCCC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1	224748482	KWNQNNRETVLTNI-UHFFFAOYSA-N	475.611	2.390	0	40	JEAB	
COCCOc1cc(CN2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)ccc1OC	257245874	IRLJBZZDKOIGII-AREMUKBSSA-N	455.599	2.479	0	40	JEAB	
CC(C)(NC(=O)c1ccc(F)cc1)C(=O)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1	257330759	XPTMLZMWGRAGEN-SANMLTNESA-N	468.573	2.120	0	40	JEAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O	408628575	YYUYGYXRMGUDEX-KRWDZBQOSA-N	475.567	2.399	0	40	JEAB	
OC[C@@H](O)[C@H]1OCCCCCCOc2cccc(c2)N(CCc2ccccc2)C[C@@H](O)[C@H]1O	2037972601	FHNNJZSFSOWQFA-VEYUFSJPSA-N	459.583	2.149	0	40	JEAB	
COc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)cc1	1342134	XBHQQJMTOKFAJT-UHFFFAOYSA-N	490.559	2.381	0	40	JEAB	
CCCc1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1	5809324	BRLYMULUBJNKER-BUPNWXMQSA-N	466.483	2.101	0	40	JEAB	
Cc1cc(C)nc(SCCCn2c(N3C[C@@H](C)C[C@@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)n1	8461994	MIFPOSOLRZFIOM-OKILXGFUSA-N	457.604	2.495	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(CN4CCCC4)cc3)c2)CC1	8751531	GNFKDAPFLJVURE-UHFFFAOYSA-N	484.622	2.065	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	8861030	SKOCVBPJGNYWMO-QHCPKHFHSA-N	470.551	2.059	0	40	JEAB	
O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	9499872	NRIOMSKQKRJDHM-UHFFFAOYSA-N	456.528	2.245	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nnc1-c1ccco1	9514908	XVJOMQIKYXRUML-OQLLNIDSSA-N	473.580	2.312	0	40	JEAB	
CC(=O)N1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)Oc2ccccc21	9665442	KBWIFKVZVJJIBY-QFIPXVFZSA-N	451.479	2.407	0	40	JEAB	
O=C(Cc1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	9764984	UQDKDFXXSBVDTD-UHFFFAOYSA-N	470.378	2.185	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)COc5ccccc5C)CC4)ncnc32)c1	9851016	VYLOMAFXZRSKSH-UHFFFAOYSA-N	459.510	2.255	0	40	JEAB	
Cc1nn(CC(=O)NCc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCc2ccccc21	11102771	IWIFPXGGVQWZSB-UHFFFAOYSA-N	468.535	2.296	0	40	JEAB	
COc1cc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c(OC)cc1Cl	11997891	QLQOBPIXOPKYAQ-UHFFFAOYSA-N	490.943	2.233	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)[C@@H](C)C2)cc1C	12039672	SIDSHKMMDCTKIL-KRWDZBQOSA-N	468.597	2.404	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1	12795959	MNZIZRGDGMQBBF-INIZCTEOSA-N	455.552	2.306	0	40	JEAB	
O=C(O)/C=C/C(=O)NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	12956502	DBRIYOLXTOZAQE-ONEGZZNKSA-N	458.311	2.056	0	40	JEAB	
COc1ccc(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	13593086	KEPXQOVUCJZFSQ-UHFFFAOYSA-N	475.567	2.250	0	40	JEAB	
CC[C@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(F)cc1)S(C)(=O)=O	13715633	UKLZDAMTRVGTSS-GOSISDBHSA-N	457.549	2.405	0	40	JEAB	
CSc1ccc(CN(C)CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1	14198634	MTCSGOYQNXXWOT-JOCHJYFZSA-N	455.580	2.351	0	40	JEAB	
CCOCCn1/c(=N\C(=O)c2ccccc2S(C)(=O)=O)sc2cc(S(C)(=O)=O)ccc21	16689657	AGDJZBDEKXDPIT-QZQOTICOSA-N	482.605	2.287	0	40	JEAB	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1Cl	31612570	MGNUUSVSGUZSSL-YWZLYKJASA-N	459.955	2.466	0	40	JEAB	
C[C@@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)N2CCOCC2)n1C	32579285	NLRHVWBMPHJGCL-GFCCVEGCSA-N	468.377	2.020	0	40	JEAB	
CCOC(=O)c1cccc(NC(=O)Cn2nc(S(=O)(=O)c3cccc(F)c3)ccc2=O)c1	49421699	HHTMFKSUUJNBGH-UHFFFAOYSA-N	459.455	2.031	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2CSCCS2)NC(=O)N[C@H]1c1ccc(OC)cc1	78239586	KTFSIYQTJCSVIK-RDJZCZTQSA-N	452.554	2.258	0	40	JEAB	
COc1ccc(F)cc1CN1CCN(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)CC1	96305645	HCPRSKADQXFDJJ-RUZDIDTESA-N	484.528	2.148	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222521163	RETCBMQYFQAVDP-HNNXBMFYSA-N	484.981	2.255	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222798334	AOZLVPLQKASWIF-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223433323	UKGLWRJUTAPNAS-FQEVSTJZSA-N	491.610	2.332	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224669538	VICCYRNZVOKVTR-MRXNPFEDSA-N	475.542	2.302	0	40	JEAB	
CN1CCC(Cc2ccccc2F)(C(=O)N2CC[C@H](O)[C@@H](n3cnc4c(N)ncnc43)CC2)CC1	257310307	UEOSBUVUHQDJOF-PMACEKPBSA-N	481.576	2.027	0	40	JEAB	
CC(C)c1noc(CCC(=O)N2CCO[C@@](COc3ccc(Cl)cc3)(CC(N)=O)C2)n1	585286775	QTKSKNCATAXUSN-NRFANRHFSA-N	450.923	2.331	0	40	JEAB	
CN(C[C@@H](O)CO)C(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1	643583697	HVQFWQUYZYHUDD-JOCHJYFZSA-N	454.571	2.207	0	40	JEAB	
O=C(CCN1CCCCC1)Nc1ccc(NC(=O)[C@H](O)[C@H](O)c2nc3ccccc3[nH]2)cc1	1545044056	GBYSFJVXTQLCCL-FCHUYYIVSA-N	451.527	2.410	0	40	JEAB	
Cc1ccc(N2C(=O)c3cc(S(=O)(=O)O)cc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)cc1	2053211	DBPXYTIGTGUHTL-UHFFFAOYSA-N	462.461	2.024	0	40	JEAB	
O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3557155	VCSIONFTVGPKOC-UHFFFAOYSA-N	467.341	2.367	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)C[C@H](C)O1	3958833	CCLKPEPLGJOKKW-HOTGVXAUSA-N	471.535	2.109	0	40	JEAB	
CCS[C@@H]1O[C@@H]([C@@H](COC(C)=O)OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(=O)OCc1ccccc1	4962992	ZQMMLKBAPZDJCH-MJCUULBUSA-N	483.539	2.186	0	40	JEAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	6512693	ILLZORZEWNCWNG-SADKCHQCSA-N	489.553	2.154	0	40	JEAB	
COCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	8694063	CFGMPFKHEFOIEN-UHFFFAOYSA-N	453.590	2.220	0	40	JEAB	
CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc2)cc1	9116154	LGECNBMIBZQCKV-UHFFFAOYSA-N	481.596	2.040	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1S(=O)(=O)NCCc1ccccn1	9157658	XJEPRUNTUAOJAM-UHFFFAOYSA-N	467.507	2.033	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1cc(Cl)ccc1-n1cncn1	9245052	GAGWVNBEZCHQDX-OAQYLSRUSA-N	452.858	2.089	0	40	JEAB	
O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	9452921	HBQQTZVYHRMYEF-YQYRJILISA-N	471.872	2.265	0	40	JEAB	
O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	9593917	RGHFQXXPBDHMSR-UHFFFAOYSA-N	498.634	2.441	0	40	JEAB	
CCOC(=O)c1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1	10104988	DSKOOIPHSRBVRM-UHFFFAOYSA-N	492.580	2.418	0	40	JEAB	
C[C@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2Cl)C1	10386194	REFSOMWUBGGBPW-ZFWWWQNUSA-N	496.395	2.417	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nnc1-c1ccco1	12768775	XJGWIHLZZZAHFO-UHFFFAOYSA-N	479.559	2.322	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1cccc(I)c1	12870131	RAZKHWHTNPUMOF-UHFFFAOYSA-N	499.374	2.377	0	40	JEAB	
O=C(NC[C@H](c1cccs1)N1CCOCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	12907363	JWIVNZQZTORGHF-LJQANCHMSA-N	488.635	2.099	0	40	JEAB	
O=C(c1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc12)N1CCOCC1	12974734	MCWMLUCGBJBUBY-UHFFFAOYSA-N	466.563	2.218	0	40	JEAB	
O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1)NCCc1ccccc1	13502783	BFJUPQIRMHAQCC-UHFFFAOYSA-N	471.604	2.414	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc(NC(=O)CC#N)cc2)NC(=O)N[C@@H]1c1ccco1	18347883	FGVUVXOSKIHTEG-LJQANCHMSA-N	452.423	2.160	0	40	JEAB	
COc1cccc(NC(=O)[C@@H](OC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)c2ccccc2)c1	21443122	ZYCOVGFSZLILBG-QHCPKHFHSA-N	486.484	2.427	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2ccnc2)cc1	22247801	HFCOPIVWWMCBAK-QFIPXVFZSA-N	456.568	2.378	0	40	JEAB	
COc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2cccs2)cc1NS(C)(=O)=O	22993672	LBRGMHMKTWYMMX-UHFFFAOYSA-N	461.587	2.168	0	40	JEAB	
COc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)n2N)c1	23065613	HPUOAGRILFVCDK-UHFFFAOYSA-N	468.539	2.436	0	40	JEAB	
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)CC3	23134206	AQZRDXPMQHJAOP-SHACYNPGSA-N	452.511	2.340	0	40	JEAB	
CCn1c(CN2CCN(c3ccccc3O)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	23957021	BDFVFIVJYZEIBM-UHFFFAOYSA-N	485.610	2.105	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCOCC1	32000752	IQYNYIAKOFRMPL-UHFFFAOYSA-N	487.578	2.133	0	40	JEAB	
NC(=O)[C@@H]1CN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c2ccccc2O1	32719589	UDBWHAUETLLTQG-HNNXBMFYSA-N	452.517	2.466	0	40	JEAB	
O=C(CCNC(=O)NCc1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	32865872	QNMKOMVFWPLATC-UHFFFAOYSA-N	458.584	2.367	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC1CCN(Cc2ccccc2)CC1	35269300	YXQDJKJMZGQIOH-DEDYPNTBSA-N	482.650	2.386	0	40	JEAB	
CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1	57698580	YDSLWZZWJVVYJF-UHFFFAOYSA-N	451.614	2.475	0	40	JEAB	
O=C(Cn1nnc(-c2cc3ccccc3o2)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	65567525	QPBTWCAORQCSRT-UHFFFAOYSA-N	486.941	2.273	0	40	JEAB	
CSCC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccncc1	95471247	DGAIUXCWKKCZSH-TZIWHRDSSA-N	490.651	2.037	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222461389	HXFSNVAYNLYCFM-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222482386	JEUQJNXCUQOCKG-MRXNPFEDSA-N	451.976	2.432	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222574844	FNPIFMANMCHLNH-OAHLLOKOSA-N	484.981	2.255	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ncn[nH]3)CC2)cc1Cl	222600821	HVMXFHUBINIAJK-UHFFFAOYSA-N	474.008	2.166	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223978786	PNRJUPMUGSSCOF-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
COc1cccc(N(CCCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)S(C)(=O)=O)c1	224521146	TUCXZWAEVKJPBM-UHFFFAOYSA-N	495.623	2.081	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccs3)no2)cc1N1C(=O)CCC1=O	224669925	RKRLPTSHNSXLIX-UHFFFAOYSA-N	462.509	2.281	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CN(C)C3CCCC3)CC[C@@H]2Oc2ccc(F)cc2)CC1	257282062	OSEOOTVMIPBBRF-RDPSFJRHSA-N	474.621	2.460	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC(N)=O)cc2)C1	260749375	VBPBJGGBXNILPN-HNNXBMFYSA-N	465.959	2.416	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@@H](O)Cn3cccc(C(=O)O)c3=O)C[C@H](c3ccccc3)C[C@@](C)(O2)[C@H]1O	409412930	SPDXLMAGXRWBGU-BITJCSNYSA-N	470.566	2.084	0	40	JEAB	
O=C1C[C@H](Cc2ccc(NC(=O)NCc3ccccc3CN3CCC[C@H]3CO)cc2)C(=O)N1	1674904750	ZNZISKIOLGTCSF-UNMCSNQZSA-N	450.539	2.170	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(F)cc4)[C@H]3SC2)s1	2803247	FYUYXOOXBHSMOD-BLLLJJGKSA-N	466.541	2.130	0	40	JEAB	
O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4cccnc4)no3)C2)cc1	4355487	UXRXXHJUUNVZRX-MRXNPFEDSA-N	489.579	2.141	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)C1=O	8708756	LBAFFUOIOGWKRR-WNSKOXEYSA-N	455.536	2.437	0	40	JEAB	
CCCn1c(CCC(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)nc2cc(S(N)(=O)=O)ccc21	8719949	DSGIMZRYSSBIMI-MRXNPFEDSA-N	481.582	2.484	0	40	JEAB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1	8845853	YWUGJBNQTVGGJQ-UHFFFAOYSA-N	487.972	2.433	0	40	JEAB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)n1	8916673	WXGVDZBOWWKSOD-CQSZACIVSA-N	492.406	2.407	0	40	JEAB	
CCOC(=O)Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3c2ccccc2)n(C)c1=O	8925980	VTRHKPCBBMLRMB-UHFFFAOYSA-N	458.478	2.016	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1	9190972	KUFZBJNJFHFBPA-RXVVDRJESA-N	489.569	2.313	0	40	JEAB	
COc1ccc(N2CCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1	9243431	HFXRVFYCURKVIW-UHFFFAOYSA-N	451.458	2.253	0	40	JEAB	
CCN1CCN(c2ccc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1	9338873	LNTXHUJPKBLPNO-SFHVURJKSA-N	488.610	2.295	0	40	JEAB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	9442281	ZBVOALVDNKKIOD-OAHLLOKOSA-N	479.489	2.118	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1	9491110	BHVNUZJZWOSFIZ-KRWDZBQOSA-N	457.577	2.432	0	40	JEAB	
O=C(COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2	9493659	SKGCJKKFGGQSTH-UHFFFAOYSA-N	485.468	2.341	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@H](Cc3c[nH]c4ccccc34)C1=O)CC2	9499201	BSQWKLYCLQKQAC-HXUWFJFHSA-N	462.506	2.233	0	40	JEAB	
O=C([C@@H]1CC(=O)N(c2ccccc2F)C1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	9575807	VOOKGZHDZLUOFV-JVVYVMHDSA-N	457.527	2.324	0	40	JEAB	
COc1ccc(C)cc1N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)CC1=O	9635221	ZUFQQMIOKKQSSZ-HXUWFJFHSA-N	499.589	2.092	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1NC(C)=O	9698210	IOFDEGCRFIEWHB-UHFFFAOYSA-N	477.524	2.045	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1	9708534	LSHPMVDLNPXAFF-UHFFFAOYSA-N	476.573	2.098	0	40	JEAB	
CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2cc(S(N)(=O)=O)ccc21	9729042	XHCTXWFREWDFFG-GFCCVEGCSA-N	462.553	2.229	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)[C@@H](C)Oc5ccccc5)CC4)ncnc32)c1	9850983	YJVNXOXCZGGZJT-QGZVFWFLSA-N	459.510	2.335	0	40	JEAB	
O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	9910059	QOUZNKYMHKOVIV-UHFFFAOYSA-N	466.563	2.291	0	40	JEAB	
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1	12508611	XWTUXYPMIRODQM-UHFFFAOYSA-N	462.480	2.196	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CC2=O)c(OC)c1	12527482	PWXVNYGCJURVEY-HSGPEQJXSA-N	496.545	2.304	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)c1cccc(S(=O)(=O)N3CCCCCC3)c1)C2=O	12693978	GEKUNNZPNDORAW-UHFFFAOYSA-N	462.572	2.397	0	40	JEAB	
Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	13001091	WJQOOKYZBIEGKE-OAQYLSRUSA-N	493.589	2.009	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	15905444	XACIRPTZHLKPIE-WUABMQKPSA-N	494.500	2.362	0	40	JEAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)n1	20041154	URZPRBRKEGCJRF-UHFFFAOYSA-N	489.579	2.299	0	40	JEAB	
C[C@]12C(=O)N(c3ccccc3C(=O)NCCN3CCOCC3)C(=O)N1CCc1c2[nH]c2ccccc12	20609789	UHJBDKHNIRCRPV-MHZLTWQESA-N	487.560	2.470	0	40	JEAB	biogenic
CCN(C(=O)COC(=O)/C=C/c1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21976871	MRVMMTPGBCKZSW-OUKQBFOZSA-N	482.924	2.430	0	40	JEAB	
COc1cc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c(OC)cc1Br	22320078	UGTAVVPXKVDFFI-UHFFFAOYSA-N	457.346	2.461	0	40	JEAB	
CN1CCN(C2(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CCCCC2)CC1	22935510	FCFJMMBRZPNWQA-UHFFFAOYSA-N	462.660	2.154	0	40	JEAB	
CC(C)NC(=O)CN1CCN(C(=O)c2cn(C(C)C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	23108715	ZXFVZLAQIAVZDD-UHFFFAOYSA-N	464.570	2.002	0	40	JEAB	
CCCn1c(N)c([C@@H](c2ccc(C(=O)OC)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O	25778049	FQYCLQISRBGJTQ-JOCHJYFZSA-N	477.565	2.227	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)C1=O	32753269	HHFBIQBPAZERCB-MJZVOSTQSA-N	475.593	2.292	0	40	JEAB	
C[C@H]1CCCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)C1	67337132	WRTFKJNIROKDRR-INIZCTEOSA-N	466.007	2.457	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(Cc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)CC1	96924931	DCACOQVADBROBN-UHFFFAOYSA-N	458.632	2.407	0	40	JEAB	
COc1cccc(CN2Cc3ccccc3[C@@]23CO[C@H](C(=O)NCCN2CCOCC2)C3)c1	107181353	ONHOUVPMMDKVRP-AZGAKELHSA-N	451.567	2.144	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223586636	DIGNYOSMYINUCX-QGZVFWFLSA-N	457.552	2.083	0	40	JEAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1	225461150	SFZWRXVZWOMBEZ-SFHVURJKSA-N	491.610	2.412	0	40	JEAB	
CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)cc1	408577954	JQEMSIFELDZSQY-OAQYLSRUSA-N	494.592	2.068	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O	408629970	LLAAIDVNSZNMLN-INIZCTEOSA-N	463.556	2.255	0	40	JEAB	
COc1ccc(N2CCN(CC(=O)N3CC[C@H](c4ccccc4F)S(=O)(=O)CC3)C2=O)cc1	585397068	JESQJYARLTVBRY-OAQYLSRUSA-N	475.542	2.465	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1	2644544	WHUCEYRHYWNKNH-XMMPIXPASA-N	480.546	2.496	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N(CCCO)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1	6014828	FPANMQPLGCIVRM-UHFFFAOYSA-N	472.519	2.075	0	40	JEAB	
COc1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C[C@H]2COCCO2)cc1	8586336	IZAZPLRAWSHEBB-FQEVSTJZSA-N	474.535	2.152	0	40	JEAB	
C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccccc1-c1ccccc1	8719289	LWUSFRKAVFKZPW-AEFFLSMTSA-N	483.546	2.389	0	40	JEAB	
Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c(Cl)cc21	8995515	WTHXURPVNOCEJU-UHFFFAOYSA-N	471.944	2.370	0	40	JEAB	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nnnn2-c2ccccc2)CC1	9126204	JODBOVSETZYMED-UHFFFAOYSA-N	454.434	2.072	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1	9220127	YMKWFSRWHBNPMQ-UHFFFAOYSA-N	481.552	2.495	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1	9332385	JBYKRIKLSNXLGD-VUYBDXIFSA-N	451.454	2.274	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)[C@@]1(CC(=O)O)CC(c2ccccc2OCC(N)=O)=NO1	9410168	VCMRKMYIAAUOKB-NRFANRHFSA-N	461.858	2.189	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(-c3cccs3)n[nH]2)cc1S(=O)(=O)N1CCOCC1	9515676	SMRPFBBPRLQGPY-UHFFFAOYSA-N	495.608	2.294	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1	9613213	XOMXXMUHLTXJNN-UHFFFAOYSA-N	451.570	2.364	0	40	JEAB	
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9638972	PYUMLJAPHBPIDJ-UHFFFAOYSA-N	483.594	2.390	0	40	JEAB	
O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	9908858	DZPYRSWRTRRRHQ-UHFFFAOYSA-N	498.634	2.441	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(O)c(OC)c2)n2nnnc2N1	10232017	MJCNTTJHPGKPLX-QGZVFWFLSA-N	486.282	2.475	0	40	JEAB	
O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCCCCC2)cc1	11998428	SCTMUXIGKZXJHY-LJQANCHMSA-N	481.596	2.242	0	40	JEAB	
CCC1CCC2(CC1)NC(=O)N(CN(C)CC(=O)Nc1ccc(N3CCOCC3)cc1)C2=O	12585547	SHAFFTSUKMQOEJ-UHFFFAOYSA-N	457.575	2.242	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H](c1ccccc1)N1CCOCC1	12741205	JKEUMWAGUYMTBM-AUSIDOKSSA-N	493.651	2.211	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)OCc1cnn(-c2ccccc2)c1	12781529	DYFHATMNWJVFJT-UHFFFAOYSA-N	482.562	2.229	0	40	JEAB	
COC(=O)[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	12919447	LVVJPIBOCZGEMK-SNVBAGLBSA-N	456.870	2.437	0	40	JEAB	
COc1ccc(OC)c(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)c1	13565584	YBWIWLQSAZLQFB-QHCPKHFHSA-N	467.566	2.480	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)c(OC)c1	13724474	CRBWICSIIXIGFV-CYBMUJFWSA-N	454.526	2.126	0	40	JEAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CCNC(=O)c1ccccc1Cl	15647335	YTXIIPIJALYULA-UHFFFAOYSA-N	458.946	2.394	0	40	JEAB	
COc1cccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	15940693	GDOAJCUFRFQVJG-BJMVGYQFSA-N	478.954	2.438	0	40	JEAB	
COc1ccc(C(=O)CSc2nc(=O)n([C@H]3CCS(=O)(=O)C3)c3c2CCC3)cc1OC	21800769	DYRVGFBSOBNLAH-AWEZNQCLSA-N	464.565	2.084	0	40	JEAB	
C[C@H](Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	22532174	GBXVPJMFBSEPON-LBPRGKRZSA-N	451.526	2.257	0	40	JEAB	
CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1	23143845	YKCLPYYTPOFYMR-UHFFFAOYSA-N	462.480	2.254	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(N2CCOCC2)cc1	24773864	OCDDNUWNXBLVNO-ZWKOTPCHSA-N	495.532	2.218	0	40	JEAB	
COc1ccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1S(=O)(=O)N1CCCC1	29074038	NCSQZCKMJMPRCP-QGZVFWFLSA-N	455.540	2.500	0	40	JEAB	
NC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)NCCOc3ccccc3)ccc2Cl)CC1	32675797	DCQMGJFKLVTXRB-UHFFFAOYSA-N	465.959	2.035	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C(C)=O)c4)c(=O)c3s2)C1	33141213	WUHSVVTUXIABQA-MRXNPFEDSA-N	482.566	2.047	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1	33524736	LBFCNNHVVOJRQQ-QPJJXVBHSA-N	455.580	2.179	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)CC1)Nc1ccc(F)cc1	35380148	JSNZMXPMRKKZGW-UHFFFAOYSA-N	494.976	2.316	0	40	JEAB	
Cc1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2CS[C@H](Cc3ccc(F)cc3)C(=O)N2)cc1	36055763	QKLYJKZORKQDMC-RJGXRXQPSA-N	471.598	2.467	0	40	JEAB	
C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)C(=O)O	37019017	ZNTHUISRNANETC-YLGBQOPLSA-N	463.537	2.423	0	40	JEAB	
O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	39984223	UARSDMZNEUODRK-UHFFFAOYSA-N	475.954	2.270	0	40	JEAB	
O=C(NCc1ccncc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1	56945804	NSLFUSOLIBETNN-OAQYLSRUSA-N	451.502	2.110	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nc2sc3c(c12)CCC3	89769956	QGEDLYIAARDCER-UHFFFAOYSA-N	466.535	2.258	0	40	JEAB	
COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(c3nc4ccccc4n3C)CC1)C=C2	96230836	BPYMSSYXBQVSFX-UHFFFAOYSA-N	475.549	2.295	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222819520	AVRGYUNRYMYXAJ-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224250354	PFOJKISHPIYQNH-FQEVSTJZSA-N	489.594	2.433	0	40	JEAB	
C[C@H](Oc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224461744	ZBGLEGRCSLHTAL-INIZCTEOSA-N	468.959	2.323	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(-n2ccnc2C)cc1	225267604	XXCARHFDFCDPJU-UHFFFAOYSA-N	498.605	2.459	0	40	JEAB	
Cc1ccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260713591	DMWZSKKMFOWZHP-GOSISDBHSA-N	489.594	2.432	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1	3200604	MPHQLONNLKDJNR-LCPUNJGISA-N	475.526	2.129	0	40	JEAB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c(=O)cc(C)c2ccc(C)c(C)c21)OC(C)=O	4990676	SLQQEFRURBYTLR-RQTOMXEWSA-N	489.521	2.285	0	40	JEAB	
COC(=O)c1cc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc(C(=O)OC)c1	8882264	BWCVJTKLMHPHBU-UHFFFAOYSA-N	497.287	2.478	0	40	JEAB	
COc1ccccc1N1C[C@@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1=O	9613399	ZCLMXNMQXBRPIH-KRWDZBQOSA-N	473.551	2.016	0	40	JEAB	
CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1	9662653	FDGCPWRVKNQUDM-GOSISDBHSA-N	457.581	2.457	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)NCCc1ccc(OC)c(OC)c1	9761863	YOFPKTBZWAKAJM-UHFFFAOYSA-N	481.505	2.164	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1ccc2c(c1)OCO2	10716920	SGGFGBPYHBEWGN-UHFFFAOYSA-N	476.507	2.394	0	40	JEAB	
CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12862007	MGQCKXIQRROQOA-UHFFFAOYSA-N	491.541	2.095	0	40	JEAB	
COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	13100680	KNDNURAXISMVKD-IYBDPMFKSA-N	478.567	2.440	0	40	JEAB	
Cc1cc(N2CCCC2)ccc1NC(=O)COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1	19355134	FAFAPAHMKPSQKD-UHFFFAOYSA-N	450.495	2.443	0	40	JEAB	
Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1	19823592	XJFSPJTWXXYVAT-FQEVSTJZSA-N	458.628	2.333	0	40	JEAB	
O=C(O)[C@@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(CC(=O)N2CCOCC2)CC1	20725445	IIOBHXFTIMCBLW-RUZDIDTESA-N	462.550	2.437	0	40	JEAB	
O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1	23296613	WKDLGKBNIVKHDC-HXUWFJFHSA-N	497.683	2.071	0	40	JEAB	
CC(C)OCCCNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	33310041	RWWIGORKDOHXEC-UHFFFAOYSA-N	484.022	2.129	0	40	JEAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccc2c(c1)OCO2	95471272	PCKVEZDZMLRZPC-CABCVRRESA-N	477.514	2.099	0	40	JEAB	
O=C(O)COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	101482576	CPUBDOCHJQRFIF-SLQSZJTJSA-N	473.117	2.432	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223620339	NEFOBYMHGHAHGE-IBGZPJMESA-N	460.600	2.161	0	40	JEAB	
O=C(COc1cccc(C(F)(F)F)c1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224501947	BHHIHWIQFIYBSU-UHFFFAOYSA-N	488.484	2.300	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C[C@H]3CCCO3)cc2)C1	245237727	SWEILBMTDATQKT-SOLBZPMBSA-N	494.643	2.250	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1	408625636	TWSAEMAYGAVSDW-KRWDZBQOSA-N	491.566	2.017	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)C1CCCCC1	408635639	GIGUPFJJESRMKU-UHFFFAOYSA-N	467.632	2.166	0	40	JEAB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[C@@H](CCOc4ccccc41)O3)N(Cc1cccnc1)C2	514287486	FZQPWLNGOJJLGI-FKEBYFGASA-N	464.566	2.291	0	40	JEAB	
O=S1(=O)C[C@H](O)[C@@H](Nc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)C1	575424802	NQVRAOJSYDNLMZ-HOTGVXAUSA-N	451.353	2.364	0	40	JEAB	
Cc1nc(S(=O)(=O)N2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cn1C	1549167217	MNGVAZCIVKSBKI-JOCHJYFZSA-N	499.637	2.132	0	40	JEAB	
CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2[C@@H]1Cc1cccc(OC)c1OC	1442106	XBQITBGOKDLMGP-CQSZACIVSA-N	460.508	2.454	0	40	JEAB	
COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@@H]2CO)ccc1O	2033590	SEBFKMXJBCUCAI-ZBCONREDSA-N	482.441	2.363	0	40	JEAB	in-man
CCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@H]32)C1=O	2363941	FKQGQKFCWZBUIC-FNZWTVRRSA-N	471.517	2.219	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)cc21	2482400	ZOZSAMFREJOYJX-UHFFFAOYSA-N	489.525	2.378	0	40	JEAB	
O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3313916	XUZUIXPKPQNAFI-UHFFFAOYSA-N	455.492	2.051	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2N)c1	3449603	AWNLPZBWAARKQZ-UHFFFAOYSA-N	488.639	2.140	0	40	JEAB	
Cc1ccc(NC(=O)[C@H](C)Sc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1	8894063	VFBLWBBWIVAIKO-AWEZNQCLSA-N	465.601	2.370	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C[C@]34C=C[C@H]2O4)cc1OC	9340922	FVGOOLQGBJRUBV-BBNRHVKASA-N	452.482	2.488	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccccc5F)CC4)ncnc32)cc1	9851500	KFXAMIAGJFEPCZ-UHFFFAOYSA-N	477.500	2.476	0	40	JEAB	
C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCC2(CC1)NC(=O)NC2=O	12568248	HAIMJHLANAKRDP-CYBMUJFWSA-N	497.602	2.474	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1=O	12936418	SFXKSGHRTMYCOT-SANMLTNESA-N	496.633	2.382	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)CC1	13075338	NNDCSPQRGQRDDD-UHFFFAOYSA-N	459.568	2.451	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC(C)C	13682654	QDKJXUWRZBKGEI-HLIPFELVSA-N	453.605	2.151	0	40	JEAB	
CCc1nnc(NC(=O)[C@@H](C)Sc2nnc(CCNC(=O)c3ccccc3F)n2C)s1	13956191	AQKSDKZREFJZFF-LLVKDONJSA-N	463.564	2.460	0	40	JEAB	
CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1	14093367	QZXXTHYDWFKRQN-RUZDIDTESA-N	480.521	2.346	0	40	JEAB	
O=C(c1ccco1)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1	14170673	FDCIYYRHITVXLM-UHFFFAOYSA-N	463.531	2.194	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2)cc1	14784551	SLMXQJRXEUTOTA-UHFFFAOYSA-N	494.591	2.306	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1	19824464	LSVGWPXYMMWHMI-NRFANRHFSA-N	474.627	2.115	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)Cn2nnc(-c3ccc(C)cc3)n2)NC(=O)N[C@@H]1c1ccccc1	22025249	JXYAFPMQWIYPHD-OAQYLSRUSA-N	476.493	2.063	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	22917262	VSNATYIMIDTQSJ-UHFFFAOYSA-N	488.610	2.202	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCC1CCCCC1	25702621	KQFLDADJMRBUQX-UHFFFAOYSA-N	450.532	2.120	0	40	JEAB	
CC(C)CN(C(=O)CSc1ncnc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	28847962	NUZSYYUUFGFGFG-UHFFFAOYSA-N	456.572	2.499	0	40	JEAB	
O=c1cc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2sc3c(n12)CCCC3	32850449	RLUSDVNQUOFXMG-UHFFFAOYSA-N	461.565	2.235	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@@H]1CCN(CC(F)(F)F)C1	58167800	UHPOPYYHACIXAE-HOCLYGCPSA-N	453.552	2.087	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2Cc1ccccc1F	96306523	NGGVUGAJTMDQSQ-UHFFFAOYSA-N	466.492	2.072	0	40	JEAB	
COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@H](C)C(=O)NC(C)C)cc1	225677816	HKHVAAPUDBXLQM-UIFIKXQLSA-N	455.555	2.278	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C	225678677	NUBYXTSHZNNXJO-UHFFFAOYSA-N	483.593	2.194	0	40	JEAB	
CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O	408628577	YYUYGYXRMGUDEX-QGZVFWFLSA-N	475.567	2.399	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408651492	BBIJXGRHLRKHGG-IQUZMVKNSA-N	455.511	2.182	0	40	JEAB	
Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)c3cnoc3C)CCO2)ccc1Cl	585282925	BTVJRXKJPILPCP-DEOSSOPVSA-N	490.988	2.399	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)c1ccc(N2CCNC2=O)cc1	1570602462	GSLUEFKRTRYXHD-DQLDELGASA-N	452.511	2.165	0	40	JEAB	
Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1	2658102	JZNHWSWYGQXGQL-WOJGMQOQSA-N	462.593	2.304	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2cccc(Cl)c2)cc1	3348939	WZVDKUDYNIHWBF-LBPRGKRZSA-N	453.904	2.147	0	40	JEAB	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc5c(c4)OCO5)CO[C@H]23)cc1	4235813	GBZWLTKHUXRGGE-LLUDDFSJSA-N	454.435	2.131	0	40	JEAB	biogenic,in-vitro
CCCCn1c(N)c(N(CC)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(=O)[nH]c1=O	9467137	CUPXJDMFNURDBR-UHFFFAOYSA-N	455.559	2.133	0	40	JEAB	
CCn1nc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2c1=O	9666659	OVKOZBUZYDQONF-UHFFFAOYSA-N	458.515	2.092	0	40	JEAB	
C[C@H]1CN(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	10210949	MXAJCXZBMQXXPP-IYBDPMFKSA-N	490.534	2.051	0	40	JEAB	
C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(NC(=O)C(F)(F)F)cc3)cc2)C1=O	11904158	QZTMUESVWNJVKU-LLVKDONJSA-N	491.469	2.301	0	40	JEAB	
Cc1ccc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1	12265013	VOZVOHJHQGJGME-HNNXBMFYSA-N	479.580	2.193	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c1	12633881	AKVATGAGWMNUNV-JOCHJYFZSA-N	487.578	2.274	0	40	JEAB	
CCCCN(C(=O)CNc1ccc(F)c(C(=O)OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12777605	UHXFSFHSYVDEOZ-UHFFFAOYSA-N	497.527	2.338	0	40	JEAB	
CN(CC(=O)N1CCOCC1)CC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1	12797304	BWWMARFQFAPXOC-LJQANCHMSA-N	450.495	2.494	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCOC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1	12809858	HEXJUDPOZSHJNR-OAQYLSRUSA-N	462.549	2.488	0	40	JEAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](C)C(=O)O)CC1	12879098	AAMBWUDHMWGQJO-LBDPXKHJSA-N	459.609	2.145	0	40	JEAB	biogenic
COc1ccc(C(=O)N[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)cc1	14228066	ZAJUBWNYSVKZPQ-JOCHJYFZSA-N	473.595	2.291	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1	14823994	OFKZLJIXSXIZRD-UHFFFAOYSA-N	454.888	2.172	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)N2CCOCC2)cc1	23864929	PGHDDLHPCAVPGV-JOCHJYFZSA-N	466.513	2.492	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccccc3OC)n2C)cc1	33634069	YTLHPNXTWKCIBC-QGZVFWFLSA-N	471.539	2.027	0	40	JEAB	
O=C(c1cc2ccc(F)cc2s1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	36398143	HLCQBZDNULWSMK-UHFFFAOYSA-N	490.582	2.419	0	40	JEAB	
Cc1ccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccc2)cc1	36625475	RQLZLWFXAPLOQX-HSZRJFAPSA-N	495.557	2.102	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1	57414784	PRFKABXIMAGEGX-JOCHJYFZSA-N	451.527	2.084	0	40	JEAB	
CCN(CC)C(=O)CCNS(=O)(=O)c1ccc(OC)c(N(C)S(=O)(=O)c2ccccc2)c1	95116996	VUWDTWQLKVJQQJ-UHFFFAOYSA-N	483.612	2.057	0	40	JEAB	
O=C(Cn1c(=O)cnc2ccccc21)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O	96544249	SCPWQHZXGFGXJB-WOJGMQOQSA-N	452.467	2.388	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1S(=O)(=O)N1CCOCC1	102179446	YWIQJOCSPCZLQG-OKZBNKHCSA-N	450.557	2.324	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1	138853848	SJAZYYHPWMKHTG-HNNXBMFYSA-N	487.896	2.192	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222794158	FYLDDHLILOBIPA-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)Cc1ccccc1	224719527	AXJRHOZLQRLIAU-UHFFFAOYSA-N	452.536	2.412	0	40	JEAB	
CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1ccc(OC)cc1)S(C)(=O)=O	224746877	BGMZKAYFLPVVFQ-HSZRJFAPSA-N	475.611	2.388	0	40	JEAB	
Cc1cc(C)cc(N(CCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)S(C)(=O)=O)c1	225515229	MNCRHHZLLRNDRC-UHFFFAOYSA-N	493.651	2.383	0	40	JEAB	
Cc1nc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)C2)co1	257332003	XVHZTJYBCBWJME-QHCPKHFHSA-N	462.978	2.451	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	408617015	BZSHKVBZTYQVDU-OAHLLOKOSA-N	495.985	2.089	0	40	JEAB	
NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1	409001766	KEAXSJBLVWZGDF-INIZCTEOSA-N	463.284	2.345	0	40	JEAB	
CCN1CCN(C(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)CC1	409266732	YBRJOKPKSYBYAF-UHFFFAOYSA-N	461.584	2.372	0	40	JEAB	
CCOc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1	934235	WXVZBSJPFYZLRP-LJQANCHMSA-N	473.555	2.440	0	40	JEAB	
COc1cc(-n2c(=O)c3ccccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc(OC)c1OC	8682864	XSOJSWOJCVCGQL-UHFFFAOYSA-N	486.484	2.234	0	40	JEAB	
O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cnc2ccccc2c1	8993523	HKDMFAIYRLHDME-UHFFFAOYSA-N	452.536	2.390	0	40	JEAB	
COC(=O)c1ccc2c(=O)[nH]c(COC(=O)[C@@H](NC(=O)Cc3ccccc3)C(C)C)nc2c1	9671304	UNSMJLJFVHXMOK-NRFANRHFSA-N	451.479	2.136	0	40	JEAB	
Nc1c(N(Cc2ccco2)C(=O)c2ccc3c(c2)OCCO3)c(=O)[nH]c(=O)n1Cc1ccccc1	9765135	NAWBIKAPJDBDQF-UHFFFAOYSA-N	474.473	2.378	0	40	JEAB	
CCOCCn1c(=O)c2c(nc3n(CCc4ccc(OC)c(OC)c4)c(C)c(C)n23)n(C)c1=O	9829525	UEIJBTBWIOYAFS-UHFFFAOYSA-N	469.542	2.063	0	40	JEAB	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CCN(S(=O)(=O)c2ccccc2)CC1	9885222	KNOQQCYXGQYCHS-OAQYLSRUSA-N	455.536	2.381	0	40	JEAB	
COC(=O)C1=C(CS(=O)(=O)c2cccs2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	10273537	HQTIAKDFVSGSFW-KRWDZBQOSA-N	452.510	2.020	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ncc(C)s3)CC2)c1	10627914	DXBXTLISDWOBAV-UHFFFAOYSA-N	450.586	2.320	0	40	JEAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	10708630	MPHSIFKXNACDGB-UHFFFAOYSA-N	459.549	2.407	0	40	JEAB	
COCC(=O)N[C@@H](c1nnc2n1CCN(C1CCN(Cc3ccccc3)CC1)CC2)C(C)C	12036622	BKQVBHOOTKGVNZ-XMMPIXPASA-N	454.619	2.261	0	40	JEAB	
O=C(Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O)Nc1cc(F)ccc1F	12414674	VFYSOLGHCMTYKM-UHFFFAOYSA-N	476.237	2.326	0	40	JEAB	
COCCN(C(=O)CSc1nc2ccc(C)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12476561	WUXFGWNXFYTJCQ-UHFFFAOYSA-N	494.577	2.124	0	40	JEAB	
O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1	12485851	MTGQRMLTXYMASO-REWPJTCUSA-N	462.506	2.474	0	40	JEAB	
CC(=O)Nc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)n2)cc1	12994120	QMWWGXJFKYZDHF-UHFFFAOYSA-N	489.579	2.380	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)n(C)c1=O	13128543	GIUABFJXXKGKGJ-QGZVFWFLSA-N	451.914	2.187	0	40	JEAB	
CCCCn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC)cc1)[C@H](NC(=O)c1ccccc1)C(=O)N2	13131868	SJXXYNCSAQFYFW-FPOVZHCZSA-N	476.533	2.238	0	40	JEAB	
CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(CC(=O)N5CCCC5)nnc4c23)CO1	13730659	VXDDCNICHFLPHK-UHFFFAOYSA-N	468.583	2.475	0	40	JEAB	
CCCCn1c(N)c(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O	14656398	BHOUYOMDGNEWLI-UHFFFAOYSA-N	498.005	2.024	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)cc1	15198059	BQDQURUNGWTNHS-MRXNPFEDSA-N	480.608	2.377	0	40	JEAB	
CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1	15898130	RIXDQQGHFPAGHP-UHFFFAOYSA-N	467.569	2.030	0	40	JEAB	
CN(CC(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12)S(=O)(=O)c1ccc(F)cc1	18948499	NFKXAOHBPXULPJ-UHFFFAOYSA-N	475.498	2.304	0	40	JEAB	
CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	20121392	NFTSIGQBJYZZLX-LADGPHEKSA-N	495.628	2.288	0	40	JEAB	
COc1ccc(NC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	22996680	XHJWJMDUPHGVTK-UHFFFAOYSA-N	460.556	2.000	0	40	JEAB	
COC(=O)CN1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O	35053087	GJLOWAWALOHASH-DDQDNPBOSA-N	462.574	2.144	0	40	JEAB	
O=C(Cn1nc2c(N3CCOCC3)nc3ccccc3n2c1=O)Nc1ccccc1Br	35425617	RZWYRLPAGLIAIF-UHFFFAOYSA-N	483.326	2.282	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)CC1	36625510	SSRLRKPYQLKMNC-HSZRJFAPSA-N	489.569	2.135	0	40	JEAB	
NC(=O)COc1ccc(CNC(=O)CN2CCC[C@H]2[C@H]2CCCN2Cc2ccccc2)cc1	71792460	CLVODYMUIWMJCQ-RPWUZVMVSA-N	450.583	2.296	0	40	JEAB	
Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2C)c1	95116975	YEBOAZMDSMPSTO-UHFFFAOYSA-N	453.586	2.315	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222471763	IYZQTEHBWNJJFD-HNNXBMFYSA-N	453.511	2.203	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)n1	222718818	PJIJDMCUUPTKRY-UHFFFAOYSA-N	473.580	2.152	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222889028	SPLZOWUQAYZBIA-MRXNPFEDSA-N	496.427	2.421	0	40	JEAB	
CN1CCN(c2ccc(NC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1	224235525	NEEDSPHHCQKJRU-UHFFFAOYSA-N	450.992	2.492	0	40	JEAB	
CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	245240830	UALBMALJKYZROX-ZSBSYDTGSA-N	473.366	2.234	0	40	JEAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	409211073	KNDIJBCCXINSTG-LICLKQGHSA-N	471.441	2.308	0	40	JEAB	
CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409239896	NYJJUWHWOVBVQD-BJMVGYQFSA-N	495.067	2.430	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@]3(CCCN(CC(=O)N4CCCC4)C3)C2)c1	2056224040	OYRUGFIFVCZQOR-QHCPKHFHSA-N	465.616	2.193	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(=O)n(-c2ccccc2)n1C	3422052	OKVDHYCYQRKRMJ-VWLOTQADSA-N	459.506	2.207	0	40	JEAB	
COc1ccc(Br)cc1CN(C)C(=O)CNC(=O)CNC(=O)c1cccs1	8848866	IVIWKOMGYJZCGR-UHFFFAOYSA-N	454.346	2.024	0	40	JEAB	
COc1cc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CCOCC1	9283844	WYQKBYKXBXWDOV-QGZVFWFLSA-N	468.506	2.067	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)Cc2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1c1cccs1	9315487	JQMSEHPOGIPWMO-HXUWFJFHSA-N	458.492	2.476	0	40	JEAB	
CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)/C=C/c1ccccc1	9672362	JVQUMRZZTKFSAB-NTCAYCPXSA-N	487.563	2.148	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@H]1c1ccccc1	9683171	NHJOUWUQWRRJAF-IERDGZPVSA-N	455.511	2.192	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O	9723628	PZQUVHOVONHSKT-UHFFFAOYSA-N	457.534	2.236	0	40	JEAB	
CCC(=O)N(c1nnc(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)s1)C1CC1	9831858	RSOOSKPKHSDIKE-HXUWFJFHSA-N	474.568	2.034	0	40	JEAB	
O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCCCCC2)cc1	11998430	SCTMUXIGKZXJHY-IBGZPJMESA-N	481.596	2.242	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)cc1S(=O)(=O)N1CCOCC1	12487480	JFVIVNNMFZUGDP-UHFFFAOYSA-N	450.586	2.462	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@@H]1CCCc2ccccc21	13109163	ZCBIJCGDQGIRNX-UQNNOOFXSA-N	484.574	2.458	0	40	JEAB	
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	13109768	QGJIJZKRFRRGRD-UHFFFAOYSA-N	492.971	2.222	0	40	JEAB	
O=C(c1cccc(N2CCCC2=O)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13164710	RMXRLQFCAGLBAP-UHFFFAOYSA-N	485.562	2.121	0	40	JEAB	
C[C@]12C(=O)N(c3cccc(C(=O)NCCN4CCOCC4)c3)C(=O)N1CCc1c2[nH]c2ccccc12	20609761	KMKYDPZNRMECHC-MHZLTWQESA-N	487.560	2.470	0	40	JEAB	biogenic
O=C(c1cnn(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	23122935	QMLVDYNGXUTBAW-UHFFFAOYSA-N	465.457	2.433	0	40	JEAB	
CCCn1c(S)nc2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)ccc2c1=O	23212028	FHDFDQPZLMIZIJ-UHFFFAOYSA-N	457.600	2.041	0	40	JEAB	
COc1cc(OC)cc([C@H](NC(=O)CN(C)S(=O)(=O)c2cccs2)c2nccn2C)c1	29987297	IOBKTJAYWQICOL-IBGZPJMESA-N	464.569	2.025	0	40	JEAB	
CC(=O)Nc1sc2c(c1C(=O)OCC(=O)N1c3ccc(S(N)(=O)=O)cc3C[C@H]1C)CCCC2	32837568	ZCMVOJIZOYHMEG-GFCCVEGCSA-N	491.591	2.367	0	40	JEAB	
CN1CCN([C@H](CNS(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2cccs2)CC1	48303508	QXXDJJBYZFMIFL-MRXNPFEDSA-N	479.596	2.011	0	40	JEAB	
C[C@H]1CN(CCCNC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H](C)O1	48353976	KDKUKWWJEXMPEV-ROUUACIJSA-N	457.541	2.228	0	40	JEAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)nc12	48988895	PRUMYDWFHIVUBT-OAHLLOKOSA-N	496.955	2.408	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)NCc1ccc2c(c1)OCO2	57426531	WPWQXRMHEQAZJN-UHFFFAOYSA-N	467.478	2.457	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1F	97161369	JKHCKILXIFOOGL-NRFANRHFSA-N	483.475	2.435	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(O)cc1	100901959	SIKJFPYAWOXDLM-IQDYQZQWSA-N	472.544	2.090	0	40	JEAB	
O=C1[C@H]2C[C@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1cccc(Cl)c1	100930657	UKUAZBWOTIWXGB-QRVBRYPASA-N	450.882	2.347	0	40	JEAB	
O=C1[C@H]2C[C@@H](n3[nH]c(=O)n(Cc4ccccc4)c3=O)C=C[C@H]2C(=O)N1c1ccc(Cl)cc1	100930659	AFCVDCIHRMMUOC-OTWHNJEPSA-N	450.882	2.347	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	222953645	MPSMZIOXOMEVMJ-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1	223613111	QDASINUSKQFXPS-UHFFFAOYSA-N	451.526	2.360	0	40	JEAB	
CCCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	224061466	HRFXSWRLFHVNCM-UHFFFAOYSA-N	489.594	2.427	0	40	JEAB	
CSc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NC(C)=O	224687061	PVOZYXREHUJMPV-UHFFFAOYSA-N	469.610	2.062	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1	225014230	XNCYEGYVEZCGHX-IBGZPJMESA-N	453.586	2.288	0	40	JEAB	
CC(C)N1[C@H]2CN(C(=O)c3cccs3)C[C@H]2N(C(=O)C2CC2)c2ncccc2S1(=O)=O	306138510	RZELJASXWPEWEJ-CVEARBPZSA-N	460.581	2.192	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N[C@H]1CCCC[C@H]1C	585139630	SUHSEVVHBSFSMO-MXTXWDONSA-N	494.560	2.379	0	40	JEAB	
O=C(Nc1ccc(F)c(F)c1)N[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1c1cnc(C2CC2)[nH]1	2332241840	QPSCSDIHLDMPFM-XFHUWUJUSA-N	475.496	2.079	0	40	JEAB	
COC(=O)c1ccccc1NC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	6136127	NKBONXVSJIYFOQ-UHFFFAOYSA-N	455.492	2.235	0	40	JEAB	
CN(CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Cc1ccccc1N1CCOCC1	8779736	AIGMYJJBKQWXHD-RGVLZGJSSA-N	498.649	2.100	0	40	JEAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1S(=O)(=O)N(C)C	9689902	KPMZBRCYRKFJOF-IRXDYDNUSA-N	495.623	2.296	0	40	JEAB	
CCn1c(CSc2nnnn2C2CCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9715124	FKBRXOCXJBHBBP-UHFFFAOYSA-N	477.616	2.471	0	40	JEAB	
COc1cn(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9797443	FCVWJYNRMNQMDD-UHFFFAOYSA-N	498.561	2.189	0	40	JEAB	
CCCCN(C(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O	9956524	ITTJLJSBMDHZNF-UHFFFAOYSA-N	468.558	2.462	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n(C)c1=O	9963561	UJBARVXUZBHKGD-UHFFFAOYSA-N	497.895	2.061	0	40	JEAB	
CN(CCS(=O)(=O)N[C@H](c1cccc(F)c1)c1nccn1C)S(=O)(=O)c1ccc(F)cc1	10519180	CKLFOBIWDZEEJS-LJQANCHMSA-N	484.550	2.028	0	40	JEAB	
COc1ccc(-c2nnc3n(Cc4cccc(Cl)c4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1	10969203	AMFNNICRHFYWFC-UHFFFAOYSA-N	450.886	2.459	0	40	JEAB	
COc1ccc(CN(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2cccnc2)cc1	11696070	HVYOBAYYSVKUHJ-UHFFFAOYSA-N	454.508	2.019	0	40	JEAB	
CN(Cc1ccc(F)cc1F)C(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12	12856894	WRCLCRJSDCFVJK-UHFFFAOYSA-N	477.489	2.099	0	40	JEAB	
COCCN(C(=O)CN[C@H](C)c1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13039299	MBQADVLOCQMGHW-MRXNPFEDSA-N	485.972	2.151	0	40	JEAB	
O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1	13164243	CFFUUJVUUWWVLS-OAQYLSRUSA-N	492.605	2.466	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc2ccccc21	13508522	GNULRYGXQVBQEH-XMMPIXPASA-N	491.504	2.286	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)C1CCN([C@H]2CCS(=O)(=O)C2)CC1	14201404	RDZIDGHYJHYDNK-SFHVURJKSA-N	495.598	2.464	0	40	JEAB	
CN(CC(=O)NCc1ccccc1CN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	18213999	GGZXMPHKYJIBPS-UHFFFAOYSA-N	451.976	2.109	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(OC)cc1OC	19817915	SBNHFYRYGYYCRN-DHIUTWEWSA-N	496.564	2.241	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1OC	20462365	MGUONKSLMMSWNC-OAHLLOKOSA-N	454.570	2.491	0	40	JEAB	
COc1ccc(S(=O)(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)cc1Br	22023484	HPZREIAAQGOMEV-SNVBAGLBSA-N	461.359	2.245	0	40	JEAB	
CCOC(=O)C1=C(CN(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1	22063274	NKTHJFLVSHWDLJ-YCRPNKLZSA-N	472.567	2.198	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1	32739499	OILAJXNWVTUGBY-LLVKDONJSA-N	454.888	2.437	0	40	JEAB	
O=C(Cn1cnc2sc3c(c2c1=O)CCSC3)N1CCN(C(=O)c2cccs2)CC1	32850528	ZSTZGDIEWLCIKJ-UHFFFAOYSA-N	460.606	2.293	0	40	JEAB	
CNC(=O)[C@H](c1ccc(Cl)cc1)N(C)CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1	35306371	HSLAFPBEORJJFE-FQEVSTJZSA-N	466.991	2.256	0	40	JEAB	
O=C(NCc1ccncc1)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1	56945803	NSLFUSOLIBETNN-NRFANRHFSA-N	451.502	2.110	0	40	JEAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	57594557	ZKBAXLJXNYPIAZ-KNQAVFIVSA-N	496.568	2.067	0	40	JEAB	
CSCC[C@@H]1NC(=O)c2cc(NC(=O)CCN3Cc4ccccc4C3=O)ccc2NC1=O	96222195	JUUVRCDPSKDHAY-IBGZPJMESA-N	452.536	2.475	0	40	JEAB	biogenic
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1Cl)c1cccs1	100230290	UDSCHJRNQONBLO-GOSISDBHSA-N	484.843	2.440	0	40	JEAB	
COCCn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C(=O)OC)ccc21	100825324	PQUFKXBRNFTINI-XDOYNYLZSA-N	478.552	2.231	0	40	JEAB	
CCOC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3c(C)nn(CC)c3C)c(=O)n12	101611340	RWVCRHKASXVSNZ-RMSSZBMVSA-N	466.563	2.082	0	40	JEAB	
O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	102922399	PXRLCNNJGDVUPS-FGZHOGPDSA-N	481.574	2.014	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C(C)C)cc1	135652274	QDLIFMQTKXJNQK-YYDVJCTNSA-N	452.555	2.327	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC	208187839	PAAFOUOBLJGIRE-COFNMNJVSA-N	450.447	2.358	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222840544	KBTYZNNRQOPYDI-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222953421	BLLHRLTWCUMQGA-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223624140	VKWFGCNBBGDIRC-SFHVURJKSA-N	478.590	2.300	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCCC1	223850155	PLIOZOWLQJIVOK-HNNXBMFYSA-N	466.581	2.374	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)COc2ccc(I)cc2)s1	225524170	MZOHUWHMUBMJCL-UHFFFAOYSA-N	465.294	2.425	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225692496	HEJBVTIHWXDSOM-LJQANCHMSA-N	492.617	2.423	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)c3n[nH]c4c3CCCC4)CC[C@@H]2Oc2ccccc2)CC1	257312474	UOCNPJFWGGUYOD-CVDCTZTESA-N	465.598	2.362	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)c(OC)c1	408653713	FMLOOTCQGQBJCT-CQSZACIVSA-N	458.467	2.256	0	40	JEAB	
NC(=O)[C@@H]1CCCN(Cc2cccc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccnc3)c2)C1	521734686	ULJFMNLMSKZPBU-CLJLJLNGSA-N	499.615	2.436	0	40	JEAB	
O=C(COc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1)N1CCOCC1	585270042	CVXTXSLYEPHYEK-UHFFFAOYSA-N	458.530	2.469	0	40	JEAB	
C[C@H](O)[C@@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O	4091758	QPGNZIUOKRHBRD-ZLGUVYLKSA-N	471.554	2.052	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CCCCCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	8398291	CYQZEUQITSEDLJ-UHFFFAOYSA-N	496.611	2.289	0	40	JEAB	
CC[C@H](C)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)cc1	8834576	LCTHQELEZMTRTA-LCCOZHSKSA-N	479.526	2.235	0	40	JEAB	
Cc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1C	9191196	GRSDLFRQSCUQEU-GOSISDBHSA-N	457.552	2.316	0	40	JEAB	
O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	9257808	RXVRLLPCJMLOIG-KRWDZBQOSA-N	480.616	2.148	0	40	JEAB	
Cc1cc(O)c2c(C)c(CC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)oc2c1	9410479	VUZXMLQCTBDVIX-JOCHJYFZSA-N	478.501	2.169	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	9435641	SUQYHQCTGVWDOI-INIZCTEOSA-N	477.558	2.056	0	40	JEAB	
Cc1ccc(-c2nc(SCC(=O)Nc3nccs3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	9517510	YUXSDWOEAJYLOB-UHFFFAOYSA-N	454.537	2.190	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9632049	BRVDGUHUWPHFHO-XMMPIXPASA-N	482.562	2.193	0	40	JEAB	
CCCn1c(=O)c2ccccc2n2c(SCC3=C(C(=O)OCC)[C@@H](C)NC(=O)N3)nnc12	9633486	CLUOUDBCRKPWNT-GFCCVEGCSA-N	456.528	2.065	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCCC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)n(C)c1=O	9670581	PVTFVPUDXASXQC-OAHLLOKOSA-N	482.566	2.036	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1	9746678	MFHAJAJRHHYQRC-SFHVURJKSA-N	479.624	2.165	0	40	JEAB	
C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)C1	10248898	PLFDKSLLBOASJI-HOTGVXAUSA-N	495.613	2.064	0	40	JEAB	
C[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccc2c(c1)OCO2	10657229	KVQQKABMXYPOIW-AWEZNQCLSA-N	458.540	2.362	0	40	JEAB	
CN(CC(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1ccc2c(c1)OCCO2	12548329	AFWNVEOVGNIXCY-OAQYLSRUSA-N	490.969	2.371	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	12880230	NLLJHOWYCCTZAJ-IBGZPJMESA-N	484.578	2.264	0	40	JEAB	
CCc1cc2c(=O)n(NC(=O)CCCN(C)S(=O)(=O)c3ccc(C(C)=O)cc3)cnc2s1	12905087	WBKPLAOWJIKDOM-UHFFFAOYSA-N	476.580	2.394	0	40	JEAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)N3CCOCC3)nnc12	13085690	UVLNRPRNNVHKIF-IAGOWNOFSA-N	470.599	2.424	0	40	JEAB	
CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C1=O)O[C@H](C)C2	13164750	CRDUDBPZRQNWFN-PWECECGKSA-N	481.505	2.221	0	40	JEAB	
Cc1cccc(N2CCN([C@H]3CS(=O)(=O)C[C@@H]3S(=O)(=O)c3ccc(F)c(C)c3)CC2)c1	13371904	BQDOIXXJEMLJAC-VXKWHMMOSA-N	466.600	2.204	0	40	JEAB	
CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	14363510	FBJMNQZJWRFPSQ-UHFFFAOYSA-N	465.597	2.042	0	40	JEAB	
O=C1CC[C@]2(C(=O)OCCCn3c(=O)[nH]c4ccccc43)N1c1ccccc1C(=O)N2C1CC1	17955710	XOCVYEQXSMMTNY-RUZDIDTESA-N	460.490	2.404	0	40	JEAB	
O=C(CN1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1)Nc1ccc(OC(F)(F)F)cc1	18129640	BYKNEBIGOFIEJC-UHFFFAOYSA-N	478.427	2.276	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1	19824468	LSVGWPXYMMWHMI-OAQYLSRUSA-N	474.627	2.115	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N1CCN(C)CC1	20573505	IYBAMVKIAXEHSW-NJNPRVFISA-N	476.668	2.047	0	40	JEAB	
CCOC(=O)c1ccc(-n2c(=O)[nH]c(O)c([C@@H]3NCCc4c3[nH]c3ccc(OC)cc43)c2=O)cc1	20756338	CSJPZXNBOSNJRE-NRFANRHFSA-N	476.489	2.133	0	40	JEAB	biogenic
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(OC)cc2OC)c1	21595812	VQCUWFYEAGXRFW-UHFFFAOYSA-N	472.567	2.369	0	40	JEAB	
NC(=O)c1c(NC(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)sc2c1CCCC2	22789519	KMWAZMWKSXIFOE-UHFFFAOYSA-N	454.596	2.417	0	40	JEAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H]1CC(=O)N(c2cc(OC)ccc2OC)C1	23111305	WFPSLBQAUFVSFU-OAHLLOKOSA-N	450.495	2.342	0	40	JEAB	
O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	23867109	RWYYSWWZLDWZFI-HXUWFJFHSA-N	475.636	2.428	0	40	JEAB	
NC(=O)c1cc(-c2csc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)c[nH]1	30729454	MARUWZRAYMDEQH-ZDUSSCGKSA-N	459.553	2.277	0	40	JEAB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1)C(=O)N1CCNC1=O	32776105	FJGNDFOQHGRXRX-SFHVURJKSA-N	499.589	2.427	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2nc3c(Oc4ccc(C)cc4)nccn3c2=O)CC1	33308966	VLJJOHBTWGQVGR-UHFFFAOYSA-N	474.521	2.349	0	40	JEAB	
CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3(c4cccs4)CCOCC3)cc21	49521440	DKCHSIIMONIKEG-UHFFFAOYSA-N	477.608	2.263	0	40	JEAB	
CCn1cc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)nn3-c3ccccc3)=C2)c(C)n1	57744004	VRGNVDTXSDPRBU-UHFFFAOYSA-N	453.528	2.207	0	40	JEAB	
O=C(Nc1cccc(NC(=O)N2CCCCCC2)c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	58438841	YPEDVQFIYXJWFU-SFHVURJKSA-N	475.571	2.199	0	40	JEAB	
C[C@@H](CNC(=O)COC(=O)c1cccc(CN2C(=O)CNC2=O)c1)c1nc2ccccc2s1	63987371	CRSNJDIIOHMCPA-AWEZNQCLSA-N	466.519	2.425	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3CN(C(=O)COc4ccccc4F)C3)cc2)n1	70814827	UPSJHDBPOLEVMB-UHFFFAOYSA-N	499.524	2.201	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223388556	NCFBQSBRGSNTON-OAQYLSRUSA-N	477.583	2.023	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	224678348	LNNQEFMMWFFQGX-SFHVURJKSA-N	489.594	2.426	0	40	JEAB	
COC(=O)c1cc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc(C(=O)OC)c1	225833839	VHUXYKYXHXUPFA-UHFFFAOYSA-N	478.523	2.453	0	40	JEAB	
CC1=NS(=O)(=O)c2cc(C(=O)NCCNS(=O)(=O)c3ccc(C)cc3)ccc2N1CC(C)C	225867245	NSOBWONFFPHRJP-UHFFFAOYSA-N	492.623	2.286	0	40	JEAB	
CC(C)N1CCN(CC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)CC1	257233769	GQQORYAIYIPTGE-QHCPKHFHSA-N	493.656	2.388	0	40	JEAB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1	408605725	JYNWIFXWBDEYEB-UHFFFAOYSA-N	451.976	2.374	0	40	JEAB	
COc1cc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC	646911	XWGYDKZAEBYXCX-UHFFFAOYSA-N	455.467	2.306	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	858386	BWBQYSVGPIZPPU-CNSVBDKNSA-N	480.542	2.434	0	40	JEAB	
COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1	8709854	DCBCZKJXKHFMGZ-UHFFFAOYSA-N	450.543	2.250	0	40	JEAB	
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)CC1	9245078	ODICVUOLNRGKQU-QFIPXVFZSA-N	470.657	2.387	0	40	JEAB	
COc1cc(OC)c(C(c2c(O)cc(C)n(C)c2=O)c2c(O)cc(C)n(C)c2=O)cc1OC	9355620	WWHKVMRCOFHYFB-UHFFFAOYSA-N	456.495	2.318	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)N1CCCCCC1	9382069	RADLJWOKDQWBCF-UHFFFAOYSA-N	474.974	2.383	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1	9441203	JLYCOTQKEIIZIL-UHFFFAOYSA-N	498.948	2.151	0	40	JEAB	
C[C@@]1(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1(Cl)Cl	9492770	LDFZXNHUHNEWJN-INIZCTEOSA-N	485.773	2.427	0	40	JEAB	
Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	9544475	RKYHPAOSNRYGBR-UHFFFAOYSA-N	488.562	2.469	0	40	JEAB	
C[C@@H]1Oc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc2NC1=O	9752368	UBFFDJOHBSRJQP-AWEZNQCLSA-N	487.534	2.217	0	40	JEAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C	11906153	JFOVUXUGOTVPCX-UHFFFAOYSA-N	452.554	2.361	0	40	JEAB	
O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2)NC1CCCC1	12480852	TXXNSLQQKPUXCZ-UHFFFAOYSA-N	480.500	2.342	0	40	JEAB	
COC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@H]1c1ccc(F)c(Br)c1	12913917	MLAMAKWKWHFDQN-ABAIWWIYSA-N	461.309	2.289	0	40	JEAB	
COc1ccc(N(Cc2cccs2)C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)cc1	13039322	XXLADMNZVRAULN-UHFFFAOYSA-N	461.565	2.402	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@H]1CCS(=O)(=O)C1	14247506	HTLGFHOYYAPBGS-WBVHZDCISA-N	462.524	2.421	0	40	JEAB	
Cc1cc(C)n2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2n1	15719715	NAILYQWYUSUZIF-UHFFFAOYSA-N	450.524	2.041	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)CC1	15858359	JTDVUJRQOZGXBB-LBPRGKRZSA-N	457.936	2.003	0	40	JEAB	
COc1ccc(-c2cc(C(=O)NCc3cccc(C)c3)n[nH]2)cc1S(=O)(=O)N1CCOCC1	15860860	RDRHDOKMPFMTLI-UHFFFAOYSA-N	470.551	2.345	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccc(Cl)cc21	20456684	QJLCGKSTWWMKGD-IBGZPJMESA-N	499.998	2.290	0	40	JEAB	
O=C(NCCc1ccccc1)C(=O)NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1	22228356	KCKUVKKLSORTRM-UHFFFAOYSA-N	457.596	2.315	0	40	JEAB	
C[C@@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(N2CCOCC2)cc1	24773835	OCDDNUWNXBLVNO-MSOLQXFVSA-N	495.532	2.218	0	40	JEAB	
Cc1cc(NC(=O)[C@@H](C)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)no1	24843438	ZQLJZZZJQADZOJ-IAGOWNOFSA-N	493.586	2.034	0	40	JEAB	
Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)ccc1Br	24969130	COBQAFXRQZXXJE-UHFFFAOYSA-N	483.388	2.234	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4c(C)cccc4C)C3=O)CC2)cc1	25461187	JBOYVDMVTSODPU-OAQYLSRUSA-N	499.589	2.119	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)C1	32205869	CYDHZBFAFGLSMG-MRXNPFEDSA-N	498.627	2.408	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(S(N)(=O)=O)ccc21	100877409	XQYMIARMDHMJNF-UZYVYHOESA-N	453.929	2.308	0	40	JEAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)s2)cc1	223298178	UTBJPLKXLCKAAX-UHFFFAOYSA-N	481.581	2.295	0	40	JEAB	
COc1cccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	223879091	OHBZBRBTMZHMDG-GJZGRUSLSA-N	454.570	2.131	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(Cl)cc1	224714073	XVAGPXMDYNGXCQ-UHFFFAOYSA-N	451.976	2.255	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	225470562	XDZIIOCWNVDSGW-UHFFFAOYSA-N	459.568	2.492	0	40	JEAB	
COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c1	408615393	PVHDAPZPKGNILS-SFHVURJKSA-N	461.540	2.009	0	40	JEAB	
O=C(Cc1ccc(Cl)cc1)N1CC[C@@H](O)[C@](O)(CN2CCN(Cc3ccc(F)cc3)CC2)C1	643551377	HWAXINYUQREQFP-NOZRDPDXSA-N	475.992	2.164	0	40	JEAB	
CCOC(=O)[C@H](C)Sc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC	923726	KUKWUFGQBIJQKH-AWEZNQCLSA-N	454.574	2.030	0	40	JEAB	
Cc1c(NS(=O)(=O)c2cc(C(=O)NCCN(C)C)ccc2Cl)c(=O)n(-c2ccccc2)n1C	3218289	UZDNYTYNEFVFSW-UHFFFAOYSA-N	492.001	2.230	0	40	JEAB	
COc1cc(C(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3)NC(C)=O)CC2)cc(OC)c1OC	4388357	CXLYWVWLNDGNIU-NRFANRHFSA-N	483.565	2.181	0	40	JEAB	
CC(=O)N(c1ccccc1)c1nc(COC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cs1	8853037	YZIRFHQOVLTRIX-KRWDZBQOSA-N	490.563	2.036	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCC(Cc4ccccc4)CC3)n2CCSc2ncccn2)n(C)c1=O	9282218	OULJWVFQKIRGLS-UHFFFAOYSA-N	491.621	2.475	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c(OC)c1	9704148	YLAXGGAFUXCXFJ-UHFFFAOYSA-N	478.523	2.292	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(OC)cc4OC)[C@H]3C2=O)cc1	9835981	ZPHJVUHJYOLVTQ-WOJBJXKFSA-N	453.455	2.034	0	40	JEAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NCc2ccco2)c1	9973174	OBHJRYRNKHQQKC-RTWAWAEBSA-N	497.456	2.449	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1	10433677	FDTRRCFQFHYMRD-LJQANCHMSA-N	464.471	2.185	0	40	JEAB	
COC(=O)C1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)CC1	10541897	LEJLULQMBDSSPP-UHFFFAOYSA-N	476.551	2.311	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H](C)OC(=O)c2sccc2S(=O)(=O)NC2CC2)cc1	10567792	PMTIBUGERYVARU-ZDUSSCGKSA-N	452.554	2.102	0	40	JEAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc3nnn(OCC(=O)Nc4cc(F)cc(F)c4)c3c2)C1	10906076	UNWOZTXPUXFRKA-ZDUSSCGKSA-N	465.482	2.197	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O	12983900	GFLQXWNHIYODST-XMMPIXPASA-N	469.563	2.163	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1	13037764	IOZRXKQLIZMDPR-KRWDZBQOSA-N	455.536	2.295	0	40	JEAB	
CCCN(C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1	13128862	JLLDDPKPSQCLBA-BWKNWUBXSA-N	483.590	2.102	0	40	JEAB	
CCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O	13576372	WKHJDASBBBYGAD-NIYFSFCBSA-N	471.517	2.138	0	40	JEAB	
Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)c(C)n1Cc1ccco1	14181170	FDHZLFQZYUSKKR-JXMROGBWSA-N	496.589	2.391	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)CC2=O)cc1	14202191	DIXBAAISAHAIFG-IEBWSBKVSA-N	487.578	2.026	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1OC	20028215	JTGNZFJBQWSUGK-GOTSBHOMSA-N	480.565	2.228	0	40	JEAB	
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1NS(C)(=O)=O	20453135	WYSFZLPPCXMEFE-UHFFFAOYSA-N	461.525	2.210	0	40	JEAB	
COc1ccc(NC(=O)CCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)N1CCOCC1	21201021	XRJQYLHCAPMVLG-UHFFFAOYSA-N	472.523	2.337	0	40	JEAB	
CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)c(OC)c2)C1=O	23076311	RLUWSYSJIXKPIA-NRFANRHFSA-N	461.496	2.348	0	40	JEAB	
COCCOC(=O)c1c(NC(=O)CNc2ccc(N3CCCC3=O)c(C)c2)sc(C(N)=O)c1C	25047001	QLGDMLCGNHMTOW-UHFFFAOYSA-N	488.566	2.444	0	40	JEAB	
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1	29831302	WUUJDLYLXXPLQU-UHFFFAOYSA-N	494.939	2.128	0	40	JEAB	
NC(=O)c1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1	32876189	MJXSLGIEWSBSDF-UHFFFAOYSA-N	454.918	2.245	0	40	JEAB	
CNC(=O)c1cn(-c2ccc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)nn2)cn1	33310099	MPLQSMDAGDDMGM-UHFFFAOYSA-N	450.446	2.449	0	40	JEAB	
O=C(CCC(=O)c1ccccc1)NCCC(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1	49574120	RUCUTNLIYFVCBX-UHFFFAOYSA-N	465.506	2.230	0	40	JEAB	
Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)O2	64988386	PTYDSSZGJJCMGT-FQEVSTJZSA-N	470.551	2.349	0	40	JEAB	
CC[C@H](C)N(C(=O)COC(=O)[C@H](C)SCC(=O)Nc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1	103300443	SOZDBZLXMLEWKD-LNLFQRSKSA-N	484.640	2.413	0	40	JEAB	
CC(C)c1ccccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	224238318	CXHLQQMMKJLAJP-UHFFFAOYSA-N	497.639	2.022	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	230100464	BIQGOBCGKAQJBD-UXHICEINSA-N	450.944	2.242	0	40	JEAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)c(OC)c3)N3N=CC=C[C@@H]3[C@@H]2C1=O	252346799	DFOCVBLERFIDIK-MNAPGUCWSA-N	489.484	2.087	0	40	JEAB	
CCOc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1cccc(OC)c1	256055617	NKPKOZCPZYYLKB-GRSHGNNSSA-N	452.492	2.124	0	40	JEAB	
CN1CCC(Cc2cccc(F)c2)(C(=O)N2CC[C@@](C)(O)[C@H](n3cnc4c(N)ncnc43)C2)CC1	257269993	MSHYDBIZOUPDDQ-NTKDMRAZSA-N	481.576	2.027	0	40	JEAB	
NC(=O)[C@H]1CCCN(Cc2cccc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccnc3)c2)C1	521734692	ULJFMNLMSKZPBU-IZZNHLLZSA-N	499.615	2.436	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	631352	XZVJJXIXNBATLA-AFHVAHMMSA-N	480.542	2.434	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)N3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	930512	OKGDLDKHOWNSLU-UHFFFAOYSA-N	455.584	2.141	0	40	JEAB	
O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	2637410	DCSLQRGHGGOYET-UHFFFAOYSA-N	463.865	2.054	0	40	JEAB	
Cn1c(=O)c2c(nc3n(C[C@@H]4CCCO4)c(-c4ccc(NC[C@H]5CCCO5)cc4)cn23)n(C)c1=O	9015372	CDZBQMCNFIHXDK-MOPGFXCFSA-N	478.553	2.123	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)CC1	9304441	HKOGBHZNDZJDKU-UHFFFAOYSA-N	491.610	2.016	0	40	JEAB	
CN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)[C@@]1(c2ccccc2Cl)CCCCC1=O	9547331	BHVCCKFFMHJANG-JOCHJYFZSA-N	492.363	2.238	0	40	JEAB	
CCc1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1	9632365	ORFMLHOTWNCRLA-INIZCTEOSA-N	457.577	2.344	0	40	JEAB	
COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)cc1	9671789	IBYSSSRCQDMWEH-UHFFFAOYSA-N	475.519	2.404	0	40	JEAB	
COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1	10030538	FIUVEMPYFLZCGG-LJQANCHMSA-N	476.551	2.257	0	40	JEAB	
COC(=O)C1=C(CS(=O)(=O)c2cccs2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	10273536	HQTIAKDFVSGSFW-QGZVFWFLSA-N	452.510	2.020	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1	11758269	VTRMXNKRKWKEAL-UHFFFAOYSA-N	483.506	2.035	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1	12030844	GDKNDJNUYQYPBG-MRXNPFEDSA-N	451.522	2.076	0	40	JEAB	
COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1	12467119	PETBQKFFKYQHKL-UHFFFAOYSA-N	467.551	2.413	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)cc1	12680484	HTMBUVOQTKLUAV-UHFFFAOYSA-N	497.621	2.128	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C	13142019	JAKNJDBILPVVKM-XAUMDUMWSA-N	452.573	2.114	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1	13151045	KKDDHGCOSNPCCU-PGRDOPGGSA-N	493.651	2.375	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	13623817	RIVXPYXRUBIGLG-UGKGYDQZSA-N	455.580	2.093	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1	14230497	ZCUYLPRKJXADRK-UHFFFAOYSA-N	492.623	2.153	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O	14231182	SRPYRGCJWQBVBB-JOCHJYFZSA-N	481.490	2.446	0	40	JEAB	
C[C@@H](OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	15222994	PKEBLZDGOOMBJF-CYBMUJFWSA-N	457.464	2.363	0	40	JEAB	
COC(=O)c1sc(S(=O)(=O)Nc2cccc(C(=O)NC3CC3)c2)c(C(=O)OC)c1C	15248118	DLAGRVCZEXUHIT-UHFFFAOYSA-N	452.510	2.323	0	40	JEAB	
NC(=O)COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1	15671914	GAAHTPHGPGRPEH-RTBURBONSA-N	494.470	2.357	0	40	JEAB	biogenic,in-vitro
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc2)CC1	18048515	SXMNWUJNTOYQPA-SFHVURJKSA-N	481.578	2.216	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(COC(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)nnc12	22029668	AFWNELBCSNFBRM-OAHLLOKOSA-N	454.874	2.078	0	40	JEAB	
CCN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC1	22246808	YWFJTICKKTXHPX-FQEVSTJZSA-N	466.003	2.402	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1ccccc1F	23078039	BALXYCQZEOKZLB-OAHLLOKOSA-N	479.530	2.097	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1)N1CCCC1	23873271	AXKPPJJGNWNINT-UHFFFAOYSA-N	455.627	2.039	0	40	JEAB	
COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1NS(C)(=O)=O	29967110	VBEMSWKXVMQATI-UHFFFAOYSA-N	467.569	2.106	0	40	JEAB	
COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1NS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C	30952832	XAJFKQLJZKAPML-YHEJKZAPSA-N	498.623	2.150	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nn1cnc3ccccc3c1=O)n2CC	32987961	SXVQWZVKWWAGIZ-UHFFFAOYSA-N	496.593	2.500	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2[C@@H]3C(=O)N4[C@H](c5ccco5)CC(=O)[C@H](C)[C@H]4[C@]34C=C[C@H]2O4)cc1	35485206	DHDLGDJICXZNAK-VXPCDHMRSA-N	462.502	2.405	0	40	JEAB	biogenic
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCC3(c4ccccc4)CCOCC3)cc2)CC1	223282073	OWSYCIGMYJPNAM-UHFFFAOYSA-N	471.623	2.242	0	40	JEAB	
Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CN2CCN(CCO)CC2)n1	257220459	DKXFDEPTGUVKST-HXUWFJFHSA-N	492.546	2.408	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260757876	SGMHQBNWHAXXIO-GOSISDBHSA-N	491.610	2.412	0	40	JEAB	
CN(c1ccc(OCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O	260808124	FTJBMSJZBVGOSN-GOSISDBHSA-N	461.540	2.009	0	40	JEAB	
O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCN1CCOCC1	408626326	WMNDPQJHTGRTEA-UHFFFAOYSA-N	482.400	2.093	0	40	JEAB	
O=C1C[C@@H](c2ccccc2)N(C(=O)CCCC(=O)N2CCNC(=O)C[C@@H]2c2ccccc2)CCN1	512201344	YLPNQVVUEYOSSG-ZRZAMGCNSA-N	476.577	2.336	0	40	JEAB	
COc1cc2c(cc1OC)-c1[nH]nc(C(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c1C2	604403874	BBVBYPZTCSEENU-WBVHZDCISA-N	475.549	2.009	0	40	JEAB	biogenic
CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2ccccc2C1=O	2079663	WIORZPRQZIXFHE-QGZVFWFLSA-N	463.895	2.165	0	40	JEAB	
Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)NCCN4C(=O)CSC4=O)cc3C2=O)c1	3370103	RLQVZTHLNPMZOF-UHFFFAOYSA-N	495.513	2.072	0	40	JEAB	
O=S(=O)(c1ccc(OC[C@H](O)CN2CCC(Cc3ccccc3)CC2)cc1)N1CCOCC1	4162246	MWMVENYKLDHQBM-HSZRJFAPSA-N	474.623	2.402	0	40	JEAB	
Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c2c1	6301290	UZXADZZLBVFJDE-UHFFFAOYSA-N	473.687	2.495	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6600927	QLRJGCPWVLUYGQ-UHFFFAOYSA-N	483.550	2.195	0	40	JEAB	
Cc1cccc(-c2nc(SCC(=O)NCc3ccco3)c3c(=O)n(C)c(=O)n(C)c3n2)c1	8598767	ONDBXSAGQLMWGU-UHFFFAOYSA-N	451.508	2.004	0	40	JEAB	
O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(S(=O)(=O)N2CCOCC2)c1	8939280	SGSRYGXKDYHWNO-UHFFFAOYSA-N	466.943	2.452	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	9127410	AZCVZONBHIWPDX-UHFFFAOYSA-N	498.026	2.271	0	40	JEAB	
O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)N1CCN(C(=O)c2ccco2)CC1	9337471	KQJNOIUGVQUSKJ-MHZLTWQESA-N	486.528	2.254	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)cc1	9539677	VADBRRYGMVLBGD-NRFANRHFSA-N	497.577	2.300	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1	9544983	UCDZXNHNKTXOGB-UHFFFAOYSA-N	477.627	2.271	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccccc2I)CC1	10095579	FKBDVQNADAVASQ-UHFFFAOYSA-N	489.335	2.433	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCN(Cc4ccncc4)CC3)c12	12639818	ZVVOXDNZAOMEEQ-HXUWFJFHSA-N	494.621	2.330	0	40	JEAB	
O=C(CCc1nc(-c2ccsc2)no1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	12894546	MFQIYMPMDKPFDT-UHFFFAOYSA-N	450.517	2.403	0	40	JEAB	
Cc1c(Nc2ccc(CNC[C@@H](O)CN3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C	13113296	RMFNDDQVLPKRSM-HSZRJFAPSA-N	451.571	2.011	0	40	JEAB	
CC(C)n1c(O)c([C@@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O	13541334	SNXNRZALGRZPQJ-ZDUSSCGKSA-N	460.874	2.193	0	40	JEAB	
CC1(C)CC(=O)c2ccc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc2O1	13693165	XRFRNSZYXONWMC-QHCPKHFHSA-N	480.517	2.320	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O	14019637	JFJXEEZVBZVURE-CLOONOSVSA-N	464.522	2.483	0	40	JEAB	
COc1ccc(-n2ccn3c(CCC(=O)N4CCN(c5ccccc5)CC4)nnc3c2=O)cc1	15736418	UMSWWEWVEFQBFR-UHFFFAOYSA-N	458.522	2.170	0	40	JEAB	
Cc1ccc([C@H](CN2CCOCC2)NC(=O)CNC(=O)c2ccc(Br)o2)cc1	16829278	LJKBSOPPXXLTFN-INIZCTEOSA-N	450.333	2.270	0	40	JEAB	
COC(C/N=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O)OC	20112303	XWFDREYZNGAQBP-HKVHJENASA-N	491.625	2.389	0	40	JEAB	biogenic
CC(C)NS(=O)(=O)c1cccc(CNC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c1	23111720	NJBAXDLYQYLFPY-UHFFFAOYSA-N	456.568	2.406	0	40	JEAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F	23297058	SRFDREXUDWNDKT-UHFFFAOYSA-N	498.454	2.234	0	40	JEAB	
CC(C)(C)OC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	25041078	KUHNJYJZDSWGMV-UHFFFAOYSA-N	482.422	2.258	0	40	JEAB	
O=C(COc1ccc(F)cc1)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCC2	27663131	QGBRGPVTCWTVSH-ZDUSSCGKSA-N	452.529	2.310	0	40	JEAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)cn2CC(=O)O	36352820	OZLCSDVMPHMFSE-XMMPIXPASA-N	481.505	2.407	0	40	JEAB	
O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21	36359358	BGKPJHLOBYYNNW-QHCPKHFHSA-N	451.479	2.398	0	40	JEAB	
CCCCCCN(CCN1CCOCC1)C(=O)c1cc(S(=O)(=O)N(CC)CC)cn1C	48310609	ARIABYXRFQMAKZ-UHFFFAOYSA-N	456.653	2.410	0	40	JEAB	
O=C(CN1CCN(c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)CC1)N1CCCCCC1	53517408	WRLOHXUFFOGUTO-UHFFFAOYSA-N	469.977	2.287	0	40	JEAB	
CCOC(=O)C1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	57594744	HTHQRPGDQDZTFT-SIKLNZKXSA-N	496.568	2.067	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223030021	SMTQZRPFXBQYFG-OAQYLSRUSA-N	461.584	2.323	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	230081595	CBALRDQHCBLURK-MOPGFXCFSA-N	464.971	2.414	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12	245229415	XHRMWFBTRXUYBH-LEOGJSCGSA-N	486.571	2.480	0	40	JEAB	
O=C1NCCN1CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1	257213554	CIBFCYHHJCVKTF-UPVQGACJSA-N	475.973	2.121	0	40	JEAB	
O=S1(=O)C[C@@H](O)[C@H](N(c2cccc(O)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	575422713	CCFPULGJENLFDV-HZPDHXFCSA-N	452.337	2.052	0	40	JEAB	
C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)COc1cccc3c1CCCC3)CC2	643564205	XKCYVMRQEFSOQS-FQEVSTJZSA-N	485.625	2.374	0	40	JEAB	
COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(CC1CC1)CC2=O	958317696	FBSUSCYJPOQCDM-VXKWHMMOSA-N	455.599	2.465	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2C[C@@H](O)COc1ccc(Cl)cc1	828756	KTLDBBWPUCTAFE-MRXNPFEDSA-N	455.902	2.129	0	40	JEAB	
C[C@H]1Oc2ccccc2N(CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)C1=O	8939141	DLZYHTCGZWSULS-OAHLLOKOSA-N	459.524	2.319	0	40	JEAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1cccc(F)c1	9057873	BFELBWMHLNQHCX-QGZVFWFLSA-N	499.586	2.238	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)cc1	9216955	VIKGXQAQXSFHKF-UHFFFAOYSA-N	454.552	2.087	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N[C@H]1CCCc2ccccc21	9465931	CNYHEPVEQKUNJX-FQEVSTJZSA-N	488.562	2.253	0	40	JEAB	
COc1ccc(CCNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)cc1	9744325	RPDIHTYJUYITPY-FQEVSTJZSA-N	491.585	2.243	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)C(C)C)CC1	9922821	UJNBKFOQKUGYNY-UHFFFAOYSA-N	464.515	2.257	0	40	JEAB	
C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NCCc3ccccc3)c3ccccc32)C[C@H](C)O1	10460729	ZTFHJBNMFUGXQU-PMACEKPBSA-N	497.617	2.410	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccccc2I)CC1	10662889	PZSLUHLVJHPYIE-UHFFFAOYSA-N	475.308	2.043	0	40	JEAB	
CCOC(=O)[C@@H]1CSCCN1CN1C(=O)N[C@@](C)(c2ccc(Br)cc2)C1=O	12909404	YHICBFVVJDRMQC-KSSFIOAISA-N	456.362	2.154	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c1	12995460	SBSVOZQLFQGGHO-QVKFZJNVSA-N	450.561	2.156	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(F)c(F)c1	13847365	AKTDXOHNGBQBTA-OAHLLOKOSA-N	467.494	2.278	0	40	JEAB	
COc1ccc(N2C[C@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1	13944423	RLUVVMHRYAQGNX-CYBMUJFWSA-N	477.502	2.302	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1	14164162	AZBMGIKCMXNFKB-HXOBKFHXSA-N	455.536	2.041	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(Br)cc2)CC1	17333087	FDJSBSDUVLXPBB-HNNXBMFYSA-N	482.400	2.473	0	40	JEAB	
CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1	20486732	QDDUXMSLPDZMDJ-UHFFFAOYSA-N	485.547	2.296	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCSc2nnc3n(C)c(=O)c4ccccc4n23)cc1	21737471	PNHVLBWFDFPKAD-UHFFFAOYSA-N	459.553	2.003	0	40	JEAB	
O=C1CSC(=O)N1CCN/C=C1/C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21	23873165	HMSXGIJGGIGKII-LICLKQGHSA-N	465.487	2.224	0	40	JEAB	
CCCCCn1nc(C(=O)OCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c2ccccc2c1=O	32957302	RAPYFPZFUIRGMT-UHFFFAOYSA-N	497.552	2.275	0	40	JEAB	
CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	33005173	GKKXRASQLXTMNY-DEOSSOPVSA-N	453.539	2.279	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)N2CCN(Cc3cc(OC)ccc3OC)CC2)ccc1Cl	40159607	MHXMELFYIKJDBB-UHFFFAOYSA-N	467.975	2.223	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)N1CCN(c2ccc(F)cc2)CC1	45970251	MLQFBCSGNPJWSJ-UHFFFAOYSA-N	456.547	2.331	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)Cn2nnc(-c3cccs3)n2)cc1	102907677	OFOIRYQBBDFRRQ-MRCUWXFGSA-N	454.537	2.292	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1	223210794	WBMOQADALXQABX-GFCCVEGCSA-N	476.989	2.248	0	40	JEAB	
COc1cccc(N(CCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)c1	223241061	UVNMFAXNUKAPFK-UHFFFAOYSA-N	489.594	2.315	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCSc2nc(C)n[nH]2)cc1Cl	226067485	KKHZLIPLIPHKNL-UHFFFAOYSA-N	461.997	2.084	0	40	JEAB	
CCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)[C@@H](c4ccc(OC)cc4)C3)ccc21	257200261	ACPPPOUMFIKNPN-OAQYLSRUSA-N	452.511	2.467	0	40	JEAB	
CC(C)n1cnc2cc(C(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)ccc21	257225951	FINONRVJDIPDIU-RDPSFJRHSA-N	481.553	2.267	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)Cc3cccnc3)CC[C@@H]2Oc2ccc(F)cc2)CC1	257279559	OHFFYMKZBACAKF-REWPJTCUSA-N	454.546	2.223	0	40	JEAB	
Cc1ccc(C)n1-n1c(CCCN2C[C@H](C)N[C@@H](C)C2)nnc1CCCN1C[C@H](C)N[C@@H](C)C1	260572157	JMPKSSQQNXNXKR-CMOCDZPBSA-N	470.710	2.237	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1OCC(=O)O	409231058	HZAJQJWNRJUXPG-IZZDOVSWSA-N	460.224	2.066	0	40	JEAB	
COCCCn1c(C)cc(=O)c([C@H](CC(=O)OC)c2cc3ccc(OC)cc3n(C)c2=O)c1O	1547205950	ATZMCSQRGSCARU-GOSISDBHSA-N	470.522	2.454	0	40	JEAB	
C[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)c1ccc(N2CCNC2=O)cc1	1570602463	GSLUEFKRTRYXHD-HBGVWJBISA-N	452.511	2.165	0	40	JEAB	
O=C(OCC(=O)N1CCCCC1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F	3371348	IUOBLIGGZCKKEW-FQEVSTJZSA-N	460.527	2.497	0	40	JEAB	
Cn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccco1	8705172	OMIZARFWIRCVFP-UHFFFAOYSA-N	497.986	2.480	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)NC(=O)N[C@@H]1C	9125735	RHLZLKYXJZTJHU-OAHLLOKOSA-N	499.545	2.113	0	40	JEAB	
COC(=O)c1ccccc1NC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	9704189	OAYYUHAPLILDBO-UHFFFAOYSA-N	469.519	2.277	0	40	JEAB	
CC(=O)N1c2ccc(S(=O)(=O)NCCn3nc(-c4ccc(F)cc4)ccc3=O)cc2C[C@@H]1C	9844645	IGLDDJDHVWBZMW-HNNXBMFYSA-N	470.526	2.325	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](SCCOc2ccccc2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	10013402	LKOCTMAGJHLDOO-NQQQLTFYSA-N	498.550	2.190	0	40	JEAB	
COc1ccc(-c2nnc3n(Cc4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)cc1	10969287	JWOWZVVYRMAIAO-UHFFFAOYSA-N	450.886	2.459	0	40	JEAB	
Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	11402170	NRNICVVJQOBACL-KVSKMBFKSA-N	452.573	2.256	0	40	JEAB	
COc1ccccc1NC(=O)c1cnc(SCC(=O)NCc2ccc3c(c2)OCO3)n(C)c1=O	12236930	GICTWJIZQRZTSR-UHFFFAOYSA-N	482.518	2.178	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CNCCc2ccccc2)c1	12587883	ILPABOYJQZSIOG-UHFFFAOYSA-N	474.627	2.325	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1	12772291	XEGSHJBFGQHHNC-QGZVFWFLSA-N	484.600	2.160	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1Br	12913022	RTNHDOWMLCCQTH-UHFFFAOYSA-N	493.376	2.292	0	40	JEAB	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	13103075	RLBJMXHHBOVXJW-NTDBWNAOSA-N	480.583	2.332	0	40	JEAB	
COc1ccc2c(C)c(CC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(=O)oc2c1C	13609809	CDOLFCARAWYJRT-QHCPKHFHSA-N	492.528	2.472	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CC=C(c2ccccc2)CC1	14136902	VROCEBOCJWHNIT-UHFFFAOYSA-N	497.617	2.470	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)CC1	14226550	NISYFPYSKFYWHW-CYBMUJFWSA-N	461.540	2.060	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	19220895	ZHUYCJAKVVXUCL-XMMPIXPASA-N	489.580	2.390	0	40	JEAB	
C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(CC(=O)N2CCOCC2)CC1	22780894	URFJVOQQVJBIGA-KRWDZBQOSA-N	467.595	2.189	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCCN3CCN(C)CC3)c2)CC1	22933776	HFVZVZWCOLXIFA-UHFFFAOYSA-N	457.040	2.128	0	40	JEAB	
O=C(c1ccccc1Cl)N1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1	35307563	GUCQBNWMUYTCEN-SFHVURJKSA-N	468.019	2.056	0	40	JEAB	
O=C(NCc1cccc(F)c1)c1nnn2c1Sc1c(C(=O)NCc3cccc(F)c3)nnn1CC2	36489963	WZQVWCJCOLIHHH-UHFFFAOYSA-N	496.503	2.173	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(F)c1	44884823	VICNSNRYMXBBIQ-UHFFFAOYSA-N	478.527	2.426	0	40	JEAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ncccn3)CC2)cc1	57290042	DKXFFWLQNUZKNM-UHFFFAOYSA-N	480.594	2.058	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC[C@@H]1CCN(CC(F)(F)F)C1	58167801	UHPOPYYHACIXAE-GOEBONIOSA-N	453.552	2.087	0	40	JEAB	
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCC(N2CCCCC2)CC1	72329717	RXAXLWYTZWYNSQ-UHFFFAOYSA-N	494.552	2.269	0	40	JEAB	
Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1	79485256	BOKHVGUFZSNSMG-UHFFFAOYSA-N	454.571	2.123	0	40	JEAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)cc(OC)c1OC	222630479	PXSFHGQRWVXEKX-UHFFFAOYSA-N	466.556	2.437	0	40	JEAB	
CCn1c(CCCC(=O)N2CCC[C@]3(CC2)Cc2c(n(C)c(=O)n(C)c2=O)O3)nc2ccccc21	257272343	NCBFMTRFXVJAKO-SANMLTNESA-N	479.581	2.163	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc(C(=O)OC)c1	408605443	IVMLOEVSLCFINT-UHFFFAOYSA-N	499.339	2.427	0	40	JEAB	
COC[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408621012	NIQTZNGUKNJCJG-KRWDZBQOSA-N	450.557	2.088	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccc(OC)cc1	409115418	JDBQCOOLRMWZOC-SADKCHQCSA-N	489.553	2.438	0	40	JEAB	
CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(OC)c3)CC2)cc1	922778	CFLAPVXFEFEQGK-KRWDZBQOSA-N	467.613	2.283	0	40	JEAB	
CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1	1264405	GNIXOWBTGUGEBY-UHFFFAOYSA-N	462.597	2.294	0	40	JEAB	
COc1cc(CCCS(=O)(=O)O)ccc1O[C@H](Cc1cccc(OC)c1O)CS(=O)(=O)O	2036767	FOGYNLXERPKEGN-MRXNPFEDSA-N	490.552	2.108	0	40	JEAB	
CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12	3404440	XEBQSZURHZOVNA-GOSISDBHSA-N	469.544	2.339	0	40	JEAB	
COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	8780165	YXUALURWMUPIRK-OAHLLOKOSA-N	476.555	2.114	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)CNC(=O)c1cccs1	9129245	JFWLTLNZJARBKI-UHFFFAOYSA-N	479.580	2.143	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccc2c(c1)OCCO2	9306410	HFGRNYRFPJZOSH-HOTGVXAUSA-N	491.541	2.141	0	40	JEAB	
O=C(Cn1cnc2c(nnn2-c2ccc(Br)cc2)c1=O)N1CCc2ccccc21	9517790	ZLXWEPPKSIWSKI-UHFFFAOYSA-N	451.284	2.329	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9632048	BRVDGUHUWPHFHO-DEOSSOPVSA-N	482.562	2.193	0	40	JEAB	
Cc1csc2nc(CNc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)cc(=O)n12	9793549	VJWQIBTXXRJXPT-UHFFFAOYSA-N	489.623	2.298	0	40	JEAB	
CN1CC(=O)N(CCCC(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O	9875799	PKPNXMCZVQGVQP-UHFFFAOYSA-N	490.626	2.241	0	40	JEAB	
Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCCO3)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	10525348	QQUQBCNUMLEQPN-UHFFFAOYSA-N	485.566	2.347	0	40	JEAB	
O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)c1ccco1	12485865	MTGQRMLTXYMASO-OFNKIYASSA-N	462.506	2.474	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	12632674	XZQHXLDAEGXMCP-MRXNPFEDSA-N	477.587	2.499	0	40	JEAB	
O=C(CNC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	12660405	DTTZIOJYDSISDA-FGZHOGPDSA-N	492.532	2.197	0	40	JEAB	biogenic
O=C(CNC(=O)c1ccc(OC(F)F)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	12950751	IVZRPPDLJASIAH-UHFFFAOYSA-N	453.467	2.441	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1	12984465	GORVUUJKMARFGO-UHFFFAOYSA-N	455.540	2.383	0	40	JEAB	
O=C(Cc1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13039338	AOMZDHMUZRHDDO-UHFFFAOYSA-N	456.564	2.412	0	40	JEAB	
COc1ccc(OC)c(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)c1	13565586	AIGIMWPALVDWKV-QHCPKHFHSA-N	467.566	2.480	0	40	JEAB	
COc1cccc(C(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1	13956698	JAZGORGRJDHXBJ-UHFFFAOYSA-N	480.594	2.195	0	40	JEAB	
CCN(C(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@H]1CCS(=O)(=O)C1	16074097	NTEOOEGWIGGKTI-RYUDHWBXSA-N	455.627	2.380	0	40	JEAB	
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)(C3)C2	18045175	GTMNGZJQAAVELM-ISVJADKWSA-N	491.610	2.202	0	40	JEAB	
Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN4CCC[C@@H]4C3)c(=O)[nH]c2c1	22799186	SALFWCHEXNOMBM-PWHSHALESA-N	463.586	2.180	0	40	JEAB	
CCCCN(C(=O)Cn1c(C)nc2ccccc2c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23112570	AQESKWYCLPYQKL-UHFFFAOYSA-N	488.548	2.019	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	23847089	ZVMOPRIYBQWHQC-UHFFFAOYSA-N	455.580	2.364	0	40	JEAB	
COc1cccc(NC(=O)[C@H](OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccccc2)c1	32669933	IRVWDKAUDKWVJD-XMSQKQJNSA-N	499.545	2.084	0	40	JEAB	
CCCCn1c(CN2Cc3ccccc3C[C@H]2C(N)=O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	35361536	GTAVVNOHTQQEKS-NRFANRHFSA-N	486.576	2.147	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccccn4)CC3)c[nH]c2c1	36365643	KUWUAJHVKJTRDC-YQTDCCHMSA-N	463.494	2.086	0	40	JEAB	
CCCSc1ncc(Br)c(C(=O)N[C@@H](CCSC)C(=O)NCCC(=O)OC)n1	46086226	QDHKWUWOIHBJQH-LBPRGKRZSA-N	493.449	2.272	0	40	JEAB	
CSc1cccc(N2C[C@@H](C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)CC2=O)c1	49574125	IELOTZWNCWIUQO-HTAPYJJXSA-N	481.574	2.272	0	40	JEAB	
O=C(CC(F)(F)F)N1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1	69383779	IVWNPHCWNNNBQH-UHFFFAOYSA-N	465.469	2.237	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(Oc2cnc3ccccc3n2)CC1	90678435	LYXSDAIYGXJCCM-UHFFFAOYSA-N	482.562	2.334	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc2c1CCC2	103067581	IBFCLLFZWWKQMX-CHWSQXEVSA-N	462.524	2.070	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1	103126014	WPAUTAIOICUDKJ-WHRDDLDESA-N	469.563	2.442	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc4C3)C2=O)sc(C(=O)NC)c1C	104470276	DRGWLIJHHRMEOX-DEOSSOPVSA-N	498.561	2.011	0	40	JEAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NC(C)(C)C	222693245	LOKDWYPBEPTVFG-KRWDZBQOSA-N	471.579	2.472	0	40	JEAB	
C[C@@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223880440	GFPVDBRBGMFGDH-CHWSQXEVSA-N	460.524	2.400	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)c1ccc2c(c1)OCCO2	225043976	HXKVSKRTMHXPBI-UHFFFAOYSA-N	463.537	2.166	0	40	JEAB	
CN(CC1(O)CCN(c2ccnc3ccncc23)CC1)C(=O)c1ccc(OCC(=O)O)cc1	257212636	CEHPVAJYWMSRIR-UHFFFAOYSA-N	450.495	2.197	0	40	JEAB	
Cc1cn([C@H]2CCN(C(=O)CCCOc3cccc4cccnc34)C[C@]2(C)O)c(O)nc1=O	257246592	IUUFOHCKHXIQEN-CYFREDJKSA-N	452.511	2.189	0	40	JEAB	
Cc1ccc(NC(=S)NCCN(C(=S)Nc2ccc(C)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575421366	PHIAXOJBIWGCCF-WOJBJXKFSA-N	492.692	2.447	0	40	JEAB	
COC(=O)COc1ccccc1[C@H](CC(=O)OC)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604419358	XMAFMAOHJWWZNU-SFHVURJKSA-N	469.494	2.075	0	40	JEAB	
COc1ccc(C(=O)NC[C@H]2Cc3c(nn(C)c3C(=O)NCc3ccccc3)CO2)c(OC)c1	1565556458	UEJWOFMWEZKUOR-GOSISDBHSA-N	464.522	2.239	0	40	JEAB	
O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)no2)CC1	1238072	YIRULZAXOKEDER-GOSISDBHSA-N	460.556	2.310	0	40	JEAB	
COc1cc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2N)cc(OC)c1OC	2415305	FKAZDZSZUMNSII-UHFFFAOYSA-N	459.484	2.144	0	40	JEAB	
Cn1nc(C(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c2ccccc2c1=O	3558105	KOWJHFWXWFGPDI-WQRHYEAKSA-N	478.486	2.129	0	40	JEAB	
CS(=O)(=O)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1	4388414	YBOFYBXHDLJFCJ-GOSISDBHSA-N	476.580	2.354	0	40	JEAB	
CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC)cc3)c(=O)n12	8440160	BPFRHTXENDSDQK-UALQITOOSA-N	450.516	2.258	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C	9222434	WIIZBZJWWLAHOQ-ZDUSSCGKSA-N	496.593	2.181	0	40	JEAB	
COC(=O)CN1C(=S)N(CCc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1	9299699	RYWLUNJIRAOXBW-IBGZPJMESA-N	455.536	2.237	0	40	JEAB	
CC(C)CN(C(=O)CSc1nnc2n1CCCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9499277	FQUFYBBDIWAJKJ-UHFFFAOYSA-N	497.625	2.266	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1Cl	9675116	SSZSQADPQIBHMC-RTBURBONSA-N	473.873	2.298	0	40	JEAB	
O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9873076	FLBKZEGQRRKHMI-UHFFFAOYSA-N	471.579	2.285	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(C(=O)C3CC3)CC2)cc1	10022325	YKRLWSPPPCMDKU-UHFFFAOYSA-N	494.577	2.448	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C(=O)NC1CCCC1	10070708	WOHWEXVZXCZGRR-MRXNPFEDSA-N	480.583	2.239	0	40	JEAB	
Cc1ccc(OC[C@H](O)Cn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10386145	LPCLUBLCFAJPFY-LJQANCHMSA-N	463.538	2.103	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C(=O)OCC)c1C	11342691	NNJSTIRRXYNAIW-UHFFFAOYSA-N	480.520	2.193	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3N3CCCC3)c2)CC1	12552637	YPDKXWJTXDFVAT-UHFFFAOYSA-N	456.612	2.495	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C	12764700	QYQHLHGWSTUNFN-ZIAGYGMSSA-N	477.514	2.188	0	40	JEAB	
Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(CC(=O)N5CCOCC5)CC4)cc3)o2)cc1	12972619	OOXUUTSIBJWQDY-UHFFFAOYSA-N	475.549	2.329	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1	13030295	WRLBZSZWJOAZQX-ZDUSSCGKSA-N	483.388	2.302	0	40	JEAB	
O=C(O)CC/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccs1	13132567	BUBNUMYVLKLFQN-HKWRFOASSA-N	468.513	2.358	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	14245904	PZVXUTBBMMRGKU-UHFFFAOYSA-N	459.524	2.456	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)Cc1ccccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	15940633	BAQAVGIRLYKBJV-UHFFFAOYSA-N	477.993	2.118	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	15970359	ZRQRINDWSNDLFI-ZDQHKECQSA-N	478.936	2.431	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)NC(=O)OC/C=C\COC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	16310225	MFRYPJQGVKSZQS-ARJAWSKDSA-N	482.536	2.390	0	40	JEAB	
CCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c2ccccc21	16600492	QQTPQGZXZPGMBH-UHFFFAOYSA-N	470.595	2.363	0	40	JEAB	
Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)c1	17026633	LTYXOABHPWYRMX-UHFFFAOYSA-N	454.556	2.002	0	40	JEAB	
CN1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c2nc3ccccc3nc21	17364666	XMOINGKEMQOIQL-UHFFFAOYSA-N	468.535	2.438	0	40	JEAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cccc2ccccc12	22229353	XHJANIKEJRLDNY-UHFFFAOYSA-N	467.547	2.158	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1	22917291	PXFXRUULNYBJBZ-UHFFFAOYSA-N	450.992	2.347	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc3c(cc2Br)OCCO3)cc1	23193337	AQANDIUQUAIVRL-NSHDSACASA-N	498.355	2.484	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1	24117848	MALCLHNFIWKMMK-LJQANCHMSA-N	451.523	2.164	0	40	JEAB	
O=S(=O)(NCCS(=O)(=O)N1CCc2ccccc21)c1ccc(OC(F)(F)F)cc1	30441002	VSTPGLFSRRDASJ-UHFFFAOYSA-N	450.460	2.256	0	40	JEAB	
CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1	33339556	HBCKOTOEHKKGBX-DEDYPNTBSA-N	451.504	2.066	0	40	JEAB	
CCOc1ccc([C@@H]2NC(=O)NC(CN3CCN(c4ccccn4)CC3)=C2C(=O)OC)cc1	57415421	BCXZXZXPVUYMBR-QFIPXVFZSA-N	451.527	2.084	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	222943930	BGACFGAVKAITBD-GOSISDBHSA-N	475.611	2.479	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223220237	BJRNMXHMRUFLKX-OAQYLSRUSA-N	477.558	2.348	0	40	JEAB	
COc1ccc(CCCNC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	224052861	PWZZXNXSNXXYCQ-UHFFFAOYSA-N	466.556	2.091	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224644870	FDJUNMHBGNTUJW-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(Cl)cc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O	224715059	RXRXNMZNCIQSPO-UHFFFAOYSA-N	482.002	2.263	0	40	JEAB	
COc1ccccc1N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O	224748349	XREDFKSXKUKEMR-UHFFFAOYSA-N	475.611	2.390	0	40	JEAB	
CNc1cc(N2CCC[C@](O)(CNCc3ccc(OCCCN4CCCC4=O)cc3)C2)ncn1	257313954	UUVFFNPGUBSZRF-VWLOTQADSA-N	468.602	2.031	0	40	JEAB	
CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1	408664365	ZLCDULIIUISODF-OAHLLOKOSA-N	459.886	2.414	0	40	JEAB	
C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3ccc(=O)n(C)c3)CC2)C(=O)N1	643560687	AXFLBNRRKOAQRI-LJQANCHMSA-N	494.592	2.105	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1	3261922	KYDYSJDHDXBPAR-VGOFMYFVSA-N	459.524	2.011	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)NC)c2)sc2c1CCC2	3488364	TVFHTXXYKWELDD-UHFFFAOYSA-N	466.537	2.117	0	40	JEAB	
Cc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)o1	8706891	CEPVLZGZIWHSKR-UHFFFAOYSA-N	476.599	2.280	0	40	JEAB	
CCc1cccc(-n2c(SCC(=O)NC(=O)NCc3ccco3)nnc2N2CCOCC2)c1	8710689	GEBNFJMVUVPVKM-UHFFFAOYSA-N	470.555	2.377	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cc1	8754162	LKRHSKLSJUYNAN-UHFFFAOYSA-N	454.570	2.324	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3N3CCN(C)CC3)cc2)C[C@H](C)O1	9223287	QAJFODYHXYAEIV-OALUTQOASA-N	472.611	2.489	0	40	JEAB	
O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N[C@H]1CCS(=O)(=O)C1	9245423	OHSYRTBYMPSGLI-LBPRGKRZSA-N	456.977	2.241	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4F)C[C@]34C=C[C@H]2O4)cc1OC	9340921	FVGOOLQGBJRUBV-PTGPVQHPSA-N	452.482	2.488	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1CCN(C(=O)c2ccco2)CC1	9534793	FFIUAYQKAMYYBY-UHFFFAOYSA-N	461.540	2.100	0	40	JEAB	
Cc1ccccc1C(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccco2)S(=O)(=O)c2ccccc2)CC1	9764253	PKMYXEHUOCQQIN-HSZRJFAPSA-N	495.557	2.102	0	40	JEAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	9798296	MFOYJPOSGQWQLP-QGZVFWFLSA-N	470.551	2.043	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N1CCCc2cc(S(=O)(=O)N3CCOCC3)ccc21	10119279	SIDDLTDWYJQACN-UHFFFAOYSA-N	466.581	2.166	0	40	JEAB	
O=C(/C=C\c1ccc2c(c1)OCO2)NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21	12071731	ZMTGWYATAMBCRG-YWEYNIOJSA-N	461.453	2.339	0	40	JEAB	
O=C(CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	13942024	KIZVNCSPDYZSOY-VXKWHMMOSA-N	490.516	2.353	0	40	JEAB	
CCOc1cc(C(=O)N2CCN(c3ncccn3)CC2)ccc1OCC(=O)N1CCCCC1	15700932	PEGMSASGXVTJKA-UHFFFAOYSA-N	453.543	2.229	0	40	JEAB	
O=C(C[C@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2	19817487	AZFWZEXPVLFQCK-FQEVSTJZSA-N	477.521	2.056	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1OC	20017203	FMSLMVXDKWLNJS-KRWDZBQOSA-N	478.567	2.438	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	20649655	SWFARLVAVGTGDX-GOTSBHOMSA-N	480.565	2.315	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	22924406	NZPFMZGVBIUKRT-UHFFFAOYSA-N	495.001	2.075	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)c2ccn(COc3ccc(Br)cc3)n2)cc1	27973036	HRIXZWXNJGTINH-UHFFFAOYSA-N	465.329	2.260	0	40	JEAB	
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)n1	31712063	ALXSNSRSELPUFY-RUZDIDTESA-N	473.537	2.482	0	40	JEAB	
O=C(NC1CCN(C(=O)c2ccccc2)CC1)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1	36396590	JVRXVHJRJSOXOL-RTWAWAEBSA-N	455.555	2.389	0	40	JEAB	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCN1CCOCC1	95613835	PIAALWOUGPTRLF-UHFFFAOYSA-N	457.534	2.023	0	40	JEAB	biogenic
COC(=O)[C@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	101025441	IVWIRFXXLFTTTL-FXPVBKGRSA-N	455.311	2.119	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O	138889486	NRDFFVLGRFVALC-CQSZACIVSA-N	489.912	2.341	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)n1	222766332	MGBFLKQFWRWNBY-UHFFFAOYSA-N	467.617	2.320	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1ncn[nH]1)c1ccccc1	226049250	MNMUNIXBZIKRJI-UHFFFAOYSA-N	461.569	2.226	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H](C5=Cc6sc(=O)[nH]c6S[C@H]54)[C@H]3C2=O)cc1	245228786	FOHYHWZBAUZCFV-HFQCNWJOSA-N	453.545	2.492	0	40	JEAB	
CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1	408652603	GEFKVDVJQTYRFJ-CQSZACIVSA-N	459.886	2.414	0	40	JEAB	
Cc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408658810	RMBWUHCSGQUQMC-OAHLLOKOSA-N	474.311	2.433	0	40	JEAB	
CN1CCN2[C@H](C1)C(=O)N(Cc1ccccc1)C21CCN(C(=O)c2ccc(Cl)cn2)CC1	1772595331	NFBPIFFJELFGGD-OAQYLSRUSA-N	453.974	2.326	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C/c3cccc(O)c3)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1	4461426	ACXANHGQWKOWFJ-ZNQKWNQWSA-N	466.515	2.327	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	8636800	CHIGNBXRBAADKQ-YMFQVDJJSA-N	450.516	2.425	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O	9377816	LDUCKMWFLTVZIL-UHFFFAOYSA-N	462.572	2.363	0	40	JEAB	
CCN(C(=O)CN1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccccc1C)[C@@H]1CCS(=O)(=O)C1	9603546	FFTGBWSTKXPGQM-GCJKJVERSA-N	498.605	2.187	0	40	JEAB	
O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(CCc3ccccc3)c(=O)n(C[C@@H]3CCCO3)c12	9779388	XAPIGLPHOUQSCC-FQEVSTJZSA-N	458.518	2.259	0	40	JEAB	
O=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	10708411	XONSXYUOAFLPTN-UHFFFAOYSA-N	450.944	2.328	0	40	JEAB	
O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)N1CCN(c2ccncc2)CC1	12523528	MYJDEBNHAHPXFQ-UHFFFAOYSA-N	499.637	2.055	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1cc(C(C)=O)c(C)o1	12789177	JSROPJFXCSDTFI-UHFFFAOYSA-N	450.513	2.391	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccc(F)cc2N1	12987471	WKNQYYQHLFQLRQ-KRWDZBQOSA-N	451.907	2.438	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)Cc1ccccc1	13858191	HGXDEMBSGBDFLX-UHFFFAOYSA-N	479.986	2.263	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1	17051328	PSVRZWMFBUSMPT-LJQANCHMSA-N	467.595	2.462	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1	20080713	NNINXDHXICILSX-DEOSSOPVSA-N	489.580	2.307	0	40	JEAB	
COc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	20083990	BQHFZRFPBKNCFB-OAQYLSRUSA-N	491.552	2.419	0	40	JEAB	
COc1cc2ncn(CC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c(=O)c2cc1OC	20735675	DCWDHLXWZFDHME-UHFFFAOYSA-N	474.520	2.066	0	40	JEAB	
CCn1c(CCC(=O)NCc2cn3ccccc3n2)nc2cc(S(=O)(=O)N(C)C)ccc21	22007288	CTONORWBUCUUQZ-UHFFFAOYSA-N	454.556	2.203	0	40	JEAB	
O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccccc1Sc1ccccc1	22798168	HYOPUGTXLLJVPI-UHFFFAOYSA-N	454.596	2.253	0	40	JEAB	
O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O)c(=O)[nH]1	25694113	YQHCGMPQZCIQPS-BIGMCNFVSA-N	486.524	2.165	0	40	JEAB	biogenic
CC[C@@H](C)[C@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)Nc1ccc(O)cc1	32124099	CZZLTSPCACQYHR-PEBXRYMYSA-N	468.510	2.289	0	40	JEAB	biogenic
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c3s2)C1	33141277	PIOODVBGGNIHPL-QGZVFWFLSA-N	472.615	2.212	0	40	JEAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(SC(F)F)cc3)CC2)o1	36846660	HTYRYWQAHARXHU-UHFFFAOYSA-N	476.552	2.397	0	40	JEAB	
CCN(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(C)ccc1OC	39985634	CGSFQPQOBFFQAQ-UHFFFAOYSA-N	450.557	2.390	0	40	JEAB	
COc1ccccc1N1CCN(CCNC(=O)C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)CC1	49512398	IJVVRSKWJUIVGA-UHFFFAOYSA-N	479.581	2.007	0	40	JEAB	
O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)NCc1ccccc1CS(=O)(=O)N1CCOCC1	102410829	RGYMKHXJAKHRMB-UOYQGRGCSA-N	462.612	2.186	0	40	JEAB	
O=C(NCc1ccccn1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1	113491170	VBRYNLHJJUQPDB-DNQXCXABSA-N	484.556	2.186	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222601664	ZVXNASRBTXZTHA-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	224065549	RISPDRPNLYVKJY-IBGZPJMESA-N	475.611	2.447	0	40	JEAB	
CCS(=O)(=O)N(C)c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	224302597	GHZUVKPUTUKACW-UHFFFAOYSA-N	495.623	2.066	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	409006252	ZQEVFOMUYNLKQO-UHFFFAOYSA-N	497.614	2.328	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)c(OC)c1	409027022	QSSQECBTUYMGQX-UHFFFAOYSA-N	461.540	2.345	0	40	JEAB	
C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)COc3ccccc3)CCN21	514290012	RERYNQVVZXMICF-RDPSFJRHSA-N	457.958	2.139	0	40	JEAB	biogenic,in-vitro
Cc1nc(C(=O)N2CCC3(CCCCOc4ccccc4C(=O)NCCNC3=O)CC2)co1	1848354562	MPGMFJAKMPAEEZ-UHFFFAOYSA-N	454.527	2.314	0	40	JEAB	
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1	920951	CNUKHIOXNPYIJG-UHFFFAOYSA-N	458.602	2.071	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCC2	2490339	CXCLEGQQIKGPOI-UHFFFAOYSA-N	456.476	2.191	0	40	JEAB	
COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCC(N)=O)c(OC)c1	2700316	IANLQKNTYCWGFV-OAQYLSRUSA-N	464.482	2.087	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC3CCCCC3)[nH]c2=O)cc1OC	2712626	ZKFFQTQFAMPPFJ-UHFFFAOYSA-N	461.544	2.163	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccccc2)c1	8882915	VJFZQGMCVKQPGR-UHFFFAOYSA-N	481.958	2.282	0	40	JEAB	
COCCNC(=O)NC(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1	8888368	WMVWAFILQBGQOX-UHFFFAOYSA-N	468.462	2.309	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)Nc3ccccc3OC)C2)cc1	9134627	RMHGQZJNXKPODT-KRWDZBQOSA-N	475.567	2.250	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2CCSc1ncccn1	9192866	LZTWHYADIJIMIT-UHFFFAOYSA-N	477.594	2.465	0	40	JEAB	
Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	9403048	HHYQTYIUMYVQDO-VDZJLULYSA-N	452.573	2.114	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	9488465	IFPSCLKSZIJMIC-QYUDBREXSA-N	471.872	2.265	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)Cc2ccccc2Cl)cc1	9533915	YTXFMNWVZSVYDF-UHFFFAOYSA-N	465.959	2.348	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(OC)c(OC)c1	9761803	MJIQZNQSMGCMKZ-UHFFFAOYSA-N	453.451	2.444	0	40	JEAB	
Cc1nc(Cc2nnc(SCC(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)o2)cs1	9781264	CPERUYCDOHJPAB-UHFFFAOYSA-N	493.636	2.192	0	40	JEAB	
COc1ccc(CNC(=O)CCC(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1	9971014	NVKVUQCOFSKRKL-UHFFFAOYSA-N	481.549	2.375	0	40	JEAB	
CCn1c(CCC(=O)N(C)CC(=O)Nc2cccc(F)c2)nc2cc(S(=O)(=O)N(C)C)ccc21	12519840	KMXKUIUMXWNNSV-UHFFFAOYSA-N	489.573	2.475	0	40	JEAB	
CCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1	12786110	FENINXPTGXGODN-IBGZPJMESA-N	453.539	2.091	0	40	JEAB	
Cc1cccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	12905740	XMNPSAJQOPPCNB-INIZCTEOSA-N	488.595	2.111	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(=O)c3cccs3)C(C)C)CC2)cc1	14125778	JWGQPBHVGAZBDY-IBGZPJMESA-N	465.597	2.044	0	40	JEAB	
COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1	18137536	QANWBKGCGYSKST-ROUUACIJSA-N	460.490	2.317	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	22229244	DJJLXUJUDJTGIL-UHFFFAOYSA-N	465.959	2.431	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	22248808	UYGKIRNULYEBEJ-UHFFFAOYSA-N	475.976	2.035	0	40	JEAB	
COCCCN1C(=O)c2ccc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cc2C1=O	27418698	KRBHCPWOJSGKAF-UHFFFAOYSA-N	461.400	2.311	0	40	JEAB	
O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	30494740	QMGQGNWEVAEHIW-UHFFFAOYSA-N	483.999	2.162	0	40	JEAB	
CCCCNC(=O)c1c(C)c2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ncn2c1C	33293055	ARDMWTMCWDLUMB-UHFFFAOYSA-N	453.499	2.053	0	40	JEAB	
O=C(Cn1cc(I)c(=O)c(I)c1)NC(C1CC1)C1CC1	40050907	WLKXDTYTOZJLNM-UHFFFAOYSA-N	498.102	2.362	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	44904756	OTDUNBNXHUGZQZ-AWEZNQCLSA-N	493.542	2.210	0	40	JEAB	
CCCC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1	72260192	POYWRBRPROVWEC-UHFFFAOYSA-N	479.368	2.227	0	40	JEAB	
O=C(NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1	77101231	JNKYMAKJLQVONN-UHFFFAOYSA-N	498.527	2.368	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(OC)ccc21	100825380	QIDBPEBIXNIUBE-LNVKXUELSA-N	465.597	2.494	0	40	JEAB	
COC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n12	100870475	YHPOWOCIAFVYGS-CBDZQMKSSA-N	472.469	2.460	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223585578	CDKFUDKGXMCKQK-SFHVURJKSA-N	471.579	2.473	0	40	JEAB	
O=C(Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)s1)c1ccccc1	223696284	FHJFAFVNJUWUHS-UHFFFAOYSA-N	493.592	2.376	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)C[C@@H](NS(C)(=O)=O)c2ccc(Cl)cc2)c2ccccc2O1	225948701	JEZZGOBYPVLJET-QAPCUYQASA-N	452.916	2.288	0	40	JEAB	
CCOc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1	260886048	CQYGDWNFGQBXSP-LJQANCHMSA-N	475.611	2.388	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N[C@H]1CCCC[C@@H]1C	585139631	SUHSEVVHBSFSMO-YVPDGRRMSA-N	494.560	2.379	0	40	JEAB	
CN(C[C@H](O)CO)C(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1	643583699	HVQFWQUYZYHUDD-QFIPXVFZSA-N	454.571	2.207	0	40	JEAB	
COc1ccc([C@@H](CC(=O)O)NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)cc1OC	2641473	FGYZXJLRSCTWBA-SBJJXXPASA-N	495.506	2.313	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCN2CCOCC2)ccc1Cl	3204768	BMCWYGUNKFQGTI-UHFFFAOYSA-N	453.948	2.211	0	40	JEAB	
COc1cccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1	3406412	JSJWICGWIOHVBN-MRXNPFEDSA-N	473.576	2.132	0	40	JEAB	
CCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC(N)=O)c5ccccc54)c(=O)n3n2)cc1	3649538	CELDIJSLTFGFSF-MRCUWXFGSA-N	489.557	2.137	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	3958735	VBWBRAIDMPRMHW-QCCYXRBGSA-N	474.462	2.302	0	40	JEAB	in-vitro
O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1	8298769	GPIOAEFPCKTEPF-DSKINZAPSA-N	461.522	2.406	0	40	JEAB	biogenic,in-vitro
C[C@@H]1CN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C[C@@H](C)O1	9335207	WMUUYNXKQNWRTB-HUUCEWRRSA-N	458.964	2.307	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)C1=O	9494624	QMJTZAJBTIDGPY-QHCPKHFHSA-N	452.467	2.049	0	40	JEAB	
CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(F)cc2)C(=O)C1=O	9599697	LNOWTWRQGWKQDB-NRFANRHFSA-N	452.486	2.203	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)C(=O)[C@H]2C)cc1	9689741	BHPBIDPAJWPHAT-YLJYHZDGSA-N	455.536	2.372	0	40	JEAB	
COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(S(C)(=O)=O)n2)cc1OC	9948680	DOBHADIVEDIGDQ-UHFFFAOYSA-N	477.543	2.344	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1cc2ccccc2oc1=O	11964271	ZDNBHPPPPXEUDO-UHFFFAOYSA-N	491.529	2.346	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)CC1	12003621	OMLOHKWKJKODOQ-UHFFFAOYSA-N	471.963	2.393	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)C1	12004404	DFAAQJXUUWCZMX-QGZVFWFLSA-N	458.602	2.197	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2	12910125	NAJCOCDUVSQNOG-MGPUTAFESA-N	462.524	2.331	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(OC)c1OC	12921451	WXPSSCYGJHDJCJ-UHFFFAOYSA-N	454.476	2.125	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(Cc4csc(C)n4)o3)CC2)cc1	13063005	RXWIHHKPRCCRTL-UHFFFAOYSA-N	493.636	2.359	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	13114424	IEVAMTNOKWCXGV-RUZDIDTESA-N	461.522	2.366	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC3(N4CCOCC4)CCCCC3)C2)cc1	14233405	MXFNAKSJVPCXBA-HXUWFJFHSA-N	479.643	2.247	0	40	JEAB	
CCCCN(C(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	14720206	LFPDPIJUCUGPEM-UHFFFAOYSA-N	468.558	2.167	0	40	JEAB	
COc1cccc(CN(C)[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1OC	16620894	JDTZOIAZNNDIHR-SFHVURJKSA-N	491.610	2.492	0	40	JEAB	
Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc4nc(C)sc4c3)CC2)n1	17012833	ISSNUJCSIKUUSW-UHFFFAOYSA-N	474.612	2.051	0	40	JEAB	
Cc1ccccc1-n1c(-c2ccccc2)cn2c3c(=O)n(CCN4CCOCC4)c(=O)n(C)c3nc12	22406473	DUQXMJVKMJXXLW-UHFFFAOYSA-N	484.560	2.446	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1cnn(C)c1C	22745066	RHWAGENWTIQOOH-WBNHJWIASA-N	487.379	2.213	0	40	JEAB	
O=C(CCC1CCCCC1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	24096730	FSHAJTMYWHRXKB-UHFFFAOYSA-N	450.605	2.112	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)NCCn2c(C)nc3ccccc32)c1	24382171	AHYDFBICIPLNNG-UHFFFAOYSA-N	450.948	2.353	0	40	JEAB	
COc1ccc(C(=O)Nc2cccc(Cn3ccnc3)c2)cc1S(=O)(=O)N1CCOCC1	25183023	BTQHUNZPTSYWAQ-UHFFFAOYSA-N	456.524	2.213	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C	25767246	LVHYPUISFNPKOR-UHFFFAOYSA-N	489.594	2.087	0	40	JEAB	
Cn1cnc2c1c(=O)n(CCCSc1nnc(NCc3ccc(F)cc3)s1)c(=O)n2C	29742618	OCBSWOQELVSZPZ-UHFFFAOYSA-N	461.548	2.219	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)c(NC(=O)CCN3CCOCC3)c2)cc1	32935177	BDARXQUNTPIWIM-UHFFFAOYSA-N	492.573	2.426	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCOCC3)sc2c1=O)Nc1ccc(Br)cc1F	45970396	WUOPETMNXBDGOI-UHFFFAOYSA-N	468.308	2.230	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1	67204979	NOAKLNPYTLBQSF-XMMPIXPASA-N	494.548	2.023	0	40	JEAB	
CCOCCCNC(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1	67338594	MSHJPPLTPMXFLF-UHFFFAOYSA-N	477.631	2.187	0	40	JEAB	
CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@H]12	101409073	NOPICRHNQQHTLG-RKVPGOIHSA-N	466.471	2.261	0	40	JEAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc3nnn(OCC(=O)N[C@H](C)CCc4ccccc4)c3c2)C1	108885591	DHXSGBIQHNTJGT-RBUKOAKNSA-N	485.610	2.418	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222840768	XTRLFEVJEFQGLI-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225202007	VQTVABIMHWOIRP-QGZVFWFLSA-N	475.567	2.125	0	40	JEAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225227755	PFBLERKSKJRESS-JKSUJKDBSA-N	475.542	2.302	0	40	JEAB	
Cc1cc(C)c2[nH]c(CCC(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)nc2c1	257242766	IEBFFCAGDIJICC-DFBJGRDBSA-N	495.580	2.148	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)cc2)cc1Cl	408610072	UVARQJXQMKZGTG-UHFFFAOYSA-N	467.975	2.276	0	40	JEAB	
O=C(Nc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1	522437893	YKQLGRMUCQHOKD-UHFFFAOYSA-N	481.571	2.306	0	40	JEAB	
COc1ccc(CN(C)C[C@@]2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)cc1	585270526	YZMWJZJJDMATJS-MHZLTWQESA-N	483.609	2.002	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1C	647742	KWEDZGBUTDRTQK-UHFFFAOYSA-N	454.570	2.016	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1	8601368	MFFMRMPVNKICLC-NRFANRHFSA-N	474.510	2.417	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1C	8849192	HIIBQAFOWCLFET-QHCPKHFHSA-N	479.566	2.346	0	40	JEAB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1	9481958	SZHMTXYQIADVTE-QGZVFWFLSA-N	453.524	2.458	0	40	JEAB	
CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1	9662652	LTUTZJJQJWGXGN-INIZCTEOSA-N	461.540	2.262	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	9806593	WLGSXPUJIBNMBQ-MRXNPFEDSA-N	464.540	2.304	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	10021190	CFCIZUZISCPFLN-UHFFFAOYSA-N	490.506	2.037	0	40	JEAB	
O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	10214771	WVUHXLGEXFERSI-UHFFFAOYSA-N	471.579	2.264	0	40	JEAB	
O=C(c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)N1CCN(C(=O)c2ccco2)CC1	12195013	CYYWYCWXDAJNEZ-UHFFFAOYSA-N	451.932	2.461	0	40	JEAB	
COCCCn1c(=O)c2ccccc2n2c(SCC(=O)NCCOc3ccccc3OC)nnc12	12523180	UXWLYBNRPUBFLE-UHFFFAOYSA-N	497.577	2.377	0	40	JEAB	
O=C(CNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	12660403	DTTZIOJYDSISDA-YADHBBJMSA-N	492.532	2.197	0	40	JEAB	biogenic
C[C@@H](OC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12984330	SOZQOKUOKYTKSP-IAGOWNOFSA-N	477.583	2.132	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)c2cccc(F)c2)cc1	13503051	DHTHJNMLJQGJDN-UHFFFAOYSA-N	475.498	2.055	0	40	JEAB	
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O	13713413	BKUCWBNLFHQLRM-NRFANRHFSA-N	495.623	2.199	0	40	JEAB	
CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	14398013	WYJBYEHSVJZYDL-UHFFFAOYSA-N	461.540	2.392	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)[nH]c1=O	14625250	RWOVPQWCKHJNPZ-UHFFFAOYSA-N	470.551	2.169	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccc(Cl)cc2)c(=O)[nH]c1=O	14669771	FNCMZYPKJQFYSW-UHFFFAOYSA-N	463.966	2.381	0	40	JEAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	14761450	SXVVBARQUQPARE-DOTOQJQBSA-N	450.495	2.173	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(N3CCN(Cc4c(F)cccc4Cl)CC3)nc2)CC1	18898929	IYZGWQGIZYTCAL-UHFFFAOYSA-N	467.998	2.132	0	40	JEAB	
COc1ccc([C@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	20024997	JMKHHSSDPCVYNK-HNNXBMFYSA-N	464.540	2.224	0	40	JEAB	
CCCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)CC1	20080941	HTHRZYBQRTZQOB-XMMPIXPASA-N	487.564	2.409	0	40	JEAB	
COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCN2CCOCC2)cc1	20228781	KVIMTJXTGLEMRH-QJOMJCCJSA-N	462.550	2.406	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(Nc3cccc(F)c3)s2)c(=O)n(C)c1=O	22171504	ICCLKCJTPJRARM-UHFFFAOYSA-N	450.521	2.248	0	40	JEAB	
COc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1	22908925	DTTWUZQVCIFYKF-UHFFFAOYSA-N	458.584	2.194	0	40	JEAB	
COc1ccc(NC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1OC	22996699	RYLRNJCIYNRZKB-UHFFFAOYSA-N	490.582	2.009	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C(=O)N1Cc1ccccc1	25307741	KSBWFYSKKTUHJO-IBGZPJMESA-N	497.495	2.219	0	40	JEAB	
O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1	36386355	CJMGTRKIFSVFIQ-UHFFFAOYSA-N	468.627	2.063	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5c(F)cccc5F)CC4)c3CO2)cc1	97943557	FBGDDRDYVQYWMK-FQEVSTJZSA-N	483.475	2.435	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	224728218	YAKLTZXTBKSRSJ-UHFFFAOYSA-N	494.013	2.123	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)c1	226081584	PTJGVPOLBKWBMA-UHFFFAOYSA-N	495.623	2.260	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc(CN4CCOCC4)c3)C2)cc1	260895171	IUMSLSSIEXHZJJ-QFIPXVFZSA-N	487.622	2.245	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	408614800	IFLMTXGABCRGSJ-UHFFFAOYSA-N	461.540	2.060	0	40	JEAB	
O=C(Cn1c2ccccc2n2c(SCC(=O)N3CCOCC3)nnc12)NC1CCCCC1	1325799	NRUUIQOBDMAWHV-UHFFFAOYSA-N	456.572	2.084	0	40	JEAB	
CCc1cccc(C)c1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O	3314643	FFFXOELLFRXPEF-JLTOFOAXSA-N	468.959	2.420	0	40	JEAB	
CCOc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3CC)sc2c1	4103237	GZYMTUARBSLKSR-UHFFFAOYSA-N	474.568	2.193	0	40	JEAB	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1	4302288	GDPHYVWXATZNEZ-YYWHXJBOSA-N	495.642	2.152	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	8425899	FRBIHCBOMYBTCW-PRWBYUBPSA-N	466.490	2.473	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1	9095912	MCTLBVIDMDORQZ-CJNGLKHVSA-N	490.611	2.480	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCN(c2ccccc2)CC1	9126001	ZOORDXAGMQNTTK-UHFFFAOYSA-N	471.579	2.207	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)n2N)c1	9507927	QEMZPWNQGVUUKV-UHFFFAOYSA-N	468.649	2.427	0	40	JEAB	
COc1ccccc1-c1nc(SCC(=O)N(C)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1	9517541	ITTSQEUOFOCXOE-UHFFFAOYSA-N	477.546	2.458	0	40	JEAB	
Cc1ccc(Cn2c(N3CCN(CCc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	9714266	UUCIAMSRDHSHOR-UHFFFAOYSA-N	458.566	2.145	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9983686	NUPGBNIKNYEDLJ-NVQXNPDNSA-N	495.601	2.158	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(F)ccc2F)CC3)cc1	12342403	JDWSMDJJUBTNCE-UHFFFAOYSA-N	472.535	2.475	0	40	JEAB	
C[C@@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1ccc(N2CCCCC2)cc1	12543781	QTEKVSKNXIOWAB-MRXNPFEDSA-N	458.540	2.045	0	40	JEAB	
O=C([C@H]1CN(C(=O)CCN2C(=O)CSc3ccccc32)c2ccccc2O1)N1CCOCC1	12692171	ICTUPVHATAVDAF-HXUWFJFHSA-N	467.547	2.168	0	40	JEAB	
O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12881197	RZFPCTROXYGQLC-UHFFFAOYSA-N	456.499	2.473	0	40	JEAB	
CCCc1noc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)n1	12943645	VYUDBFKCPGLLCG-UHFFFAOYSA-N	471.377	2.250	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1	13060716	ZYAKNVMFZGABSX-UHFFFAOYSA-N	457.961	2.414	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)c(OC)c1	13687746	RZYUBBFDMJXFBR-UHFFFAOYSA-N	484.552	2.216	0	40	JEAB	
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)Nc3ccc4c(c3)OCCO4)C(=O)[C@@H]1C2	13691098	YWGMPOKSAADWDW-KRWDZBQOSA-N	467.478	2.193	0	40	JEAB	
O=C(N[C@@H]1CCSc2c(F)cccc21)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	14241654	VEZMVQUWBBRBNK-KBXCAEBGSA-N	484.596	2.258	0	40	JEAB	
O=c1c(Cl)c(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cnn1Cc1ccccc1	15143779	YKHKBNASLVBLTA-UHFFFAOYSA-N	468.970	2.337	0	40	JEAB	
O=C(COC(=O)c1cccnc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	16043610	FWYVDWSXUFYMLU-UHFFFAOYSA-N	474.322	2.205	0	40	JEAB	
COC(=O)C[C@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(OC)c(OC)c1	16104829	ZIBAVCAUTZLZJT-KRWDZBQOSA-N	451.479	2.394	0	40	JEAB	
COc1ccc(Br)c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1	20897455	QDAAOGOJVOOWRI-UHFFFAOYSA-N	497.367	2.148	0	40	JEAB	
O=C(CN1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1)N1CCCCCC1	22796749	MNHFTXZRKBMYOI-UHFFFAOYSA-N	489.620	2.460	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccccc3OC(F)(F)F)CC2)C1	22848476	UNTFPNCDQJGZDN-QZTJIDSGSA-N	470.536	2.324	0	40	JEAB	
O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)ccc21	23865413	XNXTUEPLYMGCSM-IRLDBZIGSA-N	454.548	2.086	0	40	JEAB	
Cc1nc(N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c2c3c(sc2n1)CCCC3	26776524	QUYREYISNFUEDN-GJZGRUSLSA-N	465.645	2.355	0	40	JEAB	
Cc1cc(C)c2c(-n3cccc3)c(C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)sc2n1	35336421	MFWNOBBINIPLHQ-UHFFFAOYSA-N	467.595	2.320	0	40	JEAB	
COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(Cl)c1Cl)C(=O)OC	36584786	YECWUUMZBGMGCB-DYVFJYSZSA-N	455.298	2.478	0	40	JEAB	
CSc1cccc(N2C[C@H](C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)CC2=O)c1	49574124	IELOTZWNCWIUQO-VGOFRKELSA-N	481.574	2.272	0	40	JEAB	
COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(C)=O)cc1OC	59418039	GKCFKNQGPDDPAG-SZBPVTTRSA-N	450.516	2.292	0	40	JEAB	
Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCCSc1ncn[nH]1	222766257	KVEKSLLVLLWSGS-UHFFFAOYSA-N	453.590	2.011	0	40	JEAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	222931918	GKOAGKHYAYETDE-OAQYLSRUSA-N	475.567	2.351	0	40	JEAB	
CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223448374	UKLPFSIIWPHGNE-QGZVFWFLSA-N	487.578	2.173	0	40	JEAB	
CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	223469808	DQTIPTROCOKUCG-HSZRJFAPSA-N	493.601	2.330	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223565279	WYIDLKVFHYUATN-GOSISDBHSA-N	491.610	2.332	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1	226035135	FYEDTUISZNGWQQ-UHFFFAOYSA-N	452.529	2.000	0	40	JEAB	
O=C1CO[C@@H](C(=O)NS(=O)(=O)c2cccc(Br)c2)[C@@H](c2ccc(Cl)cc2)N1	257298249	RKVYYBDBQWMWBS-HZPDHXFCSA-N	473.732	2.164	0	40	JEAB	
CC(=O)N1CCCN(C)CCN(C(=O)CCC(=O)Nc2nnc(C)s2)Cc2ccccc21	643557609	RLMGNFIHTZTBBQ-UHFFFAOYSA-N	458.588	2.282	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)c1	3323831	ZSGHIUVYLVNFEU-QGZVFWFLSA-N	472.475	2.245	0	40	JEAB	
CCCCN(C(=O)COc1ccc2c(C)cc(=O)oc2c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	3348782	AXGBJPOISGCXQR-UHFFFAOYSA-N	470.526	2.402	0	40	JEAB	
COc1ccc(OCc2nnc(SCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)n2C)cc1	9256136	MBKCRFRHEAWMKP-UHFFFAOYSA-N	488.570	2.027	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1ccc2c(c1)OCCO2	9306615	MRPNMFRSXVYGJP-DLBZAZTESA-N	473.551	2.002	0	40	JEAB	
C[C@@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1	9519168	OMYVYLXPFNLVNQ-QGZVFWFLSA-N	465.554	2.429	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)C2=NN(c3ccccc3)C(=O)CC2)c(=O)[nH]c1=O	9645960	ZMPYUOBTCVKRIF-UHFFFAOYSA-N	454.531	2.091	0	40	JEAB	
CC[C@H](C)N(C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O)[C@@H]1CCS(=O)(=O)C1	9647788	QLCQPLULCOWIHH-GZWGPKMKSA-N	461.540	2.014	0	40	JEAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2cccnc21	9831016	YEQPIWNNUXAQTR-UHFFFAOYSA-N	474.473	2.373	0	40	JEAB	
CC[C@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9833730	SJJHJPKLIXLVHQ-OALUTQOASA-N	493.607	2.146	0	40	JEAB	
COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)CSCc1ccccc1)CC2	10705469	XIIHSWZVJNSKRB-UHFFFAOYSA-N	464.609	2.441	0	40	JEAB	
O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	11214785	QTDMPOCWPAXNPY-KRWDZBQOSA-N	459.524	2.034	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC	12568592	OKHSVEFMLCPLGD-LJQANCHMSA-N	475.611	2.414	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(CCCO)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)o1	12702512	LSIZCLILKYSMLK-QFIPXVFZSA-N	484.532	2.392	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cccc(I)c2)CC1	12818297	IRTKZIWIGAZRQK-UHFFFAOYSA-N	489.335	2.433	0	40	JEAB	
CCc1nnc(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)n1C[C@@H]1CCCO1	13991276	INDCSFRNRXMYHC-NSHDSACASA-N	467.573	2.006	0	40	JEAB	
COc1ccc(CNc2nnc(SCC(=O)N3CC(=O)NC(=O)C34CCCCC4)s2)cc1	14184268	NZANLUCGKZYHEH-UHFFFAOYSA-N	475.596	2.439	0	40	JEAB	
O=C(NCC(=O)N1CCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	14250335	MNRMPWHUDSPSIJ-UHFFFAOYSA-N	481.924	2.498	0	40	JEAB	
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccc(F)cc3F)CN21)NCc1ccc(F)cc1	15707686	GWXQFGNDHMNETF-UEXGIBASSA-N	489.498	2.263	0	40	JEAB	biogenic,in-vitro
COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc1OC	15894219	PAAFOUOBLJGIRE-VDEVERMRSA-N	450.447	2.358	0	40	JEAB	biogenic
CCCCNS(=O)(=O)c1cccc(NC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c1	16261523	XFISJCMIRTVTSF-FQEVSTJZSA-N	492.623	2.467	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1OC	20005240	NVJVTZYJQUSGQT-FQEVSTJZSA-N	455.536	2.305	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1	22746319	YDYNZOAJTDVJHW-RPXHZFJKSA-N	488.516	2.442	0	40	JEAB	
CS(=O)(=O)N1CCCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1	25575137	BWXGZWZNVOYHSK-UHFFFAOYSA-N	471.988	2.248	0	40	JEAB	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	31544200	IMWBZDUOZWSUQI-HTRVLHKHSA-N	458.507	2.182	0	40	JEAB	
CS(=O)(=O)c1ccc(Oc2ccc(C(=O)Nc3nncs3)cc2)c(S(C)(=O)=O)c1	58267762	PABANYCZRAUGDZ-UHFFFAOYSA-N	453.523	2.390	0	40	JEAB	
Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)O2	64988399	VQEYCLXPTLQMBE-NRFANRHFSA-N	473.551	2.023	0	40	JEAB	
Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1CCO	67300654	IUOQXMUGORGLNF-UHFFFAOYSA-N	455.898	2.452	0	40	JEAB	
COC(=O)C1=NN(c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	100909509	VBQBDXBPQRJXRL-WBVHZDCISA-N	458.268	2.365	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	217628510	UEOITCYHVGYOKV-IBZMTUGKSA-N	456.545	2.383	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222810697	BSXULLUIMZHBOK-LJQANCHMSA-N	490.626	2.088	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223389788	QHVSMPPTFMGQBR-FQEVSTJZSA-N	465.547	2.154	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1	223690432	SNQQDBSPXQNNPW-UHFFFAOYSA-N	495.355	2.445	0	40	JEAB	
CN(c1ccc(Cl)c(C(=O)NCc2ccc(CN3CCOCC3)cc2)c1)S(C)(=O)=O	224583632	IPNUVUZHLOIDTC-UHFFFAOYSA-N	451.976	2.498	0	40	JEAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	245229407	XGXXEIWXQFJSIG-CHCAVSAOSA-N	499.614	2.450	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1Br	408658652	LJHYLHOVGONNEL-NUTGUDPMSA-N	461.312	2.435	0	40	JEAB	
O[C@@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2cccc(CN3CCOCC3)c2)C1	585272083	IWHSHBKGTKRUHE-HHHXNRCGSA-N	450.627	2.278	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)C4CCCCC4)[C@@H]3SC2)s1	2803224	LFSZDJRVXFVEDY-LRDDRELGSA-N	454.599	2.258	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)CSCCSCC(=O)N2CCC(C(=O)OCC)CC2)CC1	4144518	YCPOCLYEKBQMSW-UHFFFAOYSA-N	488.672	2.056	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(=O)c2c1nc(CO)n2CCC	8628244	JTRYEZHAQYEBDN-UHFFFAOYSA-N	477.949	2.363	0	40	JEAB	
CN(c1ccc(OCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)cc1)S(=O)(=O)c1cccs1	8726366	BDJWWVXGUNJWDY-LJQANCHMSA-N	487.559	2.232	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccccc3OC)CC2)cc1C	9096366	WAXWFGABHPMXTH-SFHVURJKSA-N	461.584	2.418	0	40	JEAB	
C[C@@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C[C@@H](C)O1	9110524	ZVJIEZKQZSJUGD-VXGBXAGGSA-N	452.342	2.402	0	40	JEAB	
O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O	9329998	FYNGRNBKCHMREL-VXKWHMMOSA-N	457.486	2.286	0	40	JEAB	biogenic
CCCCN(C(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O	9635159	MJDFMUMARJPASB-UHFFFAOYSA-N	493.586	2.156	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nnc1C1CC1	9645662	ZTDAPRKFFKYTCH-UHFFFAOYSA-N	462.022	2.033	0	40	JEAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C	9666328	JQNOWJNTYOHYBR-UHFFFAOYSA-N	476.584	2.269	0	40	JEAB	
CCCCn1c(=O)n(Cc2cc(=O)n3ccc(C)cc3n2)c(=O)c2c1ncn2Cc1ccco1	9711888	RCQGKWUSBGMGKH-UHFFFAOYSA-N	460.494	2.166	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ncccn2)CC1	9730244	WOOLDVUSUGRKPJ-UHFFFAOYSA-N	463.563	2.186	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CC1	12599162	SLMYKMDUVRQPTI-UHFFFAOYSA-N	463.600	2.267	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(Cl)c1	12856437	ZQQUEDHARSKNMS-ZDUSSCGKSA-N	468.915	2.350	0	40	JEAB	
C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	13163516	HYFFFSBBMBXLNX-RDJZCZTQSA-N	480.616	2.146	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)c2ccc(F)cc2)cc1	13503052	TUNQFRVPITZUPJ-UHFFFAOYSA-N	475.498	2.055	0	40	JEAB	
Cc1cccc(N2C[C@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)c1C	14122197	RIIATHKTSHHRHZ-QGZVFWFLSA-N	475.542	2.455	0	40	JEAB	
O=C(CN1CCN(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)CC1)Nc1cccc(F)c1	14245926	XZDNFUDEIMYMIM-UHFFFAOYSA-N	474.842	2.443	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(C)C)C(=O)O	15953745	YXZRYSMUWFYTOW-YADHBBJMSA-N	472.538	2.417	0	40	JEAB	biogenic
CCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(C)c1	19929924	VKARJIGDFOAQFO-UHFFFAOYSA-N	478.523	2.226	0	40	JEAB	
Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCN3CCOCC3)CC(=O)N21	20412659	WSTFKBNQFHOFGP-OZXSUGGESA-N	458.562	2.493	0	40	JEAB	biogenic
O=C1c2ccccc2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1	20795815	ZVRIWJFFPXFIGI-UHFFFAOYSA-N	451.907	2.082	0	40	JEAB	
CCN(C(=O)COC(=O)c1oc2ccccc2c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	22038012	BUJNTCIMEQLENF-UHFFFAOYSA-N	476.489	2.432	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)C2=O)cc1	23639330	DDVIRRQPVOPWFC-XMMPIXPASA-N	470.957	2.460	0	40	JEAB	
O=C(Nc1nc(CN2CCOCC2)nc2ccccc12)c1cccc(S(=O)(=O)N2CCCC2)c1	23968715	CTJKSHKVSNEBPL-UHFFFAOYSA-N	481.578	2.499	0	40	JEAB	
CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12	26045380	DPIRALVSFXGGGH-GHTZIAJQSA-N	466.629	2.320	0	40	JEAB	
CCc1ccc(N2C(=O)CN(CCc3cc(OC)ccc3OC)[C@H]3CS(=O)(=O)C[C@H]32)cc1	31773699	XFDURQXFIYYDLO-FCHUYYIVSA-N	458.580	2.323	0	40	JEAB	
COc1ccc2nc(Nc3nc(-c4cnc(N5CCOCC5)nc4C)cc(=O)[nH]3)nc(C)c2c1	36235559	IPZWYGCTZTURFN-UHFFFAOYSA-N	460.498	2.376	0	40	JEAB	
Cc1c(NC(=O)[C@H](C)OC(=O)[C@@H](C)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	39621702	SXVVBARQUQPARE-WBVHZDCISA-N	450.495	2.173	0	40	JEAB	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2cc3cccc4c3n(c2=O)CCC4)o1	96222237	XJEUIYDNJHUEJG-LJQANCHMSA-N	480.517	2.134	0	40	JEAB	biogenic
COc1ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)C)cc1S(=O)(=O)N1CCCC[C@H]1C	107084122	PTXDBMUICABFEO-HUUCEWRRSA-N	469.560	2.038	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O	223386721	PUUGRYOBAPMFET-NRFANRHFSA-N	461.584	2.323	0	40	JEAB	
CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@@H](Cc2nccn3cccc23)C1	257295496	QYOLNOCTPVPYSM-IBGZPJMESA-N	450.539	2.326	0	40	JEAB	
CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cc(C3(C)CCN(C)CC3)nc(C)n2)C1	257307805	TUETXHJOCIFWKD-RUZDIDTESA-N	450.587	2.083	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)CC1	408605017	MKRBVIKJFFQSDM-QGZVFWFLSA-N	467.588	2.366	0	40	JEAB	
COC(=O)c1c(NC(=O)CN(c2ccccc2C)S(C)(=O)=O)sc2c1CCN(C)C2	408618423	KGTSIWJBJDADFK-UHFFFAOYSA-N	451.570	2.236	0	40	JEAB	
COc1cccc(OC[C@@H](O)CN(C)Cc2ccc(OCCN3CCOCC3)c(OC)c2)c1	585273837	SEHVMCGPHODHLI-NRFANRHFSA-N	460.571	2.287	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccc(F)c(F)c4)C3)CC2)c1	585287632	PSSZEJZLPVGOBB-VWLOTQADSA-N	478.536	2.447	0	40	JEAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(CCC(C)(C)C)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1	2332242266	XHDNOCHZKZBRER-ACRUOGEOSA-N	457.619	2.214	0	40	JEAB	
CC(C)CN(C(=O)CSc1nnc(-c2ccccc2)n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	3358379	ZRFHBAZHQBKHBT-UHFFFAOYSA-N	485.614	2.352	0	40	JEAB	
CC(C)COC(=O)[C@@H](C)OC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)OCC(C)C	4353204	VKEHFQFKLMGRNI-HZPDHXFCSA-N	450.481	2.485	0	40	JEAB	
O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)Nc1cccnc1Cl	9244928	PGPQTGLUTZTNRE-JOCHJYFZSA-N	454.870	2.358	0	40	JEAB	
C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)[C@@H]1C	9438609	VXBUDJFHYVFXSF-IIDMSEBBSA-N	472.991	2.459	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)NC(=O)N[C@@H]1c1ccccc1	9781813	NRRHXBFLMWWBQN-AUSIDOKSSA-N	477.517	2.450	0	40	JEAB	
CCc1nc(SCC(=O)Nc2nc3ccc(C)cc3s2)c2c(=O)n(C)c(=O)n(C)c2n1	11758077	VOYYDVKPVBKOOL-UHFFFAOYSA-N	456.553	2.239	0	40	JEAB	
COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)c2c1	11904109	ZOESLVJGGHLGMR-UHFFFAOYSA-N	477.564	2.072	0	40	JEAB	
Cc1ccc(-c2noc(CN3CCN(C(=O)CCNS(=O)(=O)c4ccccc4)CC3)n2)cc1	12749269	KEEHHSNGMQUCEU-UHFFFAOYSA-N	469.567	2.058	0	40	JEAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)CC1	12788367	IKRZBTXNGVHMEC-KRWDZBQOSA-N	462.037	2.122	0	40	JEAB	
CN(C)C(=O)[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1	12808726	HLTDNJAYAUSMJY-QFIPXVFZSA-N	488.562	2.231	0	40	JEAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C	12813823	KDEDGBROJGCYNZ-CQSZACIVSA-N	477.514	2.190	0	40	JEAB	
C[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	13132016	BBVRSFPVBILYAA-LZJOCLMNSA-N	472.563	2.209	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O	13146837	JHLGMFGCMBZSSD-IRXDYDNUSA-N	457.527	2.210	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1	14830362	IUTSSNQXTFOOGQ-UHFFFAOYSA-N	495.623	2.299	0	40	JEAB	
O=C(Nc1ccc(F)cc1F)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1	15707599	AVGMTYDVGXMYGH-SVMVAKDDSA-N	483.519	2.397	0	40	JEAB	biogenic,in-vitro
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)C(=O)N1c2ccccc2NC(=O)C1(C)C	16166083	CRUGHUVUGLGPGI-OAHLLOKOSA-N	488.566	2.119	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1	18062613	YZACNPDAUHEHOJ-UHFFFAOYSA-N	487.969	2.388	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F	18236781	ILLDVVPCOAWUCZ-HSZRJFAPSA-N	486.569	2.419	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2Cl)CC(=O)N3)C1	19821472	DINUTGSIXIQMQI-QWHCGFSZSA-N	473.917	2.267	0	40	JEAB	
CCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)[C@H]1CCS(=O)(=O)C1	22368358	ILNJPAFRERRJFO-AWEZNQCLSA-N	451.010	2.456	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O	23702954	UULKWGNBNWFARM-DEOSSOPVSA-N	456.543	2.254	0	40	JEAB	
Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1	23908391	LCTUDFDHNRVISW-UHFFFAOYSA-N	480.594	2.308	0	40	JEAB	
COCCNS(=O)(=O)c1cc(C(=O)NC[C@@H](c2cccs2)N2CCCC2)ccc1OC	25383438	LBTUQKXNNOIDBD-KRWDZBQOSA-N	467.613	2.248	0	40	JEAB	
CCCCNC(=O)CN1CCN(C(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)CC1	33266744	VKKKUNTUTGPWEU-UHFFFAOYSA-N	461.566	2.124	0	40	JEAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1	38756968	WSOKDQFZVCXXMN-UHFFFAOYSA-N	461.540	2.389	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O	57122044	BYYLHSSKFRHXFD-UHFFFAOYSA-N	478.984	2.458	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N(CCN3CCCC3)Cc3ccc(Cl)c(Cl)c3)nc21	68823425	JCIIKFKZLOECTM-UHFFFAOYSA-N	493.395	2.314	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222471691	IYZQTEHBWNJJFD-OAHLLOKOSA-N	453.511	2.203	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223787241	LCQLMLMDBVZZJC-MRXNPFEDSA-N	495.573	2.162	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1OC	223879380	XZBKOKOGRFKBTN-GJZGRUSLSA-N	484.596	2.139	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	231615541	WKPBYCLTQWQXSJ-QOHMYULFSA-N	487.641	2.317	0	40	JEAB	
CNC(=O)c1cccc([C@@H]2CN(C(=O)c3ccccc3OCCN3CCCC3=O)CCN2C)c1	257203213	APCBQBLBTPMDML-QFIPXVFZSA-N	464.566	2.176	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4)CC3)C2)c1	408555628	BFSZXRUFQSHIJT-LJQANCHMSA-N	473.595	2.453	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	408616251	FKLSVENCPJYVRC-UHFFFAOYSA-N	463.556	2.175	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)C2CCCCC2)cc1	408636499	RFESURCFKLQGFY-UHFFFAOYSA-N	467.632	2.247	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)nc3C)c(=O)n2[C@@H]1c1ccc(F)cc1	648959	QKUFRJHTOWEMHR-BUDOKORBSA-N	454.527	2.462	0	40	JEAB	
CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)cc1	800132	LCDXWYYJFFDWFM-SFHVURJKSA-N	485.672	2.471	0	40	JEAB	
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1	1650342	BHEUWDZRNPUSFW-UHFFFAOYSA-N	470.536	2.404	0	40	JEAB	
O=C(COc1ncnc2sccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	2620375	ODEJGWJHDSKAHS-UHFFFAOYSA-N	452.945	2.257	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCC2	3301096	OBMQQCGURUHRKM-UHFFFAOYSA-N	466.537	2.069	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	8855051	QLIQTIWSQAOXPX-ZNQKWNQWSA-N	465.531	2.211	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)c1	8882502	BHCSLDHYNACNNJ-UHFFFAOYSA-N	494.961	2.221	0	40	JEAB	
CCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9119754	YGWOBJVUVZQKNB-UHFFFAOYSA-N	491.620	2.439	0	40	JEAB	
Cc1ccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)CC2=O)cc1	9171023	KBSBNVBAANKUMO-LJQANCHMSA-N	499.589	2.042	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)Nc1ccc2c(c1)OCO2	9341060	PCKVEZDZMLRZPC-LSDHHAIUSA-N	477.514	2.099	0	40	JEAB	
O=C(COC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1)NC(=O)NC1CCCCC1	9439856	KUEPAWKRBSLMSG-UHFFFAOYSA-N	472.395	2.428	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(-n3cccn3)cc2)CC1	10222651	FWGXCRXELDSVGS-UHFFFAOYSA-N	457.556	2.237	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(NCc3ccco3)s2)C1=O	12617268	SFPJRNYPQPPTSI-LJQANCHMSA-N	458.525	2.334	0	40	JEAB	
C[C@H](Sc1nncn1Cc1ccco1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12974917	CCPWGELGIQIIPS-HNNXBMFYSA-N	477.568	2.060	0	40	JEAB	
COCCNC(=O)[C@H](c1ccccc1F)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13509061	GXCNILJARHLJPV-SBUREZEXSA-N	469.517	2.082	0	40	JEAB	
Cc1ccc2c(c1)N(C(=O)Cn1c(=O)n(CCC(=O)N3CCCCC3)c(=O)c3sccc31)CCO2	13606988	YQWKYHNRAFQMAW-UHFFFAOYSA-N	496.589	2.361	0	40	JEAB	
CC(=O)Nc1nc2ccc(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc2s1	13721035	KPUFDUDCEUVZAD-LJQANCHMSA-N	466.519	2.379	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)N=C(O)[C@]3(Cc4ccccc4N4CCN(C)C[C@@H]43)C2=O)c1	17027741	ZVNSXYMNHKFIFK-HYBUGGRVSA-N	450.495	2.490	0	40	JEAB	
CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1	19831347	QCKMIWFZXIIHDL-LJQANCHMSA-N	480.565	2.139	0	40	JEAB	
CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1	20050566	BLFWJPOLUPYQJB-UHFFFAOYSA-N	467.569	2.494	0	40	JEAB	
CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1	22253041	KGSWUBSRHIYVMA-UHFFFAOYSA-N	494.522	2.315	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc(C)c1)S(C)(=O)=O	22432211	UVJMFJMOFVIFPJ-UHFFFAOYSA-N	469.585	2.095	0	40	JEAB	
O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NN1C(=O)NC2(CCCCC2)C1=O	23718281	IMDUAUJCHSBCBB-UHFFFAOYSA-N	488.898	2.162	0	40	JEAB	
CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1	31772885	UXGOSJZGAJPOSE-FQEVSTJZSA-N	471.622	2.247	0	40	JEAB	
CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccccc2S(=O)(=O)N2CCOCC2)c1	32702329	XKZVZJGLZVBHHY-UHFFFAOYSA-N	481.596	2.037	0	40	JEAB	
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N1CCN(c2ncccn2)CC1	32745237	SMCFDJAKRNKBPR-UHFFFAOYSA-N	468.945	2.497	0	40	JEAB	
Cc1nc(COc2ccc(C(=O)OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3)cc2)no1	32883596	WFURIWICEFCGDS-UHFFFAOYSA-N	460.393	2.147	0	40	JEAB	
CC(C)Cn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952492	HWZOOCXSIBIBJM-UHFFFAOYSA-N	475.391	2.164	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(C(=O)N3CCCCC3)CC2)c1	57373810	FNCVZWWNALPDGE-UHFFFAOYSA-N	479.647	2.188	0	40	JEAB	
CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)Cn1ncc2ccccc2c1=O	57730890	MUNFLEVEZFGWNC-QGZVFWFLSA-N	465.460	2.493	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc1OC	67197158	VHOWEMNWMGEQBQ-UHFFFAOYSA-N	463.490	2.181	0	40	JEAB	
COc1ccc(CN2CCC(NC(=O)CCN3C(=O)CC4(CCCC4)C3=O)CC2)cc1OC	79477073	ATWMXKJLQKQMBG-UHFFFAOYSA-N	457.571	2.494	0	40	JEAB	
COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccncc4)CC3)O2)c1	96036657	GTMLVSOGTLJQPD-OAQYLSRUSA-N	461.522	2.133	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	105630387	XHPUMHKGCVKWPF-UHFFFAOYSA-N	493.969	2.086	0	40	JEAB	
CC[C@@H](Oc1cccc(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224475132	XFQGKBFKKJPKNX-JOCHJYFZSA-N	462.568	2.369	0	40	JEAB	
O=C1CO[C@@]2(CCCN(Cc3ccnc(N4CCOCC4)n3)CC2)CN1CCc1ccccc1	257260707	LDZXBBJPGMSAPG-AREMUKBSSA-N	465.598	2.139	0	40	JEAB	
CC(C)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](C=CCOc3ccccc3C1)C2	958317847	SHUHOYRPPGWHCV-GOTSBHOMSA-N	468.642	2.474	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	680298	UOANBCQBXVSXAG-DUBROFONSA-N	497.573	2.475	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(C)cc1	785363	WRKXMSHPFPAQCX-UHFFFAOYSA-N	459.568	2.313	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	1373866	AFVLEHQSBKMGOG-UHFFFAOYSA-N	490.520	2.051	0	40	JEAB	
Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(Br)c1)CN=3)C(=O)N2C	2323811	UKWCTRAYVLRJKF-ZCXUNETKSA-N	469.364	2.211	0	40	JEAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(C(C)=O)C2	2725221	URYLOMODUVYZNN-UHFFFAOYSA-N	490.607	2.049	0	40	JEAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)c(OC)c1	3227470	OIEJMQBTXSIDET-UHFFFAOYSA-N	490.563	2.496	0	40	JEAB	
COc1cccc(-c2ccc(=O)n(CC(=O)Nc3cc4c(cc3NC(C)=O)OCCO4)n2)c1	4373568	SAYBQGFFVARQGS-UHFFFAOYSA-N	450.451	2.287	0	40	JEAB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)n1	8868496	GYEGLNMPMHNVEY-INIZCTEOSA-N	486.015	2.452	0	40	JEAB	
O=C([C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2O1)N1CCCCC1	8900038	PRACVRJYJPGLMU-HSZRJFAPSA-N	499.589	2.128	0	40	JEAB	
O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	8918699	FTFKXSIGBJMGSY-UHFFFAOYSA-N	463.991	2.280	0	40	JEAB	
O=C(CSc1nnnn1Cc1ccccc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br	9257815	NGQGFTDDZIABLD-UHFFFAOYSA-N	460.317	2.384	0	40	JEAB	
Nc1c(N(CCCO)C(=O)COc2cccc3ccccc23)c(=O)[nH]c(=O)n1Cc1ccccc1	9438994	JOLVBLRCQSQROH-UHFFFAOYSA-N	474.517	2.115	0	40	JEAB	
COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O	9494135	VBZLNNPCKSVMTI-DEOSSOPVSA-N	450.495	2.314	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC[C@@H]1c1cccn1C	9753939	UBOOBHLMRKLTIB-OAQYLSRUSA-N	476.599	2.220	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c[nH]c6ccccc56)CC4)ncnc32)c1	9851111	SHICESSJUPGSRS-UHFFFAOYSA-N	482.504	2.232	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cc(Br)c(Br)s2)CC1)NC1CC1	12616125	XMXAAIKNJOVMJU-UHFFFAOYSA-N	451.184	2.310	0	40	JEAB	
Cc1ccc2nc(CSCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cn2c1	12628806	SDHXCWCEPCCRMT-UHFFFAOYSA-N	474.608	2.213	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1	12675247	OMZUQLIZJTZRBN-UHFFFAOYSA-N	475.542	2.338	0	40	JEAB	
CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccccc21	12777938	HDKXTIUNSHUMHC-UHFFFAOYSA-N	492.548	2.414	0	40	JEAB	
O=C(CSc1nnc(C2CC2)o1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	12880143	MIEANMGJPQASDF-UHFFFAOYSA-N	462.597	2.451	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1	13131301	DKHSQZCFYOOGBR-UHFFFAOYSA-N	493.607	2.323	0	40	JEAB	
C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1C	13845068	TUANCWWOHFFEHC-AWEZNQCLSA-N	479.566	2.227	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2)CC1	14232771	QSLQSBMYQYRPJL-INIZCTEOSA-N	473.551	2.390	0	40	JEAB	
Cc1cccc(NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1	14241954	NCHIEXLDNQJRLL-INIZCTEOSA-N	462.524	2.395	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCC2)c1	14829537	XREJVNBWBOBGKW-UHFFFAOYSA-N	480.564	2.045	0	40	JEAB	
CSCC[C@@H]1N[C@@]2(C(=O)N(C)c3ccccc32)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]12	15305577	DEFJFUFALZXFTQ-XZNRUFCYSA-N	478.574	2.347	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	15312204	PCQXLYQZCJTVFG-UHFFFAOYSA-N	483.587	2.424	0	40	JEAB	
O=C([C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCOCC1	15482151	QDIRPJAVKBYKKG-XMMPIXPASA-N	469.607	2.082	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1S(=O)(=O)N1CCCC[C@H]1C	16043613	CDDXKKFNKJQZPZ-CYBMUJFWSA-N	495.579	2.214	0	40	JEAB	
O=C(NC[C@H]1CCCO1)c1ccc(N2C(=O)c3ccc(C(=O)NC[C@H]4CCCO4)cc3C2=O)cc1	20457480	OOLPRQUGRIMNCE-WOJBJXKFSA-N	477.517	2.305	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccccc2F)cc1	22934895	CKRHNKODPMJHAF-UHFFFAOYSA-N	462.591	2.083	0	40	JEAB	
CCN(C(=O)CSc1nc2ccc(OC)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23935813	IKOOKZYRBNVISH-UHFFFAOYSA-N	480.550	2.197	0	40	JEAB	
CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	35365916	VUIIPJCPWZTCIA-FFUSMKSVSA-N	474.561	2.446	0	40	JEAB	biogenic
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cccc(NS(C)(=O)=O)c1C	38772941	UQRJFUVTKLVQRN-UHFFFAOYSA-N	467.569	2.412	0	40	JEAB	
C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	40122964	QEXVTRZPRGYXDX-AWEZNQCLSA-N	478.475	2.032	0	40	JEAB	
Cc1ccc(NC(=O)CNc2ccn(-c3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1	40149501	SZHWTMJZPNWLTR-UHFFFAOYSA-N	455.540	2.252	0	40	JEAB	
COc1cc(NC(=O)Cn2nc(S(=O)(=O)c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC	49421671	XLOAJQXHJTYHBF-UHFFFAOYSA-N	493.925	2.394	0	40	JEAB	
CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)C[C@H](O)[C@H](N)Cc1ccccc1)N1CCCNC1=O	71609536	PSXHIAOZPOGORP-ZKGSSEMHSA-N	466.626	2.475	0	40	JEAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)NCc1ccc(F)cc1	72332049	QSZBQYYYZKBVRE-UHFFFAOYSA-N	492.507	2.424	0	40	JEAB	
CC(C)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccncc1	95482652	VWOGRJYRMFTBFK-GHTZIAJQSA-N	476.574	2.079	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(O)cc2)[C@H]31	102026419	JDSYLTKCSAURSX-DCODBMFOSA-N	486.571	2.480	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C	102231820	WNJLPJKJWHWAJP-AWEZNQCLSA-N	470.522	2.401	0	40	JEAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1O[C@@H](C)C(=O)O	108211111	OONCPUYHFNGAPZ-ZENNRRHLSA-N	458.423	2.410	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1OC	222928434	UEVDGNNNDLSJOI-UHFFFAOYSA-N	474.539	2.341	0	40	JEAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225685289	QXMLKBWCRLMIPI-MRXNPFEDSA-N	475.542	2.160	0	40	JEAB	
O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2ccnc2)C1)N1CCOCC1	257307603	SZKXIIIUUIBLSR-QHCPKHFHSA-N	460.962	2.473	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1	409204129	BUNCDCOXHDCQAX-UHFFFAOYSA-N	461.584	2.357	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(C(=O)Cc1ccccc1)C2	1549167292	NHMGIGUBTHPPEF-XMMPIXPASA-N	461.562	2.317	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@@H]1CCCc2ccccc21	3376820	WVNBIOWVQKSDNF-JOCHJYFZSA-N	455.580	2.494	0	40	JEAB	
NC(=O)c1ccc(NC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)cc1	3409552	FPRJRTZBYBDXBN-UHFFFAOYSA-N	486.532	2.261	0	40	JEAB	
CN(C)CCNC(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222461	JYJYCLJTPJGVTL-LDWUQXNOSA-N	492.686	2.365	0	40	JEAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1	9170519	COKOZVNSXPBHIE-UHFFFAOYSA-N	465.597	2.477	0	40	JEAB	
COc1ccc(C)cc1-n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	9254512	RODPPJUAOGUPNQ-INIZCTEOSA-N	487.603	2.440	0	40	JEAB	
CC(=O)N1C[C@H](C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)Oc2ccccc21	9337039	OLKYNCACNQDIIP-JOCHJYFZSA-N	493.951	2.349	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1	9438578	CTEFBKONZDJNAS-UHFFFAOYSA-N	492.525	2.300	0	40	JEAB	
O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N[C@@H]1CCS(=O)(=O)C1	9492821	JOBYWAGFYQNSIF-OAHLLOKOSA-N	472.548	2.058	0	40	JEAB	
Cc1cccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)c1	9714585	CHFFVWRZFRNYLU-NRFANRHFSA-N	459.568	2.409	0	40	JEAB	
O=C(NCc1nnc2ccccn12)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	10217366	JGVQHSVFXFENJQ-UHFFFAOYSA-N	453.568	2.325	0	40	JEAB	
Cc1ccc(CNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	12543020	UFXSEHMNYACYNR-UHFFFAOYSA-N	488.562	2.027	0	40	JEAB	
O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccc(S(=O)(=O)N2CCOCC2)c1	12694444	TTWSNINBSDOXFO-UHFFFAOYSA-N	488.591	2.406	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1	12716232	GOUXGIZECOHFEV-JXFKEZNVSA-N	470.530	2.498	0	40	JEAB	
C[C@@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1	12864499	URDVWQDUDWXOFG-GFCCVEGCSA-N	454.346	2.094	0	40	JEAB	
CCOC(=O)c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(C(=O)OCC)c1C	13058271	UQZFUBJWWXAQOW-UHFFFAOYSA-N	463.556	2.183	0	40	JEAB	
COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)cc(OC)c1	13085527	TYWXHDNHBBTCJB-DEOSSOPVSA-N	467.566	2.480	0	40	JEAB	
C[C@H](NC(=O)C(=O)NCCN1CCN(C(=O)c2ccccc2Br)CC1)c1ccccc1	13590473	LWXOVFNHVCACBY-KRWDZBQOSA-N	487.398	2.201	0	40	JEAB	
C[C@@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1)[C@@H](c1ccccc1)N1CCOCC1	14086530	RRFKCVWRGREDBT-BWKNWUBXSA-N	450.583	2.023	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C	14680077	AESGRTIWALCFEA-XMMPIXPASA-N	499.474	2.492	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccc4c(c3)CCO4)CC1)C2=O	23701791	VGPKBJKLDJIUOQ-WXTAPIANSA-N	468.598	2.403	0	40	JEAB	
CCOC(=O)C1=C(CN2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)NC(=O)N[C@H]1CC	24511456	YHFIEEGFRLLYQF-SFHVURJKSA-N	476.599	2.132	0	40	JEAB	
C[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1	24527280	RWSMRVOJZOLKOU-HNNXBMFYSA-N	452.946	2.328	0	40	JEAB	
CC[C@H](CNC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1)c1ccccc1	27014460	NGKPKWFRPBYEAP-VQIMIIECSA-N	450.582	2.076	0	40	JEAB	
O=C([C@@H]1CSCN1C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCOCC1	31650541	JDBUVVGPUJRZPY-IBGZPJMESA-N	479.555	2.000	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(C)ccc4C)c(=O)c3s2)C1	33141296	MSTSVEGUQINQCU-INIZCTEOSA-N	468.583	2.461	0	40	JEAB	
CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccccc3)nnc12	33292000	ZQBDTZJCICRFEL-UHFFFAOYSA-N	478.578	2.367	0	40	JEAB	
O=C(c1ccccc1Cl)N1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1	35307558	GUCQBNWMUYTCEN-GOSISDBHSA-N	468.019	2.056	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCOCC4)cc3)CC2)c1	36408714	AIJZBUODFPHMJI-UHFFFAOYSA-N	472.611	2.085	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(Cc3ccccc3OC)c(=O)c3sccc32)CC1	67205614	BYGAFEYZWMIERB-UHFFFAOYSA-N	485.562	2.083	0	40	JEAB	
O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NCc1ccc2c(c1)OCO2	67219178	XEXBWNLTYFTEKD-UHFFFAOYSA-N	470.445	2.258	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCCC[C@@H]1CC	102188675	QHQSFBHEFQCLII-INIZCTEOSA-N	450.532	2.214	0	40	JEAB	
O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	102204414	KCHVWQTVACOEBM-IYBDPMFKSA-N	497.470	2.199	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2	222698685	LRQWNUHYVBELBW-UHFFFAOYSA-N	477.558	2.492	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224109043	YGNQQNNOIRYILU-FQEVSTJZSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)c(OC)c1	224765452	VNPAFGFZRRCVAY-UHFFFAOYSA-N	461.584	2.382	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)s1	224886653	SSJYSHURRMIRGK-UHFFFAOYSA-N	476.989	2.493	0	40	JEAB	
O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(OC(F)(F)F)c3)C2)C(=O)N1Cc1ccccc1F	225391283	JIISAEIGNVBKIM-XLIONFOSSA-N	493.457	2.283	0	40	JEAB	biogenic,in-vitro
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C	225487384	JSHXNRGHRKPWCS-SFHVURJKSA-N	489.594	2.432	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1	408620902	KFDPXALCXRDSKL-UHFFFAOYSA-N	452.573	2.432	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c(C)c1	408621623	LTFOZJYDUKJXPU-UHFFFAOYSA-N	478.523	2.274	0	40	JEAB	
COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	524730274	CRJHRKNMUCVFQP-OTVISBKVSA-N	452.665	2.452	0	40	JEAB	biogenic
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1	575422710	NZSFIELWFVLSDB-OAHLLOKOSA-N	473.370	2.167	0	40	JEAB	
O=C(COc1ccccc1)N1CC2(C1)CN(C(=O)c1ccc(Cl)cc1)C[C@@H]1COCCN12	604381789	ONWFHJPPMQTXRO-HXUWFJFHSA-N	455.942	2.157	0	40	JEAB	biogenic,in-vitro
NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(F)cc3)C(=O)N12	2967275	KAPMCUMVOXJORD-QGZVFWFLSA-N	453.499	2.099	0	40	JEAB	
Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccc2c(c1)OCO2	6577593	KPXVITIBQIIUBJ-UHFFFAOYSA-N	469.548	2.377	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8443567	DYODPRLLAPABDP-MRCZTLKWSA-N	465.531	2.211	0	40	JEAB	
NC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)s2)cc1	9517885	VAMDQSSADBXKNN-AWEZNQCLSA-N	496.574	2.359	0	40	JEAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	9712431	OQWNASHGLUODLI-UHFFFAOYSA-N	486.594	2.018	0	40	JEAB	
C[C@@H](Sc1nnc2n1CCCCC2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9713552	DMXVGLOSUQRMMJ-OAHLLOKOSA-N	465.601	2.145	0	40	JEAB	
Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC(NS(C)(=O)=O)CC3)cc2)c1C	9853500	WVECHYKDUNEQDK-UHFFFAOYSA-N	465.597	2.258	0	40	JEAB	
CC(C)Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1	9922072	JBBHGBUGOURKMJ-UHFFFAOYSA-N	457.603	2.110	0	40	JEAB	
COc1cc(-c2nnc(COC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)o2)cc(OC)c1OC	10239095	RQTDTLLMGYWPGD-UHFFFAOYSA-N	495.485	2.265	0	40	JEAB	
O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCC2)N1CCN(c2ccccc2)CC1	10255318	MJUKVUIXHNNJGJ-IBGZPJMESA-N	454.596	2.352	0	40	JEAB	
CCCCn1c(=O)n(C[C@@H](O)COCc2ccccc2Cl)c(=O)c2c1ncn2CCOC	12805186	ZSWWWXXVSFCCPQ-QGZVFWFLSA-N	464.950	2.037	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1	12973727	HCSRIPLGTIHQAQ-UHFFFAOYSA-N	455.552	2.306	0	40	JEAB	
CCc1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1	12976585	LIJPVMZLXBSFGR-GFCCVEGCSA-N	468.553	2.498	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)c(OC)c1	13085373	XJUAWBSSZWJBAZ-QFIPXVFZSA-N	459.587	2.439	0	40	JEAB	
O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	14817658	ZCVADJFLNXZROF-UHFFFAOYSA-N	496.383	2.229	0	40	JEAB	
Cc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)c1	17135355	JKQHHJJEAMDPRD-UHFFFAOYSA-N	466.498	2.413	0	40	JEAB	
CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2)cc1	17315208	FSTXLABKHWMYBP-UHFFFAOYSA-N	478.534	2.364	0	40	JEAB	
O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CC(=O)N2CCOCC2)CC1	20713692	OVDADDJUJFUDBM-SANMLTNESA-N	492.576	2.349	0	40	JEAB	
CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1	21369081	XHMCOERSOSXVBV-NSHDSACASA-N	469.313	2.483	0	40	JEAB	
COCCn1nnnc1[C@H](C(C)C)N(CCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O	22928386	HRIJYIDPWINBAR-DEOSSOPVSA-N	497.644	2.309	0	40	JEAB	
COc1cc(C)c(CN2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1OC	23990175	RBLAILGXARVUEI-UHFFFAOYSA-N	472.586	2.301	0	40	JEAB	
NC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)CC1	26110177	VNBLAOZRFQMVSI-OAHLLOKOSA-N	462.399	2.259	0	40	JEAB	
CCOC(=O)c1ccc(N(CC(=O)NC(C)C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	27915292	SUBWGYPQEDOMKA-UHFFFAOYSA-N	462.524	2.354	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n(-c2ccccc2)n1	35400021	WQWUDBYYAYLGOS-JOCHJYFZSA-N	461.522	2.103	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)cc1	60391833	XLMJFUCEJVOCMP-NBVRZTHBSA-N	459.549	2.403	0	40	JEAB	
CS(=O)(=O)Nc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc3[nH]nnc3c2)c1	78733141	ZAWFWHPLMUPERI-UHFFFAOYSA-N	486.535	2.383	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)CC2=O)c(OC)c1	96115766	YYGFMGFRBPAVNP-VLIAUNLRSA-N	478.505	2.252	0	40	JEAB	biogenic
O=C1CC[C@H](N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)C(=O)N1	104185627	NYISZGIAHBMNSH-LAUSTEASSA-N	480.946	2.238	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222903038	WPMOQNGPCAYREJ-GOSISDBHSA-N	489.594	2.167	0	40	JEAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225031956	FRMQEWIIJPDTDE-ROUUACIJSA-N	471.579	2.472	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12	245228765	FEHJPMWOXRMNKA-QGGRMNRKSA-N	472.544	2.090	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(N)=O)cc2)C1	408562454	PRBPKDKVOHOAKP-AWEZNQCLSA-N	451.932	2.487	0	40	JEAB	
CN(Cc1cccc(OCCN2CCCCC2)c1)C[C@]1(O)CCN(c2cc(N(C)C)ncn2)C1	585272916	NKVNSTRZORUVES-AREMUKBSSA-N	468.646	2.481	0	40	JEAB	
Cc1nc(SCC(=O)N2CCC(c3ccccc3)=N2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	8751519	XXCCUKNLRWRHLO-UHFFFAOYSA-N	466.567	2.183	0	40	JEAB	
CCS(=O)(=O)N(C(=O)c1ccncc1)c1ccc2c(c1)c(C(=O)OC)c(C)n2S(=O)(=O)CC	8870560	RHSIBUDBRAJZSV-UHFFFAOYSA-N	493.563	2.326	0	40	JEAB	
COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H]3CCCO3)nnc12	9119683	RLKJIFDFPNHSRD-QGZVFWFLSA-N	479.562	2.488	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCCCCN1C(=O)c2ccccc2C1=O	9128708	QSOZEDUUPUIDDA-FMIVXFBMSA-N	498.557	2.340	0	40	JEAB	
Cc1c(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(=O)n(-c2ccccc2)n1C	9389609	QBEJMPRSOOBCDY-UHFFFAOYSA-N	460.538	2.403	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc2ncsc2c1	9509811	FCZXMLLZRUPKCF-UHFFFAOYSA-N	488.591	2.406	0	40	JEAB	
O=C(Cc1ccc(N2CCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9514474	PSNUMJCSQYHWCX-UHFFFAOYSA-N	499.589	2.050	0	40	JEAB	
Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccc(F)cc2)CS(=O)(=O)C3)c(C)c1	10250623	TYYBAUMPUVWTCR-UHFFFAOYSA-N	456.499	2.312	0	40	JEAB	
CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccccc21	13000757	ZARQZULJDNRBBE-UHFFFAOYSA-N	476.986	2.400	0	40	JEAB	
CCC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC1)C2=O	13058827	ZDMUAACYYTZFFV-UHFFFAOYSA-N	476.599	2.044	0	40	JEAB	
O=C1N[C@]2(CCCc3sccc32)C(=O)N1CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	13115572	BBWVLZIPIXEQLS-ZHRRBRCNSA-N	473.576	2.052	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccccc1F)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13509063	GXCNILJARHLJPV-GAJHUEQPSA-N	469.517	2.082	0	40	JEAB	
O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1	14160952	XHLYZSYSVYEBPA-CQSZACIVSA-N	481.933	2.492	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)[C@@H]1CCS(=O)(=O)C1	14244126	HYTKKUOWDCVUQG-CRAIPNDOSA-N	490.578	2.196	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(-n3cnnn3)cc1)n2C	15645505	FXJKTPBUCUBGSU-UHFFFAOYSA-N	482.570	2.151	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(C/C=C/c2ccccc2)CC1	16291274	KFDXTIJGGUTKHZ-JXMROGBWSA-N	457.596	2.482	0	40	JEAB	
COC(=O)CCc1c(C)nn(-c2ccc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc2)c1C	17114868	XWJNVWJAXYXLGM-UHFFFAOYSA-N	467.526	2.494	0	40	JEAB	
CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nc4ccccc4c(=O)n3CCCO)ccc21	23263828	OXQSQJZQJLYNFJ-UHFFFAOYSA-N	487.603	2.466	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N[C@H]1CCCC[C@@H]1C	25702502	FMWXEXRVSVATDR-BBRMVZONSA-N	450.532	2.118	0	40	JEAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCN(Cc3ccccc3)CC2)cc1C	28210110	BWGQRSABYJFFQJ-OAQYLSRUSA-N	471.579	2.028	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CC[C@@H]2N=C(O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1	32103204	KIWYMOGDGHMDKS-SFHVURJKSA-N	480.521	2.178	0	40	JEAB	
CC(=O)Nc1ccc(OC[C@H](O)CN(CCCO)S(=O)(=O)c2ccc(Cl)cc2)cc1	95117094	MGEOVIZEKFOQDO-GOSISDBHSA-N	456.948	2.111	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4[C@@H](c5ccco5)c5sc(=O)[nH]c5S[C@H]43)[C@H]2C1=O	101261752	LPGFHJNTNQBCKA-QYBAWWPUSA-N	460.533	2.368	0	40	JEAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n12	101619420	HWWODFPQYYMLIS-BDMGQANFSA-N	472.526	2.249	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@@H]3C(=O)N4)CC2=O)c(OC)c1	206250739	YYGFMGFRBPAVNP-VBKZILBWSA-N	478.505	2.252	0	40	JEAB	
COCCCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)O	217623258	BTEHTXHHAWWUFA-UHFFFAOYSA-N	452.529	2.371	0	40	JEAB	
COc1cccc(-c2noc(CNC(=O)CCc3cc(S(=O)(=O)N(C)C)ccc3OC)n2)c1	224998436	ROHSFUJKIFRVTE-UHFFFAOYSA-N	474.539	2.253	0	40	JEAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1cccnc1)c1ccccc1)S(C)(=O)=O	260719815	NAMLFLFYRPISLR-DEOSSOPVSA-N	498.580	2.498	0	40	JEAB	
COc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1OC	409135183	XMGPGWPHUJMDNH-RIYZIHGNSA-N	471.329	2.361	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1ccccc1Cl	1875553	BMEUOUBFMLMMMY-IBGZPJMESA-N	464.787	2.319	0	40	JEAB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC(=O)NC2CCCCC2)C1=O	2629789	DHMBHMFLNZLMMF-LJQANCHMSA-N	451.321	2.375	0	40	JEAB	
CCCCCCn1nc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1=O	3303514	MYHWOPKTKCUNBK-UHFFFAOYSA-N	486.550	2.420	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C[C@H]3CCCO3)cc2c1	6162875	GSSMOHLJQARFEA-OAQYLSRUSA-N	461.526	2.300	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(c2ccc(F)cc2)CC1	8902040	CJYNPTIZJFATIA-INIZCTEOSA-N	463.531	2.003	0	40	JEAB	
CCn1cc(C(=O)N[C@H](C(=O)NCc2cccnc2)C(C)C)c(=O)c2cc3c(cc21)OCO3	9060754	USDKJROVPDIRRJ-NRFANRHFSA-N	450.495	2.216	0	40	JEAB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nc(S(C)(=O)=O)ncc3Cl)cc2)C1	9223208	FVAXNZROGKAVRH-GFCCVEGCSA-N	472.976	2.206	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cc(=O)[nH]c3ccccc13)n2CCC	9562377	JSLZGLFBDVTTHM-UHFFFAOYSA-N	451.483	2.295	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC(=O)NC(C)(C)C)o2)c1	9986924	FYJKNJDCPQGUTF-UHFFFAOYSA-N	469.589	2.484	0	40	JEAB	
O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	10777937	NWQODKNSJCEERR-SIKLNZKXSA-N	490.553	2.370	0	40	JEAB	
CN(CC(=O)Nc1ccccc1Br)C(=O)CN1CCN(c2ccccc2O)CC1	12608317	LNOVGSGQAXQHRK-UHFFFAOYSA-N	461.360	2.374	0	40	JEAB	
O=C(CNC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	12660406	DTTZIOJYDSISDA-FCHUYYIVSA-N	492.532	2.197	0	40	JEAB	biogenic
CCCCn1c(=O)n(C[C@H](O)COCc2ccccc2Cl)c(=O)c2c1ncn2CCOC	12805196	ZSWWWXXVSFCCPQ-KRWDZBQOSA-N	464.950	2.037	0	40	JEAB	
O=Cc1cc(Br)ccc1OCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12854652	BPHOADTUKODCMY-HXUWFJFHSA-N	489.322	2.151	0	40	JEAB	
Cc1ccc(N2C(=O)N(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)C(=O)[C@@H]2C)cc1	13098364	GHPPMOJTBUUMQE-IBGZPJMESA-N	456.568	2.425	0	40	JEAB	
CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(C(=O)OC)ccc21	13163028	NTRVJPPETHUYOT-FCQUAONHSA-N	489.575	2.271	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)CC1	13683972	UNKCEVBKDUIQLR-UHFFFAOYSA-N	472.538	2.213	0	40	JEAB	
Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2	13723045	GMUIEUUKQVXOIS-UHFFFAOYSA-N	466.537	2.270	0	40	JEAB	
CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12	13726648	MOSSPCVDCGFDQA-UHFFFAOYSA-N	477.564	2.154	0	40	JEAB	
O=C(C[C@@H](NCc1ccco1)C(=O)O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	16778898	BRBJVMWIGODCHR-OAHLLOKOSA-N	450.498	2.109	0	40	JEAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1	18005645	FKFBUBOPJXYMNA-SFHVURJKSA-N	466.563	2.348	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	19096242	MUISEDDLYDSUBJ-GFCCVEGCSA-N	467.523	2.303	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)c(OC)c1	20048150	HRGWLFMZWKAMKT-UHFFFAOYSA-N	458.540	2.280	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCCN(Cc2ccccc2)CC1	23354940	UDSNBBSMNUHTSM-UHFFFAOYSA-N	486.638	2.162	0	40	JEAB	
COC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1	24258310	IGHXONNKAKXGPC-UHFFFAOYSA-N	468.553	2.457	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	24606269	BVVRWVNQAQXHRJ-UHFFFAOYSA-N	451.570	2.164	0	40	JEAB	
CCc1c(C)sc2c1c1nc(Cc3ccccc3)nn1c(=O)n2CC(=O)N1CCOCC1	32089406	AIRKWQYXGKQTAS-UHFFFAOYSA-N	451.552	2.426	0	40	JEAB	
CCCCn1c(N)c(N(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)c(=O)[nH]c1=O	32988961	BWSZGKXJXWDJFN-UHFFFAOYSA-N	472.571	2.002	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)NC(=O)NC1CCCCC1	34853922	YWOOCBGGFQUIAW-UHFFFAOYSA-N	477.414	2.458	0	40	JEAB	
O=C(COc1ccc(Br)cc1F)N1CCN(c2nnnn2-c2ccccc2)CC1	37176695	PCAGQAVTUWRVSF-UHFFFAOYSA-N	461.295	2.292	0	40	JEAB	
C[C@H]1CN(C(=O)C2CCN(CN3C(=O)N[C@](c4ccccc4)(C(F)(F)F)C3=O)CC2)C[C@@H](C)O1	62621046	QUELFUTYDNFQMT-DMPWYTOCSA-N	482.503	2.301	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccccc1OCC	67286854	WNFUDAABPDKTEU-HXUWFJFHSA-N	460.531	2.031	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC)S(C)(=O)=O	222795199	LRXIQTLFWFLWOH-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
O=C(c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCOCC1	224612119	CDORRVIZRQKGFJ-UHFFFAOYSA-N	455.536	2.259	0	40	JEAB	
CC1CCN(c2cc(Sc3ncccn3)nc(NC(=S)NCCN3CCOCC3)n2)CC1	225904177	AZTGMZUBYQBFPJ-UHFFFAOYSA-N	474.660	2.273	0	40	JEAB	
CCCn1c(=O)oc2cc(NC(=O)CN3C[C@H](O)[C@@H](N(C)Cc4ccc(F)cc4)C3)ccc21	257201560	AIDRGPJFHPZOLF-SFTDATJTSA-N	456.518	2.259	0	40	JEAB	
Cc1cn([C@H]2CCN(C(=O)CCCc3nc4cc(Cl)ccc4n3C)C[C@]2(C)O)c(O)nc1=O	257229112	FWSCWXGSMKZROG-MBSDFSHPSA-N	473.961	2.345	0	40	JEAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)S(C)(=O)=O	260722592	QJDQSGMOQHHMKU-GGAORHGYSA-N	491.585	2.082	0	40	JEAB	
COCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(OC)cc2)cc2cc(Br)ccc21	408577944	JPAYSHTZYHELDT-UHFFFAOYSA-N	489.326	2.497	0	40	JEAB	
COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408651274	DAKYZIMXIHHSER-AWEZNQCLSA-N	490.310	2.133	0	40	JEAB	
O=C(NCc1cc(F)cc(F)c1)[C@@H]1C[C@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2	2056225521	PGRGLNYWJIDGQE-HNAYVOBHSA-N	458.387	2.454	0	40	JEAB	
COc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)c1	798890	WYYXPFYPGSRXKL-UHFFFAOYSA-N	483.525	2.361	0	40	JEAB	
CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1	3343502	APIYEPLGYPSAPO-JTQLQIEISA-N	457.867	2.281	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1cccnc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8695861	CHSIHVAHZGWJFW-INIZCTEOSA-N	486.484	2.396	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)cc1	8709526	YOQGBWJXTUHZIF-UHFFFAOYSA-N	450.582	2.082	0	40	JEAB	
CS(=O)(=O)N1CCN(C(=O)Cc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)CC1	9468286	SHJBHZJHQMUILK-UHFFFAOYSA-N	487.603	2.287	0	40	JEAB	
Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1	9518120	BKONYGGYXKFIDY-UHFFFAOYSA-N	478.578	2.354	0	40	JEAB	
COc1ccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)cc1S(=O)(=O)NC1CC1	12805686	LJOJCAFYLMYTNA-OAHLLOKOSA-N	458.536	2.266	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)[C@H]2CC(=O)N(c3ccccc3[C@H](C)CC)C2)c(=O)[nH]c1=O	12881894	DNIPGGQRWMVINR-MSOLQXFVSA-N	499.612	2.465	0	40	JEAB	
COc1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)Nc4ccccc4O)CC3)C2=O)c(OC)c1	12907415	HBJGRPRJSUOMCO-LJQANCHMSA-N	453.495	2.392	0	40	JEAB	
COCCN(C(=O)CN[C@@H](C)c1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13039298	MBQADVLOCQMGHW-INIZCTEOSA-N	485.972	2.151	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1	13948720	SIQPJYSHOLJSID-UHFFFAOYSA-N	481.415	2.214	0	40	JEAB	
CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN1CCN(S(N)(=O)=O)CC1	14248974	GOMUEJHHDKVZJY-UHFFFAOYSA-N	487.003	2.005	0	40	JEAB	
CN1CCc2nc3sc(SCC(=O)N4CCN(c5cccc(Cl)c5)CC4)nn3c(=O)c2C1	15414361	ABHOAVHOXLZPIA-UHFFFAOYSA-N	491.042	2.233	0	40	JEAB	
O=C(N[C@H](CN1CCOCC1)c1ccccc1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	16471649	JDUCZAGMRUUGID-RBBKRZOGSA-N	482.606	2.037	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccc(OC)cc1OC	19817913	ZHDVTCDVDIZFOZ-VXKWHMMOSA-N	484.528	2.371	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)C1	19925896	NESLDGGGZOJLOV-HZPDHXFCSA-N	451.618	2.378	0	40	JEAB	
Cc1ccc(NC(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1Cl	23042884	AKWDJSOGHBQLNO-UHFFFAOYSA-N	479.990	2.418	0	40	JEAB	
Cn1c(COc2ccccc2Cl)nnc1SCC(=O)NN1C(=O)NC2(CCCCC2)C1=O	23845461	JAJZOZWQXJTALY-UHFFFAOYSA-N	478.962	2.426	0	40	JEAB	
C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c1	32883800	CCXWWVZYZMVCEV-KRWDZBQOSA-N	479.624	2.430	0	40	JEAB	
COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4[C@H](c5cccs5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O	35053085	GJLOWAWALOHASH-FWNFIOHKSA-N	462.574	2.144	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)CCc1nc(-c2ccsc2)no1	35399997	DCFBMSPVPPTMJX-UHFFFAOYSA-N	491.595	2.314	0	40	JEAB	
COc1cccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c1	35430652	MPIBIJPMBIZTKZ-UHFFFAOYSA-N	485.382	2.485	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(CC(=O)NC(=O)NCc3ccccc3)C2)cc1	58306767	VSTQEOYTNDKYTH-HXUWFJFHSA-N	458.584	2.011	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)C1	67219066	FNEJHVABBYFAOI-GOSISDBHSA-N	490.520	2.323	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@@H](c2noc(C(C)C)n2)C1	72232180	KEUUSBLUYINKRX-MRXNPFEDSA-N	478.571	2.242	0	40	JEAB	
CN(C)[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)c1cn(C)c2ccccc12	77171701	AJAAJVWLLUTNKE-HSZRJFAPSA-N	497.621	2.248	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(OC)c(OC)c5)C(=O)[C@@H]43)n2)cc1OC	101277547	WTXUKZTWKJJPSH-VQTJNVASSA-N	494.464	2.264	0	40	JEAB	
CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccnc2)[C@H]31	169678322	BHTSHVJHWUBXDJ-OFZWUMGZSA-N	485.587	2.414	0	40	JEAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260858237	MHQGSCCZEMLNLT-QGZVFWFLSA-N	461.584	2.187	0	40	JEAB	
O=S1(=O)CC[C@H](N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1	575424005	QTLFBMBSHOXQAV-KDURUIRLSA-N	475.654	2.099	0	40	JEAB	
CC(=O)N1CCN(Cc2cccc(OCCn3cncn3)c2)C[C@](O)(COc2ccc(C)c(C)c2)C1	585284379	XSSKCWSTARXGIS-HHHXNRCGSA-N	493.608	2.448	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(CC)c3C)c(=O)n2[C@@H]1c1ccc(O)cc1	2782922	NRNLLNXJXCNZCU-JAORQVBISA-N	466.563	2.337	0	40	JEAB	
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCN(C(C)=O)C2	3007246	MCPKYYBPYUNTQJ-UHFFFAOYSA-N	491.591	2.476	0	40	JEAB	
CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCOC)cc1	8673896	JXBDJGJMCLMCIH-UHFFFAOYSA-N	483.546	2.376	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	8790209	PFCVEHICCXMSED-UJAPCULTSA-N	481.936	2.476	0	40	JEAB	biogenic
COCCn1cnc2c1c(=O)n(CC(=O)NCCc1ccc(Cl)cc1)c(=O)n2Cc1ccccc1	9120700	GDWWQKMKTGXPSR-UHFFFAOYSA-N	495.967	2.067	0	40	JEAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1	9356460	RSIXPSIONXZAQC-UHFFFAOYSA-N	475.567	2.498	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCCCCCC1	9443065	YENMNCCOUBRZIF-JLHYYAGUSA-N	464.584	2.493	0	40	JEAB	
Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCS(=O)(=O)C4)nnc23)c(C)c1	9583102	QCQUIVKCIGXNKW-MRXNPFEDSA-N	497.602	2.046	0	40	JEAB	
CC(=O)Nc1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1	9613198	JAYWMWLDBUHSHF-UHFFFAOYSA-N	467.931	2.337	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21	9675234	WRUIBFRMSNSWCK-MSOLQXFVSA-N	457.393	2.073	0	40	JEAB	
CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9731364	GKPMFTOSVGHULG-UHFFFAOYSA-N	476.580	2.004	0	40	JEAB	
CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)cc1	11591576	FIZNMFGNUCMWES-DEOSSOPVSA-N	450.495	2.337	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2Cl)C1	12005450	SAZWCKLYLGRPCG-CYBMUJFWSA-N	456.948	2.458	0	40	JEAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccccc3)n2)cc1OC	12480394	AAVOWGVPCLNWLG-UHFFFAOYSA-N	464.526	2.449	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)Nc1ccccc1C(=O)NC1CC1	13109984	SGUOCCJBVNAXJU-UHFFFAOYSA-N	496.633	2.403	0	40	JEAB	
Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)cc1	13150676	IHEAIFLGUWGGEJ-SFHVURJKSA-N	464.551	2.440	0	40	JEAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccccc1Cl	13723991	QFEFIEPIHLHSKX-GFCCVEGCSA-N	458.945	2.140	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)N1CCOCC1	13858230	CJBRFUQYCZYLCQ-VMPITWQZSA-N	485.606	2.187	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccc(F)cc1	20031180	GJNQABIEOUCQMI-UHFFFAOYSA-N	497.614	2.078	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	20565819	OFYXTSIHTCXXLE-MTXNFPGFSA-N	453.926	2.340	0	40	JEAB	
CCCN(C(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)[C@@H]1CCS(=O)(=O)C1	22368354	ILNJPAFRERRJFO-CQSZACIVSA-N	451.010	2.456	0	40	JEAB	
COc1cc2[nH]c3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)cnc3c2cc1OC	23126011	WWCVQPGUBDRMHP-UHFFFAOYSA-N	465.485	2.383	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1	23989533	MTJRLNYHCBHFCG-AIADIJKESA-N	470.595	2.169	0	40	JEAB	
Cc1cc(C)cc(-n2nnnc2SCC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)c1	25572487	RLHQJQPDRTWCDL-OAQYLSRUSA-N	452.584	2.388	0	40	JEAB	
CSc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)N1CCOCC1	26117649	WJKJVIPASVBFQZ-UHFFFAOYSA-N	450.538	2.088	0	40	JEAB	
CCOC(=O)C1=C(Cn2cnc3c(cnn3-c3ccccc3)c2=O)NC(=O)N[C@H]1c1ccc(C)o1	31630889	MQDCTCRSQLOVOG-FQEVSTJZSA-N	474.477	2.355	0	40	JEAB	
CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl	32857721	XJCOTFJPZPHCPA-MNOVXSKESA-N	457.401	2.377	0	40	JEAB	
CC[C@H](C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)c1ccccc1	32972015	CLTORIUIVNLOIC-IBGZPJMESA-N	471.602	2.416	0	40	JEAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3nn(C)c(=O)c4ccccc34)C2=O)cc1	33560254	YECYNALUFXDMKX-QGOAFFKASA-N	464.503	2.408	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)cc2)CC(=O)N3)C1	35107768	LVFMVCMVQBQVOF-DOMZBBRYSA-N	473.917	2.267	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)CN1CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC1)CC2	35877157	NLKHJSZVGMIWCV-UHFFFAOYSA-N	487.622	2.212	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc(C)c1C	40155993	DQGOLODTHNYAPU-UHFFFAOYSA-N	479.986	2.228	0	40	JEAB	
COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccco4)CC3)nc2s1	41077371	SREGVUKDOFXAOQ-UHFFFAOYSA-N	451.508	2.378	0	40	JEAB	
Cn1c(=O)c2c(nc(SCN3C(=O)c4ccccc4C3=O)n2CCCc2ccccc2)n(C)c1=O	69382860	YZCUIBHNVUAOKF-UHFFFAOYSA-N	489.557	2.412	0	40	JEAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(cnc(=O)n2CC(=O)NCCc2ccccc2)c1	71772515	ZZHARZYATALQKU-GOSISDBHSA-N	468.579	2.319	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccccc3)CC1)n2Cc1c(F)cccc1Cl	72260231	PARVVSABUREQMX-UHFFFAOYSA-N	496.930	2.227	0	40	JEAB	
COc1c(OS(=O)(=O)O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2	77286709	CLDGERRECOTNSE-HNNXBMFYSA-N	465.480	2.045	0	40	JEAB	in-vitro
O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O	96585700	CIIPWEKSQZTYME-GZTIXLHPSA-N	490.541	2.233	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(I)c(O)c(OC)c3)C2=O)o1	108053192	QTMYUJPPCNRMFG-SDQBBNPISA-N	498.229	2.478	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(Br)cc2/C=c2\sc3ncnn3c2=O)cc1	256055698	QATVKHCBABPCMC-MFOYZWKCSA-N	487.335	2.487	0	40	JEAB	
Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CN2CCN(CCO)CC2)n1	257220458	DKXFDEPTGUVKST-FQEVSTJZSA-N	492.546	2.408	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	408600870	CYHAJQZIENVSOV-GOSISDBHSA-N	489.594	2.214	0	40	JEAB	
COCC(=O)N1CCCN(C)CCN(C(=O)c2cccc(-c3nc[nH]n3)c2)Cc2ccccc21	643554161	BMUXOQSAUIWUFI-UHFFFAOYSA-N	462.554	2.429	0	40	JEAB	
C[C@@]1(c2cccc(CNC(=O)[C@H]3CC(=O)N(c4ccccc4Br)C3)c2)NC(=O)NC1=O	1115942660	DHPOXKJCSFNPHU-FPTDNZKUSA-N	485.338	2.173	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@@H]12	1093009	JLMMDRVTXHWKNK-ZFCANOHDSA-N	464.268	2.023	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2	2134635	SJKJSERKFFLCHQ-SYSFZUQMSA-N	467.909	2.434	0	40	JEAB	biogenic
C[C@]1(c2ccc(OCC(N)=O)cc2)NC(=O)N(Cc2cc(=O)oc3cc4c(cc23)CCC4)C1=O	3427183	BMPGPRMYEBXTEJ-RUZDIDTESA-N	461.474	2.113	0	40	JEAB	
Cc1cc(C)c2cc(CN(CCN(C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1	6301321	PXBJLNPWXVCNSK-UHFFFAOYSA-N	459.660	2.105	0	40	JEAB	
CN(c1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)cc1)S(C)(=O)=O	8728010	GDQAOCUBUFDVSC-FQEVSTJZSA-N	451.451	2.011	0	40	JEAB	
CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3)[C@H]1CCS(=O)(=O)C1	9003969	SISXZMKEQBSYIZ-LBPRGKRZSA-N	455.627	2.002	0	40	JEAB	
Cn1cnc2c1c(=O)n(CCCSc1nc3ccccc3c(=O)n1-c1ccccc1)c(=O)n2C	9493732	KNBDQDWSADPCHA-UHFFFAOYSA-N	474.546	2.315	0	40	JEAB	
O=C(Cc1ccccc1)NCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9670957	QIVXGTCAIBKBFY-UHFFFAOYSA-N	451.548	2.032	0	40	JEAB	
Cc1c(-c2ccccc2)sc(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1C(=O)N1CCOCC1	10025597	SUPCLNGJWBNGCX-MDZDMXLPSA-N	494.573	2.245	0	40	JEAB	
Cc1oc(-c2ccccc2)nc1COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCOCC1	11283249	HZQCYAOQRNCTCD-UHFFFAOYSA-N	457.508	2.491	0	40	JEAB	
Cn1cnc2c1c(=O)n(CCCSc1nnc(N3CCCCC3)n1-c1ccccc1)c(=O)n2C	12601569	OIEAKIVGRPVQPE-UHFFFAOYSA-N	480.598	2.187	0	40	JEAB	
NC(=O)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1ccccc1	12876174	WVPRHYRLBYJIHW-BBRMVZONSA-N	486.413	2.254	0	40	JEAB	
CC[C@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1	13503180	NBMGSMDMVUCULY-UYAOXDASSA-N	486.034	2.463	0	40	JEAB	
CC1CCN(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1	14246300	OFTJICSTAKCRPB-QGZVFWFLSA-N	480.583	2.049	0	40	JEAB	
COc1c2c(cc3c1[C@@H](c1c(O)n(C)c(=O)n(-c4ccc(Cl)cc4)c1=O)N(C)CC3)OCO2	20756735	DNGUCXIXYNYDMS-SFHVURJKSA-N	471.897	2.210	0	40	JEAB	biogenic
CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2Cc2ccc(OC)cc2)CC1	22929530	HGQMGRPORWKAQA-QHCPKHFHSA-N	452.559	2.474	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3COc4ccccc4O3)CC2)cc1OC	23227789	IRYKQLVGUIVPGZ-KRWDZBQOSA-N	476.551	2.061	0	40	JEAB	
COCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O	23955770	OTJMFUICAWQPFW-JOCHJYFZSA-N	469.523	2.240	0	40	JEAB	
CCOc1cc2c(cc1CNC(=O)CN1CCN(C(=O)Cc3nc(C)cs3)CC1)O[C@H](C)C2	35300827	USHLSOQOSXZIKF-QGZVFWFLSA-N	472.611	2.177	0	40	JEAB	
CS(=O)(=O)CCCNS(=O)(=O)c1[nH]c(C(=O)C(Cl)(Cl)Cl)cc1Br	40158375	RPUNXABYFFFABJ-UHFFFAOYSA-N	490.612	2.043	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(CC(=O)NCCN1C(=O)S/C(=C/c3ccccc3)C1=O)C2=O	49284272	QJSCEHVHLCQQTO-GHRIWEEISA-N	470.551	2.340	0	40	JEAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1=O	49595377	RDDGAYGELPJUTO-ZHRRBRCNSA-N	499.951	2.212	0	40	JEAB	
COC(=O)c1sccc1NC(=O)C[C@H](CN1CCN(c2cccc(OC)c2)CC1)C(=O)O	71284789	SDIUPWHFPHFXQY-OAHLLOKOSA-N	461.540	2.395	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	105344601	IHFQYUPHFZQLSY-KOVHZAEASA-N	457.889	2.089	0	40	JEAB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	195530813	ILYNHZSPLKZPNO-MUDKKEKZSA-N	463.600	2.278	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222804671	AWGSTPKTDFLERS-AWEZNQCLSA-N	485.965	2.417	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225071608	ZDUZLUANJFIEKC-QZTJIDSGSA-N	471.579	2.472	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@@H]12	226650433	JLMMDRVTXHWKNK-UIVXKWKOSA-N	464.268	2.023	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2	260572201	KZBXSIKQZDIEIF-QGZVFWFLSA-N	475.567	2.043	0	40	JEAB	
COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl	408604964	MGJQMLCFMCKLEE-UHFFFAOYSA-N	454.932	2.065	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2	408703249	PJVZHJFCEMWYBE-UHFFFAOYSA-N	463.531	2.102	0	40	JEAB	
CC(C)C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cn2cccn2)CC(=O)N1	643557305	YJSMZNZZNAHZQX-IBGZPJMESA-N	490.004	2.499	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(C(=O)c1ccncc1)CC2	1549166302	CPGIRPUBROSYRE-JOCHJYFZSA-N	462.550	2.219	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1	3336685	NGMQEFZKVVAALR-UHFFFAOYSA-N	475.548	2.073	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O	8623284	LBJYXQLYAJWXFZ-OAQYLSRUSA-N	478.958	2.304	0	40	JEAB	
Nc1nc(COC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)nc2ccccc12	8708246	XLVBMZJHGDVESW-AWEZNQCLSA-N	451.508	2.116	0	40	JEAB	
COc1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2OC)cc1	9130890	DKHRRUHARAVHLT-HNNXBMFYSA-N	488.591	2.347	0	40	JEAB	
CCN(CC)C(=O)CSc1nnc(S[C@H](C(=O)NC2CC2)c2ccc(F)cc2)n1N	12478665	QGQOSFXEWONQJI-INIZCTEOSA-N	452.581	2.204	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)s1	12770914	TVQIHGGMOUVYIQ-UHFFFAOYSA-N	497.664	2.378	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)nnc1-c1ccc(F)cc1	12918152	ZXIUMTGVPLUZKF-HXUWFJFHSA-N	497.552	2.224	0	40	JEAB	
C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)CC(=O)Nc1ccccc1Cl	13038356	XSFSSLZOIWPVSD-MRXNPFEDSA-N	495.001	2.258	0	40	JEAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3Cl)CC1)C2=O	13062167	YWQXKBPISQWKTK-QRWLVFNGSA-N	454.980	2.105	0	40	JEAB	
O=C(CSc1nnnn1Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	13128767	NJSAQWKQLWGGOB-UHFFFAOYSA-N	458.569	2.237	0	40	JEAB	
Cc1ccc(CN(C)C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)o1	13165184	NUDLLIXRNMNMRP-UHFFFAOYSA-N	492.579	2.410	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(C)(=O)=O)cc1Cl	13682014	AEXDQUCVGLTMDZ-LBPRGKRZSA-N	466.947	2.332	0	40	JEAB	
COc1cc2c(c3oc(=O)c(CC(=O)N(C)[C@H]4CCS(=O)(=O)C4)c(C)c13)CCC(C)(C)O2	13692789	LOHRDAFOUUOIGT-AWEZNQCLSA-N	463.552	2.402	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)cc1	14201443	XOAQLWJQOLZJBY-CABCVRRESA-N	474.535	2.086	0	40	JEAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(F)cc1	19867463	YZMCBSGNVHHDLJ-UHFFFAOYSA-N	498.602	2.252	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@@H](NC1CCCC1)C(Cl)(Cl)Cl	19911959	FMBVEHCVMAYCMW-OAHLLOKOSA-N	454.763	2.176	0	40	JEAB	
COc1ccc(CN(C)C(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC	20459328	RFPNYPSEFHFGTH-HNNXBMFYSA-N	464.540	2.288	0	40	JEAB	
CCN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CC1	20481141	GCTNGGOWZJPOFJ-UHFFFAOYSA-N	458.422	2.155	0	40	JEAB	
C[C@H](C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	23259323	WZLSCXCNBXQEDK-AWXXVTGVSA-N	496.608	2.154	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n(-c2ccc(F)cc2)n1	32856130	SNPVDGUORHQTMJ-QFIPXVFZSA-N	479.512	2.243	0	40	JEAB	
CCOc1cc2c(cc1CNC(=O)CN1CCN(C(=O)Cc3nc(C)cs3)CC1)O[C@@H](C)C2	35300832	USHLSOQOSXZIKF-KRWDZBQOSA-N	472.611	2.177	0	40	JEAB	
C[C@H](NC(=O)Cn1c(=O)ncc2cc(S(=O)(=O)N3CCCCC3)ccc21)c1ccccc1	71772475	NSAYWKDBECYSMH-KRWDZBQOSA-N	454.552	2.449	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCC(=O)OC(C)C)C2=O)o1	107604117	WLBWWUIUFHXRAJ-MHWRWJLKSA-N	472.450	2.498	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223225844	KIQIGJHPODNSBJ-LJQANCHMSA-N	493.557	2.264	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223669322	OAOXVHABDSUXGP-SFHVURJKSA-N	478.590	2.300	0	40	JEAB	
COc1ccc2cc(S(=O)(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)ccc2c1	224269159	FCNWBUPYYFMHCA-UHFFFAOYSA-N	464.565	2.456	0	40	JEAB	
CCCCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)cc1	224324534	QVLOZZCLASSLKY-UHFFFAOYSA-N	461.588	2.003	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	225509434	HUIMDDHXPBQPJM-SFHVURJKSA-N	459.568	2.492	0	40	JEAB	
Cc1cc(N2CC[C@@](O)(CNC(=O)c3ccc(OCCN4CCCC4=O)cc3)C2)c2cnccc2n1	257214052	CKIBMONYNWLTRJ-HHHXNRCGSA-N	489.576	2.311	0	40	JEAB	
O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)NC[C@H]1CCCO1	408600438	YIDRRMYNDGZDBH-QGZVFWFLSA-N	451.980	2.140	0	40	JEAB	
CCOc1ccccc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1	408623526	RPXSKEKYGAAVDY-UHFFFAOYSA-N	461.584	2.037	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408667447	TZJCWVKSHJWEOR-WPCMGHOJSA-N	468.506	2.177	0	40	JEAB	
COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NC(=O)Nc4ccc(F)cc4F)[C@H]4CO[C@@H]3O4)c2cc1OC	952844954	WIODGYPHKJVSHT-SSSFQFABSA-N	476.436	2.179	0	40	JEAB	biogenic,in-vitro
COCCNC(=O)[C@H]1C[C@@H](NCc2c(C)noc2C)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O	2332241971	XSPVKJFSSQZTOQ-RGMHLJPOSA-N	453.543	2.067	0	40	JEAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(=O)NC)C1	2725233	RRKGQNWLHBBYIO-UHFFFAOYSA-N	494.595	2.125	0	40	JEAB	
COCCOC(=O)c1c(NC(=O)CSc2ccc3c(c2)OCCO3)sc(C(N)=O)c1C	3489496	CVXQMJFRUOSTPM-UHFFFAOYSA-N	466.537	2.461	0	40	JEAB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1c(OCC(=O)N2CCOCC2)ccc2ccccc12	8856267	HNVDCLOIRATXPD-JOCHJYFZSA-N	453.495	2.268	0	40	JEAB	
CCOC(=O)[C@@H]1SC(=S)N(Nc2cc(C)nc(N[C@H](O)C(Cl)(Cl)Cl)n2)C1=N	8965087	QOOGCBNODCJGQS-GMSGAONNSA-N	473.795	2.455	0	40	JEAB	
CCCn1c(N)c(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)c(=O)n(C)c1=O	9051742	FBKMDCKJAJKUJP-UHFFFAOYSA-N	455.492	2.200	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1	9412318	XTACTVAUZCYUEC-UHFFFAOYSA-N	471.535	2.446	0	40	JEAB	
O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	9466803	OYWWTNVOYKTTLA-MRXNPFEDSA-N	480.502	2.227	0	40	JEAB	
COc1ccc(CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	9546004	BWMNXEZOASHCQA-UHFFFAOYSA-N	479.986	2.278	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCO5)[C@H]3C2=O)cc1Cl	9675038	XAXXYCDWYGFSQR-QZTJIDSGSA-N	457.830	2.009	0	40	JEAB	
O=C(CSc1nncn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9792454	LLKUSLVXOSEXBU-UHFFFAOYSA-N	483.619	2.381	0	40	JEAB	
COc1cccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)c1	9849304	ZSKINPZURKQAEL-UHFFFAOYSA-N	463.473	2.086	0	40	JEAB	
COc1ccc(CCNC(=O)COC(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1	9988787	GWVXMBBTVDVAOV-OZSKJFCKSA-N	495.985	2.128	0	40	JEAB	
Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@H](c1ccco1)N1CCCC1	11998035	GPXPVPAZVZTABA-FUHWJXTLSA-N	481.596	2.016	0	40	JEAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O	12533025	SIZWRJONRMILRE-AOMKIAJQSA-N	462.572	2.300	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)/C=C/c1ccccc1	12550673	UDAOTOVADAUMCX-JXMROGBWSA-N	477.970	2.471	0	40	JEAB	
C[C@H](c1ccccc1)N(C)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12685971	MVBSXULURKYFLT-LJQANCHMSA-N	473.595	2.374	0	40	JEAB	
CN(CC(=O)N1CCOCC1)CC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1	12797308	BWWMARFQFAPXOC-IBGZPJMESA-N	450.495	2.494	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3Br)CC2)nc2ccccc12	12881278	FKMQYZBAIOGFQY-UHFFFAOYSA-N	463.357	2.192	0	40	JEAB	
O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	12888352	USFKNIMTAXUHHL-SFTDATJTSA-N	460.490	2.059	0	40	JEAB	biogenic
O=C([C@H]1CCCN(c2cnccn2)C1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	12918734	NZUXAZOZMSZWCG-INIZCTEOSA-N	483.516	2.245	0	40	JEAB	
O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2)NCc1ccccc1	13502876	HETVZINRPGWEQQ-UHFFFAOYSA-N	495.557	2.086	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc(C(=O)OC)c1	13595894	JQJUSIBTQXDFEW-HNNXBMFYSA-N	490.534	2.308	0	40	JEAB	
Cn1c(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)nnc1-c1ccco1	14123709	GQNCWJXIDMSQBY-NRFANRHFSA-N	454.512	2.142	0	40	JEAB	
O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1	14160947	XHLYZSYSVYEBPA-AWEZNQCLSA-N	481.933	2.492	0	40	JEAB	
NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1	14197889	PKKUOLISOWBLEJ-UHFFFAOYSA-N	465.915	2.019	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	19078565	MENJKJHOEPQEOQ-UHFFFAOYSA-N	461.525	2.001	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccccc1	21817730	VDDJJEXSUIKUFP-IBGZPJMESA-N	481.496	2.339	0	40	JEAB	
CCC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)c1ccccc1	22282804	VFVIQCTZMGZIDZ-JOCHJYFZSA-N	472.611	2.335	0	40	JEAB	
COC(=O)c1c(NC(=O)CN2CCN(CC(=O)Nc3cc(C)on3)CC2)sc2c1CC[C@@H](C)C2	22804180	OKWXBCOIKKGODD-CQSZACIVSA-N	489.598	2.151	0	40	JEAB	
Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C/C=C/c3ccccc3)CC2)ccc1F	22923888	PTLBDXVPKPHMQA-TUBKCZCZSA-N	492.638	2.404	0	40	JEAB	
O=C(NCC1CC1)[C@@H]1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1	40146799	MBRUFVHBILAKHM-JOCHJYFZSA-N	473.639	2.341	0	40	JEAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccc(C)cc3)nc12	48988837	XFOHTFYHOGCRDP-QGZVFWFLSA-N	476.537	2.063	0	40	JEAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	102378794	HXVMPDVCSOFAAA-GKHNXXNSSA-N	459.458	2.413	0	40	JEAB	
C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	113957769	ZXEHLHQZJKECIT-AWEZNQCLSA-N	467.494	2.230	0	40	JEAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222483489	RMUCYHFJLNAWAE-HXUWFJFHSA-N	471.579	2.472	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224066018	HJQPOVCYLSCNPD-GOSISDBHSA-N	491.610	2.066	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)C2)cc1	225523776	NUBAIMAWKITCPK-LJQANCHMSA-N	491.635	2.235	0	40	JEAB	
COc1ccccc1CN1CC(=O)N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@H]21	230077890	CPWYSHXSJKIEDK-MSOLQXFVSA-N	465.369	2.472	0	40	JEAB	
CN1CCN([C@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](N6CCN(C)CC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)CC1	253501286	RKCQYHLOQCFYLT-LRHUIFALSA-N	488.761	2.203	0	40	JEAB	
CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@@H](CC(=O)O)C(=O)O	256028183	XVPPRYJKPCTYPA-AWEZNQCLSA-N	460.464	2.210	0	40	JEAB	
CNc1nc([C@@H]2CCCCN2C(=O)CCNc2nc(C)cc(C)n2)nc2c1CCN(C(C)=O)C2	257322031	WEIAFTABTJALBW-FQEVSTJZSA-N	466.590	2.386	0	40	JEAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCN3CCOCC3)c(C)c2)cc1	408675032	PHWGNHMBNKOCSW-UHFFFAOYSA-N	477.583	2.022	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCO3)C1	408713792	XKPUTULESZOBSH-HNNXBMFYSA-N	450.488	2.280	0	40	JEAB	
CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C1=O	409211770	KCDXMSVHSUCODR-CCRNYGKSSA-N	492.550	2.311	0	40	JEAB	
Cc1ccc2c(C)c(C(=O)N3CCC4(CC3)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO4)oc2c1	585267264	QXBZNHQVDDZEBC-RXVVDRJESA-N	450.557	2.114	0	40	JEAB	
CCOC(=O)CN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1cccs1	6546263	PAPXWCPFTIFFKF-KRWDZBQOSA-N	493.611	2.081	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(-n2cccc2)c1	8720852	CGTXPBALIOOKOH-SFHVURJKSA-N	459.549	2.195	0	40	JEAB	
CC(=O)N[C@@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9301972	XPAAADFOPLSXHD-USYVTKNRSA-N	492.308	2.028	0	40	JEAB	biogenic
O=C(COC(=O)c1ccc[nH]c1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	9443131	LZVXKIVWYDXUFV-UHFFFAOYSA-N	467.931	2.389	0	40	JEAB	
COc1ccc(CN(C)C(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1F	9498762	GJDGJOVAUIPLDC-UHFFFAOYSA-N	452.504	2.323	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O	9513300	ZHUXOEOGCOALJM-MQNRADLISA-N	478.505	2.379	0	40	JEAB	
C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N1CCNC1=O	9730089	PSUDSDHFLVBAFT-AWEZNQCLSA-N	460.512	2.001	0	40	JEAB	
Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)Sc3ccccc3)CC2)c1C(=O)O	9751402	YLFRVKAAXWMNOB-CYBMUJFWSA-N	498.604	2.467	0	40	JEAB	
CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cnn(-c4ccccc4)n3)cc2)CC1	12797494	BNOIHSIGSFXHNZ-UHFFFAOYSA-N	454.556	2.234	0	40	JEAB	
Cc1ccc(C)c(N2N=C(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CCC2=O)c1	12816876	PSFCTDUXRYMGLY-UHFFFAOYSA-N	472.542	2.458	0	40	JEAB	
O=C(OCc1nnc(-c2cccs2)o1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	13164351	RDBHAWIESKCYJJ-UHFFFAOYSA-N	453.473	2.315	0	40	JEAB	
COc1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)c(OC)c1	13501959	QIIYOAUMPOEKGF-MRXNPFEDSA-N	476.555	2.207	0	40	JEAB	
C[C@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)Nc1cccc(S(N)(=O)=O)c1	14095479	BXHDQMNYABFGLE-JTQLQIEISA-N	464.594	2.250	0	40	JEAB	
Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1C(=O)O	15019742	XDECODSTCPUYQZ-UHFFFAOYSA-N	475.552	2.210	0	40	JEAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(C(=O)OC)c1	15589506	FMKMQCPCWQTHLI-UHFFFAOYSA-N	478.498	2.438	0	40	JEAB	
CNS(=O)(=O)c1ccc(CCC(=O)O[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)cc1	18465820	MWGGFJYSJOPAOX-OAHLLOKOSA-N	473.551	2.223	0	40	JEAB	
COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Br)c1OCC(N)=O	22110898	LRWJJHNHFUTDQZ-UHFFFAOYSA-N	465.333	2.382	0	40	JEAB	
CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)CC)c2)cc1S(=O)(=O)N(C)C	22992222	JSEBEQXNYUDHGP-UHFFFAOYSA-N	455.558	2.350	0	40	JEAB	
CCOC(=O)[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-]	33450426	MIENBDQMPILZLW-ZENNRRHLSA-N	487.421	2.398	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1	35413722	WRTFJIMGQNIAHE-UHFFFAOYSA-N	474.944	2.168	0	40	JEAB	
CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NS(=O)(=O)c4cccc(F)c4)ccc(=O)n2C3)CC1	35415767	VBGWNFMRKBLSPR-ZWKOTPCHSA-N	488.585	2.218	0	40	JEAB	biogenic,in-vitro
CCOc1ccc2[nH]c(=O)c(CN(CCCO)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1	57642686	JCSLWOWGCNDQHO-UHFFFAOYSA-N	478.553	2.355	0	40	JEAB	
Cc1cccc(NC(=O)CN2CCN(C(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)CC2)c1C	62577317	LJLAKGJSNVRBDN-UHFFFAOYSA-N	487.560	2.023	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)CN1CCc2nc(NC(=O)c3cnccn3)sc2C1	77196285	SBXRLSAUCBLSHS-UHFFFAOYSA-N	466.523	2.359	0	40	JEAB	
CCN1C(=O)[C@@H](NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)c2cc(Br)ccc21	101442651	SWEHMAQHGNONRB-IBGZPJMESA-N	490.354	2.349	0	40	JEAB	
COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC(=O)N3CCc4ccccc4C3)CC2)cc1	101476355	ZIXDWHSZAFJGBO-TYKWCNGQSA-N	499.633	2.481	0	40	JEAB	
COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCOCC2)cc1OC	223721099	OGFGTHCARCVPHT-MNDPQUGUSA-N	459.568	2.375	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224661689	LJHHKHXKHVKTMZ-KRWDZBQOSA-N	457.552	2.165	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccccc3Cl)no2)cc1	225526692	BLQIFVPRFCETOZ-UHFFFAOYSA-N	450.904	2.336	0	40	JEAB	
CN1CCC(Oc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1	225564010	WNPMENVLWBZWTK-UHFFFAOYSA-N	459.568	2.433	0	40	JEAB	
COc1ccc(NC(=O)[C@](C)(NS(C)(=O)=O)c2ccc(F)cc2)cc1C(=O)N1CCCC1	225958829	PDHTUTHYGQQWAT-JOCHJYFZSA-N	463.531	2.473	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)c3ccc(O)nc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	257238817	HMQZPVMRGIFUDM-PTHIRKNYSA-N	469.582	2.055	0	40	JEAB	
Cc1cc(Nc2cc(C[C@@H]3CCCN(C(=O)C4CCN(S(C)(=O)=O)CC4)C3)nc(C)n2)[nH]n1	257275600	NQAHDNSOBKLGTH-KRWDZBQOSA-N	475.619	2.013	0	40	JEAB	
CC(C)c1nc2cc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(O)nc3=O)CO4)ccc2[nH]1	257332318	XWSVYMKQVMXHIK-NTKDMRAZSA-N	499.543	2.475	0	40	JEAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408664532	QQQMFSXIZXZKGC-BIPCEHGGSA-N	461.312	2.300	0	40	JEAB	
Cc1nc(CN2CC[C@]3(CN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1	585106451	KCGOUMGSDCESOC-GUFSWRQHSA-N	469.611	2.466	0	40	JEAB	
COC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(S(=O)(=O)N2CCCC2)c1	2645651	YZQNEQKJXBCRBC-UHFFFAOYSA-N	459.549	2.435	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(N2C(=O)CCC2=O)c1	3304464	MLOYFPCITYSMAD-UHFFFAOYSA-N	451.464	2.183	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)CC1	8661155	DRPSBXHMFBWZKC-UHFFFAOYSA-N	460.581	2.274	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)CC1	8918776	TYDCALDFPOSPQJ-UHFFFAOYSA-N	479.530	2.330	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)C(C)C)cc1	9012411	PBVWYDDSHIDNBJ-DQEYMECFSA-N	494.636	2.261	0	40	JEAB	biogenic
COc1ccc(-c2coc3cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)ccc3c2=O)cc1OC	9048782	SBNIWFXGSNIZBI-OAHLLOKOSA-N	473.503	2.159	0	40	JEAB	biogenic
CCOC(=O)C1=C(COC(=O)Cc2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1c1ccc(OC)cc1	9639480	ONLRPKYWNITKAC-HSZRJFAPSA-N	482.489	2.423	0	40	JEAB	
O=C(CSc1nnnn1Cc1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9647640	KOLHJFVPTYIALD-UHFFFAOYSA-N	464.598	2.298	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)NCCc1ccc(OC)cc1	9761924	VSVADVBYALMHEK-UHFFFAOYSA-N	469.469	2.295	0	40	JEAB	
COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c2nccn2C)c1	10748973	WRUIBJIAMMQQHN-QFIPXVFZSA-N	470.551	2.414	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1	12029928	NEUVRXIPAKUDMC-GOSISDBHSA-N	451.522	2.076	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)N2CCN(C(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1OC	13084758	IEKSNSQPMXPCJT-QFIPXVFZSA-N	496.564	2.330	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)ccc1C	13146504	XYBVUWDRKFNOJY-DEOSSOPVSA-N	484.578	2.358	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1	13565381	VWMOAWMNLJJWES-UHFFFAOYSA-N	493.651	2.211	0	40	JEAB	
Nc1c(C(=O)COc2ccc(Br)cc2Br)c(=O)[nH]c(=O)n1C1CC1	14070275	CSPBWEFYJMLNRF-UHFFFAOYSA-N	459.094	2.240	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C4CC4)n3C3CC3)CC2)cc1	14230211	OACYFIWROHNYJI-UHFFFAOYSA-N	489.623	2.318	0	40	JEAB	
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O	16046620	VOWAWIQWURMTHH-UHFFFAOYSA-N	497.485	2.370	0	40	JEAB	
Cc1ccsc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	18186897	CFGUEDYRBFVVMO-UHFFFAOYSA-N	470.551	2.383	0	40	JEAB	
Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)o2)cc1	18753955	BCHZWFGAGPOIQL-UHFFFAOYSA-N	474.473	2.336	0	40	JEAB	
CN1CCN(C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2ccccc2)CC1	19852416	BXEOAAUJMPBLDR-UHFFFAOYSA-N	468.558	2.203	0	40	JEAB	
CCCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1	19973371	IYDJWXARYBWKNH-FQEVSTJZSA-N	453.547	2.115	0	40	JEAB	
O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCCN1CCOCC1	20644395	RDSWVERNYVXGGK-UHFFFAOYSA-N	462.572	2.187	0	40	JEAB	
CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1	20803100	SYIDGFQHYAJIRE-VWLOTQADSA-N	491.636	2.283	0	40	JEAB	
Cc1ccc(CN(c2ccc(OCC(=O)NCCCN3CCOCC3)cc2)S(C)(=O)=O)cc1	22231908	IJQVBOXJRBTJPC-UHFFFAOYSA-N	475.611	2.179	0	40	JEAB	
COc1cccc(CSc2nc(C)c(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]2)c1	23138517	QDJRAHFWULPELP-UHFFFAOYSA-N	482.562	2.499	0	40	JEAB	
NS(=O)(=O)c1ccc(OCCOC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)cc1	23551568	SKEOIBQYWWXCCF-UHFFFAOYSA-N	452.492	2.363	0	40	JEAB	
O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	23844499	FLMVLSQDDKRRLN-UHFFFAOYSA-N	457.600	2.407	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2ccccc2O1	30943132	ASCOAKYTXGVQCY-QGZVFWFLSA-N	464.496	2.046	0	40	JEAB	
Cc1cc(C)n(CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)n1	32999746	IWUOYNYFKKYPMC-UHFFFAOYSA-N	476.599	2.268	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(-n3ccnc3)cc2)CC1	48375189	YBOMUEGMLOJPCZ-UHFFFAOYSA-N	482.562	2.376	0	40	JEAB	
C[C@H](NC(=O)c1ccccc1F)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1	57773708	JBROGTTZTSFZBC-KRWDZBQOSA-N	451.502	2.055	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222819281	FFVXFRWLTJEMMJ-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223041858	WMGYYSRCGPRPQY-HXUWFJFHSA-N	489.594	2.086	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223443135	HNTGBNKDCPCJRC-HXUWFJFHSA-N	483.537	2.293	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223654072	WTUZISFHIUHPJI-GOSISDBHSA-N	491.610	2.332	0	40	JEAB	
COc1ccccc1-c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)Cc4ccccc4)CO[C@H]23)n1	5434210	KBZFURAKCZPWEP-JFJDKTSWSA-N	482.562	2.219	0	40	JEAB	biogenic,in-vitro
CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1	6135126	PXEDUWRLQCYIBT-UHFFFAOYSA-N	484.456	2.487	0	40	JEAB	
COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1-n1cnnn1	6551495	QDIPDVLYDAZMQE-UHFFFAOYSA-N	476.946	2.364	0	40	JEAB	
CN(C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)[C@H]1CCCc2ccccc21	9349366	HDCVJWFGTUIDTK-NRFANRHFSA-N	471.579	2.485	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1	9390463	IKZMKZIYHJMRGA-UHFFFAOYSA-N	482.975	2.305	0	40	JEAB	
C[C@H]1CN(C(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)C[C@H](C)O1	9519840	APLOCQZBVIHEBT-OALUTQOASA-N	475.611	2.453	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCc2ccc3c(c2)OCCO3)c1	9871474	CVWYSDCFCMDHEQ-UHFFFAOYSA-N	459.568	2.281	0	40	JEAB	
COC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1	10273643	OWDUWKLMZVLHLF-GOSISDBHSA-N	484.889	2.448	0	40	JEAB	
C[C@@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1nc(-c2ccccc2)cs1	12904303	BSDLNJHBGCUKEL-CYBMUJFWSA-N	458.521	2.178	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c2ccccc2N1	12997183	UYWFSYQGPSNGNK-KRWDZBQOSA-N	478.368	2.408	0	40	JEAB	
Nn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccc(F)c1	13133944	SIWOTTKRYZDYPV-SFHVURJKSA-N	475.571	2.106	0	40	JEAB	
COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1Oc1nnnn1-c1ccccc1	13717578	UZTYGLORSCCADS-UHFFFAOYSA-N	480.550	2.443	0	40	JEAB	
CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	14829018	NQVUHZWAGRWHDD-UHFFFAOYSA-N	471.988	2.384	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CCN3CCOCC3)c3nc4ccccc4n32)cc1	19817466	WUNWNUGSDYMBFG-QFIPXVFZSA-N	491.548	2.462	0	40	JEAB	
Cc1ccc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCOCC1	23321506	KZTBMCMOUKPEBZ-UHFFFAOYSA-N	471.535	2.031	0	40	JEAB	
CCN(Cc1ccc(OC)c(F)c1)S(=O)(=O)CCN(C)S(=O)(=O)c1ccc(F)cc1	24705674	JWFYUBQQAWRCPS-UHFFFAOYSA-N	462.540	2.446	0	40	JEAB	
O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)NCc1ccccc1CN1CCOCC1	24856240	UZMHPTRSULTXND-UHFFFAOYSA-N	450.583	2.486	0	40	JEAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)O[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl	25718777	HQGISZUMKFTSFD-JTQLQIEISA-N	486.308	2.372	0	40	JEAB	
COc1cc(CNC(=O)[C@H]2CC(=O)N(c3ccc(Br)c(C)c3)C2)ccc1OCC(N)=O	32937110	MTTZNWUOUPLQFA-HNNXBMFYSA-N	490.354	2.300	0	40	JEAB	
COC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-]	33783409	XSKPVHLTGDLPKQ-MLPAPPSSSA-N	493.812	2.273	0	40	JEAB	
CCCc1nnc(S)n1CC(=O)N1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1	39994133	ZTQBLIZNJZYNNQ-UHFFFAOYSA-N	465.645	2.286	0	40	JEAB	
Cc1cccnc1NC(=O)C1CCN(Cn2nc(CCC(N)=O)n(C[C@@H]3CCCO3)c2=S)CC1	40149190	QTQKOHGASWYADP-SFHVURJKSA-N	487.630	2.023	0	40	JEAB	
CCOC(=O)/C=c1/s/c(=C/c2sccc2C)c(=O)n1CC(=O)NCc1ccc(C)cc1	73344548	ALTILUMTBZMJFX-NDCXBJOESA-N	456.589	2.077	0	40	JEAB	
COc1cc2c(cc1OC)CC(=O)N(CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)C=C2	95479994	WROSTSXSAAIHNI-HXUWFJFHSA-N	470.547	2.280	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N([C@H](C)C(=O)O)C(=O)[C@H]12	101175309	AMHLPLJMBFYLMX-WNKUTMSMSA-N	486.571	2.391	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)c2ccccc2O1	222548817	NMGWWQLXXNDFHW-UTKZUKDTSA-N	488.562	2.372	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)CC1	224297794	BUBBHNGEACQQAB-UHFFFAOYSA-N	467.588	2.103	0	40	JEAB	
CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224463129	OTFDSBUCMIHLTF-QFIPXVFZSA-N	478.567	2.069	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224653313	CZENMBBENZBSPA-GOSISDBHSA-N	489.594	2.167	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)C[C@H](NS(C)(=O)=O)c2ccc(Cl)cc2)c2ccccc2O1	225948743	JEZZGOBYPVLJET-MAUKXSAKSA-N	452.916	2.288	0	40	JEAB	
COc1cccc(OC)c1CNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1	226020704	IPSDZJLBZKNGOT-UHFFFAOYSA-N	457.346	2.403	0	40	JEAB	
Cc1nccn1CC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCN(C)CC2)CC1	257199822	AAYBXUPWWPCJJQ-UHFFFAOYSA-N	453.587	2.043	0	40	JEAB	
CCOC(=O)C1=C(C)N=C2N=CNN2[C@@H]1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1	334161171	VLINHMJGKXGQKB-OAQYLSRUSA-N	455.515	2.183	0	40	JEAB	
COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)c1	408614296	ANUUDMNMWANYPE-VGSWGCGISA-N	467.522	2.361	0	40	JEAB	
COC(=O)c1ccc(CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)N(C)C)cc1	408677291	BGYSQYJYHKCGDG-UHFFFAOYSA-N	458.540	2.084	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	631484	GSINEWYHRFPGIT-DPWKNNTCSA-N	486.571	2.496	0	40	JEAB	
CNC(=O)C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1ccc(Br)cc1	1078085	YAVJRIJMJYMBIE-HNNXBMFYSA-N	479.331	2.371	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1	3338468	HXOMNYYPDBCYLT-UHFFFAOYSA-N	450.488	2.259	0	40	JEAB	
COCCNC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1	4083349	WJDHEANDPICURG-XMMPIXPASA-N	474.521	2.372	0	40	JEAB	
CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1	9156833	MSWYNNBDXVSOMS-UHFFFAOYSA-N	452.559	2.323	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)Nc3cccc(OC)c3)C2)cc1	9184525	QOGPQYHZUHGMIY-KRWDZBQOSA-N	475.567	2.250	0	40	JEAB	
COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1Br	9991647	YGFHSFPWWSZRKL-UHFFFAOYSA-N	475.386	2.470	0	40	JEAB	
CCOc1ccc(C(=O)NCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCOCC2)cc1OCC	13009086	LHWLPMYLJVRJDR-JOCHJYFZSA-N	485.581	2.412	0	40	JEAB	
COc1ccc(/C=C/C(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)NC(C)C	15565958	JGGBSFBXMAOCKZ-KOEDOTQGSA-N	472.629	2.067	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(N)=O)N[C@@]23C(=O)Nc2c(Cl)cc(C)cc23)c1	15972534	LDDONVOZWGKZGG-LPIGXUFASA-N	472.929	2.305	0	40	JEAB	
O=C1CN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2ccc(C(F)(F)F)cc2N1	16064866	AQFXEBQRMNVUIY-NRFANRHFSA-N	458.396	2.384	0	40	JEAB	
CCCN(C(=O)COC(=O)CCC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	18487634	JXSFJYFDBIPHFN-UHFFFAOYSA-N	492.532	2.116	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1OC	19817851	ZFLJKGSNCGBFPH-FGZHOGPDSA-N	466.538	2.232	0	40	JEAB	
COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c1=O)N(C)CC3)OCO2	20412307	SJAKYYQBNZKBOE-QGZVFWFLSA-N	457.870	2.199	0	40	JEAB	biogenic
O=C(COC(=O)c1ccc(-n2cccn2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	21469795	CJGALWFQZMDFDW-UHFFFAOYSA-N	454.508	2.452	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3cccc4ccccc34)CC2)C1=O	22808367	BRUNKYLNCRFJTN-HHHXNRCGSA-N	471.561	2.456	0	40	JEAB	
CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(Cc3csc(-c4ccco4)n3)CC2)cc1	23099202	YQFBRXUDGDWKGY-UHFFFAOYSA-N	474.608	2.453	0	40	JEAB	
COc1ccc(-c2noc(Cn3c(=O)n(C[C@@H]4CCCO4)c(=O)c4ccccc43)n2)cc1OC	23126728	VLZVTDWTPZRFSI-INIZCTEOSA-N	464.478	2.458	0	40	JEAB	
COc1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)N1CCCC1	23560813	PABGGHMLRPUMPH-NRFANRHFSA-N	491.585	2.422	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)NCCc2cccs2)cc1)N1CCN(c2ncccn2)CC1	24545410	RHJOBYVWMNABQY-UHFFFAOYSA-N	457.581	2.022	0	40	JEAB	
COc1cc2nc(CN3CCOCC3)n(CC(=O)N[C@@H]3CCCc4ccccc43)c(=O)c2cc1OC	24573537	FDQUFSYWJWNAQV-OAQYLSRUSA-N	492.576	2.440	0	40	JEAB	
Cc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCC(=O)N5)CC3)n2)cc1	25071913	GWXGSKPZLOGJRS-UHFFFAOYSA-N	467.551	2.436	0	40	JEAB	
CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CCN(CCO)C[C@@H]43)C2=O)cc1	25184904	WKASDSXNYOGNGL-BVAGGSTKSA-N	462.550	2.311	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1NC(C)=O	25579681	JDAQJSULWWORLC-GOSISDBHSA-N	475.523	2.217	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	36446996	BSRCTHKGIMDMTD-HSZRJFAPSA-N	475.549	2.412	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	57292047	YALLKSUYSRUFCL-SFHVURJKSA-N	481.615	2.401	0	40	JEAB	
CC(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)s2)C[C@@]12Cc1ccccc1C(=O)N2	57773908	WBVAVLFINDQZPH-YWZLYKJASA-N	468.000	2.272	0	40	JEAB	
Cc1cc(C(=O)N[C@@H]2CCC[C@@H](C(=O)NCc3cc(F)cc(F)c3)CC(=O)N(C)C2)nn1C	96113350	BKJBFQMOUUNXHC-VQIMIIECSA-N	461.513	2.070	0	40	JEAB	biogenic,in-vitro
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccc(Cl)cc1	102988021	BFZSVLKPDKITJW-KRWDZBQOSA-N	451.907	2.118	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	103079835	XACIRPTZHLKPIE-WGXFTBGVSA-N	494.500	2.362	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222781173	ZKVVPKVLECOVLT-INIZCTEOSA-N	451.976	2.265	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224333360	IMSSBTXERYFKBJ-SFHVURJKSA-N	477.970	2.428	0	40	JEAB	
COC(=O)C1CCN(C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)CC1	225327535	CCZDADDGOVWIPA-UHFFFAOYSA-N	452.573	2.214	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1	408663649	QDNKDMDDFKWHDG-IFCUIPEHSA-N	458.511	2.241	0	40	JEAB	
O=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)C1CCN(c2ccc3nncn3n2)CC1	524272010	IHSJRKLIEYXBAQ-UHFFFAOYSA-N	482.346	2.205	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@]1(O)COc1cccc(F)c1F	585286832	JFJHCUKFLFBQIG-URXFXBBRSA-N	466.500	2.312	0	40	JEAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCn2ccnc2)CC(=O)N1	643558249	BIHGOJWEDWIYLV-FQEVSTJZSA-N	490.004	2.499	0	40	JEAB	
C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)c1c(F)cccc1F)CC2	643565354	XIKPUVLGOUQMRF-INIZCTEOSA-N	451.514	2.399	0	40	JEAB	
O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2625248	IMJQUPMLNWQZAM-UHFFFAOYSA-N	489.575	2.432	0	40	JEAB	
O=C(OCCN(CCOC(=O)c1ccncc1)S(=O)(=O)c1cccs1)c1ccncc1	3224958	RZUKWVSHFNLHJD-UHFFFAOYSA-N	461.521	2.243	0	40	JEAB	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)c1snc(C(N)=O)c1N	6074903	BZRQBDCTZUMVMN-PBHICJAKSA-N	477.562	2.241	0	40	JEAB	
COc1cccc(CN2C(=O)[C@H]3CCCN3c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1	8666767	HGRPJYYXRSNRHU-OAQYLSRUSA-N	457.552	2.232	0	40	JEAB	
COc1ccccc1OCCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccccc21	8843689	UWBZQXUAZDNWMJ-JOCHJYFZSA-N	454.508	2.276	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)cc1	8884486	OBFPEPXRUQRDFX-NRFANRHFSA-N	474.311	2.319	0	40	JEAB	
CN(CCOc1ccccc1F)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	8939095	AXBUOKAIZAALPN-UHFFFAOYSA-N	475.586	2.158	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)cc2)C[C@@H](C)O1	9222543	QEXYXJMWKNDCBK-HZPDHXFCSA-N	484.571	2.426	0	40	JEAB	
Cc1cc(OCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c2c(C)cc(=O)oc2c1	9410167	QKKJPUJSOJGQAA-JOCHJYFZSA-N	478.501	2.299	0	40	JEAB	
CCCn1c(N)c(N(CCOC)C(=O)CSc2cc(C)c3cccc(C)c3n2)c(=O)[nH]c1=O	9508627	BNDSZPFBFQZTLC-UHFFFAOYSA-N	471.583	2.466	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1	9957717	YCQQYFAVYGWSIZ-LLVKDONJSA-N	471.894	2.286	0	40	JEAB	
CC(=O)N1CCN(C(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)CC1	10166181	XBEZHCSDRPCNFS-UHFFFAOYSA-N	454.474	2.178	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]nc3-c3ccc(F)cc3)CC2)cc1OC	10432210	QIXLVYCTLOUYNV-UHFFFAOYSA-N	474.514	2.380	0	40	JEAB	
Cc1c(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	12892074	SXPCDPOSDZZPEX-VQTJNVASSA-N	467.499	2.331	0	40	JEAB	biogenic
C[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	12904668	ZBBQYAGNLDYNFZ-INIZCTEOSA-N	498.561	2.292	0	40	JEAB	
O=C(NCCCN1CCCC1=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	13013546	NKACJBILNNWSCH-UHFFFAOYSA-N	461.506	2.235	0	40	JEAB	
CCOC(=O)C1=C(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)NC(=O)N[C@H]1CC	13040701	UTQWAHQDQLBNOI-LBPRGKRZSA-N	468.486	2.261	0	40	JEAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	13503002	HHGYHKNDKODVBT-IRLDBZIGSA-N	495.642	2.209	0	40	JEAB	
COC(=O)C1CCN(C(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1	13527288	YDZNHNOMUOPGIP-UHFFFAOYSA-N	464.474	2.051	0	40	JEAB	
C[C@H](NC(=O)CSc1nnc(NCc2ccco2)s1)c1ccc(S(N)(=O)=O)cc1	14162829	RJYWKKSJESKICW-NSHDSACASA-N	453.571	2.360	0	40	JEAB	
O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	14245663	VIBGFZCLQYOXFR-AREMUKBSSA-N	494.617	2.223	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCc3ccc(OC(F)F)cc3)C2=O)cc1OC	18493077	ONJRHUIVDIFSPG-HSZRJFAPSA-N	477.464	2.431	0	40	JEAB	
CCN1CCN([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2OC)CC1	19819964	IJJYSXRPRJHJSA-FQEVSTJZSA-N	461.584	2.124	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)c(=O)n(-c2ccccc2)n1C	22560087	ITRIZTJIELPGRM-UHFFFAOYSA-N	469.295	2.482	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1	22801635	RYEZVMSCQXFPSR-QGZVFWFLSA-N	453.518	2.146	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)cc1	23019491	SPTYMIBZQRWMDT-UHFFFAOYSA-N	479.502	2.468	0	40	JEAB	
CCN(CC)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1	23172841	BGFGKHMOKRQZON-JOCHJYFZSA-N	459.612	2.390	0	40	JEAB	
COc1cc(CN(C[C@H]2CCCO2)C(=O)COc2ccc(-n3cnnn3)cc2)cc(OC)c1OC	27913021	HRZLVJCCZFNKCM-HXUWFJFHSA-N	483.525	2.275	0	40	JEAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	32999619	AAEZELBFXHIOGO-UHFFFAOYSA-N	487.550	2.077	0	40	JEAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(CC(=O)NC4CC4)CC3)c2)C1	35326370	BXRLOXPBERETPQ-IRXDYDNUSA-N	497.061	2.043	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccccc3OC(F)F)CC2)cc1	36397845	KNYFNLCQYKCYKW-UHFFFAOYSA-N	453.511	2.219	0	40	JEAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccccc3Cl)nc12	48988831	FBYDNKXJAOAYGX-HNNXBMFYSA-N	496.955	2.408	0	40	JEAB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C/c3ccc4c(c3)OCO4)C1=O)CS2	229734991	RFPSBHYZZFDAJO-UGFWFTFYSA-N	475.548	2.022	0	40	JEAB	
CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)COCC(=O)O)C[C@@H](Oc2ccccc2Cl)[C@@H]1O	257343811	ZUNBKGIIHAXRCF-GNRVTEMESA-N	480.920	2.078	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1	408628056	SFPQXHULZCTPQG-SFHVURJKSA-N	461.540	2.009	0	40	JEAB	
O=C1N[C@H]2CCCN(C(=O)c3cn4cnnc4nc3O)[C@H]2CCCCCOc2ccccc21	1848357432	GKAYCQVKRZCYPS-ROUUACIJSA-N	450.499	2.186	0	40	JEAB	
O=C(CCn1c(S)nnc1-c1cccs1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	8705682	VRKMQXXTBBEINT-UHFFFAOYSA-N	481.600	2.358	0	40	JEAB	
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O	9056571	ZHQCFLUDDFFPOY-WHEQGISXSA-N	459.934	2.426	0	40	JEAB	
O=C(c1cccs1)N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)CC1	9218901	GQGIXWRNCIVWAB-OAHLLOKOSA-N	453.611	2.195	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc2nc(N)sc2c1	9493093	JAXLYRWLCMAZSR-UHFFFAOYSA-N	490.563	2.003	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CSc2nc(C3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	9517447	RODXSPBFQNGHJB-UHFFFAOYSA-N	482.566	2.374	0	40	JEAB	
CCCCN(C(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O	9583306	OLKUKGOIOQBLQI-UHFFFAOYSA-N	496.568	2.321	0	40	JEAB	
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	9866197	YGBPMSLEQUQWHC-UHFFFAOYSA-N	450.499	2.280	0	40	JEAB	
CCc1cc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)sc1C	10708184	VZDYPPNOUVHFPL-UHFFFAOYSA-N	477.631	2.468	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cccs4)C3)CC2)cc1	12975981	ADMKQRLQSUFSEJ-GOSISDBHSA-N	461.609	2.442	0	40	JEAB	
COCCn1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1	13033970	XEXBPSRKKGORHV-UHFFFAOYSA-N	454.531	2.267	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C)c3ccccc3C)CC2)cc1	13070285	SZIXKCLONLOYCM-IBGZPJMESA-N	473.595	2.355	0	40	JEAB	
Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)CSc1nnc2n(Cc3ccc(F)cc3)c3ccccc3n12	13084107	NEPGMWSZSMVWOU-UHFFFAOYSA-N	479.497	2.287	0	40	JEAB	
COc1cc2c(cc1OC)[C@@H](c1cc3cc(OC)c(OC)cc3[nH]c1=O)N(S(C)(=O)=O)CC2	13086031	KZKLAJSSXVHXHM-QFIPXVFZSA-N	474.535	2.470	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)S(C)(=O)=O)cc1Cl	13682017	AEXDQUCVGLTMDZ-GFCCVEGCSA-N	466.947	2.332	0	40	JEAB	
CN(C)[C@@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1cccc(F)c1	14072518	TYQRSECHORADKR-NRFANRHFSA-N	475.590	2.314	0	40	JEAB	
CC(C)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	14250430	VCHJMEUZLVWBTQ-UHFFFAOYSA-N	460.552	2.493	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)c1	14411912	LUZXFCATYWCTEY-UHFFFAOYSA-N	454.888	2.318	0	40	JEAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16011464	UCWNZINQGKHXGV-FAODYONGSA-N	487.343	2.180	0	40	JEAB	
Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)ncc1S(=O)(=O)c1cccs1	16842487	DUQLZNGRMSIRAF-UHFFFAOYSA-N	450.523	2.413	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)CC1	23967610	QTHAAHKJRYVJEL-XMMPIXPASA-N	497.577	2.176	0	40	JEAB	
Cn1ncc2c(N3CCN(CC(=O)Nc4ccccc4C(=O)NCCc4ccccc4)CC3)ncnc21	32899571	XCHJTDPNTOBYJM-UHFFFAOYSA-N	498.591	2.097	0	40	JEAB	
COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	35681211	VDXXTTXHOQPKHY-KPKJPENVSA-N	474.608	2.158	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2nnnn2Cc2cccs2)CC1	36383199	LZSHTVFPKQRTOQ-UHFFFAOYSA-N	485.639	2.275	0	40	JEAB	
CCCOc1c[nH]c(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1=O	40917261	DXMZEMWEDCPBNA-DHDCSXOGSA-N	479.274	2.169	0	40	JEAB	
Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1S(=O)(=O)N1CCN(C)CC1	44919611	OJHNICXTJSXBDI-UHFFFAOYSA-N	453.568	2.428	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cn3nc(-c4ccco4)ccc3=O)cc2)nc(C)n1	56900985	XEXZREFXFCKXKN-UHFFFAOYSA-N	480.506	2.350	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1	57414591	VWLHDVLHSADLQS-HSZRJFAPSA-N	450.539	2.294	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(N)=O)cc3)CC2)cc1C	222580005	BYZWHEZTLMHGDC-UHFFFAOYSA-N	459.568	2.461	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1F	223609258	DAFJUPVYRYFBFJ-UHFFFAOYSA-N	477.558	2.445	0	40	JEAB	
O=C(Nc1nnc(S(=O)(=O)NCc2cccc(N3CCCC3=O)c2)s1)c1ccccc1	223865339	CLBVHFGIYCIBLV-UHFFFAOYSA-N	457.537	2.396	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)c1	224765519	JIXHSOGOCJVASL-UHFFFAOYSA-N	461.584	2.382	0	40	JEAB	
COc1ccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225671792	QRJYSQRMVZGGDL-SFHVURJKSA-N	491.610	2.412	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	245230146	MLZOYLOGDLFLQP-UPUUWEMXSA-N	468.506	2.484	0	40	JEAB	
O=C(NC1CC1)c1cccc(S(=O)(=O)NCC2(c3ccc4c(c3)OCO4)CCOCC2)c1	516361315	UOBSBUCNWUMVNV-UHFFFAOYSA-N	458.536	2.334	0	40	JEAB	
O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	2644115	AMTWRSFAGVLAAY-UHFFFAOYSA-N	496.471	2.019	0	40	JEAB	
COc1cc(Cl)c(C)cc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O	3303653	ZKLIUHJGSYMZEA-IBGZPJMESA-N	477.970	2.295	0	40	JEAB	
C[C@@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NC[C@@H]1CCCO1	9363063	HNGFMCBVVYIERR-RISCZKNCSA-N	456.366	2.109	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2Cl)cc1	9444298	WYAZOBVVBRVGQJ-UHFFFAOYSA-N	451.932	2.454	0	40	JEAB	
COc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3c(c2=O)SCC3)cc1OC	9603110	IEYZBBPOOXBBCW-AWEZNQCLSA-N	463.581	2.285	0	40	JEAB	
CCCn1c(O)nnc1SCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1	10438664	RFGVIJLKAAKFJF-UHFFFAOYSA-N	486.520	2.288	0	40	JEAB	
C[C@H](OC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12984327	SOZQOKUOKYTKSP-IRXDYDNUSA-N	477.583	2.132	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N3)C1	19821453	GSHSESHSEQHMTA-IUODEOHRSA-N	473.917	2.267	0	40	JEAB	
O=C(NCc1ccc(-n2ccnc2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	20460449	SKPJRZKHPYGSJK-UHFFFAOYSA-N	460.943	2.477	0	40	JEAB	
O=C(NC1CC1)c1ccc(CN(C(=O)C2CCN(c3ccc4nncn4n3)CC2)C2CC2)cc1	30876348	JWZHKVALHDSPKY-UHFFFAOYSA-N	459.554	2.424	0	40	JEAB	
O=C([C@@H]1CCCN1C(=O)c1ccccc1O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	32913597	GXWMIYPFKPLERV-QHCPKHFHSA-N	497.617	2.409	0	40	JEAB	
COc1cc(NC(=O)c2ccc3c(c2)S(=O)(=O)N(C)C3=O)c(C(=O)N2CCCCC2)cc1OC	40155451	KEIFQTRTIHGYLZ-UHFFFAOYSA-N	487.534	2.357	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C[C@@H]3CCCO3)C[C@@H]3CCCO3)cc2c1	57607976	JJVPKXUHQKUODZ-SFTDATJTSA-N	468.558	2.274	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1	67285962	OHFFHZYFNLEVMX-LJQANCHMSA-N	451.470	2.411	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222993419	FCOGXONJNHEQDP-LJQANCHMSA-N	475.567	2.043	0	40	JEAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1	223042481	MJOBAMXFKCBJPM-INIZCTEOSA-N	487.578	2.172	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223174588	KXFVCRJZZODPSF-QGZVFWFLSA-N	463.943	2.038	0	40	JEAB	
COc1cccc(OCCNC(=O)C2=C(C)c3cc(OC)c(OC)cc3N(C)S2(=O)=O)c1	224580903	VSVJMQHBFWBAGO-UHFFFAOYSA-N	462.524	2.418	0	40	JEAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225065187	RQINAAUNISNMTF-IBGZPJMESA-N	492.617	2.425	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1	408657936	KESKLSDPASYLPA-MRXNPFEDSA-N	470.478	2.415	0	40	JEAB	
Cn1nccc1CCC(=O)N1CCO[C@](COc2ccccc2)(CC(=O)N2CCCCC2)C1	585282883	BJNDDLXORPUXKU-RUZDIDTESA-N	454.571	2.432	0	40	JEAB	
CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(C3CCCCC3)C[C@H]21	1534612587	IUCSIRJXJHRMCA-ZDXQCDESSA-N	486.638	2.098	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC[C@H](c3nnc(S)n3-c3cnn(Cc4ccccc4)c3)C2)cn1	2809758	ULPMSKXXKGTFLL-KRWDZBQOSA-N	484.611	2.103	0	40	JEAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCc1ccco1	3289557	CKOGPMIECZQBAZ-UHFFFAOYSA-N	472.475	2.325	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(Cl)cn1	3407735	JNSUGBLQIHMMHQ-UHFFFAOYSA-N	495.941	2.089	0	40	JEAB	
CC(C)Cn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nnc1-c1ccco1	3450936	HSJIJZGFXDFXOZ-UHFFFAOYSA-N	460.560	2.268	0	40	JEAB	
CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2[C@@H]1CCS(=O)(=O)C1	8917220	XHMTUXUAVQGRIQ-BZQUYTCOSA-N	478.526	2.436	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1	9056595	XTPMWSCPHHIOTA-UHFFFAOYSA-N	456.524	2.315	0	40	JEAB	
CCOc1ccc(CCNC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1OCC	9092724	GCXYDQWYBLNXMM-RUZDIDTESA-N	483.521	2.339	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O	9386826	ZRQSMWZEEIUZSE-SANMLTNESA-N	483.613	2.076	0	40	JEAB	
C[C@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C(N)=O)c2C1	9446332	LZGWYGWMCSMOCV-ZDUSSCGKSA-N	463.581	2.245	0	40	JEAB	
Cn1c(CCC(=O)NCCc2ccccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9672276	YFCLDMJYZUETKA-UHFFFAOYSA-N	474.558	2.025	0	40	JEAB	
Cc1ccc(NC(=O)CSCC(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1	9742664	QUSCZEULHFZFLE-HXUWFJFHSA-N	490.603	2.430	0	40	JEAB	
Cc1cc(NC(=O)CSCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)no1	10215729	LPJWWIZZGBTLPN-UHFFFAOYSA-N	460.512	2.261	0	40	JEAB	
COC(=O)C1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)CC1	10542090	PLAKVUOUIXONCO-UHFFFAOYSA-N	464.515	2.441	0	40	JEAB	
Cc1nnc(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1-c1ccccc1	12521796	CDLMUDFGNHZXRN-OAQYLSRUSA-N	479.562	2.179	0	40	JEAB	
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1ccc(OC)cc1	12530268	YGUAYIVQENVXNC-NRFANRHFSA-N	471.535	2.237	0	40	JEAB	biogenic,in-vitro
COc1cc(CCNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1OC(F)F	12736272	QCTFEJVVJFBRIO-CYBMUJFWSA-N	485.509	2.281	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)/C=C/c2ccc(C(N)=O)cc2)c(=O)[nH]c1=O	12790308	XBIUKGVEPPXWQW-SDNWHVSQSA-N	491.548	2.273	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1	13127723	SJUCLLBWPYDSRD-UHFFFAOYSA-N	456.503	2.396	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCC5)CC2)cc1	13135098	DQZHZUYHBMQZKZ-UHFFFAOYSA-N	472.592	2.182	0	40	JEAB	
CCOc1ccc(N2C(=O)C[C@H](N(O)[C@H]3CC(=O)N(c4ccc(OCC)cc4)C3=O)C2=O)cc1	13751607	HBVUCCALHQESNX-PMACEKPBSA-N	467.478	2.139	0	40	JEAB	
COc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1	14604675	NVICBMZPJCLVMI-IYBDPMFKSA-N	470.551	2.456	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1	15726411	VWVXKUOJPFFWJC-UHFFFAOYSA-N	458.492	2.383	0	40	JEAB	
CCOC(=O)C1=C(CNc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)NC(=O)N[C@H]1C	24992437	KJMVMKXSNCPUPP-HNNXBMFYSA-N	480.587	2.190	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)CC1	35306412	BDKGKQDGTYHIKZ-IBGZPJMESA-N	464.588	2.078	0	40	JEAB	
CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCN(CC(=O)NC4CC4)CC3)cc2)cc1	36387037	SHYZFKKSMAHDTF-UHFFFAOYSA-N	459.568	2.463	0	40	JEAB	
CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccc(CN3CCOCC3)cc2)ccc1Br	40012981	WCDYEIOTZQYDIU-UHFFFAOYSA-N	496.427	2.462	0	40	JEAB	
CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC(=O)N2CCCC2)cn3C2CC2)CC1	51364296	OQUAGVPIBVOQEA-UHFFFAOYSA-N	470.545	2.397	0	40	JEAB	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCN(C(=O)c2ccc[nH]c2=O)CC1)c1ccccc1	58105955	YSEKFTDEFFEGLW-HSZRJFAPSA-N	472.545	2.091	0	40	JEAB	
CCOCCN(C[C@@H](C)C(=O)OC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)s2)C1	58314651	VRSYAKITMFQMFH-NVXWUHKLSA-N	460.618	2.131	0	40	JEAB	
CN(C)Cc1nc(C2(NC(=O)Cn3c(CS(C)(=O)=O)nc4ccccc43)CCCCCC2)no1	72273171	SOOYFOAFHOFBPM-UHFFFAOYSA-N	488.614	2.391	0	40	JEAB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100568470	GTKSQXWEKXVIIJ-CQKSWIPLSA-N	457.530	2.018	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)c1	143294717	SVURXXOPQOXUCK-UHFFFAOYSA-N	461.540	2.345	0	40	JEAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N(C)C)cc2C)cc(OC)c1OC	222812989	QPHKIZUKDPMKFC-UHFFFAOYSA-N	466.556	2.309	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCc1ccc(CN2CCCC2)cc1	224507621	SAGHGCJIPDQOMJ-UHFFFAOYSA-N	470.639	2.457	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1	226085809	OAMQICXBUJBTNL-UHFFFAOYSA-N	456.524	2.451	0	40	JEAB	
COc1cccc(Nc2ncccc2C(=O)N2CCN(C)C[C@](O)(Cn3ccnc3C)C2)c1	257239981	HRQDXHPFSGAIIY-DEOSSOPVSA-N	450.543	2.158	0	40	JEAB	
O=C1NCCN1CCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1	585273604	PTHYCHXYKYIOGX-XMMPIXPASA-N	475.973	2.386	0	40	JEAB	
COCc1nc([C@@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)c2ccccc2)n[nH]1	1547139440	QBTBNUSXYBONEH-FQEVSTJZSA-N	468.510	2.262	0	40	JEAB	biogenic
CCOC(=O)Cn1nnnc1CN(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O	927889	ZXEKDDIIILLGRK-UHFFFAOYSA-N	476.537	2.331	0	40	JEAB	
COc1ccc(OCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	4162256	CWCYUZYLPIMLPL-UHFFFAOYSA-N	462.524	2.431	0	40	JEAB	
CCOC(=O)[C@H](N)Cc1cc(I)c(O)c(I)c1	4744407	SQXBQMHYZIZTER-SECBINFHSA-N	461.037	2.034	0	40	JEAB	
CCOC(=O)CNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	6546808	OHOIGAGFCBSWOI-LJQANCHMSA-N	499.549	2.101	0	40	JEAB	
COc1cc(C(=O)N2CCN(C(=O)[C@@H](Cc3cc(C)ccc3C)NC(C)=O)CC2)cc(OC)c1OC	6551718	NDRCVUONWHZQCH-JOCHJYFZSA-N	497.592	2.361	0	40	JEAB	
COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc(OC)c1OC	9303121	KNGYVBNBOMDQDL-UHFFFAOYSA-N	476.511	2.288	0	40	JEAB	
C[C@@H]1CCc2sc3c(c2C1)-c1ncnn1-c1nnc(SCC(=O)NC[C@@H]2CCCO2)n1-3	9307401	KDEDPWIBKQWIFJ-NEPJUHHUSA-N	457.585	2.402	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1	9794188	IEAJEUBSWFJSMR-UHFFFAOYSA-N	458.569	2.486	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	10063102	MUDFMQQTLUGCIY-LJQANCHMSA-N	479.537	2.232	0	40	JEAB	
CCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(C(=O)OC)Nc3nnnn32)cc1	10232260	VXMAUBHTKGQFCU-SFHVURJKSA-N	450.411	2.305	0	40	JEAB	
COc1ccccc1NC(=O)CSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C	11758311	PYLHNVJBFIDLSJ-UHFFFAOYSA-N	469.548	2.495	0	40	JEAB	
CC(=O)Nc1c(C)cccc1C(=O)O[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	11946361	BVDKUIRLDVZXNV-KRWDZBQOSA-N	473.551	2.032	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	12647920	NBEFFBZNRTVOGU-UHFFFAOYSA-N	474.535	2.025	0	40	JEAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)CC1	12788363	IKRZBTXNGVHMEC-QGZVFWFLSA-N	462.037	2.122	0	40	JEAB	
CS(=O)(=O)N1CCc2cc(C(=O)NCC(=O)Nc3ccccc3Br)ccc21	12926173	AEKZUHLGHXYAIJ-UHFFFAOYSA-N	452.330	2.140	0	40	JEAB	
COCCn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13510383	XYZXXRKBUJHUOR-UHFFFAOYSA-N	478.509	2.101	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	13766211	KGZOWEPNTFKZNR-PZDOZLBDSA-N	480.542	2.434	0	40	JEAB	
Cc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(F)cc5F)CC4)ncnc32)cc1	15884128	MXWLIVRIJZBAEV-UHFFFAOYSA-N	471.493	2.308	0	40	JEAB	
O=C(NCCN1CCCCC1)NC[C@@H]1CCC[C@@H](CNC(=O)NCCN2CCCCC2)C1	16138041	VTWJDHBBYZPMHS-FGZHOGPDSA-N	450.672	2.363	0	40	JEAB	
COc1cn(CC(=O)Nc2cccc(C)c2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	17135378	JFFMNRSGOXCECR-UHFFFAOYSA-N	464.522	2.355	0	40	JEAB	
Cc1nn(CC(C)C)c(C)c1CCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	18151761	FJMIJQXYVVXFOH-UHFFFAOYSA-N	462.616	2.426	0	40	JEAB	
O=C(NC[C@H](c1ccc(Cl)cc1)N1CCOCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1	19819091	QJJOBOQUAAPUMR-HXUWFJFHSA-N	477.970	2.210	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	20049659	OYNGHMASUYRHKI-UHFFFAOYSA-N	483.612	2.403	0	40	JEAB	
O=C(NCc1ccc(F)cc1)c1nnc(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)s1	23145881	WHPDJFVSVISKQQ-HXUWFJFHSA-N	497.552	2.091	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23908251	VJPLVJWUYQWLOH-UHFFFAOYSA-N	452.540	2.136	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCN(S(C)(=O)=O)c2ccccc2O1	30943129	ASCOAKYTXGVQCY-KRWDZBQOSA-N	464.496	2.046	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2c2c(C)nn(-c3ccccc3)c2C)cc1OC	32738645	KMCGPMUEXCOCNZ-JOCHJYFZSA-N	470.551	2.368	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1	36611295	ZJAZNLKEDYBZKW-JTSKRJEESA-N	489.569	2.288	0	40	JEAB	
O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCCN(CC(F)(F)F)CC1	40088264	IIVQXFJNIQQMIZ-UHFFFAOYSA-N	479.429	2.456	0	40	JEAB	
Cc1cc2nc(COc3ccc(NC(=O)CN4C(=O)c5ccccc5C4=O)cc3)cc(=O)n2o1	41085660	ZJGCGFASXDXEDD-UHFFFAOYSA-N	458.430	2.410	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	53517440	MFNPAVCNRYNRBZ-INIZCTEOSA-N	479.562	2.343	0	40	JEAB	
O=C(NCc1ccccn1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945538	RLWBYVYMKRSWJW-OAQYLSRUSA-N	451.502	2.110	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCC(O)CC1)OCO3	57595076	XHPBXDFBUGRBLK-OAQYLSRUSA-N	452.515	2.295	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1	67689596	NBSSXUVQRXOTFG-XMMPIXPASA-N	494.548	2.023	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1	102689055	CYYNJIBXVIZSDQ-PMACEKPBSA-N	459.568	2.387	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1	102697850	HQOWHVVVJRRTNY-BGYRXZFFSA-N	453.520	2.401	0	40	JEAB	
COCCNC(=O)Cn1cc(/C=C2/C(=O)N(C)C(=S)N2C)c2cc(Br)ccc21	111672140	AEJSYBYHFACLFI-PXNMLYILSA-N	465.373	2.196	0	40	JEAB	
CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222827240	MZZDHHOFHGQFOA-HXUWFJFHSA-N	487.578	2.172	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223030638	CQWPEMDNKQBVPZ-HXUWFJFHSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224261350	PNLMUAJRUYWRNZ-HXUWFJFHSA-N	471.579	2.473	0	40	JEAB	
CC[C@@H](Oc1ccccc1F)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224480024	MIDUINHHGNOOAR-HXUWFJFHSA-N	466.531	2.199	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1cccc(Cl)c1	224714007	YYNCXRDKLHZCMD-UHFFFAOYSA-N	451.976	2.255	0	40	JEAB	
COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccc(C)o2)C(=O)[C@@H]2C[C@@H](O)CN23)c2ccccc12	225396813	BVVWVRYDWSTQOL-XXBNENTESA-N	475.545	2.308	0	40	JEAB	biogenic,in-vitro
CN1CCC(N(C)CC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(C(N)=O)c2)CC1	257299338	RPPWCIUQHNDPHJ-QHCPKHFHSA-N	493.656	2.388	0	40	JEAB	
O=C(NC[C@]1(O)CCN(c2ccnc3ccncc23)C1)c1ccc(OCCN2CCCC2=O)cc1	257343074	ZRJVQMAEUYNKEZ-AREMUKBSSA-N	475.549	2.002	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2	260752580	GXILJWDBFVHAHX-OAHLLOKOSA-N	495.985	2.388	0	40	JEAB	
Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1C	408614283	AMLAGXYUCIMDQJ-FQEVSTJZSA-N	464.566	2.357	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2)CC1=O	408660740	VEWDDVMKGOIZBZ-CYBMUJFWSA-N	490.310	2.133	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1cccc(OC)c1	409109522	GPRVZTRIUKXTGI-SADKCHQCSA-N	489.553	2.438	0	40	JEAB	
CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1	2625225	UNCLEWOAFZSPIQ-QFIPXVFZSA-N	458.540	2.037	0	40	JEAB	
CCOC(=O)c1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)n2C	2717267	DHKACVAPMRWIFK-GHVJWSGMSA-N	489.575	2.179	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N3CCc4ccccc4C3)nc(C3CC3)nc21	3386352	MSJPUVVCWIZZJO-UHFFFAOYSA-N	465.579	2.455	0	40	JEAB	
Cc1cc(C)nc(SCCCn2c(N3C[C@H](C)C[C@@H](C)C3)nc3c2c(=O)[nH]c(=O)n3C)n1	9001515	MIFPOSOLRZFIOM-ZIAGYGMSSA-N	457.604	2.495	0	40	JEAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)OCc1ccccc1	9410575	MVWRPVRKESNRJK-ZWKOTPCHSA-N	474.560	2.276	0	40	JEAB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O	9451211	XSFIVXHIGAKBBE-FXAWDEMLSA-N	462.506	2.319	0	40	JEAB	
C[C@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1	9519167	OMYVYLXPFNLVNQ-KRWDZBQOSA-N	465.554	2.429	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCc2ccccc2)c(C)c1	9576986	DVBDGDFVVAGGLW-JOCHJYFZSA-N	487.622	2.214	0	40	JEAB	
Cc1ccc(N2C[C@H](C(=O)N3CCN(c4ncnc5c4nnn5Cc4ccccc4)CC3)CC2=O)cc1	9851832	XLUAEYKCGHYAFT-OAQYLSRUSA-N	496.575	2.280	0	40	JEAB	
COc1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(Cc3cccc(OC)c3OC)C2=O)cc1OC	13779314	CKKTWCJRWLIPSW-OAQYLSRUSA-N	497.426	2.461	0	40	JEAB	
CCN(CC)C[C@@H]1C(=O)N(CN(CC)CC)[C@@H]2[C@H]1N(CN(CC)CC)C(=O)N2CN(CC)CC	18996900	PYZYMZQFTZNASK-VABKMULXSA-N	481.730	2.117	0	40	JEAB	
COc1cccc(O[C@H](C)C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c1	20048519	DALILVSSROKTNF-OAHLLOKOSA-N	450.513	2.131	0	40	JEAB	
C[C@H](NC(=O)CN(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C)c1ccc2c(c1)OCCO2	24832261	AWULUYARHQGFSC-SJORKVTESA-N	466.538	2.331	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CN1Cc1ccco1	28408427	GIKRGAVEVQTGEX-HNNXBMFYSA-N	485.484	2.180	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2O[C@H](CCN3CCN(c4ccccc4)CC3)CC[C@@H]2O)cc1	30879365	JYNGATSAQDQKKA-SDHOMARFSA-N	453.583	2.432	0	40	JEAB	biogenic,in-vitro
CCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C(=O)OCC)c1C	33749671	KBMYLICXNSMNJP-UHFFFAOYSA-N	451.501	2.213	0	40	JEAB	
CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	34872888	IZCWROCTELIIEL-KRWDZBQOSA-N	470.016	2.024	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCC[C@@H]2CCCC[C@H]21	35380318	BBMOHIJGTCNKCI-PZJWPPBQSA-N	477.627	2.335	0	40	JEAB	
O=C(O)c1ccccc1C(=O)OCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	36627587	ZPHGISQLIFZLTQ-UHFFFAOYSA-N	452.916	2.202	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1	100774332	XBVKXEYXICWOSC-GJGATLCTSA-N	499.605	2.283	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Cl)c1OCC(=O)O	205853366	HAQZZXMMHSUKOV-RIYZIHGNSA-N	454.888	2.471	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222601989	IKYINAYNNBICJF-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223565467	LCNKWFKXBKJTRS-SFHVURJKSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223674883	ZOASVHHENMUCGI-SFHVURJKSA-N	471.579	2.473	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225194934	SPNFRFPKGFZCKR-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1	225823496	HHRMVZYVCSWCHP-UHFFFAOYSA-N	490.519	2.473	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2O1	226076964	QERSFUKFXQSODE-UTKZUKDTSA-N	458.536	2.363	0	40	JEAB	
NC(=O)C1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1	409004960	GNYHLPNLSRRFSU-UHFFFAOYSA-N	463.987	2.297	0	40	JEAB	
Cc1ncoc1C(=O)N1CCC2(CCCCOc3ccccc3C(=O)NCCNC2=O)CC1	1848354606	WKCMICRZCFKJDN-UHFFFAOYSA-N	454.527	2.314	0	40	JEAB	
CCn1ncc(S(=O)(=O)N2CC[C@H]3NC(=O)COc4ccccc4CC=CC[C@H]3C2)c1C	2037818644	CQQHZYNSEBUUGI-VQTJNVASSA-N	458.584	2.288	0	40	JEAB	
COc1ccc(CNC(=O)CN(C[C@@H]2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1	8994777	AGLNXJDHVGHLTN-FQEVSTJZSA-N	454.527	2.133	0	40	JEAB	
COc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(CN2C(=O)c3ccccc3C2=O)c1OC	9254480	BWBZLNGHZRXLCA-UHFFFAOYSA-N	495.513	2.400	0	40	JEAB	
CC(C)N(C(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)C	9539770	BMQUGDJVRHIWPD-QUCCMNQESA-N	468.616	2.297	0	40	JEAB	
C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9550158	UKWYDZWSFQQZKO-MHECFPHRSA-N	481.530	2.420	0	40	JEAB	
COC(=O)c1cc(NC(=O)COC(=O)CSCc2c(C)noc2C)cc(C(=O)OC)c1	9633965	LNAXSCJAUWYMTM-UHFFFAOYSA-N	450.469	2.280	0	40	JEAB	
NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(O)=N3)CC1	12323329	SOWZNUBYYYBPFV-ZDUSSCGKSA-N	479.324	2.492	0	40	JEAB	
CNC(=O)[C@H]1CN(CC(=O)Nc2ccccc2I)c2ccccc2O1	12554552	DUOFRCXRHBCAOG-MRXNPFEDSA-N	451.264	2.243	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(OC)c3)CC2)cc1	13062842	GTQCAEPNCUTTIM-KRWDZBQOSA-N	475.567	2.205	0	40	JEAB	
CCn1cc2c(n1)c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1cc(OC)c(OC)c(OC)c1	13359392	VTCIMGQTZZNAKJ-UHFFFAOYSA-N	493.520	2.092	0	40	JEAB	
CC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1OC	13502866	GUQVYWYJHBFDMZ-UYAOXDASSA-N	489.594	2.081	0	40	JEAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1	14849996	XMSBHAUDFWXBEX-UHFFFAOYSA-N	457.577	2.410	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc1OC	15894265	YZYGCHOQBUCODP-VJUOEERUSA-N	478.501	2.078	0	40	JEAB	biogenic
O=C(NCCn1ncc2c(N3CCCCC3)ncnc21)c1ccc(S(=O)(=O)N2CCCC2)cc1	17155479	QZBDAYUVTCUXRN-UHFFFAOYSA-N	483.598	2.031	0	40	JEAB	
CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	20768719	IDHNLSBUYKMLAG-UHFFFAOYSA-N	495.623	2.098	0	40	JEAB	
CCC[C@H](CNC(=O)CN1CCN(CC(=O)NCCOC)CC1)c1ccc(Cl)cc1Cl	22847558	WUUFVNKOLMMECU-QGZVFWFLSA-N	473.445	2.374	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccc(-n2cnnn2)cc1	23191182	MSNMVINTCVDMQI-UHFFFAOYSA-N	470.555	2.417	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NC2CCN(CC(=O)N3CCCC3)CC2)cc1	32934770	IAFRBWJDQSAZAP-UHFFFAOYSA-N	490.670	2.456	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2N)cc1F	32957285	DRBOORMHOHTFRD-UHFFFAOYSA-N	464.548	2.088	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC[C@@H]2C(=O)NCc2ccco2)NC(=O)N[C@H]1c1ccccc1	36393887	QXXCIJHFCLBOQV-CTNGQTDRSA-N	452.511	2.232	0	40	JEAB	
CCN1CCN(c2nc3ncn(CC(=O)N[C@@H](C)CCc4ccccc4)c(=O)c3s2)CC1	67225930	YPCXOTMUZFZNJU-KRWDZBQOSA-N	454.600	2.132	0	40	JEAB	
COC(=O)[C@@]12CC=C(C)[C@@]3(C[C@H](c4ccoc4)OC3=O)[C@H]1CC[C@@H](OC(C)=O)[C@@]2(O)C(=O)OC	253388353	NOSUBWMAOPEEBW-LYJNJYQTSA-N	476.478	2.009	0	40	JEAB	biogenic,in-vitro
CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@@H](Cc2ccc3nccn3n2)C1	257203024	AOIMOSORWPMVNR-KRWDZBQOSA-N	453.518	2.023	0	40	JEAB	
CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O	409211018	KDPQINMYLCDSCT-GYZOOYGHSA-N	462.524	2.302	0	40	JEAB	
O=S1(=O)C[C@@H](O)[C@@H](N(c2cccc(O)c2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	575422714	CCFPULGJENLFDV-JKSUJKDBSA-N	452.337	2.052	0	40	JEAB	
O=C(C[C@@H]1C[C@H]2O[C@H](CNC(=O)Nc3ccc(F)cc3)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1	604382004	YMOLMUSFVCSJAD-UWRIJYQHSA-N	461.465	2.079	0	40	JEAB	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	3958736	VBWBRAIDMPRMHW-URYYLNOGSA-N	474.462	2.302	0	40	JEAB	
Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c2c1C	6410186	BDEKDWDZZFSSAU-UHFFFAOYSA-N	459.660	2.105	0	40	JEAB	
COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c(=O)c(F)cn([C@H]3CCCO3)c2=O)cc1	8750858	RKEIIKFEOYWNLY-OAQYLSRUSA-N	482.468	2.358	0	40	JEAB	
O=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)N1CCNC1=O	8803418	FENCXMNEGLMPIA-UHFFFAOYSA-N	462.491	2.139	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)O	8876570	HYEQZHORGPLPHC-KLHJMIIUSA-N	452.511	2.382	0	40	JEAB	biogenic
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CSC)C(=O)O)CC1	8918376	FGQBGZFYQOMXDI-BPUTZDHNSA-N	459.609	2.097	0	40	JEAB	biogenic
C[C@H](C(=O)Nc1cc(=O)[nH]c2nc(-c3ccc(Cl)cc3)nn12)N1C(=O)c2ccccc2C1=O	9448683	HZKHWUQBZIAADD-LLVKDONJSA-N	462.853	2.361	0	40	JEAB	
O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1ccc(OC(F)F)cc1	9779824	KFEKHLHHAADFQQ-UHFFFAOYSA-N	459.496	2.435	0	40	JEAB	
C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	9817795	CRYGYOWHMQNXKA-QGZVFWFLSA-N	471.604	2.482	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccc(C(=O)OC)cc2)cc1	10232131	QJEAIPPHRFYZFL-LJQANCHMSA-N	463.450	2.183	0	40	JEAB	
COCCNC(=O)[C@H](c1ccccc1F)N(C(=O)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2	12641114	IOVMLXIGSCGQEE-QHCPKHFHSA-N	499.539	2.493	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCCN1CCCC1=O	13624253	ONSHBBZKSCMARE-HJPURHCSSA-N	498.580	2.023	0	40	JEAB	
C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C	14242117	WRBMROQTMBCMEA-KGLIPLIRSA-N	477.514	2.188	0	40	JEAB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)n1	16752725	VKWUHCPFJGABLW-ZDUSSCGKSA-N	478.379	2.016	0	40	JEAB	
CCOC(=O)[C@](NCCc1ccc(OC)c(OC)c1)(NC(=O)c1cccnc1)C(F)(F)F	20609064	XTBRFNYNSZUPFX-FQEVSTJZSA-N	455.433	2.483	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(F)cc1	20674809	RUVRAOZXMFMSOZ-RTWAWAEBSA-N	454.502	2.363	0	40	JEAB	
CCCOc1c(Br)cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1OC	20896612	BOHZOYSBPZDBID-CYBMUJFWSA-N	478.361	2.049	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccccc3C)CC2)cc1	24772228	WKAMGVSYKWXALG-UHFFFAOYSA-N	460.552	2.149	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	30857578	KDRYOTRBNCAHED-UHFFFAOYSA-N	483.612	2.403	0	40	JEAB	
Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)no1	32879271	BCKTYPLFSPLGHZ-UHFFFAOYSA-N	460.487	2.243	0	40	JEAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1	34703025	FSJXHWKXJYGQGZ-XMHGGMMESA-N	489.575	2.412	0	40	JEAB	
CCOc1ccc(-c2ccc(=O)n(CCC(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)n2)cc1	41252761	BOPSGYAHLXRUAT-UHFFFAOYSA-N	488.544	2.139	0	40	JEAB	
O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(c2cnccn2)CC1	48355434	YCGNODNLYSZKTE-UHFFFAOYSA-N	469.899	2.015	0	40	JEAB	
CCC[C@H](NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1)C(=O)N1CCc2sccc2C1	65540586	GINUWKHCBZLXJA-KRWDZBQOSA-N	479.624	2.490	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@@H]43)n2)c(OC)c1	101272577	OEAMWEWOQHOXKL-QZTJIDSGSA-N	452.402	2.386	0	40	JEAB	
COCCCN(C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	102860363	ITWXHKNIROJWLU-KDGKYOGISA-N	496.608	2.258	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223396080	OKFWNFCAMZYDBJ-HXUWFJFHSA-N	465.547	2.154	0	40	JEAB	
CC(C)Sc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)s1	224363786	XZAPVBXIQMOCMH-UHFFFAOYSA-N	455.631	2.368	0	40	JEAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225071731	ZDUZLUANJFIEKC-ROUUACIJSA-N	471.579	2.472	0	40	JEAB	
Cc1cccc(N(CCCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)S(C)(=O)=O)c1C	225085259	DHKDCXYAHOTEBA-UHFFFAOYSA-N	493.651	2.383	0	40	JEAB	
COc1cc(CN2CCOC[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1cnnc1	585274287	IERDHIFAYPFHIL-XMMPIXPASA-N	472.517	2.147	0	40	JEAB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3[C@H]3CCS(=O)(=O)C3)C(=O)[C@]12C	1547208865	REZKQFDDPSZWCC-AMXDTQDGSA-N	458.492	2.361	0	40	JEAB	biogenic
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2cccc(Cl)c2)cc1	3348941	WZVDKUDYNIHWBF-GFCCVEGCSA-N	453.904	2.147	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccccc1Cl	3504042	BEHFPEZQWDYLGD-KRWDZBQOSA-N	451.907	2.118	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1	6878694	FLJPUOBZRJHVOF-GPMSIDNRSA-N	471.457	2.041	0	40	JEAB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O	8735423	BJNVEVUUOYPCOI-JOCHJYFZSA-N	492.504	2.101	0	40	JEAB	
O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	8754543	VNQFFXVEEBRVPF-UHFFFAOYSA-N	481.456	2.313	0	40	JEAB	
Cc1c(CCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12	9340757	LHJOSHZPGJPXJT-ZWKOTPCHSA-N	461.536	2.352	0	40	JEAB	
COCCn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(OC)ccc21	9394902	LATMIKKBHGSQLL-VZCXRCSSSA-N	450.542	2.453	0	40	JEAB	
O=C(COC(=O)Cn1nnc2ccccc21)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	9441106	NQMFUZLBMHFHRH-UHFFFAOYSA-N	491.957	2.441	0	40	JEAB	
CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)S1	9508605	OVQVIZLLYQAUGL-LJQANCHMSA-N	495.609	2.107	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1	9525910	FTFJDIGPCSEYAE-IBGZPJMESA-N	481.505	2.237	0	40	JEAB	
CCCCn1c(CSc2nnnn2-c2ccc(O)cc2)nc2cc(S(N)(=O)=O)ccc21	9670078	ZJZYNTOPZBGJRW-UHFFFAOYSA-N	459.557	2.457	0	40	JEAB	
CCn1nnc2cc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)ccc21	10856689	WYWOMJRDFOCNLY-AWEZNQCLSA-N	459.528	2.322	0	40	JEAB	
Cn1ccnc1SCCNC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	12540024	HCSNLSXZVDOQEQ-AWEZNQCLSA-N	458.993	2.053	0	40	JEAB	
COCCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1cccc(C)c1	13150593	OKAISKKCUYGTAY-UHFFFAOYSA-N	472.571	2.278	0	40	JEAB	
CC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1	13503162	UZHNRKJYYKOGES-TZIWHRDSSA-N	495.548	2.350	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4cc(OC)ccc4c3)C2=O)CC1	13930269	JDLSOVJTQGCMFB-VWLOTQADSA-N	467.522	2.417	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1C(=O)NC1CCCC1	14169802	YNOVFEIIMKFEHF-UHFFFAOYSA-N	476.624	2.366	0	40	JEAB	
CCc1ccccc1NC(=O)CNC(=O)CCNS(=O)(=O)c1ccccc1Br	17903103	AJRUOHJWUFUGDG-UHFFFAOYSA-N	468.373	2.435	0	40	JEAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12	18193458	UEFJVEXATAFHSY-ZDUSSCGKSA-N	488.393	2.381	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc(-n2ccnc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	20486196	SFEHDROBCSGANG-INIZCTEOSA-N	456.524	2.114	0	40	JEAB	
COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F)C(=O)OC	20739345	PTOCJSGJTNVROR-YJBOKZPZSA-N	497.321	2.463	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(OC)cc1	22577323	HKLXYKNDSISFSF-VXKWHMMOSA-N	466.538	2.232	0	40	JEAB	
O=C(/C=C/c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	23882536	NRIQDOKUSJEBCU-MECCDNJOSA-N	480.590	2.258	0	40	JEAB	
Cc1nc2c3ccccc3nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)n2n1	32871494	SDSDLVCNFLZUEF-UHFFFAOYSA-N	498.590	2.338	0	40	JEAB	
COC(=O)CCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	32900491	QCYQSHWKBLJPPV-UHFFFAOYSA-N	459.568	2.223	0	40	JEAB	
C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	32957362	CWLVLUCDEOQUCC-INIZCTEOSA-N	484.538	2.021	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O	33481655	AMDSLHNSOSXFTP-BIRYMOPTSA-N	488.591	2.237	0	40	JEAB	
COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Br)cc1F)C(=O)OC	36569531	WZNRUXDZHKTIQN-RHSMWYFYSA-N	483.294	2.073	0	40	JEAB	
O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)NCc1ccc2c(c1)OCO2	44839675	MPKPCOVSMVORCN-UHFFFAOYSA-N	457.486	2.451	0	40	JEAB	
O=c1c2cnc(N3CCN(c4ccccc4F)CC3)nc2nc(O)n1-c1ccc2c(c1)OCO2	67262795	QHHKRZXMZSEMTK-UHFFFAOYSA-N	462.441	2.076	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223076481	JWSSCEJUPRSDBZ-NRFANRHFSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224529979	PPYQYYIYNXYUPC-JOCHJYFZSA-N	491.610	2.413	0	40	JEAB	
O=C(NCc1cc(F)cc(F)c1)[C@@H]1C[C@]2(CO1)CN(Cc1ncc(C(F)(F)F)[nH]1)CCO2	2056226056	JAKDKZXNKWWPCZ-HNAYVOBHSA-N	460.403	2.383	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F	3317692	GFAWDURVCJRASA-UHFFFAOYSA-N	464.515	2.270	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCc2ccccc21	3365660	FVJZOENMZGYYKM-MOEXGYKKSA-N	463.943	2.350	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3cccnc3)C2)cc1	3841407	QTNWWRMMAWITDV-FUHWJXTLSA-N	480.546	2.312	0	40	JEAB	biogenic,in-vitro
CCN(CC)CCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](CC(C)C)C(=O)NCc1ccccc1	6511783	LKYZNQYHIKKWJM-SFHVURJKSA-N	488.658	2.339	0	40	JEAB	
COc1ccccc1-c1nnc(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)o1	8705454	UMJVUYYMULWRJM-NRFANRHFSA-N	453.480	2.336	0	40	JEAB	
O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	8751583	QZNDXHDWPBVGET-UHFFFAOYSA-N	483.999	2.027	0	40	JEAB	
O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	8790782	XBLIIVRKXYZZPP-SYSFZUQMSA-N	467.909	2.168	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1	9441911	JEVKDNLXNRVTPC-OXQOHEQNSA-N	467.613	2.213	0	40	JEAB	
CC(=O)c1ccc(N(CC(=O)N[C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1	9466098	AYDCSAQXRQBYBA-KRWDZBQOSA-N	484.983	2.041	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccccc3)s2)cc1	9600150	NQTHHUUUKPHJTC-UHFFFAOYSA-N	491.620	2.449	0	40	JEAB	
CCOc1cc(C(=O)OCn2nnc3ccccc3c2=O)ccc1OCC(=O)N1CCCCC1	9632008	LTLWOEZTMVRWQT-UHFFFAOYSA-N	466.494	2.396	0	40	JEAB	
CCCN(C(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9638257	ICTIIMYGEPLNKK-IBGZPJMESA-N	475.549	2.272	0	40	JEAB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(C(=O)OC)Nc3nnnn32)ccc1O	10232377	LDTDEPKKTGWIKA-HXUWFJFHSA-N	481.465	2.120	0	40	JEAB	
CCN(C(=O)CCc1c(C)nc2c(c(C)nn2C)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	11374059	IEBNFWJUJLLHFZ-UHFFFAOYSA-N	489.580	2.360	0	40	JEAB	
C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	11666182	VDVHJLWOURRRAB-LJQANCHMSA-N	485.544	2.428	0	40	JEAB	
COc1cc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)ccc1OCC(=O)N1CCOCC1	12538712	CCZLWSKNFBVRFB-NRFANRHFSA-N	482.533	2.283	0	40	JEAB	
Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1	12601320	IPIISEWTKXHOFM-UHFFFAOYSA-N	453.524	2.342	0	40	JEAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)CCC2	12769518	RCPDRMXNQHPBQD-OAHLLOKOSA-N	474.535	2.185	0	40	JEAB	
C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13039962	UUROPCLGOOMCKZ-MRXNPFEDSA-N	470.551	2.152	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)C1=O	13061773	WOWKPOYJRRCQFK-QHCPKHFHSA-N	470.551	2.267	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccccc1F	13689284	VZQYNTQLRXCUMQ-UHFFFAOYSA-N	456.517	2.015	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)c(=O)[nH]c1=O	14226547	KLJUEUQYXBCUJU-UHFFFAOYSA-N	486.598	2.392	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCN2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1ccccc1	14240843	HJNMGYRGYMXBSZ-OAQYLSRUSA-N	477.473	2.087	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)N2CCCC2)cc1	14246501	CJGSAQAFPZHSDD-QFIPXVFZSA-N	491.585	2.422	0	40	JEAB	
O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1	15884103	ITOIKBJWTOXIDO-UHFFFAOYSA-N	455.931	2.375	0	40	JEAB	
CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	16025557	VUIIPJCPWZTCIA-JZBASNBKSA-N	474.561	2.446	0	40	JEAB	biogenic
Cc1cc(N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)CC2)nc(C(C)C)n1	16103147	KMVXOVAWRSCHGN-UHFFFAOYSA-N	487.626	2.200	0	40	JEAB	
O=C(COc1ccc(Br)cc1F)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	16179758	HLSQOZIIZHQCNP-UHFFFAOYSA-N	481.347	2.381	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CSc3n[nH]c(=O)n3Cc3ccccc3)ccc21	16684595	XBDUCJSGVPWHSK-UHFFFAOYSA-N	458.565	2.307	0	40	JEAB	
C[C@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccc(-n2cncn2)cc1	18159900	WBKMESAVLOTEKJ-INIZCTEOSA-N	481.582	2.214	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccccc1OC	19817983	DABNITGNWUUYKB-SFTDATJTSA-N	454.502	2.363	0	40	JEAB	
CN(c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)c1)S(C)(=O)=O	19862998	MZILEEMIVHEEQC-QGZVFWFLSA-N	483.587	2.402	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cccnc2)cc1OC	20005234	PLDAYRJWOXQOQZ-FQEVSTJZSA-N	455.536	2.305	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)cc1Cl	22248139	OEEUIXIYALCJDV-HXUWFJFHSA-N	494.013	2.352	0	40	JEAB	
CC(C)NS(=O)(=O)c1cccc(CNC(=O)CCCN(C)S(=O)(=O)c2cccs2)c1	23111753	OYOOCDAHIDGPBX-UHFFFAOYSA-N	473.642	2.152	0	40	JEAB	
COc1cc(C[C@H]2CC(CNC3(CN4CCOCC4)CCCC3)=NO2)c(OC)c2c1OCO2	23375589	RVZZNVWTXQANEG-IBGZPJMESA-N	461.559	2.355	0	40	JEAB	
NC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)CC1	26110665	KPNURQCNKLHYQP-CQSZACIVSA-N	462.399	2.259	0	40	JEAB	
Cc1ccc(N2CC[C@@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1C	58004877	IQYLKTMJJOBFIQ-IBGZPJMESA-N	475.542	2.455	0	40	JEAB	
CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4)CC3)=C2C(=O)OC)ccc1O	67285694	OMKFUWFIFKWZGS-HSZRJFAPSA-N	466.538	2.394	0	40	JEAB	
O=C(NCC1CCN(C(=O)c2ccoc2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2	77099764	VCMXIEHPZWMHPN-UHFFFAOYSA-N	464.522	2.112	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223579807	HLSCTBLBDSLSKE-GOSISDBHSA-N	489.594	2.433	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224573163	AOOWTNZPLLOQIB-CYBMUJFWSA-N	455.483	2.134	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1	225847961	QKVYVKCHKUIANP-UHFFFAOYSA-N	499.614	2.455	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260862976	TWIPMWAMQRNYRM-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
COC(=O)c1c(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)sc2c1CCC2	408623588	YEGMFVIYHNADJL-UHFFFAOYSA-N	468.553	2.445	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc(C(=O)OC)c1	408626981	YRZJDLGQCULNEF-UHFFFAOYSA-N	484.914	2.327	0	40	JEAB	
COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1O[C@@H](C)C(=O)O	409228777	FAJBIILFHNWDJW-KPENOIPVSA-N	457.414	2.218	0	40	JEAB	
COc1ccc(CC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cc1	585283746	HBXPLTOSHKHCOK-AREMUKBSSA-N	486.540	2.302	0	40	JEAB	
CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)CCCN1Cc2ccccc2C1=O	604404337	CITJEBIGPMWLEE-FQEVSTJZSA-N	451.523	2.139	0	40	JEAB	biogenic
CN1CCC2(CCCCN(C(=O)CCc3c[nH]c4ccccc34)CC[C@H](O)[C@H](O)COC2=O)CC1	643579078	SMHAYNSCTICXDO-BJKOFHAPSA-N	485.625	2.480	0	40	JEAB	
CN(C[C@H](O)CO)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2	2037949478	FTFYAIWSLQNHFB-SANMLTNESA-N	498.620	2.093	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	9059492	XACIRPTZHLKPIE-OQGNEYSTSA-N	494.500	2.362	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1C	9127860	DWYVFMQZFCXDDQ-AWEZNQCLSA-N	496.513	2.006	0	40	JEAB	
COc1ccc(C(=O)N2CCCC[C@@H]2C(N)=O)cc1S(=O)(=O)N1CCCc2ccccc21	9222448	MSMDFTOIZQEGBD-LJQANCHMSA-N	457.552	2.317	0	40	JEAB	
COc1cc(C(=O)NCC(=O)NCc2ccco2)ccc1OCC(=O)Nc1ccc(F)cc1	9314825	PFSZYHVPUCFJDP-UHFFFAOYSA-N	455.442	2.491	0	40	JEAB	
O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1F)NC1C2CC3CC(C2)CC1C3	9377601	HJJWTEVQCKLULL-KMPLBFFLSA-N	464.559	2.463	0	40	JEAB	
O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1Cl	9440338	WRLJBKRLCWXUME-UHFFFAOYSA-N	458.945	2.147	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1	9637214	USCLIVFBSQWINY-UHFFFAOYSA-N	460.508	2.299	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1ccc(OC)c(OC)c1)n2CC	9646770	DZEHEDCPBPVVON-PKNBQFBNSA-N	456.499	2.480	0	40	JEAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C1=O	9884500	PCLMQYQMSOSFSR-FQEVSTJZSA-N	450.846	2.333	0	40	JEAB	
CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1N1CCOCC1	12585010	ZUAQLVWYZCRPKZ-KRWDZBQOSA-N	459.572	2.362	0	40	JEAB	
CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)s1	12769904	MJCTXKKNFJRSBH-QHCPKHFHSA-N	495.565	2.036	0	40	JEAB	
CC(=O)Nc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1	12785836	SNRHLYXKGHFKOQ-UHFFFAOYSA-N	458.540	2.187	0	40	JEAB	
Cc1nc2ncnn2c(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1C	13085901	QPPKCQLMRHIVCT-UHFFFAOYSA-N	451.350	2.015	0	40	JEAB	
CCc1ccccc1N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1=O	13109282	JFLSUCBPFYVYCW-GOSISDBHSA-N	459.543	2.274	0	40	JEAB	
COc1ccc(CC(=O)N/N=C(\C)c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)cc1	13264477	HSECZUUEQRZFRS-LFVJCYFKSA-N	473.551	2.263	0	40	JEAB	
COc1cccc(-c2noc(COC(=O)[C@@H](C)NS(=O)(=O)c3ccc(C(C)=O)cc3)n2)c1	14094783	LHRXWNXPKGINEE-CYBMUJFWSA-N	459.480	2.358	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@H]1CC(=O)N([C@H](C)c2ccccc2)C1	14170901	AZWDBOYPYQNLTI-JRGCBEDISA-N	472.611	2.428	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)c1	15579441	SFQPYSLMEPIGPJ-SFHVURJKSA-N	484.600	2.114	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)cc1C	15884098	NMEYVGHKUKPFQM-UHFFFAOYSA-N	465.539	2.038	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	15969954	XNWKQKJBUVKJBT-YHZQYDDPSA-N	472.545	2.476	0	40	JEAB	biogenic
CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1	20676816	KDNMERQWSGSONJ-QHCPKHFHSA-N	498.027	2.380	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccccc2S(C)(=O)=O)c(=O)[nH]c1=O	21355533	GDZDMDDQGKBNRR-UHFFFAOYSA-N	470.551	2.169	0	40	JEAB	
CCN1CCN(c2nc3ncn(CC(=O)Nc4ccc(OC)c(Cl)c4)c(=O)c3s2)CC1	21886381	JMEVRLAMPWBHBT-UHFFFAOYSA-N	462.963	2.296	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1	23104992	BRBMNVFZYKOTDG-UHFFFAOYSA-N	453.520	2.324	0	40	JEAB	
C[C@@H](C(=O)Nc1cccc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c1)n1cccn1	31613587	MXCKHFBSEVRPCV-IVCQMTBJSA-N	472.505	2.415	0	40	JEAB	
CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	36296005	QGTSYVOLLFJHAH-UHFFFAOYSA-N	492.671	2.006	0	40	JEAB	
CCOc1ccccc1[C@H]1NC(=O)NC(CN2CCN(C(=O)OC(C)(C)C)CC2)=C1C(=O)OC	57415784	NZGAKUDWVUNJQP-HXUWFJFHSA-N	474.558	2.419	0	40	JEAB	
Cc1nn(C[C@@H](O)CN2CCN(c3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCc2ccccc21	68837316	PJKDOCJUXJZHFT-DEOSSOPVSA-N	495.649	2.434	0	40	JEAB	
COc1cccc(CC(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccccc3)C4)CC2)c1	97943462	YRAGBIZTGIKVRR-QFIPXVFZSA-N	461.522	2.085	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(F)cc1	102988052	YCUNOVMGKVSLPH-SFHVURJKSA-N	485.459	2.483	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1	231614327	ZHPYJZZZKXKBRN-UHYIISDYSA-N	458.559	2.423	0	40	JEAB	
NC(=O)C1CCN(CC(=O)N2CCCC[C@@H]2C2CCN(C(=O)Cc3ccccc3F)CC2)CC1	257220424	DKUWPZCSXLEIHS-HSZRJFAPSA-N	472.605	2.185	0	40	JEAB	
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	260810738	JSESLIIYSRARHS-VQIMIIECSA-N	475.567	2.397	0	40	JEAB	
CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260856005	INOZLGCEPPFLLK-QGZVFWFLSA-N	461.584	2.187	0	40	JEAB	
Cc1nc(C)n(CC(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)n1	643588825	KCMUKSCMGFXKEP-UHFFFAOYSA-N	450.499	2.075	0	40	JEAB	
COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@@H]5C)cc4)CC3)nn12	669678972	RSMYFSPOTCDHHJ-SFHVURJKSA-N	479.585	2.058	0	40	JEAB	
Cc1nnc(SCCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1	1842605	PASSSGCRHWJADT-UHFFFAOYSA-N	498.638	2.092	0	40	JEAB	
CN(C)C(=O)c1ccccc1S(=O)(=O)NC[C@H](O)COc1ccccc1C(=O)Nc1ccccc1	2207218	VBFPFANRTMZHFH-IBGZPJMESA-N	497.573	2.359	0	40	JEAB	
COc1ccc(N(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1OC	6074323	FWBQZUGDZALUKK-UHFFFAOYSA-N	470.505	2.444	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1S(=O)(=O)NCCc1ccccn1	6181963	JLGFFHHMCDFPDB-UHFFFAOYSA-N	495.557	2.357	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1	8399338	SXKVYFKUIFCBRN-UHFFFAOYSA-N	477.539	2.303	0	40	JEAB	
CCOc1ccc(CCNC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)cc1OCC	9092725	GCXYDQWYBLNXMM-VWLOTQADSA-N	483.521	2.339	0	40	JEAB	
COc1ccc2c(CC(=O)OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)coc2c1	9349107	WAYIPURTCTZORM-UHFFFAOYSA-N	476.507	2.425	0	40	JEAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12)NCc1ccc2c(c1)OCO2	9519716	LYUHJXAWYUBHKY-UHFFFAOYSA-N	497.573	2.473	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c(OC)c1	9674751	HZOFMYCUKWCKNO-QZTJIDSGSA-N	488.298	2.398	0	40	JEAB	
CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2cc(S(N)(=O)=O)ccc21	9729037	XHCTXWFREWDFFG-LBPRGKRZSA-N	462.553	2.229	0	40	JEAB	
O=C(c1ccccc1S[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	9873258	FSRGCUQDWVDYQD-QGZVFWFLSA-N	498.623	2.252	0	40	JEAB	
COc1ccc(Cl)cc1NCCN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	10108989	ACSFYISEPQWHMW-UHFFFAOYSA-N	493.955	2.432	0	40	JEAB	
COc1cc(OC)c(C2=CCN([C@H](C)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)c(OC)c1	11065539	WNFPAOZUTJHVBO-OAHLLOKOSA-N	475.567	2.476	0	40	JEAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	11614313	BSPBCXSXXRBVNN-JDCXBEBJSA-N	494.569	2.442	0	40	JEAB	
Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2ccco2)C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1	12374397	VOBVEHVDFOYOIY-HSZRJFAPSA-N	495.557	2.102	0	40	JEAB	
O=C(O[C@H]1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	12536505	FPHHDUKNIDLYQT-SFHVURJKSA-N	482.917	2.462	0	40	JEAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1S(=O)(=O)N1CCCC1	12750079	FIMDGKOAOCTTAB-HNNXBMFYSA-N	464.544	2.014	0	40	JEAB	
Cc1cccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)c1	13150952	FKHRKGHTGCBQSV-UHFFFAOYSA-N	459.499	2.355	0	40	JEAB	
CC(C)[C@@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503306	CBQNLVCRSRDIEH-KNQAVFIVSA-N	465.616	2.056	0	40	JEAB	
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1	14184275	JERXIAWSBQTJMO-OAHLLOKOSA-N	497.543	2.238	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)[C@H]1CCS(=O)(=O)C1	14244127	HYTKKUOWDCVUQG-QAPCUYQASA-N	490.578	2.196	0	40	JEAB	
CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccs1	15536729	UNUKEIMBERTKMS-QGZVFWFLSA-N	458.005	2.455	0	40	JEAB	
O=C(O)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)cc1	15675025	LSRGOYWCVMXISQ-AEFFLSMTSA-N	461.471	2.189	0	40	JEAB	biogenic,in-vitro
Cc1cccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c1	16010033	ODVQLXGKARNUNG-DOGKRZLPSA-N	466.925	2.147	0	40	JEAB	
COc1ccc(CCn2c(=O)[nH]c(O)c([C@H]3NCCc4c3[nH]c3ccc(OC)cc43)c2=O)cc1	17028537	GSRNOWMOYLBHLS-JOCHJYFZSA-N	462.506	2.219	0	40	JEAB	biogenic
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1	24609142	LTYIBOPDBHBAJY-UHFFFAOYSA-N	456.568	2.366	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@@H](C(=O)OC(C)C)[C@H]3C2=O)cc1	32594701	GQAKSUCFVQTQEH-IPYPFGDCSA-N	476.532	2.312	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)CC1	32748036	CHTPOUNWUMYHPJ-UHFFFAOYSA-N	459.515	2.103	0	40	JEAB	
CCc1c(C(=O)OCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cnc2ncnn12	32824396	VYTQCFLUQRHBOW-UHFFFAOYSA-N	462.432	2.211	0	40	JEAB	
O=C(C1CCN(CC(F)(F)F)CC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	32933208	GPNCTUFVOHBEOJ-UHFFFAOYSA-N	455.449	2.072	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccccc1)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21	36660478	MOPOFPQDFQGDOC-UHFFFAOYSA-N	499.980	2.275	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ncnc3sccc23)cc1	44273023	ASHZRJYQPJMVEP-UHFFFAOYSA-N	450.542	2.227	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223051264	MRJPNOPIVJUKRH-FQEVSTJZSA-N	471.579	2.473	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223608878	GKYMZRUCFXXTPI-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224573214	AOOWTNZPLLOQIB-ZDUSSCGKSA-N	455.483	2.134	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1	408593157	PFSSINRHXJNQGQ-UHFFFAOYSA-N	490.319	2.233	0	40	JEAB	
Cc1cc(N2CC[C@@](O)(CN(C)Cc3ccc(OCCCN4CCCC4=O)cc3)C2)ncn1	585271422	YSOCWGDFDINFAS-RUZDIDTESA-N	453.587	2.250	0	40	JEAB	
COc1ccc(NC(=O)CN2CCO[C@]3(CC=CCc4ccccc4OCCNC3=O)C2)cc1	2037885053	URMLTFOVLXHUFJ-AREMUKBSSA-N	465.550	2.402	0	40	JEAB	
COc1ccc(C)cc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(CCN2CCCCC2)c(=O)n1C	8778494	RYYMUZHUHXSRPT-SFHVURJKSA-N	466.586	2.487	0	40	JEAB	
COc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)cc1S(=O)(=O)N1CCOCC1	9222139	JOLVTXVAMYETRA-NRFANRHFSA-N	493.557	2.248	0	40	JEAB	
O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CN1Cc1ccccc1	9244869	IQZQSWYVHNCULE-UPMCQBDUSA-N	453.564	2.180	0	40	JEAB	
O=C(CCc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9284147	RDCDBYDPMVTBFQ-UHFFFAOYSA-N	459.568	2.115	0	40	JEAB	
COc1ccc(N2C(SCc3nc4ccccc4c(=O)[nH]3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9411074	HGOQCDORUKXQNC-ROUUACIJSA-N	456.549	2.207	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1	9499891	NRGZYFJLBTWXPY-UHFFFAOYSA-N	465.583	2.335	0	40	JEAB	
Nc1c(N(Cc2ccco2)C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c(=O)[nH]c(=O)n1Cc1ccccc1	9500226	QRZVGFBSDPYXSD-SFHVURJKSA-N	491.548	2.084	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)c1cccc(OC(F)F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9506796	LUAGVRINGQTIMY-UHFFFAOYSA-N	495.527	2.137	0	40	JEAB	
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9585867	ZQFVMSPQFJWZQD-OPAMFIHVSA-N	475.954	2.327	0	40	JEAB	
COc1ccc(CC(=O)Nc2nnc(Cc3ccccc3)s2)cc1S(=O)(=O)N1CCOCC1	9632283	VPDSSDNYAPVURH-UHFFFAOYSA-N	488.591	2.340	0	40	JEAB	
COc1ccc(OCCN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1	9925753	MIMYGBAZYKZUKI-QFIPXVFZSA-N	454.508	2.276	0	40	JEAB	
O=C(Cn1cnc2c(cnn2CCO)c1=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1	10188031	IXMGSALZTKPHMZ-GOSISDBHSA-N	466.498	2.164	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)ncnc32)c1	10256521	PLOZITWHONXGEJ-UHFFFAOYSA-N	485.957	2.383	0	40	JEAB	
CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1	10385995	VTCWVRSTWQOXGE-SFHVURJKSA-N	483.956	2.163	0	40	JEAB	
Cc1cc(OCC(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c2c(C)c(C)c(=O)oc2c1	11867032	VKNKODLUFKDQOI-CJAUYULYSA-N	456.539	2.367	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccc4c(c3)OCO4)n2)cc1	12480351	YZYDHTVSOQSLNZ-UHFFFAOYSA-N	476.537	2.465	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Cn1cnc2ccccc2c1=O	12775061	DVZGSJCCNWGURT-UHFFFAOYSA-N	458.540	2.464	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1OC	12868905	HVCQAKLRYOWRKI-UHFFFAOYSA-N	487.578	2.367	0	40	JEAB	
CCn1cc(C(=O)NCC(=O)NCCc2c[nH]c3cc(OC)ccc23)c(=O)c2cc3c(cc21)OCO3	12893924	FCFIBFOSGLSRQI-UHFFFAOYSA-N	490.516	2.329	0	40	JEAB	biogenic
C[C@H](NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1	13095378	HFGOCWGTJKJBLM-OALUTQOASA-N	473.595	2.420	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@H](CC(C)C)C(=O)O)CC2)C(C)C)cc1	15958014	OUCFEILZAHGNGM-RTWAWAEBSA-N	495.642	2.152	0	40	JEAB	
Cc1ccc2nc(COC(=O)c3ccc4c(=O)n(-c5ccccc5)c(=O)[nH]c4c3)cc(=O)n2c1	18407021	XKIQSWZMRJTLPF-UHFFFAOYSA-N	454.442	2.352	0	40	JEAB	
C[C@@H]1Cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N1S(C)(=O)=O	20902331	DYPVJSHLIZWWIN-MRXNPFEDSA-N	457.552	2.084	0	40	JEAB	
CC(C)OC(=O)C[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc2c1=O)c1ccccc1Cl	22311581	NMTUWHKVKNMJLM-SFHVURJKSA-N	470.913	2.348	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2nc3c(s2)CN(C)CC3)cc1	23608342	GEHJVGMCYMAGGJ-UHFFFAOYSA-N	450.586	2.373	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@@H](C(=O)NC(C)(C)C)[C@]34C=C[C@H]2O4)no1	35289985	JUJDCRSGAUEBHO-CNWDMBAZSA-N	464.522	2.500	0	40	JEAB	
Cc1cccc(N2CCN(S(=O)(=O)CC(=O)Nc3cccc(NC(=O)C4CC4)c3)CC2)c1	58333014	LUBXVTSLXMPGRE-UHFFFAOYSA-N	456.568	2.434	0	40	JEAB	
C[C@H](CNC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)N1CCN(c2ccccc2)CC1	97086688	OEJSRTJRWKKEAT-GOSISDBHSA-N	461.657	2.434	0	40	JEAB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1c1ccccc1O)[C@H]1[C@H]2C(=O)N(c4ccccc4O)C(=O)[C@@H]2[C@H]31	100568408	LCAQLWJRGUQMJA-NWJBYPNESA-N	456.454	2.071	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	100789260	UJMGULCLGOXNDO-WMZOPIPTSA-N	459.543	2.034	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1	104802402	LTZCJQGFFYPGAT-FUSAGRRXSA-N	455.536	2.052	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222781102	ZKVVPKVLECOVLT-MRXNPFEDSA-N	451.976	2.265	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1cc(C)ccc1C	224047533	OBFBQDODQYPEAU-UHFFFAOYSA-N	476.595	2.461	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccc(OC)c3)no2)cc1	224324196	ITQMRNQCRZMNSE-UHFFFAOYSA-N	460.512	2.033	0	40	JEAB	
CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(C(=O)COCC(=O)O)CC[C@H]3O[C@@H]21	257243717	IIGAHVYXCLDFRI-UYCVCSCRSA-N	476.570	2.194	0	40	JEAB	
COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1Cl	409238081	KFUMHVVCYDBVKT-UHFFFAOYSA-N	454.932	2.411	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1	8755680	OMHTYCDYAQZFTF-LAUBAEHRSA-N	482.562	2.292	0	40	JEAB	
CCOc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3cc4c(cc3C(C)=O)OCO4)C2=O)cc1OCC	9125148	VISUMHUHTJOQMJ-UHFFFAOYSA-N	497.460	2.349	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)NC(C)C)C2)cc1	9134761	GHPZHFNKWIYLOI-REWPJTCUSA-N	487.622	2.348	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)O)C2=O)cc(Br)c1OCC(=O)O	9262947	BGEJPIRWZFBYEE-IGCGCMMHSA-N	460.258	2.431	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	9744404	LWCNTWMKAOPZHG-IBGZPJMESA-N	477.558	2.200	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2ccco2)ccc1F	9748838	CNHBTULTUUADJB-KRWDZBQOSA-N	465.547	2.136	0	40	JEAB	
Cc1cc(N2CCN(C(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)CC2)nc(C(C)C)n1	9883682	VXRQMSFTBFGZHS-UHFFFAOYSA-N	496.637	2.418	0	40	JEAB	
COc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1S(=O)(=O)NC1CC1	9954918	ZNDFXPBLCYTVKR-UHFFFAOYSA-N	470.551	2.256	0	40	JEAB	
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1ccc2nc(N3CCOCC3)sc2c1	9996177	SZDRSYOSNPOSLL-UHFFFAOYSA-N	477.546	2.143	0	40	JEAB	
Cc1nnc(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1-c1ccccc1	12521795	CDLMUDFGNHZXRN-NRFANRHFSA-N	479.562	2.179	0	40	JEAB	
O=C(COC(=O)c1ccc(F)cc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	12660358	WRYOOGRAAKZTHP-UHFFFAOYSA-N	474.869	2.435	0	40	JEAB	
CCN(CC)CCn1c(N)cc(=O)n(CC(=O)NCCC(c2ccccc2)c2ccccc2)c1=O	13016731	STCGKRDXXFDQMJ-UHFFFAOYSA-N	477.609	2.272	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(C(=O)O)ccc1C	13317400	ZVIFOCPYPKODLC-UHFFFAOYSA-N	452.554	2.475	0	40	JEAB	
COc1ccc(N2C[C@@H](c3nnc(NC(=O)CN4C(=O)c5ccccc5C4=O)s3)CC2=O)cc1	13944422	RLUVVMHRYAQGNX-ZDUSSCGKSA-N	477.502	2.302	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H]1CCN(Cc3ccccc3)C1)n2C	14043265	NMLHLMNPQUKAHO-LJQANCHMSA-N	469.611	2.147	0	40	JEAB	
O=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)N1CCN(C(=O)c2ccco2)CC1	16848327	GLSIMVUBWFPMPS-UHFFFAOYSA-N	474.564	2.454	0	40	JEAB	
CCN1CCN([C@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1	20080358	BGXSAASUBQOOIA-HSZRJFAPSA-N	477.544	2.438	0	40	JEAB	
Cc1ccc(S(=O)(=O)n2cc(CCCN(C)[C@@H]3CCS(=O)(=O)C3)c(C(F)(F)F)n2)cc1	24841381	FRICMLUJCIWOSL-MRXNPFEDSA-N	479.546	2.499	0	40	JEAB	
COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2nc[nH]n2)cc(OC)c1OC	32776422	ZTWXVUVILPXPPU-UHFFFAOYSA-N	468.495	2.260	0	40	JEAB	
COCCOCC(=O)Nc1cccc(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1C	32915861	YLGFBSRMKQPSDG-UHFFFAOYSA-N	465.528	2.364	0	40	JEAB	
CCOC(=O)[C@H]1CSCCN1CN1C(=O)N[C@](C)(c2ccc(Br)cc2)C1=O	35262639	YHICBFVVJDRMQC-RDTXWAMCSA-N	456.362	2.154	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccccc1F	38772627	JPURLBFFVOSOAQ-UHFFFAOYSA-N	478.527	2.426	0	40	JEAB	
Cc1ccc(/C=C/S(=O)(=O)N2CCN(c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)CC2)cc1	56937714	JPDKEFGCEPJTSV-JTVVXKTLSA-N	478.640	2.291	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1	57270711	KAPAKVHMCVTBDM-UHFFFAOYSA-N	470.595	2.176	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1	72274730	KOHXMKXVHIWCEU-UHFFFAOYSA-N	483.388	2.282	0	40	JEAB	
COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	85408790	OIADLBBNMWHXHK-HULNYRCFSA-N	481.936	2.243	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(CC4CCOCC4)CC3)O2)cc1	96036727	WXNBCXOAKUNSEV-QFIPXVFZSA-N	454.571	2.325	0	40	JEAB	
COC(=O)c1cn(S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c2ccccc12	222599031	RJOWFXFIZSUCTA-UHFFFAOYSA-N	458.492	2.146	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)n1	226063167	XDIKRYLIAANNFH-UHFFFAOYSA-N	452.389	2.090	0	40	JEAB	
CC(C)[C@H](C(=O)N[C@H](Cc1ccccc1)C[C@@H](O)[C@H](N)Cc1ccccc1)N1CCCNC1=O	255995349	PSXHIAOZPOGORP-ZGFBMJKBSA-N	466.626	2.475	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OC)c1	408659215	MICOXUULDWZESY-FGAFXAAGSA-N	456.495	2.017	0	40	JEAB	
COC(=O)C1=Cc2c(n3ncnc3n(-c3ccccc3)c2=O)N(S(=O)(=O)c2ccc(C)cc2)CC1	1611501	QDABQGYLAFINGP-UHFFFAOYSA-N	491.529	2.344	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1ccc2c(c1)OCCO2	2617867	CFXVRKHHABBINX-UHFFFAOYSA-N	453.900	2.394	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(F)cc4F)[C@@H]3SC2)s1	2803256	GLHUPJWYZGHKFR-LRDDRELGSA-N	484.531	2.269	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2	2888462	RBUHQOAHRPHMLX-GFCCVEGCSA-N	470.503	2.437	0	40	JEAB	
O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	3417944	FQPMNKMSHDICNH-KRWDZBQOSA-N	451.545	2.025	0	40	JEAB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)n1	8915248	PTPXONKYWQUIFV-CYBMUJFWSA-N	478.379	2.016	0	40	JEAB	
CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(C[C@H]1COc3ccccc3O1)c1ccccc12	9054076	PIWSHQUHLPJJDD-OYHNWAKOSA-N	452.492	2.028	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC3CCCCC3)CC2)cc1	9392567	FFWNSXGDSLBUHC-INIZCTEOSA-N	452.573	2.477	0	40	JEAB	
O=C(CCC(=O)N1CCOCC1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	9413589	CJTNALHGHUMHGB-UHFFFAOYSA-N	489.550	2.226	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCc3ccccc3)nc(-c3cccc(F)c3)nc2n(C)c1=O	9517601	OCVLBYVETIZGBE-UHFFFAOYSA-N	465.510	2.242	0	40	JEAB	
COc1ccc(-n2nnc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)cnc32)cc1OC	9517845	BDTXBIBTEWNMLA-UHFFFAOYSA-N	488.548	2.476	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)c(=O)[nH]c1=O	9592506	IMZZANHSDUHTPC-QGZVFWFLSA-N	479.537	2.407	0	40	JEAB	
COc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)ccc1OCC(=O)N1CCOCC1	9684355	UVZGUYOJXLXCHJ-UHFFFAOYSA-N	482.942	2.242	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)c1	9708486	VNXMARMKTXGJLQ-UHFFFAOYSA-N	496.607	2.214	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	9717069	OHSGRHAUDRHERO-UHFFFAOYSA-N	487.578	2.357	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C1=O	9865658	OWFXPLKDEKRNSG-RUZDIDTESA-N	453.458	2.498	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2nc(N)nc(Nc3ccc(F)cc3)n2)C1=O	9949233	QVESIZYYRFVYGH-NRFANRHFSA-N	451.418	2.032	0	40	JEAB	
COC(=O)c1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccccc3)c2N)cc1	10272640	LFSOWZMIKQZHPX-UHFFFAOYSA-N	460.537	2.445	0	40	JEAB	
O=C(NC[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1)c1cccc(N2C(=O)CCS2(=O)=O)c1	11907110	NZVCMCIOENGXCL-NRFANRHFSA-N	499.570	2.093	0	40	JEAB	
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	12537611	MLODTNFVXBLJRO-UHFFFAOYSA-N	462.547	2.387	0	40	JEAB	
COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1S(=O)(=O)N1CCOCC1	12549680	HIACMXSHBLKLGJ-NRFANRHFSA-N	493.557	2.248	0	40	JEAB	
O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	12577118	KERQJSFNNYANLF-HZPDHXFCSA-N	460.537	2.224	0	40	JEAB	
Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)nn1-c1ccccc1F	12802306	MOGUFTMHAVGDEO-UHFFFAOYSA-N	492.479	2.105	0	40	JEAB	
C[C@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(c2ncccn2)CC1	13097220	AGTRHAMHLQNVDW-QGZVFWFLSA-N	493.033	2.454	0	40	JEAB	
O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1	13150940	VKLGZTMXXKXNTB-MRXNPFEDSA-N	486.015	2.004	0	40	JEAB	
Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(CCN1CCOCC1)C(=O)CNC(=O)c1ccco1	13506873	HZNSSHNZCLIGHE-RUZDIDTESA-N	496.608	2.279	0	40	JEAB	
O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	14198078	GRKJFBVOVGYGEX-CJAUYULYSA-N	463.490	2.351	0	40	JEAB	
CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C)Cc1ccc2c(c1)OCO2	14814105	CVKFEQIRURBDLQ-UHFFFAOYSA-N	475.567	2.205	0	40	JEAB	
Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3ccc(C(=O)O)cc3)n2)cc1	15675052	YDQYTAREFLWNCT-MJGOQNOKSA-N	457.508	2.358	0	40	JEAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2ccco2)cc1	17043205	TWVVFSVYMSAUDQ-OAQYLSRUSA-N	470.503	2.264	0	40	JEAB	
O=C(NCCc1csc(-c2ccccn2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	19942320	NANKIDUOYRTRAK-UHFFFAOYSA-N	458.565	2.199	0	40	JEAB	
COc1ccc(F)cc1CN1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	22786351	VFAOSMLAIXHONN-UHFFFAOYSA-N	490.601	2.375	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCOCC2)cc1	23989951	OIROXPJBVVFZKF-PZJWPPBQSA-N	493.651	2.347	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC(C(=O)OC)CC2)NC(=O)N[C@@H]1c1ccccc1OC(F)F	24528403	ISAZDTZXDARMBX-GOSISDBHSA-N	467.469	2.344	0	40	JEAB	
CCn1c(COC(=O)c2cnn3c(C)cc(C)nc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	24829910	KEEXDWJHPZXKQA-UHFFFAOYSA-N	498.565	2.094	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)OCc1cc(=O)n2cc(Cl)ccc2n1	32747348	ODMKYJIQXHFCOE-UHFFFAOYSA-N	464.883	2.026	0	40	JEAB	
CCc1nn2c(=O)cc(COC(=O)[C@H]([C@@H](C)CC)N3C(=O)c4ccccc4C3=O)nc2s1	32776194	ALTNCTWALDYUBZ-SGTLLEGYSA-N	454.508	2.468	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)N[C@@H]1CCCC[C@H]1C	36416333	RIFNABSMROULLF-ZRGWGRIASA-N	456.536	2.087	0	40	JEAB	
Cc1nn(C)c(C)c1NC(=O)[C@H](C)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	57323111	PSLLYIFMTAFUTF-KRWDZBQOSA-N	469.977	2.385	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21	95945421	CPBAWAUBEKDFLU-MRXNPFEDSA-N	451.552	2.292	0	40	JEAB	
C[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223880505	GFPVDBRBGMFGDH-QWHCGFSZSA-N	460.524	2.400	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224290982	NYAJHQGQAHQJHL-GOSISDBHSA-N	477.970	2.428	0	40	JEAB	
CC(C)n1cnc2cc(C(=O)N3CCC[C@@]4(CC3)Cc3c(n(C)c(=O)n(C)c3=O)O4)ccc21	257238123	HJRLLHHQPFRJKA-XMMPIXPASA-N	451.527	2.015	0	40	JEAB	
CCn1c(=O)oc2cc(NC(=O)CN3CCC4(CC3)CN(S(C)(=O)=O)C(C)(C)C4)ccc21	257342585	ZPHSPQGWPDBGHW-UHFFFAOYSA-N	464.588	2.079	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c(OC)c1	408602085	HRQQAIWFWQRNJC-UHFFFAOYSA-N	470.931	2.396	0	40	JEAB	
C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408702627	CBPKCHNPBVIKIF-INIZCTEOSA-N	473.551	2.487	0	40	JEAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1	575425828	XRKLVGRDVDRNSQ-SFHVURJKSA-N	450.538	2.155	0	40	JEAB	
Cc1cnc(CNC(=O)[C@H]2C[C@]3(CO2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)nc1	2056226513	SPPGYIKKIRUOQM-WIYYLYMNSA-N	450.461	2.480	0	40	JEAB	
C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C[C@H](C)O1	2409177	ZCAUKBQAGLPWTO-RYUDHWBXSA-N	452.342	2.402	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(=O)[nH]c1=O	3446503	MXBQGDKDOBKSAJ-UHFFFAOYSA-N	477.546	2.262	0	40	JEAB	
C[C@H](NC(=O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc(-n2ccnc2)cc1	8826016	JKILFULARWTXMO-AWEZNQCLSA-N	471.564	2.072	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1	8954293	IFTDZMPLNGVTAG-GOSISDBHSA-N	471.604	2.491	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1C	9127859	DWYVFMQZFCXDDQ-CQSZACIVSA-N	496.513	2.006	0	40	JEAB	
COc1ccc(-n2c(N)cc(=O)nc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1	9518807	FGLYMPQVUVTSHB-UHFFFAOYSA-N	451.552	2.264	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nnc(C4=COCCO4)o3)c2)cc1	9714881	KGGZLUDACSPMGL-UHFFFAOYSA-N	458.452	2.477	0	40	JEAB	
O=C(N[C@H](C(=O)N1CCN(C(=O)c2ccccc2)CC1)S(=O)(=O)c1ccccc1)c1ccccc1	9764208	QJZUWRLHDBASSM-DEOSSOPVSA-N	491.569	2.201	0	40	JEAB	
CCOC(=O)C1=C(CSCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)NC(=O)N[C@H]1C	10447281	WJMVWACHLJUMTG-HNNXBMFYSA-N	474.583	2.115	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@]3(C)CC3(Cl)Cl)CC2)c(C)c1	10863685	MTLKEBMNSCBGCX-SFHVURJKSA-N	463.383	2.263	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(CNc3cccc(S(=O)(=O)N4CCCCC4)c3)nnc12	11549364	JEJGNUDLUMVEOW-UHFFFAOYSA-N	452.540	2.368	0	40	JEAB	
O=C(C[C@@H](C(=O)O)N1CCCCC1)Nc1ccc(NC(=O)C[C@H](C(=O)O)N2CCCCC2)cc1	12414138	MAQRLGNCVJIFJH-BGYRXZFFSA-N	474.558	2.222	0	40	JEAB	
CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1	12527986	WZCRIXHXOZJYDM-JOCHJYFZSA-N	484.622	2.472	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4ccc(C)n4)nn3)CC2)c(OCC)c1	13009344	GLTIIZVIOOTQBR-UHFFFAOYSA-N	472.571	2.279	0	40	JEAB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1	13116252	BQIDHSSTJFRSFG-CYBMUJFWSA-N	471.564	2.199	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnnn2-c2ccc(C)cc2C)c(N)n(Cc2ccccc2)c1=O	13117686	RGMJJQPMTIBASM-UHFFFAOYSA-N	491.577	2.228	0	40	JEAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)NCCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1	13733100	AZXOWHJAYMNDQE-UHFFFAOYSA-N	458.522	2.254	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1c2ccccc2C[C@@H]1C	14184832	GBKWILZQFNWKKM-IRXDYDNUSA-N	488.562	2.426	0	40	JEAB	
NC(=O)CCN(C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1)c1ccc(F)cc1	15517208	MEHBXVITYUBHQE-UHFFFAOYSA-N	466.560	2.006	0	40	JEAB	
O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)c1ccccc1I	17200598	GQSMDURMZLQNBC-UHFFFAOYSA-N	470.332	2.409	0	40	JEAB	
CN(C)c1nc(N)nc(COC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)n1	24889699	LPLKQTSPZGLZQV-UHFFFAOYSA-N	473.537	2.148	0	40	JEAB	
COc1ccc2cc(C(=O)N3CCC(c4c(S(C)(=O)=O)cnc5ncnn45)CC3)[nH]c2c1	57730011	LXMCTZWPFOTKSO-UHFFFAOYSA-N	454.512	2.038	0	40	JEAB	
CC(C)CN(C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	59946036	BUGJMJOQGRJOAY-UHFFFAOYSA-N	491.036	2.239	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)C1	67218824	IINCJLTVTOGFSY-SFHVURJKSA-N	490.520	2.323	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O	100902056	ULMQOLXBKPUMKD-FXZMTJLCSA-N	462.574	2.444	0	40	JEAB	
CCN1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)CC1	108833737	MGEWZBCEVQGFDV-UHFFFAOYSA-N	461.584	2.059	0	40	JEAB	
S=C(NCCN1CCOCC1)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1	225903236	BIBCJMPPMMHPRQ-UHFFFAOYSA-N	496.685	2.022	0	40	JEAB	
O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@H](Cc2ccc3nccn3c2)C1	257297347	RGWLGWMEXSVOPB-JOCHJYFZSA-N	464.566	2.377	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC)S(C)(=O)=O	260572197	KVZGDLDJOPIETK-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1OC	260899745	PVNXNUXESWSFPE-MRXNPFEDSA-N	463.556	2.334	0	40	JEAB	
O=C(NCCN1CCOCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl	408606912	PIWHIIWATSLBQA-IBGZPJMESA-N	486.421	2.331	0	40	JEAB	
O=C(c1cccnc1)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C1	514289897	PROYQKSZNXBLKB-RBUKOAKNSA-N	462.472	2.126	0	40	JEAB	biogenic,in-vitro
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NC[C@H]1CCCO1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O	1776001097	AIQKLXATIRCFMG-IHXIMJEQSA-N	476.577	2.267	0	40	JEAB	
Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	883766	UUQUJSRSACVTDB-UHFFFAOYSA-N	491.570	2.373	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(F)c(Cl)c1	3320124	GSMKRKCUOCPCFZ-UHFFFAOYSA-N	474.869	2.435	0	40	JEAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1	4355451	KAQOGFAFCGCRPX-HSZRJFAPSA-N	452.555	2.233	0	40	JEAB	
CCn1cc(C(=O)NCCCCCC(=O)NCCCN2CCCC2=O)c(=O)c2cc3c(cc21)OCO3	9135243	ANTNPRDHYQSHPP-UHFFFAOYSA-N	498.580	2.169	0	40	JEAB	
O=C(OCC(=O)N1CCCCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	9373458	SWCFJDPWNFGVCE-UHFFFAOYSA-N	460.508	2.428	0	40	JEAB	
O=C([C@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2O1)N1CCCCC1	9417479	FCHZZQINVAHUTJ-HSZRJFAPSA-N	499.589	2.128	0	40	JEAB	
COc1cc([C@H]2C/C(=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)ccc1O	9429715	FTPFEQADYAQLJG-URTGMZOISA-N	470.869	2.389	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1	9660961	JTOGLIAZONICIM-UHFFFAOYSA-N	460.943	2.244	0	40	JEAB	
O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cccs1	9744079	KSTDVSBZCLPBDZ-MRXNPFEDSA-N	453.561	2.253	0	40	JEAB	
O=CN1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1	10283198	UPMWDTIEYCNHOH-UHFFFAOYSA-N	456.351	2.489	0	40	JEAB	
COCCN(CCOC)C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1	11645298	JVRSMKLPIIYFQC-UHFFFAOYSA-N	498.642	2.049	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)NCCN1C(=O)CSC1=O	12540288	PXCHTKSNZYKOSI-UHFFFAOYSA-N	486.550	2.488	0	40	JEAB	
COc1ccc(NC(=O)CCNS(=O)(=O)c2c(C)cc(C)cc2C)cc1S(=O)(=O)N(C)C	12688860	UQIZPZUAVYLVHD-UHFFFAOYSA-N	483.612	2.178	0	40	JEAB	
CCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccccc21	12777921	LLZFAXLYQMENTJ-UHFFFAOYSA-N	478.521	2.024	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)NC(=O)N[C@@H]1C	13134130	VZRQFRXJRPZYAO-GFCCVEGCSA-N	481.436	2.302	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)c2ccc(F)cc2)cc1	13502975	NEZFDYFBUHFIOB-UHFFFAOYSA-N	459.499	2.355	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3s2)cc1	13691991	MXTCTPIXZFFLHD-UHFFFAOYSA-N	474.564	2.443	0	40	JEAB	
CC(=O)Nc1nc(SCC(=O)Nc2nnc(C)s2)nc(O)c1NC(=O)c1cccs1	15962536	NYBVPXDUEOTWMZ-UHFFFAOYSA-N	465.542	2.345	0	40	JEAB	
COc1ccc(CNC(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)cc1OC	21150542	IOPFZAMPABNWIE-UHFFFAOYSA-N	471.949	2.360	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C	21605123	SSTRGBRIPZHTNS-AWEZNQCLSA-N	465.528	2.236	0	40	JEAB	
CCOC(=O)N1CCN([C@@H](c2cc(OC)c(OC)c(OC)c2)c2sc3ncnn3c2O)CC1	22609994	BUZMUAOCVHWGTR-INIZCTEOSA-N	477.543	2.386	0	40	JEAB	
O=C1NC2(CCCCCC2)C(=O)N1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	23717633	QUGIEOMAXPXCGO-UHFFFAOYSA-N	452.552	2.124	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)c3ccc(CCNC(C)=O)s3)n2c1	24826830	QDVINUIFLJZNPG-UHFFFAOYSA-N	495.652	2.475	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1	25052714	FMXVMDBBRFLINC-APWZRJJASA-N	494.591	2.068	0	40	JEAB	
C[C@H](OC(=O)C[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	32747106	YKNWGUGQTCRZET-KBPBESRZSA-N	478.489	2.237	0	40	JEAB	
COc1ccccc1/C=C/C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1	32876686	BCUUHFYNPDAXCG-PKNBQFBNSA-N	472.563	2.402	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)CC1)N1CCCC1	35334320	VKNZYZDKMJTBQZ-UHFFFAOYSA-N	474.558	2.007	0	40	JEAB	
CCOc1ccc(NC(=O)CN2CCN(c3ccccc3O)CC2)cc1S(=O)(=O)N1CCCC1	62736187	QLEKBLUMQPZCEK-UHFFFAOYSA-N	488.610	2.336	0	40	JEAB	
Cc1cc(C)n(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1	67197373	ACFIYXPAHCUUIR-UHFFFAOYSA-N	476.990	2.395	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2cnc3nc(N4CCC[C@@H](C)C4)sc3c2=O)cc1OC	67226034	RJGNASRBSQIQNJ-OAHLLOKOSA-N	471.583	2.465	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1cccc(OC)c1	67689597	NBSSXUVQRXOTFG-DEOSSOPVSA-N	494.548	2.023	0	40	JEAB	
O=C1NNC(=O)[C@@H]2C[C@@H]([n+]3nc(/C=C\c4ccccc4)nn3-c3cc4cccsc-4n3)CC[C@@H]12	71617260	SUNKKZVSTWMONL-IVMZRVSMSA-O	472.554	2.405	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1OC	96222131	VQSHVHXCAWWSCB-SFHVURJKSA-N	483.521	2.116	0	40	JEAB	biogenic
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2Cc1ccc(F)cc1	96306549	VEJUGZBREDSYIU-UHFFFAOYSA-N	466.492	2.072	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222528461	GJYLFSVWXYJDRD-CQSZACIVSA-N	463.943	2.038	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223040206	PUDADNVYJAMHKQ-IBGZPJMESA-N	475.567	2.043	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223825674	VISVJYXQKVEBBS-MRXNPFEDSA-N	475.542	2.304	0	40	JEAB	
CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)Nc1ccc(Oc3ccccc3)cc1)C[C@@H]2O	257279216	OFOJSPOCHYQUBF-GMAHTHKFSA-N	459.568	2.278	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c(OC)c1	408653082	HTKICMCKLNJMFR-CQSZACIVSA-N	475.885	2.032	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)CC1=O	408657904	PUECOLXUSGDUAK-CQSZACIVSA-N	459.886	2.332	0	40	JEAB	
O=C(OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(S(=O)(=O)N2CCOCC2)cc1	2651019	MLZXPDWDFKIFOQ-UHFFFAOYSA-N	489.575	2.241	0	40	JEAB	
CCOc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1	3641306	RDPUQEVCFXOINS-OAQYLSRUSA-N	492.385	2.203	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2[C@@H]3C=C[C@@]4(O3)[C@H]2C(=O)N2[C@H](c3ccco3)CC(=O)[C@H](C)[C@@H]24)cc1	8764296	DHDLGDJICXZNAK-NLKOZAMZSA-N	462.502	2.405	0	40	JEAB	
CN(C)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1	8937567	NUMDMNKXEMYVRD-JOCHJYFZSA-N	460.437	2.396	0	40	JEAB	
Cc1nc(Cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cs1	9126458	YNIMZBCNZKPXGC-UHFFFAOYSA-N	495.608	2.177	0	40	JEAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1=O	9254371	UJFOHASZAXASED-HXUWFJFHSA-N	468.963	2.174	0	40	JEAB	
CCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)s1	9257340	UPATVXYDSSRSKV-UHFFFAOYSA-N	452.558	2.301	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccccc3OC)C2)cc1	9305188	BVZKXTFPCMQYSP-IRXDYDNUSA-N	475.567	2.248	0	40	JEAB	
COc1ccc(NC(=O)[C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1	9340761	UQBFFZYYIWNJLB-HOTGVXAUSA-N	463.531	2.378	0	40	JEAB	
O=C(COC(=O)C1=NN(c2ccccc2)C(=O)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9403341	AWQJAKAWAWCLJA-UHFFFAOYSA-N	484.534	2.136	0	40	JEAB	
Cn1c(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)cc(=O)n(C)c1=O	9410236	VNASFNYIFLYPEW-VWLOTQADSA-N	496.567	2.409	0	40	JEAB	
CN(C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)[C@]1(c2ccccc2Cl)CCCCC1=O	9547328	BHVCCKFFMHJANG-QFIPXVFZSA-N	492.363	2.238	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)n1	9671237	WLBQVALHGYFMNR-FQEVSTJZSA-N	461.526	2.132	0	40	JEAB	
Cc1cc(I)ccc1NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1	10434349	FJLMGDNLGLEWPS-UHFFFAOYSA-N	451.330	2.057	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1	11716284	LZZHOAUFHLITGL-NRFANRHFSA-N	457.552	2.292	0	40	JEAB	
CN(C)C(=O)c1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	12534708	ANYUXNALJJYMGT-UHFFFAOYSA-N	480.590	2.487	0	40	JEAB	
COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1	12703101	HKGUYLHRBRFINR-QHCPKHFHSA-N	496.568	2.261	0	40	JEAB	
O=C(CSCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccc(F)cc1	12749999	NQEHQVHHUAQVMW-UHFFFAOYSA-N	469.535	2.170	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccccc1SCc1nc(C)no1)[C@H]1CCS(=O)(=O)C1	12875360	WEVWZHJJBLNPHA-HIFRSBDPSA-N	467.569	2.251	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1	13001472	ROLSLVOVVUFXRZ-UHFFFAOYSA-N	492.959	2.473	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC(F)F)cc3)c2)CC1	13135749	HHZPZGOQQIVQEI-UHFFFAOYSA-N	453.467	2.393	0	40	JEAB	
COCCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1	13508569	NQKJTGUCUVDOCM-QHCPKHFHSA-N	491.504	2.348	0	40	JEAB	
COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	14122227	NCOBFNGHUONAIH-UHFFFAOYSA-N	450.488	2.239	0	40	JEAB	
CCOc1cc(C(=O)CCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1O	14136704	XLUZDSWJBQVBMN-UHFFFAOYSA-N	476.551	2.091	0	40	JEAB	
O=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1	15779807	OAKXNXGLIKXXNA-UHFFFAOYSA-N	475.517	2.337	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1CC(=O)N[C@H]1CCCC[C@H]1C	16044639	SUHSEVVHBSFSMO-XHHDEUQUSA-N	494.560	2.379	0	40	JEAB	
CCn1cc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	16838991	AUSIQPCQJDTIFI-UHFFFAOYSA-N	499.527	2.486	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1	17704205	JBWLDRCNVLISHK-IBGZPJMESA-N	490.578	2.459	0	40	JEAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	19529659	MLZOYLOGDLFLQP-UKDJSQQHSA-N	468.506	2.484	0	40	JEAB	
OC[C@@H]1O[C@H](CNC2CCCCC2)[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H]1O	20465480	YNZQITHTFRSPPM-CLAROIROSA-N	457.537	2.239	0	40	JEAB	biogenic,in-vitro
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(F)cc1	20674806	RUVRAOZXMFMSOZ-LEWJYISDSA-N	454.502	2.363	0	40	JEAB	
CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1	21558758	AKFVCWBMZRMAIK-UUOWRZLLSA-N	454.479	2.257	0	40	JEAB	
O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NCCN1C(=O)CSC1=O	22788129	ZSQVPSPSMPOSNH-UHFFFAOYSA-N	452.580	2.205	0	40	JEAB	
COCCCNC(=O)CN1CCN(Cn2nc(Nc3cccc(OC)c3)sc2=S)CC1	22924628	HWKRCVOIIATEDR-UHFFFAOYSA-N	466.633	2.154	0	40	JEAB	
CC(C)C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1	23995189	JBGXAJTVJUJHQF-JOCHJYFZSA-N	496.633	2.419	0	40	JEAB	
C[C@@]1(CSc2ccccc2C(=O)N2CCN(CCOc3ccccc3)CC2)NC(=O)NC1=O	24573192	BCSAZHPVUTULJS-DEOSSOPVSA-N	468.579	2.214	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C	25167491	IYATYPDFFMVQLF-UHFFFAOYSA-N	450.421	2.317	0	40	JEAB	
C[C@H](NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C1CC1	32747306	YNEMUFFPDGVAPG-VHSXEESVSA-N	456.870	2.484	0	40	JEAB	
COc1ccc(NC(=O)CN(C)C(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1	32966627	MPISTWZDCPGJRQ-SFHVURJKSA-N	469.538	2.201	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OC(F)(F)O4)CC2)cc1	34851991	GEZGZIVEHZMOQV-UHFFFAOYSA-N	453.467	2.262	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)NCCc1cccs1	36386775	XZTLBBWRGHEKNO-UHFFFAOYSA-N	472.430	2.176	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)CC1	38836257	VGSUHLJQDAOAHI-FQEVSTJZSA-N	465.959	2.224	0	40	JEAB	
CNS(=O)(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)s1	40051819	YNUIHRLSNKUQAA-UHFFFAOYSA-N	498.435	2.334	0	40	JEAB	
COc1ccc(OC[C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	44908734	GMTUVXMPGIOAOO-DJJJIMSYSA-N	454.932	2.459	0	40	JEAB	
O=C(CCN1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1)N1CCN(c2ccccn2)CC1	69946432	UAQITSYGJCWKQK-XMMPIXPASA-N	477.657	2.050	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5)[C@H]34)[C@@H]2C1=O	100902097	UEOITCYHVGYOKV-FHPNDDOHSA-N	456.545	2.383	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21	101169568	WRUIBFRMSNSWCK-ROUUACIJSA-N	457.393	2.073	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224030110	HDHQKYBUNVXOEC-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCC3)N(Cc3cccs3)C(=O)[C@H]24)no1	227208106	DUYKUDNQILNNKL-BERDZHIHSA-N	482.562	2.393	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(SC)cc2)cc1	408616324	GFMKQEHEKXWRLT-UHFFFAOYSA-N	493.651	2.451	0	40	JEAB	
COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604406397	WPJUVEOCHLVELU-SFHVURJKSA-N	478.505	2.373	0	40	JEAB	biogenic
Cn1cc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)COc4ccccc4)C[C@H]2CO3)cn1	1772594451	BDXPFNANOZUQGJ-FQEVSTJZSA-N	461.522	2.010	0	40	JEAB	
COc1cc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1OC	895476	BTWQAQLTMHLTBM-UHFFFAOYSA-N	486.594	2.347	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	3213117	RKCMUGSDKPISAK-UHFFFAOYSA-N	451.570	2.364	0	40	JEAB	
CN(C)CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O	3442162	PGMXKFSHQDHIFQ-UHFFFAOYSA-N	451.552	2.426	0	40	JEAB	
CCCC(=O)N[C@@](Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(=O)OCC)C(F)(F)F	3991788	RKNSIVLGOUJKML-SFHVURJKSA-N	489.476	2.427	0	40	JEAB	
CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(C[C@@H]1COc3ccccc3O1)c1ccccc12	9054074	PIWSHQUHLPJJDD-IVZQSRNASA-N	452.492	2.028	0	40	JEAB	
CCCN(C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@H]1CCS(=O)(=O)C1	9506791	HROAUALFAHGJMJ-RXVVDRJESA-N	454.548	2.320	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3F)n2N)cc1S(=O)(=O)N(C)C	9508548	KHRONLBOIAPIEG-UHFFFAOYSA-N	478.575	2.011	0	40	JEAB	
O=S(=O)(c1ccc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nc1)N1CCCC1	9793469	FDWKAFXUMXHYHU-UHFFFAOYSA-N	483.637	2.179	0	40	JEAB	
O=C(c1ccco1)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1	10027832	RAKCMMKJTFOGDZ-UHFFFAOYSA-N	451.932	2.316	0	40	JEAB	
CC(=O)N1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(C)cc3)c2C(N)=O)C1	10218563	XOLWFVZDTBPBIO-UHFFFAOYSA-N	463.581	2.253	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1	12633205	RBHXUOZCRXMLLM-QPJJXVBHSA-N	483.634	2.498	0	40	JEAB	
O=C1Nc2ccccc2S[C@H]1CC(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	12978766	KKOLDTUSLFEVBK-ICSRJNTNSA-N	453.520	2.143	0	40	JEAB	
COc1ccc(CCNC(=O)C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)cc1OC	13624164	JXQMKFFSLJETNE-UHFFFAOYSA-N	453.539	2.031	0	40	JEAB	
O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1)c1cccc(N2C(=O)CCS2(=O)=O)c1	19819093	QJJOBOQUAAPUMR-FQEVSTJZSA-N	477.970	2.210	0	40	JEAB	
CC(C)CN(C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	24833725	RQESQMNJCHYSKK-SFHVURJKSA-N	493.539	2.348	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(-n2cccn2)nc1	24978636	CBUZYNBKYITYHL-KRWDZBQOSA-N	489.579	2.077	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(CN4CCOCC4)cc3)C2)cc1	29882772	TYHPDHKNZQXVDW-JOCHJYFZSA-N	487.622	2.245	0	40	JEAB	
COc1cc2ncn(CCC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)c2cc1OC	32092786	FEAZYRRCQSUFRO-UHFFFAOYSA-N	452.511	2.161	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)C[C@H](C)O1	34889472	JSGQNROUHCSPSM-KBPBESRZSA-N	450.586	2.181	0	40	JEAB	
COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c1	35361540	HOUUSLZIPIJEBW-IBGZPJMESA-N	479.624	2.435	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NC[C@H]3CCN(C(C)C)C3)c12	58087312	DWIIQIIIUCOEFY-AEFFLSMTSA-N	459.616	2.437	0	40	JEAB	
CC(C)(C)OC(=O)[C@H]1CC(C(=O)NCCC(=O)NCc2cccnc2)=NN1c1ccccc1	95947889	MEEJOBHMDFKOHE-HXUWFJFHSA-N	451.527	2.181	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CC[C@@H](Cc2ccccc2)C[C@H]1C1(C3)C(=O)N(C)C(=O)N(C)C1=O	102770731	YPGAJWXIAHOGKI-FPOVZHCZSA-N	499.571	2.424	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC)S(C)(=O)=O	222841620	GENDGVJBTRDQKY-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224333307	IMSSBTXERYFKBJ-GOSISDBHSA-N	477.970	2.428	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1ccccc1C	225131302	CKJHJFKYNCMEHM-UHFFFAOYSA-N	462.568	2.152	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OC)c(OC)c3OC)CC2)cc1	225498473	PISDUJBFOPCSOF-UHFFFAOYSA-N	478.567	2.438	0	40	JEAB	
CCS(=O)(=O)N(C)CC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2	225958045	OEHLODDLMXQMFR-UHFFFAOYSA-N	471.988	2.311	0	40	JEAB	
Cn1cncc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1	257226313	FKCZESAEWFOOQX-VGCGRUFVSA-N	479.556	2.061	0	40	JEAB	
NCCCCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257281850	ORFRLTDJKZKQNZ-PXNSSMCTSA-N	482.419	2.423	0	40	JEAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccccc2Cl)cc1	260719649	KZHZABSPLHNIJG-MRXNPFEDSA-N	482.002	2.274	0	40	JEAB	
CN(c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1)S(C)(=O)=O	260912804	YVBRSMOVASVEDV-HNNXBMFYSA-N	469.560	2.261	0	40	JEAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	504255313	BBFYSJWNBAOMBW-KVOKEACQSA-N	497.507	2.485	0	40	JEAB	biogenic
Cc1cc(C)n(CC(=O)N2CCCN(C(=O)CC(C)C)c3ccccc3CNCC2)c(=O)n1	643557687	UGHBDKVXICVCAW-UHFFFAOYSA-N	453.587	2.261	0	40	JEAB	
Nc1cc(C(=O)Nc2cccc(C3=NCCN3)c2)ccc1C(=O)Nc1cccc(C2=NCCN2)c1	1681989	HLNSATWHOGODEH-UHFFFAOYSA-N	467.533	2.473	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCc2ccccc21	3365666	FVJZOENMZGYYKM-FYCOFBDGSA-N	463.943	2.350	0	40	JEAB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	4534325	OJBXRIGCBKNSQC-VQTJNVASSA-N	469.538	2.051	0	40	JEAB	
OC[C@@H]1O[C@H](N(O)c2ccc(Oc3c(Cl)cc(Cl)cc3Cl)cc2)[C@H](O)[C@H](O)[C@@H]1O	5760857	QQYZNPLLTUXTGF-JMIFQINSSA-N	466.701	2.435	0	40	JEAB	
C[C@@H]1S[C@@H](c2ccc(Cl)cc2)N(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1=O	8872545	KXICOXGFKLFTAA-KSSFIOAISA-N	492.005	2.188	0	40	JEAB	
COCCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nc2ccccc21	9073788	XVZYUOQMPGQEIM-UHFFFAOYSA-N	479.562	2.149	0	40	JEAB	
O=S(=O)(c1cccc(CSc2nnc(NC[C@H]3CCCO3)s2)c1)N1CCOCC1	9448337	OFSXUALHDZAQFB-OAHLLOKOSA-N	456.615	2.442	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1	9467943	GFJDWQYHEDPNLY-UHFFFAOYSA-N	460.508	2.306	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)CC1	9974572	UCCGRAQJMFQCBM-GOSISDBHSA-N	452.573	2.206	0	40	JEAB	
Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccccc1N1CCOCC1	11904816	NIAJIZSEJLTQQH-UHFFFAOYSA-N	479.580	2.007	0	40	JEAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(O)cc2)c1N	12473880	KPANFNWENXWFEO-XLIONFOSSA-N	495.561	2.213	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1OC	12613349	ONIQCCYMVLBAFN-IBGZPJMESA-N	481.549	2.172	0	40	JEAB	
C[C@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12749430	CQBBXCHLOCFKOZ-VGOFRKELSA-N	478.549	2.123	0	40	JEAB	
O=C1COc2ccc(C(=O)COC(=O)Cc3ccc(S(=O)(=O)N4CCCCC4)s3)cc2N1	13121530	JDGNGAZLXFAGNV-UHFFFAOYSA-N	478.548	2.222	0	40	JEAB	
O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC1CCCC1	13503115	GGXIWJBOPKKYKV-UHFFFAOYSA-N	453.561	2.253	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)ccc1C	14157269	BRSXKDSDBLNWEK-OAHLLOKOSA-N	486.550	2.446	0	40	JEAB	
O=C(CCc1nc(-c2cccs2)no1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	14244551	MLNSMNDNCQSSDN-UHFFFAOYSA-N	450.517	2.403	0	40	JEAB	
COc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1	19824754	RNJVSRGPZCHWQM-OAQYLSRUSA-N	474.627	2.115	0	40	JEAB	
CS(=O)(=O)N1CCN(C(=O)CN2CCN(Cc3ccc(-c4ccc(Cl)cc4)s3)CC2)CC1	22932859	SIMOKWPKNFEXRK-UHFFFAOYSA-N	497.086	2.290	0	40	JEAB	
CCn1c(SCC(=O)c2ccc(CNC(C)=O)s2)nc2cc(S(N)(=O)=O)ccc21	23290694	UPDOBQAASJGQPZ-UHFFFAOYSA-N	452.583	2.376	0	40	JEAB	
COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)n2)c(OC)c1	23956633	XGPPWGKABRFPET-QFIPXVFZSA-N	452.423	2.450	0	40	JEAB	
COc1cc2nc(CN3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)[nH]c(=O)c2cc1OC	24215157	APKSWXVGXBQOLB-DEOSSOPVSA-N	488.548	2.416	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C[C@@H](C)O1	31663410	IGSVSUPIUJVISJ-CHWSQXEVSA-N	451.376	2.497	0	40	JEAB	
CC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(F)cc2)s/c1=C\C(=O)Nc1ccccc1OC	33575840	NGRDNSYJZLGVEA-AVYGXWLWSA-N	483.565	2.220	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(-c3noc([C@@H]4CCCN(C(=O)c5ccco5)C4)n3)cc2)CC1	36351135	KQQFKIGUYMGBFO-GOSISDBHSA-N	485.566	2.286	0	40	JEAB	
COc1ccc(CCN2C[C@@H](C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2=O)cc1OC	49590382	JGVFDAQYBJIGEH-NRFANRHFSA-N	465.550	2.079	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@@H]1c1cccs1	57415921	DTXSPFSQBCCUEH-OAQYLSRUSA-N	470.551	2.076	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)C1	222617918	YYFCICPPKZSGJS-KNQAVFIVSA-N	471.579	2.159	0	40	JEAB	
O=C(NCc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c2ccccc2O1	223027629	APXYKIRRGPUFHF-OAQYLSRUSA-N	465.487	2.394	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccccn1)c1ccccc1)S(C)(=O)=O	223331521	AIWXYNPUSDGJES-XMMPIXPASA-N	480.590	2.359	0	40	JEAB	
CN(c1ccc(OCC(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1)S(C)(=O)=O	223553309	MKGYITRJUGKXCL-UHFFFAOYSA-N	450.904	2.481	0	40	JEAB	
COCCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1	223749839	ZKDWLHBSCYTSSP-UHFFFAOYSA-N	475.552	2.358	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	224039818	SJGHGQXXJPQVIK-GOSISDBHSA-N	461.584	2.178	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224080206	CYKGJBUBOQTKPZ-SFHVURJKSA-N	478.590	2.034	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224127356	OVPRLVVGPOONLR-FQEVSTJZSA-N	478.590	2.382	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	224378596	INPPHWWSCCMOJV-UHFFFAOYSA-N	454.570	2.227	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224578576	PRIGOSVQFKDAPR-QFIPXVFZSA-N	490.626	2.252	0	40	JEAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	408614998	KPNKVZJGMLRFRB-OAQYLSRUSA-N	464.566	2.126	0	40	JEAB	
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1	921151	GUYALNLNSKUBBB-UHFFFAOYSA-N	458.602	2.215	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1)c1ccc(F)cc1	1365469	KZBQOCFDOVSZKR-OAHLLOKOSA-N	458.519	2.080	0	40	JEAB	
O=C(CCc1ccccc1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1	2410360	GUKIYLYWNWBHHD-HSZRJFAPSA-N	486.450	2.238	0	40	JEAB	
COCCn1c(S)nc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O	3051849	FHZBQCQPDGIXGZ-UHFFFAOYSA-N	454.552	2.303	0	40	JEAB	
COc1cccc(-n2c(S[C@@H](C)C(N)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	3341362	UOVANXPNBNKYHS-ZDUSSCGKSA-N	461.569	2.159	0	40	JEAB	
Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12	3360377	MDYUQTGQTDPSGK-UHFFFAOYSA-N	487.925	2.068	0	40	JEAB	
CCn1cc(C(=O)NCCN(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21	8441433	GKOIJOHWOVQTBZ-UHFFFAOYSA-N	483.544	2.007	0	40	JEAB	
CCN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)[C@H]1CCS(=O)(=O)C1	9252767	FRUKSEKPVHOTKF-JTPHSUOKSA-N	474.604	2.487	0	40	JEAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1ccc2c(c1)OCCO2	9519639	DJMZNMQBRQALHB-UHFFFAOYSA-N	483.546	2.447	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)CC1	9702984	SNAGBVQDWVLKMU-UHFFFAOYSA-N	453.495	2.421	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1cc(OC)ccc1OC	9761634	BTLVCQMBPOFIEX-UHFFFAOYSA-N	478.454	2.333	0	40	JEAB	
COc1ccc(N2C[C@H](NC(=O)N3CCN(c4ccccc4OC)CC3)CC2=O)cc1OC	9829805	ZGLKVMSXFLILRB-QGZVFWFLSA-N	454.527	2.350	0	40	JEAB	
COC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)s2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1	10273633	QEOLDKZTXSNBTL-INIZCTEOSA-N	472.928	2.371	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1C(=O)N1CCCC1	10543866	JVRSBIYBODFAQE-UHFFFAOYSA-N	464.540	2.436	0	40	JEAB	
COc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)cc(OC)c1OC	12071696	GJNHRCFWYYRBSM-UHFFFAOYSA-N	481.484	2.236	0	40	JEAB	
O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)N1CCN(c2ncccn2)CC1	12553512	QXSDPPXIEOJTJV-UHFFFAOYSA-N	484.626	2.214	0	40	JEAB	
CCN1CCN(c2ccccc2NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1	12553809	WGYHKVDHPXVSKY-UHFFFAOYSA-N	475.615	2.473	0	40	JEAB	
Cc1nnc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)[nH]c1=O	12631231	DJABFHLGFCBFCZ-GFCCVEGCSA-N	471.992	2.421	0	40	JEAB	
COc1cc2ncn(CCCC(=O)OCc3cc(=O)n4ccsc4n3)c(=O)c2cc1OC	12706665	LMLDACLTEULCSH-UHFFFAOYSA-N	456.480	2.007	0	40	JEAB	
CCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC)c1=O)C[C@H]1COc2ccccc2O1	12901016	UELLSUBSOJPORN-IBGZPJMESA-N	478.549	2.005	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1	13150024	SNZYJKWUDPKWTL-INIZCTEOSA-N	450.538	2.029	0	40	JEAB	
CCCCCOc1ccc([C@@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@H]2CN2CCOCC2)cc1	13510752	ATZAZPYAUVYFQA-ZEQKJWHPSA-N	473.614	2.120	0	40	JEAB	
O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	15517163	FHLFEXCSXWVIIT-KRWDZBQOSA-N	459.476	2.313	0	40	JEAB	
CSCC[C@H](C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21)N1C(=O)c2ccccc2C1=O	15545469	QLPYNONCZKKUBP-IFXJQAMLSA-N	481.530	2.321	0	40	JEAB	
COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCN(C(=O)C2CC2)CC1	35307801	MMOYGSRUWOVKNR-UHFFFAOYSA-N	466.538	2.449	0	40	JEAB	
C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	35361665	MJVFGRXJBYHZFC-NSHDSACASA-N	493.943	2.260	0	40	JEAB	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(Oc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)cc1	41096918	JLXQRRFYTVITNY-BGYRXZFFSA-N	496.607	2.394	0	40	JEAB	
COc1cccc(NC(=O)Cn2nc3c(N4CCN(c5ccccc5C)CC4)nccn3c2=O)c1	49400102	URYRZLGOBSNIAB-UHFFFAOYSA-N	473.537	2.173	0	40	JEAB	
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NCc2cccnc2)CC1	49400596	WOQDAYMLIANCBP-UHFFFAOYSA-N	489.001	2.218	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3nccnc32)cc1OC	64887517	MOXFTPZONIXFBW-UHFFFAOYSA-N	481.896	2.311	0	40	JEAB	
Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)O2	64988408	RVAFOFOKFHPDDJ-JTSKRJEESA-N	487.578	2.460	0	40	JEAB	
COc1cccc(CNC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)c1OC	67219681	PHDSDYOQEATTLE-UHFFFAOYSA-N	488.548	2.096	0	40	JEAB	
COC(=O)c1cc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc(C(=O)OC)c1	222930885	DQNBOFVXYLIGPK-UHFFFAOYSA-N	478.523	2.453	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222961541	RNHIEMYPDQLHHU-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223750025	RKBHHHNDCSMZIF-AWEZNQCLSA-N	463.943	2.038	0	40	JEAB	
CCCCOc1ccc(S(=O)(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)cc1	224332740	KMZHJAPFYQLLOF-UHFFFAOYSA-N	461.588	2.003	0	40	JEAB	
CCCn1c(=O)sc2cc(S(=O)(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)ccc21	225731444	ZKDJATAKVLPQJR-UHFFFAOYSA-N	481.621	2.475	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCSc2nc(C)n[nH]2)cc1	226009991	CAWLBMNIWDDPQN-UHFFFAOYSA-N	489.623	2.264	0	40	JEAB	
CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CN3CC(=O)NC3=O)C2)n1	257210260	BTVKIXIFPZAGNJ-OAHLLOKOSA-N	456.934	2.121	0	40	JEAB	
O=C(C[C@H]1CN(C(=O)Cn2cccn2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1	257245493	IPSSPSGQZFHMID-PXNSSMCTSA-N	491.386	2.191	0	40	JEAB	
CC(C)(NC(=O)c1ccc(F)cc1)C(=O)N1CC[C@@](O)(CN2CCN(c3ccccc3)CC2)C1	257330758	XPTMLZMWGRAGEN-AREMUKBSSA-N	468.573	2.120	0	40	JEAB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccncc4)c(=O)n32)cc1OCC	408938210	RYUSRBOVHBYZLI-GUBQRQEFSA-N	465.531	2.211	0	40	JEAB	
Cc1cc(-c2cc(C(=O)N3C[C@H](C(N)=O)[C@@H](C(N)=O)C3)c3cnn(C(C)C)c3n2)c(C)s1	1149178522	FFQKBMZHZNEJNR-IRXDYDNUSA-N	454.556	2.016	0	40	JEAB	
CCOC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Br)cc2)n(C)c1=O	2216616	GSPNWNICPCGGQE-LBPRGKRZSA-N	476.331	2.010	0	40	JEAB	
O=C(O)CNC(=O)c1cc(-c2cc(C(=O)NCC(=O)O)c3ccccc3n2)nc2ccccc12	3175470	KWLREIFFVONONG-UHFFFAOYSA-N	458.430	2.079	0	40	JEAB	biogenic
CC(=O)Nc1ccc(S(=O)(=O)NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	8615730	BAWNJLQNUNOTAO-UHFFFAOYSA-N	474.591	2.116	0	40	JEAB	
CCOc1ccc(NC(=O)Cn2nnc(COc3ccccc3)n2)cc1S(=O)(=O)N1CCCC1	8723586	ZHQZSTQHVADSFG-UHFFFAOYSA-N	486.554	2.074	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1	8815668	FCZPGHDXQKHFKF-JOCHJYFZSA-N	472.567	2.273	0	40	JEAB	
O=C(Cn1c(=O)oc2cc(Br)ccc21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9042026	SXRQJGPREQABGH-UHFFFAOYSA-N	496.339	2.017	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)N1CCCc2ccccc21	9284734	QVOMGUMTDORVMC-FMIVXFBMSA-N	470.547	2.243	0	40	JEAB	
O=C(Cn1c(=O)c2sccc2n(CC(=O)NC2CCCCC2)c1=O)NCc1cccs1	9409829	YHXWTMNFKMYIOQ-UHFFFAOYSA-N	460.581	2.052	0	40	JEAB	
O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(C2CCCCC2)CC1	9529904	YMIGWVNCQSKKHU-PMACEKPBSA-N	462.641	2.457	0	40	JEAB	
O=C(CSc1nnnn1C[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	9546898	QLZCOVHMZAHQJS-MRXNPFEDSA-N	451.574	2.002	0	40	JEAB	
CCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9593169	ABFBXMYURNRDIB-UHFFFAOYSA-N	492.319	2.079	0	40	JEAB	
CSc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9597057	FNAAFODLDGRNCR-UHFFFAOYSA-N	450.538	2.225	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1	9745247	DRQRZRZXTKHDQG-FQEVSTJZSA-N	473.595	2.370	0	40	JEAB	
Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2ccccc2)C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1	9764149	WJISHTIGYKUQPE-QHCPKHFHSA-N	495.557	2.102	0	40	JEAB	
CCCCn1c(N)c(N(CCC)CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c(=O)[nH]c1=O	11349627	IZTZXLBBGUQMKE-UHFFFAOYSA-N	453.446	2.096	0	40	JEAB	
CCCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1	12293891	MFIMVYXATRQDHJ-UHFFFAOYSA-N	454.530	2.330	0	40	JEAB	
CCCn1c(CCC(=O)NCc2cc(OC)c(OC)cc2OC)nc2cc(S(N)(=O)=O)ccc21	12541112	UFKIMFLCDZCCFQ-UHFFFAOYSA-N	490.582	2.369	0	40	JEAB	
CCOc1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccc1OCC(=O)N1CCOCC1	12783802	BNZQEFCDMSXGSO-UHFFFAOYSA-N	467.522	2.467	0	40	JEAB	
CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(S(N)(=O)=O)s1	12854753	JRQWRFHSNBLQIB-YXSDIZSPSA-N	453.630	2.369	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccsc1	13007787	VTBZUTTUEDPRED-UHFFFAOYSA-N	457.961	2.133	0	40	JEAB	
COCCNc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)s1	13118010	UXIFYHMHFCVMGR-UHFFFAOYSA-N	457.603	2.112	0	40	JEAB	
CCC(C)(C)NC(=O)[C@@H](C(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150996	CFDATYMKZOQUES-GHTZIAJQSA-N	485.622	2.441	0	40	JEAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O	13164965	IHDMLZNCLGPIHR-SHACYNPGSA-N	467.478	2.049	0	40	JEAB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2=O)cc1	14021194	KQVIAGIPAKZJQC-RUZDIDTESA-N	461.522	2.269	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	15932048	BEECOLNZQINJBR-UHFFFAOYSA-N	490.525	2.402	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1	15940315	WCPRMJNDLMOIGJ-UHFFFAOYSA-N	458.540	2.301	0	40	JEAB	
O=C(N[C@@H](CN1CCOCC1)c1ccccc1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	16471646	JDUCZAGMRUUGID-IRLDBZIGSA-N	482.606	2.037	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCN2CCC[C@@H]2C1)OCCO3	19292492	SVXBMYNZMKAKJQ-JPYJTQIMSA-N	477.569	2.270	0	40	JEAB	
Cc1nc(-c2cccnc2)sc1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	20033531	TWLDXGJWWKVTJT-UHFFFAOYSA-N	458.565	2.464	0	40	JEAB	
Cn1cc(CN2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)c(Cl)cc3Cl)CC2)cn1	20528456	FDORMJZYEAVMRR-UHFFFAOYSA-N	486.425	2.469	0	40	JEAB	
CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)NCc1ccccc1	20892604	BNNYXFPNJTWFKD-KRWDZBQOSA-N	453.358	2.299	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1	21448391	IJKBRUJICWCPRX-UHFFFAOYSA-N	469.523	2.338	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1	22275597	KXDQHTIAQCNMHQ-AUUYWEPGSA-N	485.595	2.452	0	40	JEAB	
C[C@@H](Sc1ccc(NC(=O)CCC(=O)O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	22532170	GBXVPJMFBSEPON-GFCCVEGCSA-N	451.526	2.257	0	40	JEAB	
CC(C)NC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1	22851485	AYKRHNKRZJDSMW-HXUWFJFHSA-N	456.518	2.059	0	40	JEAB	
CN1[C@@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccs1	22920971	DNJQLCUWUHRJLC-PWWKTKHKSA-N	481.666	2.250	0	40	JEAB	biogenic,in-vitro
COCCNC(=O)CSc1nnc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)s1	23141892	BCALGGKCUVTWSI-UHFFFAOYSA-N	461.569	2.101	0	40	JEAB	
O=C(Nc1cccnc1-n1cccn1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	23177276	JTVFEOUFRFJCLQ-UHFFFAOYSA-N	469.523	2.078	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1	24576566	GKSFOWRCJMKFOG-UHFFFAOYSA-N	488.610	2.029	0	40	JEAB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)Oc2ccccc21	26112505	NWQJBRPOGDUVRE-LJQANCHMSA-N	456.524	2.040	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccc(N2CCCC2)cc1	35351329	CFXQIAPWLNQDJY-HSZRJFAPSA-N	450.539	2.210	0	40	JEAB	
COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)n1	40286997	CTFVYDKYCLDVBL-UHFFFAOYSA-N	457.483	2.263	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1	56896089	XCOFFEXQHISJTF-DEOSSOPVSA-N	473.577	2.386	0	40	JEAB	
Cc1cc(Sc2ncccn2)ccc1NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	58175204	UFVLINIFZQFJDJ-AWEZNQCLSA-N	459.553	2.040	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@H]31	100901965	SIKJFPYAWOXDLM-AQMHEWJTSA-N	472.544	2.090	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccc(OC)c(OC)c5)C(=O)[C@H]43)n2)c(OC)c1	101272297	GTBHAJLXWRNQRQ-PMACEKPBSA-N	494.464	2.264	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224248725	OQACODWNEWZWLQ-LJQANCHMSA-N	457.552	2.083	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCCN2c3ccccc3C[C@@H]2C)cc1N1C(=O)CCC1=O	224282648	JCLHJYPNYREFGD-INIZCTEOSA-N	457.552	2.468	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1	224676460	XRFCCTAGCKWQAH-UHFFFAOYSA-N	469.585	2.130	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	225394309	PBNFJPUMWDFTJS-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	245230158	MPENJQIIHZLFIZ-UPUUWEMXSA-N	468.506	2.484	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12	409336059	RKRWUZIOIMMJMP-BWMZKYQQSA-N	464.268	2.105	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12	409336060	RKRWUZIOIMMJMP-IONDEXAJSA-N	464.268	2.105	0	40	JEAB	
CCCOc1ccccc1CN1CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC1	643584441	AQMJYPHQWNWHSL-HVCNVCAESA-N	466.619	2.063	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1	2232274	GKJAFZSRTUSKNQ-CIQXWFTPSA-N	459.458	2.063	0	40	JEAB	
Cc1cc(C)n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nnc2n1	2628190	PDDXDBGCCXRJGU-UHFFFAOYSA-N	481.003	2.020	0	40	JEAB	
C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1	5542151	VWMHVZQASBYBBB-GHTZIAJQSA-N	483.565	2.487	0	40	JEAB	
C[C@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C[C@@H]2CCCO2)C1	6283277	BRPYVDXPMKQHJZ-HTZUNMPGSA-N	452.515	2.244	0	40	JEAB	
COc1ccc(N(CC(=O)NC2CCCC2)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1	6973650	MXXDFDLLDMZLAR-UHFFFAOYSA-N	494.552	2.458	0	40	JEAB	
COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1	8587987	BLFACSJVZRQNBY-UHFFFAOYSA-N	477.543	2.449	0	40	JEAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c1CCN(C(C)=O)C2	9391472	AUDIOZDKOOFIDX-UHFFFAOYSA-N	479.580	2.332	0	40	JEAB	
COc1ccc(-c2n[nH]c(SCC(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)n2)cc1	9741494	LOEVZAVHDZFIBT-NRFANRHFSA-N	452.496	2.071	0	40	JEAB	
COc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	11458712	DAJHFXPUGWIMIP-NSHDSACASA-N	455.920	2.365	0	40	JEAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NCc2ccc(F)cc2)cc1	12472653	SZIOVYRHKHUOQK-LBPRGKRZSA-N	471.514	2.324	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O	12810038	XZPQPKSFYPBICL-NRFANRHFSA-N	467.463	2.056	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1C(N)=O	12981426	DFFUPJGHSTWKCX-UHFFFAOYSA-N	459.355	2.470	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1	13038194	WPAUTAIOICUDKJ-BZBVQSAZSA-N	469.563	2.442	0	40	JEAB	
CCCCN(C(=O)COc1ccc2c(C)cc(=O)oc2c1)c1c(N)n(CCC)c(=O)[nH]c1=O	13039828	CDUNTQUQKKCTQB-UHFFFAOYSA-N	456.499	2.156	0	40	JEAB	
C[C@H]1CN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	13132018	BBVRSFPVBILYAA-FVJLSDCUSA-N	472.563	2.209	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2	14242590	AQXJWPJUFJKWLS-SFHVURJKSA-N	461.515	2.411	0	40	JEAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16012946	OLWPECOOXQOAQE-XITLKHQFSA-N	487.343	2.180	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1nc(CN2C[C@H](C)C[C@@H](C)C2)cs1	22325336	NXGZZDBBCSYQNN-HZPDHXFCSA-N	474.631	2.421	0	40	JEAB	
C[C@H](C(=O)NC(=O)NC(C)(C)C)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	23365099	LITROVWOAJVOJH-CQSZACIVSA-N	473.496	2.154	0	40	JEAB	
CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(-c2ccncc2)o1	24758925	BAOOPRGVRJWQKP-UHFFFAOYSA-N	462.557	2.179	0	40	JEAB	
O=C1[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1C[C@@H]1CCCO1	26816245	SXLZIZRXZLWQEQ-BHIPXLNZSA-N	481.936	2.188	0	40	JEAB	
CCc1ccccc1NC(=O)CNC(=O)CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1	32836142	HDUHRWVGGZIWGI-IBGZPJMESA-N	477.565	2.221	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(C(=O)N2CCCC2)CC1	32876608	ASJICSAPAQKKDB-UHFFFAOYSA-N	468.579	2.412	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccccc1Cn1cccn1	40017278	DVBLNTCNGBZIIO-HSZRJFAPSA-N	484.578	2.322	0	40	JEAB	
CCOc1ccc(NC(=O)Cn2cc(Br)cn2)cc1S(=O)(=O)N1CCCC1	40151974	FZUZJTWCXFDQHY-UHFFFAOYSA-N	457.350	2.468	0	40	JEAB	
Cc1cccc(Cn2c(CN3CCN(c4ccccc4F)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	57015986	VSZCYYZHOOIXFE-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
COc1ccc(-c2cc3c(N4CCC(C(=O)N5CCOCC5)CC4)nccn3n2)cc1OC	67264206	LBDAAQCOKQIJJE-UHFFFAOYSA-N	451.527	2.489	0	40	JEAB	
Cc1ccc(C2=NN(C(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)[C@H](c3ccco3)C2)cc1	95544174	MSUZBTVJLNNAKQ-UNMCSNQZSA-N	470.595	2.070	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC5CCCC5)CC4)c3CO2)cc1	97151726	MMLKYSKMXAHPAX-OAQYLSRUSA-N	453.543	2.469	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175337	FBHZBLHSTRRTPG-DPWYGKHBSA-N	499.614	2.449	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	102026590	KTTHAKJMLPSJHY-HPAKLTHUSA-N	471.560	2.170	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)c1	102788295	DBXHHBQEVLZHEO-KTYQWQPMSA-N	486.521	2.217	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O	103343496	JFJXEEZVBZVURE-DFBJGRDBSA-N	464.522	2.483	0	40	JEAB	
C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	222739508	KPKULCLTCMPHSZ-INIZCTEOSA-N	451.976	2.265	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223077172	BMZABAFNULPLAG-HXUWFJFHSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223787175	MOEBENAPLKOJDC-INIZCTEOSA-N	495.573	2.162	0	40	JEAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225185570	ZPXJXKRQRNUWOS-INIZCTEOSA-N	475.542	2.304	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	225508874	YJVJRZYJZSPTLF-KRWDZBQOSA-N	495.623	2.421	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O	247898166	VKYRPVHFSWQZTP-SMTRIPRVSA-N	478.936	2.431	0	40	JEAB	
COc1ccc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC	254321157	YPNGXLBJBIWQQY-UHFFFAOYSA-N	455.492	2.409	0	40	JEAB	
Nc1ncnc2c1ncn2[C@H]1CCN(C(=O)c2ccc(OCCN3CCCCC3)cc2)CC[C@@H]1O	257341513	ZKRKICKJXXCDHJ-SFTDATJTSA-N	479.585	2.111	0	40	JEAB	
COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1	408616046	VCKLRVYEZNXBRF-LJQANCHMSA-N	451.523	2.366	0	40	JEAB	
O=C1NCCN1CCOc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1	585274685	YHAIIIJOKKYIJK-DEOSSOPVSA-N	475.973	2.386	0	40	JEAB	
CCCn1nccc1C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	585287493	YDCHTBSRDDFPRY-XMMPIXPASA-N	490.988	2.486	0	40	JEAB	
COc1ccc(C(=O)NC[C@@H]2Cc3c(nn(C)c3C(=O)NCc3ccccc3)CO2)c(OC)c1	1614940953	UEJWOFMWEZKUOR-SFHVURJKSA-N	464.522	2.239	0	40	JEAB	
COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1S(=O)(=O)N1CCOCC1	2632017	PXPXMUQDCWNLDT-UHFFFAOYSA-N	479.580	2.008	0	40	JEAB	
O=C(Cn1c(CC(=O)N2CCOCC2)nc2ccccc21)Nc1ccc2c(c1)OC(F)(F)O2	3491419	AKABMFCZDGAJDL-UHFFFAOYSA-N	458.421	2.398	0	40	JEAB	
COCCn1c(C)cc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C	4195092	ANCZEZNWDREGCQ-UHFFFAOYSA-N	492.594	2.131	0	40	JEAB	
COc1cccc(CN(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1	4340492	CGKXLDNJSGUUBA-LJQANCHMSA-N	458.515	2.034	0	40	JEAB	
CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NC(=O)NCc4ccccc4)CO[C@H]23)nn1	5399665	ZBMLSAGEXFFYEZ-CJRSTVEYSA-N	462.554	2.117	0	40	JEAB	biogenic,in-vitro
CCCN(CC1CC1)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	8747271	VXVVCWOILKJBKZ-UHFFFAOYSA-N	451.589	2.343	0	40	JEAB	
CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	8914943	ICBNHSSHDCOBRH-JCGIZDLHSA-N	462.503	2.288	0	40	JEAB	biogenic
O=C1NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@H]32)C(=O)N1C1CCCCC1	9088227	YTPAOGPHPBFITJ-BVZFJXPGSA-N	463.538	2.397	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCCC3)c2)CC1	9798427	TUJMOQYZJNYSQG-UHFFFAOYSA-N	498.649	2.455	0	40	JEAB	
COC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(C)=O)C2	11024121	PKZLEKTZSSGYPB-UHFFFAOYSA-N	455.492	2.345	0	40	JEAB	
CCOc1c(Br)cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OC	12694617	DEVNNLPUWDQPDG-UHFFFAOYSA-N	457.346	2.476	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H](c1ccccc1)N1CCOCC1	12741209	JKEUMWAGUYMTBM-XXBNENTESA-N	493.651	2.211	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)[C@H]2CC(=O)N(c3ccccc3[C@@H](C)CC)C2)c(=O)[nH]c1=O	12881877	DNIPGGQRWMVINR-ROUUACIJSA-N	499.612	2.465	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)CC2)cc1	13039167	GPCBRVXKWOWEKL-UHFFFAOYSA-N	475.542	2.012	0	40	JEAB	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC[C@H]3CCCO3)ccc1-2	13757048	OKBSCCXYADVWOD-KDURUIRLSA-N	492.619	2.172	0	40	JEAB	
Cc1cccc(CN2CCN(C(=O)CN(C)C(=O)C3CCN(C(=O)c4ccco4)CC3)CC2)c1	14166117	ZIWGOOFDSIQGFH-UHFFFAOYSA-N	466.582	2.243	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1	16108991	RIWGPORRGOGUDE-MRXNPFEDSA-N	450.582	2.368	0	40	JEAB	
COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC	16769975	RPIGHXHEELWVGC-YVLHZVERSA-N	477.520	2.026	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)cc1C	22247383	WQNKEMHJFHOUMT-OAQYLSRUSA-N	473.595	2.007	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)cc1C	22247503	ONZKYWQAJHQXQX-HSZRJFAPSA-N	489.638	2.122	0	40	JEAB	
CC(C)CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(CC(=O)NC(C)(C)C)nc12	35481453	LTCZRLRHLXHCPW-UHFFFAOYSA-N	484.601	2.158	0	40	JEAB	
CC(=O)N1CCN([C@H](C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1	36354031	QJPDIRIAIFLRHE-SFHVURJKSA-N	452.305	2.168	0	40	JEAB	
CN(C)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1	71328402	HLKDWOOIVGUHQM-UHFFFAOYSA-N	462.466	2.497	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(C)C2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	96911488	VSKNKFLIYCMOJX-LICLKQGHSA-N	477.520	2.026	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223571999	KOZKHAMALAVYRX-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
Cc1ccc(CN(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1	224017989	QESRQLUEJPMKFN-IBGZPJMESA-N	459.568	2.304	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccc2c(c1)OCCO2	225147372	IUIWILKUQDPYEK-UHFFFAOYSA-N	487.578	2.447	0	40	JEAB	
CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(I)cc1	408600168	WDJNMBBOGIBBPL-UHFFFAOYSA-N	487.367	2.466	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCCCN1CCOCC1	408636206	YNFHKJASSMRFMD-UHFFFAOYSA-N	487.622	2.354	0	40	JEAB	
O=C(CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cnc2ccccc2c1)NC[C@H]1CCCO1	6475221	BASMIAHMJLKDFL-OAQYLSRUSA-N	489.511	2.356	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)c1	9097000	YKGRWGQBZWMBDZ-UHFFFAOYSA-N	461.423	2.081	0	40	JEAB	
COc1ccc(-c2nc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)sc2C)cc1	9416281	XCPXXYIMCVIAGC-AWEZNQCLSA-N	462.553	2.231	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	9466575	PEUWYLNKAWLFOA-UHFFFAOYSA-N	466.475	2.316	0	40	JEAB	
COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3C)c2N)cc1OC	9678035	HLIQMBYGWAEQEZ-UHFFFAOYSA-N	452.515	2.106	0	40	JEAB	
CN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCCO3	10066004	ISUFMOVAYXSALY-UHFFFAOYSA-N	466.519	2.258	0	40	JEAB	
O=C(/C=C/c1cccc2ccccc12)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OC[C@H]1CCCO1	12136967	SJUOGYOTFJHILB-HZVYYCNASA-N	481.574	2.167	0	40	JEAB	
NC(=O)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1ccccc1	12876183	WVPRHYRLBYJIHW-XJKSGUPXSA-N	486.413	2.254	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)CC2)c1	14019410	MRRZAPUEHOBVFE-MZNJEOGPSA-N	490.626	2.290	0	40	JEAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1nn(-c2ccccc2)c2c1CCC2	14249241	XNUYHPQPAZLCBM-UHFFFAOYSA-N	466.563	2.312	0	40	JEAB	
COc1cc(C(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc(OC)c1OC	15941956	YRFKXMAXCVJBSI-UHFFFAOYSA-N	456.546	2.381	0	40	JEAB	
COc1ccc(C(=O)Cn2c(=O)c3c4c(cnc3n(C)c2=O)C(=O)CC(C)(C)C4)cc1OC	22610600	IYRKFTGHPYOBJL-UHFFFAOYSA-N	451.479	2.150	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1ccc2c(c1)OCCCO2	24757187	FWXMWAGZUVSOEZ-MRXNPFEDSA-N	452.511	2.482	0	40	JEAB	
Cc1cccc(Cn2c(=O)c3c(N4CCN(C(=O)c5ccco5)CC4)ccnc3n(C)c2=O)c1	36685812	VDVYYDDGLVNFAP-UHFFFAOYSA-N	459.506	2.007	0	40	JEAB	
O=C(NCc1cccnc1)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1	56945802	ZOEIJVFWTVNRJZ-OAQYLSRUSA-N	451.502	2.110	0	40	JEAB	
Cc1ccccc1Cn1c(N2CCN(Cc3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952618	VXMHNSQYPBBGFC-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C	56978342	FZRZAXWIQQMRJE-UHFFFAOYSA-N	478.984	2.458	0	40	JEAB	
O=C(Cn1nc(N2CCOCC2)ccc1=O)Nc1nc2ccc(OC(F)(F)F)cc2s1	79493049	ZHPMTHNKDWKRCK-UHFFFAOYSA-N	455.418	2.227	0	40	JEAB	
COC(=O)C1=NN(c2ccccc2OC)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	100909491	FWPHJCTZBHWGFM-WBVHZDCISA-N	458.268	2.365	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CCc1ccccc1)c1ccc(F)cc1	101513182	GVSMYNBNAFLSBJ-OAQYLSRUSA-N	476.386	2.058	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)s1	223560586	WBYBOEGAGCBEQO-UHFFFAOYSA-N	488.588	2.123	0	40	JEAB	
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1)S(C)(=O)=O	225468619	SPMDGPXMIMTMMF-UHFFFAOYSA-N	451.570	2.122	0	40	JEAB	
Cc1c(NC(=O)CN2CCO[C@H](c3cc(CCOc4ccc(F)c(F)c4)[nH]n3)C2)cnn1C	257344800	ZYRZUSKBPPAISX-NRFANRHFSA-N	460.485	2.363	0	40	JEAB	
CN(C)CCN1CCN(C(=O)c2nc([C@@H]3CCCN3Cc3ccccn3)n3ccccc23)CC1	306130640	JMCIQGCQQGUQNW-QHCPKHFHSA-N	461.614	2.386	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)cc(C(=O)OC)c1	408610380	TXNJGEXXKUHLIM-LLVKDONJSA-N	484.914	2.227	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c1	408659919	TVSDGLZTRIPDCQ-AWEZNQCLSA-N	475.885	2.032	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4F)CC3)nc21	1271962	MTNBCQYXZPFIAM-UHFFFAOYSA-N	456.503	2.168	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	8917816	VVGAANIDABCMEP-PMACEKPBSA-N	473.570	2.437	0	40	JEAB	biogenic
COC(=O)c1ccc(/C=c2\sc3nnc(-c4cc(OC)c(OC)c(OC)c4)n3c2=O)cc1	9187941	FCGCOTHHNWSRCZ-MFOYZWKCSA-N	453.476	2.178	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)c1	9335284	XPZQQMICBXMXMO-FQEVSTJZSA-N	499.545	2.053	0	40	JEAB	
C[C@H]1CN(C(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)C[C@H](C)O1	9373505	KDOXRQNAQLZKSA-PMACEKPBSA-N	487.560	2.092	0	40	JEAB	
O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1cc(=O)n2c(-c3ccccc3)csc2n1	9507801	XBIPOWDYZMSHJZ-UHFFFAOYSA-N	468.560	2.418	0	40	JEAB	
Cc1cc(NC(=O)CSc2nc(-c3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)no1	9517530	RHSTVDNUSKPVDU-UHFFFAOYSA-N	472.914	2.375	0	40	JEAB	
C[C@@H](CSc1nc2ccccc2s1)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	9518774	VMTULHYZQJFYID-CYBMUJFWSA-N	472.596	2.298	0	40	JEAB	
CCOc1ccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nnc2-c2cccnc2)cc1	9662947	XEUQMDBUGXGSRG-SFHVURJKSA-N	487.607	2.466	0	40	JEAB	
CN(C(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1C(=O)NCc1ccco1	12623643	SIYQWODXIOFVHX-UHFFFAOYSA-N	496.589	2.179	0	40	JEAB	
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCCc3ccc(O)cc3)cc1O2	12897887	WJVVBAFDZDMLGZ-UHFFFAOYSA-N	452.507	2.476	0	40	JEAB	biogenic
O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NCCc1ccc2c(c1)OCCO2	13008680	SPOJCCQHEIYLAL-UHFFFAOYSA-N	474.457	2.384	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1C	13146412	WDAYANRBWOASRU-UHFFFAOYSA-N	457.556	2.447	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1	19593899	JOWZYJCWGSCOHX-QHCPKHFHSA-N	481.601	2.209	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1	20616761	DGVHFNRHKPQQHF-UHFFFAOYSA-N	492.576	2.381	0	40	JEAB	
Cc1cc(C(=O)COC(=O)CN2CSCC2=O)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	21374401	HLNYNOWOBJAAIL-UHFFFAOYSA-N	482.562	2.151	0	40	JEAB	
CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2	22759441	BMANDGASMOVDBU-UHFFFAOYSA-N	479.986	2.471	0	40	JEAB	
O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1	22909192	SYQJRXHEVLQPNR-UHFFFAOYSA-N	464.538	2.463	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccccc1Cl	23242838	IGVKARNPBAWSAO-UHFFFAOYSA-N	478.929	2.393	0	40	JEAB	
O=C(CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)N[C@@H]1CCN(Cc2ccccc2)C1	23563412	WQLQCMACHKZPDY-QGZVFWFLSA-N	492.605	2.175	0	40	JEAB	
O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCCC2)cc1	25325495	OXIBNEVNNRKSQO-UHFFFAOYSA-N	478.596	2.056	0	40	JEAB	
COC(=O)c1csc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(F)c(F)c3)CC2)c1	28890737	WAVNSBKCBVLSDC-UHFFFAOYSA-N	473.523	2.148	0	40	JEAB	
O=S1(=O)CC[C@H](S(=O)(=O)c2cccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c2)C1	31772894	DVYOQNREAZXGIR-QFIPXVFZSA-N	497.660	2.291	0	40	JEAB	
CCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(F)cc1	39986072	VAUZHUHLWOLLOM-UHFFFAOYSA-N	454.476	2.279	0	40	JEAB	
CCOCCCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C	100431759	DBYRJUVDNRHPKZ-DIYRFGHTSA-N	475.630	2.173	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222888470	KEHPTOKRQOMGGK-INIZCTEOSA-N	451.976	2.312	0	40	JEAB	
COc1ccc(CN(C)C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	222910924	OWWMZIIYGXIGGZ-UHFFFAOYSA-N	462.568	2.316	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccccc1F	223877918	RGZLEMULCKSTPU-UHFFFAOYSA-N	469.560	2.011	0	40	JEAB	
COc1ccc(N(CCCC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)S(C)(=O)=O)cc1	225105244	VFBRBRNLSMQWHL-UHFFFAOYSA-N	495.623	2.081	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCOCC1)Cc1ccccc1Cl	225584405	RPJVHTGVCODAQE-UHFFFAOYSA-N	466.003	2.250	0	40	JEAB	
CS(=O)(=O)N1CCCc2cc(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc21	226089651	ZMGPSQPBBYIXKR-UHFFFAOYSA-N	491.635	2.156	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O	247898172	VKYRPVHFSWQZTP-UWHHFBIGSA-N	478.936	2.431	0	40	JEAB	
CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3cccc(OCCN4CCCC4)c3)CC2)OC[C@]1(C)O	257292253	QKRJTWFFEFEDMA-ZCYQVOJMSA-N	473.614	2.154	0	40	JEAB	
CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(=O)n(C)c(=O)n1C	257307055	SXAGVLABGAJNRF-YAZAZGCCSA-N	450.583	2.173	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)N(C)C)c1	260949530	XNBQOABMVQBBAL-QGZVFWFLSA-N	467.613	2.197	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)NS(=O)(=O)c1cc(Cl)ccc1OC	408627283	ZDUVBQAIJHMHMB-LLVKDONJSA-N	486.930	2.458	0	40	JEAB	
O=c1[nH]c2ccc(S(=O)(=O)N(C[C@H]3CCCO3)c3ccc(Br)cc3)cc2[nH]c1=O	511260842	VELPFDUVOXHFNU-CQSZACIVSA-N	480.340	2.353	0	40	JEAB	
CC(C)Cc1cc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)on1	643564207	XNEFLONXQRILJT-ROUUACIJSA-N	462.591	2.305	0	40	JEAB	
CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CN2CCN(C)CC2)Cc2ccccc21	643580554	ZKYJLNXGVOGPJF-UHFFFAOYSA-N	492.668	2.307	0	40	JEAB	
OC1(CNC[C@]2(O)CCN(c3ccnc4cccnc34)C2)CCN(c2ccc(F)cc2)CC1	1615111835	KVRXXICXNJCESX-RUZDIDTESA-N	451.546	2.331	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCc1ccccc1Cl	3248804	IROFQGOQUSRYTK-UHFFFAOYSA-N	487.361	2.488	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccccc3)n2N)c1	3271207	LZIYHAYUNJGYMM-UHFFFAOYSA-N	460.585	2.420	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	8884656	CUBNFVDVZBNYHM-INIZCTEOSA-N	489.550	2.158	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O	9013099	MQMVWMSTMQUXLU-ALGWMNEGSA-N	494.548	2.006	0	40	JEAB	biogenic
O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	9127182	VNQTVBOKKPKXGQ-MOPGFXCFSA-N	476.624	2.432	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc1	9414137	QOUHWBASZVXUMW-UHFFFAOYSA-N	487.578	2.408	0	40	JEAB	
Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCCN1C(=O)CSC1=O	9515243	OCVHZTPOOUYJIH-UHFFFAOYSA-N	461.359	2.204	0	40	JEAB	
CC(C)CN(C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1	9637508	ZMYGYDYCKOETRT-GJZUVCINSA-N	497.617	2.348	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3S[C@@H]3CCS(=O)(=O)C3)CC2)cc1	9863013	PWOYOGCNKWOQBE-GOSISDBHSA-N	494.660	2.421	0	40	JEAB	
COc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1NS(=O)(=O)c1ccc(F)cc1	9869645	HSSTXHVGYHJSFE-UHFFFAOYSA-N	490.513	2.438	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(Cn4cccn4)cc3)CC2)c1	10082415	IIQFZPDVWSJAHG-UHFFFAOYSA-N	470.551	2.095	0	40	JEAB	
O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1	11867054	GAEKFQZLPDRKLJ-QUGAMOGWSA-N	468.550	2.320	0	40	JEAB	biogenic
O=C1N[C@@H]2CS(=O)(=O)[C@@H](CCCCC(=O)N3CCC(c4nc5ccccc5s4)CC3)[C@@H]2N1	12809129	NLJRIBXRUHXSGQ-IMFGXOCKSA-N	476.624	2.410	0	40	JEAB	
O=C([C@@H]1CCCN(c2cnccn2)C1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	12918738	XTCVHTFOYQTXOU-MRXNPFEDSA-N	499.515	2.125	0	40	JEAB	
C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)[C@H]1CCCO1	12984435	AQICBUWXVCSGCX-XJKSGUPXSA-N	451.467	2.169	0	40	JEAB	
C[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	13163535	GVXORQMHGDHKPZ-JKSUJKDBSA-N	497.668	2.143	0	40	JEAB	
COCCn1nnnc1CN(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13510389	WCKZWHVTJXKMAO-UHFFFAOYSA-N	454.512	2.154	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC3(N4CCOCC4)CCCCC3)C2)cc1	14233409	MXFNAKSJVPCXBA-FQEVSTJZSA-N	479.643	2.247	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C	14242120	WRBMROQTMBCMEA-UONOGXRCSA-N	477.514	2.188	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCc2ccccc2C1	19593895	MOHRCJKQIDJICB-HSZRJFAPSA-N	476.537	2.326	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1	19867586	VNWQGXLVOFIJNC-UHFFFAOYSA-N	474.535	2.440	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	20493320	UMRMONSUCNDBGL-KDURUIRLSA-N	454.508	2.162	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN1CCN([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1	22792425	MGRUNBBLTONXNJ-RUZDIDTESA-N	450.583	2.460	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc3c(c1)OCCCO3)C2=O	23539222	XNQVGTNNBMOZHU-OYLFLEFRSA-N	473.526	2.466	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc1S(=O)(=O)N1CCCC1	23881503	KAHHLSIDXHCBKD-NRFANRHFSA-N	473.595	2.283	0	40	JEAB	
C[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1	24527277	RWSMRVOJZOLKOU-OAHLLOKOSA-N	452.946	2.328	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(OC)cc1	25336350	VYXFPDXFOHGOSC-UHFFFAOYSA-N	460.483	2.071	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)nc1C	27985898	IJYKUHNWQNNBPQ-GFCCVEGCSA-N	452.558	2.315	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCN(CC(=O)NC(C)C)CC3)c2)cc1	29026971	AIIKYQUOINKGNJ-UHFFFAOYSA-N	488.610	2.169	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(SC)cc2)c(=O)n1CC(=O)N1CCC(C)CC1	33531078	KUIIBXAKZCMGJU-PVAQLMIFSA-N	460.621	2.063	0	40	JEAB	
O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCc2sccc2[C@H]1c1cccs1	36394315	YYQAWNWWGYOPCN-YJYMSZOUSA-N	463.606	2.449	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2CC)CC(=O)N3)CC1	38828259	IKPLXJNRGNZIDL-MRXNPFEDSA-N	467.526	2.176	0	40	JEAB	
Cc1ccc([C@H]2[C@H](N3C(=O)CN(C)C3=O)C(=O)N2C2CCN(C(=O)c3ccco3)CC2)cc1C	58015356	OGRMNARXIIYXMQ-VXKWHMMOSA-N	464.522	2.347	0	40	JEAB	
COc1cccc(N2CCN(C(=O)Cn3cc(OCc4ccccc4)c(=O)cc3CO)CC2)c1	71281255	CNUMQNWPQUCFJP-UHFFFAOYSA-N	463.534	2.277	0	40	JEAB	
Cn1nc(C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)c2ccccc2c1=O	96600692	KOWJHFWXWFGPDI-WOJGMQOQSA-N	478.486	2.129	0	40	JEAB	
CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccccc4C(=O)OC)C(=O)[C@@H]3[C@H]12	101409236	AVZOQSCUPCBJHB-MDZRGWNJSA-N	480.498	2.350	0	40	JEAB	
CCc1ccc(N([C@@H](C)C(=O)Nc2nnc(SCC(=O)OC)s2)S(C)(=O)=O)cc1	225073991	IMOMBPURSKBELV-NSHDSACASA-N	458.587	2.159	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704044	IYXKKZKOGJVFRX-INIZCTEOSA-N	491.566	2.017	0	40	JEAB	
Cc1ccc(C2=NO[C@H](CNC(=O)[C@@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)C2)cc1C	1556329643	FKHTYFSLYAHZDB-JTAQYXEDSA-N	453.514	2.256	0	40	JEAB	
Cc1cc2c(cc1NS(=O)(=O)c1ccc(NC(=O)CC(C)C)cc1)n(C)c(=O)c(=O)n2C	8604810	IRVUFXJILHMPTQ-UHFFFAOYSA-N	458.540	2.331	0	40	JEAB	
Cc1cc(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)c(C)n1C[C@H]1COc2ccccc2O1	9222609	FWTSNROSQLJESO-SFHVURJKSA-N	485.562	2.240	0	40	JEAB	
CC(C)C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)c2ccccc2C1=O	9443713	MPKDZDYBKNGITG-OAQYLSRUSA-N	485.562	2.357	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3ccco3)Cc3ccco3)CC2)cc1	9537059	LMVQPBLZODYOIL-UHFFFAOYSA-N	473.551	2.417	0	40	JEAB	
O=C(NCCCc1nc2ccccc2[nH]1)NCc1ccccc1S(=O)(=O)N1CCOCC1	9756400	VSCLUWUCBXDIAU-UHFFFAOYSA-N	457.556	2.016	0	40	JEAB	
O=C(N[C@H](C(=O)N1CCN(C(=O)c2cccs2)CC1)S(=O)(=O)c1ccccc1)c1ccccc1	9764200	MAXPMDMMBFUPNI-QFIPXVFZSA-N	497.598	2.263	0	40	JEAB	
COc1cccc(OCC(=O)NCCn2ncc3c(=O)n(Cc4cccc(Cl)c4)cnc32)c1	12071450	GKRKHZOQVCZCEM-UHFFFAOYSA-N	467.913	2.499	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)C1=O	12567390	FSSIRBLWRSIARZ-AREMUKBSSA-N	499.531	2.016	0	40	JEAB	
Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1	12708561	FYYRYSOANYTKCH-UMSFTDKQSA-N	487.578	2.359	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(O)cc4)CC3)cc2)C[C@@H](C)O1	13037752	UFOMYWJYDQGCSO-HDICACEKSA-N	459.568	2.153	0	40	JEAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)cc1OC	13085447	WOUHCPQHGVJWRK-OAQYLSRUSA-N	459.587	2.439	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C(C)=O)cc1	13718643	GGDJPPDHVCRUDL-LBPRGKRZSA-N	452.510	2.011	0	40	JEAB	
CCc1nnc(NC(=O)[C@H](C)Sc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)s1	13956231	KRIZQGSOURUIOP-LBPRGKRZSA-N	475.600	2.329	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4csc(C)n4)CC3)CC2)cc1	14380744	AEZWZLWSTRJIDY-UHFFFAOYSA-N	490.651	2.399	0	40	JEAB	
CON(C)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)ccc1Cl	17763015	DKCWDBZPZLAVDC-UHFFFAOYSA-N	484.914	2.479	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)NC1CCCCC1	19076903	QUABXYHFAREKDU-HNNXBMFYSA-N	486.641	2.083	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)N2c3ccccc3CC[C@@H]2C)cc1C	22062357	WVTPOIZKWUKNMW-LEDOBFOHSA-N	486.590	2.338	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	22957311	VWWCSDBESAJPIE-HXUWFJFHSA-N	454.552	2.200	0	40	JEAB	
C[C@@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	32747108	YKNWGUGQTCRZET-ZIAGYGMSSA-N	478.489	2.237	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(N)=O)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1	35828108	LDDONVOZWGKZGG-KWDRZOKMSA-N	472.929	2.305	0	40	JEAB	
CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@H]12	95478283	NOPICRHNQQHTLG-VKJFTORMSA-N	466.471	2.261	0	40	JEAB	
CCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	107913810	XMLXGBKNGMFWHC-MTPWMDRRSA-N	475.545	2.288	0	40	JEAB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCC(N)=O	108922264	CHZGUUSIQXXMDR-WQRHYEAKSA-N	461.540	2.244	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223174542	KXFVCRJZZODPSF-KRWDZBQOSA-N	463.943	2.038	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223674059	IPXLNGULFNIEDF-SFHVURJKSA-N	478.590	2.300	0	40	JEAB	
CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)CN2C(=O)COCC2=O)n1	257300581	RUWLITMVRXZBPS-SFHVURJKSA-N	471.945	2.302	0	40	JEAB	
O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccnc(N3CCOCC3)c2)C1	585108713	HDARATRGPBNTJV-WWPVKYPJSA-N	472.536	2.492	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@](O)(COc2cccc(F)c2)C1	585288164	YLRWHKKJLCNTEN-AREMUKBSSA-N	489.563	2.270	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC[C@H](c2ccccc2)S(=O)(=O)CC1	585396638	YOPLZDODMKLDGG-OAQYLSRUSA-N	462.593	2.473	0	40	JEAB	
CC(=O)Nc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1	8724137	LGTROXFKFWYBAN-UHFFFAOYSA-N	480.384	2.483	0	40	JEAB	
CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc2s1	9003955	KAMKLLQUHYPCON-LBPRGKRZSA-N	467.594	2.057	0	40	JEAB	
CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(F)c1	9128007	DNIOCCWIQQSDKZ-HXUWFJFHSA-N	495.598	2.337	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1	9271244	VCVZNAIIMBZTCU-UHFFFAOYSA-N	450.930	2.452	0	40	JEAB	
CN(Cc1ccco1)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1	9318370	PZHIEPCEIWOJTH-UHFFFAOYSA-N	478.552	2.101	0	40	JEAB	
CC[C@H](C)N(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)[C@@H]1CCS(=O)(=O)C1	9351191	SJVBCZVANVIZCH-ZWKOTPCHSA-N	496.651	2.372	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NCC1CCCCC1	9442146	RNBKXTGTUSJHHQ-HNNXBMFYSA-N	456.536	2.088	0	40	JEAB	
CCc1nc2ccccc2n1CC(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	9919457	QXRYVMVBMFVDBN-UHFFFAOYSA-N	469.567	2.123	0	40	JEAB	
Cc1nc2sc(C(=O)OCC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)c(C)c2c(=O)[nH]1	10146902	YSZRCZJYSCGKJA-HNNXBMFYSA-N	481.596	2.107	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	10215114	LEUOELSVDPFCJW-JOCHJYFZSA-N	488.591	2.255	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccccc1F)NCCNC(=O)COC(=O)/C=C/c1ccccc1F	11442287	ULUKSJYLQUBDHR-WGDLNXRISA-N	472.444	2.010	0	40	JEAB	
CC(C)CN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	13062896	FMADGTCSLAYMGY-IBGZPJMESA-N	499.612	2.372	0	40	JEAB	
Cc1c(CCC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)c(=O)oc2cc(O)ccc12	13627284	ZYFPTNPCQZRCKC-UHFFFAOYSA-N	455.555	2.286	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)NC(C)C	13682658	QDKJXUWRZBKGEI-QKLQHJQFSA-N	453.605	2.151	0	40	JEAB	
Cc1cccc(C(=O)N[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1	14242016	YWLYUZLNTFEWQC-MRXNPFEDSA-N	494.411	2.409	0	40	JEAB	
CCCOc1ccc(N2C(=O)C[C@H](N3CCC(C4CCN(S(C)(=O)=O)CC4)CC3)C2=O)cc1	15022412	GYGXFDZYPBRHMN-QFIPXVFZSA-N	477.627	2.491	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	19817734	ZPXWUTNOIXUBSQ-FGZHOGPDSA-N	466.538	2.232	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	21010644	ZFNKMPNOQKZGRU-SFHVURJKSA-N	473.020	2.024	0	40	JEAB	
CCN(CC)C(=O)CN1CCN(C(=O)c2cn(C(C)C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	23108687	UKZXKXDKJGSHSI-UHFFFAOYSA-N	478.597	2.346	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1	23146520	BNWIFKNGEHPBBN-UHFFFAOYSA-N	451.976	2.427	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@H]4CC(=O)N(CCC(C)C)C4=O)CC3)cc21	24990746	ULUSFQSFUACKPP-NRFANRHFSA-N	486.544	2.154	0	40	JEAB	
CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12	26045375	DPIRALVSFXGGGH-NQIIRXRSSA-N	466.629	2.320	0	40	JEAB	
Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1C	26772144	VQVKSMMUBYVEBQ-QGZVFWFLSA-N	457.483	2.415	0	40	JEAB	biogenic
Cc1cccc(Cn2c(N3CCN(Cc4ccccc4F)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	56952639	BTVNEFSVMYAQLY-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	62734730	JKXDVLUCLTXVBS-KRWDZBQOSA-N	495.967	2.442	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2cccc(NC(=O)CCCn3cnc4c(C)cccc4c3=O)c2)CC1	95924701	PMLUYKPRXHZNCG-UHFFFAOYSA-N	497.621	2.450	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31	100922419	YIMRWTWFPZWXIE-AZZDTZGUSA-N	462.574	2.446	0	40	JEAB	
COc1ccc(C(c2c(O)n3c(nc2=O)SCCC3)c2c(O)n3c(nc2=O)SCCC3)cc1	102861001	FNZMORVUUHANJE-UHFFFAOYSA-N	486.575	2.392	0	40	JEAB	
CN1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4C[C@H](N4CCN(C)CC4)[C@@H]3O)C[C@H]2O)CC1	118917482	RKCQYHLOQCFYLT-HVDDWOPDSA-N	488.761	2.203	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2	216403184	FFPKBLRKGPOPFS-UHFFFAOYSA-N	454.526	2.052	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)sc(=O)n4C)c2)CC1	225059294	HDEQWPYALKOOPJ-UHFFFAOYSA-N	480.999	2.442	0	40	JEAB	
COc1ccc([C@@H](CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)NS(C)(=O)=O)cc1	225953696	PNAWWPNBTPVHLM-OAQYLSRUSA-N	459.568	2.479	0	40	JEAB	
O=C1CN(C(=O)CN2CCOC[C@@]3(C2)CN(c2cccc(Cl)c2)C(=O)O3)c2ccccc2N1	257229134	FWUCICJRBFIDIO-HSZRJFAPSA-N	470.913	2.353	0	40	JEAB	
CCc1nc(NC(=O)CN2[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]2c2ccccc2)sc1C	257330605	XPBNJWFGPJXABG-ZJOUEHCJSA-N	457.600	2.361	0	40	JEAB	
Cc1sc2ncnc(NCCC(=O)N3CCC[C@]4(CC3)Cc3c(N)nc(N)nc3O4)c2c1C	257333016	XZRKUOKPBOSGFC-QFIPXVFZSA-N	468.587	2.451	0	40	JEAB	
CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1	408652601	GEFKVDVJQTYRFJ-AWEZNQCLSA-N	459.886	2.414	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1	3426854	LBMTYWCGWCULNC-UHFFFAOYSA-N	491.513	2.359	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](CC(C)C)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	9348148	YYJXDZGLZDJNEF-PZTGFMGMSA-N	464.360	2.252	0	40	JEAB	
COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)NC(=O)c3ccco3)cc2)c1	12721810	RRIIAQPXSGTCCK-UHFFFAOYSA-N	452.419	2.419	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NCc1ccc(N2CCOCC2)nc1	12823789	ZEOBHYIEFHYBGW-FQEVSTJZSA-N	466.991	2.191	0	40	JEAB	
CCN(CC(=O)N1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1cc(F)ccc1OC	13581258	USSOKFQHYMTYJX-UHFFFAOYSA-N	465.547	2.202	0	40	JEAB	
CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)c1	14481278	CUULBECMRCUPHV-UHFFFAOYSA-N	475.596	2.363	0	40	JEAB	
COc1ccc(N2CCN(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	15520300	RLNYBRAKWSAPNZ-JOCHJYFZSA-N	457.596	2.033	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCOCC3)CC2)cc1	18213952	SUJJRLJWFDMEFI-UHFFFAOYSA-N	487.622	2.245	0	40	JEAB	
CN(C(=O)COC(=O)/C=C/c1ccccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21976868	FKIOSVMAAXMRTL-VAWYXSNFSA-N	468.897	2.040	0	40	JEAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N1CCN(Cc2ccccc2)CC1	22250250	DYFSVMSPQSBJTH-UHFFFAOYSA-N	494.013	2.084	0	40	JEAB	
C[C@@H](OC(=O)COc1ccc(F)cc1Br)C(=O)Nc1cccc(S(N)(=O)=O)c1	22651215	HZKSDJRXPKKHHM-SNVBAGLBSA-N	475.292	2.185	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	27973686	UNEYJPNTMZZLSU-UHFFFAOYSA-N	475.542	2.338	0	40	JEAB	
CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NS(=O)(=O)c4ccccc4)ccc(=O)n2C3)CC1	35415765	HUHGXQBTAUANST-RBUKOAKNSA-N	470.595	2.079	0	40	JEAB	biogenic,in-vitro
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)n1	44900573	VRKWFADXEHNMJS-INIZCTEOSA-N	489.579	2.379	0	40	JEAB	
CCCCCCN(CCN1CCOCC1)S(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1	48309249	WTIAQTNLDCDCSJ-UHFFFAOYSA-N	450.598	2.132	0	40	JEAB	
CCN1CCC[C@H](CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)C1	58048985	ZKOLQRWYSSSLCD-CQSZACIVSA-N	464.415	2.476	0	40	JEAB	
C[C@@H]1CCCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1	67337698	TZYIEPXVEUATGI-MRXNPFEDSA-N	466.007	2.457	0	40	JEAB	
COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN(C)CCc2ccccn2)cc1	67870728	KWGWVJPSFRKJRA-JAXLGGSGSA-N	458.628	2.253	0	40	JEAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nnc(SC(C)C)s1	225596885	MCCZMTNGKAJJEH-UHFFFAOYSA-N	458.587	2.320	0	40	JEAB	
CC(C)S(=O)(=O)N1CCN(C(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)CC1	253413611	VFRCDYHMKHOMBD-FQEVSTJZSA-N	492.642	2.497	0	40	JEAB	
C=C(C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C)C(C)(C)O	257371709	XTSYLJLNVWBIFH-OPTMSRQYSA-N	492.653	2.020	0	40	JEAB	biogenic,in-vitro
COc1ccc(Cl)cc1N([C@@H](C)C(=O)NC[C@H]1COc2ccccc2O1)S(C)(=O)=O	260899558	MBWIKKNAJGEZDZ-ZFWWWQNUSA-N	454.932	2.459	0	40	JEAB	
Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H](C)O)CC3=O)cc2)c(C)c1	408615620	RGVYQFMUHZVFEX-RTBURBONSA-N	453.539	2.479	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)cc1	408657934	KESKLSDPASYLPA-INIZCTEOSA-N	470.478	2.415	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(SC)cc1	408681755	SCEMTTCRGDLGQI-UHFFFAOYSA-N	458.583	2.239	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2	408705047	XKABMVDFSDASAN-UHFFFAOYSA-N	463.531	2.449	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NC[C@H]2CCCO2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409175955	FYQIVSOCGSHWIJ-QGZVFWFLSA-N	494.566	2.212	0	40	JEAB	
COc1ccc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3cccc(C(C)=O)c3)c(=O)[nH]c2c1	1335382	MLNRRMCTFIBFMX-OAQYLSRUSA-N	486.546	2.346	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c(=O)n(C)c1=O	2664059	JFGOCPWTQPOGHQ-UHFFFAOYSA-N	480.525	2.087	0	40	JEAB	
O=C(OCC(=O)N1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl	3234651	KTIHJOMEDHZUAW-UHFFFAOYSA-N	465.355	2.184	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C(C)(C)C)C3)c(=O)n(C)c1=O	3316428	WXVMFXUDNONFSM-CQSZACIVSA-N	478.549	2.405	0	40	JEAB	
O=C(CSc1nncn1CCc1cccs1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	8708813	PHNLWGLGTROZMX-UHFFFAOYSA-N	493.636	2.334	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)N=Cc1c(C)nn([C@H]3CCS(=O)(=O)C3)c1O2	9449157	PQOGTZZTXDEEJL-AWEZNQCLSA-N	452.558	2.438	0	40	JEAB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O	9451202	XSFIVXHIGAKBBE-PXNSSMCTSA-N	462.506	2.319	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccc[nH]1	9465730	FZJUKDNFSIJJSU-UHFFFAOYSA-N	461.540	2.066	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c2[C@]12C(=O)N(C)c1ccccc12	9742790	ZQXZFLQSUHPVCJ-SANMLTNESA-N	457.486	2.203	0	40	JEAB	
COc1ccccc1-n1c(SCC(=O)N2CCN(C(C)=O)CC2)nc2ccccc2c1=O	13145489	USVXLESVIHWMQR-UHFFFAOYSA-N	452.536	2.177	0	40	JEAB	
Cc1cc(S(N)(=O)=O)cc(NC(=O)CSc2nnc(N3CCCC3)n2C2CC2)c1C	14114019	YKLFWNMVMSZVDY-UHFFFAOYSA-N	450.590	2.208	0	40	JEAB	
O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	14817616	NCAWFUUTVVGIBG-UHFFFAOYSA-N	451.932	2.120	0	40	JEAB	
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	15090932	ODZTWKCNZJLGHB-UHFFFAOYSA-N	490.532	2.215	0	40	JEAB	
O=C(NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21)[C@@H]1COc2ccccc2O1	17179110	ARPWRMWRUXWHNQ-DEOSSOPVSA-N	499.575	2.105	0	40	JEAB	
CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1	20676832	GQBCFLOMGIDOBR-HSZRJFAPSA-N	498.027	2.380	0	40	JEAB	
Cn1nc(C(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)ccc1=O	22974741	MPHIUTZXEXMBOL-UHFFFAOYSA-N	460.899	2.342	0	40	JEAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1	23111304	WFPSLBQAUFVSFU-HNNXBMFYSA-N	450.495	2.342	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc3c(c1)OCCCO3)C2=O	23539236	XNQVGTNNBMOZHU-OWJWWREXSA-N	473.526	2.466	0	40	JEAB	
NC(=O)N[C@@H](CC(=O)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)c1ccc(Cl)cc1	26543326	KVKLXXZIMPXBOJ-MOPGFXCFSA-N	491.953	2.327	0	40	JEAB	
C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	32824175	TZMJMFMGARAYSR-INIZCTEOSA-N	470.555	2.219	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)c1C	32889291	NKXGVXUOZXXSMQ-UHFFFAOYSA-N	453.499	2.435	0	40	JEAB	
COc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc6c(c5)OCO6)c(=O)n4ccn3n2)cc1	38487551	WIVSCPLJYJQBLM-UHFFFAOYSA-N	458.434	2.187	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1	223101966	VMJITXYRYJYFOX-CQSZACIVSA-N	460.512	2.225	0	40	JEAB	
CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223399576	BZGVUCPFJIIBIX-FQEVSTJZSA-N	451.976	2.437	0	40	JEAB	
COc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1I	225252124	YSTYBYHHUNWTKY-NSHDSACASA-N	461.277	2.418	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	245230676	WKPBYCLTQWQXSJ-XKWUTCFNSA-N	487.641	2.317	0	40	JEAB	
CCN(CC)C[C@@H]1C(=O)N(CN(CC)CC)[C@H]2[C@H]1N(CN(CC)CC)C(=O)N2CN(CC)CC	254749430	PYZYMZQFTZNASK-RJGXRXQPSA-N	481.730	2.117	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)C12CN(C(=O)Cc1cccc(F)c1)C2	1549167190	MJLJFLLFFZWLFH-XMMPIXPASA-N	479.552	2.456	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCC[C@@H]4[C@H]3CCCCN4S(C)(=O)=O)CC2)c1	1615192848	NOWYNKGHBRTCGZ-FGZHOGPDSA-N	451.633	2.305	0	40	JEAB	
CCCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1	2651711	RNXVKBAIHXCVRE-UHFFFAOYSA-N	455.439	2.158	0	40	JEAB	
COc1cccc(NC(=O)N2CCN(C(=O)[C@H](Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)c1	4388833	LNPIPTRJAKMKBI-NRFANRHFSA-N	484.553	2.136	0	40	JEAB	
COC(=O)c1cccc(NC(=O)CN2CCC(NC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1	4388873	VMFYOGVBCVFXGH-UHFFFAOYSA-N	485.537	2.332	0	40	JEAB	
C[C@@H]1CCCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C[C@@H]2CCCO2)C1	6283164	BRPYVDXPMKQHJZ-ZJTDPSCFSA-N	452.515	2.244	0	40	JEAB	
Cc1sc2ncnc(N3CCC(C(=O)O[C@H](C)C(=O)N(C)[C@H]4CCS(=O)(=O)C4)CC3)c2c1C	8772551	JNZZCNHSBPATDC-PBHICJAKSA-N	494.639	2.102	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	8789954	CYUKBVOPAXCBNU-UJAPCULTSA-N	481.936	2.476	0	40	JEAB	biogenic
COc1ccc(NC(=O)COC(=O)c2ccccc2OCc2c(C)noc2C)cc1S(N)(=O)=O	9254360	NYJQUVRJZWWVJO-UHFFFAOYSA-N	489.506	2.322	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)cc1	9412612	AIWCUPCDCHWABP-UHFFFAOYSA-N	490.538	2.281	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)c1	9465317	WEVUOUGNQQSOLY-UHFFFAOYSA-N	480.550	2.251	0	40	JEAB	
CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)nnc1-c1ccncc1	9494523	KDKLAHDSNLFWHF-UHFFFAOYSA-N	476.584	2.350	0	40	JEAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc(-c3cccc(Cl)c3)no2)C1=O	9536413	VUROTVWTDVQLBO-FQEVSTJZSA-N	450.846	2.333	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3F)CC2)cc1OC	9549639	ZARPNMAVGHQWFL-UHFFFAOYSA-N	466.531	2.439	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(Br)cc1	9551544	LGXNRQHZFNBQSX-UHFFFAOYSA-N	451.298	2.304	0	40	JEAB	
O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1	9833990	RWQKZEQTPHLQKD-NRFANRHFSA-N	471.579	2.128	0	40	JEAB	
O=C(c1ccc(Br)o1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	12391701	XZZVLHSUFJPZEW-UHFFFAOYSA-N	457.331	2.194	0	40	JEAB	
O=C(NC1CCCCC1)[C@H]1N(C2CC2)C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]12O3	12642708	IMZNZOVDLMPSLS-AYNNDYFXSA-N	455.580	2.126	0	40	JEAB	
COC(=O)C1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CCCCCC1	12939724	YQWBDWOPVWCIIB-UHFFFAOYSA-N	458.964	2.357	0	40	JEAB	
CCC[C@H](c1nnnn1CC(=O)OCC)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O	13501062	CVEMSHFATOTVTK-OAQYLSRUSA-N	486.573	2.202	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(C)c(C)c3)CC2=O)cc1OC	13856702	DYFQXEYDBPTYSZ-SFHVURJKSA-N	454.479	2.240	0	40	JEAB	
Cc1nc(-c2cc(C(=O)OCC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)n(C)c2)cs1	16171052	DQWZCZPPNBEWBQ-LBPRGKRZSA-N	474.564	2.239	0	40	JEAB	
COc1cc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)ccc1OC(F)F	16179653	JRFBSKLISBYTTN-UHFFFAOYSA-N	450.467	2.324	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1cc(Br)ccc1F	19124872	BYRBGLAGPPFYJZ-UHFFFAOYSA-N	499.358	2.419	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(OC)c(OC)c1	19817847	AREKPBUJTRAHPR-YADHBBJMSA-N	484.528	2.371	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	20002548	SHAWKWXWSNCVDM-UHFFFAOYSA-N	454.570	2.357	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21)c1cccc(F)c1	22469747	MOIZXQZTODGPEI-NRFANRHFSA-N	455.515	2.359	0	40	JEAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN(CCS(=O)(=O)c2ccc(Cl)cc2)CC1	25405202	OVEAIWYIJKQROE-FQEVSTJZSA-N	450.944	2.098	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C(=O)N1Cc1ccc(Cl)cc1	25685632	OBURQCDUELPUGI-GOSISDBHSA-N	483.924	2.252	0	40	JEAB	
COc1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)cc1OC	28376082	PAKHPARCJLQYOJ-UHFFFAOYSA-N	468.428	2.355	0	40	JEAB	
Cc1nccn1-c1ccc(CNC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1	30758624	ZVAXGRASRIWOIL-UHFFFAOYSA-N	454.552	2.273	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(NS(C)(=O)=O)c(C)c1	30856297	MAGATOQRRMSYKN-UHFFFAOYSA-N	455.558	2.314	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc2c(c1)OCCCO2	35421618	MATQMQPYMLNKMW-CXUHLZMHSA-N	457.552	2.405	0	40	JEAB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N(CCC(N)=O)Cc2ccccc2)C1=O	36396531	QXLJUDGCEZCSJT-JOCHJYFZSA-N	487.354	2.120	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(C)cc2C)CC(=O)N3)CC1	38828335	LOQUUICWKFGJIZ-INIZCTEOSA-N	467.526	2.231	0	40	JEAB	
CCOC(=O)C1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	57594748	HTHQRPGDQDZTFT-KNQAVFIVSA-N	496.568	2.067	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@H]1CCc2nccn2C1	58216252	ORJCDHMIFIJRFY-KRWDZBQOSA-N	452.536	2.388	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccccc1OC	67287592	VORHCIYVVLXLCI-QFIPXVFZSA-N	451.527	2.084	0	40	JEAB	
O=C(Nc1nc2c(s1)CN(C(=O)[C@H]1CC(=O)N(c3ccc(F)cc3)C1)CC2)[C@@H]1CCCO1	77142945	LWYJJIFWGPURQJ-GUYCJALGSA-N	458.515	2.338	0	40	JEAB	
O=c1cc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)oc(CN2CCN(c3ccccc3)CC2)c1O	85876291	YQFGMWJPCOERGA-RTWAWAEBSA-N	488.588	2.449	0	40	JEAB	biogenic
O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	169678320	JDSYLTKCSAURSX-SDUIMIKCSA-N	486.571	2.480	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1	222747116	ZJZUYCVPEBISBW-HXUWFJFHSA-N	462.524	2.063	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223076637	KOYIJBKMPQRDNT-NRFANRHFSA-N	461.584	2.323	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223076967	WAYKIMAMIGOFLD-FQEVSTJZSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223978926	BCUCFKIEQWVXAQ-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc1	408654103	JNAKFAFFBUUSPV-IBGZPJMESA-N	481.505	2.319	0	40	JEAB	
Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)ccc21	409358852	MKAYXRMJUHPYKS-UDWIEESQSA-N	462.531	2.498	0	40	JEAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(CCc3ccccc3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1	2332242215	SDRJRJNCADMWHR-HJOGWXRNSA-N	477.609	2.020	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2C[C@H](O)COc1ccc(Cl)cc1	828755	KTLDBBWPUCTAFE-INIZCTEOSA-N	455.902	2.129	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	2212885	NCQONBCWJWMYKO-BKJGLDIHSA-N	467.909	2.434	0	40	JEAB	
Cc1cccc(OCCCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	3397728	WXWKGPCUXWJWLF-UHFFFAOYSA-N	460.552	2.458	0	40	JEAB	
NC(=O)c1ccc(NC(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1	8685213	RMAUFJDKDZQHSC-UHFFFAOYSA-N	459.458	2.497	0	40	JEAB	
CCn1cc(C(=O)NCC(=O)NCCc2c[nH]c3ccccc23)c(=O)c2cc3c(cc21)OCO3	8878167	QQCIZMZNYRXPMI-UHFFFAOYSA-N	460.490	2.320	0	40	JEAB	biogenic
CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(Br)cc2Br)C1=O	9126546	FNYRIRAYAGIQGZ-UHFFFAOYSA-N	477.109	2.024	0	40	JEAB	
Nc1cc(N)cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1	9491012	BCVLGGZRCDGBHP-UHFFFAOYSA-N	466.947	2.475	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NN1C(=O)NC2(CCCCC2)C1=O	9792320	KDOMPEGIRZAROU-UHFFFAOYSA-N	462.572	2.080	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)C1=O	9813680	ZMCZXKSWIHZGAI-OWJWWREXSA-N	466.494	2.373	0	40	JEAB	
Cn1c(SCC(=O)NC(=O)[C@@H]2COc3ccccc3O2)nc2sc3c(c2c1=O)CCC3	9957031	VVUPECNVAYBKDN-AWEZNQCLSA-N	457.533	2.059	0	40	JEAB	
CSc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(=O)[nH]1	9995977	OARGIMUKOMEXNI-UHFFFAOYSA-N	490.651	2.145	0	40	JEAB	
Cc1cc2ccccc2n1CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	10621557	QIFRBYQKRFIARP-UHFFFAOYSA-N	455.536	2.026	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCN(c2ncccn2)CC1	12817193	YJXWJNDZHKQWOW-LJQANCHMSA-N	483.573	2.494	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)CC2)c(C)c1	13095436	INOFXCGFEVSBGT-YOFSQIOKSA-N	476.595	2.075	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O	13112172	CRSNCZFGTKNJAC-QFIPXVFZSA-N	462.428	2.102	0	40	JEAB	
Cc1cc(=O)n2nc(SCc3nn4c(=O)c(Br)c(C)nc4s3)sc2n1	13942667	FNAWNRNUOIBTNX-UHFFFAOYSA-N	457.360	2.287	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CCNC2=NS(=O)(=O)c3ccccc32)N2CCCCC2)cc1	14158472	RVFFKAUAKPSCRN-NRFANRHFSA-N	470.595	2.467	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1	14255283	OYHXMBPAIYJBKN-UHFFFAOYSA-N	477.436	2.490	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	16033759	BDQOOIWUMIKDSI-XITLKHQFSA-N	487.343	2.098	0	40	JEAB	
Cc1cc(O)c([C@H](c2cccc(F)c2)N2CCN(CCO)CC2)c(=O)n1Cc1ccccn1	22697983	XHLKOGGCDKSDGM-DEOSSOPVSA-N	452.530	2.144	0	40	JEAB	
C[C@H](NC(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(-c2ccccc2)cc1	22824267	JFWQLAGMHXQYPP-NRFANRHFSA-N	450.583	2.007	0	40	JEAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccccc1OC[C@@H]1CCCO1	23041484	SEERABOKSMSLMX-IBGZPJMESA-N	460.552	2.195	0	40	JEAB	
Cc1[nH]c(C(=O)OCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)OC(C)C	26559842	VALKBWDBXZGIKZ-QGZVFWFLSA-N	468.572	2.312	0	40	JEAB	
Cc1c(NC(=O)[C@H]2CS[C@@H](Cc3ccccc3F)C(=O)N2)c(=O)n(-c2ccccc2)n1C	29459393	IRIVFISNRQAIEK-MOPGFXCFSA-N	454.527	2.405	0	40	JEAB	
CCc1cc2c(=O)n(CCCOC)c(SCC(=O)NCCCN3CCCC3=O)nc2s1	32670129	DQOMIFJWUBMTLH-UHFFFAOYSA-N	466.629	2.278	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(C)c1	36345432	FUBUWCIWQUNZJI-UHFFFAOYSA-N	465.641	2.205	0	40	JEAB	
CCCCN(C(=O)COC(=O)c1cc(C)n(-c2cc(C)on2)c1C)[C@@H]1CCS(=O)(=O)C1	49590144	IMQJCALAPUFMSF-QGZVFWFLSA-N	451.545	2.363	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1)Nc1cccc(F)c1	62722886	CDPCGWOHGGHXSU-UHFFFAOYSA-N	488.585	2.397	0	40	JEAB	
Cn1cc(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	67337126	OSDCYMMNAWRBIO-UHFFFAOYSA-N	451.980	2.211	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223474955	AKVDOWQBYMMQSE-NRFANRHFSA-N	461.584	2.057	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1	225520139	RPEGETPJALGHRY-SFHVURJKSA-N	459.568	2.411	0	40	JEAB	
CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OC	408585054	BGZROIDKQIHSQT-UHFFFAOYSA-N	477.539	2.499	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)cc1	408659902	SZWYMYOXDKBOQG-LJQANCHMSA-N	481.505	2.237	0	40	JEAB	
COc1c(I)cc([C@@H]2NCCC(=O)N2)cc1I	408737831	PDKGGDUGDNYUNG-LLVKDONJSA-N	458.037	2.013	0	40	JEAB	
O=C(NC1CC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408992082	RXYFLUXINIFLEQ-KRWDZBQOSA-N	470.332	2.459	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@]1(O)COc1ccc(F)c(F)c1	585287659	QGSAASNVOSFFRJ-UPVQGACJSA-N	466.500	2.312	0	40	JEAB	
COC(=O)C[C@H](c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cc2ccccc2n(C)c1=O	604419638	KFIBAIGNUOLCFP-SFHVURJKSA-N	462.506	2.375	0	40	JEAB	
COc1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1	2652842	RRSVQDMQRHPZCT-UHFFFAOYSA-N	458.492	2.240	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2	3374397	MKINNXNTOATWKJ-LYKUJDHUSA-N	481.914	2.128	0	40	JEAB	
C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1	8918126	HINFUJPNDZKJGP-FXFTYNISSA-N	468.550	2.319	0	40	JEAB	biogenic
CCn1cnc2c1c(=O)n(CC(=O)N[C@H](C)c1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1	9115711	UORHABGNCSEYAP-MRXNPFEDSA-N	475.505	2.034	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C\c2ccc(OC)c(OC)c2)c(=O)n1Cc1cc(C(C)=O)ccc1OC	9244863	VWHZKMYSPWUEOC-PJXZWKSXSA-N	497.569	2.359	0	40	JEAB	
Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)ccc12	9545553	QNVLTVPAHUDLMN-GOSISDBHSA-N	485.514	2.141	0	40	JEAB	
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(C(C)=O)cc3)c2=O)cc1	9660598	SUOTYTGWTBPRGI-UHFFFAOYSA-N	458.474	2.456	0	40	JEAB	
O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)CC1	12906649	IZAGIOROWXLOLE-UHFFFAOYSA-N	473.551	2.306	0	40	JEAB	
CCCCCn1nc(C(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)c2ccccc2c1=O	14624354	BNJFQRRNPNZNSH-UHFFFAOYSA-N	498.584	2.112	0	40	JEAB	
CC(C)(C)c1ccc(C(=O)c2sc3c(c2N)c(=O)[nH]c(=O)n3CCN2CCOCC2)cc1	25436788	OHETZASYCVIQTP-UHFFFAOYSA-N	456.568	2.194	0	40	JEAB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1	32991058	FSKWHGMFOUJRPI-HXUWFJFHSA-N	485.562	2.475	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	36611975	DCRQJCDPMGXEQA-ACEGTKJHSA-N	454.504	2.409	0	40	JEAB	
Cc1csc([C@@](O)(CC(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)C(F)(F)F)n1	48333494	WZLGPTIXALOFAD-BEFAXECRSA-N	462.538	2.137	0	40	JEAB	
CC[C@@H](O)CN(CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)c1ccccc1	58192290	DDQOAJDDIPEKSR-LJQANCHMSA-N	459.591	2.041	0	40	JEAB	
CCOC(=O)c1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@@H]32)c1	101170637	YVKUXVMXNSIXHI-RTBURBONSA-N	485.884	2.457	0	40	JEAB	
Cc1ccccc1NC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12	101609744	YZSUYGXAYDUKNI-OTBDRSHLSA-N	485.569	2.367	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223623701	FKGNFTXTGSLHKD-SFHVURJKSA-N	489.594	2.433	0	40	JEAB	
COc1ccc(OCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1	223643027	CZGSLLVJDVOMPP-UHFFFAOYSA-N	457.346	2.419	0	40	JEAB	
O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2ccccc2c1	224455475	PPWCZYXLCTYTTL-UHFFFAOYSA-N	476.576	2.218	0	40	JEAB	
Cc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cccc(OC(F)(F)F)c4)C3)C2=O)o1	225398703	QFPZDFDTOGOZPR-APWZRJJASA-N	479.455	2.045	0	40	JEAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@H](O)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1OCCOc1ccc(Cl)cc1Cl	247957536	UBTBEMLSCQKAMX-DISONHOPSA-N	450.315	2.131	0	40	JEAB	biogenic
CN(C)C(=O)c1cnn2c([C@@H]3CCCCN3C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)ccnc12	257338454	YXMGGVHRUKPTAN-SFHVURJKSA-N	495.584	2.082	0	40	JEAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCCn1ccnc1	408626993	XBMYVIQUYRAXLW-UHFFFAOYSA-N	474.514	2.195	0	40	JEAB	
Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1	408661392	VQLPRHHULYQWAY-FQEVSTJZSA-N	495.532	2.483	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)c3ccccn3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	1848354884	GTKPSIWDBOEOKG-CZDLTVQHSA-N	453.583	2.349	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccccc1OC	1409427	ODYIDRCCBOQJFK-NHFXJNLRSA-N	475.526	2.129	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1	3316582	KFGBTVPTSIRGIK-UHFFFAOYSA-N	461.521	2.396	0	40	JEAB	
O=C(c1ccccn1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2	3841412	MZFMGSNHHBUTFN-LSDHHAIUSA-N	456.549	2.365	0	40	JEAB	biogenic,in-vitro
COCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)S[C@@H](C)C2	4800832	PMNFKGNTEIUAKS-INIZCTEOSA-N	460.625	2.367	0	40	JEAB	
COC(=O)C1=C(C(=O)OC)[C@@H](C(=O)OC)N2C(=C1C(=O)OC)c1sccc1-c1cscc12	8431263	XBALEJLOTBIGKY-INIZCTEOSA-N	475.500	2.379	0	40	JEAB	
C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1cccnc1)C(=O)CN1C(=O)C(=O)c2ccccc21	8695862	CHSIHVAHZGWJFW-MRXNPFEDSA-N	486.484	2.396	0	40	JEAB	
Cc1cc(C)c2c(c1)[C@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	8790325	WDOSHAZEVLFMIE-DOWOIAEBSA-N	461.518	2.131	0	40	JEAB	biogenic
COc1ccc(CCNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC	8879528	YUVYIOPAEJPJSZ-MBPYSEENSA-N	492.528	2.073	0	40	JEAB	biogenic
CCCn1c(N)c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c(=O)[nH]c1=O	9126177	UCQQMOVIRIVJHI-HNNXBMFYSA-N	488.545	2.080	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(=O)n(Cc2ccccc2)n1	9511236	XYADHLZCUFYWAX-KRWDZBQOSA-N	498.561	2.034	0	40	JEAB	
NC(=O)[C@@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1	9516547	UUBFWDLPPTZUNJ-CTNGQTDRSA-N	493.589	2.456	0	40	JEAB	
O=C1NC(=O)C2(CCN(C(=O)c3cc(S(=O)(=O)Nc4ccc(F)cc4)ccc3Cl)CC2)N1	9592883	OAKVECCAIHFCSQ-UHFFFAOYSA-N	480.905	2.094	0	40	JEAB	
Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2C)c(C)n1C[C@H]1COc2ccccc2O1	9642476	BRIJLKYVYODHRP-INIZCTEOSA-N	469.567	2.466	0	40	JEAB	
Cc1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	9662656	IVMHJBQLWNUGNN-MRXNPFEDSA-N	457.577	2.432	0	40	JEAB	
CCOc1ccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)cc1OCC	9724145	QKQSAACNCXOJNZ-OPAMFIHVSA-N	494.566	2.002	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O	9834169	LBCYZKZGOPDBTP-INIZCTEOSA-N	475.977	2.478	0	40	JEAB	
O=C(COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)NC(=O)Nc1ccc2c(c1)OCCO2	10016061	ZEBJVZQUPDVRTA-UHFFFAOYSA-N	480.477	2.066	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@@]3(C)CC3(Cl)Cl)CC2)c(C)c1	10863686	MTLKEBMNSCBGCX-GOSISDBHSA-N	463.383	2.263	0	40	JEAB	
NC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1Cl	12593956	WHJIWHDOBKFIMV-OAHLLOKOSA-N	456.977	2.034	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1	13150955	LDQJZWMAERYFPR-REWPJTCUSA-N	491.585	2.457	0	40	JEAB	
CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	13506588	YEZSSQODUBKLIK-QFIPXVFZSA-N	473.501	2.340	0	40	JEAB	
O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	15557539	WYIJIGFMIYKSMO-UHFFFAOYSA-N	455.536	2.006	0	40	JEAB	
O=C(CSc1ncnn1CC(=O)Nc1ccc(C(=O)O)cc1)Nc1ccc(C(=O)O)cc1	16401117	QJPQMDCMVIBKQL-UHFFFAOYSA-N	455.452	2.044	0	40	JEAB	
CCOC(=O)Cc1csc(SCC(=O)Nc2oc(C)c(C(=O)OCC)c2C(N)=O)n1	18526584	UPJBYPGBXGUQKW-UHFFFAOYSA-N	455.514	2.157	0	40	JEAB	
Cc1nc(SCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)n(C[C@@H]2CCCO2)c1C	19423393	BAQMWPAHOIKPPL-IBGZPJMESA-N	496.630	2.443	0	40	JEAB	
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)nc(N)c32)cc(OC)c1OC	19974068	DSIXAMLILUVWPD-ZDUSSCGKSA-N	456.503	2.139	0	40	JEAB	
COc1cc2nc(CN3CCN(CC(=O)Nc4cccc(C)c4C)CC3)[nH]c(=O)c2cc1OC	21702990	ASXIBVVIIKWECG-UHFFFAOYSA-N	465.554	2.313	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)C1=O	22912926	BIQMWQRVNOJVES-VWLOTQADSA-N	467.545	2.283	0	40	JEAB	
CCn1c(CN2CCN(c3ccc(O)cc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	23466423	JDSAUYIFFDFFAY-UHFFFAOYSA-N	485.610	2.105	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1	23873339	XPQKCQUSXIBNBE-RMKNXTFCSA-N	498.649	2.245	0	40	JEAB	
CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)cc1	25234020	MUFLEPKEJZGNEY-FPOVZHCZSA-N	489.613	2.309	0	40	JEAB	
Cc1cc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)CC2)n2ncnc2n1	30659286	YIMRZUVIFGPCHA-UHFFFAOYSA-N	495.540	2.335	0	40	JEAB	
COCCCN(C(=O)c1ccc(-n2ccnc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	32926046	TYBKBZWDBDGYNC-UHFFFAOYSA-N	474.521	2.036	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(N4CCNC4=O)c3)cc2)C[C@@H](C)O1	40114579	GWHJVZXJZLADIV-IYBDPMFKSA-N	458.540	2.266	0	40	JEAB	
CC(C)CCNC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)CC1	40146885	BYRQOGSQBRSXGX-KDURUIRLSA-N	479.643	2.499	0	40	JEAB	
O=C(CNC(=O)c1cccn1-c1ccc(I)cc1)NCC(F)(F)F	58440849	NRSBBLHXPZLVMN-UHFFFAOYSA-N	451.186	2.490	0	40	JEAB	
COC[C@H](C)NC(=O)Cn1c(=O)/c(=C/c2cccc(Br)c2)s/c1=C/C(=O)C(C)(C)C	96794488	RNJZNSPHATVKAI-LMGGCVHCSA-N	495.439	2.048	0	40	JEAB	
Cn1ncc2c(SCC(=O)NCCN3C(=O)S/C(=C/c4ccccc4F)C3=O)ncnc21	98002960	HDSDNDBWVKMBII-OVCLIPMQSA-N	472.527	2.447	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	101268038	KWEFYHLMQCAPSI-YVSFHVDLSA-N	471.620	2.444	0	40	JEAB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCCC2=O)cc1	222958020	GMFHVHXGDHKAKZ-KRWDZBQOSA-N	459.568	2.289	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@@H]12	226650438	JLMMDRVTXHWKNK-MFCZKXCZSA-N	464.268	2.023	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)NC(C)(C)C	408703539	SHAWDXNWVTXMFV-UHFFFAOYSA-N	475.567	2.497	0	40	JEAB	
CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CNC(C)=O)CCO2)C1=O	643555850	GFTILPHNWNOVEE-VWLOTQADSA-N	459.587	2.154	0	40	JEAB	
COc1cccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c1	934191	MDDTVTSFJIZUTM-GOSISDBHSA-N	459.528	2.049	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@H]1CCCO1)C(=O)c1snc(C(N)=O)c1N	6074496	BZRQBDCTZUMVMN-RHSMWYFYSA-N	477.562	2.241	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)n2Cc2ccccc2)n(C)c1=O	8775396	OFTDKQICASRYGK-UHFFFAOYSA-N	492.967	2.098	0	40	JEAB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	8861471	WVBNAODRKHVULM-AUSIDOKSSA-N	473.526	2.203	0	40	JEAB	
COc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1	8934078	SRMFGUAXRNKMFE-UHFFFAOYSA-N	452.554	2.138	0	40	JEAB	
COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9127559	AWBTXXDVEHUZJH-OAHLLOKOSA-N	476.555	2.114	0	40	JEAB	
Cc1ccc(-c2noc(CNC(=O)[C@@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)n2)cc1	9129369	WLCOOMCTMXEKNU-SFHVURJKSA-N	454.508	2.350	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)Nc1cccc(F)c1	9382028	LXPDULJAEZPEEY-UHFFFAOYSA-N	470.461	2.244	0	40	JEAB	
O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	9666835	SBNKWBCZFFNZPA-UHFFFAOYSA-N	490.951	2.404	0	40	JEAB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O	9908235	RGYMTDXAGJIAAB-OVCLIPMQSA-N	489.868	2.352	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1	12868271	JGFPEYKPVYVYFK-HXUWFJFHSA-N	473.551	2.400	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCCN1CCCC1=O	13624251	ONSHBBZKSCMARE-MWTRTKDXSA-N	498.580	2.023	0	40	JEAB	
Cc1nn(C)c(C)c1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1	14142105	VRUPZBVOEUTUIY-UHFFFAOYSA-N	473.578	2.498	0	40	JEAB	
O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	17171326	HTNUTRJUGAIOSL-UHFFFAOYSA-N	464.415	2.233	0	40	JEAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1ccccc1SCC(=O)N(C)C	17183998	OUJQOALDROKLQV-UHFFFAOYSA-N	466.537	2.441	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)CC2)cc1C(N)=O	22023688	IFEUMDUWEBSULF-UHFFFAOYSA-N	493.998	2.048	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(Cc3ccccc3)CC2)c1	22917705	GCCMCVHPNFHVDT-UHFFFAOYSA-N	450.992	2.347	0	40	JEAB	
O=C(Nc1ccc(-n2cccn2)nc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	23073523	ZNGDFDUOAIGAIK-UHFFFAOYSA-N	482.566	2.141	0	40	JEAB	
C[C@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)C1CCN(c2ccc3nncn3n2)CC1	30549579	NFWZXDFVLJJNTJ-INIZCTEOSA-N	459.510	2.109	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	35361596	ZEQPNMYWSSFFGO-OAQYLSRUSA-N	489.569	2.267	0	40	JEAB	
COC(=O)c1cc(S(=O)(=O)N2CCC(c3nnc4n3CCC4)CC2)c(Br)s1	40149769	PZUNNMOVTTVNDF-UHFFFAOYSA-N	475.390	2.403	0	40	JEAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3c(C)cccc3C)nc12	48988876	JXNWOKHAXCBEAL-GOSISDBHSA-N	490.564	2.371	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1	57414625	JQWVUOUBDARWKT-HSZRJFAPSA-N	466.538	2.307	0	40	JEAB	
O=S(=O)(NC[C@H](c1ccsc1)N1CCOCC1)c1ccc(N2CCCCS2(=O)=O)cc1	77200738	XXOSCKAYXDZELZ-HXUWFJFHSA-N	485.653	2.030	0	40	JEAB	
COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	103079653	AQOFWDOOOSLKPH-AQVRWDIJSA-N	480.473	2.366	0	40	JEAB	
COc1ccc(C(=O)NS(=O)(=O)c2cccc(Br)c2)cc1N1CCOCC1	257309869	UCSPDLLGMWCXJO-UHFFFAOYSA-N	455.330	2.413	0	40	JEAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccccn4)c(=O)n32)cc1OCC	408949839	SFDSNAFLZWSWDM-MSTPFNHUSA-N	465.531	2.211	0	40	JEAB	
CNCCCN(C)c1ccc(CCCOc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1	1772715239	DYIPUJAHKFZKFO-NRFANRHFSA-N	492.576	2.145	0	40	JEAB	
Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(I)cc3C)nc2n1	3449912	UZRLRAPGIQTEMV-UHFFFAOYSA-N	465.251	2.450	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCC(=O)c1cccs1	8672558	PWSJZJDELBVCRV-UHFFFAOYSA-N	480.564	2.222	0	40	JEAB	
O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)ccc21	9128663	RGGBFPYQJRUANC-MRXNPFEDSA-N	485.539	2.486	0	40	JEAB	
Cc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NC[C@@H]1CCCO1)n2C	9153662	FTULTOMHKYVMED-IBGZPJMESA-N	460.534	2.307	0	40	JEAB	
COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C	9329099	PNKUORFVKZYLAQ-UHFFFAOYSA-N	459.557	2.213	0	40	JEAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	9373123	HFZONHIYWJAQRF-UHFFFAOYSA-N	462.572	2.445	0	40	JEAB	
Cc1cc(O)c2c(C)c(CC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(=O)oc2c1	9410478	VUZXMLQCTBDVIX-QFIPXVFZSA-N	478.501	2.169	0	40	JEAB	
COc1ccc(NC(=O)CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1	9418469	RXHFYLRMKCKUKE-QGZVFWFLSA-N	475.567	2.250	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C1=O	9470738	RUFQHYOGXPRFNZ-RUZDIDTESA-N	450.514	2.430	0	40	JEAB	
Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(F)cc3)CC2)cc1	9714336	ZACDUPHRLNLMNT-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)C1=O	9984819	DGTVPLDCVVSOKD-QFIPXVFZSA-N	463.523	2.266	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCC(C(N)=O)CC3)c12	11696255	BVWPAMPGVYIQNB-OAHLLOKOSA-N	487.607	2.165	0	40	JEAB	
COc1ccc(C(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3OC)NC(C)=O)CC2)cc1	13085242	LCLOKZQFORMAKF-JOCHJYFZSA-N	453.539	2.172	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	15718885	DCORULOKZJVGBJ-KRWDZBQOSA-N	495.598	2.066	0	40	JEAB	
O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	19300466	ZYIIOCOMFOGLDD-UHFFFAOYSA-N	483.512	2.279	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(CN(c3nccs3)S(=O)(=O)c3ccccc3)nnc12	19425099	OIWBOQPMKXNMFF-UHFFFAOYSA-N	452.521	2.433	0	40	JEAB	
Cn1c(CCC(=O)Nc2ccc(N3CCCC3)nc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	22388746	FICFWKGMZWJFHD-UHFFFAOYSA-N	498.609	2.161	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3nc4n(c3=O)CCCCC4)cc2)C1	23112658	XJJHAUXFTHLJGZ-CALCHBBNSA-N	461.588	2.077	0	40	JEAB	
O=C(Nc1ccccc1-n1cncn1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	24749904	PNEWVDQTZKFKCL-UHFFFAOYSA-N	483.550	2.468	0	40	JEAB	
CC(C)[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	33005170	GKKXRASQLXTMNY-XMMPIXPASA-N	453.539	2.279	0	40	JEAB	
COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1	36318058	KDPMOJHQNMPVTM-IEBWSBKVSA-N	459.568	2.030	0	40	JEAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O	49735050	QRHUMUIGEZBGPG-DTQAZKPQSA-N	456.524	2.094	0	40	JEAB	
O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc2c(c1)OCO2	67870820	PCXGNRIYDZZRDK-ZFNNOLHJSA-N	490.604	2.137	0	40	JEAB	biogenic,in-vitro
COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)n2)cc1OC	223599516	HLJISQBCOJMEMC-UHFFFAOYSA-N	490.538	2.379	0	40	JEAB	
CCOC(=O)C1=C(C)N=C2N=CNN2[C@H]1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1	334161170	VLINHMJGKXGQKB-NRFANRHFSA-N	455.515	2.183	0	40	JEAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1	504255312	BBFYSJWNBAOMBW-GOIZPCHYSA-N	497.507	2.485	0	40	JEAB	biogenic
COc1ccc(N2CCN(CC(=O)N3CC[C@@H](c4ccccc4F)S(=O)(=O)CC3)C2=O)cc1	585397067	JESQJYARLTVBRY-NRFANRHFSA-N	475.542	2.465	0	40	JEAB	
CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NC[C@@H]1CCCO1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O	1776001096	AIQKLXATIRCFMG-AVSZKPBTSA-N	476.577	2.267	0	40	JEAB	
COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccc5cccnc45)CO[C@H]23)cc1	4235628	QOTYPHVHCXMQQJ-XHIHJMKYSA-N	485.518	2.305	0	40	JEAB	biogenic,in-vitro
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1O	8693989	JRZRLSLRTQZEIX-VZUCSPMQSA-N	460.508	2.380	0	40	JEAB	aggregator
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@H](C)C(=O)O	9144690	JPPMVSNCFXDOJX-VFGACAIPSA-N	471.506	2.405	0	40	JEAB	
C[C@]1(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)CCS(=O)(=O)C1	9491373	ALTWJULSQJJSCK-NRFANRHFSA-N	483.011	2.394	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)c2c(C)noc2C)cc1S(=O)(=O)N1CCCCC1	9544786	UPZVCUMEJBLCKY-UHFFFAOYSA-N	451.501	2.270	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(C)c(C)c1	9671567	FUBSEXHRXRDDBE-UHFFFAOYSA-N	462.524	2.330	0	40	JEAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)Nc1ccccc1F	10037218	CQRNRINFYLHPJK-KRWDZBQOSA-N	492.573	2.488	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(Cc3nc4cc(S(=O)(=O)N(C)C)ccc4[nH]3)CC2)cc1	12507091	SSDBKHDAQGDSJC-UHFFFAOYSA-N	491.639	2.018	0	40	JEAB	
C[C@H](OC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1ccc(N2CCCCC2)cc1	12543782	QTEKVSKNXIOWAB-INIZCTEOSA-N	458.540	2.045	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)C1	12618374	NXLNVRFCCMXUHL-INIZCTEOSA-N	461.588	2.047	0	40	JEAB	
CC(C)[C@@H](OC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)C(=O)NC(N)=O	13097459	QIVKHSUIQYEZKE-QGZVFWFLSA-N	485.921	2.334	0	40	JEAB	
C[C@H](Oc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13125942	HEEKORGXRVUMMP-KRWDZBQOSA-N	473.551	2.240	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2CCn3cccc3[C@H]2C)c(=O)[nH]c1=O	14140261	XRQZLFJLBDUBSH-GOSISDBHSA-N	464.570	2.330	0	40	JEAB	
O=C(Cn1nc(-c2cccs2)oc1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	14184263	PJUWIBZFZCHDCV-UHFFFAOYSA-N	484.559	2.251	0	40	JEAB	
Cc1c(C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)sc2nc3n(c(=O)c12)CCC3	14245519	KYSVQLIKRQQFJA-GOSISDBHSA-N	453.520	2.470	0	40	JEAB	
C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-n2cncn2)cc1	18158939	MUXGBEONCHPNFE-SFHVURJKSA-N	469.567	2.098	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	19356927	WRUFCLSUCFNVSV-AWEZNQCLSA-N	487.534	2.290	0	40	JEAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1C	20048369	YKMNGGFSVVIGNF-UHFFFAOYSA-N	489.579	2.299	0	40	JEAB	
Cn1c(=O)n(CCN2CCOCC2)c(=O)c2c1nc1n(-c3ccc(F)cc3)c(-c3ccccc3)cn21	22406083	DHHFXUIAFZZOSU-UHFFFAOYSA-N	488.523	2.277	0	40	JEAB	
Cc1ccc(-c2c(C)sc3nc(CN4CCN(CC(=O)N5CCOCC5)CC4)[nH]c(=O)c23)cc1	22798921	HBVUDOTWGJJLJN-UHFFFAOYSA-N	481.622	2.245	0	40	JEAB	
COCCn1cc(C(=O)N2CCN(Cc3ccccn3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	23108649	KXRJAJVQFUFJAE-UHFFFAOYSA-N	472.549	2.138	0	40	JEAB	
CN(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	27972653	TZNHXEKUORYICA-UHFFFAOYSA-N	451.932	2.072	0	40	JEAB	
CC[C@@H](C(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)c1ccccc1	32972013	CLTORIUIVNLOIC-LJQANCHMSA-N	471.602	2.416	0	40	JEAB	
CCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1	36387059	WGPOKKUKETWTQF-OAQYLSRUSA-N	473.595	2.422	0	40	JEAB	
C[C@@H]1CN(CCCNC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H](C)O1	48353977	KDKUKWWJEXMPEV-QZTJIDSGSA-N	457.541	2.228	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2Cc2ccc(F)cc2)n(C)c1=O	57121151	WXGGHMHIVNEXCO-UHFFFAOYSA-N	480.519	2.082	0	40	JEAB	
CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	62734725	ALJOQGXIJBNYAO-JOCHJYFZSA-N	493.995	2.324	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)N(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)CC2)c(F)c1	62736145	LURSHMZFKIQRPQ-LJQANCHMSA-N	493.626	2.428	0	40	JEAB	
COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	85408785	OIADLBBNMWHXHK-UKDJSQQHSA-N	481.936	2.243	0	40	JEAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	102398686	YFPBJAKPNHPBFJ-ZRGWGRIASA-N	472.991	2.459	0	40	JEAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@@H](C)C(=O)NC)S(C)(=O)=O	222793912	AFYIFKMQTUXALW-KRWDZBQOSA-N	461.584	2.187	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223489710	XHSKBIXQXXFZGY-OAQYLSRUSA-N	478.590	2.034	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223653992	CEAKNOMJIOUIPX-SFHVURJKSA-N	491.610	2.332	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccc2F)CC1	2710178	YNMGMBAAIQXQFW-UHFFFAOYSA-N	467.950	2.462	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)CC1	4099919	BVTMCUATVQZQGO-UHFFFAOYSA-N	490.607	2.282	0	40	JEAB	
C[C@H]1CCc2sc3c(c2C1)-c1ncnn1-c1nnc(SCC(=O)NC[C@H]2CCCO2)n1-3	9307404	KDEDPWIBKQWIFJ-NWDGAFQWSA-N	457.585	2.402	0	40	JEAB	
CCN(Cc1ccc(OC)c(F)c1)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O	9349548	VBJDXOCPLRXIMK-UHFFFAOYSA-N	493.557	2.145	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(=O)n(C)n2)ccc1N1CCCC1	9442434	IFMRINXYUPBBST-UHFFFAOYSA-N	483.550	2.442	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccc2c(c1)OCCCO2	9481844	PVYXKVJZXHOOAA-UHFFFAOYSA-N	476.526	2.483	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2S(=O)(=O)N2CCCCC2)cc1	9506756	IILZOJVMKCRORL-UHFFFAOYSA-N	451.570	2.364	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)cc1OC	9516018	WEBCNHGDNCBMDC-QHCPKHFHSA-N	455.467	2.271	0	40	JEAB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1	9581399	OYXGQKCXQTVWNC-QFIPXVFZSA-N	498.605	2.450	0	40	JEAB	
Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N(C)C	9585222	UGXWJHROGJRVJI-UHFFFAOYSA-N	451.570	2.282	0	40	JEAB	
COC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1	9633317	RGCYUCNEWBHMNL-UHFFFAOYSA-N	466.585	2.346	0	40	JEAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)C2=O	9915532	SFEVJGIKZGWQIQ-RNODOKPDSA-N	477.568	2.383	0	40	JEAB	
COC(=O)CCn1c(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)nc2ccccc2c1=O	10829706	VWHYBSASHIEDBO-FQEVSTJZSA-N	495.557	2.178	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(N3CCN(Cc4csc(-c5ccccc5)n4)CC3)nc2)CC1	12578136	GMFRORFOKTXJOG-UHFFFAOYSA-N	498.678	2.463	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCc2ccccc21	13113548	XRBWZDQMNZGOCO-UHFFFAOYSA-N	470.414	2.406	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12	13128777	SHKILMXGASXAKY-UHFFFAOYSA-N	468.457	2.328	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]42)cc1	13562115	XJVPSXCUYRESEV-LXIAHWLOSA-N	458.470	2.431	0	40	JEAB	
O=C(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	13942028	KIZVNCSPDYZSOY-SZPZYZBQSA-N	490.516	2.353	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccccc1I	14208705	FIKPDGSUDBNZJB-UHFFFAOYSA-N	468.295	2.091	0	40	JEAB	
O=C1c2ccccc2C(=O)N1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	14241287	KDGJNXJDNIDFEF-UHFFFAOYSA-N	464.341	2.009	0	40	JEAB	
O=S(=O)(c1cccc(Br)c1)N1CCN(Cn2nnc(-c3ccccc3)n2)CC1	14242269	RPFVUMKCYGALSF-UHFFFAOYSA-N	463.361	2.067	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)N=C(N2CCN(Cc3ccccc3)CC2)N1	14606979	PASXJRAFHKUPKH-IBGZPJMESA-N	455.946	2.349	0	40	JEAB	
CNC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1	15481478	RPLRTDNDJJUMDI-UHFFFAOYSA-N	484.500	2.010	0	40	JEAB	
COc1cccc([C@]2(C)NC(=O)N(NC(=O)CNC(=O)Cc3cccc4ccccc34)C2=O)c1	15514553	ITRIRPOBXJECHS-VWLOTQADSA-N	460.490	2.006	0	40	JEAB	
CCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21	15545442	NAXBHLOZXDNVSL-UHFFFAOYSA-N	456.568	2.055	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)c(=O)n(C)c1=O	18390697	VMSCHIOHZDGDDM-UHFFFAOYSA-N	470.913	2.014	0	40	JEAB	
COC(=O)c1cc(NC(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2Cl)ccc1O	20272582	UZZCTBOBYKRMPW-SNVBAGLBSA-N	452.872	2.397	0	40	JEAB	
O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1	21085310	MUSKWDJSFFEUNA-UHFFFAOYSA-N	479.986	2.379	0	40	JEAB	
C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)CC1	22765233	MUEVMKMBJUCDGP-QGZVFWFLSA-N	468.583	2.411	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2nc(-c3ccsc3)no2)CC1	23956059	WJGMPHXUYRPHPL-UHFFFAOYSA-N	462.553	2.466	0	40	JEAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1	25838715	YTGNXXQVXZSCJH-UHFFFAOYSA-N	490.607	2.147	0	40	JEAB	
CCOC(=O)Nc1ccc2c(COC(=O)c3nn(CCO)c(=O)c4ccccc34)cc(=O)oc2c1	49604854	JDMNVOHZGDEYGB-UHFFFAOYSA-N	479.445	2.421	0	40	JEAB	
CC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	57641361	JOCSDIWSRUYDCE-ICSRJNTNSA-N	484.557	2.065	0	40	JEAB	
CCOC(=O)/C=C1/SCC(=O)N1CCOC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3	97998039	VKXDGKPSSPOAMC-DEDYPNTBSA-N	471.535	2.260	0	40	JEAB	
CSCC[C@@H]1N[C@@]2(C(=O)N(C)c3ccccc32)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@H]12	100146597	DEFJFUFALZXFTQ-BINBFKAUSA-N	478.574	2.347	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(OCC)cc2)sc2cc(S(N)(=O)=O)ccc21	100877644	QPPCXFAYSNVMOG-XDOYNYLZSA-N	463.537	2.053	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@H](C)C(=O)O)c(OC)c3)C2=O)o1	108912743	JCGSGLCWDLFZSV-DKTFCQPKSA-N	474.422	2.028	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222428603	VCNSGTIBVMXDNP-HXUWFJFHSA-N	474.627	2.388	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223432023	SOEVYZCYUIJWAG-OAQYLSRUSA-N	477.583	2.023	0	40	JEAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1	224159044	SEKTWWRBCISYGP-SFHVURJKSA-N	471.579	2.329	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4cccs4)[C@@H](C(=O)NC4CCCC4)[C@@]34C=C[C@H]2O4)no1	245227174	DUYKUDNQILNNKL-DNNXHKROSA-N	482.562	2.393	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]3c3ccccc3)CC2)c1	257328180	XEMTXPBMMUGPMU-GSDHBNRESA-N	494.636	2.435	0	40	JEAB	
CCOc1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@]3(CC(=O)OC)C(=O)OC)cc1	585157892	DPOFRAREHOVEHR-QHCPKHFHSA-N	450.451	2.185	0	40	JEAB	
O=C(Cn1ccc(O)nc1=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1	643557129	HRXSABQRRCXIGD-NRFANRHFSA-N	494.592	2.354	0	40	JEAB	
Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	3296029	OHPPAPDTTNUMLK-UHFFFAOYSA-N	468.564	2.114	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)NCc1ccccc1	3339699	NVVNDPAZXQVRGA-UHFFFAOYSA-N	454.504	2.344	0	40	JEAB	
CC[C@H](Sc1cc(Cl)c(C)cc1S(=O)(=O)Nc1nc(N)nc(N(C)C)n1)C(=O)O	5729360	FGPRWXULIZEMQN-JTQLQIEISA-N	460.969	2.238	0	40	JEAB	
CCOC(=O)c1c(-c2ccccc2)n(S(=O)(=O)N(C)C)c2ccc(NS(=O)(=O)N(C)C)cc12	8753868	QEFAJVAVFJLTQN-UHFFFAOYSA-N	494.595	2.358	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1	9442504	VMYAXVMJYUZFSU-QHCPKHFHSA-N	470.551	2.049	0	40	JEAB	
Cc1cc(C)c(NC(=O)CNC(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)c(C)c1	9834292	OZAWHXXONMJJMP-LJQANCHMSA-N	459.568	2.438	0	40	JEAB	
O=C(CCn1ncc(=O)c2ccccc21)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	9836334	YOVBFZKTUNECMR-UHFFFAOYSA-N	490.951	2.335	0	40	JEAB	
CCOc1cc(C(=O)OCC(=O)Nc2cc(F)ccc2F)ccc1OCC(=O)N1CCOCC1	9883432	JQQOHKNQVYZWML-UHFFFAOYSA-N	478.448	2.397	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N1CCN(c2ccc(O)cc2)CC1	9949485	OSLQIIICVXTHAL-UHFFFAOYSA-N	494.621	2.310	0	40	JEAB	
CCc1cccc(OC[C@@H](O)Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1	10385202	NZEHPWBLPCMRDL-FQEVSTJZSA-N	477.565	2.091	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccc(I)cc2)c1	12815517	PSVPADBXWWPJNI-UHFFFAOYSA-N	489.335	2.122	0	40	JEAB	
COc1ccc(CCN2C[C@H](C(=O)NCC(=O)Nc3ccc(F)c(F)c3)CC2=O)cc1OC	13008387	QUSABGOXROQDKW-OAHLLOKOSA-N	461.465	2.128	0	40	JEAB	
Cc1cc(C)cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)c1	13070635	SBBYAJIVKADVLR-UHFFFAOYSA-N	472.611	2.328	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1	13098903	FOLFZQFBCOGWOB-ATJXCDBQSA-N	479.967	2.491	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC1)C2=O	14231884	VHQHICYMQIWPJM-UHFFFAOYSA-N	472.970	2.244	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C	14845418	AOCUXXHEAPVPQV-UHFFFAOYSA-N	497.957	2.304	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	18077745	CBEQSWYDIKCIBV-DHIUTWEWSA-N	496.564	2.241	0	40	JEAB	
CC(C)CN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1	22405571	WQVCXXXQXZIOCX-SFHVURJKSA-N	492.667	2.226	0	40	JEAB	
CCCn1c(COC(=O)CCn2nc(C)cc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	22989318	RBRYJXFTZHDEHM-UHFFFAOYSA-N	489.598	2.414	0	40	JEAB	
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCc1nnc(C(=O)NCc2ccc(F)cc2)s1	23139336	UAOAUPCFAYSLTI-ZDUSSCGKSA-N	496.615	2.005	0	40	JEAB	
O=C(c1cccnc1OCC(F)(F)F)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	24638812	KZLJKSDYVAGVQN-UHFFFAOYSA-N	453.446	2.050	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4F)CC3)n2Cc2ccccc2F)n(C)c1=O	57111117	PEUQIJCCYKAYNF-UHFFFAOYSA-N	480.519	2.082	0	40	JEAB	
COC(=O)CN1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O	101181778	GJLOWAWALOHASH-LICHFMGOSA-N	462.574	2.144	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222797732	HWNDDTKDGJGHKH-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(CN3CCCC3=O)cc2)s1	223417856	AWGPNZZPTUHIQA-UHFFFAOYSA-N	451.574	2.124	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225019478	JTZVPVDNIKIWPJ-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)s1	225087691	UXHONPQZQNGUHL-LBPRGKRZSA-N	467.573	2.232	0	40	JEAB	
CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225510499	RJNFEAQXGKOULS-JOCHJYFZSA-N	491.569	2.217	0	40	JEAB	
CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@@H](C)O)CC2=O)cc1	408616343	XUWURUCRJZFRCX-IEBWSBKVSA-N	453.539	2.425	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(S(=O)(=O)c1cccnc1)CC2	1549166138	ALQSKANHUGOYFP-QFIPXVFZSA-N	482.606	2.485	0	40	JEAB	
Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@H](C)C(=O)NCC(=O)NCC(=O)O)ccc12	2102728	QYJWXTPXHVPSMR-MRXNPFEDSA-N	466.490	2.085	0	40	JEAB	biogenic
COc1ccc(NC(=O)[C@H](CCSC)NC(N)=O)cc1NS(=O)(=O)c1ccc(F)cc1	2636242	CGLZKIIDJSGJIW-HNNXBMFYSA-N	470.548	2.364	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1	4092403	XFCCITLYTFAMGK-PXDATVDWSA-N	498.580	2.320	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2OC)nc1C	6599637	GNQWTEDHUDBVFD-UHFFFAOYSA-N	464.529	2.352	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)cc1S(=O)(=O)N(C)C	8719643	UWJUOLHIVJHENY-XMMPIXPASA-N	484.578	2.358	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccco3)CC2)cc1	8966109	GXCAQZRXUDTXOF-QFIPXVFZSA-N	481.574	2.462	0	40	JEAB	
Cc1cn2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc2n1CCCn1ccnc1	9059822	HHQBRDHKVXMIOU-UHFFFAOYSA-N	451.918	2.446	0	40	JEAB	
CCCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1	9714473	KBBVPVJFSISWJN-UHFFFAOYSA-N	475.391	2.156	0	40	JEAB	
O=C(NCCc1ccccc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	9744383	WKNYBKGBAVLDPZ-FQEVSTJZSA-N	461.559	2.234	0	40	JEAB	
O=C(OCc1cc(=O)n2ccsc2n1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	11244243	KBRKSKUWGOWDLG-UHFFFAOYSA-N	451.501	2.039	0	40	JEAB	
Cc1ccc(CNC(=O)c2ccccc2NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	12797919	RXESQCICJGJMAG-GOSISDBHSA-N	482.562	2.029	0	40	JEAB	
COCCCN(C(=O)CN1CCC[C@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13032142	MJXORZRKLCZFAX-IBGZPJMESA-N	497.621	2.435	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)N1CCCC1	13630124	MYMFPDQOOCHSLJ-WFXMLNOXSA-N	465.616	2.249	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)ccc1OC	18453297	WSLRQZOEDYKMPG-LBPRGKRZSA-N	483.568	2.070	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)cc1	19856543	XSFKNVZLVRKRNA-UHFFFAOYSA-N	455.533	2.015	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1	20108187	YDHZLRSRMDMYAY-UHFFFAOYSA-N	467.569	2.310	0	40	JEAB	
Cc1nccn1-c1ccc(CNC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	20459809	RVIFQCIWHFQCPC-MRXNPFEDSA-N	470.551	2.423	0	40	JEAB	
Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1	20638972	JIWFQPYTHNOKPP-JOCHJYFZSA-N	484.000	2.126	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	20674848	DVRYKBCLABYDNQ-GOTSBHOMSA-N	496.564	2.328	0	40	JEAB	
COc1ccc(OCc2noc(CN3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)n2)cc1	28634309	AWORRKLCFCANFH-UHFFFAOYSA-N	474.539	2.172	0	40	JEAB	
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c32)cc(OC)c1OC	40388865	AJJOVVXGKYQDKS-OCCSQVGLSA-N	471.514	2.097	0	40	JEAB	
COc1cccc(Cn2nnc3c(=O)n(Cc4nc(-c5ccc(OC)c(OC)c5)no4)cnc32)c1	44166563	JXPKKLZLHDVSOK-UHFFFAOYSA-N	475.465	2.160	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCCN(c3ccc(C(=O)OCC)cn3)CC2)cc1	57996921	LBIHVJZUODUGJE-UHFFFAOYSA-N	461.540	2.336	0	40	JEAB	
NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)CC1	84633281	AKWUNZFZIXEOPV-UHFFFAOYSA-N	472.977	2.374	0	40	JEAB	
C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223737940	YNZDVKCPYXMVQK-QGZVFWFLSA-N	469.563	2.307	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224548857	HKPGMULGFYYBET-HXUWFJFHSA-N	487.578	2.173	0	40	JEAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225377273	CMUMOXJKJCIFFM-HXUWFJFHSA-N	487.578	2.173	0	40	JEAB	
CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225407528	GKLNKVMLJXUSQH-HXUWFJFHSA-N	487.578	2.173	0	40	JEAB	
O=C(NCc1nc(-c2cccc(Cl)c2)no1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	225565548	PJVDKDFJEVSQRB-UHFFFAOYSA-N	462.915	2.341	0	40	JEAB	
COc1ccc(CN(C)[C@H]2[C@H](NC(=O)CCC(=O)O)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1	257280009	OJCCPQKFLHNTKI-CHOVIJNXSA-N	460.502	2.197	0	40	JEAB	
CNCC(=O)N[C@@H]1C[C@@H](Oc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1N(C)Cc1ccccc1	585262269	LXPKRKYHRDVZOC-WKDRNLAYSA-N	451.489	2.422	0	40	JEAB	
C[C@H]1CN(C(=O)CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)C[C@@H](C)O1	643575121	BRCJQYCXROIVGX-KDURUIRLSA-N	468.554	2.276	0	40	JEAB	
Cc1ccc2nc(COCC(=O)NCC3(O)CCN(c4ccnc5ccncc45)CC3)[nH]c2c1	2037853935	BFTVPSXJZKQBCY-UHFFFAOYSA-N	460.538	2.479	0	40	JEAB	
CC1(C)O[C@H]2[C@@H](C3N(c4ccccc4)CCN3c3ccccc3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	5462124	ZZNMJLXVXYHJTK-ZPFZUWPUSA-N	476.533	2.307	0	40	JEAB	
C[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)Nc1ccc2c(c1)OCCO2	8991135	MYWGOFACEUSTLS-INIZCTEOSA-N	477.521	2.434	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCc3ccccc3C2)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9316112	JUQPOTSWKBRDHC-DEOSSOPVSA-N	467.547	2.133	0	40	JEAB	
C[C@@H](NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1ccco1	9336632	RTLFVMRICQJJIO-CQSZACIVSA-N	478.552	2.320	0	40	JEAB	
COc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1	9518997	WZYLZPDSPSENJB-INIZCTEOSA-N	467.913	2.120	0	40	JEAB	
CCN(C(=O)CN1CCC[C@@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9671893	QHYVPMIFQFHTLI-QGZVFWFLSA-N	453.568	2.419	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1c(C)noc1C	9761747	XUHDKTTXKINQML-UHFFFAOYSA-N	453.860	2.435	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)c(C)c1	12080651	AGUBOEJECQVLDJ-IBGZPJMESA-N	479.986	2.045	0	40	JEAB	
CCCn1c(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c2)nc2ccccc21	12229399	RYZSDDCZYOTVOW-INIZCTEOSA-N	476.580	2.164	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(N)=O)cc3)CC2)c(C)n1Cc1ccco1	12903020	QKVMXBINBRUQNL-UHFFFAOYSA-N	484.578	2.034	0	40	JEAB	
O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	12936341	NCOPVVFOJVIFPK-QHCPKHFHSA-N	488.997	2.387	0	40	JEAB	
O=C(CCCNC(=O)c1ccc(Cl)cc1)OCCN1C(=O)c2ccccc2S1(=O)=O	13004632	MHFKJQZBHMBUSV-UHFFFAOYSA-N	450.900	2.238	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1	13127623	QOVJVHWNQGZNRR-UHFFFAOYSA-N	465.539	2.063	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1	13151047	KKDDHGCOSNPCCU-XMSQKQJNSA-N	493.651	2.375	0	40	JEAB	
Nc1nc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cc2s1	14240665	PNXVHAYERHGISG-UHFFFAOYSA-N	474.564	2.187	0	40	JEAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)Nc1ccccc1	18084128	XQYFMNNWDALNHX-UHFFFAOYSA-N	495.399	2.494	0	40	JEAB	
Cc1csc2nc(COC(=O)c3ccc4c(=O)n(-c5ccccc5)c(=O)[nH]c4c3)cc(=O)n12	18407422	CNSFWJLVHHUDIZ-UHFFFAOYSA-N	460.471	2.414	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccccc2)CC1	19973265	KBYXXEAIHWSNND-QHCPKHFHSA-N	475.553	2.081	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCc2cc(=O)n3ccsc3n2)c1	21578005	KYRJYIYVJVOBJB-UHFFFAOYSA-N	476.580	2.354	0	40	JEAB	
COc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	23076476	HZACJHIPMPFMFS-ZDUSSCGKSA-N	497.957	2.136	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1	23750993	JYVKIEBQRCNVRE-LBPRGKRZSA-N	451.467	2.109	0	40	JEAB	
CNS(=O)(=O)c1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2OC(F)F)ccc1OC	24724919	ADSYIGMFZNHKOV-CSKARUKUSA-N	470.450	2.400	0	40	JEAB	
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	25040670	LGLBTDAHTRKYFF-UHFFFAOYSA-N	482.381	2.499	0	40	JEAB	
CSc1nc2nc(C)c(CCC(=O)NC[C@H](c3ccc(C)o3)N3CCOCC3)c(C)n2n1	25157056	NCBCNQIIFOYAHF-GOSISDBHSA-N	458.588	2.487	0	40	JEAB	
CCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)ccc21	32736692	UMZHXMFSOOPBAW-IBGZPJMESA-N	483.546	2.102	0	40	JEAB	
CCOC(=O)C1=C(CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)NC(=O)N[C@@H]1CC	32764660	GVCRKEFIDNXTOT-UZLBHIALSA-N	456.543	2.175	0	40	JEAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1	32821592	ZEWRQNDNFJANPX-SJLPKXTDSA-N	450.582	2.368	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cc2c(c(OC)c1)O[C@H](C)C2	32842845	OUIXTBFNHVUIII-CYBMUJFWSA-N	478.523	2.073	0	40	JEAB	
O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)c2)CCN1	32915624	CBDNYCHVPIUFOL-UHFFFAOYSA-N	465.535	2.123	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC[C@@H](C(=O)NC4CC4)C3)sc2c1=O)Nc1ccc(F)c(F)c1	33141503	GKEIRPJGTYIQGP-GFCCVEGCSA-N	488.520	2.265	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(F)cc1	44946027	RVMSLUYYOYXFQP-UHFFFAOYSA-N	478.527	2.426	0	40	JEAB	
CCOC(=O)C1CCN([C@@H](c2cc3ccc(OC)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	57594740	HTHQRPGDQDZTFT-UGKGYDQZSA-N	496.568	2.067	0	40	JEAB	
O=C(Cn1nc2c3c4c(sc3ncn2c1=O)CCCC4)N1CCN(c2ccccc2F)CC1	64945729	BVPDUSWTOHWDPM-UHFFFAOYSA-N	466.542	2.472	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1	67286772	JFKMJVNHASYLRA-NRFANRHFSA-N	490.557	2.039	0	40	JEAB	
CC(C)n1cnc([C@@H]2CN(S(C)(=O)=O)c3ccc(C(=O)NCCc4ccncc4)cc32)n1	96156465	ZTLMMNJAXQJIJC-LJQANCHMSA-N	454.556	2.138	0	40	JEAB	
Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC[C@H]5CCCO5)CC4)c3CO2)cc1	97161428	XBYJZMZWNSVBLS-CTNGQTDRSA-N	453.543	2.005	0	40	JEAB	
COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)n1c(=O)n(Cc3ccccc3)c(=O)n12	100681968	HDNFNGWXOSZHOP-HUUCEWRRSA-N	453.109	2.349	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222815695	IQMHZUTYQLYGRA-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
COC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Cl	222888919	NUZSUNHIWPFBOE-UHFFFAOYSA-N	452.916	2.362	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223399938	ASGPRSIBXKKGTK-FQEVSTJZSA-N	483.537	2.293	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1	224993824	MSMAEOUYEPXKDZ-UHFFFAOYSA-N	493.607	2.482	0	40	JEAB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1	408652656	GLBBIMJXUFWEEQ-OAHLLOKOSA-N	456.451	2.025	0	40	JEAB	
CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)C1=O	409232137	OEWHIBAFCWLKNO-WOJGMQOQSA-N	467.478	2.341	0	40	JEAB	
COc1ccc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C(=O)c3cccc(F)c3)CC2)cc1	585106516	HRRWHJDXPKLVCQ-UHFFFAOYSA-N	464.497	2.179	0	40	JEAB	
Cc1cccnc1C(=O)N1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037818665	HUNDKEGRXHHUSG-AREMUKBSSA-N	462.550	2.497	0	40	JEAB	
O=c1/c(=C/c2cccs2)sc2n1CN(c1ccc(I)cc1)CN=2	2261804	WVORVJZXVSIJIZ-ZSOIEALJSA-N	453.330	2.460	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nnc2-c2cccnc2)c(C)c1	3371017	LAYGYCCREYTZMD-QGZVFWFLSA-N	457.581	2.342	0	40	JEAB	
Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O	4039475	PWMAWBPGXQJBRC-UHFFFAOYSA-N	491.335	2.224	0	40	JEAB	
CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9058151	UTGSKFOIFPXOSJ-HNNXBMFYSA-N	478.596	2.467	0	40	JEAB	
Cc1c(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)n(-c2ccccc2)n1C	9285193	XVBSKDFCKZFREK-UHFFFAOYSA-N	476.580	2.070	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1cccnc1	9304317	VMEMHCCNZFXUBU-NQIIRXRSSA-N	476.574	2.079	0	40	JEAB	
COc1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1S(=O)(=O)N1CCOCC1	9499782	SKZXBUIRWWEUNA-NRFANRHFSA-N	473.595	2.283	0	40	JEAB	
COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N4CCN(C(=O)c5ccco5)CC4)C3=O)ccc2c1	9792236	HKURYHDMALSPMA-AREMUKBSSA-N	490.516	2.193	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)C[C@H]2Oc3ccccc3NC2=O)NC(=O)N[C@@H]1c1ccccc1	9797968	SYTBENKWBFTXBD-WIYYLYMNSA-N	465.462	2.191	0	40	JEAB	
COc1cc2c(C(=O)N3CCOCC3)c(CN3CCOCC3)n(C)c2cc1Br	12427993	WXSPKYBGUZWIDM-UHFFFAOYSA-N	452.349	2.254	0	40	JEAB	
C[C@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc(-n2cncn2)cc1	12567644	AASHAGAHUSSIOX-AWEZNQCLSA-N	463.527	2.013	0	40	JEAB	
COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	13074161	LGWJDZXPTGHPRB-UHFFFAOYSA-N	459.568	2.246	0	40	JEAB	
CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1	13095409	MMMWXWVTIHDRIE-MRXNPFEDSA-N	463.531	2.336	0	40	JEAB	
CCC[C@H](C(=O)NCc1ccco1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150976	MBVVNSXCVKRSOJ-PZJWPPBQSA-N	495.573	2.190	0	40	JEAB	
CCC[C@@H](c1nnnn1CC(=O)OCC)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O	13501035	XXUBXCHLLNLDEC-FQEVSTJZSA-N	456.547	2.112	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(CNC(=O)[C@@H]2Cc3ccccc3CN2)CC1	13549612	JCCHNSQJGGOCAS-WVYIWEFDSA-N	463.578	2.436	0	40	JEAB	
Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)c1C	14232260	DIKUKMZEDJAUGG-IBGZPJMESA-N	459.568	2.471	0	40	JEAB	
COc1cccc(-n2c(S[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1	15819280	ANMIPBWOVBZPAK-LSDHHAIUSA-N	473.576	2.178	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3nccnc32)cc1Cl	16840580	YLDYWSVROBXLRV-UHFFFAOYSA-N	469.860	2.441	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCc2ccccc2C1	19973369	NVVQVAUUSWWDAP-JOCHJYFZSA-N	460.494	2.037	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@H](NC(=O)c1ccccc1F)C(C)C	19991390	DNSHWFOZNPWHOV-LJQANCHMSA-N	462.595	2.430	0	40	JEAB	
Cc1sc2nc(CN3CCN([C@@H](C)C(=O)N4CC(=O)Nc5ccccc54)CC3)[nH]c(=O)c2c1C	22804117	PGPMBVPIOQYDEU-HNNXBMFYSA-N	480.594	2.093	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1	22960339	PGMKQWBMDJKLBR-OAQYLSRUSA-N	473.551	2.386	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccccc1Cl	67287340	LTCMPLZIGWHRJC-GOSISDBHSA-N	450.923	2.285	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)COc2ccc(Cl)cc2)sc2cc(S(N)(=O)=O)ccc21	100877534	FHKXDAJFRIFERW-QOCHGBHMSA-N	483.955	2.073	0	40	JEAB	
COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O	113967115	BWWVJSMXYJIZCE-UHFFFAOYSA-N	475.567	2.353	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223653846	PPGKVWBFMRFEJT-SFHVURJKSA-N	491.610	2.332	0	40	JEAB	
COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC(C)C)cc1	225677787	HKHVAAPUDBXLQM-DZFGPLHGSA-N	455.555	2.278	0	40	JEAB	
CNc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCCN4CCCC4)cc3)C2)ncn1	257214855	CNSBUFMIJDDNPZ-VWLOTQADSA-N	468.602	2.096	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260853914	CAOOLFMVMLKEIA-JOCHJYFZSA-N	491.610	2.413	0	40	JEAB	
CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)N1CCOCC1	409010820	LQUDYKMMLOMNQV-STZFKDTASA-N	465.531	2.093	0	40	JEAB	
C[C@@]1(C(=O)N2CCN3CCn4c(C(=O)NCc5ccc(F)cc5)nnc4[C@H]3C2)CC=CCC1	585109904	JRFWEPQZSDZEEG-NTKDMRAZSA-N	452.534	2.293	0	40	JEAB	
CO[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	618073233	SUXVCWLPMZFCBT-QZMOQZSNSA-N	450.915	2.225	0	40	JEAB	
CCOCCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O	3957855	XPMMVMWXOMMPRD-RUZDIDTESA-N	483.565	2.473	0	40	JEAB	
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)O)c(O)c(C(=O)O)c(C)c1O2	4164596	VEGGRTFDFMUBPD-ONEGZZNKSA-N	472.358	2.234	0	40	JEAB	biogenic,in-vitro
O=C(Nc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc2c(c1)OCCO2	4259436	NGTGLKKNXLYDDN-YGWPLHOASA-N	451.439	2.067	0	40	JEAB	biogenic,in-vitro
Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c12	6443341	CZRCOMLRIRUASS-UHFFFAOYSA-N	459.660	2.187	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCCCCC1)OCO3	8582723	OGDDSGHWIILRTD-IIBYNOLFSA-N	452.515	2.388	0	40	JEAB	
COc1ccc(C)cc1N1CCCn2c1nc1c2c(=O)n(CCN2CCCCC2)c(=O)n1C	8708367	NWZNSYOMFQLCTB-UHFFFAOYSA-N	452.559	2.241	0	40	JEAB	
Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2C)cc1	8754077	ZQAOKDQOQRYPLL-UHFFFAOYSA-N	453.586	2.315	0	40	JEAB	
COc1cc(C(=O)Nc2ccccc2N2CCCC2=O)ccc1OCC(=O)N1CCOCC1	9502448	MSAYOQKWGBWFEX-UHFFFAOYSA-N	453.495	2.312	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc3ccc(Cl)cc3n2CCO)cc1	9508934	WBSQVPOAVJNBLD-UHFFFAOYSA-N	451.932	2.354	0	40	JEAB	
NC(=O)c1cnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)s1	9616565	VVICVTGAFAUGTA-UHFFFAOYSA-N	471.564	2.005	0	40	JEAB	
O=C(NCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(N2CCCC2=O)cc1	9993342	AUCGLKNRLMMKJY-UHFFFAOYSA-N	461.522	2.050	0	40	JEAB	
O=C1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCCC2)=NN1	12606211	CUSPGKXAILMYPV-UHFFFAOYSA-N	461.588	2.446	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCN(C/C=C/c2ccccc2)CC1	13102796	RUZLCVINTPZIGL-XBXARRHUSA-N	485.606	2.374	0	40	JEAB	
O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1cnc2ccccc2c1	13690442	YTXGPCQEKDBPEY-SFHVURJKSA-N	452.536	2.390	0	40	JEAB	
Cc1nn(C)cc1CNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12	13724782	NPCRWEDVJHAUON-UHFFFAOYSA-N	458.522	2.437	0	40	JEAB	
Cc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1S(=O)(=O)Nc1cccc(Cl)c1	14021360	XXTNEEXPFIVAGP-UHFFFAOYSA-N	491.013	2.486	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1)N1CCOCC1	14067964	HCICELIVQFTVPD-KRWDZBQOSA-N	486.637	2.139	0	40	JEAB	
Cc1ccc(N([C@@H](C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1C	14155620	WCPJDROGWCOJCA-INIZCTEOSA-N	453.586	2.492	0	40	JEAB	
Cn1nc(C(=O)NNC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c2ccccc2c1=O	15721106	AOKKOGMDKJDJRD-NRFANRHFSA-N	468.469	2.463	0	40	JEAB	
CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1	19797302	QZICGGCDQIFQIH-VXKWHMMOSA-N	462.593	2.338	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CCN2CCOCC2)Cc2cc(OC)ccc2OC)cc1	20502848	XTGMQJBTBHLAGW-UHFFFAOYSA-N	450.557	2.236	0	40	JEAB	
Cc1ccc(CN(c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)cc2)S(C)(=O)=O)cc1	22231787	WJBGAJUNVBXFOE-UHFFFAOYSA-N	459.568	2.064	0	40	JEAB	
O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	22239973	DBHAPBNXNUKHSE-UHFFFAOYSA-N	467.607	2.378	0	40	JEAB	
O=C(c1csc2ccccc12)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	24962661	WZPYDJVSTVBTRE-UHFFFAOYSA-N	472.592	2.280	0	40	JEAB	
CCCN1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)CC1	32962336	UQMCLPOTCYUEAM-UHFFFAOYSA-N	488.610	2.403	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	35354984	ZLOPCAMXDRYSGL-FQEVSTJZSA-N	489.569	2.267	0	40	JEAB	
CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)N3CCCC3)c12	39556268	AGTYEMBBCNQXSV-UNOMPAQXSA-N	468.579	2.399	0	40	JEAB	
COCCNS(=O)(=O)c1cccc(C(=O)NCCCc2nnc(SC)n2C2CCCC2)c1	40150236	MKMXGCBJLSGDHV-UHFFFAOYSA-N	481.644	2.402	0	40	JEAB	
COc1ccc(CCN2C[C@H](C(=O)N3CCN(C(=O)Nc4ccccc4)CC3)CC2=O)cc1OC	49605856	OTJPLFKCSKWOHO-HXUWFJFHSA-N	480.565	2.471	0	40	JEAB	
COCCNS(=O)(=O)c1cccc(C(=O)NCC[C@@](O)(c2ccc(C)o2)C(F)(F)F)c1	58412418	HGWGLONTHIUUQU-GOSISDBHSA-N	464.462	2.083	0	40	JEAB	
C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2OC)CC1	97756592	ODFIJWRUZXEWPN-UHFFFAOYSA-N	463.703	2.222	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1C(=O)N(CC(=O)O)C(=O)[C@H]31	105685331	FBFLAKLJZPCBTA-UOXZKQIVSA-N	456.545	2.303	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1	223210735	WBMOQADALXQABX-LBPRGKRZSA-N	476.989	2.248	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224725828	IUPABOPIVQAUHY-GOSISDBHSA-N	489.594	2.433	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225423332	GNONHKJLWUWBJM-AWEZNQCLSA-N	485.965	2.417	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225691042	OKURPGWEFUAQMH-FQEVSTJZSA-N	474.627	2.284	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCCN2CCOCC2)c(Cl)c1)c1ccccc1	408598107	ZXQJKBDPAXCGOR-KRWDZBQOSA-N	482.002	2.207	0	40	JEAB	
CC(C)(C)OC(=O)NCCCCCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1857794569	AHGIRFXHDHQVMS-INIZCTEOSA-N	486.525	2.111	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O	927664	CPBPGRMCVUXACU-UHFFFAOYSA-N	492.536	2.297	0	40	JEAB	
COc1cccc(CNS(=O)(=O)c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)c1	1342136	VJAHFOMIDMZHIF-UHFFFAOYSA-N	490.559	2.381	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1cnn(C)c1C	2787170	IGQJKIPELXTMAV-BHCQIWIZSA-N	460.918	2.243	0	40	JEAB	
COc1cccc([C@@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)C2=O)c1	3358488	JLTYSMYOEXHYTB-SFDCACGMSA-N	470.551	2.386	0	40	JEAB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1	3435747	HUYWIMWNIGKFEN-UHFFFAOYSA-N	475.505	2.431	0	40	JEAB	
CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NCc2cccnc2)nn1	8254160	YFXWOOOJYSWBIY-GPXOXTDOSA-N	459.598	2.332	0	40	JEAB	biogenic,in-vitro
COc1ccc(N2C[C@H](C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1	8908044	ACQHORFVJBHDBW-GFCCVEGCSA-N	450.542	2.393	0	40	JEAB	
O=C(CNc1cc(Cl)ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1	9120061	OGDLDAFZMSBGRS-UHFFFAOYSA-N	479.002	2.122	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCCC3=O)cc2)CC1	9417357	DLLFYSJHHBBOGR-UHFFFAOYSA-N	460.556	2.135	0	40	JEAB	
O=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	9460168	GUKIVUVSCQZSCN-IBGZPJMESA-N	494.660	2.254	0	40	JEAB	
CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1C1CC1	9593630	DIJURDMIYVVVDW-AWEZNQCLSA-N	465.601	2.316	0	40	JEAB	
CCn1c(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)nc2cc(S(N)(=O)=O)ccc21	9645697	GJQAAQJGDLCLQD-GFCCVEGCSA-N	453.590	2.343	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1	9778890	PYDKIBUOCWREEI-OAHLLOKOSA-N	479.609	2.040	0	40	JEAB	
C[C@@H](OC(=O)c1nccnc1N)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	10140120	SCQFNFZUUWKFBI-GFCCVEGCSA-N	467.935	2.071	0	40	JEAB	
COc1ccc2nc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)[nH]c2c1	12627536	KZEQIYAYHJSOPD-UHFFFAOYSA-N	482.534	2.475	0	40	JEAB	
O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	12864462	ZWGLNSOEWYYANI-UHFFFAOYSA-N	487.528	2.310	0	40	JEAB	
COc1ccc(C)cc1CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1	12883408	FLJWVQNHQFPDHG-JOCHJYFZSA-N	487.622	2.419	0	40	JEAB	
CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1	13568861	SBPFOOMUPPTDJC-UHFFFAOYSA-N	475.567	2.450	0	40	JEAB	
COc1ccccc1N1CCN(c2nc(CSc3nnnn3-c3ccccc3)cc(=O)[nH]2)CC1	13611395	HDDMHVJTAOVGOT-UHFFFAOYSA-N	476.566	2.373	0	40	JEAB	
O=C(NC[C@@H](c1cccs1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1	22007910	HKTWOMRTQJREIR-FQEVSTJZSA-N	463.625	2.339	0	40	JEAB	
CCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)ccc21	23298303	WPHDOELKLNQRHY-UHFFFAOYSA-N	450.495	2.357	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCN(Cc2ccncc2)CC1	23805261	JGIISWJGFNSMGX-VXLYETTFSA-N	454.596	2.439	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)cc1	30345467	ZTPARLLXKCBKJR-QFIPXVFZSA-N	470.507	2.089	0	40	JEAB	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@@H](O)[C@]34O[C@](OC)(OC3(C)C)[C@H](O)C[C@]4(C)[C@@H]1C2	35465373	ALJZEGCNMPANDZ-RGWBJILRSA-N	490.549	2.384	0	40	JEAB	biogenic,in-vitro
COC(=O)c1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(F)cc5)nn4ccn3c2=O)cc1	38487186	LEDNCOBXKIFIQC-UHFFFAOYSA-N	460.425	2.375	0	40	JEAB	
NC(=O)[C@H]1CC(C(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)=NN1c1ccccc1	78698670	UFNXKINOEOOXGH-XMMPIXPASA-N	483.576	2.463	0	40	JEAB	
CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	100901983	BHTSHVJHWUBXDJ-YCDBPCNHSA-N	485.587	2.414	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]4[C@@H]3C2=O)c1	107168030	LDXNJBAAYBUWAT-JTDSTZFVSA-N	468.487	2.190	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	222552965	VHPXUGXWNYNWOG-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCN(Cc2ccccc2)CC1	408605171	MUUHPJTTXGSOPC-UHFFFAOYSA-N	494.013	2.084	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccccc2)cc1	408613663	XBIHSTWGIMFKRJ-UHFFFAOYSA-N	461.584	2.119	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)CC1	409150004	XZQNGNPRIGMRMM-GOSISDBHSA-N	475.567	2.406	0	40	JEAB	
O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1)Nc1ccc(F)cc1	6147579	LTEIOBBQEHHXSY-UHFFFAOYSA-N	450.517	2.454	0	40	JEAB	
CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccc(F)cc1	8693827	YDLIAPZKDBJQDK-FQEVSTJZSA-N	495.598	2.337	0	40	JEAB	
Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c(C)n1C[C@@H]1CCCO1	9056301	FSNZMYAEPSLEBO-SFHVURJKSA-N	489.594	2.429	0	40	JEAB	
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)cc1	9057871	VUIMJEWWNNPEKR-GOSISDBHSA-N	495.623	2.408	0	40	JEAB	
COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1OC	9278131	YXULMUIMRKVQQH-UHFFFAOYSA-N	454.874	2.346	0	40	JEAB	
CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2C1=O	9315810	CNWWWSYEBFEZJT-UHFFFAOYSA-N	450.451	2.294	0	40	JEAB	
CCOc1ccc(N(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]2C=CS(=O)(=O)C2)cc1	9415844	XCAKVCRBDWPECJ-SFHVURJKSA-N	464.565	2.293	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1	9509999	NXLHKZBBDMEKGT-IRXDYDNUSA-N	495.623	2.296	0	40	JEAB	
COc1ccc(OCC(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1	9849306	VAEKQIRIECJLCJ-UHFFFAOYSA-N	463.473	2.086	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1	12676595	DLIHKCOMSLJMPH-OVCLIPMQSA-N	456.568	2.052	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	12890593	NZLBAXYGGALXHE-LBPRGKRZSA-N	463.412	2.325	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(F)c(Cl)c3)CC2)cc1OC	12923369	VAUGSCHMNPTGDM-UHFFFAOYSA-N	472.922	2.408	0	40	JEAB	
O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)NCC(=O)Nc1ccc(F)c(F)c1F	15544102	WDJGZRFRSYPWGA-UHFFFAOYSA-N	454.493	2.273	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1	16680290	GFUQYOYYMXJSEN-DMVFFGLYSA-N	477.608	2.276	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)CC1	16876807	ZTMGIKNDGBOVNV-IBGZPJMESA-N	450.495	2.186	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	19856320	XBSWKDTVDTZXMN-UHFFFAOYSA-N	453.948	2.429	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4ccccc4)CC3)cc2c1	19973331	ORDWOGBTLRJIGS-XMMPIXPASA-N	489.580	2.471	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1OC	20462367	MGUONKSLMMSWNC-HNNXBMFYSA-N	454.570	2.491	0	40	JEAB	
COc1cc2c(c3oc(=O)c(CCC(=O)N(C)CC(=O)N4CCN(C)CC4)c(C)c13)CCC(C)(C)O2	20760141	SDMCFRSOBUEFPZ-UHFFFAOYSA-N	499.608	2.379	0	40	JEAB	biogenic
CCCNC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl	21604885	JZVTZBVLULHCAH-MRVPVSSYSA-N	476.176	2.492	0	40	JEAB	
O=C(CCN1C(=O)CSc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	23330976	DUPCRURACAWOGC-UHFFFAOYSA-N	461.565	2.175	0	40	JEAB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)OCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)C2=O)cc1	23864619	YEUYJQSMOWLPOL-NRFANRHFSA-N	475.404	2.265	0	40	JEAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNS(=O)(=O)c1cc(C)ccc1C	25129933	OOYLFRQDNZWGTO-INIZCTEOSA-N	459.634	2.344	0	40	JEAB	
CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OCC	27021381	RGNDNSKNNLZXEK-KGENOOAVSA-N	465.531	2.456	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	59418418	KZEOYRWZMVYUAM-JKALPCAWSA-N	454.504	2.409	0	40	JEAB	
CC[C@@H](C)NC(=O)Cn1nc2n(CC(C)C)c(=O)c3ccc(C(=O)NC4CCCCC4)cc3n2c1=O	64581225	QSTXLTUKSQGUKX-QGZVFWFLSA-N	496.612	2.444	0	40	JEAB	
CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222973208	HFWZUMANXOSRTP-KRWDZBQOSA-N	457.552	2.165	0	40	JEAB	
CCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	223536741	BOAUIPVUZVGPDK-JOCHJYFZSA-N	461.584	2.183	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc2c(c1)OCCO2	224609547	YBMRMDNFWUPVMF-UHFFFAOYSA-N	459.568	2.136	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224669585	VICCYRNZVOKVTR-INIZCTEOSA-N	475.542	2.302	0	40	JEAB	
CN(c1ccc(OCC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1)S(C)(=O)=O	224838628	KEHUTAKFQMGHDY-UHFFFAOYSA-N	450.904	2.481	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225466912	NKRLYSAVRQVWLH-LJQANCHMSA-N	460.600	2.241	0	40	JEAB	
COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@@H](c2ccccc2)[C@@]2(CCCC(=O)N2)C1	257221576	DPQRAGGNEBURBX-BKMJKUGQSA-N	464.566	2.408	0	40	JEAB	
O=C(O)CCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1	575423443	QFCLNMXIQRHSFD-AWEZNQCLSA-N	468.391	2.272	0	40	JEAB	
COc1cc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)ccn1	585285733	MIJVROFNDUVKRD-XMMPIXPASA-N	489.956	2.283	0	40	JEAB	
CC[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C	922312	IROUCDCJWXIVTA-SFHVURJKSA-N	493.655	2.386	0	40	JEAB	
COc1ccc2c(c1)c(Cc1c(O)n(C)c(=O)n(C)c1=O)cn2C(=O)[C@H](C)Oc1ccccc1	1395470	XDDXLZBGPLSSCF-HNNXBMFYSA-N	463.490	2.451	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(Cl)cc1	3254291	MGKZUWGMVKRDHV-BJMVGYQFSA-N	478.954	2.234	0	40	JEAB	
O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	8728820	ZDXQQDWADIQVBA-UHFFFAOYSA-N	476.356	2.177	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2=O)cc1	8783508	GCVJLKCZVMSPGT-OAHLLOKOSA-N	467.507	2.278	0	40	JEAB	
CC[C@H](C)N(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)[C@H]1CCS(=O)(=O)C1	9284513	NKOXJOZXWYNXMI-HKUYNNGSSA-N	497.573	2.357	0	40	JEAB	
CN(Cc1nc2ccccc2s1)C(=O)CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	9463007	COSLQBIRIXMPOP-FQEVSTJZSA-N	466.563	2.381	0	40	JEAB	
Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)s1	9883419	JSPALQQQPFKUQY-UHFFFAOYSA-N	499.998	2.406	0	40	JEAB	
Cn1c(=O)c2c(ncn2C[C@H](O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)n(C)c1=O	10000587	MQXWFYKOYHGBCX-LJQANCHMSA-N	456.506	2.025	0	40	JEAB	
C[C@@H](OC(=O)CNC(=O)NCc1ccccc1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21	11128762	VJFZYKBDWQZZJA-CYBMUJFWSA-N	478.427	2.422	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)CCC2	12769524	RCPDRMXNQHPBQD-HNNXBMFYSA-N	474.535	2.185	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1ccc(I)cc1	12784269	WQMQGSCUTWDBLX-UHFFFAOYSA-N	468.295	2.091	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3cc(C)ccc3C)CC2)cc1	13013509	URHCCAOAVSWMSW-UHFFFAOYSA-N	474.579	2.457	0	40	JEAB	
CC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1OC	13502864	GUQVYWYJHBFDMZ-AZUAARDMSA-N	489.594	2.081	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc(OC)c1OC	13685830	SAFYHXFHPFGZCH-UHFFFAOYSA-N	484.552	2.216	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNCc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1	13717664	HRQXJBDECWIJBO-UHFFFAOYSA-N	450.524	2.434	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@@H](c1ccco1)N1CCCC1)n2C	14047944	WHVANWODEFXIIS-FQEVSTJZSA-N	473.599	2.303	0	40	JEAB	
COC(=O)C[C@H](NC(=O)[C@@H](C)N1C(=O)c2ccc(C)cc2C1=O)c1ccc(OC)c(OC)c1	14382068	ZKQFHNZKRUFRMA-KDOFPFPSSA-N	454.479	2.417	0	40	JEAB	
Cn1cc(S(=O)(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c(=O)n(C)c1=O	15327708	PELOFEYFFRWHRO-QGZVFWFLSA-N	472.954	2.329	0	40	JEAB	
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1	15989379	GDPHYVWXATZNEZ-DZFGPLHGSA-N	495.642	2.152	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)c(OC)c1	16944729	GXIDWOBMSLONPM-UHFFFAOYSA-N	464.453	2.402	0	40	JEAB	
CCOC(=O)CSc1nnc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n1CCOC	20167758	UJMDQEDRHXYROH-MRXNPFEDSA-N	468.601	2.148	0	40	JEAB	
CCOc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)ncn3n2)cc1	21027947	MIWUYKGSVJOUIX-UHFFFAOYSA-N	476.512	2.445	0	40	JEAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nc12	21981373	MJEXYQIZUOHDGY-UHFFFAOYSA-N	488.614	2.001	0	40	JEAB	in-vitro
O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(Cc2ccsc2)CC1	23417521	LOPIYOKJEZGSCN-UHFFFAOYSA-N	458.609	2.253	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4Cl)c(=O)c3s2)C1	33141186	HYIVSRLRFXGDFX-ZDUSSCGKSA-N	474.974	2.498	0	40	JEAB	
Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N4CCN(CC(=O)NCCN(C)C)CC4)c(C)c32)c1C	35375748	ZDKNDCCUGRMTAU-UHFFFAOYSA-N	496.608	2.137	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	59418426	GPJWVOBTCCPYEK-JAORQVBISA-N	465.531	2.211	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4cccnc4)CC3)O2)cc1	96036714	RFZRSSSXJQELHA-OAQYLSRUSA-N	461.522	2.133	0	40	JEAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccncc1	101475073	QLXDFHOYERAOHD-MAEOIBBWSA-N	479.002	2.252	0	40	JEAB	
COc1cc(OC)c2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1	208175076	BATXDKWSIHEAPU-JKSUJKDBSA-N	450.491	2.469	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222526351	GXWNRHFEMDBAKX-HNNXBMFYSA-N	484.981	2.255	0	40	JEAB	
CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(F)cc1)S(C)(=O)=O	225597878	XUWSJPAGDNTGKA-GFCCVEGCSA-N	462.550	2.126	0	40	JEAB	
C[C@@H](C(=O)OCCOCC(=O)OCCOCC(=O)O)c1ccc(C(=O)c2ccccc2)s1	252078529	DVUTYOJNBAHLCB-OAHLLOKOSA-N	464.492	2.287	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)Cn2c(=O)/c(=C/c3ccc4c(c3)OCCO4)s/c2=C/C(=O)C(C)(C)C)C1	585145811	SNVYIMVUILMZAN-BKXXIJEDSA-N	498.645	2.410	0	40	JEAB	
Cc1ncc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)c(C)n1	585287474	XUHSNMSDYTYSQU-DEOSSOPVSA-N	488.972	2.286	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4cccc(F)c4)C3)CC2)c1	585287657	QGQSAANMWACUGV-RUZDIDTESA-N	460.546	2.308	0	40	JEAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)/C=C/c2ccccc2)CCCCOC[C@@H](O)[C@H]1O	643551532	PBDBYKOYOXWYLC-AYXORJQWSA-N	490.641	2.339	0	40	JEAB	
CCO[C@@H](C)c1nc(CN2CCN(S(=O)(=O)c3ccc4nc(O)[nH]c4c3)CC2)cs1	1654397463	UDCAKHVAOMENJP-ZDUSSCGKSA-N	451.574	2.329	0	40	JEAB	
COc1ccc(OC)c([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)c1	1018797	DIIXAPGWEDKCKR-GOSISDBHSA-N	453.542	2.186	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1	6552093	KRVIZZNNXDEORG-UHFFFAOYSA-N	450.524	2.311	0	40	JEAB	
Cn1c(N)c(-c2c(-c3ccc(C4CCCCC4)cc3)[nH]c3c2c(O)nc(=O)n3C)c(=O)[nH]c1=O	9054040	DEUKIKOGEYUAKX-UHFFFAOYSA-N	462.510	2.318	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCc3ccc(F)cc3)nc(-c3cccs3)nc2n(C)c1=O	9411594	QRNXVLJIDHROJQ-UHFFFAOYSA-N	471.539	2.303	0	40	JEAB	
CCCNC(=O)[C@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	9460784	IJIOHOQIOSQYIH-IBGZPJMESA-N	455.646	2.160	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCCOc3ccccc3)CC2=O)cc1	9645491	LYJSNYTUMBVJFS-SFHVURJKSA-N	459.568	2.265	0	40	JEAB	
COc1ccc(-n2ccn3c(CCC(=O)N4CCN(c5ccccc5F)CC4)nnc3c2=O)cc1	9688379	ZJCDMCAEPVOHRQ-UHFFFAOYSA-N	476.512	2.309	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)nc1C	9747470	MYRVYMJXSFHQJD-UHFFFAOYSA-N	479.628	2.356	0	40	JEAB	
O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(N2CCOCC2)n1-c1cccc(F)c1	9847363	SQEWKCCIFKOLHF-UHFFFAOYSA-N	489.554	2.180	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1	9906233	FIERMLYZOREHCK-UHFFFAOYSA-N	457.549	2.261	0	40	JEAB	
CCCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	12293893	SEZJXFYCUGARJG-UHFFFAOYSA-N	456.571	2.490	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1	12467327	MJVCYWQAMXWJCR-FQEVSTJZSA-N	497.577	2.292	0	40	JEAB	
COc1ccc(NC(=O)[C@@H](C)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1OC	12686588	MTRBCFLYYPVIHP-OAHLLOKOSA-N	466.560	2.032	0	40	JEAB	
Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c2ccccc21	12783880	QQEDHIHFTFZXOD-UHFFFAOYSA-N	483.377	2.180	0	40	JEAB	
CS(=O)(=O)N1CCc2cc(C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc21	12885539	QHTDWFBXWXYXNO-UHFFFAOYSA-N	477.608	2.113	0	40	JEAB	
O=C([C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCOCC1	13163741	HSLFFKORPQOYLU-LJQANCHMSA-N	470.016	2.308	0	40	JEAB	
COC(=O)CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O	14067348	CTOCVBOQWSYMCD-AWEZNQCLSA-N	469.519	2.485	0	40	JEAB	
COc1cc([C@H]2Oc3ccc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3O[C@@H]2CO)ccc1O	14984514	FDQAOULAVFHKBX-HVHOJJEHSA-N	482.441	2.363	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCC(C2CCN([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)CC1	15084379	CNFFRMJQCVPORL-QHCPKHFHSA-N	490.670	2.325	0	40	JEAB	
C[C@H](OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)C(=O)NC(N)=O	18244076	VJRHFVBQQJSSBK-SGTLLEGYSA-N	456.886	2.289	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	19817769	ZBKGDTIHDXHAOC-GOTSBHOMSA-N	480.565	2.228	0	40	JEAB	
COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1OC	20022243	JBCXRMYVQYZLBT-KRWDZBQOSA-N	478.567	2.289	0	40	JEAB	
COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	20024995	JMKHHSSDPCVYNK-OAHLLOKOSA-N	464.540	2.224	0	40	JEAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)n1	20493405	FPDPZFKLEFOVLI-KDURUIRLSA-N	483.550	2.174	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN([C@H](C(=O)OC)c3ccccc3Cl)CC2)NC(=O)N[C@H]1CC	22806657	VWVHXFQBRVYALS-PXNSSMCTSA-N	478.977	2.080	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	32868886	HVJOPQDVTKKONU-UHFFFAOYSA-N	495.598	2.112	0	40	JEAB	
CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCCN(CC(F)(F)F)CC1	32912124	XLWSVARSWDLFQP-INIZCTEOSA-N	460.522	2.381	0	40	JEAB	
CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1cccnc1	36575811	UEWLUINCLKACEW-OAQYLSRUSA-N	476.574	2.079	0	40	JEAB	
COc1ccnc(N2CCN(C(=O)Cc3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)n1	40151718	LWMKEVVTNMUUPX-UHFFFAOYSA-N	473.580	2.239	0	40	JEAB	
Cc1csc([C@@](O)(CC(=O)N2CCN(CC(=O)N3CCCC[C@@H]3C)CC2)C(F)(F)F)n1	48333492	WZLGPTIXALOFAD-KXBFYZLASA-N	462.538	2.137	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	62734775	WQLHGYUSVHHCFE-LYCWOWIHSA-N	484.622	2.469	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC5CCCC5)CC4)c3CO2)cc1	97151725	MMLKYSKMXAHPAX-NRFANRHFSA-N	453.543	2.469	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222383570	WVDMAJAJKYWWEW-FQEVSTJZSA-N	474.627	2.388	0	40	JEAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1	222722628	ALAAZFCDHOQGBX-HXUWFJFHSA-N	462.524	2.111	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	222889100	SPLZOWUQAYZBIA-INIZCTEOSA-N	496.427	2.421	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCN1CCCCCC1	223255560	PITZOZSZEKLUFI-UHFFFAOYSA-N	467.632	2.031	0	40	JEAB	
CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1C(=O)N1CCOCC1	223864701	WZCWNEDWOSTJAC-HNNXBMFYSA-N	498.648	2.324	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223988180	HZUUBALAVXAISL-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224687472	IWGJJXMPHLOWKR-QGZVFWFLSA-N	457.552	2.083	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1cccc(Br)c1	225243782	SVXQXDUIMXPISV-OAHLLOKOSA-N	455.330	2.171	0	40	JEAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	408614997	KPNKVZJGMLRFRB-NRFANRHFSA-N	464.566	2.126	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1cccs1	409109417	DLVGVHINXMLYRI-LYHOESIGSA-N	465.556	2.491	0	40	JEAB	
COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCN(C)CC1)CC2=O	514287423	AVPDUSANGPZOFH-PXPXVXOKSA-N	498.668	2.149	0	40	JEAB	
C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCCc2cn[nH]c2)CC(=O)N1	618017734	XEUHTHGUPMKQOK-MRXNPFEDSA-N	475.977	2.322	0	40	JEAB	
Cc1nc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)cc(C2CCNCC2)n1	2037879835	SJRZAMVROZFXKH-ZCYQVOJMSA-N	495.624	2.138	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1C	3358236	NWMHBOGASGXIKF-OAHLLOKOSA-N	470.478	2.358	0	40	JEAB	
COC(=O)[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	6003397	MLEXHZTVIXNUFI-BPQIPLTHSA-N	481.615	2.038	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nc(N)nc(N(C)C)n1)n2CC	8746418	IBGRJCXPCOXOOS-UHFFFAOYSA-N	464.621	2.212	0	40	JEAB	
C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C[C@H](C)O1	9110523	ZVJIEZKQZSJUGD-RYUDHWBXSA-N	452.342	2.402	0	40	JEAB	
COc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	9244785	VSKNKFLIYCMOJX-YVLHZVERSA-N	477.520	2.026	0	40	JEAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1	9460020	GRNYIJVFGHIQFH-LJQANCHMSA-N	454.614	2.002	0	40	JEAB	
CCOc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)cc1OCC	9724151	QKQSAACNCXOJNZ-ZHRRBRCNSA-N	494.566	2.002	0	40	JEAB	
O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1	9747790	OXKWVTADRYSBNG-INIZCTEOSA-N	453.948	2.299	0	40	JEAB	
CC(C)CN(C(=O)CSc1nnc2[nH]c3ccccc3n12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	10021690	VNDJSQUAUJWGLH-UHFFFAOYSA-N	484.586	2.080	0	40	JEAB	
COCCNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)s1	12550721	ZOOXQUMHJGWBIP-UHFFFAOYSA-N	457.603	2.112	0	40	JEAB	
CC(=O)c1ccc(N2CCN(Cn3nc(C[C@H]4CCS(=O)(=O)C4)oc3=S)CC2)c(F)c1	12550869	HWAXRBRPNMXZDH-OAHLLOKOSA-N	468.576	2.304	0	40	JEAB	
Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1C(F)(F)F	12771502	HTAUZDHETDNGKO-UHFFFAOYSA-N	472.489	2.491	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	12795607	XFDOXGJXUUQZMG-ZACQAIPSSA-N	478.571	2.446	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	12850918	LRJFOODDPHGBAZ-MRXNPFEDSA-N	487.504	2.207	0	40	JEAB	
COc1cc(C(=O)O)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c(OC)c1OC	12852077	NOBNMQOPBXUONZ-UHFFFAOYSA-N	478.932	2.385	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)cc1	12984021	VIVWPKLIUUBNSU-CVEARBPZSA-N	491.541	2.436	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)NC(=O)N[C@H]1C	13134131	VZRQFRXJRPZYAO-LBPRGKRZSA-N	481.436	2.302	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCC(CNS(=O)(=O)Cc3ccccc3)CC2)cc1	13565367	JWCCIGGDAWCWAW-UHFFFAOYSA-N	451.614	2.273	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1ccccc1	14227706	WGLMZOIYVZHXFF-VBKZILBWSA-N	477.473	2.086	0	40	JEAB	
Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	14239484	OWTUVPHYXGESDA-UHFFFAOYSA-N	460.552	2.362	0	40	JEAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)N1CC(=O)Nc2ccccc21	16867249	VWNCPVNIYUUBPM-HNNXBMFYSA-N	489.525	2.143	0	40	JEAB	
COc1c(S(=O)(=O)N2CCCCC2)cc(S(=O)(=O)N2CCCCC2)c(OC)c1OC	20227855	RFVOZVCGDBSMDM-UHFFFAOYSA-N	462.590	2.062	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1	22530313	GOOXYXPWCFFKHG-VXKWHMMOSA-N	450.539	2.219	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1	33939900	XVGYFQOOQADLIK-OXOXWZTDSA-N	498.580	2.090	0	40	JEAB	
O=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)OCC(=O)N1CCC(c2ccccc2)=N1	40159219	WLWSHNIVSAAQJE-UHFFFAOYSA-N	470.334	2.452	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4C[C@H](C)C[C@@H](C)C4)[nH]c(=O)c32)c1	40388688	IQCREORWFRODAQ-NFAWXSAZSA-N	455.515	2.334	0	40	JEAB	
CCc1nn2c(=O)cc(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)nc2s1	62734743	USTSHXTYDKJMAP-UHFFFAOYSA-N	483.985	2.235	0	40	JEAB	
O=C(Nc1ccsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cnccn1	67335791	SEDCWEJFRCQLPY-UHFFFAOYSA-N	451.508	2.477	0	40	JEAB	
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222884058	IWCUHAAWCGFCCJ-HNNXBMFYSA-N	475.542	2.302	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(CC(N)=O)cc2)cc1S(=O)(=O)NCCc1ccccc1	222930046	KFQUGVMYDHICQL-UHFFFAOYSA-N	467.547	2.496	0	40	JEAB	
CCOC(=O)COc1ccc(NC(=O)[C@@]23C[C@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1	260842972	ZGLSPGLIIPJDRE-OYHNWAKOSA-N	460.508	2.184	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)NCc1ccccc1	408679353	WCXOVVHNJRPLKH-UHFFFAOYSA-N	475.548	2.073	0	40	JEAB	
CN(c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1)S(C)(=O)=O	408700966	PDUGXYJOPCEQIX-UHFFFAOYSA-N	487.987	2.009	0	40	JEAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cc2ccccc2F)CCO1)N1CCOCC1	585286199	XIOBDIFPUVDEEU-RUZDIDTESA-N	474.504	2.433	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	635739	ONHQTFXDBNSKIM-WLJFKGHSSA-N	478.526	2.342	0	40	JEAB	
CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O	8727570	FRMNETMDWJORFL-QHCPKHFHSA-N	466.519	2.493	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)NCc3cccs3)nc3c2c(=O)n(C)c(=O)n3C)cc1	9130751	ZELGEYCPUBBUPU-UHFFFAOYSA-N	469.592	2.260	0	40	JEAB	
O=C(CCN1C(=O)COc2ccccc21)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	9413649	WELZQNHPLHNUDT-UHFFFAOYSA-N	470.485	2.329	0	40	JEAB	
O=C(N[C@H]1CCOc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9740639	MJPIHTUKLCYCAQ-IBGZPJMESA-N	458.536	2.499	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)NC[C@@H]3COc4ccccc4O3)nnc2N2CCOCC2)cc1	9783204	VBDXEWXGSUZPFG-LJQANCHMSA-N	481.578	2.461	0	40	JEAB	
Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c2=O)cc1	12140423	ZTQZEHMYQHTQFE-UHFFFAOYSA-N	453.480	2.372	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)C(C)C)cc1	12779935	CAZVDJYWYZBGDT-IIBYNOLFSA-N	473.551	2.215	0	40	JEAB	
O=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	12797057	BDBRVQCRJGKSBO-RXVVDRJESA-N	487.509	2.214	0	40	JEAB	
O=C(CCN1CCSC1=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	12988014	HXHZTLNOPLWAPF-UHFFFAOYSA-N	451.492	2.097	0	40	JEAB	
CC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1	13503163	UZHNRKJYYKOGES-CTNGQTDRSA-N	495.548	2.350	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1	13727525	YCAIPXJNOHSFMK-UHFFFAOYSA-N	466.537	2.401	0	40	JEAB	
COc1cccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c1OC	13751946	YDNMBGFEUGYJMT-BOPFTXTBSA-N	455.492	2.409	0	40	JEAB	
O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccc(F)c(F)c1	15823729	MHMRTKWEBUNFEX-UHFFFAOYSA-N	450.511	2.073	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)cc2)C[C@@H](C)O1	23136897	LVMPCLAUFYTCCL-IAGOWNOFSA-N	475.567	2.204	0	40	JEAB	
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	23559642	DYOSPMPGZTZKAE-UHFFFAOYSA-N	453.465	2.394	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1	24763518	UGFQQDCGJGEXJD-JOCHJYFZSA-N	491.585	2.059	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N(C)Cc1nc(=O)c2ccccc2[nH]1	26478715	XZBYRZSTWJAPIW-ZDUSSCGKSA-N	477.974	2.286	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccccc1	30754324	HFBIWLKUAOMIOS-UHFFFAOYSA-N	460.537	2.287	0	40	JEAB	
Cc1ccc([C@H](CN2CCOCC2)NC(=O)[C@H]2CS[C@H](Cc3ccc(F)cc3)C(=O)N2)cc1	36055765	QKLYJKZORKQDMC-YTFSRNRJSA-N	471.598	2.467	0	40	JEAB	
CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)NC[C@@H]3CCCO3)c12	39556794	CLVLOHXWDMQYAT-ISRVBRPNSA-N	498.605	2.072	0	40	JEAB	
O=C(CCC(=O)c1ccccc1)NCCC(=O)OCC(=O)NC(=O)c1ccc(OC(F)F)cc1	49580898	PTPJQUCJBQOMFU-UHFFFAOYSA-N	476.432	2.257	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C)cc5)CC4)c3CO2)cc1	97943587	DYGVWIGVSSMGIH-JOCHJYFZSA-N	461.522	2.465	0	40	JEAB	
CC1CCC(N2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)CC1	253396228	DJFMAXINKOFZCM-HROONXBISA-N	485.625	2.199	0	40	JEAB	
COc1ccc(N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)c(OC)c1	260805448	DFFGQSWGUMEFKB-CQSZACIVSA-N	452.529	2.364	0	40	JEAB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)c(Cl)c1	408655027	HFWPOUKZHOJRFN-CVSRONHPSA-N	467.703	2.391	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)CC1	408713540	HGMBXQQQVMOUBT-UHFFFAOYSA-N	456.536	2.037	0	40	JEAB	
CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NC3=NCCS3)c2)cc1	3280075	MAOVYVJLWJBLPO-UHFFFAOYSA-N	473.985	2.377	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1	3288914	GNNUBRIRVVXLAT-CYBMUJFWSA-N	467.931	2.489	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c(=O)n(C)c1=O	3430309	HDQZESKYMHTUFZ-UHFFFAOYSA-N	477.550	2.157	0	40	JEAB	
CC(C)NC(=O)N1CCN(C(=O)Nc2ccccc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O	4277881	ZIJANFYGEMEEFB-SFTDATJTSA-N	486.617	2.263	0	40	JEAB	biogenic,in-vitro
COC[C@H](C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1	4356519	MKYUQMHSEIPNGO-LBPRGKRZSA-N	461.462	2.486	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(Cc3ccccc3F)n1N)CC2	8724170	UYZUWBOOVJYBSK-UHFFFAOYSA-N	457.531	2.416	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nnc(C(C)C)s3)n2C)cc1	9174106	QBPWRNBOOQZACM-UHFFFAOYSA-N	461.573	2.459	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1	9389326	CFOIGGUPCSXDOH-HOYKHHGWSA-N	469.563	2.431	0	40	JEAB	
COc1ccc(CCN2C(=O)C[C@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1OC	9613016	QHOWGWZTDXCKAE-QFIPXVFZSA-N	465.550	2.399	0	40	JEAB	
CC(C)Cn1nc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)c2ccccc2c1=O	9637137	OFUQNFWPPNCEOU-QFIPXVFZSA-N	476.533	2.319	0	40	JEAB	
COc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cccs2)c1	9746899	SGLVGXVJXICEJO-INIZCTEOSA-N	451.570	2.445	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1	10794261	RECRQVIYYWKHAQ-GJZGRUSLSA-N	458.964	2.022	0	40	JEAB	
COc1ccc(-c2nc3c4ccccc4n(C[C@H](O)CN4C(=O)c5ccccc5C4=O)c(=O)n3n2)cc1	12919165	KNRUPOJGGXMGHL-KRWDZBQOSA-N	495.495	2.377	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1COc2ccccc2O1	13134957	JZRGUUUINJDMBG-NRFANRHFSA-N	462.524	2.273	0	40	JEAB	
CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccncc1	13150855	KYESUHNIVMEKOB-NRFANRHFSA-N	472.567	2.065	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)C(=O)Nc3cccc(OC)c3)C2)cc1	13625379	XRWBGUHIOMAQRJ-DLBZAZTESA-N	475.567	2.248	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc3ccccc3c(=O)[nH]2)cc1	14227639	ODUSVPIITUHXOL-CQSZACIVSA-N	457.508	2.399	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)c1	14246351	HSFBZDWRRSAOTQ-UHFFFAOYSA-N	466.560	2.006	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1	16491390	XLIVVTULRYLNID-UHFFFAOYSA-N	451.570	2.296	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)Nc1ccc(F)cc1F	17170297	KMMWMNJONJGBGW-UHFFFAOYSA-N	466.400	2.252	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OCC	17331856	QGHIAWGSDGFJFH-UHFFFAOYSA-N	468.597	2.488	0	40	JEAB	
CCCNc1nnc(SCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)s1	19353368	NKTHGSZLPPCPCO-UHFFFAOYSA-N	452.581	2.374	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	19817741	ZPXWUTNOIXUBSQ-VXKWHMMOSA-N	466.538	2.232	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1OC	22521993	OXYBQFPJTKIODF-LJQANCHMSA-N	454.932	2.243	0	40	JEAB	
Cc1cc(O)c([C@@H](c2cccc(F)c2)N2CCN(CCO)CC2)c(=O)n1Cc1ccccn1	22697985	XHLKOGGCDKSDGM-XMMPIXPASA-N	452.530	2.144	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1	23881987	LWDBUFIZZMXNHB-VMPITWQZSA-N	477.594	2.412	0	40	JEAB	
CCc1ccc(Nc2nnc(SCC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)s2)cc1	25139043	FWKDDNCKPOOGQN-KRWDZBQOSA-N	481.669	2.268	0	40	JEAB	
Cc1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)sc2nc(Cc3ccccc3)[nH]c(=O)c12	32768097	HZGKTPBZBRRUDJ-UHFFFAOYSA-N	468.560	2.461	0	40	JEAB	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1)C(=O)N1CCNC1=O	32776104	FJGNDFOQHGRXRX-GOSISDBHSA-N	499.589	2.427	0	40	JEAB	
COCCCNC(=O)Cn1cc(/C=C2\NC(=S)N(C)C2=O)c2cc(Br)ccc21	39556790	DSKGSAYBTUGIQO-NVNXTCNLSA-N	465.373	2.244	0	40	JEAB	
COc1ccc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1N1CCCCS1(=O)=O	40266734	XMLBVKFYIYCBRZ-UHFFFAOYSA-N	470.551	2.404	0	40	JEAB	
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccc2c(c1)OCO2	71328404	IKJAYFCNZABCPC-UHFFFAOYSA-N	463.406	2.159	0	40	JEAB	
COc1cccc(CN2Cc3ccccc3[C@@]23CO[C@@H](C(=O)NCCN2CCOCC2)C3)c1	96143948	ONHOUVPMMDKVRP-AOYPEHQESA-N	451.567	2.144	0	40	JEAB	
O=C1[C@@H]2[C@H](C(=O)N1c1cccc(O)c1)[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(c4cccc(O)c4)C(=O)[C@@H]3[C@H]12	100088196	QFYHQOVFUCVDIL-XLCLMAPBSA-N	456.454	2.071	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)cc3)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	100431818	JXUALDMYKAGFGU-FGOOLWONSA-N	485.556	2.400	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(N(C)C)cc2)[C@H]31	170612510	FBHZBLHSTRRTPG-AFIPUZIWSA-N	499.614	2.449	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222425638	KSMVXNALIUCPEE-HNNXBMFYSA-N	453.511	2.203	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	222528513	GJYLFSVWXYJDRD-AWEZNQCLSA-N	463.943	2.038	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222898918	RIFXFGWDIGJRQE-OAHLLOKOSA-N	469.966	2.451	0	40	JEAB	
C[C@@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223892620	AALQNMSXCJMHQG-CQSZACIVSA-N	458.989	2.383	0	40	JEAB	
COc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225679081	UHEHAMPBCMICEV-KRWDZBQOSA-N	487.578	2.172	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN3CC[C@H]4[C@@H]3CCCC(=O)N4Cc3ccccc3)ccc21	257333301	YBAGSYWVTLVKJU-VXKWHMMOSA-N	461.566	2.471	0	40	JEAB	
C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1cc(C2CC2)nn1-c1ncccn1	521763102	UDMSUYFPYPRCKU-XMMPIXPASA-N	457.494	2.477	0	40	JEAB	
Cc1ccccc1N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3cccc(F)c3F)C2)CC1	585286872	JSCDDQMWUFOGQT-DHLKQENFSA-N	462.537	2.481	0	40	JEAB	
COC(=O)CNC(=O)CN1C(=O)N(c2ccccc2)[C@@H](N(O)C(=O)Nc2ccccc2)C1(C)C	8666120	ZTJYVXFXSNSMOZ-FQEVSTJZSA-N	469.498	2.246	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1	9335203	ZUAHQRBAFDRGND-RMKNXTFCSA-N	487.461	2.481	0	40	JEAB	
O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1	9438656	CNKMXOCHYHEJNY-UHFFFAOYSA-N	491.500	2.330	0	40	JEAB	
Cc1ccc(NC(=O)COc2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCOCC1	9454035	UQFORWQZBAXTFU-UHFFFAOYSA-N	473.551	2.160	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)cc1	9545732	GFDHIGQIUQQGHO-UHFFFAOYSA-N	476.584	2.432	0	40	JEAB	
COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1	9590790	KCJFGQBQOYVSQQ-IDJPSDCMSA-N	465.506	2.287	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21	9601942	OOVZMZTTYVSZSJ-UHFFFAOYSA-N	459.499	2.370	0	40	JEAB	
NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	9666580	UKIJEFREDTXIIQ-UHFFFAOYSA-N	471.944	2.080	0	40	JEAB	
COC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1	10273644	OWDUWKLMZVLHLF-SFHVURJKSA-N	484.889	2.448	0	40	JEAB	
C[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)C1	12289105	UJSNKMKZCBRHIZ-GXTWGEPZSA-N	482.368	2.406	0	40	JEAB	
O=C(c1c[nH]nc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12529927	PUGYVKFLHKVVTI-UHFFFAOYSA-N	468.535	2.385	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)C(C)(C)C)cc1	12561070	CTNRSNQLPOLYGP-UHFFFAOYSA-N	481.596	2.083	0	40	JEAB	
Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1S(=O)(=O)N(C)C	12680567	VIYBRGDSVDVUFM-QGZVFWFLSA-N	471.535	2.273	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CN3C(=O)CCOc4ccccc43)CC2)cc1	12815101	KLGMFGPOJDTPQB-UHFFFAOYSA-N	457.552	2.034	0	40	JEAB	
Cc1cc(NC(=O)[C@H](OC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c2ccccc2)no1	12997834	IHMXRVJZQUSQDS-HXUWFJFHSA-N	468.491	2.335	0	40	JEAB	
CCOc1cc(C(=O)NCc2ccc(C(=O)OC)cc2)ccc1OCC(=O)N1CCOCC1	13000074	SRGDZYYIMPHGJW-UHFFFAOYSA-N	456.495	2.040	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(=O)NC(C)C	13629782	ADXIJZIWTKMFDM-JXFKEZNVSA-N	453.605	2.151	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	13688603	POGFYQBZEKHLPJ-UHFFFAOYSA-N	465.597	2.429	0	40	JEAB	
Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1	16699210	BFZHPKKIFGAUJI-UHFFFAOYSA-N	471.992	2.301	0	40	JEAB	
CCCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O	17286130	HVCZECTTWZTKLU-UHFFFAOYSA-N	494.548	2.270	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2ccc(C)cc2)cc1	19943151	GZWYBIOEPPVLLZ-UHFFFAOYSA-N	461.584	2.037	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	21762854	OWURFGVBXBVMSM-UHFFFAOYSA-N	486.472	2.146	0	40	JEAB	
COc1cc(OC)cc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(C)cc4)c3=O)n2)c1	23126556	TVPZCYSPYKWFIL-UHFFFAOYSA-N	459.466	2.460	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1nnc2ccc(C(F)(F)F)cn12	32843003	UGZDZXMIVBHNJO-SNVBAGLBSA-N	461.853	2.385	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1C	33325772	ZEYKYLODZXNGKK-FQEVSTJZSA-N	480.594	2.279	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1	35413521	KFFMHMTZOYRTMM-SFHVURJKSA-N	457.596	2.195	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1	38568398	PJFCNGKOWINMSQ-UHFFFAOYSA-N	475.976	2.147	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CS(=O)(=O)N2CCCC2)cc1	44948296	MGPYFOTVLCLGOM-UHFFFAOYSA-N	457.552	2.337	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1	67286116	XXIPJUMGUUIGGJ-HXUWFJFHSA-N	474.464	2.187	0	40	JEAB	
COc1cc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)ccc1OCC(C)C	96115132	AXBWTEMTYWVJJJ-UHFFFAOYSA-N	474.462	2.212	0	40	JEAB	biogenic
CN(C)C1CCN(C(=O)c2cn(-c3nc(CNCc4cccnc4)c4ccccn34)cn2)CC1	96267087	UPQWJXNGYBGGCN-UHFFFAOYSA-N	458.570	2.371	0	40	JEAB	
CSCC[C@@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O	96924577	SOMPFDSHVDNWIO-KSZLIROESA-N	467.613	2.172	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)O)C(=O)[C@@H]34)[C@H]12	169683302	FBFLAKLJZPCBTA-OAFJMDAPSA-N	456.545	2.303	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223433375	UKGLWRJUTAPNAS-HXUWFJFHSA-N	491.610	2.332	0	40	JEAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCN(Cc2ccccc2)CC1	224478157	LKPHVSAETPZFFE-UHFFFAOYSA-N	487.622	2.115	0	40	JEAB	
CC(=O)N1CCN(Cc2ccc(OCCN(C)C)cc2)C[C@](O)(COc2ccc(C)cc2)C1	2037931680	LOXORLSOWXWXHK-AREMUKBSSA-N	455.599	2.410	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O	798869	PNWUJBLDVMETJN-UHFFFAOYSA-N	453.499	2.352	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1	2637667	AHYUCVHZFCBXBL-UHFFFAOYSA-N	454.434	2.248	0	40	JEAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)n1	9373291	SHSSACSHIFYULI-UHFFFAOYSA-N	476.536	2.466	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1	9384171	RJWVENXFERXGNH-UHFFFAOYSA-N	474.535	2.000	0	40	JEAB	
COC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)sc(C)c1C	9492789	MPZPUBKBTUMPCP-UHFFFAOYSA-N	474.583	2.497	0	40	JEAB	
Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)NC[C@@H]4CCCO4)s3)CC2=O)cc1	9517913	JIFKKJZKFBQWER-HOCLYGCPSA-N	475.596	2.225	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3nc(C)c(C)s3)n2C)cc1	9615170	YERAIRRBXUZVRX-HNNXBMFYSA-N	476.584	2.091	0	40	JEAB	
C[C@@H](NC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(-n2ccnc2)cc1	9714794	ZHMTXDBFULPIQZ-MRXNPFEDSA-N	460.581	2.375	0	40	JEAB	
O=S(=O)(N[C@@H]1CCSc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9740326	QETDQTCOKQJIGU-GOSISDBHSA-N	454.595	2.223	0	40	JEAB	
CS(=O)(=O)N1CCCc2cc(C(=O)Cn3cnc4c(cnn4-c4ccccc4)c3=O)ccc21	9950869	LOIAGKQOVNIMSL-UHFFFAOYSA-N	463.519	2.177	0	40	JEAB	
Cc1cccn2cc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCOCC3)nc12	11394706	SJQSIMXUJBLRFR-UHFFFAOYSA-N	458.540	2.087	0	40	JEAB	
CC(=O)Nc1ccc(C(=O)C[C@]2(O)C(=O)N(CN3CCC4(CC3)OCCO4)c3ccccc32)cc1	12364345	RSHWCJANGHBHSM-AREMUKBSSA-N	479.533	2.249	0	40	JEAB	
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	12767028	JGRSKSPWOUNYMR-GOSISDBHSA-N	450.992	2.147	0	40	JEAB	
O=C(N1CCOCC1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1	13083588	RELFHICDPKKVCQ-HNNXBMFYSA-N	457.922	2.260	0	40	JEAB	
O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1	14014813	POFMMFQMBSXRFG-MRXNPFEDSA-N	462.919	2.025	0	40	JEAB	
O=C(N[C@H](CN1CCOCC1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	14083845	HHJCFEHVVLOFMZ-VQTJNVASSA-N	463.625	2.339	0	40	JEAB	
COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	17599256	ATFQSTWBVPROKZ-UHFFFAOYSA-N	484.534	2.461	0	40	JEAB	
CCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	19940546	KMDVQWPLUZTCSM-UHFFFAOYSA-N	474.627	2.498	0	40	JEAB	
CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	20107587	GPVOOMNPDFYNKR-UHFFFAOYSA-N	450.536	2.463	0	40	JEAB	
COCCN1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	20757377	ZRQRINDWSNDLFI-GFTAFNIFSA-N	478.936	2.431	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(Cc3nc(C(C)C)no3)CC2)NC(=O)N[C@@H]1c1ccccc1	23186084	ASBPXDFTZPPBMC-OAQYLSRUSA-N	468.558	2.182	0	40	JEAB	
O=C(c1ccncc1)N1CCN(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1	23936981	ZUNSIJGPMCKWEK-UHFFFAOYSA-N	455.518	2.293	0	40	JEAB	
CC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(F)cc2)s/c1=C\C(=O)c1cc(OC)cc(OC)c1	33497308	IFBPMDYJVOGUCE-WYRVBDIASA-N	498.576	2.473	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCC3=CCCCC3)CC2)cc1OC	36384501	FKDKDUOUYNGVGH-UHFFFAOYSA-N	451.589	2.017	0	40	JEAB	
COc1ccc(CCNC(=O)CN(CC(N)=O)Cc2ccc(Br)cc2)cc1OC	40152855	ZSPLCNCUQCLFEO-UHFFFAOYSA-N	464.360	2.113	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3C[C@H]3CCCO3)cc2c1	57607878	HLNNOOZJLXGCRY-HXUWFJFHSA-N	450.499	2.498	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1cccs1	98086663	ZDQQISSRDBEIMG-MUMAZLPKSA-N	454.529	2.256	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccnc2)[C@H]31	102026597	KTTHAKJMLPSJHY-YFTZPGNNSA-N	471.560	2.170	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	223041571	XCHOMAAWEQRZTP-OAQYLSRUSA-N	460.600	2.161	0	40	JEAB	
CCOc1ccccc1CCCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1	223259123	MRYSQFRCFAXULF-UHFFFAOYSA-N	450.557	2.472	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223665485	VPDZLTBGBJESBK-GOSISDBHSA-N	489.594	2.086	0	40	JEAB	
Cc1ccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1	224479701	JNYCRJQBYKUUIP-LJQANCHMSA-N	462.568	2.287	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)CC1	408587516	DHWGLTPOBSKFBZ-UHFFFAOYSA-N	473.979	2.050	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl	408595498	QMXSQXGGKMEGCQ-UHFFFAOYSA-N	468.915	2.165	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccccc2)c1	408622055	AKMWBIUSVCRVJS-UHFFFAOYSA-N	458.540	2.302	0	40	JEAB	
CCOC(=O)N1CCC(O)(CN2CCOC[C@](O)(COc3cc(C)cc(C)c3C)C2)CC1	585281859	CWHMGMNNIJXCGX-DEOSSOPVSA-N	450.576	2.037	0	40	JEAB	
CCCNC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCOc2ccccc2C(=O)N1	1615154348	FNESZBRJAWVXQA-SFTDATJTSA-N	488.629	2.301	0	40	JEAB	
COc1ccc(C(=O)N2CCc3ncnc(O)c3C2)cc1S(=O)(=O)Nc1ccc(C)cc1	1633273253	OXBBWMCBKNKEQP-UHFFFAOYSA-N	454.508	2.499	0	40	JEAB	
C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C[C@H](C)O1	10248492	GJYLMKBRGHTJKP-KBPBESRZSA-N	486.623	2.449	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1OC	10793992	DVQZPRKZCQNBJS-JTQLQIEISA-N	451.526	2.436	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1	12178715	XVFZVJGRLWDVNP-HNNXBMFYSA-N	498.561	2.376	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1OC	12371347	WLLZCSGOEJWZGW-UHFFFAOYSA-N	451.479	2.130	0	40	JEAB	biogenic,in-vitro
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	12548739	RBHRHUGJYYGXBV-UHFFFAOYSA-N	493.607	2.134	0	40	JEAB	
CS(=O)(=O)CC[C@@H](C(=O)NCCSCc1ccccc1F)N1C(=O)c2ccccc2C1=O	12749718	GBOMCSHKQGWCKY-IBGZPJMESA-N	478.567	2.275	0	40	JEAB	
Cn1nc(C(=O)N2CCOCC2)cc1C(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1	13961545	IBHTZCJYEGNEBF-UHFFFAOYSA-N	466.369	2.157	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2cc(OC)c3c(c2)OCCO3)N2CCOCC2)cc1OC	22702866	HTOCVXRXBZHZQW-SFHVURJKSA-N	458.511	2.287	0	40	JEAB	
O=C(c1cc(N2CCOCC2)ccn1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	23995309	FKXNXASYBUQCNO-UHFFFAOYSA-N	466.563	2.218	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCCN(c4ncccn4)CC3)c[nH]c2c1	31817921	XJDNWAZNOJYWQK-NRFANRHFSA-N	466.498	2.099	0	40	JEAB	
CCc1ccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC2=O)cc1	33000440	BJPIIVZYCPOSPO-GOSISDBHSA-N	459.543	2.274	0	40	JEAB	
Cc1nc2c(C(=O)N3CCC(C(N)=O)CC3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1	35683002	BMRVVHVXNJDLDI-HNNXBMFYSA-N	487.607	2.165	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccc2c(c1)OCCO2	36259496	DKUIYEQLXTXENQ-UHFFFAOYSA-N	485.484	2.422	0	40	JEAB	
C[C@@H]1[C@@H](NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CCC[C@H]1C	102398690	YFPBJAKPNHPBFJ-VCBZYWHSSA-N	472.991	2.459	0	40	JEAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222648068	LJFFCNFGNXNKBI-MRXNPFEDSA-N	457.552	2.163	0	40	JEAB	
COCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222859791	ZGTKLBKPTFMYDN-LJQANCHMSA-N	493.601	2.157	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223212660	IHVPFIGMHUGOOG-LJQANCHMSA-N	479.574	2.462	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223452016	BNZZZDQJCNPNFJ-HXUWFJFHSA-N	487.578	2.173	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	622927	WNBPZUSQXYREBF-JAORQVBISA-N	466.490	2.473	0	40	JEAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cn3nnc4ccccc4c3=O)C2=O)cc1	2627163	ZOEAPPKAAXBMPH-UHFFFAOYSA-N	471.473	2.262	0	40	JEAB	
COc1cc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC	3352307	SIOZYANRPDHZHU-UHFFFAOYSA-N	472.281	2.326	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N1CCN(C(=O)c2ccco2)CC1	9168990	RTYJVRZZNQDGPT-UHFFFAOYSA-N	477.359	2.205	0	40	JEAB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)o1	9396751	GYKRECVNQXWVQK-XSFOEPMVSA-N	469.519	2.300	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc([C@H]3COc4ccccc4O3)o1)n2C	9512662	KKYYUHPERGFSJN-CQSZACIVSA-N	470.511	2.411	0	40	JEAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1	9513083	DFAULHLDINGZRG-OAHLLOKOSA-N	495.026	2.430	0	40	JEAB	
Cc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1	9518669	ZHDFHZPWHSZAAD-UHFFFAOYSA-N	489.579	2.289	0	40	JEAB	
O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	9690857	YIHURZLKNFGLCE-UHFFFAOYSA-N	470.551	2.283	0	40	JEAB	
CC1=NN(CCN2CCC(Cc3ccccc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C	10108926	BDMUWUMRKYAJIH-SFHVURJKSA-N	463.586	2.145	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cc(-c2ccc(C)cc2)n[nH]1	11494245	XEOUHSAHMGZNCT-UHFFFAOYSA-N	472.523	2.440	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCC(C(N)=O)CC3)c12	11696147	RVEAXBCURSMCCF-GOSISDBHSA-N	481.578	2.104	0	40	JEAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1OC(C)C	11858345	OMGGEIIUSPWKKV-UHFFFAOYSA-N	454.526	2.350	0	40	JEAB	
CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)c2)C1=O	12003631	GDNIUCSSOPNBSQ-UHFFFAOYSA-N	479.942	2.234	0	40	JEAB	
C[C@@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccco1	12511218	SCRGOZXZHJNEFH-QGZVFWFLSA-N	462.572	2.190	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)c1	12689241	NYWPWHUPSOGMDC-HXUWFJFHSA-N	453.520	2.266	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1	12817424	PPNBRFDROWIVLW-UHFFFAOYSA-N	480.486	2.289	0	40	JEAB	
COc1ccc(CCNC(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1	13063593	SUBMJEUFKOVEOH-UHFFFAOYSA-N	485.528	2.379	0	40	JEAB	
Cc1ccc(Cc2c(O)nc(SCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)[nH]c2=O)cc1	15957969	DNHIOEQKHXRSER-ZWKOTPCHSA-N	478.574	2.274	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2Cc1ccccc1Cl	20354947	WDJTUVYCBIZIAN-UHFFFAOYSA-N	478.984	2.443	0	40	JEAB	
CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)cc1	20494048	HXCBZOJPXJIQLO-UHFFFAOYSA-N	455.558	2.396	0	40	JEAB	
CC(C)c1ccc(OCC(=O)N2CCN(CCNC(=O)c3ccc4c(c3)OCO4)CC2)cc1	20891193	SIPTZJMHXHVIGR-UHFFFAOYSA-N	453.539	2.492	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)c(OC)c1OC	21409295	YMTGFQFOKYVYIZ-UHFFFAOYSA-N	477.508	2.455	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)n[nH]2)cc1S(=O)(=O)N(C)C	21806307	LQWNHXFZCQTZQH-UHFFFAOYSA-N	487.557	2.437	0	40	JEAB	
O=C(CN1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1)NC[C@@H]1CCCO1	22807778	YCROQSBUGMCSDP-HNNXBMFYSA-N	473.624	2.126	0	40	JEAB	
COc1cc(NC(=O)[C@H](C)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc(OC)c1	36385530	DJGZAEBYGBUOAD-KSFYIVLOSA-N	455.511	2.015	0	40	JEAB	
CC(C)CCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C	57010954	WVQUKZBKKIFQEV-UHFFFAOYSA-N	458.994	2.455	0	40	JEAB	
CCn1c(CN(C)Cc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	57303488	SQXBRGCAKXOGLI-UHFFFAOYSA-N	472.567	2.438	0	40	JEAB	
CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4)CC3)ccc2c1=O	58013910	ZBIJKOHWXGXJLH-UHFFFAOYSA-N	463.582	2.432	0	40	JEAB	
COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O	67205604	WLZQVBJILQUSRU-UHFFFAOYSA-N	479.514	2.327	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)CC1	69508669	WHCPLOBUWVBSRS-ZDUSSCGKSA-N	469.585	2.360	0	40	JEAB	
COC(=O)c1ccc(N2CCCC2)c(NC(=O)C(=O)N[C@@H](c2nnc3n2CCC3)C(C)C)c1	95394001	CZVQKGVXMGUHOJ-LJQANCHMSA-N	454.531	2.063	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224204679	VSNLNEPSECTUDB-IBGZPJMESA-N	457.552	2.083	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224617414	QARBSHLHOPWEKI-JOCHJYFZSA-N	474.627	2.285	0	40	JEAB	
CC(=O)N[C@@H](CC[S@@](C)=O)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1	257255307	KGZNKNYFQMLGJC-RDNGZQKTSA-N	462.612	2.426	0	40	JEAB	
Cc1cc(C)n(CCCC(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4ccncc34)C2)c(=O)n1	257296836	REOBVZHDNACDOS-VWLOTQADSA-N	464.570	2.073	0	40	JEAB	
Cc1ccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)c(F)c4)C3)CC2)cc1	585287319	MLLQNYYDUUTXGH-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
O=C(N[C@H](c1ccccc1)c1nn[nH]n1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	618487284	OVCDVQMCTDMPFQ-JOCHJYFZSA-N	480.594	2.385	0	40	JEAB	
CN1CC2(CCN(C(=O)CCc3ccccc3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	643574160	GDJDLLMMHZTQGD-BJKOFHAPSA-N	480.605	2.433	0	40	JEAB	
COc1ccccc1[C@@H]1CN(C(C)=O)CCN1C(=O)c1ccccc1OCCN1CCOCC1	1615526551	SFMJPUSUZNZEBT-QHCPKHFHSA-N	467.566	2.452	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1C(=O)O	1772591818	QWDGHKYGPIHCIE-UXHICEINSA-N	453.495	2.475	0	40	JEAB	
O=C(c1cc2ccccc2o1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2	2332243067	HAXGWHWGCAACNT-KRWDZBQOSA-N	451.504	2.491	0	40	JEAB	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O	3871889	JIRBAUWICKGBFE-ISHFTEKXSA-N	494.569	2.496	0	40	JEAB	biogenic,world
Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCCN(C)C)cc2c1	6408084	DKAOWBSNCFFOBQ-UHFFFAOYSA-N	459.660	2.187	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3C3CCCC3)CC2)c1	9155091	HUGMGFRRYRODNQ-UHFFFAOYSA-N	464.617	2.030	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)Nc2c(C)nn(C)c2C)c(=O)c2c1ncn2Cc1ccccc1	9338207	NPXPFLZIIYMOKB-UHFFFAOYSA-N	463.542	2.197	0	40	JEAB	
CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1cccnc1	9340802	BGYWYOREWJICEH-CTNGQTDRSA-N	490.651	2.037	0	40	JEAB	
Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)n1C1CC1	9604694	PQAWPYSLMFOHGW-UHFFFAOYSA-N	495.627	2.460	0	40	JEAB	
CSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2sc(C(=O)O)c(C)c2C(=O)O)CC1	9728369	FJZJVCRJHCYDSG-UHFFFAOYSA-N	484.577	2.322	0	40	JEAB	
O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	10777913	NWQODKNSJCEERR-DENIHFKCSA-N	490.553	2.370	0	40	JEAB	
O=C([C@@H]1CN(C(=O)CCN2C(=O)CSc3ccccc32)c2ccccc2O1)N1CCOCC1	12692166	ICTUPVHATAVDAF-FQEVSTJZSA-N	467.547	2.168	0	40	JEAB	
C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C[C@@H](C)O1	13115737	ZCAUKBQAGLPWTO-TXEJJXNPSA-N	452.342	2.402	0	40	JEAB	
CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	13146444	MDMPLMMGURAGKT-KBPBESRZSA-N	450.513	2.144	0	40	JEAB	
CC[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1	13503347	JSYOKPZQYVQDII-UNMCSNQZSA-N	491.585	2.207	0	40	JEAB	
COC(=O)c1cccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1	13676233	LVRQXMXJHIZPRR-UHFFFAOYSA-N	488.303	2.483	0	40	JEAB	
Cc1ccc(NC(=O)[C@H](C)N(C)CCOc2ccccc2F)cc1S(=O)(=O)N1CCOCC1	15046940	SYYCCQCEXVSLLX-SFHVURJKSA-N	479.574	2.493	0	40	JEAB	
COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1	15786560	LSTGIPTYMQMXJR-UHFFFAOYSA-N	451.976	2.159	0	40	JEAB	
Cc1cccc(C)c1OCc1nnc(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)n1N	21628964	OFIFYJHRGHGUTB-UHFFFAOYSA-N	486.623	2.326	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)CC1	23211696	WZOLELHRZNUQRP-UHFFFAOYSA-N	486.594	2.112	0	40	JEAB	
COc1cc(OC)cc(C(=O)N2CCN(C(=O)CCCn3cnc4ccccc4c3=O)CC2)c1	32800685	XEOJANMVRWPKSG-UHFFFAOYSA-N	464.522	2.179	0	40	JEAB	
COC(=O)[C@@]1(O)[C@@H](OC(C)=O)CC[C@H]2[C@@]3(C[C@H](c4ccoc4)OC3=O)C(C)=CC[C@]21C(=O)OC	35454716	NOSUBWMAOPEEBW-ZHDAKLQASA-N	476.478	2.009	0	40	JEAB	biogenic,in-vitro
CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1	35681216	WDOGISGEWWRHRX-UHFFFAOYSA-N	452.989	2.403	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1	40146723	YMZNCEMCSGZASH-DNVCBOLYSA-N	451.479	2.407	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(CCCOCC(F)(F)F)CC1)C2=O	48260354	GOKYHQOPYYERAE-KKSFZXQISA-N	476.540	2.236	0	40	JEAB	
Cc1sc2nc(CCC(=O)N3CCN(CC(=O)N4CCCC[C@@H]4C)CC3)[nH]c(=O)c2c1C	58009236	GHBVGPGEQCGSMY-HNNXBMFYSA-N	459.616	2.079	0	40	JEAB	
CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	62734726	ALJOQGXIJBNYAO-QFIPXVFZSA-N	493.995	2.324	0	40	JEAB	
Cc1ccc(NC(=O)Cn2c(=O)n(C)c(=O)c3sc(N4CCCC4)nc32)c(Br)c1	67226407	XONODKSHQXWFME-UHFFFAOYSA-N	478.372	2.467	0	40	JEAB	
O=C(NC[C@@H](O)c1ccoc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2	77101349	QIYIHQJHRPESGP-GOSISDBHSA-N	475.548	2.271	0	40	JEAB	
COC(=O)C1(Br)C2=CC=CC=C1[C@@H]1C=C[C@@H]2n2c(=O)n(-c3ccccc3)c(=O)n21	105027337	OUOPOONLCFPQQU-IRXDYDNUSA-N	454.280	2.196	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3C=C(C)[C@H](n4[nH]c(=O)n(Cc5ccccc5)c4=O)C[C@H]3C2=O)cc1	253592692	ZSJHJZNFPDLKGH-NJDAHSKKSA-N	460.490	2.092	0	40	JEAB	
O=C(C[C@H]1CN(C(=O)CCn2ccnc2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1	257303126	SFXBPJOBCBHTPJ-RXVVDRJESA-N	460.962	2.472	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1	408664771	ZXBQNMLSBTZJFY-OAHLLOKOSA-N	474.311	2.433	0	40	JEAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)c(C)c2)cc1	408675245	TXAKCVCIAXXDRL-UHFFFAOYSA-N	491.610	2.412	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2cc(Cl)ccc2-n2cccn2)c1	502741896	ZBJIVRQHLSKAPM-UHFFFAOYSA-N	463.947	2.357	0	40	JEAB	
COc1ccc(CN2C[C@@]3(CCN(C(=O)c4cc[nH]n4)C3)Oc3ccccc3S2(=O)=O)cc1	585091861	QYLZCMIVOAMGGP-QHCPKHFHSA-N	468.535	2.287	0	40	JEAB	
CN1CCC2(CCCCN(C(=O)c3ccc4[nH]ccc4c3)CC[C@H](O)[C@H](O)COC2=O)CC1	643580900	XZMWTDWPOPMCAG-FCHUYYIVSA-N	457.571	2.161	0	40	JEAB	
COc1cc2ncn([C@@H]3[C@@H](O)[C@H](NC(=O)Nc4ccc(F)cc4)[C@H]4CO[C@@H]3O4)c2cc1OC	952845032	ZFZBUBARQMGMMD-SSSFQFABSA-N	458.446	2.040	0	40	JEAB	biogenic,in-vitro
COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	2098304	VAUJOTSOAICCEM-HUUCEWRRSA-N	450.495	2.183	0	40	JEAB	biogenic
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CCSC)NC(N)=O)cc2)cc1	4528714	PJLDISUXKMEXEJ-QGZVFWFLSA-N	452.558	2.225	0	40	JEAB	
CCN(Cc1ccc2c(c1)OCO2)C(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O	8745751	JNAGPXXLKSJPCQ-UHFFFAOYSA-N	489.532	2.205	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(N3CCCC3=O)c1)c(=O)n2Cc1ccccc1	8778870	QDXMTJDRFGYIAY-UHFFFAOYSA-N	486.532	2.193	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)NCCC1=CCCCC1)c(=O)n2Cc1ccccc1	9119460	MBSQEGVHRXDQOU-UHFFFAOYSA-N	465.554	2.061	0	40	JEAB	
CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)S(=O)(=O)c1ccc(F)cc1	9491163	CVGOIYLVILUATJ-UHFFFAOYSA-N	469.560	2.260	0	40	JEAB	
O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	9518001	PVUCASKZARBOQB-AWEZNQCLSA-N	454.483	2.431	0	40	JEAB	
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCCC2	9599717	MVANVRROQBNEDK-UHFFFAOYSA-N	463.581	2.260	0	40	JEAB	
CCOC(=O)c1c(NC(=O)c2cccc(S(C)(=O)=O)c2)sc2c1CCN(C(C)=O)C2	9712728	VDCYEFAHLIPXGP-UHFFFAOYSA-N	450.538	2.485	0	40	JEAB	
O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCN(c2ncccn2)CC1	12682755	GJNNVPFETPMKNX-UHFFFAOYSA-N	450.499	2.403	0	40	JEAB	
Cc1ccccc1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	12778876	UVSQQYVNUFMGJM-UHFFFAOYSA-N	459.568	2.034	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c1	12850711	NBHSTZRGNJJZKR-UHFFFAOYSA-N	452.949	2.297	0	40	JEAB	
C[C@@H](NCc1ccccc1CN1CCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12903545	CRLMOAQVBWIFND-HXUWFJFHSA-N	486.638	2.420	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)C1CCN(S(=O)(=O)c3c(C)noc3C)CC1)CC2	12983273	NKZMDRWLAGPEOM-UHFFFAOYSA-N	463.556	2.294	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)NCCCN3CCCCCC3=O)CC2)c(C)c1	13115213	OEPFNVFSKZAAQQ-UHFFFAOYSA-N	464.632	2.420	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(OC)c(C)c(OC)c1	13138171	KACIQUIMYPETSA-UHFFFAOYSA-N	450.513	2.294	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(S(C)(=O)=O)cc1	15197461	KQHXMXUDWJKJOH-CQSZACIVSA-N	456.611	2.430	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)ncnc32)cc1	15884176	ACOCVLWTMIRVTD-UHFFFAOYSA-N	485.957	2.383	0	40	JEAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccco1	15937904	GCSDSDPWEQDHOZ-UHFFFAOYSA-N	460.339	2.239	0	40	JEAB	
Cc1nn(-c2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nn2)c(=O)c2ccccc12	16266599	UHPNIAMGZSQJOJ-UHFFFAOYSA-N	480.525	2.134	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1	16398911	LRIJDNGWSOWESV-UHFFFAOYSA-N	479.986	2.089	0	40	JEAB	
COc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2c1	20745911	QHLVINDVXWDUQX-YADHBBJMSA-N	451.479	2.286	0	40	JEAB	
COc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(OC)c1	22229290	LSUCUQJJEKKSBO-UHFFFAOYSA-N	475.567	2.176	0	40	JEAB	
CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c1	22909169	AVHDCHKVPASPTL-UHFFFAOYSA-N	470.595	2.388	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)Cn2c(=O)n(C)c3ccccc32)NC(=O)N[C@H]1c1ccc(Cl)cc1	24118374	RYEKBDYVWXKMGZ-NRFANRHFSA-N	498.923	2.408	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cc3c(OC)nc(N)nc3s2)NC(=O)N[C@@H]1c1ccc(C)o1	32754875	IUTSKIKDMDNAOD-OAHLLOKOSA-N	487.494	2.212	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c3)C2=O)o1	33383306	HXKXWBZMRKNHBQ-XGICHPGQSA-N	479.785	2.184	0	40	JEAB	
COc1cc(CN2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc(OC)c1OC	36614621	ANZCNARFBQJBQZ-UHFFFAOYSA-N	489.594	2.346	0	40	JEAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)cc2c1	57594530	HPPIMYRSUZPSPG-QFIPXVFZSA-N	464.501	2.257	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(N)=O)N[C@@]23C(=O)Nc2c(Cl)cc(C)cc23)c1	64198490	LDDONVOZWGKZGG-XLNZQSRMSA-N	472.929	2.305	0	40	JEAB	
COC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)c(OC)c1	217532526	MONCCSJUAUMDJG-AWEZNQCLSA-N	452.529	2.370	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223220177	BJRNMXHMRUFLKX-NRFANRHFSA-N	477.558	2.348	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c(OC)c1OC	223416936	MYSBKEJHLZBRGC-GFCCVEGCSA-N	458.483	2.462	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1cc(C)cc(C)c1	224110681	SFQQVZAXMKPJNE-UHFFFAOYSA-N	476.595	2.461	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224566859	WMTNTJVUWKUUQO-NRFANRHFSA-N	461.584	2.405	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC)S(C)(=O)=O	225422452	CYVSLWFCALYHPJ-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
CCOC(=O)COc1ccc(NC(=O)[C@]23C[C@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1	260842968	ZGLSPGLIIPJDRE-NYHFZMIOSA-N	460.508	2.184	0	40	JEAB	
CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCN3CCOCC3)CC2=O)cc1	408580146	QGKOGKXDPULBLB-OAQYLSRUSA-N	494.592	2.068	0	40	JEAB	
C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)C(=O)NC1CCCCC1	408586254	AVPTZWUEHGYJRZ-HNNXBMFYSA-N	481.596	2.351	0	40	JEAB	
CCS(=O)(=O)NCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1	506761693	NNLKTEPAQSJGOB-UHFFFAOYSA-N	469.976	2.435	0	40	JEAB	
Cn1ccc(-c2nnc(SCc3nnc(S)n3C[C@@H]3CCCO3)n2C[C@H]2CCCO2)n1	2789467	OSYCBAVFTFHHAK-UONOGXRCSA-N	462.605	2.209	0	40	JEAB	
CCN(C(=O)CN(C)Cc1ccc(SC)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3587043	GXNWDDXRFHKMCA-UHFFFAOYSA-N	467.595	2.374	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)N1CCCc2ccccc21	4057572	YXJWODJZHBFEES-UHFFFAOYSA-N	474.546	2.306	0	40	JEAB	
COc1cc([C@@H]2c3cc4c(c(OS(=O)(=O)O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	5699565	PQPHZXCQGIFYQT-PDSMFRHLSA-N	494.474	2.100	0	40	JEAB	
CCCCn1c(CSc2nnc(C)c(=O)n2N)nc2cc(S(=O)(=O)N(CC)CC)ccc21	6147801	DXOGDNCXXIDUBR-UHFFFAOYSA-N	479.632	2.133	0	40	JEAB	
CCOCCCNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	6195243	MCISKISCTSCRJM-UHFFFAOYSA-N	462.616	2.354	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	8951176	SZVRJVMWXNYGDJ-UBXANZILSA-N	450.516	2.425	0	40	JEAB	
C[C@@H](OC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9182683	ZAVDYAZLZVLYDL-ZBFHGGJFSA-N	493.969	2.410	0	40	JEAB	
C[C@@H](C(=O)Nc1cc(=O)[nH]c2nc(-c3ccc(Cl)cc3)nn12)N1C(=O)c2ccccc2C1=O	9448678	HZKHWUQBZIAADD-NSHDSACASA-N	462.853	2.361	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)cc1	9525909	FTFJDIGPCSEYAE-LJQANCHMSA-N	481.505	2.237	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1	9581732	AREJJNFSCTURGF-RUZDIDTESA-N	498.605	2.117	0	40	JEAB	
CC(C)CN(C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1	9637518	ZMYGYDYCKOETRT-NVQXNPDNSA-N	497.617	2.348	0	40	JEAB	
CCOC(=O)NC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1	9712400	FXJPFCXLKFLUTH-UHFFFAOYSA-N	460.439	2.151	0	40	JEAB	
C[C@@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	9839531	LGPDTCWOJJKRLR-MRXNPFEDSA-N	484.538	2.021	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)c2)CC1	9912409	GCWHUEWFZMBYOV-GOSISDBHSA-N	481.578	2.216	0	40	JEAB	
O=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2)NCc1ccc2c(c1)OCO2	10186740	YQSZZKIFOPDUJF-UHFFFAOYSA-N	450.520	2.313	0	40	JEAB	
CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)c1=O	12568125	BNNVXRUDRMZVDV-SFHVURJKSA-N	479.581	2.260	0	40	JEAB	
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)Cn3c(C)csc3=O)CC2)c(C)c1C	12788604	QHOFBZMAMBXLBL-UHFFFAOYSA-N	451.614	2.293	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)CC1	12944289	MYTXEEMTLFWDNC-UHFFFAOYSA-N	451.589	2.441	0	40	JEAB	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)Cc1cnn(Cc2ccccc2)c1	12973805	MDXMEDWRYCJFPS-UHFFFAOYSA-N	485.585	2.035	0	40	JEAB	
CCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1=O	13000322	ZIGHFIILTMZRRU-UHFFFAOYSA-N	489.882	2.150	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H](C)N(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1	13117433	AVBZVHCPDWBVBL-QGZVFWFLSA-N	475.567	2.204	0	40	JEAB	
O=C(CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)NCc1ccncc1	13691721	XHRZCXVRYLEWNZ-UHFFFAOYSA-N	462.554	2.056	0	40	JEAB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	15019794	WQMVIYFLZOAOLQ-UHFFFAOYSA-N	493.542	2.349	0	40	JEAB	
O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)NCc1ccc(F)cc1	16689706	KWEJLNQDEIMPJJ-KRWDZBQOSA-N	453.561	2.253	0	40	JEAB	
COc1ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)C)cc1S(=O)(=O)N1CCCC[C@@H]1C	16836534	PTXDBMUICABFEO-LSDHHAIUSA-N	469.560	2.038	0	40	JEAB	
COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)cc1OC	16845488	ABGDAXOXDXQEKX-UHFFFAOYSA-N	463.429	2.291	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C)[C@@H]1CCS(=O)(=O)C1	16859769	VTJLUGLTGHIWKX-KALAYHLKSA-N	459.568	2.470	0	40	JEAB	
CS(=O)(=O)N1CCN(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1	18321445	NVHWHXCDENCQOJ-UHFFFAOYSA-N	453.520	2.162	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	19529513	DEMOEFKEPNYAHE-AIFLQVKLSA-N	468.506	2.484	0	40	JEAB	
Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1	20638966	WPKUNALCIPPDMC-JOCHJYFZSA-N	484.000	2.126	0	40	JEAB	
COc1cc(Cn2c(O)c([C@@H]3NCCc4c3[nH]c3ccc(OC)cc43)c(=O)[nH]c2=O)cc(OC)c1	20756318	BJILTRCVLSTIJL-QFIPXVFZSA-N	478.505	2.033	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nncn3Cc3ccco3)CC2)cc1C	22193890	OUNCFYCYVJBBCX-UHFFFAOYSA-N	475.596	2.161	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)Nc1nc(CN2C[C@@H](C)C[C@@H](C)C2)cs1	22325340	NXGZZDBBCSYQNN-IYBDPMFKSA-N	474.631	2.421	0	40	JEAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1ccccc1OC[C@H]1CCCO1	23041485	SEERABOKSMSLMX-LJQANCHMSA-N	460.552	2.195	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCCN(Cc4ccc(F)cc4)CC3)C2=O)cc1	29095711	KLLUQZFKLNEJPQ-RUZDIDTESA-N	468.529	2.336	0	40	JEAB	
COC(=O)c1cccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)c1	71328412	AWPMJODCLUXAAX-UHFFFAOYSA-N	477.433	2.217	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cc(F)ccc5F)CC4)c3CO2)cc1	97161538	QCMGPIDEBMBCOG-OAQYLSRUSA-N	483.475	2.435	0	40	JEAB	
C[C@@H](C(=O)NCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	222816765	YZHMMFZOKIKWEO-INIZCTEOSA-N	451.976	2.265	0	40	JEAB	
CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223493940	YHPSZCCEBNNEAW-KRWDZBQOSA-N	487.578	2.173	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	224023994	AISCJGODMGFFBK-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
Cc1cncc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257270538	MURCIAPZHDAGQV-RUZDIDTESA-N	456.562	2.343	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@]3(CCCN(CC(=O)N4CCCC4)C3)C2)c1	2056224038	OYRUGFIFVCZQOR-HSZRJFAPSA-N	465.616	2.193	0	40	JEAB	
CCOC(=O)CNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C	6546826	UXDLDFCYPPAIDP-LJQANCHMSA-N	499.549	2.101	0	40	JEAB	
CCn1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(=O)c2ccc(C)nc21	8680922	NEYKOQCZAYVJOK-UHFFFAOYSA-N	486.550	2.079	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cncc(Br)c3)CC2)cc1	8752732	SHPCHPGXAIKMDZ-UHFFFAOYSA-N	454.346	2.390	0	40	JEAB	
CNC(=O)[C@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2O1	9056352	AIRRMNKZYSQZFW-HSZRJFAPSA-N	479.558	2.418	0	40	JEAB	
Cc1ccc(NC(=O)C(=O)NCCCN(C)C(=O)CCn2c(=O)sc3ccccc32)cc1	9191390	RLAGGENBWDNQGS-UHFFFAOYSA-N	454.552	2.365	0	40	JEAB	
O=C(OCc1cc(=O)n2ccsc2n1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	9283594	UXXMCEHCFFSCTI-UHFFFAOYSA-N	452.469	2.490	0	40	JEAB	
O=C(CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)OCc1ccccc1	9411027	VPEUQBHPIFIQAY-DLBZAZTESA-N	460.533	2.234	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCC2	9585948	KCBIIVFDMUKEBV-UHFFFAOYSA-N	494.591	2.452	0	40	JEAB	
O=C(C1=Cc2ccccc2OC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9779863	PVLCGYLXKYDDIZ-UHFFFAOYSA-N	456.520	2.157	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(NC(C)=O)ccc2OC)cc1	9963611	CESRJPVUKZMOST-UHFFFAOYSA-N	455.558	2.485	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1	10027087	GANIMQWFBZEXCF-UHFFFAOYSA-N	474.589	2.193	0	40	JEAB	
O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1cccnc1	12321288	YGQFKLATHCSIKI-HNNXBMFYSA-N	450.948	2.281	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1	12716237	GOUXGIZECOHFEV-UZLBHIALSA-N	470.530	2.498	0	40	JEAB	
CS(=O)(=O)N1CCC(c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)CC1	13083207	ZUXCKFPXIMKGMO-UHFFFAOYSA-N	457.343	2.421	0	40	JEAB	
CCc1ccc([C@H](NCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c2cccc(F)c2)cc1	14183598	FXRHYYQUKRZHDC-MHZLTWQESA-N	482.600	2.070	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1	14232813	CAOPRDPTXNNBTO-INIZCTEOSA-N	473.551	2.453	0	40	JEAB	
NC(=O)[C@H]1CN(C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c2ccccc2O1	14246470	UHEBXAABOVQVAK-VZOQVYJPSA-N	467.503	2.051	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1	17170024	RGTLTKIYDQFNEC-QGZVFWFLSA-N	478.573	2.486	0	40	JEAB	
O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1	19920549	OTIUVJHWECDMRD-UHFFFAOYSA-N	451.976	2.374	0	40	JEAB	
COc1cn(CC(=O)NCc2ccccc2Cl)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	22698637	DHAFTESPLCHFEG-UHFFFAOYSA-N	498.967	2.378	0	40	JEAB	
CCOc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCC3)cc1	22908856	KTZJAHUBVBMFHO-UHFFFAOYSA-N	458.584	2.194	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1	22908964	MXTUCXFOEKJIEA-UHFFFAOYSA-N	485.610	2.144	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(-c4ccco4)[nH]n3)CC2)cc1	23056221	SULXGTGABLGVAB-UHFFFAOYSA-N	457.512	2.211	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)CC1	23702197	OAWASRRVKPPCBG-HXUWFJFHSA-N	466.332	2.018	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCN(C[C@@H]2CCCO2)CC1	23873366	PANQBRVGPWWDGD-IBGZPJMESA-N	473.551	2.153	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1nnc2ccc(C(F)(F)F)cn12	32843007	BUEMBPIHXIQQDE-UHFFFAOYSA-N	461.853	2.386	0	40	JEAB	
CCCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(OC)cc4)c(=O)c3s2)C1	33141337	OPCZNQMICCGIGO-OAHLLOKOSA-N	484.582	2.243	0	40	JEAB	
O=C(CSc1nnc(Nc2ccc(F)cc2)s1)N1CCN(CC(=O)N2CCCC2)CC1	35362611	ZODJBBBOLQUBFB-UHFFFAOYSA-N	464.592	2.280	0	40	JEAB	
COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1cc(Cl)ccc1F)C(=O)OC	36569489	QRHWXXIQOKSSMM-CRAIPNDOSA-N	452.870	2.354	0	40	JEAB	
COC(=O)/C=C(\C(=O)OC)[C@@]1(C)c2cc(C(=O)OC)c(C(=O)OC)c(N)c2C(=N)N1c1ccccc1	38208445	GKDZAAVJGVVKFV-DEOPXVTQSA-N	495.488	2.175	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)c1	40019999	FDFJASVUMYKWLC-UHFFFAOYSA-N	495.623	2.491	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1	67287709	UJLOLJKALJTSQT-FQEVSTJZSA-N	460.531	2.031	0	40	JEAB	
CCOc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	100177365	HMDPXIIZPZEVNL-JOCHJYFZSA-N	488.422	2.123	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1c2ccccc2C[C@H]1C	102231824	WNJLPJKJWHWAJP-CQSZACIVSA-N	470.522	2.401	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)c(OC)c1	139033934	DMLAVGIAWLAUNM-OAHLLOKOSA-N	455.467	2.197	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1	223218321	OMPJGSMFBCCSAM-UHFFFAOYSA-N	465.597	2.262	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223397857	PJPJOUIRSYHJEB-JOCHJYFZSA-N	489.594	2.217	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	223767334	HRZHRWBIIWZGTA-CYBMUJFWSA-N	464.496	2.062	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc(C(=O)OC)c1	223767374	HRZHRWBIIWZGTA-ZDUSSCGKSA-N	464.496	2.062	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1OC	223939050	IMJJFWLAQIVTSP-UHFFFAOYSA-N	498.561	2.288	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224108240	BZGNIZBFLYYPNO-NRFANRHFSA-N	461.584	2.405	0	40	JEAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	224624514	DJFJLBQZXOAGSK-NRFANRHFSA-N	492.617	2.425	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	230085248	GLNBXKQYDHFXNL-UXHICEINSA-N	450.944	2.242	0	40	JEAB	
CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(N4CCCC4)cc3)CCN2C(C)=O)c1	257270443	MUGMWKSSLLVGRH-XMMPIXPASA-N	463.582	2.490	0	40	JEAB	
CN1CC2(CCN(S(=O)(=O)C3CC3)CC2)COc2ccc(-c3ccncc3)cc2S1(=O)=O	306143755	YLKFUAKKHATLJD-UHFFFAOYSA-N	477.608	2.336	0	40	JEAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)C[C@H]2CCCCO2)CCO1)N1CCOCC1	585284401	KVIBRQDSOYVGTB-QPPBQGQZSA-N	464.534	2.010	0	40	JEAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccsc3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1	2332242177	ODKKPCOXAVLWJW-ACRUOGEOSA-N	469.611	2.039	0	40	JEAB	
COc1ccc(CC(=O)NCCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1	8772332	ODRGXNQFMLYDBP-UHFFFAOYSA-N	452.960	2.271	0	40	JEAB	
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1	9487411	ANSJCSQVQVBJFG-GOSISDBHSA-N	494.591	2.298	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c2=O)cc1	9518112	GVINATNTMCNBIW-UHFFFAOYSA-N	469.479	2.073	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2cccc(Br)c2)cc1	10283277	MXOAMXAVODEMQM-UHFFFAOYSA-N	480.384	2.253	0	40	JEAB	
C[C@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O	11614800	DEBPERNOEKIGRY-MRXNPFEDSA-N	456.520	2.494	0	40	JEAB	
COc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)c(OC)c1	11665793	QXIIAQKIEHBANW-UHFFFAOYSA-N	459.510	2.499	0	40	JEAB	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cc(C=O)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	12447644	BTXDTLDRUMNVOG-BHDDXSALSA-N	492.484	2.336	0	40	JEAB	
O=C(NC1CC1)[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	12764990	XVZTXYOTKZBSAO-FQEVSTJZSA-N	453.486	2.430	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12940924	CSUVZUSJIHRAJM-YVEFUNNKSA-N	463.487	2.072	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c2=O)=N[C@H]1c1ccccc1	13739208	YHNKJPWXSALCBC-AGGMBTAESA-N	487.537	2.171	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	14094071	CEAFAJYLTKOGEF-UHFFFAOYSA-N	457.497	2.350	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)CC2)cc1	14095385	HFFLRCOSERMIPH-QFIPXVFZSA-N	473.595	2.111	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)CCNC(=O)C(C)(C)C	14249100	FNNPLSPKGDMRHH-UHFFFAOYSA-N	497.614	2.294	0	40	JEAB	
CCOCCCNC(=O)c1c(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)sc2c1CCC2	16751828	NBWHNAXDKBHRPR-UHFFFAOYSA-N	487.003	2.492	0	40	JEAB	
c1ccc(CN2CCc3c(sc4c3c(NCCCN3CCOCC3)nc3nnnn34)C2)cc1	20517449	HMWRPBDXVZRKCE-UHFFFAOYSA-N	464.599	2.427	0	40	JEAB	
C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1	23075711	MXDFZEPGAGMSQK-ZDUSSCGKSA-N	463.560	2.448	0	40	JEAB	
COc1ccc(NC(=O)[C@@H](C)OC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)cc3)C2=O)cc1	23819529	KYLHECCTYVHDQJ-QKFKETGDSA-N	455.467	2.041	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cn(Cc3ccccc3)nn2)c1	25142984	AQTXVLUJUZYPLD-UHFFFAOYSA-N	498.609	2.446	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccccc3)CC1)n2Cc1ccccc1Cl	72260225	YZAPFBNALPGRSS-UHFFFAOYSA-N	478.940	2.087	0	40	JEAB	
CC(C)c1ccccc1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	84630653	KTNVTFARBLDBID-IBGZPJMESA-N	476.595	2.327	0	40	JEAB	
CCOC(=O)[C@@H](C)Oc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1OC	107921051	ILSTWRZQUMORDH-KWWJGWKXSA-N	472.450	2.498	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OCC)c(C)c3)CC2)CC1	408556933	FJVULFMWDJPRDF-UHFFFAOYSA-N	467.588	2.095	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OC	408588632	DMGZZKFXVDTKDP-GOSISDBHSA-N	461.584	2.336	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C	408616958	BRSASOMJTPHQCZ-SFHVURJKSA-N	489.594	2.134	0	40	JEAB	
Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C(=O)OCC(C)C)cc3)CC2=O)cc1	408661395	VQLPRHHULYQWAY-HXUWFJFHSA-N	495.532	2.483	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@](O)(COc4ccc(F)cc4)C3)CC2)c1	585286002	GLQARPKKYQHICK-VWLOTQADSA-N	460.546	2.308	0	40	JEAB	
C[C@@]1(CCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@H]2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1	618005694	MHRXJYCBHPYIQC-UWXFMFEXSA-N	482.614	2.227	0	40	JEAB	biogenic,in-vitro
COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccccc2Cl)(C(F)(F)F)C(=O)N3)cc1	1887525	SHYBMGAMYPXAGA-HXUWFJFHSA-N	494.813	2.328	0	40	JEAB	
CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1	3358849	XQOBMQIKSKGEPP-QGZVFWFLSA-N	475.567	2.322	0	40	JEAB	
COc1ccc([C@@H]2CCCCCN2C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	8709546	JNGNZOIQMNFPQU-IBGZPJMESA-N	453.543	2.366	0	40	JEAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Cl)cc1	8750874	KEFSSLOHDKLUQO-UHFFFAOYSA-N	453.923	2.132	0	40	JEAB	
CC(=O)N(c1ccccc1)c1nc(COC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cs1	8853034	YZIRFHQOVLTRIX-QGZVFWFLSA-N	490.563	2.036	0	40	JEAB	
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)Nc1ccc2c(c1)OCCO2	9477519	BBOLQYQGKKZIDC-UHFFFAOYSA-N	451.483	2.086	0	40	JEAB	
CN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1csc(-c2ccsc2)n1	9587059	AYSJJOMVZIBNDF-UHFFFAOYSA-N	496.618	2.447	0	40	JEAB	
CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)nc2ccccc2c1=O	9663374	KWHKWNNQIUBJCV-UHFFFAOYSA-N	476.580	2.406	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)C[C@H](C)O1	11915103	HLWNUKBRTUBTMW-HOTGVXAUSA-N	486.525	2.422	0	40	JEAB	
COC(=O)c1cccc2c1CCCN2C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1	12794194	OPMGZOZZWJQYGV-UHFFFAOYSA-N	461.540	2.458	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	13576285	PZBBIBNGFNMMLT-ZUVQJFRASA-N	476.508	2.307	0	40	JEAB	
C[C@@H](NC(=O)CSc1nnc(NCc2ccco2)s1)c1ccc(S(N)(=O)=O)cc1	14162826	RJYWKKSJESKICW-LLVKDONJSA-N	453.571	2.360	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc2c(=O)n(C)c(S)nc2c1	15566290	CYIGZEWZNRZDBX-UHFFFAOYSA-N	454.508	2.094	0	40	JEAB	
NC(=O)c1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)cc1	17155861	KHMZGWFYYMAOIY-UHFFFAOYSA-N	487.969	2.175	0	40	JEAB	
CC1(C)Cc2sc3c(=O)n(Cc4ccccc4)c(=O)n(CCN4CCOCC4)c3c2CO1	20589588	YAUJQCVOAKWRTA-UHFFFAOYSA-N	455.580	2.457	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1	20970738	MTFOPPXEZVXFFH-UHFFFAOYSA-N	498.561	2.169	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)n[nH]2)cc1S(=O)(=O)N(C)C	21806335	SCULGIVFOXZMQW-UHFFFAOYSA-N	469.567	2.298	0	40	JEAB	
O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	23866412	LVTLBONWKBIVDE-JOCHJYFZSA-N	473.570	2.258	0	40	JEAB	
CCCn1c(CCC(=O)N2CCN(Cc3ccsc3)CC2)nc2cc(S(N)(=O)=O)ccc21	25397262	OQMAELNWAGDLAM-UHFFFAOYSA-N	475.640	2.432	0	40	JEAB	
CCCn1c(N)c([C@H](c2ccc(C(=O)OC)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O	25778046	FQYCLQISRBGJTQ-QFIPXVFZSA-N	477.565	2.227	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc(OC(C)C)cc3)CC2)cc1	35240677	ILCCSFPDEAQTHN-UHFFFAOYSA-N	461.584	2.219	0	40	JEAB	
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(Cc2c(O)nnn2-c2ccccc2)CC1	40158198	RXQITXFXRYXVQW-UHFFFAOYSA-N	467.473	2.498	0	40	JEAB	
Cc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)cc1Cl	101312741	AMUKLVMKFJGOFX-RXVVDRJESA-N	469.925	2.265	0	40	JEAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)n2)cc1OC	223618557	QYMQZXBYVTZPAK-UHFFFAOYSA-N	458.496	2.141	0	40	JEAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1	225081782	WGUVQZNTHVYBRQ-UHFFFAOYSA-N	492.560	2.398	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3ccc(Br)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	230075479	OWKYIDFLQGGWNN-QZTJIDSGSA-N	495.395	2.481	0	40	JEAB	
CCOCCCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245229689	DBYRJUVDNRHPKZ-LYIGEXOESA-N	475.630	2.173	0	40	JEAB	
COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](CC[S@](C)=O)NC(C)=O)CC[C@@H]3O[C@H]21	257245830	IRGIMLBNXBPNKG-VLJXBPCTSA-N	492.638	2.434	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1C	408601207	ALVIHMOTDAVWPD-CQSZACIVSA-N	478.523	2.272	0	40	JEAB	
Cc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(F)ccc4F)C3)CC2)c1	585287295	MESZHEKSWCFWHX-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
CCn1nc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)cc1C	643559097	LSSVQHKYYIKVKH-HNNXBMFYSA-N	475.977	2.414	0	40	JEAB	
CC1CCN(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)CC1	643559123	MXWAFFWBOMXMKR-SFHVURJKSA-N	479.021	2.308	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(C2=C[C@@H](c3ccc(Cl)cc3)n3nnnc3N2)cc1)C(=O)O	2631612	OYTJNWCCLBKYRN-DIFFPNOSSA-N	460.903	2.134	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	6227085	VGHQWVGSDHKKKL-IOKRJLGCSA-N	494.525	2.241	0	40	JEAB	
CCCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3)CC2)cc1	8986940	CICAVNLUUPNWHW-UHFFFAOYSA-N	491.635	2.326	0	40	JEAB	
COC(=O)C1=NN(c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	9046473	VBQBDXBPQRJXRL-DOTOQJQBSA-N	458.268	2.365	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCCc2ccccn2)C(C)C)c1	9128523	AOTIBSKKXZHYRO-NRFANRHFSA-N	460.600	2.225	0	40	JEAB	
C[C@@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1	9519140	XAHUMCDHZJUGDL-LJQANCHMSA-N	487.560	2.339	0	40	JEAB	
Cc1c(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)c(=O)n(-c2ccccc2)n1C	9661696	IVHMMQSKQOXLCY-UHFFFAOYSA-N	461.478	2.149	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c(OC)c1	9674752	HZOFMYCUKWCKNO-MSOLQXFVSA-N	488.298	2.398	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1	9971652	AMGGPZWRUIJXMJ-UHFFFAOYSA-N	487.969	2.355	0	40	JEAB	
O=C1C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1	12391351	SDHVXNVLQXLGAX-MRXNPFEDSA-N	459.462	2.126	0	40	JEAB	
COCCCN(CC(=O)N(CC(C)C)CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12763909	ZXJBDHVFHJDVAW-UHFFFAOYSA-N	473.618	2.151	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	12815738	OEUURSVXDDWKNT-UHFFFAOYSA-N	483.388	2.234	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc(C(=O)OC)c1	13595891	JQJUSIBTQXDFEW-OAHLLOKOSA-N	490.534	2.308	0	40	JEAB	
CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O	13987960	GSMYEXSKHSDPSI-HXUWFJFHSA-N	473.946	2.193	0	40	JEAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)C(=O)Nc1ccc(C(N)=O)cc1	14197295	BMFYMPBKGFQBHP-ZDUSSCGKSA-N	495.504	2.035	0	40	JEAB	
COc1ccc(/C=C\C(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OC	15881644	LJBHOLQLQBYLIC-XFFZJAGNSA-N	473.595	2.148	0	40	JEAB	biogenic
O=C(OCc1cc(=O)n2ccccc2n1)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1	16686958	HLDAIDOMXDMTQP-MRXNPFEDSA-N	477.926	2.162	0	40	JEAB	
C[C@H](C(=O)NCc1ccc(-n2ccnc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	20486193	SFEHDROBCSGANG-MRXNPFEDSA-N	456.524	2.114	0	40	JEAB	
CCn1c(=O)n(CCC(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)COC)cc2)c2ccccc21	21974170	CLEKGCPROGUJSL-INIZCTEOSA-N	460.556	2.165	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)cc1S(=O)(=O)N(C)C	23020025	ZZPHFDZMOHILRE-AWEZNQCLSA-N	451.570	2.498	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(=O)n(Cc4ccccc4)n3)CC2)cc1	25916364	YDEAXXCEZYRSDI-UHFFFAOYSA-N	466.563	2.137	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3ccccc3)C(=O)[C@H]24)no1	35290003	DKBNWCIOIARKGE-QFFCLMPBSA-N	450.495	2.191	0	40	JEAB	
NC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1	40157927	BIJUZOCKOCIUQV-NRFANRHFSA-N	456.568	2.173	0	40	JEAB	
CCN(CC)CCNC(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1	67338601	HWCKLPYRFHYURX-UHFFFAOYSA-N	490.674	2.102	0	40	JEAB	
CSCC[C@@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn12	96222435	MBRVZXKATXUSBT-SJORKVTESA-N	452.540	2.171	0	40	JEAB	biogenic
CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	100432074	JITJXNRZRRHLIV-KCQDNIDCSA-N	495.576	2.102	0	40	JEAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1	101312734	RJYVTJQLMKPTGZ-PXNSSMCTSA-N	489.450	2.322	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)c2ccccc2O1	222649051	YPXIQMYYNDNXAV-NRFANRHFSA-N	474.535	2.254	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)NCc1nc(-c2cccs2)no1)c1ccc2c(c1)OCCO2	223894706	VAMGQBDKZPVJOI-UHFFFAOYSA-N	478.552	2.432	0	40	JEAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCC(=O)O	409126658	MECHIHGERUVFEX-VZUCSPMQSA-N	460.258	2.432	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Br)c(Cl)c3)C(=O)[C@H]12	409294563	MOXUYYVCAVMONS-QZNHQWIBSA-N	484.686	2.368	0	40	JEAB	
CCC(CC)NC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N(CC)CCOc2ccccc2C(=O)N1	643582751	WCDJZEWAOFFQCI-SFTDATJTSA-N	488.629	2.252	0	40	JEAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccccc3F)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1	2332242071	CTEFCQKAIFXSHI-FUDKSRODSA-N	481.572	2.117	0	40	JEAB	
O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)N[C@@H]1CCS(=O)(=O)C1	8687103	NVVVPFFPUVMEQF-CQSZACIVSA-N	457.430	2.304	0	40	JEAB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)n1	8916676	WXGVDZBOWWKSOD-AWEZNQCLSA-N	492.406	2.407	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1sc(C(=O)OC)c(C)c1C(=O)OC	9130194	BWKNDKDZIICELH-UHFFFAOYSA-N	487.508	2.234	0	40	JEAB	
COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O	9252378	AGJVHQNAUAXAQY-KRWDZBQOSA-N	475.567	2.317	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC[C@@H]3COc4ccccc4O3)nc(C(C)C)nc21	9349353	PEHUNEYDFYWPME-OAHLLOKOSA-N	499.593	2.072	0	40	JEAB	
CCCCOC(=O)C1=C(N)OC(CC(=O)OCC)=C(C(=O)OCC)[C@]12C(=O)N(C)c1ccccc12	9499942	CTJPCUFADSKMIO-VWLOTQADSA-N	486.521	2.215	0	40	JEAB	
CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)Cc1ccsc1	9780422	PAABTRJWRPMDTM-UHFFFAOYSA-N	478.640	2.440	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@H]1CCCN1CC	12891648	XLTBXLQAKGJNBH-QZMQVMSPSA-N	484.597	2.495	0	40	JEAB	biogenic
CCOc1ccc(S(=O)(=O)N2CCN(Cn3nnc(-c4ccccc4)n3)CC2)cc1OCC	12993233	BNMJKQKVXCMGRP-UHFFFAOYSA-N	472.571	2.102	0	40	JEAB	
COCCNC(=O)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508629	CZCSFHKGPWVWHA-IERDGZPVSA-N	457.556	2.004	0	40	JEAB	
Cc1ccnc(SCc2cc(=O)[nH]c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)n1	13611332	HCDBAIVVZHMKBO-UHFFFAOYSA-N	452.540	2.212	0	40	JEAB	
CSc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)n1	14070608	DURYAKPEWFXTAZ-UHFFFAOYSA-N	452.577	2.420	0	40	JEAB	
CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)C2=O)cc1	14158183	IPHLQOYXRSCXIW-QHCPKHFHSA-N	472.567	2.295	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)C1=Cc2ccccc2OC1	14231345	ZKOMIGJEALIITI-UHFFFAOYSA-N	457.552	2.102	0	40	JEAB	
COc1cc(-c2noc(Cn3cnc4c(nnn4Cc4ccccc4)c3=O)n2)cc(OC)c1OC	16844663	CGOLGRJVBHXHCK-UHFFFAOYSA-N	475.465	2.160	0	40	JEAB	
COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(F)c2)c1	16960648	ZIOHHYGPDQIUGZ-UHFFFAOYSA-N	482.497	2.113	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2CC(=O)NCc2ccco2)CSC3)cc1	23139318	CNMUXSFZGWQMDG-UHFFFAOYSA-N	489.579	2.042	0	40	JEAB	
CC(C)(C)OC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)CC1	23458429	UCGPMOGQWYDXAW-UHFFFAOYSA-N	451.589	2.313	0	40	JEAB	
COc1cccc(NC(=O)[C@@H](OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccccc2)c1	32669931	IRVWDKAUDKWVJD-GCJKJVERSA-N	499.545	2.084	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccccn4)CC3)c2c1	36360466	VDNGLDOCFKOYCC-YQTDCCHMSA-N	463.494	2.086	0	40	JEAB	
COc1cccc(N2CCN(C(=O)CC[C@H]3N=C(O)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)c1	36602024	DJRITVDTGGUTOF-HXUWFJFHSA-N	480.521	2.178	0	40	JEAB	
CCCNC(=O)COC(=O)c1cn(C2CC2)c2cc(N3CCN(CC)CC3)c(F)cc2c1=O	51364299	FPUOXVQBULRIKZ-UHFFFAOYSA-N	458.534	2.300	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O	57099725	UUMSXZWRRQZPCO-UHFFFAOYSA-N	478.984	2.458	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	57414470	XGAGSOKMVYOHSM-XMMPIXPASA-N	480.565	2.303	0	40	JEAB	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	105631818	JFBSZQVUSUFLFE-WDMKGZBDSA-N	464.584	2.431	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222427031	LCFWJJKCMQPIFN-SFHVURJKSA-N	489.594	2.433	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)C2)cc1	222586443	LCTCKFQZEKTYEB-VGSWGCGISA-N	488.562	2.453	0	40	JEAB	
CNS(=O)(=O)c1cccc(C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1	225416734	XRZHJZQGGMPAJQ-UHFFFAOYSA-N	451.302	2.337	0	40	JEAB	
C[C@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCCN3CCOCC3)n2)C1	225904453	VDZYTWXXBFCQBL-INIZCTEOSA-N	474.660	2.273	0	40	JEAB	
CCN(CC(=O)Nc1cc(S(=O)(=O)NC)ccc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1	226071529	YJVZHNFKWQKCPZ-UHFFFAOYSA-N	490.003	2.214	0	40	JEAB	
COc1ccccc1C(=O)N1CCN2[C@H](CN(C(=O)c3ccc(Cl)cc3)C[C@@]2(C)CO)C1	514289469	LQORIIUTAHIWPG-CYFREDJKSA-N	457.958	2.382	0	40	JEAB	biogenic,in-vitro
CCOC(=O)Cn1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1	1375789	GWOIPZCJIPKGTM-UHFFFAOYSA-N	468.514	2.141	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1cc(OC)ccc1OC	2444074	IROLJLGEGYUBOW-FQEVSTJZSA-N	463.490	2.485	0	40	JEAB	
OCCN(CCO)C[C@H](O)COc1c(Br)cc(Br)cc1Br	2700714	ZMTLDPBCFYDTSW-JTQLQIEISA-N	492.002	2.000	0	40	JEAB	
Cc1c(Cl)cccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O	3232781	HEIGELKNHPDEFW-UHFFFAOYSA-N	497.964	2.302	0	40	JEAB	
CC(C)CN(C(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9125996	JUXUCZBJXNXSSB-KRWDZBQOSA-N	490.004	2.466	0	40	JEAB	
Cc1ccc(NC(=O)Cn2c([C@H](C)O)nc3ccccc32)cc1S(=O)(=O)N1CCOCC1	9403473	LWXRGRMQUOPOLM-INIZCTEOSA-N	458.540	2.058	0	40	JEAB	
CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(=O)NC)C1	9414094	TUUWCFKZZBFACK-UHFFFAOYSA-N	464.613	2.378	0	40	JEAB	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(N2CCOCC2)cc1	9439332	HPNPIDULAVFJAW-UHFFFAOYSA-N	473.551	2.103	0	40	JEAB	
CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9448476	UYAZHUNULHSOQZ-YKSBVNFPSA-N	469.563	2.372	0	40	JEAB	
C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O	9463894	UQLJDTKWLRJVBY-HSZRJFAPSA-N	453.451	2.068	0	40	JEAB	
CC(=O)c1ccccc1NC(=O)COC(=O)/C=C/C(=O)OCC(=O)Nc1ccccc1C(C)=O	9544303	JSGUAWFMHQAONV-VAWYXSNFSA-N	466.446	2.312	0	40	JEAB	
O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9610113	NSVSXVUKQKFGNI-UHFFFAOYSA-N	483.637	2.498	0	40	JEAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CSc1nnnn1-c1cc(C)ccc1C	9633916	YJOXYSFHWIGEQI-UHFFFAOYSA-N	491.551	2.332	0	40	JEAB	
Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1CCCn1ccnc1	10103695	CZSVBPGYNJKGRS-UHFFFAOYSA-N	451.918	2.446	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)c1ccc(Cl)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	10708228	HXABPQDHZGZTIB-UHFFFAOYSA-N	469.995	2.251	0	40	JEAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)NCCOc1ccccc1F)N1CCOCC1	12375664	XZYDCRXLRIDFEA-UHFFFAOYSA-N	472.922	2.074	0	40	JEAB	
Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1	12694191	SHQXUWISQZJIAV-OAHLLOKOSA-N	454.595	2.443	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC1=NCCS1	12869488	SXDFXQLHOGTOTA-UHFFFAOYSA-N	459.615	2.269	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12935609	KJPCELJACUREIQ-UHFFFAOYSA-N	496.383	2.436	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(Cn3ncn(-c4cccc(OC)c4)c3=S)CC2)cc1	13071278	PVBKTZZYAUEHJT-UHFFFAOYSA-N	475.596	2.384	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(S[C@@H](C(=O)NC(=O)NC)c3ccccc3)nc(CC(C)C)nc21	13109643	CEXGRRFDUYEMOM-GOSISDBHSA-N	498.609	2.388	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2	13593298	NKMCQHRICJQNRZ-UHFFFAOYSA-N	473.551	2.004	0	40	JEAB	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCC(=O)O	13940470	KBBGPRDVHUWBLB-MOGUVGIUSA-N	457.479	2.017	0	40	JEAB	
Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1S(=O)(=O)N1CCCCC1	14250829	UXEJMBXKZNVLKW-MRXNPFEDSA-N	473.551	2.453	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2O1	14571366	INULFUUMOYOZJA-OAQYLSRUSA-N	458.536	2.363	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCc1ccc(OCC(F)(F)F)cc1	22418293	MHWAMVIBYZJSJI-UHFFFAOYSA-N	454.449	2.105	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(S)n2-c2ccccc2Cl)cc1	27521288	GOXRIRUGUNGKOE-UHFFFAOYSA-N	451.961	2.390	0	40	JEAB	
CCN(CC)c1ccc(CNC(=O)C(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)cn1	32937373	SOAGGXGJJZTGQT-UHFFFAOYSA-N	453.543	2.184	0	40	JEAB	
COCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC)cc3OC)no2)c1=O	38486496	JKJAKINWSFFQBP-UHFFFAOYSA-N	452.467	2.315	0	40	JEAB	
CCn1c(CCC(=O)N2CCC[C@@H](NC(=O)C(C)C)C2)nc2cc(S(=O)(=O)N(C)C)ccc21	58171071	FXNPSVNXLRLLEG-QGZVFWFLSA-N	477.631	2.002	0	40	JEAB	
C1CCN([C@H]2OCC[C@@H]2O[C@H]2O[C@H]3CO[C@H](N4CCCCC4)[C@@H]3O[C@H]2N2CCCCC2)CC1	73386285	GEIVMATTYGLBGB-JLCAUDOKSA-N	465.635	2.368	0	40	JEAB	
O=c1cccc2n1C[C@H]1C[C@H]2CN(c2nc(NC3CCCCC3)nc(N3CCOCC3)n2)C1	100165510	NITDTGDVKPJGFW-ROUUACIJSA-N	451.575	2.238	0	40	JEAB	
C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1[C@@H](C)CCC[C@@H]1C	108840715	FRXMZYKCUKGVPJ-ULQDDVLXSA-N	478.615	2.477	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223821850	IYRKTYSLJVTBMS-OAHLLOKOSA-N	477.970	2.428	0	40	JEAB	
CS(=O)(=O)NCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1	257215910	CSEFRUOSGFAMFN-JOCHJYFZSA-N	486.034	2.279	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)c2ccccc2O1	260743035	NMGWWQLXXNDFHW-UWJYYQICSA-N	488.562	2.372	0	40	JEAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1	408654602	KLZYIOOMRADMNI-QGZVFWFLSA-N	467.478	2.357	0	40	JEAB	
COc1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)c1	408690194	UFHLMKYABBMHKY-UHFFFAOYSA-N	452.448	2.451	0	40	JEAB	
CC[C@H](C)[C@H](C(=O)NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)N1Cc2ccccc2C1=O	583652795	WBIKWNVBRUUJAO-KLGLLFHNSA-N	462.594	2.454	0	40	JEAB	biogenic
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC4CCC(F)(F)CC4)[C@@H](O)[C@H]3O2)cc1	604381540	HLBJIYWRJGNCFM-UWRIJYQHSA-N	454.514	2.155	0	40	JEAB	biogenic,in-vitro
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cn2cccn2)CC(=O)N1	643559378	UGNOZZIZAFWQPK-IBGZPJMESA-N	475.977	2.109	0	40	JEAB	
Cc1cc(F)cc(CN2[C@@H]3CN(C(=O)c4c(F)cccc4F)C[C@@H]3OCCS2(=O)=O)c1	1534645901	RJWDBNUUWNJCDF-MOPGFXCFSA-N	454.470	2.468	0	40	JEAB	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O	4102192	NZDASSHFKWDBBU-PFRQMTDMSA-N	454.504	2.008	0	40	JEAB	biogenic,in-man
COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	4374513	WWVDXHFEDMVXFQ-UKDJSQQHSA-N	498.557	2.278	0	40	JEAB	
CCOC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCSC)NS(=O)(=O)Cc1ccccc1	5699501	LGHJDZOAVDCOSV-IAGOWNOFSA-N	462.659	2.029	0	40	JEAB	
COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n12	8440158	YHPOWOCIAFVYGS-PDMBKCHASA-N	472.469	2.460	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1nc(N)c3ccccc3n1)n2C	8708228	ZCEPFITVNCVUOY-UHFFFAOYSA-N	468.539	2.025	0	40	JEAB	
CCOc1ccc(N2CCn3c2nn(CC(=O)Nc2cc(Cl)ccc2OC)c(=O)c3=O)cc1	8849568	AOMCLRILOOWWGO-UHFFFAOYSA-N	471.901	2.256	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC2)cc1	8918207	ZSJOCPIPUNPVFO-SFTDATJTSA-N	495.642	2.152	0	40	JEAB	biogenic
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(OC)cc1	9191968	JPCHLXJYDXZARK-VXKWHMMOSA-N	466.538	2.232	0	40	JEAB	
Cn1c(Cc2cccs2)nnc1SCC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O	9578642	USTHWYFYJYFKCY-FQEVSTJZSA-N	456.553	2.058	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1	9716292	BBKSVOAPKZVIMJ-UHFFFAOYSA-N	482.975	2.305	0	40	JEAB	
Cc1ccc(COC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1	10799031	ADZNEAUYNMBHFA-SFHVURJKSA-N	459.973	2.473	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)NCc3ccco3)n2N)c1	12569085	LPZVASRTYXFELE-AWEZNQCLSA-N	478.600	2.079	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1	12795955	MNZIZRGDGMQBBF-MRXNPFEDSA-N	455.552	2.306	0	40	JEAB	
Cc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)N2CCOCC2)o1	12850839	GTLAIIAOWIEMOZ-KNKQGSTJSA-N	491.610	2.189	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1C(=O)NC1CCCC1	12893441	MKJABPUVJUOAQL-DEOSSOPVSA-N	492.576	2.282	0	40	JEAB	
O=C([C@@H]1CCCN(c2cnccn2)C1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	12918728	NZUXAZOZMSZWCG-MRXNPFEDSA-N	483.516	2.245	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O	14019640	JFJXEEZVBZVURE-KBMIEXCESA-N	464.522	2.483	0	40	JEAB	
O=C(CN1C(=O)c2cccc3cccc1c23)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	14737500	GDEKYRRNRAGRBW-UHFFFAOYSA-N	451.504	2.460	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)CC1	16682926	FLYJSMOUBZJUGX-UHFFFAOYSA-N	459.568	2.221	0	40	JEAB	
CCN1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19527907	CNXYLOYTRVEPGT-AVRDEDQJSA-N	451.575	2.037	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2Cl)CC(=O)N3)CC1	19821423	LZJHEKHCNTUVKG-ZDUSSCGKSA-N	473.917	2.267	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1	20492890	CFOIFMNYMBPEQL-UHFFFAOYSA-N	464.496	2.427	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N(Cc2ccc(OC)cc2)CC(F)(F)F)c1	21975537	VNNJGOOTOBLYJU-UHFFFAOYSA-N	489.516	2.479	0	40	JEAB	
CC[C@@H](C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1	21976347	BKKLNSNNTIMNDY-LJQANCHMSA-N	464.522	2.257	0	40	JEAB	
NC(=O)c1ccsc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1	22449124	DBTUTWSWMLZOKK-UHFFFAOYSA-N	451.451	2.159	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)NCc1ccc(-n2ccnc2)cc1)c1ccc2c(c1)OCO2	22520743	PADLLBHCQCSYSL-UHFFFAOYSA-N	456.524	2.464	0	40	JEAB	
Cc1nn(C)cc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@@](C)(N=2)[C@H]1C(=O)Nc1ccccc1	22743035	LJEIJQGNUQHADF-PMPPXWJCSA-N	485.569	2.367	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	24828533	YQEMYHJYCKWGNM-BBWFWOEESA-N	478.571	2.446	0	40	JEAB	
COc1ccc(Cc2nn3c(=O)/c(=C\c4ccccc4Br)sc3nc2=O)cc1	27021336	SWLUHRPUFIDURF-GZTJUZNOSA-N	456.321	2.421	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(CN2CCOCC2)cc1	32819200	VMGIDDZOVVLYJO-JOCHJYFZSA-N	463.575	2.277	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)c(OC)c1	44857299	DIHAQWYHJWEVCN-UHFFFAOYSA-N	461.584	2.382	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(-c3ccco3)on2)CC1	56936067	KJAXRGHWJXDWRT-MRXNPFEDSA-N	459.528	2.070	0	40	JEAB	
COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)C3CCCCC3)CC2)cc(OC)c1	57698977	WVXZWQCYMQCEGT-HSZRJFAPSA-N	459.587	2.439	0	40	JEAB	
O=C(CCn1ccc2cc(Br)ccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	72403925	HCTPMAZUWPHLJD-KRWDZBQOSA-N	454.390	2.125	0	40	JEAB	
C1CCN([C@H]2OCC[C@H]2O[C@H]2O[C@H]3CO[C@H](N4CCCCC4)[C@@H]3O[C@H]2N2CCCCC2)CC1	73386283	GEIVMATTYGLBGB-CMFFXWLXSA-N	465.635	2.368	0	40	JEAB	
COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c2ccccc12	222603820	GHMBGCASSMDORY-UHFFFAOYSA-N	458.492	2.146	0	40	JEAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC	222668035	KJTVDWBXUMFPCG-AWEZNQCLSA-N	450.513	2.118	0	40	JEAB	
COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)s1	223516758	XLGKGKNADISPAJ-UHFFFAOYSA-N	486.582	2.016	0	40	JEAB	
O=C(CCc1ccc2c(c1)OCCO2)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224339575	BBHZNVQUEFLBBF-UHFFFAOYSA-N	460.552	2.370	0	40	JEAB	
COc1cccc(-c2noc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)c1	225515243	PMBHZEOYAYEBRB-KRWDZBQOSA-N	456.524	2.462	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)cc1	225515299	GNWVFEZHFIYEEI-QGZVFWFLSA-N	456.524	2.462	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1	409165258	VJWSQMNRABDPRB-SFHVURJKSA-N	465.506	2.086	0	40	JEAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1	409244864	JVOCTXJKAQXEDK-LDADJPATSA-N	453.451	2.169	0	40	JEAB	
O=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1	511697649	AOJCPOZRDBZWHW-IBGZPJMESA-N	485.548	2.276	0	40	JEAB	
COc1cccc(CN2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)n1	1549167601	QEKISWYNVZBJHK-QHCPKHFHSA-N	464.566	2.151	0	40	JEAB	
CCC(=O)Nc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1	932564	RBGYEDBKNXPSMP-UHFFFAOYSA-N	458.544	2.094	0	40	JEAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc(C)cc1	1772187	ANCABTOIKGDYCG-GRTQGXPSSA-N	490.581	2.167	0	40	JEAB	
COc1ccc([C@@H](C(=O)NC(C)(C)C)N(CCCO)C(=O)Cn2nnc(-c3ccc(F)cc3)n2)cc1	6074991	VMPXVFSYTWDHTN-QFIPXVFZSA-N	498.559	2.355	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1	8397838	CKZKXZWXCFPGGU-PRWBYUBPSA-N	450.516	2.425	0	40	JEAB	
C[C@@H]1C(=O)N(CC(=O)c2ccc(CCNS(C)(=O)=O)s2)C(=O)N1c1ccc(F)cc1	8734845	NBFLGSPLHZYSES-GFCCVEGCSA-N	453.517	2.019	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(N2CCCC2=O)cc1	8920785	HLTDYODZRKPELY-UHFFFAOYSA-N	457.552	2.073	0	40	JEAB	
C[C@@H](Sc1nc2sc3c(c2c(=O)n1C)CCC3)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9138023	VGCWNMOATATTHH-SNVBAGLBSA-N	464.594	2.250	0	40	JEAB	
COc1ccc(CC(=O)Nc2ccccc2N2CCCC2)cc1S(=O)(=O)N1CCOCC1	9245368	RDRMPPJCEDEYGR-UHFFFAOYSA-N	459.568	2.498	0	40	JEAB	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC[C@H](C)C3)c2)cc1	9491014	VVHAXJAPBOOHSR-HNNXBMFYSA-N	479.580	2.184	0	40	JEAB	
COc1ccc(OCCNC(=O)c2ccccc2NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	9748926	YFLLRLXWWBWVIT-UHFFFAOYSA-N	482.518	2.474	0	40	JEAB	
COC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(Oc5ccccc5)cc4)c(C)cn23)n(C)c1=O	9829426	JSSRVGJUHKFVDW-UHFFFAOYSA-N	459.462	2.412	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N1CCc2ccccc21	10794061	XYJKIDPGQGHJKE-OAHLLOKOSA-N	478.954	2.496	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3nn(-c4ccccc4)c(C)cc3=O)CC2)cc1	11002238	FNACCDOUQAFQKM-UHFFFAOYSA-N	466.563	2.386	0	40	JEAB	
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)ccc1OC)n2CCN1CCOCC1	12535111	GNRWWWUMARQOGO-UHFFFAOYSA-N	492.374	2.067	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)c3[nH]c(C)c(C(C)=O)c3C)CC2)cc1OC	13101930	ZOQHOBLAIXAPSK-UHFFFAOYSA-N	463.556	2.041	0	40	JEAB	
CC(C)[C@H](C(=O)NCc1ccco1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150982	IVPFGUSECMYAQB-DENIHFKCSA-N	495.573	2.046	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1	14022796	FIIADTDPNHNFQX-IBGZPJMESA-N	493.607	2.181	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C(N)=O)cc1	14233747	DNWOIADEZXHIPE-CQSZACIVSA-N	493.969	2.410	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)CC1	14247862	KZMLXGSQJRMKPK-UHFFFAOYSA-N	453.952	2.440	0	40	JEAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc(C(=O)OC)c1	15589505	DSVQBXUICHOFIJ-UHFFFAOYSA-N	460.508	2.299	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C	16455102	UZMSRBJFEOZPTL-QHCPKHFHSA-N	451.458	2.029	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(OC)c(OC)c1	18077754	CBEQSWYDIKCIBV-GOTSBHOMSA-N	496.564	2.241	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(Cc2ccncc2)CC1	23818926	UEXGQOGXYICRIR-HPBYZVIZSA-N	474.652	2.438	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@]3(C)[C@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	32594794	RZCQDIMGPYXRJS-JOQKMNMFSA-N	486.571	2.393	0	40	JEAB	
Cc1cc(C)n(CCNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)n1	49524418	VDAMGJOZJMEGQF-UHFFFAOYSA-N	487.607	2.458	0	40	JEAB	
C[C@@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	103051552	ILYNHZSPLKZPNO-VDCDIQELSA-N	463.600	2.278	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC	208187802	PAAFOUOBLJGIRE-IYZVWZADSA-N	450.447	2.358	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2	222474677	KZBXSIKQZDIEIF-KRWDZBQOSA-N	475.567	2.043	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C(=O)N1CCCC1	408693318	NZFSQHUAQAJRCM-UHFFFAOYSA-N	487.578	2.166	0	40	JEAB	
COC[C@H](C)OC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12	2321969	UILDLLBRYYNBRS-AWEZNQCLSA-N	483.550	2.249	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O)C(=O)O	8789206	FOQWEGLHHJIBBB-XFAGBWLFSA-N	454.527	2.453	0	40	JEAB	biogenic
Nn1c(Cc2ccccc2F)nnc1SCc1cccc(S(=O)(=O)N2CCOCC2)c1	9335621	VFKFNUDKJSSYAN-UHFFFAOYSA-N	463.560	2.035	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cccnc2Nc2ccccc2F)cc1	9349589	APECABZVMRECPH-UHFFFAOYSA-N	472.498	2.127	0	40	JEAB	
C[C@@H]1CN(C(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)C[C@@H](C)O1	9373506	KDOXRQNAQLZKSA-WOJBJXKFSA-N	487.560	2.092	0	40	JEAB	
COc1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1S(=O)(=O)N1CCOCC1	9608307	KMNWRWBZWMWTOV-UHFFFAOYSA-N	493.611	2.251	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O	9691096	BARBQHSQFPAYMT-XMMPIXPASA-N	467.478	2.415	0	40	JEAB	
CC[C@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1	10544227	KDJLRERSXAWFMK-SFHVURJKSA-N	453.605	2.101	0	40	JEAB	
NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3F)n2N)sc2c1CCCC2	11424827	WKIWYCIMCMJNLS-UHFFFAOYSA-N	460.560	2.492	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)cc1	12984026	VIVWPKLIUUBNSU-HZPDHXFCSA-N	491.541	2.436	0	40	JEAB	
O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1	13148889	PDKMAXJIONELIM-HUUCEWRRSA-N	475.596	2.001	0	40	JEAB	
COCCN(CC(=O)Nc1cc(C)cc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	13510487	QUBKOXHGNKKOKV-UHFFFAOYSA-N	495.623	2.020	0	40	JEAB	
CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1	13693832	UFSPPEVXKVSKKL-UHFFFAOYSA-N	451.526	2.148	0	40	JEAB	
O=C(COC(=O)CNS(=O)(=O)c1ccccc1Br)NC12CC3CC(CC(C3)C1)C2	16044880	LJFKHJZFZKHQPO-UHFFFAOYSA-N	485.400	2.356	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12	16045828	TYTPVWVFSKVEED-UHFFFAOYSA-N	456.524	2.288	0	40	JEAB	
CCOC(=O)C1=C(SC)S[C@@H](/C(C(=O)OCC)=C2/NN=C(c3ccc(OC)cc3)O2)N=C1N	16682565	HTKQRLMIONPVJO-UMADGWCESA-N	492.579	2.319	0	40	JEAB	
COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccccc4C)c3=O)n2)c(OC)c1	16844679	NGGKEGQXORZXQE-UHFFFAOYSA-N	459.466	2.460	0	40	JEAB	
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1	17062816	VREZQHNLHREOIP-PQGQHUGISA-N	466.625	2.098	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1	18709330	NFYHRMZJYMOKEO-JOCHJYFZSA-N	451.527	2.084	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	20518360	JBSPXJAOOCZBFC-XVIHEJCXSA-N	494.935	2.042	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2cc(OC)c3c(c2)OCCO3)N2CCOCC2)cc1OC	22702863	HTOCVXRXBZHZQW-GOSISDBHSA-N	458.511	2.287	0	40	JEAB	
Cc1ccc(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1	25049106	GLXCVXLYASQNJS-OAHLLOKOSA-N	493.969	2.280	0	40	JEAB	
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c2ccccc2n1	25923505	BYLDVSCJNYHBFP-MRXNPFEDSA-N	459.549	2.261	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	32738023	HVHDJHKLYREAKR-UHFFFAOYSA-N	453.442	2.199	0	40	JEAB	
Cn1c(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)nnc1[C@@H]1CCS(=O)(=O)C1	32777872	UAMIWIMEKRPMSW-HIFRSBDPSA-N	475.552	2.373	0	40	JEAB	
COC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)[C@H]2c2c(C)nn(-c3ccccc3)c2C)c1	32900036	QJQSJCKXFQLXEL-OAQYLSRUSA-N	468.535	2.138	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc5c(c4)CCC5)c(=O)c3s2)C1	33141285	ZIJNKRXOFIGNCJ-QGZVFWFLSA-N	480.594	2.333	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1	57414681	RSFRLBGWBKBDQG-LJQANCHMSA-N	460.531	2.029	0	40	JEAB	
CC(C)N(C)S(=O)(=O)c1ccc(CNC(=O)CCNC(=O)c2ccc(F)cc2F)cc1	58066264	RVHLFASDSALVGR-UHFFFAOYSA-N	453.511	2.430	0	40	JEAB	
CCc1ccc(NC(=O)Cn2c(=O)n(CCc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)cc1	62728256	NAAWOCWPCXADAY-UHFFFAOYSA-N	477.477	2.027	0	40	JEAB	
COc1ccc(-c2cc3nn(CC(=O)N4CCN(c5ccccc5F)CC4)c(=O)n3c(C)n2)cc1	67226597	XHZNVAFTMGKVIJ-UHFFFAOYSA-N	476.512	2.363	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1	97943637	VSWISTCAGXPKGI-QFIPXVFZSA-N	461.522	2.465	0	40	JEAB	
Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922581	VNVNZPKZJNINCT-PNXPOELLSA-N	456.545	2.303	0	40	JEAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCCOC)cc1	222715481	CDVIETNDLZQNJR-HXUWFJFHSA-N	489.638	2.487	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222819367	ZAXXVRGOXLMJLE-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)S(C)(=O)=O)cc1	408626888	YBOOSKJBBZXOJC-CQSZACIVSA-N	478.523	2.452	0	40	JEAB	
COc1cccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)C2=O)c1	3358484	JLTYSMYOEXHYTB-SPSFWMDKSA-N	470.551	2.386	0	40	JEAB	
CCN(CC)CCN(C(=O)c1snc(C(N)=O)c1N)[C@H](CC(C)C)C(=O)NCc1ccccc1	6511811	LKYZNQYHIKKWJM-GOSISDBHSA-N	488.658	2.339	0	40	JEAB	
CCc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6821925	TWCSKQWMVGFOFS-UHFFFAOYSA-N	455.515	2.489	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nnc(-c4ccc(C(C)C)cc4)n3)CC2)cc1	8883931	NVPGZOIQAKGAPL-UHFFFAOYSA-N	468.583	2.305	0	40	JEAB	
Cc1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)cc3)n2C)s1	9263932	UKJZDMDCRZWRSX-UHFFFAOYSA-N	451.965	2.332	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCn2ccnc2)c(=O)c2cc3c(cc21)OCO3	9410851	ABFZKUNVVFZSCP-IBGZPJMESA-N	481.553	2.298	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)C(=O)N1CCCC1	9418682	MYMFPDQOOCHSLJ-LQWHRVPQSA-N	465.616	2.249	0	40	JEAB	
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	9492446	GQFLQYYEMFDCEJ-CYBMUJFWSA-N	483.572	2.074	0	40	JEAB	
COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1	9517545	HDGASXGJYHPSQA-UHFFFAOYSA-N	463.519	2.434	0	40	JEAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O	9671794	IVDFAWAOUIDPMZ-NRFANRHFSA-N	464.856	2.482	0	40	JEAB	
Cc1ccccc1C(=O)N[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1	9764190	AKXQJXBDXDXNBI-QHCPKHFHSA-N	495.557	2.102	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C(C)C)cc1	9912480	ICTJWCNYTJCQEA-OAQYLSRUSA-N	477.558	2.122	0	40	JEAB	
Cc1ccc(NC(=O)CCn2cnc3c(C)cccc3c2=O)cc1S(=O)(=O)N1CCOCC1	12679979	LEZJMTRZUNFUCM-UHFFFAOYSA-N	470.551	2.063	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)n(C)c4ccccc43)CC2)c1C	12879056	XKJNKCUBOFUSLM-UHFFFAOYSA-N	470.595	2.107	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccccc1	13151046	KKDDHGCOSNPCCU-AVRDEDQJSA-N	493.651	2.375	0	40	JEAB	
O=C([C@H]1Cc2ccccc2S1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	14072012	PEYBRUHNCHOPNS-OAQYLSRUSA-N	460.577	2.398	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1	19973273	KZZPBTMEKHYNRD-QHCPKHFHSA-N	493.543	2.220	0	40	JEAB	
CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21	20214960	FSPQMJSHYNUOHP-UHFFFAOYSA-N	472.567	2.078	0	40	JEAB	
Cc1cc(C)cc(-n2nnnc2SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	23934769	FIZNAPZLGBHIKG-UHFFFAOYSA-N	466.567	2.444	0	40	JEAB	
CCOc1cc(C(=O)N2CCN(c3cnccn3)CC2)ccc1OCC(=O)N1CCCCC1	25342574	IEKLGEVYUKFPGQ-UHFFFAOYSA-N	453.543	2.229	0	40	JEAB	
O=S(=O)(CCNS(=O)(=O)c1c(Cl)cc(Br)cc1Cl)NC1CC1	26842352	LIFGJIIEBOLQDK-UHFFFAOYSA-N	452.179	2.116	0	40	JEAB	
Cn1ncc2c(N3CCN(C(=O)[C@H]4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)CC3)ncnc21	32898874	JNEMQFORZYZUOF-AWEZNQCLSA-N	473.459	2.084	0	40	JEAB	
COc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2cc1OC	57594965	RZDLKPAZQIOKOY-HSZRJFAPSA-N	494.527	2.265	0	40	JEAB	
COc1cc2c3cnn(CC(=O)c4ccc5c(c4)N(C)C(=O)CO5)c(=O)c3n(C)c2cc1OC	79487222	XWPJAYAYZMIELH-UHFFFAOYSA-N	462.462	2.144	0	40	JEAB	
CCOC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@]3(O4)[C@@H]2C(=O)NC(C)(C)C)c1	100432077	JITJXNRZRRHLIV-HEJDXROWSA-N	495.576	2.102	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1	106200447	RBFWFUXSKNYWTN-MRXNPFEDSA-N	460.508	2.299	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2-n2ccnc2C)cc1OC	223345071	SVVZMFLSXWZSRE-UHFFFAOYSA-N	458.540	2.135	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]21O3	245230716	XJHDHLKROSRYRF-ZCWWKMMNSA-N	473.614	2.070	0	40	JEAB	
CN1CCN(c2cc(C(=O)N3C[C@@H](c4ccc(F)c(F)c4)[C@@]4(CCCC(=O)N4)C3)ccn2)CC1	257320065	VVEOMHVUQLZIBI-UQBPGWFLSA-N	469.536	2.390	0	40	JEAB	
Cn1c(CCC(=O)N[C@H]2CCC[C@H](n3cnc4c(N)ncnc43)[C@H]2O)nc2cc(Cl)ccc21	257338209	YWLDAYAEBWHTNO-RISOHXOYSA-N	468.949	2.152	0	40	JEAB	
C[C@H](C(=O)NCCCN1CCOCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	408630878	XLQBMIPBTSABOC-LJQANCHMSA-N	461.584	2.472	0	40	JEAB	
Cc1ccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCCN4C(=O)CN(C)C4=O)cc3)C2)cc1	585280833	TWARDRDXWXARNG-MHZLTWQESA-N	497.592	2.300	0	40	JEAB	
CC(=O)N(C)[C@@H]1CO[C@@H]2CCN(CC3(O)CCN(c4ccc(C)cc4)CC3)C[C@@H]2C[C@@]1(C)O	585282269	CLHHHFUBBDTYHR-KVZCNWPJSA-N	459.631	2.035	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccccc3N)c(O)n2)c1	2636086	MSXLWUZXXOAGLF-UHFFFAOYSA-N	469.479	2.130	0	40	JEAB	
O=C(Cn1nnc(-c2ccccc2Br)n1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	3329968	AAJVQBOCLJBIKS-MRXNPFEDSA-N	490.383	2.319	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	9487016	NRILLYBUSMLBQR-HXUWFJFHSA-N	483.512	2.391	0	40	JEAB	
COc1ccc(-c2nc(SCCN3CCCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC	9517582	APBCCJPHCPSKFS-UHFFFAOYSA-N	471.583	2.289	0	40	JEAB	
CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(OC)c(OC)c2)C(=O)C1=O	9599701	CBGKYLNPULIKJI-NRFANRHFSA-N	494.548	2.081	0	40	JEAB	
Cc1cccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccc2)c1	9764157	IZSJSMYQRQIAJD-HSZRJFAPSA-N	495.557	2.102	0	40	JEAB	
O=C(CSc1nnc(NCc2ccco2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1	9789336	TXPJOLNCRVSBBM-UHFFFAOYSA-N	479.609	2.368	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)c1	12995461	SBSVOZQLFQGGHO-VFNWGFHPSA-N	450.561	2.156	0	40	JEAB	
Cc1cc(C)cc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1	13039133	YRZYIEFAMQRKER-UHFFFAOYSA-N	457.575	2.153	0	40	JEAB	
O=C(CSCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F	14245910	AFVXFFMCDASWAY-UHFFFAOYSA-N	469.535	2.170	0	40	JEAB	
C[C@@H](NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cccc(S(N)(=O)=O)c1	14253027	JRBVQQWIUKRJCP-LLVKDONJSA-N	478.621	2.231	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccc(SCc2nc(C)no2)cc1)[C@@H]1CCS(=O)(=O)C1	14253157	VONYFGMNTVMJMB-XJKSGUPXSA-N	467.569	2.251	0	40	JEAB	
Cn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	15019697	ZGNNDAOOGAUWDS-UHFFFAOYSA-N	475.552	2.241	0	40	JEAB	
COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccnc2)cc(OC)c1OC	15906086	WHJGKYMUZBYMGY-KHYOSLBOSA-N	455.389	2.211	0	40	JEAB	
CCN(c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1)S(C)(=O)=O	19937804	HHQWSAWOYLJVPF-UHFFFAOYSA-N	464.496	2.063	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1	23883066	NVGGFKYJHKBFEW-UHFFFAOYSA-N	469.546	2.038	0	40	JEAB	
C[C@H](CNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1	25402711	VJDUOVSEHYWWPI-WOJBJXKFSA-N	487.622	2.463	0	40	JEAB	
CCN(CC)C(=O)COc1ccc(NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)cc1Cl	31955226	GNLNBFHTSAVAAA-UHFFFAOYSA-N	486.964	2.275	0	40	JEAB	
Cc1nc(S[C@@H](C)C(=O)NC(=O)NC2CCCCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	32738746	NBMTXGXHIJQUGN-ZDUSSCGKSA-N	476.603	2.094	0	40	JEAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCCCCC2)CC1	67336925	GCWNVQCSEWRBAY-UHFFFAOYSA-N	475.615	2.346	0	40	JEAB	
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1	96114790	SZWHTSORGGBFDZ-NRFANRHFSA-N	473.533	2.420	0	40	JEAB	biogenic
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(CC(=O)O)C(=O)[C@@H]21	101175545	FBFLAKLJZPCBTA-PJOZWBNVSA-N	456.545	2.303	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223045482	KOAAZOAJPIYHQE-OAQYLSRUSA-N	478.590	2.300	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223091743	PEFYVQMCFPDAQB-NRFANRHFSA-N	478.590	2.300	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223211238	ROTRNLVGMRXKAB-HXUWFJFHSA-N	465.547	2.154	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1C(C)C	224249721	KSRZHLMHGZJOFO-UHFFFAOYSA-N	456.586	2.426	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)c2ccccc2O1	226081336	LNLMYLVWHFCWIZ-NRFANRHFSA-N	488.562	2.372	0	40	JEAB	
Cc1cc(N2CC[C@@](O)(CN(C)C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)C2)ncn1	257271142	MXAOTCSJPDDUNG-RUZDIDTESA-N	455.578	2.278	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)Nc1ccc2c(c1)OCO2	408609552	TYZRAUMBUFEOLG-UHFFFAOYSA-N	454.888	2.107	0	40	JEAB	
CCN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	409389287	PLTQBWVTUXGMSB-UHFFFAOYSA-N	453.605	2.191	0	40	JEAB	
Cc1cccc(C(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)c1C	643565718	IJGUXIRYCBFCKO-XZOQPEGZSA-N	466.578	2.389	0	40	JEAB	
CC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C	922313	IROUCDCJWXIVTA-GOSISDBHSA-N	493.655	2.386	0	40	JEAB	
CC(=O)OC[C@H]1O[C@@H](Sc2cccc3cccnc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8691583	KQXHMDSINZTSAB-PHNZBSFLSA-N	491.518	2.410	0	40	JEAB	
CCCN(C(=O)CSc1nnc2n1CCCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8861857	JBHPCZJTOKYVKH-UHFFFAOYSA-N	483.598	2.020	0	40	JEAB	
CC(C)CN(CC(C)C)C(=O)COC(=O)Cn1c(=O)c(-c2nccn2C)nc2ccccc21	9126830	DIJMBICEPYEIME-UHFFFAOYSA-N	453.543	2.481	0	40	JEAB	
COc1ccc(/C=C/C(=O)NCC(=O)Nc2cccc(C)c2C)cc1S(=O)(=O)N1CCOCC1	9315418	NKHKROSGCXGCEK-CSKARUKUSA-N	487.578	2.101	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(C(=O)c2ccco2)CC1	9577289	OXQOCUJGEJIMOP-UHFFFAOYSA-N	451.932	2.316	0	40	JEAB	
COc1ccc(NC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2cccs2)cc1	9746505	IEYKSBVMLQLFGF-MRXNPFEDSA-N	451.570	2.445	0	40	JEAB	
COc1cc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl	10849748	NZHVJGPIFUFZQS-UHFFFAOYSA-N	456.904	2.388	0	40	JEAB	
Cc1nc(Cc2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cs1	11104535	KZHADQQEGKQVLO-UHFFFAOYSA-N	479.609	2.051	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)CC1	11696142	OBIWBHRTCSTJLY-IBGZPJMESA-N	481.578	2.071	0	40	JEAB	
C[C@H](c1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)n1-c1ccc(F)cc1)N(C)C	12516453	QNEDLGPVJZRVEW-CQSZACIVSA-N	489.577	2.407	0	40	JEAB	
Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)C[S@](=O)CC(=O)Nc2ccc3c(c2)OCO3)c1	12708538	CWMMHKYJPVYMBD-UMSFTDKQSA-N	487.578	2.359	0	40	JEAB	
C[C@@]1(CSc2ccccc2C(=O)NCc2ccc(N3CCCC3=O)cc2)NC(=O)NC1=O	12814941	QKUIFESUXPOTMJ-QHCPKHFHSA-N	452.536	2.434	0	40	JEAB	
CC(C)CN(C(=O)c1cc(=O)[nH]c2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12892737	GLQNVKLRVLAOEV-UHFFFAOYSA-N	459.506	2.311	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc3ccc(C(F)(F)F)cn23)cc1S(=O)(=O)NC(C)C	13003612	VRQAMKXOTOIFNA-UHFFFAOYSA-N	471.461	2.373	0	40	JEAB	
O=C(c1ccccc1)N1CCN(C[C@H](O)COc2ccc(I)cc2)CC1	13425410	UOYXQFIUKARMNG-SFHVURJKSA-N	466.319	2.489	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1	15619430	OVLKUHMYYORFNT-UHFFFAOYSA-N	490.326	2.459	0	40	JEAB	
O=C(Cn1cnc2sccc2c1=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	17847361	XRKQDFKYPIYOGJ-UHFFFAOYSA-N	487.390	2.298	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	18193145	CIGZQJNLCCYPFH-UHFFFAOYSA-N	450.495	2.013	0	40	JEAB	
CCCCn1c(N)c(N(C)C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c(=O)[nH]c1=O	19202161	SWRHHFIXDJCTBJ-UHFFFAOYSA-N	491.614	2.149	0	40	JEAB	
COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1	19824717	ZENHTMODYLMDIO-OAQYLSRUSA-N	474.627	2.115	0	40	JEAB	
O=C1COc2ccc(S(=O)(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)cc2N1	28057189	KEAGSZUHGBTRMP-UHFFFAOYSA-N	450.826	2.475	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(Cl)c4)c(=O)c3s2)C1	33141183	SUGAYKGSPRYOBS-CYBMUJFWSA-N	474.974	2.498	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1C	36092122	IQRNEGIJSHVUQJ-UHFFFAOYSA-N	465.641	2.205	0	40	JEAB	
CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3cccs3)N3CCN(C)CC3)cc2C[C@H]1C	40034470	AXZMGTOWKZGAHK-IERDGZPVSA-N	462.641	2.313	0	40	JEAB	
Cc1nc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc1C	44919814	DGOVBDOSZFDDLW-UHFFFAOYSA-N	454.549	2.151	0	40	JEAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	57589478	FUFDJHZAEFQUHE-SIKLNZKXSA-N	480.569	2.367	0	40	JEAB	
Cc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3C(=O)NC4(CCCC4)C3=O)C2=O)cc1	97986019	ZPPFPCRQSPGRNN-FOWTUZBSSA-N	456.524	2.012	0	40	JEAB	
O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]21)Nc1ccc2c(c1)OCCO2	101169699	VDYQLVDKAIFZDT-ROUUACIJSA-N	459.821	2.182	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222389639	QXIQCHPICWDSSA-QGZVFWFLSA-N	457.552	2.083	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222515453	NRVBXYIYHZPEMS-HNNXBMFYSA-N	479.986	2.472	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC(N)=O)cc2)C1	222597874	VBPBJGGBXNILPN-OAHLLOKOSA-N	465.959	2.416	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1	226069087	JQYREPJFOBKMJQ-UHFFFAOYSA-N	463.531	2.258	0	40	JEAB	
COc1ccc([C@H]2CN(C)[C@@H]3CCN(CC(=O)Nc4ccc5c(c4)oc(=O)n5C)C[C@H]23)cc1	257333415	YBKVROVOXWTGAZ-NJDAHSKKSA-N	450.539	2.498	0	40	JEAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc(C(=O)OC)c1	408584543	RBJVENOGGRXGES-UHFFFAOYSA-N	478.523	2.354	0	40	JEAB	
COc1ccc(/C=C/C(=O)NCc2c3c(c(OC)c4c2OCO4)C(=O)N(C)CC3)c(OC)c1	604405399	RZVVLSCBVJQTDL-SOFGYWHQSA-N	454.479	2.399	0	40	JEAB	biogenic
Cc1cc(C)c2cc(CN(Cc3nnnn3C[C@@H]3CCCO3)C[C@H]3CCCO3)c(=O)[nH]c2c1	927384	YGKFXZLZGALUDQ-UXHICEINSA-N	452.559	2.492	0	40	JEAB	
CC(C)(C)NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	3311892	GAOHGJDEXMTJGH-UHFFFAOYSA-N	473.551	2.215	0	40	JEAB	
O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1cccs1	8990611	DKRGGSLYSLGDJW-UHFFFAOYSA-N	455.989	2.235	0	40	JEAB	
Nn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc(CCC(=O)O)c1=O	9128403	VBEANYWCSKXEJJ-UHFFFAOYSA-N	455.521	2.291	0	40	JEAB	
CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1	9440108	CPNVBIPBOYEKQG-IRXDYDNUSA-N	479.624	2.325	0	40	JEAB	
Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c(=O)c1NC(=O)c1ccccc1F	9518090	WLFVBQUEDQDWHW-UHFFFAOYSA-N	457.443	2.203	0	40	JEAB	
O=C(COC(=O)c1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9561775	BUQPOSKZGTVPBE-UHFFFAOYSA-N	483.340	2.266	0	40	JEAB	
CCOc1ccc(NC(=O)CN2C(=O)COc3ccccc32)cc1S(=O)(=O)N1CCCC1	9583902	ZCVPUNYBCVPLHA-UHFFFAOYSA-N	459.524	2.234	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	9712445	DYHDSQQUKFLBJF-INIZCTEOSA-N	471.535	2.234	0	40	JEAB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(Cl)cc1Cl	9974869	XPAAADFOPLSXHD-KNJMJIDISA-N	492.308	2.028	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1cc(=O)c2ccccc2o1	11964363	YUNPTALWEFHWJP-UHFFFAOYSA-N	491.529	2.346	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)n(C)c1=O	12601453	FCFYMNMZUSEAOA-UHFFFAOYSA-N	462.491	2.474	0	40	JEAB	
O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	12619902	OCUXLWMTTXCKPR-UHFFFAOYSA-N	492.561	2.465	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc(NC(C)=O)cc1	12854361	ZKMDKYDGZPEWLF-IBGZPJMESA-N	493.607	2.133	0	40	JEAB	
COC(=O)c1sc(NC(=O)CCN2CCN(c3ccc(Cl)nn3)CC2)c(C(=O)OC)c1C	12919147	RCVGBQLFTCOCOK-UHFFFAOYSA-N	481.962	2.224	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cccc(S(N)(=O)=O)c1	13073240	PMLOAIDFAZJRJS-UHFFFAOYSA-N	491.547	2.404	0	40	JEAB	
CCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1=O	13115827	GYDXPNVSMIFECY-UHFFFAOYSA-N	484.578	2.387	0	40	JEAB	
CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2	13502875	DQHHIRSEMWMHPK-UHFFFAOYSA-N	475.567	2.074	0	40	JEAB	
C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1C	13845065	TUANCWWOHFFEHC-CQSZACIVSA-N	479.566	2.227	0	40	JEAB	
CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2[C@@H]1c1cc(OC)c(OC)cc1OC	14163519	WCJZOWCTWSXRBK-GOSISDBHSA-N	478.527	2.421	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc(OC(F)F)c1	15982404	KCDMUPFADHARBM-UHFFFAOYSA-N	484.477	2.413	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)OC(F)(F)O2	16104004	JSKGVNRZSBTWOE-UHFFFAOYSA-N	481.477	2.260	0	40	JEAB	
COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cn1nnn(-c2ccccc2)c1=O	16362665	GTWYINXJZQBHPX-UHFFFAOYSA-N	474.477	2.337	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1N1CCCC1=O	20050293	ZJNOOWDNOCYYMM-UHFFFAOYSA-N	456.524	2.421	0	40	JEAB	
CCCCc1ccc(N2C(=O)[C@@H]3[C@H](CC(N)=O)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	20611644	NLCRWQGQENCJHE-BINBFKAUSA-N	480.952	2.483	0	40	JEAB	biogenic
CCN(CC)[C@H](CNC(=O)Cn1c(=O)n(CC)c(=O)c2ccccc21)c1cccc(OC)c1	22700828	MYBURLQDRGPTPP-JOCHJYFZSA-N	452.555	2.391	0	40	JEAB	
CN(/C=C/c1nnnn1-c1ccc(F)cc1)CCN(C)/C=C/c1nnnn1-c1ccc(F)cc1	22942473	VIXGMQIWKDNCRA-PHEQNACWSA-N	464.484	2.421	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1	24203780	WUEJTRNTDAFMKV-UHFFFAOYSA-N	494.577	2.290	0	40	JEAB	
Cn1cnc2c1c(=O)n(CC(=O)N[C@@H](c1ccc3c(c1)CCCC3)c1cccs1)c(=O)n2C	24658679	HDETYXGERMLWSX-FQEVSTJZSA-N	463.563	2.280	0	40	JEAB	
O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N1CCC(NS(=O)(=O)c2ccccc2)CC1	32889535	PHZJLGHUYADZHL-QHCPKHFHSA-N	490.601	2.352	0	40	JEAB	
O=C(CSc1nnc(N2CCN(C(=O)Cn3cnc4ccccc43)CC2)s1)NCc1ccco1	38488237	JPOHUOLNUOZHMG-UHFFFAOYSA-N	497.606	2.238	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCc3ccc(NC(=O)C4CC4)cc3)C2=O)cc1	89914319	AURLFBVMKFYGBG-XMMPIXPASA-N	450.495	2.127	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222892220	DMHHQZWWDNTFIP-MRXNPFEDSA-N	496.427	2.421	0	40	JEAB	
COc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1ccc(Br)cc1	256055298	BAFCVMSZWCCIJF-MFOYZWKCSA-N	487.335	2.487	0	40	JEAB	
CCOc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1ccc(OC)cc1	256055774	SQFDTLBMYBKIGN-ODLFYWEKSA-N	452.492	2.124	0	40	JEAB	
COc1ccc([C@H]2[C@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)c(OC)c1OC	257198859	KFYGSWIZNNAVCV-JAOIYPECSA-N	481.549	2.039	0	40	JEAB	
CCc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)on1	257286603	PMFDRJSXSCUZHC-UWJYYQICSA-N	458.534	2.450	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2	260571877	DZVNLJQQVXUGQA-QGZVFWFLSA-N	475.567	2.043	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4)CC3)C2)c1	408555621	BFSZXRUFQSHIJT-IBGZPJMESA-N	473.595	2.453	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc(Cl)cc1	408626358	YFRRQRCIRUWHSN-UHFFFAOYSA-N	482.002	2.301	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1	408664768	ZXBQNMLSBTZJFY-HNNXBMFYSA-N	474.311	2.433	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)c(F)c1	408694957	LIPQJUFFTLRIMR-UHFFFAOYSA-N	473.523	2.154	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)ccc1OCC(N)=O	409238540	DVMBOKLYGFZWBM-CAOOACKPSA-N	459.455	2.373	0	40	JEAB	
O[C@]1(COc2cccc(F)c2)COCCN(Cc2ccc(OCCN3CCOCC3)cc2)C1	585274525	ZPYULACUMAFAFP-VWLOTQADSA-N	460.546	2.179	0	40	JEAB	
Cc1nc2ccccn2c1C(=O)NC[C@@H]1Cc2c(nn(C)c2C(=O)NCc2ccccc2)CO1	1614937458	LFXPWKRCQYCZQB-SFHVURJKSA-N	458.522	2.178	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)CNC(=O)c3ccccc3)CC2)CC1	9305133	STSMGYAIPHABCE-UHFFFAOYSA-N	464.566	2.012	0	40	JEAB	
C[C@@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)C(=O)N1CCCC1	9468179	FDDUDKLTIKHUEM-OAHLLOKOSA-N	460.508	2.426	0	40	JEAB	
O=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	9548864	KDZYCYNXSGQACQ-INIZCTEOSA-N	498.623	2.252	0	40	JEAB	
CCOc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	9613161	GCQCQXLPLALZQJ-UHFFFAOYSA-N	462.524	2.210	0	40	JEAB	
O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	9795472	CAXWPKFRLCGQCJ-UHFFFAOYSA-N	468.535	2.338	0	40	JEAB	
O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(NS(=O)(=O)c2ccccc2)CC1	9994253	QXRNGJPCZPUVDZ-QGZVFWFLSA-N	497.664	2.118	0	40	JEAB	
CCOc1ccc(CC(=O)NCCS(=O)(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1	10705476	CJYMDDPTZLOCIF-UHFFFAOYSA-N	462.568	2.149	0	40	JEAB	
O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1	12634444	PZQZMQUSIWNSRO-HSZRJFAPSA-N	475.586	2.416	0	40	JEAB	
CC(C)Cn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1N1CCOCC1	12778562	IFXNJBWKZRIVNX-UHFFFAOYSA-N	464.617	2.151	0	40	JEAB	
Cc1cc(C(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1	14142381	XWEJDZKCGFBVQF-GOSISDBHSA-N	465.535	2.243	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCO[C@@H](COc3ccccc3)C2)c(C)c1NS(C)(=O)=O	15022002	AEWNWWYYOMVOKO-GOSISDBHSA-N	454.570	2.143	0	40	JEAB	
CCCCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1	20554768	XJJDZXXZIYNQCN-LJQANCHMSA-N	480.613	2.359	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(CC(=O)Nc4cccc(C(=O)NC5CC5)c4)CC3)n2)cc1	22828506	RZLXWYAHGKITNM-UHFFFAOYSA-N	490.564	2.394	0	40	JEAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O	23817902	HRIGTYVJRREORL-DEOSSOPVSA-N	454.502	2.148	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C[C@H]3CCCO3)CC2)Cc2ccco2)cc1	23846445	HUSGHDZOTCJQLY-HXUWFJFHSA-N	461.584	2.102	0	40	JEAB	
O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2)C1=CN2CCS(=O)(=O)N=C2C=C1	24993365	ZHINDQMVOKFMFD-UHFFFAOYSA-N	480.502	2.146	0	40	JEAB	
C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc2c(c1)OCO2	35379985	CPGNLZOJLATHFY-QGZVFWFLSA-N	471.579	2.088	0	40	JEAB	
CN1[C@@H](CCC(=O)N2CCN(c3ccccc3)CC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccccc1	35442439	GGYREFJUUKSMNP-WEWMWRJBSA-N	475.637	2.189	0	40	JEAB	biogenic,in-vitro
O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCc2sccc2[C@H]1c1cccs1	36394317	YYQAWNWWGYOPCN-DJJJIMSYSA-N	463.606	2.449	0	40	JEAB	
COc1cc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(C)cc4)c3=O)n2)cc(OC)c1OC	38486648	JYUQJYPEJPDENS-UHFFFAOYSA-N	489.492	2.469	0	40	JEAB	
O=C(CN1CCN(CC(=O)Nc2cccc(I)c2)CC1)NCc1ccccc1	95947118	UWOIPQXTMVKCMM-UHFFFAOYSA-N	492.361	2.164	0	40	JEAB	
CCCCOc1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OC)cc1	100876634	GNTRRZHWTTUTEJ-LNVKXUELSA-N	477.564	2.443	0	40	JEAB	
CNC(=O)c1cccc([C@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccc(F)cc3)CCN2C)c1	257274767	NMNONUKTQONJMO-OAQYLSRUSA-N	454.546	2.138	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1	408620417	JNVRIQMSXYFREO-UHFFFAOYSA-N	462.524	2.210	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(C)c1Br	408663538	PXVBPFLDPXYSPV-RPLLJCPNSA-N	461.312	2.355	0	40	JEAB	
O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N(CC1CC1)C[C@@H]1CCCN2CCCC[C@H]12	524732199	HSRUQMQPZJOCTQ-NZQKXSOJSA-N	465.598	2.016	0	40	JEAB	biogenic
Cn1c(=O)c2c(nc(SCC(=O)NC3CCCCC3)n2Cc2ccc(F)cc2)n(C)c1=O	1222954	NLASRNFOMYJSKS-UHFFFAOYSA-N	459.547	2.162	0	40	JEAB	
COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(Cl)cc2)cc1	1896857	BHNFOTHVERHHOF-HXUWFJFHSA-N	494.813	2.328	0	40	JEAB	
Cc1cc(C)c2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(Br)c1)CN=3)C(=O)N2	2348067	RVOAWJXKUMBGJR-VLGSPTGOSA-N	469.364	2.495	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O	3459502	UCROLGBRQICXCZ-OAQYLSRUSA-N	473.327	2.279	0	40	JEAB	
Cc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3557199	WYLIYHBTRKFUES-UHFFFAOYSA-N	466.943	2.332	0	40	JEAB	
O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1	8754534	OCZBSAJRFFBPAV-UHFFFAOYSA-N	476.356	2.177	0	40	JEAB	
CCn1c(S[C@H](C)C(=O)NCc2ccco2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	8965565	UTGSKFOIFPXOSJ-OAHLLOKOSA-N	478.596	2.467	0	40	JEAB	
CCOC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(=O)OC)C1	9639060	ZTVCKDVYRNIMRR-UHFFFAOYSA-N	471.491	2.284	0	40	JEAB	
CC[C@@H](Sc1nc(=O)cc(N)n1-c1cccc(C)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9805940	SCHJGXIDJSXDJK-QGZVFWFLSA-N	473.580	2.280	0	40	JEAB	
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	10188059	NQVXMQISJRMUEF-UHFFFAOYSA-N	492.560	2.117	0	40	JEAB	
Nc1nnnn1Cc1nnc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)n1-c1ccccc1	12377098	AUAQSASJSCHDKI-UHFFFAOYSA-N	465.326	2.165	0	40	JEAB	
COc1ccc(C(=O)N(C)CCOc2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCOCC1	12922102	QFUXCELDOBZIFH-UHFFFAOYSA-N	462.568	2.484	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccs3)CC1)C2=O	13128872	MRFJVKWEOGNYBV-YWZLYKJASA-N	454.618	2.149	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)cc1	14094714	CDMZGLILORUQOR-JOCHJYFZSA-N	476.530	2.262	0	40	JEAB	
Cc1ccc(Cn2nc(C)c(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2Cl)cc1	14252526	AVARGBPEIYYPOG-GOSISDBHSA-N	450.992	2.147	0	40	JEAB	
O=C(Nc1ccc(Cc2ccc(NC(=O)NN3CCOCC3)cc2)cc1)NN1CCOCC1	16401926	HEWRNIAAQVYFDO-UHFFFAOYSA-N	454.531	2.015	0	40	JEAB	
O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	16778900	BRBJVMWIGODCHR-HNNXBMFYSA-N	450.498	2.109	0	40	JEAB	
CCOC(=O)[C@@](NCCc1ccc(OC)c(OC)c1)(NC(=O)c1cccnc1)C(F)(F)F	20609063	XTBRFNYNSZUPFX-HXUWFJFHSA-N	455.433	2.483	0	40	JEAB	
CC(=O)c1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)CN3CCOCC3)CC2)c1	22277793	HYDIVLQRAROFQN-VWLOTQADSA-N	464.566	2.045	0	40	JEAB	
O=C(Nc1nc(CC(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)cs1)C1CC1	23098867	OKPMBTYECKJIRA-UHFFFAOYSA-N	458.569	2.490	0	40	JEAB	
CN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)CC1	30863589	NNCAPMYXJDURAK-UHFFFAOYSA-N	491.485	2.289	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)C1	57490407	ASSVJXVMADPVNL-AWEZNQCLSA-N	459.499	2.155	0	40	JEAB	
COc1ccc(S(=O)(=O)c2cnc(N3CCN(C(=O)c4ccco4)CC3)nc2N)cc1Cl	71771599	ZPQCPVQWOYNMRY-UHFFFAOYSA-N	477.930	2.109	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cccn2-c2cccc(I)c2)CC1)NC1CC1	84372777	DZCJNOBULFQNHE-UHFFFAOYSA-N	478.334	2.118	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@@H]32)cc1	101168946	WXYIJBXWQUYFPM-RBUKOAKNSA-N	485.884	2.457	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccc(N(C)C)cc2)[C@H]31	170612508	FBHZBLHSTRRTPG-KDNRNTMUSA-N	499.614	2.449	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1	222745218	BNFIDJXZNPZNJI-UHFFFAOYSA-N	492.985	2.420	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223112186	SOSFPXLDKWBDOV-HZPDHXFCSA-N	475.542	2.302	0	40	JEAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1	224029933	MDBQFBDCSKRDOO-QGZVFWFLSA-N	499.589	2.316	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225111469	CJYMXQXHVTXKHF-QZTJIDSGSA-N	471.579	2.472	0	40	JEAB	
CN1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H](O)[C@@H](N5CCN(C)CC5)C[C@H]43)C[C@H]2O)CC1	253501289	RKCQYHLOQCFYLT-QQNZGCDDSA-N	488.761	2.203	0	40	JEAB	
CNC(=O)c1cccc([C@H]2CN(C(=O)C(C)(C)NC(=O)Cc3cccc(F)c3)CCN2C)c1	257214299	CLMRBDIDUTVYBN-OAQYLSRUSA-N	454.546	2.138	0	40	JEAB	
COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](CC[S@](C)=O)NC(C)=O)CC[C@H]3O[C@@H]21	257294409	QTZLAZTYBXUJKB-UZXKCTPVSA-N	492.638	2.434	0	40	JEAB	
COCCN1CCN(C(=O)CCc2ccc3c(c2)CN(C(C)C)CC(=O)NCCCCCO3)CC1	643575041	CIHSXKWJUNNPCN-UHFFFAOYSA-N	488.673	2.299	0	40	JEAB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3[C@@H]3CCS(=O)(=O)C3)C(=O)[C@@]12C	1547139495	REZKQFDDPSZWCC-IPQOISQHSA-N	458.492	2.361	0	40	JEAB	biogenic
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OC)c(OC)c4)sc3nc2=O)cc1	2415748	WSQAPQOBKQMHCY-STZFKDTASA-N	465.531	2.456	0	40	JEAB	
NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	4016465	GMYNNEZXCQSROD-XZOQPEGZSA-N	461.518	2.443	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCc1ccco1	4057882	LGAQKLZPUUURLS-UHFFFAOYSA-N	483.546	2.264	0	40	JEAB	
C[C@]12C(=O)N(c3cccc(C(=O)NN4CCOCC4)c3)C(=O)N1CCc1c2[nH]c2ccccc12	8918294	WQSSDVMIAIVONT-VWLOTQADSA-N	459.506	2.385	0	40	JEAB	biogenic
CCOC(=O)c1c(NC(=O)COC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)sc(C)c1C	9585291	GGSFDNHQYUGQTR-QGZVFWFLSA-N	494.591	2.410	0	40	JEAB	
Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1	9665256	MDFUWMUHZQHFCQ-UHFFFAOYSA-N	450.488	2.259	0	40	JEAB	
O=C1NCCN(C(=S)Nc2ccccc2F)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1	10339339	ZDQQRPKJKTZOTD-HXUWFJFHSA-N	455.559	2.062	0	40	JEAB	
Cc1ccc(SCC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1	10708159	CMORQHNNQCDIEI-UHFFFAOYSA-N	489.642	2.323	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCOCC1	12532515	CTKWYLJFLHUMKS-OAHLLOKOSA-N	488.591	2.372	0	40	JEAB	
O=C1C(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1Cc1cccs1	12568787	JBTBKAPEHPSMKB-UHFFFAOYSA-N	498.586	2.156	0	40	JEAB	
C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	12743095	AZVLFDVYBHPFHI-LLVKDONJSA-N	491.422	2.487	0	40	JEAB	
COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1F	12792717	OLZWUNSQRJCQRW-UHFFFAOYSA-N	450.488	2.142	0	40	JEAB	
Cc1ccccc1N1CCN([C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1	13042105	VFUQNRPJFLSLCF-OAQYLSRUSA-N	486.638	2.474	0	40	JEAB	
CC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1	13503161	UZHNRKJYYKOGES-FPOVZHCZSA-N	495.548	2.350	0	40	JEAB	
CC(=O)c1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	13505895	RUAMQLCLJMROGG-LJQANCHMSA-N	456.499	2.233	0	40	JEAB	
COc1cccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c1	14242914	RSCQRCIZEPAATJ-LIRRHRJNSA-N	459.524	2.329	0	40	JEAB	
C[C@H](NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)C12CC3CC(CC(C3)C1)C2	15737487	JXRBFLJKVVVCTQ-WOBADCFVSA-N	480.652	2.487	0	40	JEAB	
O=C(CSc1nc(O)cc(=O)n1C1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	16032700	DRHFPYBNAQZHFJ-CVEARBPZSA-N	456.568	2.354	0	40	JEAB	biogenic
Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1C	16043040	ZIEDKUBMAUXDOD-QGZVFWFLSA-N	457.483	2.333	0	40	JEAB	biogenic
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1	19821130	GOAIGXZHXWTDDI-UHFFFAOYSA-N	479.624	2.132	0	40	JEAB	
CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(OC)c(C)c1	19929850	IHEPBDKVCPPPGE-UHFFFAOYSA-N	489.594	2.087	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)OCc3cc(=O)n4ccsc4n3)c12	21441483	NDBUAXHXDGQWSQ-OAHLLOKOSA-N	499.574	2.403	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)c1	24752244	LJAJKSJQYSYGKZ-UHFFFAOYSA-N	498.561	2.118	0	40	JEAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC	26112107	RKLNPEYNZWBUJF-UHFFFAOYSA-N	467.569	2.030	0	40	JEAB	
CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ncccn2)cn3C2CC2)CC1	32616685	MMFVSESHURHQHY-UHFFFAOYSA-N	450.474	2.186	0	40	JEAB	
CC(C)[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)NCc1ccc2c(c1)OCO2	32873600	YRUGCNXWFTYZFL-FQEVSTJZSA-N	495.985	2.390	0	40	JEAB	
COCCn1c(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nc2ccccc21	32911124	JWWHNUCLBBFLCQ-QFIPXVFZSA-N	496.589	2.286	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1	35672521	SLWXQMIDVMBDAH-GOSISDBHSA-N	497.591	2.259	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)CC1	35681150	REOHKJXCVCTOIB-NYYWCZLTSA-N	462.572	2.288	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H](c5ccco5)c5sc(=O)[nH]c5S[C@H]43)[C@H]2C1=O	40210120	LPGFHJNTNQBCKA-NELPLBFISA-N	460.533	2.368	0	40	JEAB	
C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCCN1C(=O)CNC1=NS(=O)(=O)c2ccccc21	58180683	UPHXBXQFQZFIKL-ZBFHGGJFSA-N	450.561	2.019	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	100872209	FKMRIPWFFVLOAJ-IQDYQZQWSA-N	472.544	2.003	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175350	FBHZBLHSTRRTPG-UZYDIRNWSA-N	499.614	2.449	0	40	JEAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	170612479	PBKBQPGPUJJZBR-FHAXFVPMSA-N	485.587	2.060	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)c1	222533380	HTSCLJFOSLEPRR-QGZVFWFLSA-N	495.623	2.260	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222818396	OFOFVECIUQFZKY-SFHVURJKSA-N	461.584	2.259	0	40	JEAB	
CN(C)CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cn1	225928888	IDSGPWZUEUSRCY-UHFFFAOYSA-N	470.954	2.405	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3ccccc3C)C(=O)[C@H]24)no1	245227285	JUJDCRSGAUEBHO-HULAXLKRSA-N	464.522	2.500	0	40	JEAB	
O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@H](Cc2cccn3nccc23)C1	257245070	INYZLXXNRMJYMC-OAQYLSRUSA-N	464.566	2.377	0	40	JEAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	408616215	XMZCKCFWJDPCTK-GOSISDBHSA-N	468.529	2.269	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1	408702436	GBRANAVILYTXHS-UHFFFAOYSA-N	483.612	2.126	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2	408703500	SSCCPLLWSWJDIM-UHFFFAOYSA-N	472.523	2.008	0	40	JEAB	
COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(CN(C(=O)Nc4ccc(F)cc4)C3)C2)cc1	604381751	MRSGRJUGRSEAIM-HXUWFJFHSA-N	454.502	2.277	0	40	JEAB	biogenic,in-vitro
COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(OC)cc2)CN1C(=O)C=C(C)C)C(C)C	3838917	RKJBRMNRZVBKBM-HFSMHLIXSA-N	474.558	2.066	0	40	JEAB	biogenic,in-vitro
COCCNC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)c1snc(C(N)=O)c1N)C1CCCC1	6136210	ADOFJKMOYVWEBG-FQEVSTJZSA-N	496.593	2.261	0	40	JEAB	
COCCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6904802	PBKVPBXGXPGKFN-GOSISDBHSA-N	477.562	2.242	0	40	JEAB	
CCOc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c3=O)cc1	8849435	GFVZRWHKWOGUQY-UHFFFAOYSA-N	491.426	2.493	0	40	JEAB	
O=C(CSc1nnc(CN2CCCC2)n1Cc1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O	9245822	SRQNYTCPNYYXPA-UHFFFAOYSA-N	497.625	2.300	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)NC(=O)N[C@@H]1c1cccs1	9315641	PMKSCAXPNYGHLE-ORAYPTAESA-N	473.507	2.104	0	40	JEAB	
CC(=O)Nc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1NC(=O)c1cccs1	9518276	ZUIDRQZJBPXXRW-UHFFFAOYSA-N	457.537	2.451	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(-n2cncn2)cc1	9586864	RLUQTSYITLJBHA-QGZVFWFLSA-N	497.577	2.317	0	40	JEAB	
Cn1cnc2c1c(=O)n(CCCSc1nnc(COc3ccccc3Cl)o1)c(=O)n2C	9634945	IMVDLUSVHMVVSK-UHFFFAOYSA-N	462.919	2.232	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(Cl)c4c(c3)OCO4)CC2)cc1	9986068	PPZMJJHUPDJIAP-UHFFFAOYSA-N	465.915	2.207	0	40	JEAB	
Cc1cc(C)c2c(c1)[C@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	12882743	WDOSHAZEVLFMIE-VLMJQKPGSA-N	461.518	2.131	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(F)cc1F	12978691	CQBYOAJOKDQMLH-UHFFFAOYSA-N	454.451	2.090	0	40	JEAB	
C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	13117635	DQGORLVTBOHDNQ-MJGOQNOKSA-N	487.004	2.412	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	13164514	KVLNECYWMCBYNU-UHFFFAOYSA-N	498.026	2.069	0	40	JEAB	
Cc1csc(CC(=O)N2CCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)n1	13164637	CHXYNUGSXNDADF-UHFFFAOYSA-N	450.564	2.177	0	40	JEAB	
COc1ccc(Cn2nccc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(OC)c1OC	14231697	BJUSXXPRIXKKDY-UHFFFAOYSA-N	474.539	2.460	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c(OC)c1	14242917	CVDMOZBYIYZFLF-HOCLYGCPSA-N	470.478	2.034	0	40	JEAB	
Cc1nc2sc(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)c2c(=O)[nH]1	16097446	LJUWXRUTYZTHDX-UHFFFAOYSA-N	490.563	2.181	0	40	JEAB	
COc1cc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc2c1OCCO2	17184484	NUZAWGMLJITFHX-UHFFFAOYSA-N	453.451	2.060	0	40	JEAB	
CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)n1	18036885	ABXUUFOHMYMGHE-OKILXGFUSA-N	467.569	2.299	0	40	JEAB	
O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	19593608	LVLGVQQQVNFGMK-DJNYIULYSA-N	461.562	2.466	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	20033056	KEOALXLLSODLGR-UHFFFAOYSA-N	493.651	2.361	0	40	JEAB	
COc1ccc(-c2nn3c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3nc2O)cc1	22720590	TZJMDRUOACZZHT-UHFFFAOYSA-N	452.452	2.360	0	40	JEAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)c1	32776209	AVONAFPQDJEOEN-INIZCTEOSA-N	452.511	2.498	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)ccc1Cl	32848230	PIRGHTBZNUZHGY-UHFFFAOYSA-N	474.004	2.006	0	40	JEAB	
COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCCc2c[nH]c3ccccc23)cc1C	36589744	PPCHMKCHKYFAOI-IRLDBZIGSA-N	462.593	2.257	0	40	JEAB	
COc1ccc2c(ccn2CCNC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3OC)C2=O)c1	96231156	HXDYTNMCFWEVNX-IBGZPJMESA-N	450.495	2.285	0	40	JEAB	
Cc1ccc(C(=O)c2ccccc2NC(=O)CNC(=O)CNS(=O)(=O)c2ccccc2)cc1	97165874	DHQAVVWNEFMAPU-UHFFFAOYSA-N	465.531	2.259	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)s1	224225518	KPYJGLYZUZCLAN-VIFPVBQESA-N	464.978	2.250	0	40	JEAB	
CC(C)[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN([C@@H](C)C(=O)NC2CCCC2)CC1	505361273	DUOFJBWDVYMCQM-PGRDOPGGSA-N	475.609	2.241	0	40	JEAB	
CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCNC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)OC(C)(C)O1	524733205	FLRUERMANGEHQI-MDZRGWNJSA-N	489.569	2.276	0	40	JEAB	
Cc1ccc(NC(=S)NCCN(C(=S)Nc2ccc(C)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575421363	PHIAXOJBIWGCCF-PMACEKPBSA-N	492.692	2.447	0	40	JEAB	
O[C@H]1CCN(Cc2cccc(OCCn3cncn3)c2)C[C@]1(O)COc1cc(F)cc(F)c1	585282369	IKYOQZPZOTXBLS-GOTSBHOMSA-N	460.481	2.012	0	40	JEAB	
O=C1NC2(CCOc3ccccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(CC1CCCCC1)CC2	1548889917	LVEFNAJGQDBAAT-RTWAWAEBSA-N	491.654	2.124	0	40	JEAB	
COc1ccccc1[C@H]1CN(C(C)=O)CCN1C(=O)c1ccccc1OCCN1CCOCC1	1615526546	SFMJPUSUZNZEBT-HSZRJFAPSA-N	467.566	2.452	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1	3257631	YNFKFTQWCBXILI-UHFFFAOYSA-N	481.578	2.338	0	40	JEAB	
COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2cccc(SC)c2)CN1C(=O)CSC)C(C)C	4200880	RYCDMCFSLRNDTE-VDZJLULYSA-N	496.655	2.176	0	40	JEAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8443184	ZETMNFXFRLVPGZ-MRCZTLKWSA-N	464.499	2.233	0	40	JEAB	
CCN(C(=O)CNc1ccc(Br)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8747420	URSHEEUZZJOBEU-UHFFFAOYSA-N	472.343	2.395	0	40	JEAB	
CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)c1	8987633	YGEKXKFVIYNZIA-UHFFFAOYSA-N	450.900	2.431	0	40	JEAB	
CC(C)(C)c1nnc2sc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nn2c1=O	9441993	ISRDNPLGHSSMTA-UHFFFAOYSA-N	462.576	2.424	0	40	JEAB	
O=C(CSc1nnc2ccccn12)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	9662711	NDOQJERBUSAAOD-UHFFFAOYSA-N	467.960	2.134	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O	9691095	BARBQHSQFPAYMT-DEOSSOPVSA-N	467.478	2.415	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)CC1	9818489	PENNVWTXPMOKQM-UHFFFAOYSA-N	472.976	2.441	0	40	JEAB	
CC(=O)N1c2ccc(S(=O)(=O)NCCn3nc(-c4ccc(F)cc4)ccc3=O)cc2C[C@H]1C	9844643	IGLDDJDHVWBZMW-OAHLLOKOSA-N	470.526	2.325	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)n(C)c1=O	9952056	YJLFKVIDWMGRJM-UHFFFAOYSA-N	468.583	2.277	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)nc3)CC2)c(C)c1	10805675	DOQIVGZOZNYGKL-UHFFFAOYSA-N	451.932	2.042	0	40	JEAB	
O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCC1	12480357	YBGZNCJMSNWFNV-UHFFFAOYSA-N	480.500	2.296	0	40	JEAB	
Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(C)c1S(=O)(=O)N(C)Cc1ccco1	12563273	DFVGIAUPQSWPTL-UHFFFAOYSA-N	471.583	2.262	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1	12612608	JDLFMDMMCZTKCY-NRFANRHFSA-N	459.616	2.474	0	40	JEAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1OC	12754953	IGPVMBFNARTVRD-UHFFFAOYSA-N	476.551	2.192	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@@H]1c1ccc(OC)cc1	13127266	FQRWSCJJUMDVMW-OPAMFIHVSA-N	485.537	2.201	0	40	JEAB	
COCCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1	13509325	VERQARVGLMPHDZ-DEOSSOPVSA-N	474.521	2.372	0	40	JEAB	
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	13541960	CBENHWCORLVGEQ-HJOGWXRNSA-N	459.546	2.096	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCCOc2ccc(OC)cc2)c(=O)[nH]c1=O	14506775	OYHGHKSHKMAAOT-UHFFFAOYSA-N	482.537	2.166	0	40	JEAB	
CC[C@H](C)N(C(=O)CN1CCN(Cc2nc3ccccc3s2)CC1)[C@@H]1CCS(=O)(=O)C1	22917545	QHBDJKWMJLFBMA-ZWKOTPCHSA-N	464.657	2.228	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N3CCCc4ccccc43)cc2)CC1	32860288	LAQYXGSIAAFOKQ-GOSISDBHSA-N	499.589	2.064	0	40	JEAB	
O=c1occ(CN2CCCCC2)c(O)c1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	79501997	DHHMNFVBJHWMGR-UHFFFAOYSA-N	482.002	2.491	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2=O)cc1	96232118	RYUNVCWXJDAGCR-QFIPXVFZSA-N	450.539	2.240	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@H]43)n2)c(OC)c1	101272574	OEAMWEWOQHOXKL-ROUUACIJSA-N	452.402	2.386	0	40	JEAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1ccccn1	101486634	NWRSMLRMDSRAAN-CALCHBBNSA-N	479.002	2.252	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5)[C@@H]34)[C@@H]2C1=O	217628604	UEOITCYHVGYOKV-VYMJXCETSA-N	456.545	2.383	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223439266	NTDIOOWBUBIYMI-HXUWFJFHSA-N	465.547	2.154	0	40	JEAB	
O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccc(CN4CCOCC4)cc3)ccc21	224588514	YNLIVFBILLQZNI-UHFFFAOYSA-N	455.580	2.296	0	40	JEAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225059372	GVBGPAVPZDKXKX-FQEVSTJZSA-N	474.627	2.285	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225439114	LLHINHJKMOXJCF-QZTJIDSGSA-N	471.579	2.206	0	40	JEAB	
CCOC(=O)COc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(F)cc3F)CC2)cc1	225928004	LZJLOYFEPAHLRO-UHFFFAOYSA-N	468.478	2.497	0	40	JEAB	
Cc1ccc(Cl)cc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1C(=O)C(Cl)(Cl)Cl	575424483	ANNNYSXMNQKYIZ-VHSXEESVSA-N	469.195	2.279	0	40	JEAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)/C=C/c2ccccc2)CCCCOC[C@@H](O)[C@H]1O	643551533	PBDBYKOYOXWYLC-HHZJYRKPSA-N	490.641	2.339	0	40	JEAB	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NC[C@@H]1CCCO1)[C@@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O	1547208763	AIQKLXATIRCFMG-ZOPTUIBESA-N	476.577	2.267	0	40	JEAB	
CC1CCN(C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1	835549	PGSLJPIIZJIZLZ-JOCHJYFZSA-N	491.635	2.009	0	40	JEAB	
CN(C)c1nc(N(C)C)nc(N(C#N)[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1	2257069	QNIVBMUGUWCVTK-ZDUSSCGKSA-N	457.753	2.417	0	40	JEAB	
O=C(c1ccccn1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccc(F)c3)c(=O)n1C2	3841474	CEWXIZAZNGEOKP-JKSUJKDBSA-N	468.510	2.443	0	40	JEAB	biogenic,in-vitro
CN(C)S(=O)(=O)c1ccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1	8724673	QBNAEPODGDYUON-UHFFFAOYSA-N	497.503	2.249	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1	9095911	MCTLBVIDMDORQZ-XJKSGUPXSA-N	490.611	2.480	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCC(N)=O)N[C@]23C(=O)Nc2c3ccc(C)c2C)c1	9129964	BYBSQEAYEVBMHF-ZCWUUALQSA-N	466.538	2.350	0	40	JEAB	
C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9491809	VCMYEVLMXRAQSW-WMZOPIPTSA-N	492.981	2.217	0	40	JEAB	
CCCN(C(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@@H]1CCS(=O)(=O)C1	9506790	HROAUALFAHGJMJ-NQIIRXRSSA-N	454.548	2.320	0	40	JEAB	
Cn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21	9651360	ARCFRNYDGZHGPY-UHFFFAOYSA-N	461.497	2.178	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1Cl	9974691	HSSCLBDDPIZXLI-AWEZNQCLSA-N	451.932	2.487	0	40	JEAB	
COc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc(=O)n(N2CCN(C)CC2)c2c1CCC2	10255137	CRHONQVQDGLQSC-UHFFFAOYSA-N	497.543	2.374	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3cc(OC)c(OC)cc3c2=O)cc1	12821835	XLPUPZMTLPPJGG-UHFFFAOYSA-N	474.539	2.083	0	40	JEAB	
CCSc1nnc(NC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1	12881546	XTKBDSQAHLURSL-FNORWQNLSA-N	470.598	2.332	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnnn2-c2cccc(Cl)c2)c(N)n(Cc2ccccc2)c1=O	13118151	RVWMBFTUAODKTR-UHFFFAOYSA-N	497.968	2.265	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CCN(Cc2ccccc2)CC1	13131405	UGEUWYUAAOMANG-UHFFFAOYSA-N	471.623	2.421	0	40	JEAB	
C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	13163518	HYFFFSBBMBXLNX-DOTOQJQBSA-N	480.616	2.146	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc1OC	13585669	ORYALMOSKLPTIP-UHFFFAOYSA-N	450.538	2.263	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(S(C)(=O)=O)cc1	14246319	BKSHGKFHMNCOBZ-RDJZCZTQSA-N	475.592	2.128	0	40	JEAB	
Cc1cc(OCCCC(=O)N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)ccc1Cl	14849970	MDJNXWGXMYGWDF-UHFFFAOYSA-N	474.004	2.399	0	40	JEAB	
CC1(C)CCc2c(cc(OCC(=O)NCCN3CCOCC3)c3c4c(c(=O)oc23)CCC4)O1	20757646	CDADBKLXZLEVTM-UHFFFAOYSA-N	456.539	2.213	0	40	JEAB	biogenic
NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)c1	20864324	BHJFVVJDJIPSOY-UHFFFAOYSA-N	496.497	2.132	0	40	JEAB	
CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	22525832	OUCPRHRETGXITK-UHFFFAOYSA-N	461.525	2.291	0	40	JEAB	
CC(C)[C@@H]1Oc2ccccc2N(CC(=O)N(CCN2CCOCC2)Cc2ccncc2)C1=O	26416785	ZRFJUKLAIDYQQU-DEOSSOPVSA-N	452.555	2.193	0	40	JEAB	
CCOC(=O)c1cnn(-c2cccc(NC(=O)Cn3cnc4c(cnn4C)c3=O)c2)c1C(F)(F)F	32913514	RNCNBEQUPRBOEA-UHFFFAOYSA-N	489.414	2.150	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC(=O)OC(C)C)C2=O)o1	33491496	BYDGPQZFGTYNKP-DHDCSXOGSA-N	487.421	2.398	0	40	JEAB	
CCOc1ccc(CCNC(=O)Cn2c(=O)n(CCCOC)c(=O)c3ccccc32)cc1OCC	44841073	TWRCMQQTLGXYRX-UHFFFAOYSA-N	483.565	2.356	0	40	JEAB	
C[C@@H]1CN(C(=O)C2CCN(CN3C(=O)N[C@](c4ccccc4)(C(F)(F)F)C3=O)CC2)C[C@@H](C)O1	62621053	QUELFUTYDNFQMT-MCFFVMPBSA-N	482.503	2.301	0	40	JEAB	
O=C(C[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)NCCN1CCN(c2cccc(Cl)c2)CC1	63708011	GRJFYRVNIHVTAT-HXUWFJFHSA-N	497.024	2.336	0	40	JEAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C)C(=O)O)CC1	100770525	AAMBWUDHMWGQJO-JONQDZQNSA-N	459.609	2.145	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)c(=O)n(C)c1=O	103953687	VGWAGTJAKUXFBD-OWBHPGMISA-N	486.484	2.334	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1C(=O)NC(C)C	224731878	NMDXMOZLHVNKEV-UHFFFAOYSA-N	461.584	2.144	0	40	JEAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225111514	CJYMXQXHVTXKHF-ZWKOTPCHSA-N	471.579	2.472	0	40	JEAB	
CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225439750	ULOFMPBTAWCEOG-FQEVSTJZSA-N	471.579	2.207	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCC(C)C)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@@]2(C)O4)no1	231614341	ZHPYJZZZKXKBRN-HYFDYNSHSA-N	458.559	2.423	0	40	JEAB	
CCN1CCN(CCC(=O)N2CCC[C@@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn23)CC1	257229233	FXHHHTADTHCLRY-OAQYLSRUSA-N	467.618	2.093	0	40	JEAB	
CC[C@@H](C)Oc1c(I)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC	408592169	LIMAZKIXJQKJBQ-TZZQWBKVSA-N	474.251	2.454	0	40	JEAB	
COC(=O)c1cc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc(C(=O)OC)c1	408705136	YQQNGZYCFFGGFT-UHFFFAOYSA-N	492.506	2.173	0	40	JEAB	
COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCCn2cncn2)Cc2ccccc21	643554986	QKFBGYCSPPFZLS-UHFFFAOYSA-N	456.591	2.181	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2ccccc2C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643912979	FZABDFZQHOMXIF-UBFVSLLYSA-N	478.630	2.249	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nnnn1-c1ccccc1)n2CCCc1ccccc1	1264278	XTKWECLYZIIKHZ-UHFFFAOYSA-N	460.523	2.183	0	40	JEAB	
CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O	2233876	RNNNSLSLNGXKDC-QGZVFWFLSA-N	463.895	2.165	0	40	JEAB	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(C)=O)cc4)CC3)nc21	2338216	MURIJMQRTJNFCC-UHFFFAOYSA-N	480.550	2.231	0	40	JEAB	
C[C@H](OC(=O)c1cccc(I)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	3520928	BYECLXMGUSYKLK-JTQLQIEISA-N	474.276	2.123	0	40	JEAB	
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2	4217459	HRWCVUIFMSZDJS-SZMVWBNQSA-N	466.625	2.391	0	40	JEAB	world
CCCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2c1=O	8881421	MBPMLSIJMVFYHS-UHFFFAOYSA-N	454.552	2.343	0	40	JEAB	
COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N(C)CC(=O)Nc1ccc(F)cc1	9253046	GEDYRXCEVNGSRP-UHFFFAOYSA-N	450.488	2.049	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@]1(C3)C(=O)NC(=O)N(CC(C)C)C1=O	9453406	ILUFYXQHIHGYCH-NFQMXDRXSA-N	485.544	2.384	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2c(-c3cscn3)nc3ccccc32)CC1	9467270	PKNRJXLTHKPIKH-UHFFFAOYSA-N	486.579	2.298	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccccc5)CC4)ncnc32)cc1	9851456	RATPZHQMOPGDGX-UHFFFAOYSA-N	459.510	2.337	0	40	JEAB	
COc1ccc(CCNC(=O)COC(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cc1	9988783	GWVXMBBTVDVAOV-IWAYRVGRSA-N	495.985	2.128	0	40	JEAB	
Cc1ccc(OC[C@H](O)Cn2c(NCCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1C	10385411	BYNVDMGEJXQCTH-LJQANCHMSA-N	463.538	2.135	0	40	JEAB	
COC(=O)c1cnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)s1	12890321	DWPHKCNRSDZXCY-UHFFFAOYSA-N	451.526	2.172	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)CC2)cc1	12975983	ADMKQRLQSUFSEJ-SFHVURJKSA-N	461.609	2.442	0	40	JEAB	
O=C(c1ccccc1CSc1ncn[nH]1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	13109275	WOURUOSTCPLRPF-UHFFFAOYSA-N	457.581	2.385	0	40	JEAB	
COc1ccc(C)cc1NC(=O)CNC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1	15543651	WGAZAXPHCCKFGB-UHFFFAOYSA-N	452.555	2.087	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(C)c1C)c(=O)n2Cc1ccccc1	15629156	OZHKKARAMXYOMF-UHFFFAOYSA-N	461.522	2.310	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	19529668	ORWYOZASCLGCCB-UGCAPWQASA-N	468.506	2.484	0	40	JEAB	
CN1CCN(C(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1	22233223	YGIWELRMQCDURU-UHFFFAOYSA-N	451.976	2.459	0	40	JEAB	
C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCN(Cc2cccc3ccccc23)CC1	22790449	GVMZLEWJVAGVNJ-FQEVSTJZSA-N	480.634	2.352	0	40	JEAB	
O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2ccc(Br)s2)CC1	23701411	FUJBGHISSPAIFM-UHFFFAOYSA-N	469.405	2.410	0	40	JEAB	
CC[C@H](c1nnc(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1Cc1ccccc1)N(C)C	24762657	AFBKBOWXKNANFW-QZTJIDSGSA-N	465.645	2.077	0	40	JEAB	
O=C(Nc1cccc(Cl)c1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	25065514	UVSDEONANPKTLM-UHFFFAOYSA-N	465.963	2.110	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1	25145205	UWXHAZOOJIXEPS-JOCHJYFZSA-N	481.578	2.053	0	40	JEAB	
COc1ccc2c(c1)s/c(=N\C(=O)COCC(=O)/N=c1\sc3cc(OC)ccc3n1C)n2C	100852863	HBMOCKMFFYMEME-SXAUZNKPSA-N	486.575	2.382	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175579	FBHZBLHSTRRTPG-BQABJFHZSA-N	499.614	2.449	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)CC1	107596194	FDJSBSDUVLXPBB-OAHLLOKOSA-N	482.400	2.473	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]1[C@H]1C[C@@H]2[C@@H]2C(=O)N(CC(=O)O)C(=O)[C@@H]12	169683299	FBFLAKLJZPCBTA-ROCDRTMFSA-N	456.545	2.303	0	40	JEAB	
Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1NS(C)(=O)=O	224383159	CENPLTRPBPJUCJ-UHFFFAOYSA-N	495.623	2.350	0	40	JEAB	
CCOc1ccc(-c2noc(CNC(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)n2)cc1	224712857	XQVMHPRGDIQWEG-UHFFFAOYSA-N	460.512	2.226	0	40	JEAB	
Cc1cc(N2CCC[C@](O)(CN(C)C(=O)c3ccc(OCCN4CCCC4)cc3)C2)ncn1	257239865	HRDFBMVPIKUHJX-VWLOTQADSA-N	453.587	2.363	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408672765	ZWWZJXXKFDEPOY-NPACWLSJSA-N	456.495	2.155	0	40	JEAB	
O=c1nc(-c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)[nH]c2ccccc12	409252862	UGSKDNUDZUULNO-UHFFFAOYSA-N	487.520	2.241	0	40	JEAB	
CC(=O)Nc1ccc(N2C(=O)C[C@@H](N3CCC(n4nnc(-c5cccs5)n4)CC3)C2=O)cc1	575443480	BJYRRMOODSIDTH-GOSISDBHSA-N	465.539	2.329	0	40	JEAB	
O=C(N[C@@H](CCS(=O)(=O)n1ccnc1)C(=O)OCc1ccccc1)OCc1ccccc1	8642444	GIARRLWZCOENDL-FQEVSTJZSA-N	457.508	2.490	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3[C@H]3C=CC=NN23)cc1OC	9165098	BGXWMQNBPQJOKP-DHWLSRIRSA-N	461.474	2.309	0	40	JEAB	
Cc1ccccc1C(=O)N[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1	9764189	AKXQJXBDXDXNBI-HSZRJFAPSA-N	495.557	2.102	0	40	JEAB	
O=S(=O)(c1cccc2cccnc12)N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1	11859874	YVQLFSWAFRDEGO-UHFFFAOYSA-N	468.560	2.478	0	40	JEAB	
O=C(Nc1nc(-c2cccnc2)cs1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12	12606137	IRPYLCKOPNXBPF-UHFFFAOYSA-N	497.558	2.320	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)O[C@H](C)C(=O)N2CCOCC2)c1	12764789	YWPCNUAGQBNSER-KNQAVFIVSA-N	486.590	2.210	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc1OC	12891535	YUVYIOPAEJPJSZ-ZCIWVVNKSA-N	492.528	2.073	0	40	JEAB	biogenic
C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccc(Br)cc1	13019681	KUGSMCOAYWXXQI-ZDUSSCGKSA-N	466.357	2.061	0	40	JEAB	
CCCCCN1C(=O)NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@@H]32)C1=O	13556165	TXKSFZTUXWBIDO-OSPHWJPCSA-N	451.527	2.255	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCC(=O)Nc1c(C)nn(C)c1C	14023014	GJAXBRZJLVLJKU-UHFFFAOYSA-N	497.577	2.165	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)N(C)C)c1	20244889	NEQYCOAZCZVMTK-UHFFFAOYSA-N	474.583	2.027	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CCn2cnc3sccc3c2=O)N2CCOCC2)cc1OC	22703529	YTQYQKJGKDUKRO-SFHVURJKSA-N	472.567	2.055	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1	23324544	WUMFSANTACZNFP-QFIPXVFZSA-N	492.573	2.038	0	40	JEAB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1Br	35332358	FQNATRBZXHTWFJ-KPKJPENVSA-N	472.089	2.289	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)CC2)c(F)c1	57290229	LMVSPIUXCBWMDN-JOCHJYFZSA-N	487.597	2.366	0	40	JEAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	57594545	ZKBAXLJXNYPIAZ-UGKGYDQZSA-N	496.568	2.067	0	40	JEAB	
C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccc(CCN2CCOCC2)cc1	70007782	PXPWWYAMIGNCQZ-AREMUKBSSA-N	462.550	2.499	0	40	JEAB	
COc1ccc(N2Cc3nn(CC(=O)NCC4C5CC6CC(C5)CC4C6)c(=O)n3C2=O)cc1	96335733	MJZYKGSIMYZQCJ-UHFFFAOYSA-N	451.527	2.230	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	108031360	CCYNHLZBTYSTOR-QFIPXVFZSA-N	457.596	2.236	0	40	JEAB	
C[C@@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(C(N)=O)cc1	113482405	UAIVGZCGDFYQDX-YCPHGPKFSA-N	456.593	2.412	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222962380	WGQHJFGYOSUBNC-QGZVFWFLSA-N	473.595	2.232	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1C	226057245	PSTDUSIDSOKCCH-UHFFFAOYSA-N	456.524	2.322	0	40	JEAB	
CC(=O)N[C@@H](CC[S@](C)=O)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1	257255306	KGZNKNYFQMLGJC-MZRXPYLQSA-N	462.612	2.426	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)cc1	408659899	SZWYMYOXDKBOQG-IBGZPJMESA-N	481.505	2.237	0	40	JEAB	
O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1	409143161	VLSBKHKTGKXNFY-UHFFFAOYSA-N	456.337	2.215	0	40	JEAB	
Cc1nc(CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)cc(C2CCNCC2)n1	2037879939	YEFJRUDRXLBYOK-VXKWHMMOSA-N	475.634	2.331	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC(C)(C)C)C2)cc1	1329942	ACXOYYPAUCNZKL-INIZCTEOSA-N	459.634	2.033	0	40	JEAB	
CN1C(=O)N(C)C(=O)C2(Cc3c(nc4ccccn4c3=O)N3CC[C@@H](Cc4ccccc4)C[C@H]32)C1=O	2346582	OJURCAKFEDVFOL-ICSRJNTNSA-N	485.544	2.115	0	40	JEAB	
Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)NCCCO)cc1	2887916	GGNQEHSGFHSOKI-RCCKNPSSSA-N	483.546	2.172	0	40	JEAB	
COc1cc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(N(C)C)cc4)CO[C@H]23)cc(OC)c1	3841722	NRCUAWDWLADMRS-DXBBTUNJSA-N	471.510	2.283	0	40	JEAB	biogenic,in-vitro
COC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O	9119592	BJHDRZOXOIJDQF-KGLIPLIRSA-N	476.580	2.371	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCN(c2ccc(F)cc2)CC1	9192229	BLYMWFOJAHMQCI-UHFFFAOYSA-N	497.976	2.228	0	40	JEAB	
CN(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	9410776	PQVIRWRUSYMIAO-DGCLKSJQSA-N	466.810	2.266	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1cccnc1	9418496	UVRXULHYAYDLQV-LZNRXBQRSA-N	490.601	2.469	0	40	JEAB	
CCCCCCOc1ccc(N2C(=O)C[C@@H](NCCCN3CCC(C(N)=O)CC3)C2=O)cc1	9763597	LDDUKXDWEOBCTF-JOCHJYFZSA-N	458.603	2.455	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)OCCCO2	9994435	PZOJGWNSKPVDKS-UHFFFAOYSA-N	473.551	2.100	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(COC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)n1	10022000	DBTLLOFJVIRYRE-UHFFFAOYSA-N	481.538	2.068	0	40	JEAB	
COc1ccc(C2=NN(C(=O)Cn3cnc4c(cnn4CCO)c3=O)[C@@H](c3ccc(F)cc3)C2)cc1	10188029	SNUHWDQZUYKIID-JOCHJYFZSA-N	490.495	2.111	0	40	JEAB	
COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCN2CCOCC2)cc1	12470010	YSQSMBWIVUQUSF-QFIPXVFZSA-N	498.605	2.367	0	40	JEAB	
Cc1ccc(CNC(=O)c2ccccc2NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1	12797925	RXESQCICJGJMAG-SFHVURJKSA-N	482.562	2.029	0	40	JEAB	
O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	12933259	DMGRJBIOUWTOHY-UHFFFAOYSA-N	465.894	2.333	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)c1C	13138112	OPUKICURLDFSFP-UHFFFAOYSA-N	457.552	2.361	0	40	JEAB	
C[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1	14230293	OTYVZXCOIMQEAU-GOSISDBHSA-N	459.568	2.032	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	19817823	MXLFSBMTMGVKBF-FGZHOGPDSA-N	484.528	2.371	0	40	JEAB	
O=C(c1ccc(CS(=O)(=O)N2CCOCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1	22531354	BYFROAKXKLTRFX-QPJJXVBHSA-N	469.607	2.320	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)N[C@@H](C)C1CC1	27183772	XYUAQPUCXRWKPA-SJCJKPOMSA-N	450.479	2.466	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223719591	QCVMWPXLMXZHPP-OAHLLOKOSA-N	477.970	2.428	0	40	JEAB	
COc1cc(OC)c(NS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1Cl	223809120	KIYVBJNCCRNZSP-LBPRGKRZSA-N	463.965	2.331	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O	223980839	XBGXDIHHFPZNER-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225031869	FRMQEWIIJPDTDE-ZWKOTPCHSA-N	471.579	2.472	0	40	JEAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)cc2)cc1	408593170	MVPWKYRTXHGHQF-UHFFFAOYSA-N	477.583	2.103	0	40	JEAB	
Cc1noc(C)c1C(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C)NC(=O)C1	643559434	WOXBUAZTAQTNNU-CYBMUJFWSA-N	462.934	2.494	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCCc3ccccc3)CC2)cc1	6499001	GEJITZWADJNNOA-IBGZPJMESA-N	457.596	2.259	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1	8831320	FLBMZLFPVMSMKL-UHFFFAOYSA-N	461.306	2.065	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O	9119793	DKZDMVAIGONRHU-UHFFFAOYSA-N	467.853	2.418	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNc3ccccc3N3CCCC3=O)CC2)cc1	9461629	LPQRNRQSTZQRIU-UHFFFAOYSA-N	456.568	2.067	0	40	JEAB	
O=c1c(Cl)c(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cnn1-c1ccccc1	9610108	XZYLYCRCALSGFB-UHFFFAOYSA-N	454.943	2.278	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CNC(=O)c1cccs1	9635523	DPUAUZMZAYSCNR-UHFFFAOYSA-N	491.566	2.294	0	40	JEAB	
Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1	9829411	FQNNIKXBSNAROF-UHFFFAOYSA-N	461.453	2.330	0	40	JEAB	
O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(NS(=O)(=O)c2ccccc2)CC1	9994284	QXRNGJPCZPUVDZ-KRWDZBQOSA-N	497.664	2.118	0	40	JEAB	
C[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2Cl)C1	10386381	UJSNKMKZCBRHIZ-JSGCOSHPSA-N	482.368	2.406	0	40	JEAB	
Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)N1CCN(c2ccccc2F)CC1	11907096	BACMFKVNQSMZGM-UHFFFAOYSA-N	481.571	2.020	0	40	JEAB	
O=C([C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2O1)N1CCOCC1	12907184	CZQGDXUWUDOBMF-QHCPKHFHSA-N	499.589	2.128	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3cccc(SC)c3)C2)CC1	12962328	DVVZQXBYWMXRAM-WBVHZDCISA-N	462.568	2.495	0	40	JEAB	
CCCCCN(C(=O)[C@@H]1CCCN(C(=O)OCC)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12999624	IPACDBDUAPNCLJ-MRXNPFEDSA-N	451.568	2.311	0	40	JEAB	
CSc1ccc(CN(C)CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1	14198633	MTCSGOYQNXXWOT-QFIPXVFZSA-N	455.580	2.351	0	40	JEAB	
CCN(CCS(=O)(=O)c1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	14777126	LTPCMQXMIPFGST-UHFFFAOYSA-N	462.959	2.121	0	40	JEAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)cc2c1	19589832	GRSSDJASAWKTKA-QFIPXVFZSA-N	463.517	2.047	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1	20451629	GCIORMIWJVWHQX-QGZVFWFLSA-N	482.898	2.079	0	40	JEAB	
CC[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	21790384	HDPYFZYJPFSVQR-FQEVSTJZSA-N	456.520	2.494	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	21847864	XKECXVGKRJXVCG-LJQANCHMSA-N	452.555	2.397	0	40	JEAB	
Cc1sc2nc(CN3CCN(CC(=O)N4c5ccccc5NC(=O)C[C@H]4C)CC3)[nH]c(=O)c2c1C	22247919	PTCJGVIPQSVZEI-OAHLLOKOSA-N	494.621	2.483	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1	23039141	UBMBWWJHOXMNNR-UHFFFAOYSA-N	451.932	2.308	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c1	25396243	FNCXFWVQILNYNQ-OPAMFIHVSA-N	464.588	2.465	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(C(=O)OC)cc1	35374183	UQPRPGYCTZXMGH-UHFFFAOYSA-N	493.495	2.301	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)CC1	40160994	RVASIKJMNBMBCN-UHFFFAOYSA-N	453.561	2.267	0	40	JEAB	
COCCNC(=O)c1nc(-c2cccc(OC)c2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1	41104877	MFWTYYBLSIIHQT-MRXNPFEDSA-N	458.540	2.151	0	40	JEAB	
COc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1	57607758	MSRNTQSJKIMREL-OAQYLSRUSA-N	461.526	2.300	0	40	JEAB	
CCN1CCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4Cl)c(=O)c3s2)CC1	67225983	UFKBIZNIIKQIEO-UHFFFAOYSA-N	450.927	2.426	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(F)cc1)OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1	71806099	PWWAAWZTOOTZEM-UHFFFAOYSA-N	473.404	2.493	0	40	JEAB	
CCOc1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@H](C(=O)OC)[C@H]3C(=O)OC)cc1	102112411	FGQXJJJYMWVDQQ-MOPGFXCFSA-N	450.451	2.052	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	222839921	QKHODGVKVOJRJC-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccn1)S(C)(=O)=O	223043397	TWJWDAPLXGKPIT-DEOSSOPVSA-N	494.617	2.229	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1C(=O)N1CCCC1	224725637	VFPHNBMGVHWAFC-UHFFFAOYSA-N	473.595	2.242	0	40	JEAB	
COc1ccc(OC)c(N([C@@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1	224744995	CKOAXJKWGBFKFM-SFHVURJKSA-N	491.610	2.007	0	40	JEAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225671832	ZMZGPGZBLSDUED-SFHVURJKSA-N	491.610	2.412	0	40	JEAB	
CN(C(=O)c1cccc(OCCN2CCCC2)c1)[C@H]1CCCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	257293394	QPHRBFLRJMUFRG-QZNHQXDQSA-N	493.612	2.500	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCCOC)c1ccc2c(c1)OCCO2	408703827	YSBODLCPZIDNJI-UHFFFAOYSA-N	491.566	2.019	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1ccc2c(c1)OCO2)Nc1ncc(C(F)(F)F)cc1Cl	3375823	QUORTGAPPZQIBV-UHFFFAOYSA-N	459.764	2.394	0	40	JEAB	
Cc1cc(C)c2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCN3CCOCC3)cc2c1	6300340	JHGZAWSDEPEZEX-UHFFFAOYSA-N	459.660	2.105	0	40	JEAB	
O=S(=O)(c1ccc(N2CCCCC2)c(NC(=S)NC[C@@H]2CCCO2)c1)N1CCOCC1	8718946	CREWELUWBHCXPT-KRWDZBQOSA-N	468.645	2.163	0	40	JEAB	
NC(=O)[C@@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1	9516549	UUBFWDLPPTZUNJ-FPOVZHCZSA-N	493.589	2.456	0	40	JEAB	
COc1ccc(C(=O)N(C)Cc2ccccc2N2CCOCC2)cc1S(=O)(=O)NC1CC1	9549089	YYAPSGIJZZVULW-UHFFFAOYSA-N	459.568	2.245	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)NC(=O)c1cccn1C	9635217	RSRRKYNVOGATOL-QGZVFWFLSA-N	464.316	2.042	0	40	JEAB	
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NCc1ccc(C(=O)N2CCCCC2)cc1	9748843	WSWZDIYCJXRGCW-UHFFFAOYSA-N	460.534	2.001	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)cc1Cl	9974693	XMOHSQQGQYSOSB-ZDUSSCGKSA-N	487.987	2.035	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(OC)c(C)c5)CC4)ncnc32)c1	10256532	IGDYHOBPQCWVCB-UHFFFAOYSA-N	495.565	2.047	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1	10416998	PFKFXPWUKGOSBH-AUUYWEPGSA-N	460.508	2.025	0	40	JEAB	
COc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)cc1OC	11665889	OFMWJBXMMSSSMQ-UHFFFAOYSA-N	463.473	2.329	0	40	JEAB	
Cc1cc(C)c2c(c1)[C@@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	12882751	WDOSHAZEVLFMIE-KKSJDHSTSA-N	461.518	2.131	0	40	JEAB	biogenic
O=C(CN1CCN(C(=O)[C@@H]2CC[C@H](C(F)(F)F)NC2=O)CC1)Nc1ccc(OC(F)(F)F)cc1	12973552	YFQBYUAKZKFEGH-HUUCEWRRSA-N	496.408	2.125	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3ccc(-n4nc(C)cc4C)nn3)CC2)cc(OC)c1OC	13009075	DZDAYEZCSJGKPH-UHFFFAOYSA-N	452.515	2.267	0	40	JEAB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O	14166911	YITITEPAPJGUFV-UHFFFAOYSA-N	498.487	2.431	0	40	JEAB	
CCOCCCn1c(SCC(=O)N2CCNC2=O)nc2ccc(Br)cc2c1=O	22323489	WBEKCFAKMGKLLP-UHFFFAOYSA-N	469.361	2.230	0	40	JEAB	
O=C(CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1	22797853	IMAVYWNVFSDJNH-LJQANCHMSA-N	475.998	2.314	0	40	JEAB	
Cc1cccc(-n2nnnc2SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C	23935035	NKHWNYRDFYHAIR-UHFFFAOYSA-N	466.567	2.444	0	40	JEAB	
COCCN1C(=O)/C(=C\NCCCCCc2nc(-c3ccc(C)cc3)no2)C(=O)NC1=S	25561749	KCHZPYVBLNVQOV-VKAVYKQESA-N	457.556	2.121	0	40	JEAB	
CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCCC(=O)N1CCCC1	32716754	IYXKPWPMNBLWBD-INIZCTEOSA-N	456.406	2.429	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)NC(=O)N[C@H]1C	32747368	OWADTXRREPJDEE-HNNXBMFYSA-N	493.582	2.315	0	40	JEAB	
C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1[C@@H](C)CCC[C@H]1C	36391735	FRXMZYKCUKGVPJ-BBWFWOEESA-N	478.615	2.477	0	40	JEAB	
CCn1nc(C)c(S(=O)(=O)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)c1C	36614899	LFZCGVLPMJHDFX-UHFFFAOYSA-N	452.577	2.052	0	40	JEAB	
CS(=O)(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1	44903214	VLTVLNUIBZXUSN-UHFFFAOYSA-N	451.932	2.398	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)Nc3ccc4c(c3)C(=O)N3CCC[C@@H]3C(=O)N4)CC2=O)c(OC)c1	206250703	YYGFMGFRBPAVNP-JLTOFOAXSA-N	478.505	2.252	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccccc1Br	224715766	CUNAPPNOHPHRLM-UHFFFAOYSA-N	496.427	2.364	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)CC1	224907697	GTEDKXVFYNDFPM-UHFFFAOYSA-N	452.573	2.214	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224991826	NFJLTTMTJJUMIV-IAGOWNOFSA-N	457.552	2.163	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225471559	WPUPLMYVPLBCDC-SFHVURJKSA-N	478.590	2.380	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)N2CCN(C)CC2)cc1	1547138628	DGTBTXHBANVSPW-QFIPXVFZSA-N	499.608	2.206	0	40	JEAB	biogenic
COc1ccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1	1549167530	PVPFEHDSRQAXDP-HSZRJFAPSA-N	477.561	2.397	0	40	JEAB	
CC(C)N(C(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)C	3344672	BMQUGDJVRHIWPD-ICSRJNTNSA-N	468.616	2.297	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1	3525685	SRSKMKALZWOGFU-INIZCTEOSA-N	489.550	2.158	0	40	JEAB	
O=c1ccn([C@@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@@H]2O)c(=O)[nH]1	4974270	YQHCGMPQZCIQPS-ZCLKUGBOSA-N	486.524	2.165	0	40	JEAB	
CCOC(=O)c1cnc(SCC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OC)nc1N	6089627	HCUOUTHQNPGQDN-UHFFFAOYSA-N	452.514	2.325	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O	8885563	QJFBGZDAWYVRAY-UHFFFAOYSA-N	450.561	2.219	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1	9579279	YLELQGUZRJKNNS-KRWDZBQOSA-N	492.005	2.164	0	40	JEAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCN(c2ncccn2)CC1	9714082	CUSXPKNGZVWOAP-UHFFFAOYSA-N	451.552	2.016	0	40	JEAB	
O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)N1CCN(C(=O)c2ccco2)CC1	9729654	JSESLRHNDMIKQW-UHFFFAOYSA-N	475.498	2.187	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1	9995989	MKDVGXKOAJWKGU-MRXNPFEDSA-N	464.588	2.149	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2(N3CCCCC3)CCCCC2)cc1	10276081	UCZHNVQMYDSAOO-UHFFFAOYSA-N	465.616	2.399	0	40	JEAB	
O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	12603997	ZUWJRSRMZGBMPB-UHFFFAOYSA-N	450.442	2.436	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCCN(Cc3ccc(C)cc3)CC2)cc1	12779207	AAZREDPBRXPJNX-LJQANCHMSA-N	472.611	2.355	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccc(S(=O)(=O)NC)cc2)cc1	12885569	QCSZDENFWHNIOB-OAHLLOKOSA-N	453.586	2.116	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1C(=O)NC1CCCC1	12893450	MKJABPUVJUOAQL-XMMPIXPASA-N	492.576	2.282	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)OCC(=O)c1cc(C)ccc1C)c(=O)n2Cc1ccccc1	13030129	PUNITOLJVWUWPW-UHFFFAOYSA-N	474.517	2.471	0	40	JEAB	
COc1cc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc(OC)c1	13057217	TVPNKPWIYWFYIL-MRXNPFEDSA-N	475.567	2.240	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)C(=O)NC3CCCCCC3)C2)cc1	13629609	GSYXVQUZMXIYMB-ROUUACIJSA-N	465.616	2.440	0	40	JEAB	
CSCC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]12	15957443	JVUFOSHMFTXIFF-XXPWESIGSA-N	465.531	2.136	0	40	JEAB	biogenic
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21	16009795	CQMXSNBQIVWRQK-SAQZZPNQSA-N	487.343	2.098	0	40	JEAB	
O=S1(=O)C[C@H](N2CCN(Cc3ccccc3)CC2)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1	19797254	ZBGKQIGGACGEHP-SFTDATJTSA-N	469.028	2.097	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	19856549	KQFHSGRYUJVXQX-UHFFFAOYSA-N	469.947	2.130	0	40	JEAB	
COc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	20013058	BPXKSXNPZVKQPX-AWEZNQCLSA-N	452.529	2.219	0	40	JEAB	
O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1	22384238	OQGOXJBUGAHWLI-UHFFFAOYSA-N	498.561	2.281	0	40	JEAB	
O=c1[nH]c(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc2scc(-c3ccc(F)cc3)c12	22786893	ZPUDBQIQDJFUCI-MRXNPFEDSA-N	462.572	2.095	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1	22960334	PGMKQWBMDJKLBR-NRFANRHFSA-N	473.551	2.386	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)CC1)NC1CC1	24529372	MXWHIXPVUFFIAE-UHFFFAOYSA-N	494.976	2.316	0	40	JEAB	
Cc1ccccc1C(=O)NCC(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	24772347	VHQUWWHQHPIWFJ-GOSISDBHSA-N	487.578	2.470	0	40	JEAB	
O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N1CCOCC1	27915346	IMTSIBFVBTYUSI-UHFFFAOYSA-N	452.916	2.165	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2cccc(CS(C)(=O)=O)c2)N2CCOCC2)cc1OC	32740746	IVMVWOYVRGDPEH-HXUWFJFHSA-N	462.568	2.052	0	40	JEAB	
CCc1ccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC2=O)cc1	33000437	BJPIIVZYCPOSPO-SFHVURJKSA-N	459.543	2.274	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CCc4ccccn4)CC3)c2c1	36354439	SZHHGTZUKBMAKL-DEOSSOPVSA-N	479.537	2.352	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)C1	57485985	XIRPOWSCJIBPRS-INIZCTEOSA-N	473.526	2.214	0	40	JEAB	
Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)O2	64988398	VQEYCLXPTLQMBE-OAQYLSRUSA-N	473.551	2.023	0	40	JEAB	
CC(C)c1ccc(N2C(=O)C[C@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)cc1	101312731	PJXFXTOHMAIRJC-NZQKXSOJSA-N	463.534	2.426	0	40	JEAB	
O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	103013041	ADUWESNTOBTNBP-RTBURBONSA-N	457.508	2.038	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222935872	VUMFIQSKVVFJLB-GOSISDBHSA-N	461.584	2.010	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222961597	RNHIEMYPDQLHHU-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc(C(=O)OC)c1	224632402	DARHVFLGVCQNGU-UHFFFAOYSA-N	458.492	2.360	0	40	JEAB	
CCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1ccc(F)cc1	226056586	NGEAKVFAZRFXNZ-UHFFFAOYSA-N	457.549	2.034	0	40	JEAB	
COc1ccc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c(OC)c1	254391031	CYHLVEJPARLNMR-UHFFFAOYSA-N	455.492	2.409	0	40	JEAB	
C[C@@H](C(=O)N1CCN(c2ccccc2F)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704519	OWJGFPDFDJBDQL-INIZCTEOSA-N	463.531	2.100	0	40	JEAB	
COc1ccc(OC)c(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	408713453	ZIZNSMROFJKKFK-UHFFFAOYSA-N	461.540	2.133	0	40	JEAB	
CC(=O)N1CC[C@H]2CCCCN(Cc3cncn3C)CCOc3ccccc3C(=O)N[C@H]2C1	2037978503	ZEOGMQZLOUQHTE-OFNKIYASSA-N	453.587	2.452	0	40	JEAB	
COC(=O)[C@@H]1Cc2ccccc2CN1C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3314320	ULYNWBNYZVJQME-FQEVSTJZSA-N	475.592	2.004	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccc(C(=O)N(C)C)cc3)nc(C(C)C)nc21	3448477	QCUKCPUJVVDUDW-UHFFFAOYSA-N	498.609	2.456	0	40	JEAB	
COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1OC	4167168	FUUAIDZRVTUXBD-UHFFFAOYSA-N	456.451	2.027	0	40	JEAB	
CC(C)CNC(=S)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(N(C)C)cc4)n3)CO[C@H]12	5398077	NARUFEUACZDUNN-UWHLTILDSA-N	456.616	2.276	0	40	JEAB	biogenic,in-vitro
COc1ccc2cc(CN(CCO)C(=S)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]c2c1	6282771	XAYLZMPKELDPHA-UHFFFAOYSA-N	471.579	2.465	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)N[C@@H](C)C(=O)O	8791038	WPMOEVMARARLFO-IOVBKTKQSA-N	488.544	2.368	0	40	JEAB	biogenic
NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccccc2Br)n1N	9053299	QTCYZVYJASFNOO-UHFFFAOYSA-N	453.347	2.313	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	9366335	FTPVWFRZLFAVSK-UHFFFAOYSA-N	491.576	2.011	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3)c(=O)[nH]2)c(OC)c1	9518028	ALHLQPCZABWNHB-UHFFFAOYSA-N	455.496	2.352	0	40	JEAB	
C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(Cc3ccncc3)CC2)C1=O	12550306	RXWFSVONLHPHTR-AREMUKBSSA-N	457.534	2.346	0	40	JEAB	
O=C1CCSc2ccc(C(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc2N1	12804655	GXXULZQFZKDHMC-LJQANCHMSA-N	453.520	2.245	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN(C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)CC2)no1	12820777	HEMUEFCDNDDKTI-UHFFFAOYSA-N	483.550	2.180	0	40	JEAB	
COC(=O)C1(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CCCCC1	12908851	BODYNMZSXCTGBN-UHFFFAOYSA-N	454.453	2.352	0	40	JEAB	
COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1	13016514	HDSPDCZNDWXHEW-CPJSRVTESA-N	499.589	2.159	0	40	JEAB	
C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N3CCCCCC3)c1)CS2	13135918	WURBKQGAFSESKZ-GCJKJVERSA-N	495.623	2.187	0	40	JEAB	
O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NN1C(=O)NC2(CCCCC2)C1=O	13295219	SBGHGEZAVLNTOQ-UHFFFAOYSA-N	469.502	2.333	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cccc(C(=O)O)c2)c1	13341091	JMQSCICGUQXWSY-UHFFFAOYSA-N	497.595	2.053	0	40	JEAB	
CC(C)N(C)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1	16974534	YHVBFGFSNPRNST-ZDUSSCGKSA-N	460.512	2.069	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O	18475779	MQEBBSROYDKMKB-UHFFFAOYSA-N	478.571	2.063	0	40	JEAB	
CCn1c(SCC(=O)Nc2ccc(CN3CCOCC3)cc2)nc2cc(S(N)(=O)=O)ccc21	19352156	SKOBVPHRCHZHAT-UHFFFAOYSA-N	489.623	2.267	0	40	JEAB	
O=C(CCN1CCOCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1	19997372	YVMVOZQNCWNHOM-UHFFFAOYSA-N	474.355	2.457	0	40	JEAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1C	20802966	NDHOMKRCHBPHLX-HSZRJFAPSA-N	498.027	2.435	0	40	JEAB	
O=C(CN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1)NCc1ccc2c(c1)OCO2	20808746	MJZUSLZKPYCRID-UHFFFAOYSA-N	494.470	2.186	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cccc(-n3cnnc3SC)c2)c1	23103898	XOBQKQCFPDYEKD-UHFFFAOYSA-N	462.509	2.363	0	40	JEAB	
Cc1cc(=O)c(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)nn1-c1ccccc1Cl	23732171	IISGOIWWKRVHRT-UHFFFAOYSA-N	496.980	2.222	0	40	JEAB	
CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O	30868147	VZHGAPTUUBIGSU-UHFFFAOYSA-N	489.579	2.245	0	40	JEAB	
COCCCN1C(=O)c2ccc(C(=O)N3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2C1=O	31617652	WPLOQHTUFYABCS-UHFFFAOYSA-N	499.589	2.164	0	40	JEAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccc(C)c(F)c3)nc12	48988886	XAYJHECHDGSDGM-MRXNPFEDSA-N	494.527	2.202	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)cc1	101168955	WXYIJBXWQUYFPM-MOPGFXCFSA-N	485.884	2.457	0	40	JEAB	
CCOc1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@H](C(=O)OC)[C@@H]3C(=O)OC)cc1	102112426	FGQXJJJYMWVDQQ-RBUKOAKNSA-N	450.451	2.052	0	40	JEAB	
COc1ccc(Br)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	225361351	VNGHNWZGLDOYPT-UHFFFAOYSA-N	489.413	2.461	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225695485	GIRKGAYSVSXZCY-LJQANCHMSA-N	492.617	2.423	0	40	JEAB	
Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C	260730553	JSHXNRGHRKPWCS-GOSISDBHSA-N	489.594	2.432	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1OC	408609576	UEKREPXBOUIVJL-UHFFFAOYSA-N	470.931	2.396	0	40	JEAB	
COCCn1nc([C@H]2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)n(C2CC2)c1=O	585233981	XOJXDFZQQXLLFN-ZDUSSCGKSA-N	458.943	2.387	0	40	JEAB	
Cc1nccn1CC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1	643558234	AMMDXXYTMWLWPC-FQEVSTJZSA-N	490.004	2.417	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1cccs1	2076347	OCQXYZNTOCNFAB-OWMRDYPQSA-N	484.555	2.323	0	40	JEAB	
Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1C	6320653	NHZFTQGVVBHAFW-UHFFFAOYSA-N	473.687	2.495	0	40	JEAB	
Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3ccccc3F)n1C1CC1)c(=O)n2C	8896335	AZWMRLXMRMNESZ-UHFFFAOYSA-N	455.519	2.349	0	40	JEAB	
Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccccc1	9585933	IEQITAFUYNXNGS-UHFFFAOYSA-N	458.569	2.174	0	40	JEAB	
O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	10090411	UKQCTVFZFZNTSI-UHFFFAOYSA-N	478.983	2.153	0	40	JEAB	
COc1ccc(S(=O)(=O)CC(=O)Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1	10219300	SWVXEUSWDXLZDH-UHFFFAOYSA-N	463.468	2.183	0	40	JEAB	
COCCn1cc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666216	OOZSBCMPGGQBOH-UHFFFAOYSA-N	491.573	2.445	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cn4ccc(C)cc4n3)CC2)cc1	12538988	PWYWGAAMNRUHIB-UHFFFAOYSA-N	455.540	2.184	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1OC	12694633	YBAHZBMOYLNOMI-UHFFFAOYSA-N	491.884	2.083	0	40	JEAB	
O=C(Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O)NCc1ccco1	13037133	BMOOLPKFRWAWPN-UHFFFAOYSA-N	451.508	2.266	0	40	JEAB	
COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1	13150963	PQLZQPINHNMWPC-UHFFFAOYSA-N	489.525	2.051	0	40	JEAB	
C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccco1	13682467	AAVJSMZQQSBAJQ-GTPINHCMSA-N	465.547	2.325	0	40	JEAB	
C[C@@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1	14134595	HTCLSXPQYAGKPJ-NSHDSACASA-N	450.786	2.076	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1	14182920	YMPPNXJRWAMFET-QFIPXVFZSA-N	465.539	2.037	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1ccc(SCc2nc(C)no2)cc1)[C@H]1CCS(=O)(=O)C1	14253154	VONYFGMNTVMJMB-CJNGLKHVSA-N	467.569	2.251	0	40	JEAB	
CC(=O)c1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1	19110989	ZCXUPBMXCZELSK-CQSZACIVSA-N	473.580	2.227	0	40	JEAB	
O=C(CN1CCN(C[C@@H]2CCCO2)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	22780065	BNPZGJRXWWZFNB-IBGZPJMESA-N	466.538	2.403	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3S(=O)(=O)N3CCOCC3)CC2)c(F)c1	24652947	YMUWIRMKPAYQSA-UHFFFAOYSA-N	475.542	2.012	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1	24809465	WXCCNZKYOXFWEM-UHFFFAOYSA-N	484.500	2.320	0	40	JEAB	
CCCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)S(=O)(=O)c1ccccc1	32911057	BSOADPMXQZUVIC-UHFFFAOYSA-N	495.623	2.137	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1	44948108	WKBXMUVZNGMNMV-UHFFFAOYSA-N	477.608	2.065	0	40	JEAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccccc3C)nc12	48988857	NYLQYVXCTSHPEV-QGZVFWFLSA-N	476.537	2.063	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NC[C@H]3CCN(C(C)C)C3)c12	58087311	DWIIQIIIUCOEFY-SJLPKXTDSA-N	459.616	2.437	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)CC2)c1C	102385315	LBFLVFVSKGQBCF-OYRHEFFESA-N	487.622	2.094	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222474906	FYKOJRLHYIVWAU-FQEVSTJZSA-N	474.627	2.388	0	40	JEAB	
COc1ccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1OC	224816379	JGBQAZJFSLTFGD-UHFFFAOYSA-N	464.540	2.338	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)C2)c1	408559079	LBUSEDQRYHWHOA-MRXNPFEDSA-N	462.524	2.150	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	409253295	BFXWSJSDKRHQOD-UHFFFAOYSA-N	473.595	2.381	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1	2712617	OEGSDXJZPIJMSB-UHFFFAOYSA-N	485.522	2.361	0	40	JEAB	
COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)nc2c1	8825352	NGSHJTWULSILKX-UHFFFAOYSA-N	466.475	2.093	0	40	JEAB	
CC[C@@H](C)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)cc1	8834577	LCTHQELEZMTRTA-GDFUDKIRSA-N	479.526	2.235	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1S(=O)(=O)N1CCCCC1	9154263	XVHNDHYIKYJTJN-INIZCTEOSA-N	461.540	2.450	0	40	JEAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)NCCc1ccccc1	9519656	AUTWEGNUPIPXAI-UHFFFAOYSA-N	453.564	2.396	0	40	JEAB	
O=S(=O)(c1cccc(-c2nnc(SCc3nnnn3-c3ccccc3)o2)c1)N1CCOCC1	9592198	XVHSDVTUFIEDME-UHFFFAOYSA-N	485.551	2.026	0	40	JEAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cccc(S(=O)(=O)N3CCCCC3)c1)C2=O	9662660	SIZWRJONRMILRE-ZHRRBRCNSA-N	462.572	2.300	0	40	JEAB	
O=C(NCCc1ccco1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1	9741592	OOOGCWQFXYMDQK-GOSISDBHSA-N	450.513	2.470	0	40	JEAB	
Cc1csc2nc(COC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc(=O)n12	11053292	ZEOVMORZGWVFGU-UHFFFAOYSA-N	493.471	2.481	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2ccc(C)cc2)CC1	11689674	LSOLPMLOBJRCEY-UHFFFAOYSA-N	459.524	2.414	0	40	JEAB	
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1nn(CCO)c(=O)c2ccccc12	12631015	ZLNTWBMWEFOUBD-UHFFFAOYSA-N	476.942	2.079	0	40	JEAB	
Cc1ccc(NC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)cc1S(=O)(=O)N1CCOCC1	12786880	JDUUPLWFRLSIBN-UHFFFAOYSA-N	486.525	2.262	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCOC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cc1	12809847	HEXJUDPOZSHJNR-NRFANRHFSA-N	462.549	2.488	0	40	JEAB	
CC(C)[C@@H](c1nnnn1C(C)(C)C)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13498789	XDRNUGAIADGNSU-FQEVSTJZSA-N	456.547	2.232	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1	14239913	PVLYZMBFRHMUJZ-INIZCTEOSA-N	473.551	2.065	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	20674845	DVRYKBCLABYDNQ-PKTZIBPZSA-N	496.564	2.328	0	40	JEAB	
CN1CCN(C(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1	22232286	ZEYLSBOZHKFANM-UHFFFAOYSA-N	451.976	2.459	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCNC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1	22987569	MUOZWLJZOMXTEM-KPKJPENVSA-N	471.579	2.042	0	40	JEAB	
CC[C@@H]1CN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)CCO1	23190309	PBGIPCLDXUGXKY-RTWAWAEBSA-N	489.594	2.181	0	40	JEAB	
O=C1C[C@@H](C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CN1Cc1ccccc1Cl	23702982	VARALVMHMCNSRC-QGZVFWFLSA-N	485.997	2.102	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1=O	23865532	LBJLZXIRSSBRLC-RUZDIDTESA-N	492.967	2.433	0	40	JEAB	
CCOc1ccc(N[C@H](C)C(=O)NC(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCC1	28853517	YUSRVAHPXPDMRB-OAHLLOKOSA-N	452.577	2.439	0	40	JEAB	
Cn1cc([C@@H](C(=O)O)N2CCN(c3ncc(Br)cn3)CC2)c2cc(C(=O)O)ccc21	36360092	TWQHQHHNNKPQHB-KRWDZBQOSA-N	474.315	2.377	0	40	JEAB	
O=S(=O)(NC[C@@H]1CCCO1)c1ccc(Oc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1	41096916	JLXQRRFYTVITNY-PMACEKPBSA-N	496.607	2.394	0	40	JEAB	
COc1ccc(Cl)cc1N1C[C@@H](C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1=O	49595380	RDDGAYGELPJUTO-AOMKIAJQSA-N	499.951	2.212	0	40	JEAB	
COC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccccc1)C(C)C	57599286	DXQAJVWELUIFSB-MZYLBHOOSA-N	464.566	2.079	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)CSc2ccc3c(c2)OCCO3)CC1	71802057	IEFGBUOALGWOSM-UHFFFAOYSA-N	469.629	2.203	0	40	JEAB	
COC(=O)CNC(=O)Cc1ccc(NC(=O)C(=O)N[C@@H](c2ccccc2)c2ccc(OC)cc2)cc1	83938069	ORTBNKCPHBEPIM-VWLOTQADSA-N	489.528	2.371	0	40	JEAB	
CCOCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222708047	VEDFPMSMSKVWAQ-OAQYLSRUSA-N	489.638	2.408	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222797660	HWNDDTKDGJGHKH-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223212360	ITRIXBWJPDTQPM-LJQANCHMSA-N	453.511	2.284	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](CC)C(=O)NC)S(C)(=O)=O)cc1	223475172	AQBHIVQRGULBEZ-QFIPXVFZSA-N	475.611	2.447	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1OC	225884017	DOFAIFUCXVQEKT-UHFFFAOYSA-N	461.540	2.398	0	40	JEAB	
CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21	231642605	QIDVKKCVGKUXFR-QTDDQOEGSA-N	452.507	2.211	0	40	JEAB	
O=C(O)COCCOC(=O)COCCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1O	2060993535	CNGNNEDMQFAZME-UHFFFAOYSA-N	454.378	2.155	0	40	JEAB	
COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1	934198	SWNDXANZPJUBJZ-UHFFFAOYSA-N	466.523	2.466	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4cc(OC)c(OC)c(OC)c4)sc3nc2=O)cc1	2401250	SEGCCFKJXRCWPV-STZFKDTASA-N	495.557	2.464	0	40	JEAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	3357408	YUVGCIMFJFZNSA-HNNXBMFYSA-N	459.524	2.219	0	40	JEAB	
CCC[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	4355824	WEKOQKBWFZBHTC-WIYYLYMNSA-N	495.573	2.190	0	40	JEAB	
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	4772416	YSCJAZHVBGBAJL-RBUKOAKNSA-N	455.515	2.227	0	40	JEAB	
CC(C)(CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1	8452891	UDJIFBCEFLAWSD-WOJBJXKFSA-N	476.577	2.351	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C\c2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)N1CCC(C)CC1	8825229	YEWJDXUDYMSIOI-CKBZXIGASA-N	482.524	2.360	0	40	JEAB	
CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2[C@H]1CCS(=O)(=O)C1	8917222	XHMTUXUAVQGRIQ-MQNRADLISA-N	478.526	2.436	0	40	JEAB	
O=C(CCNC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)Nc1ccc2c(c1)OCCO2	9052937	KBGTYIIZVOLFLK-UHFFFAOYSA-N	477.521	2.435	0	40	JEAB	
O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1C(=O)NC1CC1	9254279	ZCUHKUAGSXCKJB-UHFFFAOYSA-N	474.558	2.053	0	40	JEAB	
CCCC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cc(C)on1	9377016	COYOTQIHDBKJPF-SFHVURJKSA-N	465.528	2.358	0	40	JEAB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2[nH]c(=O)[nH]c2c1	9670254	RLAPCCMFZUKQPB-NRFANRHFSA-N	484.468	2.245	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1	9884985	VXSWLVJVDIEXQJ-NYHFZMIOSA-N	475.592	2.492	0	40	JEAB	
CCc1ccccc1NC(=S)N1CCNC(=O)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1	10339342	JTWADRPDIPXCOM-JOCHJYFZSA-N	465.623	2.485	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1	12029932	NEUVRXIPAKUDMC-SFHVURJKSA-N	451.522	2.076	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nn3cnc4c(cnn4-c4ccc(C)cc4)c3=O)CC2=O)cc1	12313276	BWRPPSQEKBEOGJ-INIZCTEOSA-N	458.478	2.022	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2=O)c(OC)c1	14184843	UKOWBRPOOWCJBB-UONOGXRCSA-N	456.451	2.356	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC	15894267	YZYGCHOQBUCODP-BLZYYQICSA-N	478.501	2.078	0	40	JEAB	biogenic
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)[C@H]3COc4ccc(Cl)cc4C3)CC2)c1	16497963	VCXSQNFACFUBHM-MRXNPFEDSA-N	480.970	2.441	0	40	JEAB	
COc1cccc(-c2cc(C(=O)NCCCN(C)C)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)c1	16992887	LEEFYOHABKVSTR-GOSISDBHSA-N	485.610	2.456	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CSc2nc(O)c3cnn(CCO)c3n2)sc2c1CCCC2	17297508	NGTYSXGKBZISQT-UHFFFAOYSA-N	477.568	2.372	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc(C(=O)OC)c1	20244929	DAMGIYTUQIEVRQ-UHFFFAOYSA-N	477.539	2.128	0	40	JEAB	
CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCC(N)=O	22107923	HXPPGCNAOXULRP-UHFFFAOYSA-N	462.963	2.460	0	40	JEAB	
CN1[C@@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1nc2ccccc2n1C	22921113	OKDOQYQDGOKGQR-UQJUWTFNSA-N	480.638	2.105	0	40	JEAB	biogenic,in-vitro
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCC(C)C)CC1	23078689	HEKUVRJPXXTDSL-UHFFFAOYSA-N	452.621	2.224	0	40	JEAB	
O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	28310095	MTJFOMPFAIYTBR-OAHLLOKOSA-N	457.537	2.167	0	40	JEAB	
Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1	32910180	OQJQFICRFFJVPF-UHFFFAOYSA-N	476.551	2.193	0	40	JEAB	
CCOc1cccc(CNC(=O)C2CCN(c3ncccc3S(=O)(=O)N3CCOCC3)CC2)c1	33301074	OMYDPKHPJPCFJE-UHFFFAOYSA-N	488.610	2.034	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)c(C)c1	34872863	ONIPPPLMQICZKI-UHFFFAOYSA-N	497.621	2.046	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	36081888	GLNBXKQYDHFXNL-VQTJNVASSA-N	450.944	2.242	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(c4cccc(OC)c4)C3)c2)CC1	36811443	ASNVCERZIPZMGO-SFHVURJKSA-N	486.594	2.013	0	40	JEAB	
COc1ccc(-c2cc3nn(CC(=O)NCc4ccc(OC)c(OC)c4)c(=O)n3c(C)n2)cc1	67226621	OUQFLCCYXQMHOY-UHFFFAOYSA-N	463.494	2.209	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Br)cc3)C2=O)cc1	100033862	DOYUZMNNPMDUBV-SJORKVTESA-N	458.272	2.390	0	40	JEAB	
COc1cc(CN(C)C(=O)COc2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC	222755306	DSPNZPRUOUMBLD-UHFFFAOYSA-N	452.529	2.000	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222962439	WGQHJFGYOSUBNC-KRWDZBQOSA-N	473.595	2.232	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2CN2CCCC2)cc1OC	224804394	QRFJNVJMWBGPNH-UHFFFAOYSA-N	461.584	2.237	0	40	JEAB	
COC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)ccc1C	225162509	SDTZXQZHOIRMQW-UHFFFAOYSA-N	468.553	2.376	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)c2ccccc2O1	260743029	NMGWWQLXXNDFHW-LAUBAEHRSA-N	488.562	2.372	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN(c3ccccc3Br)S(C)(=O)=O)ccc21	408629973	LNVBCPGUXUNQPC-UHFFFAOYSA-N	467.345	2.044	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1	514838680	GWJCBXQJFZEPNC-UHFFFAOYSA-N	475.995	2.236	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)N[C@@H]1CCCc2ccccc21	3246215	GIPQEOYJUFOFPK-OAQYLSRUSA-N	458.536	2.058	0	40	JEAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC(C(=O)Nc2nccs2)CC1	3363182	IFVLBZRXVWFNKU-UHFFFAOYSA-N	473.584	2.405	0	40	JEAB	
C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N3CCCCCC3)c1)CS2	8694029	WURBKQGAFSESKZ-PGRDOPGGSA-N	495.623	2.187	0	40	JEAB	
CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12	8860148	GIJQOLIDRXHIGQ-UHFFFAOYSA-N	468.506	2.320	0	40	JEAB	
CC(C)n1nccc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1	9056777	RPCQTGKBSYWQPI-UHFFFAOYSA-N	492.583	2.266	0	40	JEAB	
Cc1ccccc1N(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)S(C)(=O)=O	9223539	HPZGMFZJVAZYOZ-UHFFFAOYSA-N	451.570	2.184	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc(OC)c(OC)c5)CC4)ncnc32)c1	9850754	LLFYXSNAMJCYKP-UHFFFAOYSA-N	475.509	2.199	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3cccc(N4CCCC4=O)c3)CC2)cc1	9871945	MUPXBRNEJIYHAZ-UHFFFAOYSA-N	498.605	2.374	0	40	JEAB	
CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	9983976	QUAIRHXXXNNWPG-UHFFFAOYSA-N	489.594	2.207	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CC(=O)N3CCN(c4ccccc4F)CC3)c(=S)[nH]c2c1	12415796	PHEYSSBAZOVIPQ-UHFFFAOYSA-N	456.499	2.334	0	40	JEAB	
COc1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1S(=O)(=O)Nc1ccc(C)cc1	12630782	AJJLDGWVBXPQPM-QGZVFWFLSA-N	452.554	2.064	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O	12891172	TZXRJUAXSVUAFU-DEOSSOPVSA-N	484.578	2.292	0	40	JEAB	
O=C(c1cc2ccccc2oc1=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1	13036842	SKFNAMYOAMEAQJ-UHFFFAOYSA-N	453.462	2.279	0	40	JEAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3Cl)CC1)C2=O	13062164	YWQXKBPISQWKTK-MGPUTAFESA-N	454.980	2.105	0	40	JEAB	
CCOC(=O)c1cc(CC)sc1NC(=O)CN1CCN(S(=O)(=O)c2c(C)noc2C)CC1	15104124	IFTVHUKZGKNHTG-UHFFFAOYSA-N	484.600	2.037	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1	22908942	NCRMSKJSWGXMKL-UHFFFAOYSA-N	488.610	2.202	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)CC1	23249170	DSGCSNOMHOLZTG-UHFFFAOYSA-N	457.619	2.220	0	40	JEAB	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	25974794	VNMMGTKTSOJSFR-QFIPXVFZSA-N	488.997	2.402	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c[nH]c2c1	31810738	WTXJHLJOVHAUOR-XMMPIXPASA-N	479.537	2.352	0	40	JEAB	
COc1cc(OC)nc(NC(=O)CN2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)n1	32760746	XHDRKQMBXGLBPF-UHFFFAOYSA-N	454.314	2.197	0	40	JEAB	
CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(CCOc4ccccc4Cl)CC3)ccc21	32865885	WPRBAUAWMFXYKD-UHFFFAOYSA-N	463.987	2.499	0	40	JEAB	
COc1cccc(CN2CCC(NC(=O)CN(C)S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1	40157505	JALKPXPTJFATQF-UHFFFAOYSA-N	473.595	2.299	0	40	JEAB	
COc1cc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)cc(OC)c1OC	48986099	NEPPKDOUYVKJGA-UHFFFAOYSA-N	491.504	2.091	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1Cc1cc(C(C)=O)ccc1OC	96794348	WCYWMABQEXKORP-GRWUYADLSA-N	495.553	2.128	0	40	JEAB	
O=C1NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@H]32)C(=O)N1Cc1ccccc1	103929296	UPCWTKFZPOUPRG-SIBVEZHUSA-N	471.517	2.265	0	40	JEAB	
COc1ccc(OCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1	223695122	QBVJZGLUNCAWKK-UHFFFAOYSA-N	457.346	2.419	0	40	JEAB	
COc1ccc(OCCCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224462554	OTSXIUNZPNHFKA-UHFFFAOYSA-N	478.567	2.070	0	40	JEAB	
CC(C)c1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	224467641	IILHSORKZJDQPE-UHFFFAOYSA-N	462.568	2.405	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225066634	LSCDPLSZFXVOAP-GOSISDBHSA-N	471.579	2.207	0	40	JEAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	225066676	LSCDPLSZFXVOAP-SFHVURJKSA-N	471.579	2.207	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2cc(OC)ccc2OC)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	227147642	KVLSWAOUJDUDDR-QTDDQOEGSA-N	468.506	2.484	0	40	JEAB	
COc1cc(N2C(=O)N[C@@H](CC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc(OC)c1OC	253414434	XMHOPJBDQOUXFN-YTQUADARSA-N	488.585	2.250	0	40	JEAB	biogenic
COc1ccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)cc1OC	408616761	BTDFGUBBTHNKBD-JXMROGBWSA-N	473.595	2.327	0	40	JEAB	
O=C(O)[C@H]1CS[C@@H](c2cc(I)c(O)c(I)c2)N1	408737757	OLDKVRAQAFICGP-APPZFPTMSA-N	477.061	2.390	0	40	JEAB	
Cc1ccccc1N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3cc(F)ccc3F)C2)CC1	585282681	MRIRVNLIGDUNSL-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
COc1ccccc1CN(Cc1cccnc1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1	934181	SIHGCGIKEFNLJT-UHFFFAOYSA-N	466.523	2.466	0	40	JEAB	
C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1	2109064	HINFUJPNDZKJGP-PAPQREIWSA-N	468.550	2.319	0	40	JEAB	biogenic
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)nc(OC)n1	2363038	WEHUEBWBNXZNGU-UHFFFAOYSA-N	479.565	2.483	0	40	JEAB	
COc1cc([C@H]2Oc3ccc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O	2572533	FDQAOULAVFHKBX-YFJHUXEUSA-N	482.441	2.363	0	40	JEAB	endogenous,in-man
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	2645980	GZWGVNKAKSMTRD-UHFFFAOYSA-N	470.551	2.066	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C[C@]34C=C[C@H]2O4)cc1	8764666	CRIJIRYAPRCOGQ-ZGXDEKTJSA-N	461.518	2.299	0	40	JEAB	biogenic
CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1ccncc1	9061231	DGAIUXCWKKCZSH-CTNGQTDRSA-N	490.651	2.037	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)ccc1Cl	9126346	SCZDIJBKSQKERT-UHFFFAOYSA-N	486.955	2.380	0	40	JEAB	
COc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)cc1	9699301	WUVOQMJFSFWRTO-UHFFFAOYSA-N	468.539	2.324	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@@]12C(=O)N(CC(C)C)c1ccccc12	9742903	RRDQFYUVLAQLSG-XGCWNURASA-N	493.560	2.360	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1	9745238	DRQRZRZXTKHDQG-HXUWFJFHSA-N	473.595	2.370	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnc(Cc3csc(C)n3)o2)c(N)n(Cc2ccccc2)c1=O	9788845	WISVFFAFIZDZSF-UHFFFAOYSA-N	498.590	2.374	0	40	JEAB	
Cc1ccc(-n2cnnc2SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(C)c1	12537077	VVKNYCFVBFSDSJ-JOCHJYFZSA-N	493.589	2.487	0	40	JEAB	
CCCn1c(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)nc(O)cc1=O	12918996	UPZWJUGPQAHCJW-UHFFFAOYSA-N	468.601	2.429	0	40	JEAB	
O=C(NC[C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	13000383	GZMSFVUZBXGEMU-INIZCTEOSA-N	451.932	2.196	0	40	JEAB	
O=C(CCc1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13163363	UMSKHMCSOUQWCQ-UHFFFAOYSA-N	482.562	2.109	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	14083736	UMHRXBOQIFZJFV-QFIPXVFZSA-N	485.606	2.037	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(Br)c(C(=O)NCc2ccc(OC)cc2)c1	14231647	XLVWOOZFKPYTQM-UHFFFAOYSA-N	457.346	2.312	0	40	JEAB	
O=C(c1ccc(F)cc1)[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1ccccc1=O	19823562	UEVSZNJVSDQVLB-XMMPIXPASA-N	477.492	2.485	0	40	JEAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cn1	23866430	ROTKLWKFZGIBDM-UHFFFAOYSA-N	473.599	2.168	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CNC(=O)c2ccccc2Br)N2CCOCC2)cc1	24682005	YCRMCWWLYBEKRB-FQEVSTJZSA-N	476.371	2.377	0	40	JEAB	
C[C@@]12CCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC1)CS2	25341621	BHZVSWOWFAINQR-KBXCAEBGSA-N	478.423	2.280	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccc(Cl)nn4)CC3)CC2)c1	28096863	DVWCOEPKPMHCGK-UHFFFAOYSA-N	478.018	2.496	0	40	JEAB	
COc1ccc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1S(=O)(=O)N1CCOCC1	36372500	YPTPKSYGOZFXJT-KONUIVCVSA-N	494.610	2.213	0	40	JEAB	
COc1cc2c(cc1OC)CN(CCNC(=O)c1cnn(-c3ccc(O)nn3)c1C(F)(F)F)CC2	40150326	ZEGZILIBRNXBMA-UHFFFAOYSA-N	492.458	2.192	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC	57415851	OBGIPLLPLNMWEX-HSZRJFAPSA-N	465.554	2.474	0	40	JEAB	
CN1[C@@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(Cl)c1	96536591	LXMTYRAJKYUMET-XJUOHMSHSA-N	455.990	2.205	0	40	JEAB	biogenic,in-vitro
COC(=O)Cn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(C)(=O)=O)ccc21	100876539	YNAUAPAPVYSDRP-MRCUWXFGSA-N	464.521	2.038	0	40	JEAB	
CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccnc2)[C@H]31	170612622	ZMEMPLSBDSDHMB-ZBWKXPKWSA-N	485.587	2.258	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222936490	QZOHQEQPZXUFNA-IBGZPJMESA-N	477.583	2.023	0	40	JEAB	
Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1	408615896	UHKIHIUSECEHIF-LJQANCHMSA-N	450.539	2.049	0	40	JEAB	
CCN1C(=O)N/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409174070	RHRQBFXACBCIRE-ONNFQVAWSA-N	495.067	2.430	0	40	JEAB	
O=C(CN(c1ccccc1)[C@H]1C=CS(=O)(=O)C1)CN(c1ccccc1)[C@H]1C=CS(=O)(=O)C1	575424004	QQHRTIDUCLWINP-VXKWHMMOSA-N	472.588	2.190	0	40	JEAB	
Cc1cnn(CC(=O)N2CCO[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1	585282895	BODHQXCWAGFYEG-DEOSSOPVSA-N	490.988	2.079	0	40	JEAB	
COCC(=O)OCC(=O)Oc1cc2occ(-c3ccc(OC(C)=O)cc3)c(=O)c2cc1OC	2060999980	JGXJLJMYJSHONB-UHFFFAOYSA-N	456.403	2.489	0	40	JEAB	
CC(=O)c1cccc(N2CN=c3s/c(=C/c4ccc(I)o4)c(=O)n3C2)c1	8836431	PFMJOQDLGLQDCM-OVCLIPMQSA-N	479.299	2.194	0	40	JEAB	
CC(C)CN1C(=O)NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4[C@@H]32)C1=O	9129360	FIEFXDQBBCDLOV-FQRUVTKNSA-N	471.517	2.075	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	9423990	GYDVITGTHKSDSO-GSERBOKHSA-N	496.516	2.401	0	40	JEAB	
CC(C)(O)CC1=NN(C(=O)NCCCCCCNC(=O)N2CCC(CC(C)(C)O)=N2)CC1	9436039	FZBWHYIXVBUFRR-UHFFFAOYSA-N	452.600	2.411	0	40	JEAB	
COc1cccc(OC)c1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9632916	HVTTYFGTFDXUOM-UHFFFAOYSA-N	498.941	2.174	0	40	JEAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccccc1	9951141	YFPSKNOERXJKCM-UHFFFAOYSA-N	456.568	2.220	0	40	JEAB	
O=C(/C=C/c1cccc2ccccc12)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OC[C@@H]1CCCO1	12136965	SJUOGYOTFJHILB-PSVQYUNKSA-N	481.574	2.167	0	40	JEAB	
CCCCOc1ccc([C@@H](CCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)C(=O)O)cc1	12296180	VAUFANDAXZTVSB-DLVXIWMQSA-N	478.567	2.446	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2Cl)C1=O	12987444	LOZATVZNFGHWKZ-NRFANRHFSA-N	478.958	2.304	0	40	JEAB	
CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	14168236	AIUOPDALSMQYMX-OAQYLSRUSA-N	463.563	2.364	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccnn1Cc1ccccc1Cl	14681121	OASIIBULRZBJMA-UHFFFAOYSA-N	463.947	2.197	0	40	JEAB	
O=C(CSc1nc(O)cc(=O)n1-c1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	15955460	IAROKPQUZIMSAG-LSDHHAIUSA-N	484.965	2.491	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)cc2)CC(=O)N3)C1	19821445	LVFMVCMVQBQVOF-IUODEOHRSA-N	473.917	2.267	0	40	JEAB	
COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)Cc1csc(NC(=O)C2CC2)n1	23056302	ORIOYMIDAJSBNS-UHFFFAOYSA-N	450.542	2.122	0	40	JEAB	
O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCN(c2nnnn2-c2ccccc2)CC1	24777827	YPHCDSBKCDJEOG-UHFFFAOYSA-N	478.534	2.192	0	40	JEAB	
COC(=O)c1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)c1	26118031	QQBOCTVEUSJTHZ-UHFFFAOYSA-N	450.538	2.468	0	40	JEAB	
CS(=O)(=O)CC[C@@H](C(=O)NCCCn1ccc2ccccc21)N1C(=O)c2ccccc2C1=O	32747954	GBSUVQJPCQHLNW-NRFANRHFSA-N	467.547	2.247	0	40	JEAB	
COc1cc(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)cc(Cl)c1OCC(N)=O	32926436	MHFATPYZFQNGIR-UHFFFAOYSA-N	481.896	2.323	0	40	JEAB	
CS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1	32987849	ONOOFPSAKLRTLX-UHFFFAOYSA-N	456.973	2.031	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)n(C)c1=O	33527936	UYIJSLNDXSAWHM-UHFFFAOYSA-N	471.473	2.008	0	40	JEAB	
Cc1ccc(Cn2nc(C)c3cc(C(=O)N4CCN(CC(=O)N5CCOCC5)CC4)sc32)cc1	35307279	ACRVWPRBXKVOPU-UHFFFAOYSA-N	481.622	2.380	0	40	JEAB	
CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)O)c4)C(=O)[C@@H]3[C@H]12	101413007	SFLPJKJIDMHNMB-RKVPGOIHSA-N	466.471	2.261	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@]3(C)[C@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@H]54)[C@H]23)cc1	245229255	RZCQDIMGPYXRJS-HDTMGDHGSA-N	486.571	2.393	0	40	JEAB	
O=C1CN2CCN(S(=O)(=O)c3cccnc3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1	1772594518	IGQOZRGFMACIJN-FQEVSTJZSA-N	464.547	2.455	0	40	JEAB	
C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc(OC(F)(F)F)cc1	1775937509	XIMAOIZVSDZWGY-HQQWDMGQSA-N	452.389	2.487	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	2130894	WJKVOLAHPVLOCG-PTNLABRWSA-N	477.517	2.097	0	40	JEAB	biogenic
Cc1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1S(=O)(=O)N1CCOCC1	8880023	NHFYJVGHYGFCIS-UHFFFAOYSA-N	493.891	2.489	0	40	JEAB	
O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N[C@@H]1CCS(=O)(=O)C1	9245421	OHSYRTBYMPSGLI-GFCCVEGCSA-N	456.977	2.241	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](CC(C)C)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	9348144	YYJXDZGLZDJNEF-VWXURSGXSA-N	464.360	2.252	0	40	JEAB	
COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1	9428429	KCQZKVWIZXQNGT-CLAROIROSA-N	459.458	2.217	0	40	JEAB	
O=C(c1ccco1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1	9583369	DQONYJWBKVXFCC-UHFFFAOYSA-N	471.579	2.154	0	40	JEAB	
O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	10793311	FORCKCPCNQPRSG-UHFFFAOYSA-N	478.954	2.497	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)cc2)CC3)cc1	12342404	XGNVPUYSQLCARB-UHFFFAOYSA-N	454.545	2.336	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1	12733915	OYPYGEKVOZSRPJ-UHFFFAOYSA-N	451.570	2.410	0	40	JEAB	
COc1ccc(NC(=O)CCc2nc(-c3ccsc3)no2)cc1S(=O)(=O)N1CCOCC1	12918039	FHRYGJWUVQOQSB-UHFFFAOYSA-N	478.552	2.399	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1	13150957	LDQJZWMAERYFPR-OFNKIYASSA-N	491.585	2.457	0	40	JEAB	
O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(c2ncccn2)CC1	13164819	QTVYNBQFPCWIPJ-UHFFFAOYSA-N	456.355	2.187	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1	13415346	IARAWZNQPGMLOL-SFHVURJKSA-N	452.496	2.056	0	40	JEAB	
CCC[C@H](c1nnnn1CC(=O)OCC)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O	13501034	XXUBXCHLLNLDEC-HXUWFJFHSA-N	456.547	2.112	0	40	JEAB	
COc1cccc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)c1	13775505	UZZVHGSVJSNUCX-UHFFFAOYSA-N	486.575	2.392	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O	14084954	ADADCSVHLSACOT-UHFFFAOYSA-N	452.559	2.453	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1	19867469	UZFPJSXBNFLPIH-UHFFFAOYSA-N	486.591	2.108	0	40	JEAB	
CCN(CC)Cc1ccccc1CNC(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O	21960812	RVLOTLNQXKAFFJ-UHFFFAOYSA-N	462.616	2.037	0	40	JEAB	
COc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1	22410538	SCCPMSINBSOSSV-UHFFFAOYSA-N	475.548	2.420	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc1OC	22908932	NENMXPHIPXQGMD-UHFFFAOYSA-N	488.610	2.202	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)c1	22908961	ANUUHIJVAZOZND-UHFFFAOYSA-N	485.610	2.144	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)c1cccc2cccnc12	23909240	TVUGQULIHKLKHA-UHFFFAOYSA-N	454.552	2.488	0	40	JEAB	
CNS(=O)(=O)c1cc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)ccc1C	24171594	AREQQNDDIXQRBI-UHFFFAOYSA-N	498.652	2.204	0	40	JEAB	
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)CCn3ccc4ccccc43)CC2)c1	26555085	OLIWVFCDMGMYNZ-UHFFFAOYSA-N	461.565	2.413	0	40	JEAB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)C2=O)cc1	30766847	QDSHKHPCLPFMMS-RKMMBKDRSA-N	493.545	2.010	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H](C(=O)Nc3ccccc3)C2)C1=O	34890331	JVYMFSNCEFYBMV-FNZWTVRRSA-N	477.565	2.312	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CCOc3ccc(Cl)cc3)c2)CC1	36393163	LLHDQTAIJKBXIO-UHFFFAOYSA-N	451.976	2.427	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCC(N)=O)N[C@]23C(=O)Nc2ccc(Cl)cc23)c1	36569298	QUHJTUQGXNKLPX-BSGVFPLJSA-N	472.929	2.387	0	40	JEAB	biogenic
CNC(=O)c1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	40071304	SUUSNUCBDMLWEE-UHFFFAOYSA-N	495.399	2.025	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)Oc2ccccc21	44899843	VASFRYJZSRMLNM-IBGZPJMESA-N	488.547	2.048	0	40	JEAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3cccc(C)c3)nc12	48988866	XYLCARWUULPIKS-QGZVFWFLSA-N	476.537	2.063	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(N)=O)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)cc1	57140830	AXFNYFYFSONDMF-NZEOALSQSA-N	484.940	2.465	0	40	JEAB	
NC(=O)C1CCN([C@@H](c2ccccc2Cl)c2nnnn2Cc2ccc3c(c2)OCO3)CC1	57671471	UUEPUTGICRITLU-FQEVSTJZSA-N	454.918	2.390	0	40	JEAB	
CCc1ccc(C(=O)Nc2ccccc2N2CCC(O)CC2)cc1S(=O)(=O)N1CCOCC1	78624208	PAMOKUXIZLTVSG-UHFFFAOYSA-N	473.595	2.483	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4cccc(C)n4)CC3)O2)cc1	96036719	DYXYTCZUAHTSGV-JOCHJYFZSA-N	475.549	2.442	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(F)c(Cl)c4)[C@@H]3C2=O)cc1OC	101169855	OBGZTMKLXYHPSV-ROUUACIJSA-N	461.837	2.428	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4C[C@@H](C)C[C@H](C)C4)nc(=O)c32)c(OC)c1	139075463	VWAZLBAQOMNSPK-KCQAQPDRSA-N	455.515	2.334	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)cc1	216370062	DKOGXTHJNKSBPR-KRWDZBQOSA-N	480.612	2.253	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223096526	OMNFJVSXGNYHGA-HXUWFJFHSA-N	478.590	2.300	0	40	JEAB	
O=C(COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc2c(c1)OCO2	3450245	FWTUJWRHGMYTKA-UHFFFAOYSA-N	456.476	2.002	0	40	JEAB	
Cc1sc2ncnc(N3CCC(C(=O)O[C@H](C)C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)CC3)c2c1C	8772549	JNZZCNHSBPATDC-RHSMWYFYSA-N	494.639	2.102	0	40	JEAB	
COc1ccc(Br)cc1CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1	8882414	ZZDPSQPDXIYEQT-UHFFFAOYSA-N	469.405	2.425	0	40	JEAB	
COc1ccc(C2=NN(C(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)[C@@H](c3ccco3)C2)cc1	9056761	JMKYETIPESFFKR-MRXNPFEDSA-N	496.911	2.067	0	40	JEAB	
O=C1NCCN(C(=O)Nc2cccc(Cl)c2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1	9129101	OZJLTYVILBFNNA-FQEVSTJZSA-N	455.946	2.411	0	40	JEAB	
O=C(COC(=O)CCn1ccc2ccccc21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9130811	GBCBWMPOLBJEJI-UHFFFAOYSA-N	471.535	2.234	0	40	JEAB	
NC(=O)[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c2ccccc2O1	9515414	LVVKVRUBJVEJHD-HSZRJFAPSA-N	477.542	2.327	0	40	JEAB	
CCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	9672566	WRLNRZYZJWXCCX-UHFFFAOYSA-N	477.558	2.410	0	40	JEAB	
CCOc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCC(=O)N1CCOCC1	9716933	FRAGGNWNEDWAPC-UHFFFAOYSA-N	469.538	2.412	0	40	JEAB	
O=c1[nH]c(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)nc2ccccc12	9795535	NSJOWEQZYWMGLL-UHFFFAOYSA-N	485.547	2.286	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCn1cnc2c(C)cccc2c1=O	10443821	JXXVRWWPAJOLJI-UHFFFAOYSA-N	458.540	2.383	0	40	JEAB	
Cc1ccccc1CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12771433	MNCFSFVOXYQKIC-UHFFFAOYSA-N	473.595	2.121	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCCCC1	12861031	CZSXIGYWTJIZFF-FOIQADDNSA-N	453.586	2.262	0	40	JEAB	
CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c2ccccc21	12887080	CPXBNRCLVCVCQJ-UHFFFAOYSA-N	474.558	2.275	0	40	JEAB	
NC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)sc2c1CCC2	13055748	XVLFTDWHPSYLDO-UHFFFAOYSA-N	498.630	2.434	0	40	JEAB	
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	13101613	NJLIXMPKNMUSNS-GJZGRUSLSA-N	472.571	2.110	0	40	JEAB	
CCOc1cc(Br)c(CN(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1OCC	14249629	MSXYAOQZUOYJRT-HNNXBMFYSA-N	477.421	2.372	0	40	JEAB	
C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	15474690	GQGNQIZGPIIDCO-HNNXBMFYSA-N	496.511	2.386	0	40	JEAB	
O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	16050958	MIJABVUTJJGOSA-UHFFFAOYSA-N	490.626	2.304	0	40	JEAB	
O=C(NCc1nnnn1-c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	17155496	ULBXXWVUJZKVDX-UHFFFAOYSA-N	460.947	2.420	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1	20106765	SVATVOPNRFIWFA-OAQYLSRUSA-N	450.601	2.463	0	40	JEAB	
Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1	20427665	KLOJNMKFRKYFTD-GFCCVEGCSA-N	488.433	2.447	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	21128608	KBIQWKBTCTVZLQ-QWHCGFSZSA-N	499.467	2.276	0	40	JEAB	
CC[C@@H](C)NC(=O)COC(=O)c1cccc(NC(=O)C[C@H]2SC(N(CC)CC)=NC2=O)c1	21329575	AKLMWVHZJNJGGC-RHSMWYFYSA-N	462.572	2.427	0	40	JEAB	
COc1cccc(NC(=O)[C@H](OC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)c2ccccc2)c1	21443123	ZYCOVGFSZLILBG-HSZRJFAPSA-N	486.484	2.427	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1	22746323	YDYNZOAJTDVJHW-DMVFFGLYSA-N	488.516	2.442	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCC2)NC(=O)N[C@@H]1C	32854486	FPLGOYNNEYYLNV-GFCCVEGCSA-N	470.931	2.098	0	40	JEAB	
C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(-n2ccnc2)cc1	32970962	WSOSJCNPLQKFSX-GOSISDBHSA-N	453.568	2.299	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)cc3)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	33939971	JXUALDMYKAGFGU-JPJDGNMPSA-N	485.556	2.400	0	40	JEAB	
CC[C@H](O)CN(CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O)c1ccccc1	58192289	DDQOAJDDIPEKSR-IBGZPJMESA-N	459.591	2.041	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1cccs1	59437456	LHRKTEMMDRKVER-VOMPUTFMSA-N	494.598	2.050	0	40	JEAB	
COC[C@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc3ccccc3c2)s/c1=C/C(=O)C(C)(C)C	96794473	OVFCYRKLAABCKM-ZGDOURQQSA-N	466.603	2.439	0	40	JEAB	
COc1cccc(CN2Cc3ccccc3[C@]23CO[C@H](C(=O)NCCN2CCOCC2)C3)c1	107181349	ONHOUVPMMDKVRP-AHWVRZQESA-N	451.567	2.144	0	40	JEAB	
C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCCO2	222722606	FWEAFPDZULNORH-KRWDZBQOSA-N	459.568	2.026	0	40	JEAB	
CCOC(=O)C1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1	223128056	CMPQVPHTVKYLLN-UHFFFAOYSA-N	458.949	2.408	0	40	JEAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	224159098	SEKTWWRBCISYGP-GOSISDBHSA-N	471.579	2.329	0	40	JEAB	
CC(C)Oc1cccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)c1	224577553	VQNKBLMWBYVNDN-UHFFFAOYSA-N	475.611	2.388	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1cccc(NC(C)=O)c1	224698495	MVJOLYJKFVGTMB-UHFFFAOYSA-N	461.540	2.246	0	40	JEAB	
COc1cccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260713369	DEFKJFIDENITDX-GOSISDBHSA-N	461.584	2.403	0	40	JEAB	
Cc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3439611	QUYYXBDCAZQQCS-INIZCTEOSA-N	488.595	2.111	0	40	JEAB	
O=C(OCCOCCNC1=NS(=O)(=O)c2ccccc21)c1ccccc1Br	9057315	QPRVUWGLNRRLMB-UHFFFAOYSA-N	453.314	2.361	0	40	JEAB	
NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O	9273361	AGKBKPVTRCDUMB-DEDYPNTBSA-N	496.545	2.062	0	40	JEAB	
CC(C)N(C(=O)Cn1cc(S(=O)(=O)CC(=O)NC[C@@H]2CCCO2)c2ccccc21)C(C)C	9519931	JNONJYBKPBQWHB-SFHVURJKSA-N	463.600	2.356	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)NC(=O)N[C@H]1c1ccccc1	9797978	SYTBENKWBFTXBD-RXVVDRJESA-N	465.462	2.191	0	40	JEAB	
O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCc1ccc(N2CCOCC2)nc1	12225342	RRSGZQHOMWSOJN-UHFFFAOYSA-N	453.568	2.275	0	40	JEAB	
O=C(COC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)Nc1ccc(Cl)cn1	12543785	DEDPNSUSULPFEE-UHFFFAOYSA-N	452.901	2.142	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N1c2ccccc2NC(=O)C1(C)C	12818709	UPINVZIIYUBZOF-LLVKDONJSA-N	465.915	2.297	0	40	JEAB	
COc1cc(OC)c(OC)cc1CNC(=O)CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O	12880337	ZSKRYXJDWCKHIJ-UHFFFAOYSA-N	459.499	2.010	0	40	JEAB	
COCCCN(C(=O)CN1CCC[C@@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13032138	MJXORZRKLCZFAX-LJQANCHMSA-N	497.621	2.435	0	40	JEAB	
Cn1c(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	13141212	GZPFTVRKRKQGAM-KRWDZBQOSA-N	457.577	2.242	0	40	JEAB	
CC[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)CNS(=O)(=O)c1ccccc1	13503349	JSYOKPZQYVQDII-IRLDBZIGSA-N	491.585	2.207	0	40	JEAB	
O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)NCc1cccs1	13655981	UWWQWZMMPQXYBW-AWEZNQCLSA-N	455.989	2.235	0	40	JEAB	
Cc1cc(C)n2c(n1)nc(=S)n2CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	14231913	BFCMAHPIRGZTIW-UHFFFAOYSA-N	454.528	2.119	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)c1	17012673	ZYQVOZNODSZYMQ-UHFFFAOYSA-N	461.588	2.303	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)nc(N)c32)cc(OC)c1OC	19974067	DSIXAMLILUVWPD-CYBMUJFWSA-N	456.503	2.139	0	40	JEAB	
CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1OCC	21548888	QKDHPCSTMCJSRI-UHFFFAOYSA-N	489.550	2.045	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1ccc(Cl)cc1	21817786	BFZSVLKPDKITJW-QGZVFWFLSA-N	451.907	2.118	0	40	JEAB	
O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1	25105616	OTBBQZFUADWMAK-INIZCTEOSA-N	491.957	2.047	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(OC)c(C)c2)cc1	28210011	PDGMUGKZJIJZKJ-GOSISDBHSA-N	460.508	2.499	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@H](c2ccccc2F)c2nccn2C)cc1	32842312	PLNGSGCXGKEBHT-OAQYLSRUSA-N	458.515	2.336	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)c(=O)[nH]c1=O	32941914	GJNVXOHBLHHFBI-GOSISDBHSA-N	463.362	2.035	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1	56896063	ZULSCKIMCDCWCQ-VWLOTQADSA-N	487.604	2.429	0	40	JEAB	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1	62301140	JMCUVDGRVQWDHL-UHFFFAOYSA-N	477.530	2.249	0	40	JEAB	
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	101637131	JNZPBHZFNZWDPB-OKILXGFUSA-N	462.524	2.459	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222843687	OQCGDJIXCKYVLL-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
CCNS(=O)(=O)c1cc(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)ccc1OC	222911969	AZHOQARLHOBDSW-UHFFFAOYSA-N	452.529	2.291	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	222998642	QOEIEEAKRVMHTJ-NRFANRHFSA-N	478.590	2.300	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224644649	ZLEIHSAPTFXDJE-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1	408649966	AAEIWOIBXOGTDG-GOSISDBHSA-N	495.532	2.446	0	40	JEAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409230175	XICRNYKJTAMCRD-GZTJUZNOSA-N	483.477	2.177	0	40	JEAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCN3CCCC3=O)CCO2)C1=O	643555590	BZDPVYUKZDPOJI-SANMLTNESA-N	471.598	2.250	0	40	JEAB	
Cc1ocnc1C(=O)N1CCC[C@@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1	2037818673	JVSVOIIOFNWRAA-DEOSSOPVSA-N	452.511	2.090	0	40	JEAB	
COC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)cc3)n2C)c1	633786	NBFSLLUMXZJAJC-UHFFFAOYSA-N	469.523	2.271	0	40	JEAB	
COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC	885956	GZATUGWORQXCJB-MRXNPFEDSA-N	482.541	2.426	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)cc1	2617879	IDUXLUWGRRISMW-UHFFFAOYSA-N	489.575	2.116	0	40	JEAB	
CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)n1	3167044	ABXUUFOHMYMGHE-KBPBESRZSA-N	467.569	2.299	0	40	JEAB	
COC[C@@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1	3430136	GCHHTRPMUHYYDT-CQSZACIVSA-N	454.574	2.154	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccc(O)cc3)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1	4461424	RBPPNFRWHAUKHS-ZNQKWNQWSA-N	466.515	2.327	0	40	JEAB	
CC(=O)NCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1	8299066	FLEYSKUHZKVDEE-NNWRFLSQSA-N	452.603	2.205	0	40	JEAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC(C)CC3)c2C)cc1OC	8611314	MSFDDSZYRHCAII-UHFFFAOYSA-N	457.574	2.175	0	40	JEAB	
CCOC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1cccnc1	8673011	ROLPNPFMPLEDOJ-QHCPKHFHSA-N	485.541	2.289	0	40	JEAB	
CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)[C@@H]1CCS(=O)(=O)C1	8746018	QBJFMRALGBKCOS-GOSISDBHSA-N	483.011	2.346	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9141448	JJVQVJYJYCHMCO-FNORWQNLSA-N	499.339	2.258	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCN(C(C)=O)C2	9383193	SOWXRFBLFCASKL-UHFFFAOYSA-N	455.492	2.064	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ncccn2)CC1	9515401	KYMSOJIHGQZHGD-UHFFFAOYSA-N	459.572	2.012	0	40	JEAB	
CC(C)(C)NS(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)NC2CCCC2)ccc1Cl	9544760	RRKPQOAABHCHBJ-UHFFFAOYSA-N	459.952	2.342	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl	9714403	JRADBOKIKLDLOT-KRWDZBQOSA-N	465.355	2.082	0	40	JEAB	
COCCCN(C(=O)c1ccc2ccccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9767056	JHVILAOEPPXQKG-UHFFFAOYSA-N	459.506	2.399	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)C1=O	9984880	DGTVPLDCVVSOKD-JOCHJYFZSA-N	463.523	2.266	0	40	JEAB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	10109492	YGWOCLFUHPXOFV-WMZHIEFXSA-N	489.981	2.323	0	40	JEAB	
CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1	10386388	JCOGARVQVCFDQD-CQSZACIVSA-N	482.368	2.406	0	40	JEAB	
C/C(=C\C(=O)OCC(=O)N1CCc2ccccc2C1)C(=O)OCC(=O)N1CCc2ccccc2C1	12311535	BWAPSRITGRPVFH-XMHGGMMESA-N	476.529	2.189	0	40	JEAB	
CN1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2nc3ccccc3nc21	13148221	ZSELHUKBBYLNER-UHFFFAOYSA-N	467.551	2.137	0	40	JEAB	
COc1cc(CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c(OC)cc1Br	13164804	IERAKUKARAQVMJ-FQEVSTJZSA-N	487.314	2.409	0	40	JEAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](CCSC)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	15958365	GOVOPBOLMZPCLW-DOGKRZLPSA-N	465.531	2.151	0	40	JEAB	biogenic
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	15970073	VKYRPVHFSWQZTP-HSGJQSDISA-N	478.936	2.431	0	40	JEAB	biogenic
CCc1ccc(-n2c(O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=O)cc1	20111552	AYVREQKEHNQJSX-IBGZPJMESA-N	451.479	2.108	0	40	JEAB	biogenic
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O	20757462	GAMXDHAMYUEFIM-RRHHDSEZSA-N	472.545	2.394	0	40	JEAB	biogenic
O=C(NC[C@@H](c1cccs1)N1CCOCC1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	22358417	DFHNBFDTAWVPMD-HKUYNNGSSA-N	488.635	2.099	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)C1=O	22912643	NVMITGMUODJWER-VWLOTQADSA-N	492.605	2.302	0	40	JEAB	
Cc1cccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1C	22934903	HYIAARHPROTCOY-UHFFFAOYSA-N	458.628	2.252	0	40	JEAB	
CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12	26045383	DPIRALVSFXGGGH-WIYYLYMNSA-N	466.629	2.320	0	40	JEAB	
NC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)CC1	26110672	KPNURQCNKLHYQP-AWEZNQCLSA-N	462.399	2.259	0	40	JEAB	
O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(CN2CCCC2=O)cc1	32736621	BUVCNBFGAKNCTN-UHFFFAOYSA-N	458.536	2.187	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NCCc1c[nH]c2ccccc12	35392907	XFQUDWRCDOCJHN-GZTJUZNOSA-N	452.580	2.445	0	40	JEAB	
Cc1nc2c(C(=O)N3CCC(C(N)=O)CC3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1	35683001	BMRVVHVXNJDLDI-OAHLLOKOSA-N	487.607	2.165	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	36393381	PCUCUNANUDZISK-UHFFFAOYSA-N	483.834	2.015	0	40	JEAB	
O=C(CSc1nnc(N2CCN(C(=O)COc3ccccc3F)CC2)s1)NCc1ccco1	36705338	DBKOWIYSTLZMBZ-UHFFFAOYSA-N	491.570	2.406	0	40	JEAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1	38756730	WWKJRIVNZUGDFW-QGZVFWFLSA-N	480.612	2.253	0	40	JEAB	
C[C@@H](CNC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N1CCOCC1	41155277	BYZJIMQJSOIHSD-ZDUSSCGKSA-N	457.346	2.325	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2Cc1ccccc1F	57392147	OWRMICLZOJKNOE-UHFFFAOYSA-N	466.492	2.072	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)cc1	101168950	WXYIJBXWQUYFPM-OALUTQOASA-N	485.884	2.457	0	40	JEAB	
COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	103079840	XACIRPTZHLKPIE-OJELSEKLSA-N	494.500	2.362	0	40	JEAB	
COc1ccc(C)cc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(C)cc1	164937257	SQPDYWYEEUWRSM-UHFFFAOYSA-N	459.568	2.231	0	40	JEAB	
CCOC(=O)C[Sn](Br)(Br)CC(=O)OCC	195774364	TWTZECZLHIPKEH-UHFFFAOYSA-L	452.715	2.345	0	40	JEAB	
COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCCN2CCOCC2)cc1OC	222886713	UJHNDCSPTRGTKH-LJQANCHMSA-N	487.572	2.251	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	224079761	FCFBQZCTCBNPET-GOSISDBHSA-N	489.594	2.167	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224419083	RZRACZQCVPLJSA-UHFFFAOYSA-N	472.560	2.366	0	40	JEAB	
Cc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1	408658808	RMBWUHCSGQUQMC-HNNXBMFYSA-N	474.311	2.433	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(C)c1=O	2633743	RPGTUBPAKQEMTJ-UHFFFAOYSA-N	463.490	2.056	0	40	JEAB	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O	4102191	NZDASSHFKWDBBU-PDOICOKGSA-N	454.504	2.008	0	40	JEAB	biogenic,in-man
CC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1	6821216	GSDMVAFVTCAEGC-ZIAGYGMSSA-N	465.963	2.198	0	40	JEAB	
CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)CC1	8952674	LPRHDKVWFZMSMR-DZFGPLHGSA-N	462.660	2.324	0	40	JEAB	biogenic
CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(N2CCCC2=O)cc1	9416742	WYPXNJWGBNSXLE-IBGZPJMESA-N	486.619	2.290	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c(=O)n(C)c1=O	9492546	WFDGBJCRSUHYKJ-UHFFFAOYSA-N	492.561	2.027	0	40	JEAB	
C[C@@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9670104	YLHOMVPWAJGTKE-MRXNPFEDSA-N	487.607	2.404	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nncn2-c2cccc(OC)c2)c(N)n(Cc2ccccc2)c1=O	9877861	NNKWZQVRLQHPFY-UHFFFAOYSA-N	492.561	2.225	0	40	JEAB	
COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)CC[C@H]1NC(=O)NC1=O	10570393	FLBMJQROFJOTOF-CYBMUJFWSA-N	479.898	2.325	0	40	JEAB	
COc1ccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC	13505869	NIEHXMZAACNFPN-QGZVFWFLSA-N	474.514	2.047	0	40	JEAB	
CN(CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1)Cc1cnn(-c2ccccc2)c1	14019715	OGPWUYMVDGMLGW-UHFFFAOYSA-N	464.545	2.226	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl	14240612	DWTRDDZCBXYGGT-LLVKDONJSA-N	454.888	2.203	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3)CC2)cc1	14937992	HALLHAMQFKIVAA-UHFFFAOYSA-N	460.552	2.459	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1C	15144203	VSOUJYBHWQWVDI-GOSISDBHSA-N	485.610	2.423	0	40	JEAB	
CC(=O)OC[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16039758	QQTKBTJDLPNOOS-URYYLNOGSA-N	474.462	2.302	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1	19527954	XBIKWMFDBXVVME-JOCHJYFZSA-N	465.558	2.475	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(CCOc4ccccc4)CC3)cc2)C[C@H](C)O1	23641825	NUKVLMCZDQXHGH-SFTDATJTSA-N	487.622	2.321	0	40	JEAB	
Cn1cnc2c1c(=O)n(CC(=O)N[C@H](c1ccc3c(c1)CCCC3)c1cccs1)c(=O)n2C	24658688	HDETYXGERMLWSX-HXUWFJFHSA-N	463.563	2.280	0	40	JEAB	
O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	24831609	XRWBINQKXHRGSF-NFPSEPLVSA-N	458.518	2.455	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1	24989043	PBAAIJWROBOQSK-INIZCTEOSA-N	473.551	2.438	0	40	JEAB	
C[C@H](OC(=O)C[C@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	32747111	YKNWGUGQTCRZET-UONOGXRCSA-N	478.489	2.237	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C(=O)NC(=O)Nc1ccccc1	32858228	UCPUEWRQQWRERX-CHWSQXEVSA-N	453.904	2.287	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21	32882545	KJIDJXDPVOVYHV-WBMJQRKESA-N	487.397	2.151	0	40	JEAB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)NCc1cccs1)c(=O)n2Cc1ccccc1	33786620	HUDGYDZNIOZEDE-UHFFFAOYSA-N	451.552	2.442	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCC(=O)OC(C)C)C2=O)o1	35132207	SFBUVZRVDKSNTA-SXGWCWSVSA-N	487.421	2.398	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc(Br)cc2)CC1	39985355	PKNAYGNVZFTEMR-UHFFFAOYSA-N	461.378	2.261	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2ccn3nc(-c4ccc5c(c4)OCO5)cc3c2=O)CC1	46005247	HCLRTUBOGRHAKW-UHFFFAOYSA-N	487.516	2.249	0	40	JEAB	
O=C(CN1CC=C(c2ccc(O)cc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	57378560	BHIWSXRWNTYAJH-UHFFFAOYSA-N	459.543	2.154	0	40	JEAB	
COC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)ccc1Br	62566577	LLIFKHMCJAEGEC-UHFFFAOYSA-N	489.369	2.477	0	40	JEAB	
O=C(O)c1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3O[C@H]2C(Br)=C3Br)cc1	100352211	CXAUTYWPHAIQED-LDDIKCJXSA-N	461.062	2.423	0	40	JEAB	
NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)CC1	108926981	KYACWGUXNHXVIS-UHFFFAOYSA-N	457.980	2.054	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	222560763	ONBIXSJYZNYTDF-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1	223854202	VBHVIXUNDJAQEK-HNNXBMFYSA-N	466.581	2.374	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224119187	LXIFTDBCJYIGAY-NRFANRHFSA-N	460.600	2.243	0	40	JEAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCCOC	225772219	UPYNGEIVITXELM-HXUWFJFHSA-N	463.556	2.255	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Br)cc3Cl)C(=O)[C@@H]12	409308141	XKSUYGHGZBJXHZ-GJRWTSMGSA-N	484.686	2.368	0	40	JEAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cc2noc3ccccc23)CCO1)N1CCOCC1	585286281	YHWGSOFAUCJUGA-SANMLTNESA-N	497.523	2.435	0	40	JEAB	
CC(=O)N1CCN(Cc2ccc(C)nc2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643913243	MVGWBBZIDHDMTP-UBFVSLLYSA-N	465.635	2.004	0	40	JEAB	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NC[C@@H]1CCCO1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O	1547208762	AIQKLXATIRCFMG-YXIKGXEGSA-N	476.577	2.267	0	40	JEAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nnc(-c2ccccc2)o1	2636757	RQPJBTONBURBMQ-PXAZEXFGSA-N	451.888	2.161	0	40	JEAB	
COc1ccc([C@H](CC(=O)O)NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)cc1OC	2641475	FGYZXJLRSCTWBA-PXTSUWAFSA-N	495.506	2.313	0	40	JEAB	
Cc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1S(=O)(=O)N1CCOCC1	3515379	WNDRUHHNYMACLW-UHFFFAOYSA-N	458.536	2.152	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1	3571172	CHQLAOUQIRUUDJ-UHFFFAOYSA-N	452.532	2.441	0	40	JEAB	
CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6631655	NAYCPZZIVGMRCH-LBPRGKRZSA-N	463.560	2.182	0	40	JEAB	
O=C(N[C@H]1CCN2C(=O)c3cc(/C=C/c4ccc(O)cc4)ccc3NC(=O)[C@H]12)c1cnccn1	8299650	QECFIPDRAPUMFL-AUXABGFDSA-N	455.474	2.318	0	40	JEAB	biogenic,in-vitro
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n12	8440156	YHPOWOCIAFVYGS-ZNXOAGBUSA-N	472.469	2.460	0	40	JEAB	
Cc1cc(C)n2c(CNC(=O)N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)nnc2n1	8729082	QTCOYVLLKLWCBK-UHFFFAOYSA-N	498.396	2.264	0	40	JEAB	
CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	9217633	UIMXPCWCZCNBKD-OAQYLSRUSA-N	451.523	2.382	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3ccccc3)CC2)cc1	9435283	GRGVAYYWBBLHFJ-UHFFFAOYSA-N	472.567	2.191	0	40	JEAB	
C[C@@H](NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc(-n2cncn2)cc1	9448651	YHBYUUJPWCJTKX-UZLBHIALSA-N	455.540	2.216	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)CC2)cc1	9620656	AEGUMIPCWBKNPV-UHFFFAOYSA-N	490.651	2.369	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)N(C)C)cc1	9713898	VFBPGRWUKHVDOV-UNMCSNQZSA-N	461.584	2.185	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)/C=C/c2ccc(-n3ccnc3)cc2)c(=O)[nH]c1=O	9715167	LFBLRRNLJCKTLH-FMIVXFBMSA-N	486.532	2.198	0	40	JEAB	
Cc1c(C)n2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1	9829527	XBGQDWBSXYYOHB-UHFFFAOYSA-N	461.478	2.151	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1	10433678	FDTRRCFQFHYMRD-IBGZPJMESA-N	464.471	2.185	0	40	JEAB	
Cc1cc(C)n2c(CNC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)nnc2n1	12774461	SVUXANVXMXKYSI-UHFFFAOYSA-N	462.535	2.423	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccccc1Cl	12808773	JLCKEPRLUUOIIV-ZDUSSCGKSA-N	452.964	2.056	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	12884411	PNCPJPIDFFSVIQ-QLBZUPSYSA-N	467.909	2.168	0	40	JEAB	biogenic
CCn1c(C2CC2)nn(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1=S	12971930	FKBYKXSHHKPNGH-UHFFFAOYSA-N	465.601	2.047	0	40	JEAB	
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N\C(=O)/C=C/C=C/OC	13029508	OXEXLYYQJAALGW-JRUFBNOZSA-N	480.521	2.314	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccccc2I)c1	14429596	KVFFBSFWLRAXNU-UHFFFAOYSA-N	489.335	2.122	0	40	JEAB	
CCOc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)cc1	15779818	YHYVLNIKXPMZCR-UHFFFAOYSA-N	497.617	2.386	0	40	JEAB	
COC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	19925404	CMRUOZXCCZSNSU-ZJSXRUAMSA-N	497.617	2.010	0	40	JEAB	
CC(C)(C)OC(=O)C[C@H]1C[C@@H](CS(=O)(=O)c2nnnn2-c2ccccc2)OC(C)(C)O1	22053718	QAFXEEKHWKXHQY-CVEARBPZSA-N	452.533	2.078	0	40	JEAB	in-vitro
Cc1nn(CN2CCN(CCOc3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCCCC1	22788744	BIXFYOYBEIYBGW-UHFFFAOYSA-N	461.632	2.329	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NC[C@@H]2COc3ccccc3O2)c1	25055689	UMPXAPWDBMKLQY-GOSISDBHSA-N	489.594	2.124	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@@H](c2ccccc2F)c2nccn2C)cc1	32842310	PLNGSGCXGKEBHT-NRFANRHFSA-N	458.515	2.336	0	40	JEAB	
COCC(=O)Nc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(S(C)(=O)=O)cc3)n2)cn1	35425714	LOKVYDLZOLTFHN-SFHVURJKSA-N	471.539	2.457	0	40	JEAB	biogenic,in-vitro
NC(=O)[C@H]1CCCN1Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1	40157926	BIJUZOCKOCIUQV-OAQYLSRUSA-N	456.568	2.173	0	40	JEAB	
COc1cccc(OC)c1OC[C@H](O)CNC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1	48355000	MWWHBXVGLFDJGO-QUCCMNQESA-N	494.610	2.261	0	40	JEAB	
CCOC(=O)COc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1OC	108226777	PHUBHBXTHZVQQB-GDNBJRDFSA-N	458.423	2.110	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1	222887219	VNDKPTXNKQYUCA-NRFANRHFSA-N	458.536	2.371	0	40	JEAB	
CCCc1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@H](n1ccc(O)nc1=O)[C@@](C)(O)CO2	257244588	ILYXAVPWLSZSKL-CPJSRVTESA-N	495.580	2.025	0	40	JEAB	
O=C(NCC(=O)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1)c1nc2ncccn2n1	257255518	KHUDFOVJFRTSDB-QGZVFWFLSA-N	462.901	2.328	0	40	JEAB	
CCCn1c(=O)oc2cc(NC(=O)CN3C[C@H](O)[C@@H](N(C)Cc4ccc(OC)cc4)C3)ccc21	257294062	QSGPUNYUJXCCKM-VXKWHMMOSA-N	468.554	2.129	0	40	JEAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCN4CCOCC4)CC3=O)cc2)cc1	408572912	AMISKEMSZPZNRL-OAQYLSRUSA-N	494.592	2.204	0	40	JEAB	
CN(C)CCOc1cccc(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)c1	585282628	LUFHTHLGWPLTGE-GMAHTHKFSA-N	454.489	2.421	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	631339	RYEYWXSOGYRWCV-VLOXRPPESA-N	480.542	2.434	0	40	JEAB	
O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N[C@@H]1CCS(=O)(=O)C1	3348014	SFQOGUPRUZKCHQ-DNVCBOLYSA-N	486.575	2.175	0	40	JEAB	
Cn1nc(CC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c2ccccc2c1=O	9389286	SAUYDVTZAZKPND-UHFFFAOYSA-N	490.951	2.024	0	40	JEAB	
CCN(C(=O)Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21)c1ccccc1	9409792	MFYMVNFQDYDSMJ-UHFFFAOYSA-N	454.552	2.290	0	40	JEAB	
O=C(CCn1c(=O)c2sccc2n(CC(=O)NC2CCCCC2)c1=O)NCc1cccs1	9410246	RJWJTYPAQDXIGT-UHFFFAOYSA-N	474.608	2.442	0	40	JEAB	
Cc1cccc(C(=O)N[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1	9463373	QCBLYPKZWKNTMC-IBGZPJMESA-N	452.555	2.425	0	40	JEAB	
CC(C)CN(C(=O)CSc1nncn1-c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9491494	ABVJQZYULVORQC-UHFFFAOYSA-N	471.587	2.137	0	40	JEAB	
Cc1cccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c1	9492165	BKNCJCSKGMISGL-UHFFFAOYSA-N	477.564	2.374	0	40	JEAB	
NC(=O)CC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(c2ccccc2)CC1	9712587	FAHPVJVORHCOIS-HSZRJFAPSA-N	480.590	2.101	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	9743108	AOKYGHNVXKDLPW-FQEVSTJZSA-N	473.595	2.104	0	40	JEAB	
CC(=O)OC[C@H]1O[C@H](Sc2nc3ccccc3s2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	9972183	RBALNWWQAAOZFJ-XIKSMUEASA-N	497.547	2.472	0	40	JEAB	biogenic
O=S(=O)(NCCNS(=O)(=O)c1cccc2nsnc12)c1cc(Cl)ccc1Cl	12409790	CWDCXDDBAYZPRI-UHFFFAOYSA-N	467.381	2.255	0	40	JEAB	
CCn1c(N)c(-c2csc(C)n2)c(=O)n(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1=O	12847587	CIQKKMUKCGJETP-UHFFFAOYSA-N	465.438	2.004	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCN1C(=O)[C@H](C)Oc2ccccc21	12980149	YQBQQPFKNKXPAN-INIZCTEOSA-N	453.495	2.449	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3cccc(C)c3)CC2)cc1	13625639	VVZFQKAVJOKGRS-UHFFFAOYSA-N	486.594	2.499	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nnn(O[C@H](C)C(=O)N[C@H](C)CCc3ccccc3)c2c1	21192767	NVQOIGJIBXBCHH-QZTJIDSGSA-N	473.599	2.416	0	40	JEAB	
COc1ccc(Cc2nn3c(=O)/c(=C\c4cccc(Br)c4)sc3nc2=O)cc1	27021485	DLOHLHQMMMTQAD-GZTJUZNOSA-N	456.321	2.421	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(CCc4ccccn4)CC3)c[nH]c2c1	31819562	XZLRKKYBASPIAP-DEOSSOPVSA-N	479.537	2.352	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(I)cc1	35535133	YKVLYVCEFOYYSV-UHFFFAOYSA-N	485.347	2.236	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1ccc(CN2CCCC2=O)cc1	36385382	LOOVULDASRQMQP-UHFFFAOYSA-N	486.594	2.006	0	40	JEAB	
C[C@H](OCC(F)(F)F)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	40093150	OALAHXATRCTVBB-VIFPVBQESA-N	465.313	2.311	0	40	JEAB	
CCC(CC)NC(=O)COC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12	40123156	GCMLUVBUMXIDRN-OAHLLOKOSA-N	454.574	2.083	0	40	JEAB	
C[C@@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2	103051560	ILYNHZSPLKZPNO-VYIWNADRSA-N	463.600	2.278	0	40	JEAB	
COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1	113962363	KCUKSCPZXWXCRR-UHFFFAOYSA-N	475.567	2.353	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1	222747065	ZJZUYCVPEBISBW-FQEVSTJZSA-N	462.524	2.063	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1S(=O)(=O)N1CCCC1	225089381	YULYVCLXASQXDF-UHFFFAOYSA-N	477.564	2.234	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2CN2CCCC2=O)cc1	225429453	NRQYILPLIJTJNN-UHFFFAOYSA-N	461.609	2.468	0	40	JEAB	
CCCn1c(=O)oc2cc(NC(=O)CN3CC[C@@](O)(CN4CCC(F)(F)CC4)C3)ccc21	257263748	LRGGZSAVUUVBJV-OAQYLSRUSA-N	452.502	2.111	0	40	JEAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260761165	SPSPUQJCQWUJOQ-GOSISDBHSA-N	461.584	2.403	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2ccc(F)cc2)cc1OC	408604027	GUAQIGKBSWDCOE-UHFFFAOYSA-N	476.530	2.441	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)cc1	408661130	OFIBYWLJKZOSFD-OAHLLOKOSA-N	456.451	2.025	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704045	IYXKKZKOGJVFRX-MRXNPFEDSA-N	491.566	2.017	0	40	JEAB	
CC(=O)Nc1cc(F)c(S(=O)(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)cc1Cl	591678646	FXPCQDRKFIYGQS-UHFFFAOYSA-N	457.867	2.443	0	40	JEAB	
COC(=O)COc1cc([C@@H](CC(=O)OC)c2c(O)cc(C)n(CCc3cnc[nH]3)c2=O)ccc1OC	604404712	QZWYBWSVBJFGID-GOSISDBHSA-N	499.520	2.084	0	40	JEAB	biogenic
Cc1ccc(Cn2c(SCC(=O)Nc3cccc(O)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1	930494	LQDSRAWVFKEPMY-UHFFFAOYSA-N	465.535	2.227	0	40	JEAB	
Cc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nnc2N2CCOCC2)cc1	8721204	QDRVKLQVIITAHQ-UHFFFAOYSA-N	485.591	2.349	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)cc1	8756972	KZYJHXSOSDRDAL-QFIPXVFZSA-N	494.520	2.401	0	40	JEAB	
CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCC3(CC2)OCCO3)s1	8912393	OCVOJCGCFDYVEO-UHFFFAOYSA-N	472.610	2.421	0	40	JEAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21	9208978	CJONCPIKNRTRIX-HXUWFJFHSA-N	454.552	2.465	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccc(C(=O)NC2CC2)c1	9501083	JAZZSLUNJYMIRD-NRFANRHFSA-N	473.551	2.292	0	40	JEAB	
Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)c1	9714224	YSDUMCJJCJGOLQ-UHFFFAOYSA-N	458.566	2.411	0	40	JEAB	
Cc1cc(C)n2nc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2n1	12754022	AXJHVRPCMAPPDT-INIZCTEOSA-N	486.554	2.100	0	40	JEAB	
CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)CC1	12974449	REMCGPVVZWQAEV-UHFFFAOYSA-N	455.552	2.070	0	40	JEAB	
CC(C)[C@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13151010	XIDRVGXAYPOFQA-DENIHFKCSA-N	483.606	2.195	0	40	JEAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1c2ccccc2C[C@H]1C	14184829	GBKWILZQFNWKKM-IAGOWNOFSA-N	488.562	2.426	0	40	JEAB	
CCCNS(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)c1	14236579	GTBAJQOWHYJQSL-UHFFFAOYSA-N	469.585	2.363	0	40	JEAB	
COC(=O)C[C@@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(OC)c(OC)c1	16104828	ZIBAVCAUTZLZJT-QGZVFWFLSA-N	451.479	2.394	0	40	JEAB	
COc1ccc2c(C)c(CC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)oc2c1OC	20624197	MMAXCNUOSBOLNA-UHFFFAOYSA-N	451.523	2.443	0	40	JEAB	
CCC[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1)c1ccccc1	22282805	VFVIQCTZMGZIDZ-QFIPXVFZSA-N	472.611	2.335	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(C(C)=O)c1	23230882	KLMIQOBZNFRPKR-UHFFFAOYSA-N	472.494	2.265	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1	24498325	WDHYVKBHBGWKEY-QFIPXVFZSA-N	464.545	2.450	0	40	JEAB	
CN(C)C1(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)CCCCC1	24767686	RWAXOTQOEAUWJY-UHFFFAOYSA-N	478.659	2.302	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)n(C)c1	32842820	UJGGHYDFFRVGNT-UHFFFAOYSA-N	452.920	2.074	0	40	JEAB	
O=C1Nc2ccccc2C[C@@H]1CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	32888348	UWBLCDUFSHPZQB-INIZCTEOSA-N	463.506	2.389	0	40	JEAB	
COc1cccc(N2C[C@H](C(=O)N3CCc4nc(NC(=O)c5cnccn5)sc4C3)CC2=O)c1	77196247	OGGXZPKFBDRQFM-CQSZACIVSA-N	478.534	2.132	0	40	JEAB	
CC(=O)N1CCC2(CC1)C[C@@H](CC(=O)N1CCN(C(=O)[C@H]3CCCO3)CC1)c1ccccc1O2	96268135	UJVYMNSMORETJF-NFBKMPQASA-N	469.582	2.174	0	40	JEAB	
C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1	97112838	QCOHLLLLEYPSOR-AVRDEDQJSA-N	461.522	2.302	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222415146	POUUDFCNBPYNQG-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)CC2)cc1	222576173	UYOXBCQJBNSPPO-JOCHJYFZSA-N	488.562	2.453	0	40	JEAB	
C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223113914	UOCWRHBGUOHMEQ-QGZVFWFLSA-N	471.579	2.206	0	40	JEAB	
COc1ccc(OC[C@@H](C)NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1	223858373	QGQIVSBXJFOSRO-MRXNPFEDSA-N	450.557	2.470	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1	245230738	XVGYFQOOQADLIK-FGJRFKKPSA-N	498.580	2.090	0	40	JEAB	
CC(C)n1nccc1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1	257258899	KVZBFCFYWTWMJV-VWLOTQADSA-N	473.593	2.417	0	40	JEAB	
O=C1CO[C@]2(CCCN(Cc3ccnc(N4CCOCC4)n3)CC2)CN1CCc1ccccc1	257260708	LDZXBBJPGMSAPG-SANMLTNESA-N	465.598	2.139	0	40	JEAB	
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1Br	408595238	WBZJPMVFJOJNSI-VZUCSPMQSA-N	461.652	2.022	0	40	JEAB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccco4)c(=O)n32)cc1OCC	408937280	QGDPFYMMFNQFRY-CBXNMNPBSA-N	454.504	2.409	0	40	JEAB	
Cn1cnnc1[C@H]1CCCN1C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1	643558335	IWWNPDLXKJOPEY-JOCHJYFZSA-N	494.640	2.482	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	631713	FKSSSKXNNNGWPQ-FNGUVFISSA-N	450.516	2.425	0	40	JEAB	
Cc1cc(C)c2oc(-c3cccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)c3)nc2c1	679453	VTORLLYVMZTLBO-UHFFFAOYSA-N	458.478	2.497	0	40	JEAB	
CCC(C)(C)NC(=O)[C@@H]1N(CC(C)C)C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3	1346730	QGHNBYUNDJJKEH-WLNKUXMVSA-N	459.612	2.476	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)Nc1cc(C)on1	2653027	CUNDGZSDJBQJCY-UHFFFAOYSA-N	451.501	2.352	0	40	JEAB	
COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(OC)c1	2656482	HWOWNTQQRNKLTE-UHFFFAOYSA-N	463.508	2.073	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)cc1	2781931	DUBSZYFJXPEPBR-UHFFFAOYSA-N	492.406	2.355	0	40	JEAB	
O=C(O)CSCC(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1	4236413	LNDTYJZPTHEAHC-SFHVURJKSA-N	473.938	2.430	0	40	JEAB	biogenic,in-vitro
CN1C(=O)N(C)C(=O)C2(Cc3c(nc4ccccn4c3=O)N3CC[C@@H](Cc4ccccc4)C[C@@H]32)C1=O	4282766	OJURCAKFEDVFOL-AZUAARDMSA-N	485.544	2.115	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)S(=O)(=O)c1cccs1	8705156	NRXMTRJXMNZDLT-UHFFFAOYSA-N	460.375	2.194	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCN(c4cccc(Cl)c4)CC3)n2Cc2ccccc2)n(C)c1=O	8775144	NBDLTSSHWJSBMO-UHFFFAOYSA-N	464.957	2.462	0	40	JEAB	
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)O	8830650	BPRHUIZQVSMCRT-RJCHQFKYSA-N	481.546	2.402	0	40	JEAB	in-vitro
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O	8881792	QMCKTKXDTJKFSS-HNNXBMFYSA-N	474.491	2.268	0	40	JEAB	
Cc1cccn2c(=O)cc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)nc12	9056449	PQPGQKSAAVVLLN-UHFFFAOYSA-N	499.574	2.366	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2N)cc1	9186296	PYBYUAZCQHQIIW-GOSISDBHSA-N	468.539	2.002	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1cccs1	9315865	ZQCREWWQVJJQND-UHFFFAOYSA-N	457.961	2.133	0	40	JEAB	
CC(C)(C)NS(=O)(=O)c1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1Cl	9396725	TYDOJUXJMRMHFE-UHFFFAOYSA-N	474.004	2.037	0	40	JEAB	
COc1ccc(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1S(=O)(=O)NC1CC1	9468720	NKKSNBQPMUSUEJ-UHFFFAOYSA-N	475.542	2.440	0	40	JEAB	
Cc1ccnc(SCCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)n1	9518726	XQEBPFKCCFFNDH-UHFFFAOYSA-N	451.556	2.341	0	40	JEAB	
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	9725357	WVMKATMPHIMPCT-UHFFFAOYSA-N	496.589	2.262	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(=O)n(C)c1=O	9981838	UIJBDEKCCPHLMC-UHFFFAOYSA-N	490.895	2.475	0	40	JEAB	
O=CN1CCN(C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1	10283182	ARYJIXKUXJURAL-UHFFFAOYSA-N	456.351	2.489	0	40	JEAB	
C[C@H](OC(=O)CNC(=O)NCc1ccccc1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21	11128754	VJFZYKBDWQZZJA-ZDUSSCGKSA-N	478.427	2.422	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H](c1ccccc1)N1CCOCC1	12741211	JKEUMWAGUYMTBM-CVDCTZTESA-N	493.651	2.211	0	40	JEAB	
CCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1	12771720	BCPRQBGNKJJLAH-UHFFFAOYSA-N	498.487	2.497	0	40	JEAB	
NC(=O)c1nn(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)c2ccccc12	12909761	YYVSLQKUQSTXNP-UHFFFAOYSA-N	481.556	2.429	0	40	JEAB	
C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)n1c(=O)oc2ccccc21	12980316	GMYAMXFMHMKYFX-CYBMUJFWSA-N	467.906	2.481	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	13591011	CIXLUPYDMDOVFM-WVWKGNOCSA-N	478.526	2.342	0	40	JEAB	
COc1ccc(NC(=O)[C@H](OC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)c2ccccc2)cc1	16563398	SCQHPIVURKHZTR-OAQYLSRUSA-N	467.503	2.416	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	18217248	VYNDTHAZHDIEGH-UHFFFAOYSA-N	475.586	2.375	0	40	JEAB	
Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O	21404618	MAJRXKFRGNEAGE-UHFFFAOYSA-N	465.549	2.150	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)CC1	22467573	CCWNODIJIQHVCL-KRWDZBQOSA-N	478.036	2.477	0	40	JEAB	
COc1cc2ncn(CCCC(=O)N3C[C@H](C(=O)N(C)C)Oc4ccccc43)c(=O)c2cc1OC	32848023	IKXDKJMAQHCFMA-JOCHJYFZSA-N	480.521	2.076	0	40	JEAB	
O=C(C[C@H]1C(=O)Nc2nc(N3CCc4ccccc4C3)[nH]c(=O)c21)Nc1ccc2c(c1)OCCO2	35324617	MADZMKASHCAONI-QGZVFWFLSA-N	473.489	2.168	0	40	JEAB	
COC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1	36614607	WCPGUPLDFJTWKF-UHFFFAOYSA-N	457.552	2.107	0	40	JEAB	
COc1cc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(F)c4)c3=O)n2)cc(OC)c1OC	38486754	MUZVTRLMADBOQT-UHFFFAOYSA-N	493.455	2.300	0	40	JEAB	
O=C(Nc1ccc(Cn2ccccc2=O)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1	40134825	GKALIJGNSNTPBQ-UHFFFAOYSA-N	453.520	2.170	0	40	JEAB	
O=C(c1sccc1S(=O)(=O)N1CCCCC1)N1CCN(C(=O)N2CCCCC2)CC1	70010686	QMEGSRVQVRAFIS-UHFFFAOYSA-N	454.618	2.286	0	40	JEAB	
COc1ccc(C(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)cc1S(=O)(=O)NC1CCCC1	70014277	GRQTYWOTGOWZNX-UHFFFAOYSA-N	489.598	2.424	0	40	JEAB	
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)Nc1ccc2c(c1)OCCO2	71328405	ZDAMZJNTBNQKIQ-UHFFFAOYSA-N	477.433	2.202	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	222797346	MPVWXQGSZLDJHS-OAHLLOKOSA-N	498.001	2.287	0	40	JEAB	
COc1cc(C)c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c(C)c1	223882418	FMDSBBBBEJGCNG-UHFFFAOYSA-N	467.613	2.357	0	40	JEAB	
COc1ccccc1OCCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224816035	YUXYLMUSPOTDHN-UHFFFAOYSA-N	464.540	2.208	0	40	JEAB	
C[C@H]1C[C@@H](C)C(=O)C=C[C@@H](C)[C@@H]([C@@H](C)O)OC(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O	253916231	UEIVQYHYALXCBD-FRBIYBSJSA-N	469.619	2.164	0	40	JEAB	biogenic,in-vitro
COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)c(OC)c1	408668575	VCXDIDWOXLHDKK-MRXNPFEDSA-N	468.462	2.274	0	40	JEAB	
COc1ccc(CCn2c(=O)nc(O)c3ccc(-c4c(O)cc(C)oc4=O)nc32)cc1OC	1547211198	XYTLZCJRHJYZQM-UHFFFAOYSA-N	451.435	2.391	0	40	JEAB	biogenic
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)N1CCOCC1)CC2	1549168015	SGIGWRMYQQHFNF-NRFANRHFSA-N	454.571	2.154	0	40	JEAB	
CN(C[C@@H](O)CO)C(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2	2037949477	FTFYAIWSLQNHFB-AREMUKBSSA-N	498.620	2.093	0	40	JEAB	
CCOc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1	1325319	KOPXDTLPUGBGOE-UHFFFAOYSA-N	476.534	2.110	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1	3448626	MAGGIIKLTULWIL-UHFFFAOYSA-N	489.472	2.330	0	40	JEAB	
CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccccc1	3558020	SVFBEFPMEYLKQH-IBGZPJMESA-N	471.491	2.112	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(CCO)C(=S)NCCc3ccc(OC)c(OC)c3)cc2c1	6282519	YDDGZFNHNXQBOM-UHFFFAOYSA-N	471.579	2.465	0	40	JEAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(Cl)cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8769404	KCBQIKCDXRJHOS-LCWAXJCOSA-N	493.292	2.455	0	40	JEAB	biogenic
CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9448491	UYAZHUNULHSOQZ-GBXCKJPGSA-N	469.563	2.372	0	40	JEAB	
O=C(NCCCn1cnc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9477698	KOKZEQJTTDVIRN-UHFFFAOYSA-N	484.578	2.415	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O	9610019	OMIJDPLPFVBXFA-QHCPKHFHSA-N	470.913	2.185	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)c1	12409213	RNPYECOLZAOBEK-KRWDZBQOSA-N	475.505	2.414	0	40	JEAB	
O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	12529013	BBQOMYSSLKOCQY-UHFFFAOYSA-N	457.600	2.407	0	40	JEAB	
Cn1c(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)cc(=O)n(C)c1=O	13607877	VNASFNYIFLYPEW-RUZDIDTESA-N	496.567	2.409	0	40	JEAB	
Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCCN1CCOCC1	13856325	NOVRFUCTKQLVAA-UHFFFAOYSA-N	467.975	2.276	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccccc2F)CC1	16187681	GMOHWMZDSWESDD-UHFFFAOYSA-N	455.939	2.457	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1	16479199	BMDZBNSFVGSUNR-UHFFFAOYSA-N	473.576	2.206	0	40	JEAB	
CC(C)(C)OC(=O)NCCC(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1	18005791	GNUGJLAPCUIYHB-UHFFFAOYSA-N	475.615	2.422	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1	20105291	QDHYGPJRQBLZBL-UHFFFAOYSA-N	467.569	2.128	0	40	JEAB	
COC(=O)c1cn(CC(=O)OCC(=O)N(CCC(N)=O)c2ccc(F)cc2)c2ccccc12	21761525	YRXZEOYPENNHCK-UHFFFAOYSA-N	455.442	2.019	0	40	JEAB	
CCOC(=O)N1CCN([C@H](c2cc(OC)c(OC)c(OC)c2)c2sc3ncnn3c2O)CC1	22609998	BUZMUAOCVHWGTR-MRXNPFEDSA-N	477.543	2.386	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)cc1S(=O)(=O)N1CCCCC1	31604899	GWZCDQZNESAVPI-QGZVFWFLSA-N	472.567	2.252	0	40	JEAB	
CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1nc(CN2CCOCC2)cs1	32722382	WFXJJSCICRFRQG-KSSFIOAISA-N	477.612	2.067	0	40	JEAB	
COc1cc(OC)cc([C@@H](NC(=O)c2cccc(N3CCCS3(=O)=O)c2)c2nccn2C)c1	32882303	FVORHJUHRQGVKH-OAQYLSRUSA-N	470.551	2.497	0	40	JEAB	
Cc1c2c(=O)n(-c3ccc(Cl)cc3)[nH]c2cc(=O)n1CCc1ccc(S(N)(=O)=O)cc1	59707488	IWXYWVRISPYEFX-UHFFFAOYSA-N	458.927	2.332	0	40	JEAB	
CS(=O)(=O)N(c1ccc(NC(=O)c2ccc(Cl)nc2)cc1Br)S(C)(=O)=O	62569324	YVIDDSQGGYSVPE-UHFFFAOYSA-N	482.765	2.475	0	40	JEAB	
O=C1CO[C@H](c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)[C@@H](CO)N1Cc1cccnc1	72321258	SBIZSBXNPCZVIP-FYYLOGMGSA-N	471.510	2.483	0	40	JEAB	biogenic,in-vitro
CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@@H]34)[C@@H]2C1=O	217611686	BHTSHVJHWUBXDJ-VQHAGKBMSA-N	485.587	2.414	0	40	JEAB	
Cn1c(=O)oc2cc(S(=O)(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc21	223030207	PDFLGPBWCYQHHY-QFIPXVFZSA-N	479.514	2.404	0	40	JEAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC	223957146	NDUZTPNVIOHOGZ-IBGZPJMESA-N	478.523	2.452	0	40	JEAB	
O=S(=O)(Cc1ccccc1F)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224388082	DGOIGLOCMKTWPC-UHFFFAOYSA-N	456.561	2.499	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	858388	BWBQYSVGPIZPPU-FNGUVFISSA-N	480.542	2.434	0	40	JEAB	
Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(C)c3cc2c1C	2103110	VQVKSMMUBYVEBQ-KRWDZBQOSA-N	457.483	2.415	0	40	JEAB	biogenic
COCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	2938195	GFDJWFLKLWBZIT-GOSISDBHSA-N	455.374	2.491	0	40	JEAB	
COc1ccc(-n2cnnc2SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	3432121	PZFCBPRXZOFTPN-UHFFFAOYSA-N	474.564	2.272	0	40	JEAB	
O=C(COc1nc2ccccc2nc1N1CCOCC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	8696110	GBOKDVKSGOBQNM-UHFFFAOYSA-N	497.577	2.268	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)[C@H]1Cc2ccccc2S1	8727556	QBFVTHFYMAIINP-JOCHJYFZSA-N	489.619	2.200	0	40	JEAB	
CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12	8870514	KTMLBSZTILEAGY-UHFFFAOYSA-N	468.509	2.134	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)NCCCc3ccccc3)C2)cc1	9340384	MFCZCGQKMSTKKK-NRFANRHFSA-N	487.622	2.351	0	40	JEAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C(N)=O)C1	9347508	FIXBNYVHAKDOTI-UHFFFAOYSA-N	470.507	2.267	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1	9466903	ALVUSMYTOHERQY-FQEVSTJZSA-N	458.515	2.100	0	40	JEAB	
COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)cc1	9518965	XRDHGYUTNOVNLF-KRWDZBQOSA-N	452.559	2.179	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(CNC(C)=O)cc1	9631579	RRNMYPCBGGPFJB-UHFFFAOYSA-N	481.596	2.307	0	40	JEAB	
COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1	9702695	KKNDFOXJJGZLAE-UHFFFAOYSA-N	495.454	2.462	0	40	JEAB	
O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCc1ccc(N2CCCC2=O)cc1	9911250	BOFRKOUINMVHGU-UHFFFAOYSA-N	456.506	2.485	0	40	JEAB	
O=C(CSc1ncccc1C(=O)N1CCN(c2ncccn2)CC1)Nc1ccc2c(c1)OCO2	9953625	QGTIVNHTMSYYKK-UHFFFAOYSA-N	478.534	2.294	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1cccc(C(=O)NC2CC2)c1	11074797	OTZLPBLMSDAMFY-INIZCTEOSA-N	463.538	2.213	0	40	JEAB	
COc1cccc(NC(=O)CSc2nc(-c3cccs3)nc3c2c(=O)n(C)c(=O)n3C)c1	11758312	KRZADLGABKFIML-UHFFFAOYSA-N	469.548	2.495	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1cccnc1	13630066	UVRXULHYAYDLQV-KPLVRAHFSA-N	490.601	2.469	0	40	JEAB	
C[C@H]1Oc2ccc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)cc2NC1=O	14069561	RPMAXKVRQKRGEQ-CYBMUJFWSA-N	454.508	2.206	0	40	JEAB	
CCOc1cc(Br)c(CN(CC)CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1OCC	14249627	MSXYAOQZUOYJRT-OAHLLOKOSA-N	477.421	2.372	0	40	JEAB	
O=C(c1ccc(F)c(F)c1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1	15779813	QEAUOXVVONLGRK-UHFFFAOYSA-N	475.517	2.337	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCN3CCOCC3)C2=S)cc1	19809763	XFNSJLLMEBBBBJ-OAQYLSRUSA-N	486.569	2.497	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(NS(C)(=O)=O)ccc3Cl)CC2)cc1	20107882	OOZFSDUPHKOGPU-UHFFFAOYSA-N	471.988	2.167	0	40	JEAB	
O=C(CN1CCN(Cc2ccccc2F)CC1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	22792060	YDFBOKPEJPITRY-UHFFFAOYSA-N	460.575	2.367	0	40	JEAB	
COc1ccc(C)cc1NC(=O)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1	22809323	HSQPUKGCDBALPV-UHFFFAOYSA-N	467.595	2.486	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)n2CC(C)C)cc1	23079702	FFJSYXAQFUUKBO-MRXNPFEDSA-N	452.602	2.347	0	40	JEAB	
COCCNS(=O)(=O)c1cc(C(=O)NC[C@H](c2cccs2)N2CCCC2)ccc1OC	25383433	LBTUQKXNNOIDBD-QGZVFWFLSA-N	467.613	2.248	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)CCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1	28891553	KTFBXAKPUXURJQ-UHFFFAOYSA-N	470.517	2.499	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NC[C@@H](c1cccs1)N1CCOCC1	32721179	KEJQCYULNWRCMU-KRWDZBQOSA-N	458.005	2.260	0	40	JEAB	
COc1ccc(CN2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)c(OC)c1	36614641	DHNUFPKFQSOJBS-UHFFFAOYSA-N	459.568	2.337	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	57414479	ZPWLDKHYBKXZTH-QHCPKHFHSA-N	466.538	2.307	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)CC1	67673761	UVBREHVJQQSBFJ-UHFFFAOYSA-N	477.489	2.294	0	40	JEAB	
CS(=O)(=O)N1CCC(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)CC1	70634902	UITGSHWFOPFGDA-UHFFFAOYSA-N	495.652	2.220	0	40	JEAB	
O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(O)c1)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(c4cccc(O)c4)C(=O)[C@@H]3[C@H]12	100088192	QFYHQOVFUCVDIL-RMAYXJBTSA-N	456.454	2.071	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1	102836293	NNNVJSOKSVWJDK-IAGOWNOFSA-N	463.556	2.006	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222888769	YVENHMFALRWXGO-INIZCTEOSA-N	451.976	2.312	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225059334	GVBGPAVPZDKXKX-HXUWFJFHSA-N	474.627	2.285	0	40	JEAB	
CCN(CC(=O)N1C[C@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1	260740273	MXYIEYFTKZAQGB-GOSISDBHSA-N	497.367	2.427	0	40	JEAB	
NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)CC1	408600848	CUIBLMXAQNAGEA-UHFFFAOYSA-N	451.932	2.244	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc2c(c1)OCCO2	408702946	KTHHWEZBEPOZPJ-UHFFFAOYSA-N	463.531	2.102	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OCC(=O)O	409228457	AJEAZYQTMZJUTP-MHWRWJLKSA-N	469.450	2.089	0	40	JEAB	
COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1O[C@@H](C)C(=O)O	409236575	SXWICLIETIPVNC-KPENOIPVSA-N	457.414	2.218	0	40	JEAB	
COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C)cc1OCC(N)=O	604405101	WJTLYPRWFRUJCG-QFIPXVFZSA-N	460.490	2.251	0	40	JEAB	biogenic
C=CC(=O)Nc1cccc(C(=O)N2CCC(n3nncc3I)CC2)c1	1645449708	XCAPNRLYDZLNOL-UHFFFAOYSA-N	451.268	2.485	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C3CCCC3)cc2c1	927964	KNNZZMYBUOMMKF-UHFFFAOYSA-N	481.601	2.363	0	40	JEAB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	8891771	QFXPKFAORWIVDZ-HSZRJFAPSA-N	488.541	2.406	0	40	JEAB	
COCCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	9493966	SVTIBLAKLJIJAV-UHFFFAOYSA-N	461.584	2.498	0	40	JEAB	
Cc1cccc(-c2nc(SCC(=O)N3CCCCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)c1	9517496	APWJFGWUQYOJLB-UHFFFAOYSA-N	453.568	2.497	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9713160	KPWBQWYUPNLKMS-UHFFFAOYSA-N	478.592	2.032	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(OC)c(OC)c3)C2=O)cc1	9835974	ATSXTFPLKVKEBO-UXHICEINSA-N	453.455	2.034	0	40	JEAB	
COc1ccc(Cl)cc1N(CC(=O)N1CCN(C=O)CC1)S(=O)(=O)c1ccc(C)cc1	10283352	RKPHUCJKBOVSKQ-UHFFFAOYSA-N	465.959	2.153	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1	12374402	LXGTVHXXQILZHF-DEOSSOPVSA-N	485.606	2.304	0	40	JEAB	
O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)c2ccccc2N1	12997181	UYWFSYQGPSNGNK-QGZVFWFLSA-N	478.368	2.408	0	40	JEAB	
O=C1C[C@@H](Sc2ncccn2)C(=O)N1c1ccc(N2C(=O)C[C@@H](Sc3ncccn3)C2=O)cc1	13370711	YWNSIJZCPHBLAT-HZPDHXFCSA-N	492.542	2.115	0	40	JEAB	
CN(C(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)[C@H]1CCS(=O)(=O)C1	14187530	RBNRDIFJFGSTNO-HNNXBMFYSA-N	474.963	2.217	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCC[C@@H]1c1nnc2ccccn12	14190004	UPXGZIJOUHKHRN-QGZVFWFLSA-N	475.958	2.381	0	40	JEAB	
O=C([C@@H]1CN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)c2ccccc2O1)N1CCOCC1	14239156	AGIMJMVUGGMXJF-FQEVSTJZSA-N	466.469	2.461	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccco2)cc1	15315108	BBGJQUTWEBJOED-UHFFFAOYSA-N	485.518	2.474	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@@]1(C3)C(=O)NC(=O)N(CC(C)C)C1=O	17015400	HKVMJHRWQHANKL-OSPHWJPCSA-N	451.527	2.029	0	40	JEAB	
CC(=O)N1CCc2cc(S(=O)(=O)NC[C@@H](c3cccnc3)S(=O)(=O)c3ccccc3)ccc21	19797328	IPLNQRNXRCYGBP-QHCPKHFHSA-N	485.587	2.484	0	40	JEAB	
COCCN1C(=O)N=C(O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	20566873	MHGSDVVQBUQNGG-GJZUVCINSA-N	492.532	2.214	0	40	JEAB	
O=C(Cn1c(S)nc2ncccc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1	20618267	UBUYSODLKCVMAZ-UHFFFAOYSA-N	473.002	2.062	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)c1	22088660	RRBZNLXPDMNJMJ-UHFFFAOYSA-N	469.567	2.192	0	40	JEAB	
O=C(NCc1nnc2ccccn12)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1	22506786	DECSPTCRGWZFRZ-LBPRGKRZSA-N	484.401	2.270	0	40	JEAB	
NS(=O)(=O)c1ccc(-c2ccc(/C=c3/sc4nc(Cc5ccccc5)nn4c3=O)o2)cc1	28166549	SSSPGZVARDGPHM-CPNJWEJPSA-N	464.528	2.197	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1	32740867	SYEKSCIRHOSTCV-UHFFFAOYSA-N	451.589	2.308	0	40	JEAB	
Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1	32809424	NDGLUIVYRNJPAS-UHFFFAOYSA-N	490.674	2.480	0	40	JEAB	
C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc(-n2cncn2)cc1	32863115	VEWUNDCVWWANGF-OAHLLOKOSA-N	476.509	2.323	0	40	JEAB	
CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1	32954686	KXQDFFITULLHMB-XMMPIXPASA-N	453.539	2.388	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1	33939902	XVGYFQOOQADLIK-XFIUKIKNSA-N	498.580	2.090	0	40	JEAB	
Cc1ccc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1S(=O)(=O)NCc1ccccc1	35334317	BTNNZQJJYUWHFQ-UHFFFAOYSA-N	498.649	2.244	0	40	JEAB	
COc1ccc2[nH]cc(CCNC(=O)C(=O)Nc3cccc(N4CCCS4(=O)=O)c3)c2c1	36358244	IWZYWUCSRLMZNJ-UHFFFAOYSA-N	456.524	2.014	0	40	JEAB	
COc1ccc(CCNC(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)cc1	49362882	DIEAXLCKPYOBPK-HNNXBMFYSA-N	451.574	2.298	0	40	JEAB	
COc1ccc(S(=O)(=O)n2cc(-c3cnn(S(=O)(=O)c4ccc(OC)cc4)c3)cn2)cc1	49600872	XUOMQPCDAVBWLW-UHFFFAOYSA-N	474.520	2.238	0	40	JEAB	
CC(C)Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(=O)n(CC(=O)NC(C)(C)C)nc12	64581230	FFCLIJJUYBYHBX-UHFFFAOYSA-N	496.612	2.444	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1	67205188	PPIYKFLOJHIHGV-IBGZPJMESA-N	456.934	2.123	0	40	JEAB	
CNC(=O)CN1CC2(CCN(Cc3ccc(C)s3)CC2)COc2ccccc2S1(=O)=O	96037195	XBPZYEWTKPXFQZ-UHFFFAOYSA-N	463.625	2.468	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)c1	96585742	ZHZMTLYZIYKJMI-QGOAFFKASA-N	459.549	2.403	0	40	JEAB	
CCN1C(=O)[C@@H](NC(=O)C(=O)N2CCN(c3ccccc3)CC2)c2cc(Br)ccc21	101453063	XDXAZHXMMMQCFX-IBGZPJMESA-N	471.355	2.322	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)cc1S(=O)(=O)N1CCOCC1	102179442	YWIQJOCSPCZLQG-BZSNNMDCSA-N	450.557	2.324	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223029950	SMTQZRPFXBQYFG-NRFANRHFSA-N	461.584	2.323	0	40	JEAB	
CC(C)CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	223185046	NFDAOVQFSAQBSZ-QFIPXVFZSA-N	477.602	2.429	0	40	JEAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(N2CCOCC2)cc1	224308149	ZBVVLVKJPVBMMG-UHFFFAOYSA-N	459.568	2.117	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1OC	226036967	RFHCXWYKCHFSPL-UHFFFAOYSA-N	491.595	2.018	0	40	JEAB	
CC(=O)N[C@H]1CC2(CCN(Cc3cc(C(C)(C)C)ccc3OCC(=O)O)CC2)OC[C@]1(C)O	257303069	SFQYKSPRTYEVIW-URXFXBBRSA-N	462.587	2.458	0	40	JEAB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1	2653556	CJWOKJNIYATRED-CQSZACIVSA-N	472.523	2.098	0	40	JEAB	
O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)N[C@@H]1CCS(=O)(=O)C1	8719248	DDKRSVIJDZLCCC-MRXNPFEDSA-N	484.047	2.302	0	40	JEAB	
CN(c1ccc(C(=O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)cc1)S(C)(=O)=O	8728012	GDQAOCUBUFDVSC-HXUWFJFHSA-N	451.451	2.011	0	40	JEAB	
O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1	8848858	BDSOZRGBZKFGSU-UHFFFAOYSA-N	463.513	2.177	0	40	JEAB	
C[C@H](OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)N1CCc2ccccc21	9093325	HDRFCOIXPBCBKB-INIZCTEOSA-N	484.578	2.277	0	40	JEAB	
O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	9127183	VNQTVBOKKPKXGQ-RTBURBONSA-N	476.624	2.432	0	40	JEAB	
O=C(N[C@@H](C(=O)O)c1ccc(O)cc1)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O	9332133	QSBFLXGGQNUKMX-LEWJYISDSA-N	459.458	2.121	0	40	JEAB	biogenic
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)NCc1ccccc1OC	9761917	VDKWJYKVMIFOIY-UHFFFAOYSA-N	455.442	2.252	0	40	JEAB	
CS(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1	9768037	IWCKUTMNRIDLDU-UHFFFAOYSA-N	458.945	2.017	0	40	JEAB	
CCN(CC)C(=O)CSc1nnc(S[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)n1N	12478659	QGQOSFXEWONQJI-MRXNPFEDSA-N	452.581	2.204	0	40	JEAB	
O=C(NCc1cn2ccccc2n1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl	12532453	JDAGZLWSMZXUCR-UHFFFAOYSA-N	489.985	2.209	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc1	12610388	PYFMZISQJCAELP-UHFFFAOYSA-N	490.529	2.376	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O	12799141	LOIGOYFVEHFZPC-XMMPIXPASA-N	486.569	2.045	0	40	JEAB	
C[C@]1(c2ccco2)NC(=O)N(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1=O	12936739	XINJPOIZJTYEAS-HSZRJFAPSA-N	482.928	2.026	0	40	JEAB	
O=C(NCc1cn2ccccc2n1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1	14083759	RBSZMXZSUKTKFL-UHFFFAOYSA-N	464.503	2.472	0	40	JEAB	
CCCCc1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	15958910	NLCRWQGQENCJHE-ZHBILRMLSA-N	480.952	2.483	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc(O)c4ccccc4n3)CC2)cc1	18203818	DPHVPJREZKXPGG-UHFFFAOYSA-N	458.565	2.269	0	40	JEAB	
O=C1NCCC[C@@H]2c3c(cc(Br)c(O)c3Br)O[C@@]12N1CCOCC1	19858017	BGQRLZNCFLCUPZ-JDNHERCYSA-N	462.138	2.332	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1S(=O)(=O)N(C)C	23020020	ZZPHFDZMOHILRE-CQSZACIVSA-N	451.570	2.498	0	40	JEAB	
O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	23866415	LVTLBONWKBIVDE-QFIPXVFZSA-N	473.570	2.258	0	40	JEAB	
CS(=O)(=O)N1CCN(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)CC1	28079008	CQEQTLSJYKVHFU-UHFFFAOYSA-N	458.609	2.475	0	40	JEAB	
O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1sccc1S(=O)(=O)N1CCCC1	32901249	SWAMJUXRQBLGBZ-GOSISDBHSA-N	464.565	2.290	0	40	JEAB	
CCOc1ccccc1Oc1ccc(CNC(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)cn1	62606832	MAJCEJBRVGFRJR-UHFFFAOYSA-N	477.521	2.487	0	40	JEAB	
COc1cc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc(OC)c1OC	67197204	AURXVZANPZHAEJ-UHFFFAOYSA-N	465.462	2.469	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1	67286105	GBADZTKPPZLEFY-NRFANRHFSA-N	457.481	2.353	0	40	JEAB	
COc1cc([C@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O	100377603	BMLIIPOXVWESJG-XFZNKDDRSA-N	482.441	2.405	0	40	JEAB	in-man
CCOc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccccc4C(=O)OC)C(=O)[C@H]3[C@H]12	101409237	AVZOQSCUPCBJHB-JTDSTZFVSA-N	480.498	2.350	0	40	JEAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)C2=O)cc1	105007853	VRTHBOOJIVPHJB-AHXUTOBNSA-N	485.562	2.413	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	169678356	KTTHAKJMLPSJHY-ZTYPPFRNSA-N	471.560	2.170	0	40	JEAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222827176	MZZDHHOFHGQFOA-FQEVSTJZSA-N	487.578	2.172	0	40	JEAB	
C[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223884168	GUHACHSBIXGMQX-MRXNPFEDSA-N	496.607	2.285	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	224066793	RADJBOFTKMGOIL-LJQANCHMSA-N	475.611	2.366	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225423290	GNONHKJLWUWBJM-CQSZACIVSA-N	485.965	2.417	0	40	JEAB	
C[C@@]1(O)CCN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C[C@H]1n1cnc2c(N)ncnc21	257251039	JPDJIOVXPDWMOK-CJFMBICVSA-N	479.585	2.111	0	40	JEAB	
CN1CC2(CCN(C(=O)CCC(F)(F)F)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	643574206	JBPTXHXOWMIEFK-ZWKOTPCHSA-N	472.504	2.143	0	40	JEAB	
Cn1nc(C(=O)N2C[C@H](CC(N)=O)[C@H](OC(=O)c3ccccc3)C2)cc1-c1ccc(F)cc1	643586893	IORRZBVSVZJRHJ-LAUBAEHRSA-N	450.470	2.399	0	40	JEAB	
Cc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)n1	1222983	HOGNSLDSEYUZBU-UHFFFAOYSA-N	468.514	2.055	0	40	JEAB	
O=C1c2ccccc2C(=O)N1CCn1c(=O)ccn(-c2ncc(C(F)(F)F)cc2Cl)c1=O	1393288	CCTONVJDTAYTTM-UHFFFAOYSA-N	464.787	2.363	0	40	JEAB	
Cn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3	2376195	YDQDESMXVRMFLD-UHFFFAOYSA-N	464.594	2.252	0	40	JEAB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(N)=O)C1	3007302	PVJQWWCQCRZVCE-UHFFFAOYSA-N	490.607	2.179	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nncn1-c1ccccc1	9545368	MXQBHPUBSYNOBH-UHFFFAOYSA-N	473.580	2.327	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)n2CC	9683482	FQGBEKZLKDRAAJ-UHFFFAOYSA-N	465.558	2.186	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1	9708494	HGZIZQUMYCDKBF-UHFFFAOYSA-N	466.581	2.206	0	40	JEAB	
O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1	9833985	RWQKZEQTPHLQKD-OAQYLSRUSA-N	471.579	2.128	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccc(OC)cc1OC	10433673	BNGAGXQYLMHZDI-HXUWFJFHSA-N	478.498	2.488	0	40	JEAB	
COCCn1c(N)c(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(=O)[nH]c1=O	11974926	FJXRLFAYPYCOCE-UHFFFAOYSA-N	469.548	2.412	0	40	JEAB	
CCCCn1nc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c2ccccc2c1=O	12781402	LWGHGAQQDBNQFG-QFIPXVFZSA-N	476.533	2.321	0	40	JEAB	
Cn1c(CCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc2ccccc2c1=O	12939203	QXIIPDUSSFABHA-UHFFFAOYSA-N	462.506	2.472	0	40	JEAB	
CN(C(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1ccccc1	13113367	QQEIRDTWNJJWSA-UHFFFAOYSA-N	452.374	2.418	0	40	JEAB	
Cc1cc(=O)oc2c(C)c(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)ccc12	13609611	IMSUJZPLLYXTGR-QFIPXVFZSA-N	478.501	2.299	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)C(=O)NC(C)C	13629780	ADXIJZIWTKMFDM-UZLBHIALSA-N	453.605	2.151	0	40	JEAB	
Cn1nc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c2ccccc2c1=O	14021184	WMCRRFSRJVUPLV-UHFFFAOYSA-N	476.924	2.095	0	40	JEAB	
O=S(=O)(CCC1=Nc2ccc(S(=O)(=O)N3CCCCC3)cc2S(=O)(=O)N1)c1ccccc1	15682394	SDXPQGUMZKSVRX-UHFFFAOYSA-N	497.620	2.047	0	40	JEAB	
O=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)N1CCN(c2ncccn2)CC1	16848369	DHFTXGCDDGUCEB-UHFFFAOYSA-N	458.569	2.015	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1nc2ccccc2[nH]1	17304411	FFOBCJXWUWKIHK-UHFFFAOYSA-N	455.496	2.284	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]c2c1	20616751	ILPZLJZRDIPAQE-UHFFFAOYSA-N	497.548	2.413	0	40	JEAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)cc1C	28210115	SVWHGTNGHKFOPF-FQEVSTJZSA-N	457.552	2.032	0	40	JEAB	
CCCn1c(N2CCN(C(=O)COc3ccccc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28555986	ZXDNQGNYFDFXPF-UHFFFAOYSA-N	464.522	2.305	0	40	JEAB	
CSc1ccccc1NC(=O)CN(C)C(=O)CCNS(=O)(=O)c1ccc(C(C)=O)cc1	31547155	UACRROWNDMBJOW-UHFFFAOYSA-N	463.581	2.377	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)Oc2ccc(Cl)cc21	38831894	GUPXWDKHXJEMLJ-NRFANRHFSA-N	479.986	2.016	0	40	JEAB	
CN1C(=O)N(CC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)C(=O)C12CCCCC2	48275972	CGPZILIJYMDFRP-UHFFFAOYSA-N	470.526	2.189	0	40	JEAB	
Cc1ccc(-n2cnnc2SCC(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)cc1Cl	58407029	LSOXNUIJSZFOOQ-SFHVURJKSA-N	463.007	2.262	0	40	JEAB	
Cc1nc(-c2ccc3ccccc3c2)n(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)n1	62588332	SEKSDWNOLXFSTH-OALUTQOASA-N	484.626	2.336	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]4[C@@H]3C2=O)cc1OC	101363830	ZTKUTOGHUQFHBD-JTDSTZFVSA-N	468.487	2.190	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223981744	BMHQWLRIRIZBSJ-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
CCCN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](/C=C\COc3ccccc3C1)C2	253405414	SGUPPTOZKPJDLL-WGTHZCDXSA-N	468.642	2.476	0	40	JEAB	
CCOC(=O)[C@]12C[C@H]3[C@H](O[C@H]1CCN(C(=O)COCC(=O)O)C2)c1cc(OC)ccc1OC3(C)C	257275676	NQLCQMTXPUXPGS-VMYZETSKSA-N	491.537	2.195	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)Cn3ccc(C(F)(F)F)n3)CC[C@@H]2Oc2ccccc2)CC1	257339628	ZCOALLSSOWNXQK-ICSRJNTNSA-N	493.530	2.362	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(F)cc1	408597575	ZKCXVCCGEXOMDG-UHFFFAOYSA-N	463.531	2.062	0	40	JEAB	
Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1C	408614284	AMLAGXYUCIMDQJ-HXUWFJFHSA-N	464.566	2.357	0	40	JEAB	
CCOc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(C)(=O)=O	408622020	AANIKNMWYTXPHR-UHFFFAOYSA-N	464.496	2.063	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)c1	409146858	UECFXGFKQOQXQK-UHFFFAOYSA-N	467.975	2.472	0	40	JEAB	
O=C(CCCNC(=O)NC1CCCCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	644489172	XXLAECVCOXIHNO-UHFFFAOYSA-N	452.577	2.058	0	40	JEAB	
Cc1c(Cl)cccc1C(=O)N1CCC2(CC1)O[C@@H](C(=O)N1CCOCC1)Cn1ccnc12	2055794325	JAIMSJMIGGBWHM-LJQANCHMSA-N	458.946	2.234	0	40	JEAB	
O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2	2664281	APQKKPFEESGEDW-INIZCTEOSA-N	466.899	2.404	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)OCN1C(=O)c2ccccc2C1=O	8824347	VHSYTAWIBUJEOL-MRXNPFEDSA-N	466.512	2.023	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O	8876585	FQTVPJKLLODOEF-YWMUFLPLSA-N	452.511	2.382	0	40	JEAB	biogenic
COc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1	9009749	IBWPATRJADTOKS-QGZVFWFLSA-N	489.532	2.437	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CN2C(=O)C(=O)c3cc(Br)ccc32)CC1	9096341	XQHZYWDQURATTN-UHFFFAOYSA-N	458.312	2.336	0	40	JEAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(OC)cc1	9331233	MSUUZQLBWVXTMU-ZPBCLNFZSA-N	454.504	2.026	0	40	JEAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)Nc1ccccc1	9507446	QQQRWUNTJASFIR-UHFFFAOYSA-N	460.537	2.488	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCCc3ccccc3)CC2)cc1	9612949	MGAYMNOBJDKHQD-UHFFFAOYSA-N	457.596	2.357	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1	11758268	KBUCSGGYVZEKMX-UHFFFAOYSA-N	483.506	2.035	0	40	JEAB	
COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1	11904665	WFMBVEMRFAHWKE-UHFFFAOYSA-N	472.928	2.302	0	40	JEAB	
Nc1c(N(C[C@@H]2CCCO2)C(=O)COc2ccc3c(c2)CCC3)c(=O)[nH]c(=O)n1Cc1ccccc1	13016419	OIWQRYCJKCILPC-QFIPXVFZSA-N	490.560	2.247	0	40	JEAB	
O=C(N[C@@H]1CCN(Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13101726	LTFFTXDINVKMPE-OAQYLSRUSA-N	485.606	2.249	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N1CCc2ccccc2C1	13684527	ACVAOPSUJBVLRW-UHFFFAOYSA-N	464.565	2.145	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1c(=O)cnc2ccccc21	14374769	ONUAFSUHFJFVML-UHFFFAOYSA-N	456.524	2.218	0	40	JEAB	
C[C@@H](C(=O)NCc1ccccc1-n1ccnc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	20457051	GCENNTYDYCMLGQ-INIZCTEOSA-N	456.524	2.114	0	40	JEAB	
CC(=O)c1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1	21558762	AKFVCWBMZRMAIK-KOSHJBKYSA-N	454.479	2.257	0	40	JEAB	
O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc(F)cc1F	22909009	PQDVZCFLHWUWSK-UHFFFAOYSA-N	464.538	2.463	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)cc2)C[C@@H](C)O1	23136900	LVMPCLAUFYTCCL-CALCHBBNSA-N	475.567	2.204	0	40	JEAB	
Cc1cc(OCC(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)no1	23299034	BYZVGENMIDZOEB-UHFFFAOYSA-N	461.478	2.076	0	40	JEAB	
CCNS(=O)(=O)c1ccc(C)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c1	23641354	RGEWRPFNIVKOBC-UHFFFAOYSA-N	477.930	2.323	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)NC[C@@H](c3cccs3)N3CCOCC3)C(=O)[C@H]2C)cc1	29844661	VMLOGRIDSYKUBN-MJGOQNOKSA-N	456.568	2.403	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(N2CCCC2=O)cc1	35362458	HDWMJOBGUNFJOP-UHFFFAOYSA-N	467.591	2.491	0	40	JEAB	
C[C@H](O)[C@@H](NC(=O)c1cc(Cl)ccc1F)C(=O)OCC(=O)NCc1cccc(Cl)c1	48340130	GAKJPVOCYJVKOE-BBATYDOGSA-N	457.285	2.471	0	40	JEAB	
O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)NCCc1cccs1	58160435	HTWUCVBQRHHQQS-UHFFFAOYSA-N	457.987	2.428	0	40	JEAB	
COc1ccc(N2Cc3nn(CC(=O)N4CCN(c5ccc(Cl)cc5)CC4)c(=O)n3C2=O)cc1	66091308	RPZCWJVGCRLMBX-UHFFFAOYSA-N	482.928	2.044	0	40	JEAB	
COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)c2C)c1	67322534	TYVZJJDPUKWFBC-UHFFFAOYSA-N	453.455	2.266	0	40	JEAB	
Cc1ccccc1NC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12	105543360	YZSUYGXAYDUKNI-OZXDOTDOSA-N	485.569	2.367	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@@H]34)[C@@H]2C1=O	217631768	ULMQOLXBKPUMKD-WNBKICCUSA-N	462.574	2.444	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222966740	VYDAXPNCYUEMCJ-AWEZNQCLSA-N	471.501	2.423	0	40	JEAB	
CCCSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)s1	223324514	IXOWGLIDOIVXHF-UHFFFAOYSA-N	455.631	2.370	0	40	JEAB	
CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1	223941650	ZFKONYIGYHALBO-UHFFFAOYSA-N	487.629	2.498	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	224678399	LNNQEFMMWFFQGX-GOSISDBHSA-N	489.594	2.426	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1OC	225059994	VVCMZNGUTDQLEX-LBPRGKRZSA-N	465.553	2.410	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225389287	PZRFHEDIZGOECM-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225400480	OWVFGKQIXYJCQC-OAHLLOKOSA-N	484.981	2.255	0	40	JEAB	
O=C1CCCN1CCCOc1ccc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)cc1	257286165	PKOCLRCNGDYMGJ-SVBPBHIXSA-N	478.637	2.445	0	40	JEAB	
COc1ccc(OC)c(N([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1	260895153	IRONLVHUTOQIRQ-MRXNPFEDSA-N	463.556	2.334	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)NCCCN1CCOCC1	408601364	GAAHSPYDHYZGHS-UHFFFAOYSA-N	467.975	2.358	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc1	408654104	JNAKFAFFBUUSPV-LJQANCHMSA-N	481.505	2.319	0	40	JEAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c1C	409323402	NZJLDYGFZYMVBK-UHFFFAOYSA-N	465.597	2.493	0	40	JEAB	
Cc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1C(=O)C(Cl)(Cl)Cl	575424481	ANNNYSXMNQKYIZ-UWVGGRQHSA-N	469.195	2.279	0	40	JEAB	
Cc1cc(C)nc(NCCC(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)n1	643589014	LSKCMILWQLCQGD-UHFFFAOYSA-N	490.564	3.076	0	40	JEAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCN2CC(=O)Nc3cc(-c4ccccc4)ccc3OC[C@@H]2C1	1772594534	JLMMOMZZMSEBMB-NRFANRHFSA-N	495.605	2.410	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	1332959	CMXKTDQMVXYCCY-UHFFFAOYSA-N	479.624	2.172	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1	2316687	FUHQRYNGFBVXPM-UHFFFAOYSA-N	461.306	2.065	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1	3401316	SSIRHNKZCGPBCU-NRFANRHFSA-N	473.551	2.003	0	40	JEAB	
CCOC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C	5542192	SWOVJOSFBUHPNM-RBUKOAKNSA-N	463.575	2.333	0	40	JEAB	
CCCOc1ccc(CN(CCC)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OCC	8746258	WXDUPPFYACCTOK-UHFFFAOYSA-N	471.558	2.060	0	40	JEAB	
COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N3CCOCC3)c1)CC2	9353119	VOFPQKYSOHLXFL-UHFFFAOYSA-N	489.594	2.030	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc2c(c1)OCO2	9514439	RTSFGTFVBSAGFW-UHFFFAOYSA-N	459.480	2.137	0	40	JEAB	
CC(=O)Nc1nc(SCC(=O)Nc2nc(C)cs2)[nH]c(=O)c1NC(=O)c1ccccc1	9518255	FKLYMNNBTZANMF-UHFFFAOYSA-N	458.525	2.476	0	40	JEAB	
O=C(COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1	9631067	WWFFNVGJSHGKFW-CXAGYDPISA-N	459.854	2.168	0	40	JEAB	
CCn1c(=O)c(C)nc2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc21	9783239	KLUGPIMFHSCKTH-UHFFFAOYSA-N	472.542	2.401	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1	12029984	HJXYKMOOKYUCAA-MRXNPFEDSA-N	451.522	2.076	0	40	JEAB	
CCC[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12630654	YVRRGRHFOVEFJO-OALUTQOASA-N	461.540	2.193	0	40	JEAB	
O=C(O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	12797048	BDBRVQCRJGKSBO-NQIIRXRSSA-N	487.509	2.214	0	40	JEAB	
COc1cc(C(=O)O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)ccc1OCc1ccccc1	14244552	IUNAYLSSMVOOBS-QFBILLFUSA-N	461.536	2.465	0	40	JEAB	
Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NCCCN1CCOCC1	19943642	CIBQHAAVABVXGH-UHFFFAOYSA-N	465.547	2.152	0	40	JEAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OC	20035710	NJSOZRHYXQEBIJ-UHFFFAOYSA-N	490.563	2.442	0	40	JEAB	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C1	20493508	MAOVPYJHCQQIRH-LJQANCHMSA-N	458.584	2.116	0	40	JEAB	
CCNC(=O)COc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(OC)cc2)cc1	23136607	UPZHBMPCXDRSNL-UHFFFAOYSA-N	463.556	2.250	0	40	JEAB	
Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc(-n2cccn2)n1	23144450	QEJAANAYXSXVFN-UHFFFAOYSA-N	468.461	2.380	0	40	JEAB	
CCc1ccc(N2C(=O)CN(CCc3ccc(OC)c(OC)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	31773690	LERITMZZWXVJGZ-LEWJYISDSA-N	458.580	2.323	0	40	JEAB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(N)=O	33655071	UFJDYPRBONCGDN-YVLHZVERSA-N	483.477	2.150	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@]3(C)[C@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	35053039	RZCQDIMGPYXRJS-JULDWSAASA-N	486.571	2.393	0	40	JEAB	
C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(OCCC(N)=O)c1	40158076	VCNNRJNOXLBZQY-DEOSSOPVSA-N	450.495	2.268	0	40	JEAB	
Cn1cc(C(=O)NC2CCCC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1	49400525	MOLTVIMGARAVAY-UHFFFAOYSA-N	451.980	2.257	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)Cn1nc(S(=O)(=O)c2cccc(F)c2)ccc1=O	64943671	BBNICYFFNULTAB-UHFFFAOYSA-N	459.455	2.031	0	40	JEAB	
CCOC(=O)C1CCN(c2ncc(S(=O)(=O)c3cc(Cl)ccc3OC)c(N)n2)CC1	67336243	KAUQUYRZALOQHQ-UHFFFAOYSA-N	454.936	2.333	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCCSc1ncn[nH]1	222820875	PIJCYOLJKXFLGE-UHFFFAOYSA-N	493.998	2.497	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223188307	SJUCFVROPCUFDU-SFHVURJKSA-N	477.970	2.428	0	40	JEAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224093123	RWWWQAHDJOUSBB-QGZVFWFLSA-N	457.552	2.021	0	40	JEAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224500116	LKSLQOBZNORLRJ-SFHVURJKSA-N	471.579	2.063	0	40	JEAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cnccn2)CC(=O)N1	643559248	SGUDSDVYJJSVGB-IBGZPJMESA-N	473.961	2.316	0	40	JEAB	
COc1cccc(C(=O)N2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c1	1549168172	UIECNVOCGRTMRY-HSZRJFAPSA-N	477.561	2.397	0	40	JEAB	
CCOC(=O)Cc1csc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	8882046	JYCLLYIXQYQNFQ-UHFFFAOYSA-N	485.609	2.000	0	40	JEAB	
COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)c1	9095622	NJSBGSJUWUJYPW-INIZCTEOSA-N	473.551	2.480	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)C2=O	9466080	MHRNATAKMCTMAK-UHFFFAOYSA-N	499.475	2.185	0	40	JEAB	
Cn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nnc1C(F)(F)F	9508352	CTVWNRATVGIKIW-UHFFFAOYSA-N	499.924	2.239	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)cc1OC	9516019	WEBCNHGDNCBMDC-HSZRJFAPSA-N	455.467	2.271	0	40	JEAB	
O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1cccnc1	9715299	XUSPFKOADDVCAG-SFHVURJKSA-N	464.975	2.101	0	40	JEAB	
COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1OC	9716016	DWVZCIOPLVQKOY-UHFFFAOYSA-N	467.434	2.444	0	40	JEAB	
CCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc3sc4ccccc4n13)n2CCOC	9956308	QSAKYRHHHKDRMC-UHFFFAOYSA-N	471.568	2.492	0	40	JEAB	
O=C(CSc1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	10024980	POWQXPBSTZTRGW-UHFFFAOYSA-N	450.538	2.210	0	40	JEAB	
O=C(COC(=O)c1cnn2cccnc12)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12739639	SSEXNALKQWIGAL-UHFFFAOYSA-N	477.930	2.353	0	40	JEAB	
CCOC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1	12793485	XHBAYSPYCPVGDJ-UHFFFAOYSA-N	477.505	2.407	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)C1	13128058	APCWJBUHZIGLSX-NHCUHLMSSA-N	464.610	2.147	0	40	JEAB	
CC[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503328	PZEMWQKFYKQWSI-IRLDBZIGSA-N	473.595	2.068	0	40	JEAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	15931952	UDQNRQVVNLZVCT-UHFFFAOYSA-N	480.468	2.018	0	40	JEAB	
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)C1	20038629	XGWAQWNHUXTADJ-OAHLLOKOSA-N	484.575	2.083	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20061445	UEJOAOOPBYYXCV-UHFFFAOYSA-N	471.579	2.466	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(C)(=O)=O)cc1	20109165	MOXKNAMTXVAEDD-HNNXBMFYSA-N	499.611	2.184	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NC1CCN(C(=O)c2ccoc2)CC1	25520024	ZHRCWVPWYZMONX-UHFFFAOYSA-N	459.568	2.248	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1	36593852	GLNBXKQYDHFXNL-PMACEKPBSA-N	450.944	2.242	0	40	JEAB	
COc1cc(NC(=O)COC(=O)[C@@H](NC(=O)c2cc(Cl)ccc2F)[C@H](C)O)cc(OC)c1	48302639	STCOSRVUJUAMFI-WLRWDXFRSA-N	468.865	2.157	0	40	JEAB	
COc1cc2ncn(CCCC(=O)N[C@@H]3CC(=O)N(c4ccccc4)C3)c(=O)c2cc1OC	58003249	OCUBECMKCKMWGL-MRXNPFEDSA-N	450.495	2.116	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCc4sccc4C3)c2)C1	58105038	WWRXWAHVVZLPOA-SFHVURJKSA-N	461.609	2.483	0	40	JEAB	
CCOc1cc([C@H]2NC(=O)NC(CN3CCN(c4ccccc4OC)CC3)=C2C(=O)OC)ccc1O	67285717	SKVFGLGGOYHTIV-XMMPIXPASA-N	496.564	2.403	0	40	JEAB	
CCOC(=O)[C@@H]1CSCCN1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1	95948765	GQNLEFVFIMLHFB-SFHVURJKSA-N	469.629	2.089	0	40	JEAB	
CCC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)NC(C)C)ccc3OC)ccc21	223308500	UNSMBZBDOIVAKD-UHFFFAOYSA-N	481.596	2.482	0	40	JEAB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(OC)cc3OC)CC2=O)cc1	408651269	CYNDMNFSRSULBK-MRXNPFEDSA-N	470.478	2.415	0	40	JEAB	
O=C(NCCCc1nnc2ccccn12)C1CCC(C(=O)NCCCc2nnc3ccccn23)CC1	503690659	QTKSTAAHJAFBBI-UHFFFAOYSA-N	488.596	2.376	0	40	JEAB	
CN1CC2(CCN(C(=O)CC3CCCC3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	643574168	GUKXDSDWMGUOJQ-FCHUYYIVSA-N	458.599	2.381	0	40	JEAB	
CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc(Cl)cc1	2630620	IKSFPDAVTPJLFM-NRFANRHFSA-N	494.013	2.432	0	40	JEAB	
CCOC(=O)[C@](NNS(=O)(=O)c1ccc(C)cc1)(NC(=O)c1ccccc1)C(F)(F)F	3103156	QJYWBLNSHWHECQ-GOSISDBHSA-N	459.446	2.030	0	40	JEAB	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCc1ccc(Cl)cc1	9112449	ZQOLWWMKAMDGRN-SFHVURJKSA-N	493.434	2.434	0	40	JEAB	
CCn1cc(C(=O)NCc2ccncc2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21	9421850	MXPDXJLUJOIXNZ-UHFFFAOYSA-N	451.502	2.154	0	40	JEAB	
COc1ccc(C(C)=O)cc1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9487103	PQZBKVXMVLLGKM-UHFFFAOYSA-N	456.564	2.462	0	40	JEAB	
CCN1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)C(=O)C1=O	9599716	WHJPYNHEOMIAAM-QGZVFWFLSA-N	470.551	2.134	0	40	JEAB	
CCOc1ccc(NC(=O)CSc2nnnn2C2CC2)cc1S(=O)(=O)N1CCCCC1	9728221	JVPPUYQEHONBNN-UHFFFAOYSA-N	466.589	2.312	0	40	JEAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1	10314166	FRIWQVJUGXGTDH-UHFFFAOYSA-N	480.612	2.253	0	40	JEAB	
CCOCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(c4cnccn4)CC3)nc12	12549024	ZVVGYEXTLJCHPK-UHFFFAOYSA-N	480.598	2.176	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(=S)N1CCCC1	12869481	MHPLDEDIWPAXDN-UHFFFAOYSA-N	473.642	2.159	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2)cc1F	14067733	QFCBEVYOSPHCHB-FQEVSTJZSA-N	491.585	2.250	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1	14135539	CTZXTJHSMNPKBH-FQEVSTJZSA-N	473.551	2.448	0	40	JEAB	
CCCCn1c(N)c(N(C(=O)CSc2nnc(-c3ccco3)n2C)C2CCCC2)c(=O)[nH]c1=O	14240961	WGBOCDXYSGIMAL-UHFFFAOYSA-N	487.586	2.375	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)[C@H]1CCS(=O)(=O)C1	14244129	HYTKKUOWDCVUQG-YJBOKZPZSA-N	490.578	2.196	0	40	JEAB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cc1	15689843	RMMYEWNBMGCAQN-UHFFFAOYSA-N	457.552	2.425	0	40	JEAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)ccc12	15956202	LHHPERHKQLMHSR-XMMPIXPASA-N	480.517	2.413	0	40	JEAB	biogenic
COc1ccc(CCN2C(=O)[C@@H]3[C@H]4CCCN4[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	16022226	QMQYCPZNPNJDTN-AHQSTGFLSA-N	479.508	2.312	0	40	JEAB	
CCCCc1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	16025554	VUIIPJCPWZTCIA-JXPGZLFOSA-N	474.561	2.446	0	40	JEAB	biogenic
O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)Nc1ccc2c(c1)OCCO2	17170300	MQYLOTPQXNPORM-UHFFFAOYSA-N	462.437	2.156	0	40	JEAB	
O=C(NC1CC1)c1cc(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)nc2ccccc12	17276006	QKWNLXKUDCXJLS-INIZCTEOSA-N	459.593	2.397	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	19529516	DEMOEFKEPNYAHE-UWHHFBIGSA-N	468.506	2.484	0	40	JEAB	
CCOC(=O)[C@@](NC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)(OCC)C(F)(F)F	19707726	JWMCPMIAPFMLDT-LJQANCHMSA-N	461.437	2.101	0	40	JEAB	
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1	19867486	YBAJKUJZMSUMFF-UHFFFAOYSA-N	495.608	2.439	0	40	JEAB	
CC(C)C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](CC(C)C)C(=O)O)C(=O)O	21963841	BCLUOJUKQLNQCT-NXEZZACHSA-N	466.375	2.123	0	40	JEAB	
CN1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)CC1	22934964	QYECXPMTOJJDHZ-UHFFFAOYSA-N	457.040	2.272	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	25165684	XJJMIUIMDNHBQO-UHFFFAOYSA-N	475.567	2.111	0	40	JEAB	
O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	32674321	LPDSNQDUDQVPHC-HXUWFJFHSA-N	453.580	2.130	0	40	JEAB	
O=C(c1ccccc1O)N1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)CC1	32913583	WJJLBHDJOGTOEN-HNNXBMFYSA-N	472.339	2.492	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c3s2)C1	33141187	PTBPPSADKRRIAL-CYBMUJFWSA-N	474.974	2.498	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C)c4C)c(=O)c3s2)C1	33141294	RNALJRLILPGECN-INIZCTEOSA-N	468.583	2.461	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CSc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)CC1	46047239	GPVGFFKMEBQTTH-UHFFFAOYSA-N	494.552	2.469	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	57414476	ZPWLDKHYBKXZTH-HSZRJFAPSA-N	466.538	2.307	0	40	JEAB	
COCCN(CC(=O)N(C)C)Cn1nc2n(CCC(C)C)c(=O)c3ccccc3n2c1=S	62581171	RJELLXCRCHNZSV-UHFFFAOYSA-N	460.604	2.220	0	40	JEAB	
CCN(C(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)c1ccccc1	67225592	HHHBWBQEEDSCFI-UHFFFAOYSA-N	480.594	2.401	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1	103513843	KCQZKVWIZXQNGT-CBPXPLCBSA-N	459.458	2.217	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2	222383332	DZVNLJQQVXUGQA-KRWDZBQOSA-N	475.567	2.043	0	40	JEAB	
COc1ccc(C(=O)NCCSc2nc(C)n[nH]2)cc1S(=O)(=O)NCCc1ccccc1	222928976	VHWPIXAEQRDMFS-UHFFFAOYSA-N	475.596	2.165	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	225389241	PZRFHEDIZGOECM-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
CCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C(=O)NC4CC4)[C@@]4(C)C=C[C@@]3(O4)[C@H]2C(=O)NC(C)(C)C)c1	245229986	JITJXNRZRRHLIV-ZOVSVZBKSA-N	495.576	2.102	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1	408587631	BRVBSTQZEPXCGU-UHFFFAOYSA-N	466.512	2.195	0	40	JEAB	
CN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)CC1	408636182	XBORBMCTDKXGNY-UHFFFAOYSA-N	463.987	2.240	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1	408655404	CUZWOGAYYRKWOY-GOSISDBHSA-N	480.473	2.434	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@@H]1c1ccccc1	409117836	OPEWXYBAAQBGNH-GOBJLOIFSA-N	459.527	2.429	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3cccc(F)c3)CC2)C[C@@](O)(COc2cccc(F)c2)C1	585288165	YLRWHKKJLCNTEN-SANMLTNESA-N	489.563	2.270	0	40	JEAB	
Nc1nc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)cs1	643575347	PXRRYMQHWCKMQJ-UHFFFAOYSA-N	458.584	2.645	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCC(F)(F)F)n2C)c1	2619805	SHWMTXFSZFBEMD-UHFFFAOYSA-N	465.523	2.283	0	40	JEAB	
COc1cc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)ccc1OCC(=O)N1CCOCC1	2620336	JNFAQJXHAQYBHM-GOSISDBHSA-N	482.533	2.063	0	40	JEAB	
COc1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCc4ccccc4OC)[C@H]3S2)cc1	8636353	DJIFDARZKVQDOZ-YZUZWNONSA-N	457.552	2.014	0	40	JEAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCCc3cccc(F)c3)CC2)cc1	9435933	NIYOILMXIALFQQ-KRWDZBQOSA-N	491.585	2.099	0	40	JEAB	
C[C@@]1(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)CCS(=O)(=O)C1	9469573	XPYGATDWIWPFKZ-JOCHJYFZSA-N	486.575	2.449	0	40	JEAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1ccc(F)cc1	9519749	NSBLAUJIDFVYNY-UHFFFAOYSA-N	459.499	2.052	0	40	JEAB	
CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1	10385996	VTCWVRSTWQOXGE-GOSISDBHSA-N	483.956	2.163	0	40	JEAB	
C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)C1=O	11904062	HNRDXZZHIMVROL-HNNXBMFYSA-N	483.999	2.163	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	12593744	INYCVSJRKJBBTR-UHFFFAOYSA-N	498.605	2.147	0	40	JEAB	
CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1nccs1	13593344	FZQNXSNBJVNDMX-KRWDZBQOSA-N	482.653	2.420	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)c(OC)c1	13724471	CRBWICSIIXIGFV-ZDUSSCGKSA-N	454.526	2.126	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCCCn3ccnc3)c12	16993024	GSYNOYXSIYBNOU-INIZCTEOSA-N	468.539	2.376	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CN3CN(S(=O)(=O)c4ccc(C)cc4)CC(Cl)(C3)C2)cc1	19313018	BMSFOARZBIPXLG-UHFFFAOYSA-N	470.016	2.207	0	40	JEAB	
Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c12	19822774	AAWIDKDTDAEJBK-OAQYLSRUSA-N	458.628	2.414	0	40	JEAB	
COc1ccc(CCN(C(=O)CCC(=O)O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1	19848438	DOKIGZKMVARUMQ-HXUWFJFHSA-N	454.479	2.272	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)c2ccc(NC(N)=O)cc2)cc1S(=O)(=O)N1CCCCC1	20889165	JXPHBNZMDQXLSL-UHFFFAOYSA-N	490.538	2.156	0	40	JEAB	
Cc1cccc(C(=O)N[C@H](C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C(C)C)c1	24763557	KISLFUVJVBTSPG-QHCPKHFHSA-N	487.622	2.228	0	40	JEAB	
COC(=O)[C@H](CN1CCN(c2cccc(Cl)c2)CC1)[C@@](O)(c1nccn1C)C(F)(F)F	24927043	YBIDJFBTGSKJKK-QFBILLFUSA-N	460.884	2.435	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCN1CCOCC1	28208861	OSMLFBUSJDPILM-UHFFFAOYSA-N	457.596	2.209	0	40	JEAB	
COc1ccc(OC)c(CCN2CC(=O)N(c3ccc(C)c(C)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1	36080511	QHOWRCLXHHYFRY-FCHUYYIVSA-N	458.580	2.378	0	40	JEAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2c(OC)cccc2OC)c1	57328225	RXPJCRVEZIXWNF-UHFFFAOYSA-N	459.524	2.454	0	40	JEAB	
O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccc(F)cc2)CC1	57486557	HLPLJUIWWAZMRQ-UHFFFAOYSA-N	450.449	2.209	0	40	JEAB	
O=C(Cn1nc2c3c4c(sc3ncn2c1=O)CCCC4)N1CCN(c2ccc(F)cc2)CC1	64945721	IYLNLADCGZBVNM-UHFFFAOYSA-N	466.542	2.472	0	40	JEAB	
Cc1ccc2c(c1)N(C(=O)CSc1cc(-n3ccc(C(=O)NC4CC4)n3)ncn1)CCO2	67225643	FDWUQBXAMZMSLP-UHFFFAOYSA-N	450.524	2.381	0	40	JEAB	
CCCn1cc(C(=O)N2C[C@H]2C)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1	67337875	SZGLPYGVFCIZJQ-GJNAARLKSA-N	451.980	2.302	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncnc4nc[nH]c34)cc2)nc(C)n1	95471983	GTLISTSPOYXATP-UHFFFAOYSA-N	470.540	2.291	0	40	JEAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2c[nH]c4ccccc24)c2sc(=O)[nH]c2S[C@H]31	101174835	CXVLMUPQMVXGBU-PCAXZTLESA-N	481.555	2.476	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(CC(=O)O)C(=O)[C@@H]21	101175548	FBFLAKLJZPCBTA-MWZZRSSDSA-N	456.545	2.303	0	40	JEAB	
CC1(C)Cc2c(c(=S)n(P)c3nc(SCC(=O)N4CCOCC4)n(P)c(=N)c23)CO1	103532404	TZZLOWKNJAEPBP-UHFFFAOYSA-N	485.512	2.125	0	40	JEAB	
COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc(C(=O)OC)c1	222731023	XRXJGFUXJBEQPR-UHFFFAOYSA-N	476.492	2.164	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222795289	BWMQUWNDRREGMD-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c(OC)c1	408650865	ADTXOTBTUMNPTL-UAADMILHSA-N	458.511	2.241	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(Cc1nccs1)C2	1549167329	NXSFAEVFNXGGMP-NRFANRHFSA-N	453.612	2.120	0	40	JEAB	
NC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)sc2c1CCCC2	2647308	FQFFMAODHWBWBY-HSZRJFAPSA-N	452.536	2.448	0	40	JEAB	
CCOC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12	2968593	LPSYXKDOBZNVIX-KRWDZBQOSA-N	494.529	2.377	0	40	JEAB	
C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1	3189859	LZQLHAYELDEMAY-ZDUSSCGKSA-N	463.581	2.245	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2Cc3ccccc3C(=O)O2)NC(=O)N[C@@H]1c1ccccc1	8723932	ISLMYPGEESZCIU-UYAOXDASSA-N	450.447	2.183	0	40	JEAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1ccc(F)cc1	9083383	UJKBMQIYSLHZIA-QGZVFWFLSA-N	499.586	2.238	0	40	JEAB	
C[C@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1	9156987	BONNGZSDKKBSRV-IBGZPJMESA-N	450.587	2.081	0	40	JEAB	
COc1cccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c1	9744273	CIPHGDPZDUSGSW-IBGZPJMESA-N	477.558	2.200	0	40	JEAB	
Cc1ccn2c(=O)cc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)nc2c1	9746956	VTNNZTOMJPUVIO-UHFFFAOYSA-N	499.574	2.366	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1	9764178	UDEHLDGMCABDTR-JOCHJYFZSA-N	491.997	2.341	0	40	JEAB	
CCOC(=O)C1=C(Cn2nnc(-c3ccc(OC)c(OC)c3)n2)NC(=O)N[C@@H]1c1ccccc1	9780286	GOSXCTDPLPUBDN-HXUWFJFHSA-N	464.482	2.229	0	40	JEAB	
CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1N1CCOCC1	9870101	CGRVJBCJEOXKCM-UHFFFAOYSA-N	472.611	2.378	0	40	JEAB	
CCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCCC)c2=O)CC1	10273839	KMVDJMQSZIYORG-UHFFFAOYSA-N	462.616	2.474	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@H]1CCN(Cc2ccccc2)C1	12688856	UCPIQLRDOMXBMG-QFIPXVFZSA-N	457.596	2.031	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	12689714	PYGFRSUNTTYJTG-QHCPKHFHSA-N	470.551	2.267	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3ccnn3C(C)C)CC2)cc1	13063390	FVKALVJZDISNNA-MRXNPFEDSA-N	478.571	2.444	0	40	JEAB	
C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	13117637	DQGORLVTBOHDNQ-IEBWSBKVSA-N	487.004	2.412	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc(F)cc2)cc1	13503012	HRERUHBWBPCCEH-UHFFFAOYSA-N	489.525	2.051	0	40	JEAB	
CCc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1	13944104	OABBQEHTKRHFFZ-GOSISDBHSA-N	457.552	2.262	0	40	JEAB	
CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1	16916775	VDLJLOSSEWRZHB-UHFFFAOYSA-N	490.947	2.411	0	40	JEAB	
CC(C)C(=O)N1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	17112995	LBIQWQAAZIATOB-HXUWFJFHSA-N	477.565	2.258	0	40	JEAB	
CC1CCN(C(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)CC1	20416425	BZBCWEPGNRXINP-UHFFFAOYSA-N	455.581	2.271	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)cc1C	20980895	LQMBNUQCNDHYAU-KKLQWCBXSA-N	486.590	2.338	0	40	JEAB	
O=C(OCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	21183779	GSHGKUUYSILHMK-UHFFFAOYSA-N	453.900	2.375	0	40	JEAB	
O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)NCC1(N2CCOCC2)CCCCC1	23653701	GGHFAINEYBJVCJ-UHFFFAOYSA-N	458.603	2.194	0	40	JEAB	
Cc1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)noc2n1	32869377	IAVOLXAYIDOJMX-UHFFFAOYSA-N	492.941	2.183	0	40	JEAB	
CC(=O)N[C@H]1[C@H](Oc2ccc(C(C)(C)C)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	34345455	FIHQZRFLUIMYLS-GNJRFXKQSA-N	479.526	2.019	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1	35268869	ZVGSGQTZRHOOMY-UHFFFAOYSA-N	458.509	2.484	0	40	JEAB	
COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3O[C@H]2CO)ccc1O	95616605	FDQAOULAVFHKBX-BPUWIUIQSA-N	482.441	2.363	0	40	JEAB	in-man
CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	102128655	ROLOZQBTEXYBOG-GASCZTMLSA-N	468.462	2.433	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)CN(C)S(C)(=O)=O)cc1	222817806	YCYMEEWRGPEJDF-KRWDZBQOSA-N	496.029	2.316	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223787386	OYRAXTQXIKKXIZ-MRXNPFEDSA-N	495.573	2.162	0	40	JEAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	223943272	AAVKPAHSILVSQY-OAQYLSRUSA-N	489.594	2.313	0	40	JEAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC	223957087	NDUZTPNVIOHOGZ-LJQANCHMSA-N	478.523	2.452	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(C)C=C[C@]21O3	245229522	AHRVUJMZKAJYSS-CPWDLCMSSA-N	467.566	2.260	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1	408601393	GKWXHQVVPUXTLO-UHFFFAOYSA-N	478.523	2.308	0	40	JEAB	
CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)S(C)(=O)=O)cc1	409328137	ZOZHIVREXKYUNJ-UHFFFAOYSA-N	464.496	2.063	0	40	JEAB	
CCOc1cc(CN(C)C[C@@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN1CCOCC1	585273929	TVAFQTXLNMKANI-SANMLTNESA-N	485.629	2.050	0	40	JEAB	
CC(=O)N1CCCN(c2ncccn2)CCN(C(=O)CCc2ccnn2C)Cc2ccccc21	643555170	VFJHLFBDQHURRA-UHFFFAOYSA-N	461.570	2.435	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3cccnc3N)CCOc3ccccc3C(=O)N(CC1)CC2	643574238	KTAAOIMGANOPON-UHFFFAOYSA-N	479.581	2.337	0	40	JEAB	
CC(C)OC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1	8987051	HCHIYGBOQKREMK-HSZRJFAPSA-N	453.451	2.386	0	40	JEAB	
COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1OC	9382224	IXXBDONJQVTQGI-QGZVFWFLSA-N	453.542	2.186	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)O)c1	9508661	SWJDUSGSRSVWRC-WAIKUNEKSA-N	484.530	2.252	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccco1	9637722	HEPHQMDILGMXEP-VOMPUTFMSA-N	454.504	2.409	0	40	JEAB	
O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl)OC[C@H]1CCCO1	9910581	BADVSQBZDLADKJ-TZMCWYRMSA-N	496.010	2.482	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)[C@H]3CC(=O)N(C(C)(C)C)C3)CC2)CC1	11094744	MUJMRHDGTOIWIE-FQEVSTJZSA-N	470.614	2.229	0	40	JEAB	
CCOP(=O)(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)OCC	12411271	ONHWCXYBJXLSTA-MRXNPFEDSA-N	480.311	2.145	0	40	JEAB	
Cc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)o1	12469867	LHYAJVQVVUUECB-RBUKOAKNSA-N	498.623	2.415	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@H](c1ccccc1)N1CCOCC1	12741207	JKEUMWAGUYMTBM-WMZHIEFXSA-N	493.651	2.211	0	40	JEAB	
CSc1ncccc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12927648	UZXDXAMYISTAEK-UHFFFAOYSA-N	497.577	2.130	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	14020374	HEIBEKSUGMHVLR-UHFFFAOYSA-N	463.931	2.252	0	40	JEAB	
O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	14136538	HAFYIISLIMVTCG-IBGZPJMESA-N	475.636	2.197	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1	14671230	GBCWDTCZBWVWTQ-HNNXBMFYSA-N	498.554	2.012	0	40	JEAB	
COCCCN(C(=O)CN1CCc2sccc2[C@@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	15547728	HOJFCMRGGUUTSC-KRWDZBQOSA-N	497.621	2.217	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	20503844	GCOOUVOBBVRAKB-OSFFKXSWSA-N	496.677	2.265	0	40	JEAB	biogenic,in-vitro
CC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	22797052	NFTSIGQBJYZZLX-ISKFKSNPSA-N	495.628	2.288	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1cccs1	22819497	YBOCJJDCJDLXNP-TVADFSRQSA-N	498.630	2.205	0	40	JEAB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O	32856069	YGNBCLLVACBEPV-FQEVSTJZSA-N	467.450	2.097	0	40	JEAB	
CCCn1c(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952362	WYJKATJMYWKZJZ-UHFFFAOYSA-N	451.358	2.462	0	40	JEAB	
O=C(CN1CCN(c2ncccn2)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	57363712	UOQBZROFJYSZBA-UHFFFAOYSA-N	460.494	2.218	0	40	JEAB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	118917946	NAIGEJFMLKYORU-CCXWSFJWSA-N	462.539	2.182	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222601834	GWBQZKCZPZGSSE-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	225386743	SCEZDRDEQMEYHW-OAHLLOKOSA-N	464.540	2.224	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)cc3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	227144442	JXUALDMYKAGFGU-FFFOJGBZSA-N	485.556	2.400	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1	409165257	VJWSQMNRABDPRB-GOSISDBHSA-N	465.506	2.086	0	40	JEAB	
NC(=O)C[C@H](c1ccsc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O	524730559	NGPUXHPSSRIOFV-UWWQBHOKSA-N	467.547	2.195	0	40	JEAB	biogenic
O=C(CN1CCC[C@]2(CC=CCOc3ccccc3C(=O)NCCNC2=O)C1)NCc1ccccc1	2037879302	LYHKMMZFZZKGCV-MUUNZHRXSA-N	490.604	2.270	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC[C@@H]2CCCO2)cc1OC	792900	UNLXNUTWLRBXDO-IBGZPJMESA-N	462.568	2.232	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1	2723565	RDHNUILEZZBJPU-UHFFFAOYSA-N	466.541	2.334	0	40	JEAB	
COCCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccc(C)c1	3428829	SORQDRQKDXAVBH-UHFFFAOYSA-N	461.569	2.278	0	40	JEAB	
O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCN(c2ncccn2)CC1	9645033	PYBGDZDCRWUOKF-UHFFFAOYSA-N	495.561	2.401	0	40	JEAB	
COc1ccc(Cn2nnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	9949760	IQEHPXFKEUOELO-UHFFFAOYSA-N	488.595	2.245	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc3c(c1)OCCO3)C2=O	9985512	VUCHTYZUJGNOJS-FATZIPQQSA-N	459.499	2.076	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H](C)Sc2nnnn2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1	12529200	GTQHHJIZKNXADY-MRXNPFEDSA-N	488.595	2.111	0	40	JEAB	
O=Cc1cc(Br)ccc1OCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12854648	BPHOADTUKODCMY-FQEVSTJZSA-N	489.322	2.151	0	40	JEAB	
CCC[C@H](c1nnnn1CC(=O)OCC)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13501050	HHDZHNIBBMFRFM-HXUWFJFHSA-N	470.574	2.420	0	40	JEAB	
COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc1C)CC2	13688377	FNAGASKVZLRATE-HNNXBMFYSA-N	494.591	2.072	0	40	JEAB	
O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1	14083805	PCPLNIDWIOINNB-HXUWFJFHSA-N	457.552	2.201	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3noc(C)n3)CC2)cc1	14774425	JTMNEOPCZJRJGY-UHFFFAOYSA-N	456.524	2.412	0	40	JEAB	
CC(C)C[C@H](C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O	17846575	GSBAYUHUPZROMN-JOCHJYFZSA-N	483.590	2.372	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1cccs1	20559120	KQTCAXRUFIHMRU-QFIPXVFZSA-N	484.578	2.466	0	40	JEAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1	20568097	LKAVDFOQNGTFIZ-UHFFFAOYSA-N	480.612	2.113	0	40	JEAB	
CCn1c(COC(=O)c2n[nH]c3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	21902325	VEGFPPJIBZFKAH-UHFFFAOYSA-N	469.523	2.310	0	40	JEAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C)c1	22609526	PNEXHOHLDHGIJG-HSZRJFAPSA-N	498.027	2.435	0	40	JEAB	
COCCNC(=O)CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1	35349180	SQPGAVAQNJGKSC-UHFFFAOYSA-N	467.595	2.180	0	40	JEAB	
COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1	36318056	KDPMOJHQNMPVTM-PKOBYXMFSA-N	459.568	2.030	0	40	JEAB	
COc1ccnc(N2CCN(C(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)CC2)n1	40151714	NZXFGGXBGSLEQE-UHFFFAOYSA-N	468.564	2.334	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)C1	67219151	NMLUNBAXNUHLIX-KRWDZBQOSA-N	476.493	2.015	0	40	JEAB	
Cc1cc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4scnc4C)[C@@H]3CO)cc2)n(C)n1	72321216	QZAMEBXRLYZSCT-WIYYLYMNSA-N	455.540	2.207	0	40	JEAB	biogenic,in-vitro
Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1	96908322	FQQJSQBJZCBUCI-NRFANRHFSA-N	490.601	2.043	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]54)[C@@H]32)cc1	169678317	SVYMQMPCUJNMDW-SUYYIKDBSA-N	486.571	2.391	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224117857	IIEXUVYANVIHIR-LJQANCHMSA-N	475.567	2.125	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCn2ccnc2)cc1	408618879	HQMKLSVPVOCFOD-UHFFFAOYSA-N	456.568	2.332	0	40	JEAB	
COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1OC	1805244	XEBFXFGEIPATGS-PBXDPIQXSA-N	478.954	2.431	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2N)cc1	3453851	WLNCIBIPZUCPDC-UHFFFAOYSA-N	465.539	2.196	0	40	JEAB	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	4482458	UNBYXIODLHBJIW-GMAHTHKFSA-N	491.635	2.013	0	40	JEAB	
O=C(CCCN1CCN(c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1	9130864	GLJJRRNTGNNINT-UHFFFAOYSA-N	456.612	2.122	0	40	JEAB	
CON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCCn2c(=O)[nH]c3ccccc32)c1	9244944	JJUOKRDFKYKMEJ-UHFFFAOYSA-N	453.904	2.412	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)O)C2=O)cc(Br)c1OCC(=O)O	9262944	BGEJPIRWZFBYEE-AUEGDVLESA-N	460.258	2.431	0	40	JEAB	
COc1ccccc1S(=O)(=O)N[C@H](CCSC)C(=O)NCc1ccc2c(c1)OCO2	9466320	YZABYDBDOSYCSW-OAHLLOKOSA-N	452.554	2.140	0	40	JEAB	
O=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccccn2)CC1	9591481	APGYWENGIMQFNZ-ROUUACIJSA-N	492.026	2.378	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccc(C)cc1	9671572	JGTWGEHKDXWWIT-OUKQBFOZSA-N	460.508	2.244	0	40	JEAB	
O=C(CCCc1ccccc1)NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21	11666002	IRXSEHFELYORJM-UHFFFAOYSA-N	471.569	2.082	0	40	JEAB	
Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)c(C)c1	12910777	FAVRBRDWNBHPJI-UHFFFAOYSA-N	462.506	2.129	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1	12940169	OAQPVSJKKNVTTH-IFMALSPDSA-N	476.620	2.364	0	40	JEAB	
CCN1CCc2nc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)sc2C1	13027459	LHRXYLBGFOXHLW-UHFFFAOYSA-N	450.586	2.103	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2N)C1	13130730	DTEPMRNWPWTWOK-FPCVCCKLSA-N	454.666	2.185	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O	14864113	FKMGINPZZWCIPW-UHFFFAOYSA-N	492.598	2.452	0	40	JEAB	
Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1ccco1	16755915	BAFNUBCJJSDUKU-UHFFFAOYSA-N	477.553	2.240	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2Cc2ccccc2)CC1	20080997	AIKWBNBWOTYWKU-QHCPKHFHSA-N	473.537	2.019	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C	21605122	SSTRGBRIPZHTNS-CQSZACIVSA-N	465.528	2.236	0	40	JEAB	
CC(C)C(=O)NCCNC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1	26249813	KQOCHQYILOKVKV-UHFFFAOYSA-N	477.915	2.397	0	40	JEAB	
O=C(NCCN1CCOCC1)Nc1ccc(-c2ccc(NC(=O)NCCN3CCOCC3)cc2)cc1	30836124	IWYJLLNNGOWEDE-UHFFFAOYSA-N	496.612	2.261	0	40	JEAB	
CCOC(=O)[C@@H]1CSCCN1CN1C(=O)N[C@](C)(c2ccc(Br)cc2)C1=O	35262638	YHICBFVVJDRMQC-KBXCAEBGSA-N	456.362	2.154	0	40	JEAB	
COc1ccc(CN2[C@]3(CCN(C(=O)N4CCOCC4)C3)c3ccccc3S2(=O)=O)cc1	96143230	OPDSEWBYGOEHOD-QHCPKHFHSA-N	457.552	2.253	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224108312	RPKQTNJPBNNRKL-OAQYLSRUSA-N	461.584	2.405	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260574314	SKAVNGAZHUFEGS-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c2ccccc2O1	260753496	ZDZSCGKCSYCQJN-KKSFZXQISA-N	474.535	2.063	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCCN1CCOCC1	408588744	DVPSKGUXBNIOGR-UHFFFAOYSA-N	487.500	2.333	0	40	JEAB	
CC[C@H](C)Oc1c(I)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC	408592168	LIMAZKIXJQKJBQ-DAVUEJTQSA-N	474.251	2.454	0	40	JEAB	
COc1ccc(Cl)cc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1	408617735	IYSIULJUNJWSON-UHFFFAOYSA-N	482.002	2.301	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1	408656104	ILPSMQYVJAVAHM-CCTJXGJQSA-N	468.506	2.321	0	40	JEAB	
COc1cc(CNC[C@@]2(O)CCN(C(=O)c3ccc(Cl)cc3)C[C@@H]2O)cc(OC)c1OC	585290675	SSDAQOJTCOIHFG-REWPJTCUSA-N	464.946	2.094	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1	1332955	JBKBBWGUGPVFTO-UHFFFAOYSA-N	459.387	2.453	0	40	JEAB	
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	3329269	PTXKVPWKNHCIRN-UHFFFAOYSA-N	459.480	2.313	0	40	JEAB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)cc2)C1=O	3460926	WKWIYRAUHZSPFY-FQEVSTJZSA-N	477.290	2.110	0	40	JEAB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	8861470	WVBNAODRKHVULM-XXBNENTESA-N	473.526	2.203	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCCC(=O)O)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1	8870934	SSSIGBSLUXYNPM-UHFFFAOYSA-N	476.960	2.317	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1	9336675	JAHSNSXYXRBMCV-RTWAWAEBSA-N	492.619	2.320	0	40	JEAB	
COc1ccc(C)cc1-n1c(SCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)nnc1-c1cccs1	9588777	BDEZNUWZBYRLLI-UHFFFAOYSA-N	484.563	2.257	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCc2ccccc2Cl)c(C)c1	9600383	QDMMYRGMBKCKCT-IBGZPJMESA-N	479.986	2.045	0	40	JEAB	
CCOC(=O)c1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)c1	9675139	YVKUXVMXNSIXHI-MOPGFXCFSA-N	485.884	2.457	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1	9766990	MFDMFBWPYCUZOA-UHFFFAOYSA-N	498.605	2.374	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCCc2ccccc2)c1	9807218	LQQUNIQUGXBMTB-NRFANRHFSA-N	457.596	2.322	0	40	JEAB	
O=C(COc1ccccc1)NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21	11666004	VDDOXUPGKFECFX-UHFFFAOYSA-N	457.538	2.348	0	40	JEAB	
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	12767031	JGRSKSPWOUNYMR-SFHVURJKSA-N	450.992	2.147	0	40	JEAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)cc1S(=O)(=O)NC1CC1	12805678	LJOJCAFYLMYTNA-HNNXBMFYSA-N	458.536	2.266	0	40	JEAB	
Cc1nc2c3ccccc3nc(SCC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@H]3C)n2n1	13230640	UKPTZHAGKVBNDQ-GFCCVEGCSA-N	468.564	2.303	0	40	JEAB	
COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C	14138689	BRYGNDBTCBYXFN-LIRRHRJNSA-N	459.524	2.329	0	40	JEAB	
CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)C1=O	14142000	GFTIGQJQQFUZBJ-DEOSSOPVSA-N	485.562	2.447	0	40	JEAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1[C@H](C)CCC[C@H]1C	14184837	HHHWKULDPZBZNP-BRWVUGGUSA-N	468.572	2.238	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	14795439	QHNVBLZSLUZFRI-MRXNPFEDSA-N	483.587	2.424	0	40	JEAB	
CC(C)CN(C(=O)CN1CCn2cccc2[C@@H]1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	15416968	IMBMYXATPXLPFH-SFHVURJKSA-N	464.570	2.034	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)n(C)c1=O	15961449	JBRHHIXJAHCKGR-UHFFFAOYSA-N	464.448	2.082	0	40	JEAB	
Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCc2ccccc2)c1	17026641	KBHSZVDKCWQXPV-UHFFFAOYSA-N	476.562	2.260	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCCC1)N1CCOCC1)OCCO3	19292498	YNPBSENQSKIHQP-OAQYLSRUSA-N	452.515	2.213	0	40	JEAB	
COCCn1nnnc1CN(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	19594170	HYZHFHBXXIKKPG-UHFFFAOYSA-N	476.537	2.177	0	40	JEAB	
CC(C)C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](CC(C)C)C(=O)O)C(=O)O	21963830	BCLUOJUKQLNQCT-AOOOYVTPSA-N	466.375	2.123	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN(C(=O)NCc3cc(Cl)c4c(c3)OCCCO4)CC2)no1	22391591	YDHXSHBDXXHBGW-UHFFFAOYSA-N	463.922	2.264	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3nc4c(s3)CN(C)CC4)CC2=O)cc1	23608314	MDUUVONPPSZTIA-OAHLLOKOSA-N	491.639	2.153	0	40	JEAB	
COc1cc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)ccc1OC(C)=O	27021032	CJSZMSUBRRKVNM-HSNFWNHWSA-N	451.460	2.145	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4ccccn4)CC3)c[nH]c2c1	31819638	WAPVENPPRBSXAT-JOCHJYFZSA-N	451.483	2.314	0	40	JEAB	
Cc1nn(C)c2ncc(NC(=O)CCNS(=O)(=O)c3cccc(Br)c3)cc12	32786969	KXQGWFNJGFVCHJ-UHFFFAOYSA-N	452.334	2.346	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)CC2)cc1	36579969	WKAWUSFAXXHHFZ-QUCCMNQESA-N	455.580	2.203	0	40	JEAB	biogenic
COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCC[C@H]4C)nn3)CC2)c(OC)c1OC	42379761	IIXNLNBQIGQCFL-QGZVFWFLSA-N	491.614	2.392	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1	57414871	WVIQKYVZHDLAFS-LJQANCHMSA-N	460.531	2.029	0	40	JEAB	
Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccc(Br)cc2)c1=O	57520567	KNLPVWHAACTPJX-UHFFFAOYSA-N	464.345	2.158	0	40	JEAB	
O=C(COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@H]1CCS(=O)(=O)C1	62625759	DZUCUTUTQRYBRB-LBPRGKRZSA-N	493.390	2.476	0	40	JEAB	
CCn1cc(C(=O)N2C[C@H]2C)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1	67338074	WPXQNGNEIYKUKZ-GJNAARLKSA-N	451.980	2.220	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1	108489575	MSPJWQJIYCWMCR-UHFFFAOYSA-N	484.534	2.202	0	40	JEAB	
COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O	223400602	NRXBYVKWGDFTAD-JOCHJYFZSA-N	496.029	2.454	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)N(C)C)c1	223858227	XNBQOABMVQBBAL-KRWDZBQOSA-N	467.613	2.197	0	40	JEAB	
CSc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1NC(C)=O	225339642	NGBAQVMGYFOTQL-UHFFFAOYSA-N	469.610	2.369	0	40	JEAB	
CC(=O)NC1CCN(C[C@@]2(O)CCN(Cc3cccc(OCCN4CCCCC4)c3)C2)CC1	585271641	GJTTUIOVCOFFBR-SANMLTNESA-N	458.647	2.089	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4ccc(C)cc4)C3)CC2)c1	585282610	LSPFUTQFDILXIG-AHWVRZQESA-N	456.583	2.212	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4ccc(F)cc4)[C@@H]3SC2)s1	2803188	NNAZLEQSLPBGME-YOEHRIQHSA-N	480.568	2.059	0	40	JEAB	
CCSC(COC(C)=O)(SCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	5699619	QSLUARNVKMBYJK-CEXWTWQISA-N	496.600	2.110	0	40	JEAB	
CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCCO2	6551890	HIJBZALNPYRQKK-UHFFFAOYSA-N	489.594	2.383	0	40	JEAB	
COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C2)cc1	9252054	LHJNPMYYSQALGX-UHFFFAOYSA-N	458.515	2.046	0	40	JEAB	
CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(N)=O)C1	9391452	GAIJOPBHCZAFBG-UHFFFAOYSA-N	462.597	2.262	0	40	JEAB	
Cc1c(NC(=O)CSc2nnc(Cc3ccccc3F)n2N)c(=O)n(-c2ccccc2)n1C	9507949	HSWBIBLGFRBAST-UHFFFAOYSA-N	467.530	2.250	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccccc3N3CCCC3)c2)CC1	9595959	HIJBHYDPWKHCQI-UHFFFAOYSA-N	484.622	2.412	0	40	JEAB	
CCOC(=O)C1=C(CSc2nnc([C@@H]3COc4ccccc4O3)n2N)NC(=O)N[C@H]1c1ccco1	9669688	JXCRPOKVIHFKAL-WMZOPIPTSA-N	498.521	2.061	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(S(N)(=O)=O)ccc21	9727043	QUCSIXLSDNEKJH-QJOMJCCJSA-N	473.454	2.283	0	40	JEAB	
O=C(/C=C\c1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1	10256378	ACZZNAVNQASOMX-ALCCZGGFSA-N	473.468	2.440	0	40	JEAB	
O=C(NCc1cn2ccccc2n1)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1Br	12506364	PNUXOAFAMSZZSB-HNNXBMFYSA-N	493.383	2.484	0	40	JEAB	
COc1cc(C(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)cc(OC)c1OC	12644736	GSROJAWJEYKZQW-UHFFFAOYSA-N	484.532	2.281	0	40	JEAB	
O=C(CCCNC1=NS(=O)(=O)c2ccccc21)N1CCN(Cc2nc3ccccc3s2)CC1	13039789	WWEMXJHVYGETCR-UHFFFAOYSA-N	483.619	2.459	0	40	JEAB	
CCCC1(CCC)NC(=O)N(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O	13063450	IPALBIYQCOYYMX-UHFFFAOYSA-N	458.531	2.119	0	40	JEAB	
COC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1C	13731437	SBNUMHQZYQILOE-UHFFFAOYSA-N	466.537	2.285	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)CSc1ncnc2sccc12	14168056	CAJAMEMYAZSGCM-UHFFFAOYSA-N	493.636	2.367	0	40	JEAB	
O=C(CN1CCN(CCOc2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	22792175	QKMRSNNNXXBYHU-UHFFFAOYSA-N	472.611	2.106	0	40	JEAB	
Cc1nc2sc(C(=O)OCCOc3ccc(S(=O)(=O)N(C)C)cc3)c(C)c2c(=O)[nH]1	24710146	XRSUGAVNYFPYAW-UHFFFAOYSA-N	451.526	2.088	0	40	JEAB	
COc1cc(/C=c2/sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)ccc1OC(C)=O	27022444	ZJVXCXDRLYMLCB-YBFXNURJSA-N	469.906	2.237	0	40	JEAB	
COc1c2c(c(NC(=O)c3ccc4c(c3)C(=O)N(C[C@@H]3CCCO3)C4=O)c3c1OCO3)CCN(C)C2	32124310	NKRIPPODVTXWFV-HNNXBMFYSA-N	493.516	2.439	0	40	JEAB	biogenic
O=C(Nc1ccc2nc3n(c(=O)c2c1)CCC3)C1CCN(S(=O)(=O)c2cccs2)CC1	32832893	VEXZCFHQMTUVNC-UHFFFAOYSA-N	458.565	2.444	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)NC1CCCCC1	35413779	ASYJWJZXTMCDDZ-UHFFFAOYSA-N	450.424	2.266	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(S[C@H](C(=O)N3CCCC3)c3ccccc3)nc2)CC1	36379683	VMSLNJJVUOMJBW-NRFANRHFSA-N	460.625	2.474	0	40	JEAB	
COc1cccc(OC)c1OC[C@H](O)CNC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1	48355001	MWWHBXVGLFDJGO-UYAOXDASSA-N	494.610	2.261	0	40	JEAB	
Cc1ccccc1Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	57120791	CYVFNDPUQJENIO-UHFFFAOYSA-N	476.556	2.252	0	40	JEAB	
COc1ccc(CNC(=O)CSc2ncnc3nc(N4CCOCC4)sc23)cc1OC	57507114	GYQURFMGXKTKJK-UHFFFAOYSA-N	461.569	2.349	0	40	JEAB	
CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1Cc1cc(=O)n2ccsc2n1	96838991	KPQYRQJNIZBPTI-XWWWRYMBSA-N	457.602	2.314	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)s1	223619542	BZFKGZGPRFMALX-UHFFFAOYSA-N	464.978	2.170	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3cccc(F)c3)C(=O)[C@H]24)no1	245227267	JFMFMEOCQHOOTO-COYHTZKBSA-N	468.485	2.331	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C[C@H]4CCCO4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1	245230740	XVGYFQOOQADLIK-YRDZEEBPSA-N	498.580	2.090	0	40	JEAB	
Cc1nccn1CC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCOCC2)C1	257311474	UJPXJXHVDNKBPJ-RXVVDRJESA-N	460.962	2.390	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1OC	408557649	HAIYJUADZQVQSL-OAQYLSRUSA-N	487.622	2.449	0	40	JEAB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(OC)cc3OC)CC2=O)cc1	408657258	OQLYVTLDKIKEAM-HNNXBMFYSA-N	456.451	2.025	0	40	JEAB	
CC(C)CCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(N)=O)nnc12	575615789	JSYANDIIHIITDL-UHFFFAOYSA-N	456.572	2.340	0	40	JEAB	
CN(C[C@H](O)CO)C(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1	643583934	GBCNRXWLQJSOLH-QFIPXVFZSA-N	454.571	2.207	0	40	JEAB	
Cc1c(Cl)cccc1C(=O)N1CCC2(CC1)O[C@H](C(=O)N1CCOCC1)Cn1ccnc12	2055794324	JAIMSJMIGGBWHM-IBGZPJMESA-N	458.946	2.234	0	40	JEAB	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21	1053278	LDYNTISEXPQSKO-NYUBLWNDSA-N	458.312	2.187	0	40	JEAB	
Cc1c(NC(=O)[C@@H](C)OC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C	3332059	UOGOYANWRLDKBI-JKSUJKDBSA-N	476.489	2.039	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1	3547616	FYARATDSUXEKPP-UHFFFAOYSA-N	454.346	2.376	0	40	JEAB	
CNCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@@H]2C1	4222234	BDLOYQXKGAKUOW-KXBFYZLASA-N	456.930	2.277	0	40	JEAB	biogenic,in-vitro
CCOC(=O)C1=C(COC(=O)[C@H]2Cc3ccccc3C(=O)O2)NC(=O)N[C@H]1c1ccccc1	8723933	ISLMYPGEESZCIU-QUCCMNQESA-N	450.447	2.183	0	40	JEAB	
Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	8790880	DQMBDTVVPLOFOQ-VLMJQKPGSA-N	461.518	2.131	0	40	JEAB	biogenic
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1ccccc1	9608086	WNYHKIFAYUJDOQ-UHFFFAOYSA-N	456.977	2.446	0	40	JEAB	
Nc1c(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c(=O)[nH]c(=O)n1C1CC1	9713600	JZBHDVROQJUWFC-UHFFFAOYSA-N	475.534	2.131	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1	11990636	FLJPUOBZRJHVOF-MDZRGWNJSA-N	471.457	2.041	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc4c(c3)OCCO4)n2)o1	12480870	PGRHXXMTOYIBRN-UHFFFAOYSA-N	466.498	2.105	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)cc1	13009370	IARVHLKCJDBNOV-UHFFFAOYSA-N	456.572	2.497	0	40	JEAB	
Cc1nc(Cc2nnc(S[C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cs1	14109027	CZQBVQACPKJYRF-AWEZNQCLSA-N	493.636	2.439	0	40	JEAB	
C[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccco1	14240837	XCKURTKSQHOESN-HNNXBMFYSA-N	453.948	2.424	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C	16455103	UZMSRBJFEOZPTL-HSZRJFAPSA-N	451.458	2.029	0	40	JEAB	
O=C1NC(S)=N/C1=C/c1cc(I)cc(I)c1O	16512160	OZRRUYWVCBIMAN-FARCUNLSSA-N	472.045	2.358	0	40	JEAB	
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1=CN2CCS(=O)(=O)N=C2C=C1	21846134	POYSDFFITOSSIO-UHFFFAOYSA-N	451.530	2.406	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCn2nnc(-c3ccc(Br)cc3)n2)cc1	21977730	CLBXRJNRHZRBKZ-UHFFFAOYSA-N	452.334	2.432	0	40	JEAB	
CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CN1CCN(CC(=O)N2CCCCC2)CC1	22849457	AASQJKKJIVBMNF-QFIPXVFZSA-N	485.673	2.499	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc(C(=O)OC)c1	22874590	PDFLGXYDGOXAAO-UHFFFAOYSA-N	454.888	2.318	0	40	JEAB	
CN(c1ccc(OC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1)S(=O)(=O)c1ccccc1	23078464	MXEPXVINIRKLFZ-UHFFFAOYSA-N	457.508	2.282	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)c1C	29695084	KLXKVUDAAXJDKD-UHFFFAOYSA-N	451.633	2.159	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC(=O)Nc1ccc2c(c1)OCO2	35361545	GUXSDKHXATXLPN-UHFFFAOYSA-N	496.545	2.223	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4C[C@@H](C)C[C@@H](C)C4)[nH]c(=O)c32)c1	40388684	IQCREORWFRODAQ-GUTXKFCHSA-N	455.515	2.334	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1	58177940	FYPCHTWKARQQJN-QZTJIDSGSA-N	473.617	2.277	0	40	JEAB	
CCOc1ccccc1-n1ccn(CC(=O)NCc2cccc(Br)c2)c(=O)c1=O	67319834	TWXJPMUEDRKOCV-UHFFFAOYSA-N	458.312	2.477	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)CC1	84025677	RROFPZLHSHVRAA-UHFFFAOYSA-N	475.552	2.356	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	84405643	KERQJSFNNYANLF-HOTGVXAUSA-N	460.537	2.224	0	40	JEAB	
CCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1	222611970	OVWMXCDFFHIMOU-QHCPKHFHSA-N	485.606	2.201	0	40	JEAB	
COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1	222830068	DPVIAZFUIXLVCJ-UHFFFAOYSA-N	468.959	2.407	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	223207771	RBEKDLLZVKULKN-UHFFFAOYSA-N	481.596	2.129	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223533924	PAQBDUCUXQJUHO-GOSISDBHSA-N	489.594	2.167	0	40	JEAB	
CN(c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)c(Cl)c1)S(C)(=O)=O	224583706	IBXKFYOHMLJXDU-UHFFFAOYSA-N	451.976	2.498	0	40	JEAB	
CCn1c(=O)sc2cc(NC(=O)c3ccc(CS(=O)(=O)N4CCN(C)CC4)cc3)ccc21	225113890	QCFRCBNUQGIZQM-UHFFFAOYSA-N	474.608	2.412	0	40	JEAB	
CO[C@@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@]12CCCO2	257325970	WVFMYDXNANQXKX-IFMALSPDSA-N	451.589	2.070	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC)S(C)(=O)=O)cc1	260853831	AQBHIVQRGULBEZ-JOCHJYFZSA-N	475.611	2.447	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1	408690293	UUBMXBLNRYYZNA-UHFFFAOYSA-N	452.448	2.451	0	40	JEAB	
CC(C)Cc1cc(C(=O)N2CCC3(CCCCOCCCNC(=O)[C@H](C)NC3=O)CC2)n(C)n1	643564170	QWWNOCGWPDIDDS-IBGZPJMESA-N	475.634	2.053	0	40	JEAB	
CCCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	2179503	DNORBSUUHZSVAM-UHFFFAOYSA-N	452.529	2.443	0	40	JEAB	
Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(Br)c1)CN=3)C(=O)N2	2348781	RBSMCZFBOFEDEM-MSUUIHNZSA-N	455.337	2.187	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NCc2cccs2)c1	3279170	HLWKXKHCWKATLE-UHFFFAOYSA-N	451.570	2.072	0	40	JEAB	
CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F	4083097	LPKLGOCTNJJASZ-HNNXBMFYSA-N	466.463	2.314	0	40	JEAB	
O=C([C@H]1CC(=O)N(C2CCCC2)C1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1	8824500	SHZBTAHDHUFYOX-AWEZNQCLSA-N	457.955	2.103	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccc(OC)cc1	9060700	DWZPCAZIWFSURG-NHCUHLMSSA-N	454.502	2.363	0	40	JEAB	
O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)ccc21	9128665	RGGBFPYQJRUANC-INIZCTEOSA-N	485.539	2.486	0	40	JEAB	
O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCC3(CC1)OCCO3)c1ccccc12	9152462	BKIZUYXANSWECS-UHFFFAOYSA-N	451.508	2.454	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCCC1	9467872	SDHGBVHRSQDTFS-OAHLLOKOSA-N	460.508	2.426	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)cc1	9539678	VADBRRYGMVLBGD-OAQYLSRUSA-N	497.577	2.300	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(=O)[nH]c2)ccc1N1CCOCC1	9540589	URDYOCRFTPJNQS-UHFFFAOYSA-N	484.534	2.273	0	40	JEAB	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)Cc1cnn(-c2ccccc2)c1	9620420	MKMPQGUHIJGXSE-IBGZPJMESA-N	483.594	2.352	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)NCc1ccc2c(c1)OCO2	9660688	JISPPTIPJXLBKQ-UHFFFAOYSA-N	478.892	2.305	0	40	JEAB	
CN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1cccc2ccccc12	9952941	VVCHUTIVVXIWDI-UHFFFAOYSA-N	457.534	2.415	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccc(COc3ccccc3)o2)cc1	10562208	UJFFJJUDZKVSLK-UHFFFAOYSA-N	458.492	2.022	0	40	JEAB	
CCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)CC1	12413126	VURBEAMTYRWQHT-UHFFFAOYSA-N	451.589	2.321	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2Cl)cc1S(=O)(=O)N1CCOCC1	13056611	PYGVPKOOUJDKPT-UHFFFAOYSA-N	474.944	2.168	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1ccc(F)cc1F	18436421	HNONPYBAQDKGRQ-CQSZACIVSA-N	497.520	2.236	0	40	JEAB	
C[C@@H](OC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)C(=O)N1c2ccccc2NC(=O)C1(C)C	18523678	BFPLSWPDDZQTNY-CQSZACIVSA-N	471.535	2.437	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1cc(=O)n2c(C)csc2n1	22357439	JJGRHZCGWZZWET-UHFFFAOYSA-N	475.523	2.001	0	40	JEAB	
O=C(CN1CCN(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)CC1)Nc1ccc(F)cc1	22799560	RADVVYNSFGUERS-UHFFFAOYSA-N	471.924	2.255	0	40	JEAB	
COc1ccc(Cl)cc1CC(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	24111929	RWEPQBUVOBEFHL-UHFFFAOYSA-N	465.959	2.416	0	40	JEAB	
Cc1cc(N2CCN(C(=O)c3nn(-c4cccc(C(F)(F)F)c4)c(C)cc3=O)CC2)n2ncnc2n1	24767482	AHZIUXLARNKATG-UHFFFAOYSA-N	498.469	2.268	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)c1C	25480356	OZHRPWSITCBLTM-CQSZACIVSA-N	490.509	2.036	0	40	JEAB	
COc1cccc(-c2nnc(SCC(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)n2C)c1	32829872	JWJHHHJLNZRWEF-INIZCTEOSA-N	476.580	2.392	0	40	JEAB	
CN1CCN(Cc2ccccc2CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1	32915608	JAOZODLPHLGMKW-QFIPXVFZSA-N	488.629	2.290	0	40	JEAB	
COc1cccc(-n2ccn3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nnc3c2=O)c1	46047597	ZIEBSNCRFOIFDG-UHFFFAOYSA-N	465.491	2.391	0	40	JEAB	
COc1ccccc1NC(=O)/C=c1/s/c(=C/c2ccc(OC)c(OC(F)F)c2)c(=O)n1C	58165875	QPEJHTKNCDDHQA-IVGCYQQZSA-N	462.474	2.313	0	40	JEAB	
CN(C)[C@@H](CNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1)c1ccc2c(c1)CCO2	90607264	LEBLZBKCMKXWHW-NRFANRHFSA-N	479.624	2.133	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5O)[C@H]34)[C@@H]2C1=O	101174911	SDZRUNTYTGHAFW-QKCUYBCHSA-N	472.544	2.088	0	40	JEAB	
CC(=O)N1c2ccc(S(=O)(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)cc2C[C@@H]1C	105534640	ZWWNGLIHXIYZTG-HJPURHCSSA-N	461.559	2.475	0	40	JEAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C(=O)NCC(C)C)c2ccccc2)cc1	223537037	NCPKQZPAQYGPMA-HSZRJFAPSA-N	475.611	2.429	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)cc1OC	225029034	GPRYUFMEFHMPPL-UHFFFAOYSA-N	451.526	2.022	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225565213	YQAZXPDFRZZNSF-OAHLLOKOSA-N	477.970	2.426	0	40	JEAB	
CC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21	225715044	DADBYQDJKOTYLR-UHFFFAOYSA-N	481.621	2.339	0	40	JEAB	
CCN(CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	226071743	SWTQIHKEXZDOPP-UHFFFAOYSA-N	493.651	2.149	0	40	JEAB	
COc1ccc(OC)c(CCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)c1	230077736	OCLZXJCWMNFVCV-WOJBJXKFSA-N	464.971	2.414	0	40	JEAB	
COC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1	254794866	GQEZGIOHIYZUJK-SFHVURJKSA-N	454.529	2.256	0	40	JEAB	
CN1CCC(N(C)CC(=O)N2CCC[C@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn23)CC1	257209838	BSCDNZQFFRFAAK-NRFANRHFSA-N	467.618	2.091	0	40	JEAB	
COC[C@H](C)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408620321	LVUWYRYVHHNGRX-HNNXBMFYSA-N	452.529	2.059	0	40	JEAB	
C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NCC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1	2109066	HINFUJPNDZKJGP-COLOXBMXSA-N	468.550	2.319	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2Cc3ccccc3C(=O)O2)NC(=O)N[C@H]1c1ccccc1	8723931	ISLMYPGEESZCIU-ICSRJNTNSA-N	450.447	2.183	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(COC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1	8826244	AKQPGISISWHGKM-OAHLLOKOSA-N	476.493	2.373	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)CC2)cc1	9173791	SNOOZSONKXKMMU-UHFFFAOYSA-N	497.495	2.462	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	9218568	AXUZMZHEGPWGPZ-UHFFFAOYSA-N	494.982	2.328	0	40	JEAB	
COC(=O)CN1C(=S)N(CCc2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(OC)cc1	9299698	RYWLUNJIRAOXBW-LJQANCHMSA-N	455.536	2.237	0	40	JEAB	
O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	9319886	DBEAGUMDCDUPIM-OAHLLOKOSA-N	480.564	2.412	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@]1(C3)C(=O)NC(=O)N(CC(C)C)C1=O	9453418	ILUFYXQHIHGYCH-CCLHPLFOSA-N	485.544	2.384	0	40	JEAB	
O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9468597	MOXWHUPEIZSQNK-UHFFFAOYSA-N	453.520	2.395	0	40	JEAB	
O=S(=O)(c1ccc(N2CCCC2)c(NC(=S)NCc2ccco2)c1)N1CCOCC1	9509779	OXTFEJREGOSXGH-UHFFFAOYSA-N	450.586	2.387	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC2=NN=C(c3c[nH]c(C(=O)N4CCCC4)c3)CS2)c1	9595041	JYAISPXFSQUZET-UHFFFAOYSA-N	460.585	2.420	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@H]1Sc2ccccc2NC1=O	9632346	OMCWMHYPJBFTFV-LJQANCHMSA-N	461.565	2.458	0	40	JEAB	
COc1ccc([C@@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(OC)c1	9724930	MURKJCAVZQLZMK-NRFANRHFSA-N	487.578	2.473	0	40	JEAB	
CCCCn1c(N)c(N(C(=O)CSc2nnc3nc(C)cc(C)n23)C2CCCC2)c(=O)[nH]c1=O	9789137	ALPPCGQCJVNMMQ-UHFFFAOYSA-N	486.602	2.041	0	40	JEAB	
CCn1c(CN(C)CC(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9793805	GOUOYIMUNCGJPA-UHFFFAOYSA-N	489.573	2.287	0	40	JEAB	
CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl)c1ccco1	9834287	FDTMVYDTLWIEAB-LJQANCHMSA-N	497.017	2.257	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9983790	NUPGBNIKNYEDLJ-BKMJKUGQSA-N	495.601	2.158	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccccc1)N1CCCC1	11997758	LPPQJOUPSASDBU-FQEVSTJZSA-N	477.608	2.177	0	40	JEAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O	12517482	OZPILPRWVBLXRJ-NSHDSACASA-N	470.935	2.212	0	40	JEAB	
C[C@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccc(S(N)(=O)=O)cc1	12528081	UYCUETXBLGCGAD-AWEZNQCLSA-N	476.580	2.306	0	40	JEAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2sccc2C)CC1	12536654	QCTZTMVLMGFOEI-UHFFFAOYSA-N	478.640	2.472	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](Cc1ccccc1)n1cnnn1	12567656	ZKVRQRDQDAEBPB-FQEVSTJZSA-N	470.555	2.279	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cn3ccccc3n2)NC(=O)N[C@@H]1c1ccc(OC)cc1	12604169	RZLPQOKUQKUMEI-HXUWFJFHSA-N	450.451	2.371	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)CCC(=O)c1cccs1	12897575	QPJYNBALKBVCKA-UHFFFAOYSA-N	451.570	2.415	0	40	JEAB	
C[C@@H](OC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12984324	SOZQOKUOKYTKSP-SJORKVTESA-N	477.583	2.132	0	40	JEAB	
Cc1ccc(CN2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)CC2=O)cc1	12984532	TWILVRGPFOHWFX-QFIPXVFZSA-N	469.607	2.493	0	40	JEAB	
Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(N)=O)cc4)CC3)cc12	14183460	JTQRQCGTFWAFCV-UHFFFAOYSA-N	489.623	2.308	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC	16021908	PMUBMKVTKCAKNX-IFOBJOEFSA-N	463.534	2.323	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)N3CCN(C)CC3)c12	16992696	UYXXAFKVGCDAGA-SFHVURJKSA-N	471.558	2.293	0	40	JEAB	
COC(=O)c1cn(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)c2ccccc12	19295708	PDJABYKEQVQESL-UHFFFAOYSA-N	458.540	2.383	0	40	JEAB	
CCN(c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	19938043	PGAGNZHJTOIFGB-UHFFFAOYSA-N	459.568	2.313	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)NCCCN1CCOCC1)OCO3	19940458	XSCDTGXJUBVMOR-UHFFFAOYSA-N	495.605	2.251	0	40	JEAB	
Cc1cnc(NC(=O)CCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1	20730825	QPOWAVHDXNHVHT-UHFFFAOYSA-N	454.549	2.233	0	40	JEAB	
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1	22233214	GEZOKOGOCPDLSV-UHFFFAOYSA-N	479.986	2.409	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(CC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CC1	22916178	OQBXHFFTAIJAKX-UHFFFAOYSA-N	489.020	2.413	0	40	JEAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1	23302312	HSYCYHKMZQAJHB-QGZVFWFLSA-N	458.534	2.276	0	40	JEAB	
CCS(=O)(=O)N1C[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)Oc2ccccc21	26112893	XJCDBGUUSKVBQU-OXHGWOFKSA-N	455.580	2.461	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(N2CCCC2=O)cc1	35380356	PVWRDRUDCKBUFN-LDADJPATSA-N	468.579	2.370	0	40	JEAB	
O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1	38682383	LYIUDILEIKXVKT-UHFFFAOYSA-N	455.536	2.185	0	40	JEAB	
O=C(N[C@H](CC(=O)N1CCC(n2nnc3c(O)nnc(O)c32)CC1)c1ccccc1)c1ccccc1	40155298	UJCTYZHILSMCTI-LJQANCHMSA-N	487.520	2.357	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@H](C(=O)OC(C)C)[C@@H]3C2=O)cc1	101262021	GQAKSUCFVQTQEH-GUTXKFCHSA-N	476.532	2.312	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4c(F)c(F)cc(F)c4F)C(=O)[C@H]32)cc1	102846568	WYLIDOWQSVYIOH-WMZOPIPTSA-N	493.373	2.352	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223052524	RGLQLLSUQDTPBC-LJQANCHMSA-N	457.552	2.083	0	40	JEAB	
CCOc1ccc(N([C@@H](CC)C(=O)Nc2nnc(SCC(=O)OC)s2)S(C)(=O)=O)cc1	223253094	AMHYBYUOBLCQNJ-AWEZNQCLSA-N	488.613	2.385	0	40	JEAB	
CCN(Cc1nc(-c2cccs2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1	224594482	GZZKVXARDUUEER-UHFFFAOYSA-N	480.568	2.485	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1C	226060623	PKUUPRORMIENCS-UHFFFAOYSA-N	483.612	2.212	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	408616534	AEBSAJMNMVTAHC-UHFFFAOYSA-N	489.594	2.169	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1OC	408655157	LBXYKEMNRSAARF-HNNXBMFYSA-N	489.912	2.341	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408864173	STQLJSLPMVPMSO-JGZDWKDESA-N	479.558	2.482	0	40	JEAB	
C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cncs2)CC(=O)N1	643558239	ASMPYRNHCNDXPJ-CYBMUJFWSA-N	450.948	2.346	0	40	JEAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1	9112545	QFSXSRXJMYGXCQ-KSFYIVLOSA-N	493.557	2.026	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccc(Cl)cc2)c(C)c1	12080650	AGUBOEJECQVLDJ-LJQANCHMSA-N	479.986	2.045	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)CC1	12548096	FAJPTDRNVTVZEK-UHFFFAOYSA-N	471.539	2.295	0	40	JEAB	
CS(=O)(=O)N1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)CC1	12811387	SHNITGBSKBFXJP-SFHVURJKSA-N	456.524	2.281	0	40	JEAB	
O=C(CCc1nc(-c2ccsc2)no1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13126947	XYJFPDHSFDHSMT-UHFFFAOYSA-N	490.563	2.035	0	40	JEAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CN(C)S(=O)(=O)c3cccs3)cc2)C1	21339042	MAVNDOYGXJUSOJ-HNNXBMFYSA-N	471.626	2.428	0	40	JEAB	
CCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)ccc21	23298306	APDNWCLFINYDBE-UHFFFAOYSA-N	498.561	2.305	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)NC(=O)N[C@@H]1CC	24196842	LPUBXQJIQKNUKH-MRXNPFEDSA-N	499.973	2.190	0	40	JEAB	
COc1cc(CCNC(C)=O)c(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)cc1OC	30947897	FHHYMJYYPQPHKU-UHFFFAOYSA-N	459.524	2.333	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CSCc2noc(C)n2)NC(=O)N[C@H]1c1ccc(OC)cc1	32936154	PORRQHCJFBLSOJ-IBGZPJMESA-N	476.511	2.034	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CC1	35286893	RQKJOXYVKUMWOW-HXUWFJFHSA-N	458.603	2.044	0	40	JEAB	
COC(=O)CCN(CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1	48375138	XXZPQCDFDBUKRN-UHFFFAOYSA-N	489.594	2.020	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)cc1	56952775	ALARQBBYCNWXKR-UHFFFAOYSA-N	464.957	2.447	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	67689562	OHSOGLDPNYAMIB-DEOSSOPVSA-N	496.564	2.316	0	40	JEAB	
O=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1C1CC1)NC1CCN(C(=O)Nc2ccccc2)CC1	69950337	PNGQRDYVQSHATK-QHCPKHFHSA-N	475.549	2.275	0	40	JEAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)NCc1cccnc1	101472443	PEUICURDMZOMAZ-MAEOIBBWSA-N	479.002	2.252	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)/N=c2\sccn2Cc2ccccc2)c1	105382498	HHJHLVZQHOTKID-VHXPQNKSSA-N	486.619	2.426	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(I)cc2)cc1	224201555	KDNYENVRMWVQBI-UHFFFAOYSA-N	474.320	2.350	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224644248	PHBIGFTVJJHIEC-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	225390054	VZOSQVNFKPBWQH-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](CC[S@@](C)=O)NC(C)=O)CC[C@H]3O[C@@H]21	257294408	QTZLAZTYBXUJKB-OYYAEYNASA-N	492.638	2.434	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N[C@@H]1c1ccc(O)c(OC)c1	408732018	ODAVGSGZXDFIGR-VMOHIOPYSA-N	496.541	2.336	0	40	JEAB	
C[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cncs2)CC(=O)N1	643558240	ASMPYRNHCNDXPJ-ZDUSSCGKSA-N	450.948	2.346	0	40	JEAB	
Cc1ccccc1OCC(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)Cc1ccccc1OCC(=O)N(C)C2	2037946849	DWHXYISUMVELBP-XZOQPEGZSA-N	496.604	2.188	0	40	JEAB	
COC[C@@H](C)OC(=O)c1c(N)n(CCc2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12	2321970	UILDLLBRYYNBRS-CQSZACIVSA-N	483.550	2.249	0	40	JEAB	
Cc1c(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c(=O)n(-c2ccccc2)n1C	2649875	AXVZHLSNRUVSHU-UHFFFAOYSA-N	461.444	2.411	0	40	JEAB	
CCOC(=O)CNC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1	4056692	NECQHVSEAOAGCE-UHFFFAOYSA-N	483.575	2.463	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6600926	YXCUAEBOALMVSB-UHFFFAOYSA-N	471.514	2.325	0	40	JEAB	
CCN(C(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1Cc1ccco1)[C@H]1CCS(=O)(=O)C1	9054345	VMNWAHWDIUPMHE-WBVHZDCISA-N	475.596	2.498	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C	9222433	WIIZBZJWWLAHOQ-CYBMUJFWSA-N	496.593	2.181	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2cc(=O)n3cc(Br)ccc3n2)C1=O	9223724	YJPHATARNXTNGI-HXUWFJFHSA-N	471.267	2.153	0	40	JEAB	
COc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1OC	9255879	ZQPUAZJMYHGMJZ-QHCPKHFHSA-N	455.467	2.271	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NCCc1ccccc1	9382089	PYDMAEDNMIVSRE-UHFFFAOYSA-N	496.980	2.339	0	40	JEAB	
Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCC3(CC2)OCCO3)cc1	9416607	ODVILLGHBCUJGP-UHFFFAOYSA-N	458.583	2.031	0	40	JEAB	
O=C(CCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	10761734	YJUGQIXPPGGFBA-UHFFFAOYSA-N	452.479	2.202	0	40	JEAB	
CCOC(=O)CN1C(=O)[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)c2ccccc21	12413374	WLSNEQRAVQHCFH-GDNALLQQSA-N	493.585	2.322	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnnn3-c3ccc(Cl)cc3)CC2)cc1	12854050	SVPHFSROOFIZSF-UHFFFAOYSA-N	493.014	2.249	0	40	JEAB	
CC[C@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1	13502825	YDFYDBFABPQDLH-TZIWHRDSSA-N	477.558	2.211	0	40	JEAB	
COc1cc([C@@H]2C/C(=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2)cc(OC)c1OC	13577113	ISCUJEDRRMQNHB-JZYMCLRRSA-N	472.885	2.442	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)CC2)cc1	13669855	BYQKXAWCHVTFAS-HXUWFJFHSA-N	493.651	2.299	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1ccccc1F	13729085	UOPXQAYGTFOYPQ-UHFFFAOYSA-N	470.544	2.058	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1	17126745	ZUTGFVZQBAVPKW-UHFFFAOYSA-N	451.957	2.291	0	40	JEAB	
Cn1cc(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	17149091	VVVPIAVOBRACCN-UHFFFAOYSA-N	488.523	2.211	0	40	JEAB	
CCN1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19527909	CNXYLOYTRVEPGT-GCJKJVERSA-N	451.575	2.037	0	40	JEAB	
CC(C)CCN(C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23079955	GCRBLNBROWISAH-XDHUDOTRSA-N	485.610	2.000	0	40	JEAB	
CC(C)c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O	34049000	DJUKMHIJCDJSIJ-GUFYHEMZSA-N	467.519	2.377	0	40	JEAB	world
COc1ccc([C@@H]2OC[C@H]3O[C@H](Oc4ccc5c(C)cc(=O)oc5c4)[C@H](NC(C)=O)[C@@H](O)[C@H]3O2)cc1	77303610	IJZBRUAYYUKOIJ-VERSSBKUSA-N	497.500	2.194	0	40	JEAB	in-vitro
CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@@H]3C2=O)cc1	101272407	WEVQQWFCXHVBLT-OALUTQOASA-N	462.422	2.357	0	40	JEAB	
O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc(O)c1CN1CCN(c2ncccn2)CC1	101373874	DCPCCRVNPPSVNI-UHFFFAOYSA-N	496.999	2.433	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3C=C(C)[C@@H](n4[nH]c(=O)n(Cc5ccccc5)c4=O)C[C@@H]3C2=O)cc1	102533820	ZSJHJZNFPDLKGH-ACRUOGEOSA-N	460.490	2.092	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O	222862915	VNZZMNQJUUCDHV-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223987502	SZIOUWQFNCVRSC-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)c1	408615392	PVHDAPZPKGNILS-GOSISDBHSA-N	461.540	2.009	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)c(Cl)c1	408635365	AALHNZRAPGANHR-UHFFFAOYSA-N	458.920	2.299	0	40	JEAB	
Cc1cc2[nH]c(=O)cc(C)c2cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	521396897	WVIPVRJNDZWQGP-UHFFFAOYSA-N	484.578	2.484	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1	3407689	WTXGQGHAQDAFCU-MASHWEEQSA-N	473.338	2.448	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1	8897333	VYKMGCDVMVUPDI-UHFFFAOYSA-N	461.609	2.450	0	40	JEAB	
O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1	9126038	SYIDVCUPTGWRMX-UHFFFAOYSA-N	494.602	2.441	0	40	JEAB	
COc1cc(OC)c(OC)cc1/C=c1\sc2nnc(-c3ccc(OC)c(OC)c3)n2c1=O	9187933	ROAJEZZJRHADQY-GRSHGNNSSA-N	455.492	2.409	0	40	JEAB	
O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1	9508640	DZYNZTJVMXRKNN-HXUWFJFHSA-N	492.605	2.466	0	40	JEAB	
CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1	9509116	NPNAWSXWVNDNLG-UHFFFAOYSA-N	464.613	2.476	0	40	JEAB	
C[C@@H]1CN(C(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)C[C@@H](C)O1	9519728	ZHCPQYXDMCKZBX-QZTJIDSGSA-N	461.584	2.063	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1Br	9547710	SVWDDVBEJVGQCI-GFCCVEGCSA-N	495.355	2.328	0	40	JEAB	
CCN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1	9662654	FDGCPWRVKNQUDM-SFHVURJKSA-N	457.581	2.457	0	40	JEAB	
CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@H]32)cc1	9675757	OSJCHLQUFQZYBX-UXHICEINSA-N	453.455	2.034	0	40	JEAB	
COc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	10532084	GEUNTDURUOLGGC-AWEZNQCLSA-N	456.480	2.470	0	40	JEAB	
CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1	12264012	KFNAPMDPPCWOGU-IBGZPJMESA-N	490.607	2.463	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)N(C)C)cc1	12525628	ROOGCQZWLZHSTK-JOCHJYFZSA-N	487.626	2.184	0	40	JEAB	
Cc1cc(NC(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)n(-c2ccccc2)n1	12587299	ABEDEICOIUAMTE-HNNXBMFYSA-N	460.585	2.017	0	40	JEAB	
COc1ccc(-c2n[nH]c(SCC(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)n2)cc1	12684678	LOEVZAVHDZFIBT-OAQYLSRUSA-N	452.496	2.071	0	40	JEAB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccc(C(N)=O)cc1	12847374	ZSMZMYMZPHDTDQ-HNNXBMFYSA-N	459.524	2.144	0	40	JEAB	
C[C@H]1OC(C)(C)O[C@H]1[C@@H]1CNc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2N1C(=O)c1cccnc1	13133216	FJTPXNZVTDBLEX-IVMMDQJWSA-N	470.530	2.130	0	40	JEAB	
COCCNC(=O)[C@H](c1cccnc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21	13150771	JHEHRJKMZZRIFH-DEOSSOPVSA-N	458.522	2.359	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CCNC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	16031464	HXSMEGJHMUCVEG-FUHWJXTLSA-N	452.511	2.183	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C1CCCC1)N1CCN2CCC[C@@H]2C1)OCCO3	19292491	SVXBMYNZMKAKJQ-WZONZLPQSA-N	477.569	2.270	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1	22250197	OUHIGSOWZQXBRH-UHFFFAOYSA-N	467.931	2.337	0	40	JEAB	
Cc1nn(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1S(=O)(=O)N1CCCCC1	22798863	ISRHNTRVYIORCG-UHFFFAOYSA-N	475.615	2.179	0	40	JEAB	
COc1cc2[nH]c3c(=O)n(CC(=O)N4CCN(C5CCCCC5)CC4)cnc3c2cc1OC	23126008	RRHHQVRJGSQEHF-UHFFFAOYSA-N	453.543	2.372	0	40	JEAB	
CCOC(=O)C1=C(CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)NC(=O)NC1	23703032	RIUDPFCWOQLNJP-UHFFFAOYSA-N	461.872	2.396	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CCc4ccccn4)CC3)c2c1	36354441	SZHHGTZUKBMAKL-XMMPIXPASA-N	479.537	2.352	0	40	JEAB	
COC(=O)[C@H](C[C@]1(O)c2ccccc2N2C(=O)[C@H](CC(C)C)N[C@H]21)n1cnc2ccccc2c1=O	96295982	XSMFFOWECZCAFL-WYWSTJKSSA-N	476.533	2.079	0	40	JEAB	biogenic,in-vitro
COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1I	214642474	LSQFCIQBHLSMOL-NTEUORMPSA-N	488.303	2.195	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1N1CCCC1=O	223864310	IYXANUQEHLKCHA-AWEZNQCLSA-N	452.554	2.265	0	40	JEAB	
COC(=O)c1ccc(CS(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	224396156	QSEJFCHLOUBXJF-UHFFFAOYSA-N	496.607	2.146	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC3)c2)CC1	224793051	QKYPOOXJBPQRAB-UHFFFAOYSA-N	456.612	2.149	0	40	JEAB	
COCCOc1ccc(C(=O)N2[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]2c2ccccc2)cc1	257310618	UFXDKPZMCRODMC-VABKMULXSA-N	453.539	2.261	0	40	JEAB	
COCCNC(=O)c1nnc2n1CC[C@@]1(CC2)CCN(C(=O)c2cccc(OC(C)C)c2)C1	1565556567	NSJDRQCNPLLKIE-XMMPIXPASA-N	455.559	2.310	0	40	JEAB	
O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2	4237446	RMXOOJPTMYRWOI-DZGCQCFKSA-N	466.412	2.461	0	40	JEAB	biogenic,in-vitro
CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)n(C)c1C	4438469	AQQCXDMXFHJVGK-KNAVFWENSA-N	481.596	2.111	0	40	JEAB	
CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6074978	YQLCNVVRGGZOCG-KRWDZBQOSA-N	471.539	2.421	0	40	JEAB	
CC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)c(OC)c1	6631757	SCWZWEAHRDFLER-AWEZNQCLSA-N	475.571	2.326	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCC2=CCCCC2)c1	8684091	XAIIQNLEFFEZKH-NRFANRHFSA-N	463.600	2.163	0	40	JEAB	
O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	8684386	NHCHUVQMNXXYHM-UHFFFAOYSA-N	479.864	2.180	0	40	JEAB	
Cn1cnc2c1c(=O)n(CC(=O)N1N=C(c3ccc(Cl)cc3)C[C@H]1c1ccco1)c(=O)n2C	8745941	VMIXRUGGSBAIRI-INIZCTEOSA-N	466.885	2.058	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8763185	QQTKBTJDLPNOOS-OEYYQIPYSA-N	474.462	2.302	0	40	JEAB	biogenic
CSCC[C@@H](C(=O)OCC(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O	9439697	UQBLNMNGBADMBE-INIZCTEOSA-N	456.476	2.315	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C	9631684	JLLLUVATOUZQCU-UHFFFAOYSA-N	478.523	2.072	0	40	JEAB	
COc1cccc([C@@]2(C)NC(=O)N([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1	9780612	RXJWFQNESPXGGA-VOIUYBSRSA-N	452.511	2.326	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C	10119278	DVNFJFVVEHOXNL-MRXNPFEDSA-N	466.581	2.164	0	40	JEAB	
C[C@@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C[C@@H](C)O1	10248493	GJYLMKBRGHTJKP-ZIAGYGMSSA-N	486.623	2.449	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCCCc1ccccc1	12528933	UMWTYNRAMPCPMV-HXUWFJFHSA-N	464.609	2.379	0	40	JEAB	
C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1	13031424	XTMHMRXQPLVJGD-INIZCTEOSA-N	465.597	2.093	0	40	JEAB	
O=C(CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)Nc1nccs1	13728517	RKTCGAKMQFMUAJ-UHFFFAOYSA-N	454.556	2.440	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)OCCO2	14397294	OSKWJMLJGXZSTB-UHFFFAOYSA-N	473.551	2.489	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	16033758	BDQOOIWUMIKDSI-XQNUDUSMSA-N	487.343	2.098	0	40	JEAB	
O=C1NCCC[C@H]2c3c(cc(Br)c(O)c3Br)O[C@]12N1CCOCC1	19858012	BGQRLZNCFLCUPZ-FVMDXXJSSA-N	462.138	2.332	0	40	JEAB	
CCCCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)cc1	20554770	XJJDZXXZIYNQCN-IBGZPJMESA-N	480.613	2.359	0	40	JEAB	
O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC(=O)NC[C@H]1COc2ccccc2O1	22786253	NBRXHKAUPQUOMX-KRWDZBQOSA-N	481.578	2.080	0	40	JEAB	
Cc1cc(C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccc(F)cc1	22793757	VFWCLMHRGYLWDD-QFIPXVFZSA-N	461.603	2.474	0	40	JEAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O	23817908	HRIGTYVJRREORL-XMMPIXPASA-N	454.502	2.148	0	40	JEAB	
CC(=O)N[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(C)C	23979764	BMSQKCIHNMTPTI-MRXNPFEDSA-N	469.913	2.352	0	40	JEAB	
COc1ccc(-n2c(=O)c3ccccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)c(OC)c1	34722481	JRDYSUMOWUDDLJ-UHFFFAOYSA-N	456.458	2.226	0	40	JEAB	
Cc1noc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c2ccccc2)n1	58313990	UGDYUVDLUMVIDI-SFHVURJKSA-N	459.528	2.289	0	40	JEAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@@H]2C1=O)Nc1ccc(F)cc1	101262503	UPDRMJKKSURTCA-UWIUWTRSSA-N	457.508	2.323	0	40	JEAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	102378797	HXVMPDVCSOFAAA-HCIHMXRSSA-N	459.458	2.413	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)cc1S(=O)(=O)N1CCCC[C@H]1C	245228304	OTQYAPKQFHZNCE-UYAOXDASSA-N	465.616	2.195	0	40	JEAB	
COc1cc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)ccc1OCCN(C)C	257202090	AKJZYMBLXHWKNJ-ZEQRLZLVSA-N	454.615	2.003	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CC[C@](O)(CN4CCN(c5ccccc5)CC4)C3)CC2)c1	257248478	JDVITPQDXRPSME-NDEPHWFRSA-N	480.653	2.286	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)c2ccccc2O1	260737230	KMRPWNMSIJDGLO-JTSKRJEESA-N	488.562	2.372	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc(C(=O)OC)c1	408629397	AKHHOVCJQQCBRX-UHFFFAOYSA-N	454.888	2.318	0	40	JEAB	
C[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)c1ccccc1	408662689	XLHNINKYFWTUDL-RHSMWYFYSA-N	488.338	2.363	0	40	JEAB	
O[C@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2ccc(OCCN3CCOCC3)cc2)C1	585273574	QOMCACCGTYVFIK-NDEPHWFRSA-N	480.653	2.157	0	40	JEAB	
Cc1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C	2637362	JZNSREIFBHFFAI-UHFFFAOYSA-N	460.552	2.439	0	40	JEAB	
COc1ccc(CC(=O)NC2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1OC	4411303	IUQIEDPEDNTNAP-UHFFFAOYSA-N	469.538	2.237	0	40	JEAB	
CCCN(C[C@@H]1COc2ccccc2O1)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	9245415	QCTCNNZWARFAFN-QGZVFWFLSA-N	480.608	2.390	0	40	JEAB	
CCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OC)C3)cc1	9325358	BVJLSWQLALSMDW-UHFFFAOYSA-N	451.526	2.017	0	40	JEAB	
CCOCCCNc1nc2c(c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)n1C	9424958	OQFULOXMEJIFBP-UHFFFAOYSA-N	450.337	2.083	0	40	JEAB	
COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)NCCc1ccccn1	9835272	BUMPPVNAZXPDCN-UHFFFAOYSA-N	469.519	2.270	0	40	JEAB	
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1	9951261	BZPNBJMGNGKACY-UHFFFAOYSA-N	462.539	2.399	0	40	JEAB	
Cc1ccc(OC[C@H](O)Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10386148	URPUANMVPUJBPG-HXUWFJFHSA-N	477.565	2.127	0	40	JEAB	
CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1ccc(F)c(F)c1F	12548917	RRCMMIPBNKZYTC-UHFFFAOYSA-N	484.500	2.397	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCn3nc(C)cc3C)c2c1	12798381	MBDWTYOIVYIDIY-UHFFFAOYSA-N	459.572	2.192	0	40	JEAB	
CCOC(=O)C1=C(CSc2nnnn2-c2ccccc2OC)NC(=O)N[C@@H]1c1ccco1	15411154	JTHQOIQDFWIVMP-QGZVFWFLSA-N	456.484	2.227	0	40	JEAB	
O=C(CSc1nn2c(=O)c3c(nc2s1)CCN(C[C@H]1CCCO1)C3)N1CCCCCC1	15414351	JSCNRMNLNDMGBP-OAHLLOKOSA-N	463.629	2.183	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)sc(C)c1C	16051039	DHKAVIFNDVBLJR-GFCCVEGCSA-N	493.563	2.151	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)CC1	16992699	KMUFAVKTHHUKCH-LJQANCHMSA-N	499.568	2.210	0	40	JEAB	
COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ncccc32)cc1	17041875	SWQVQCYOPIGKEZ-UHFFFAOYSA-N	458.474	2.340	0	40	JEAB	
O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCN(c2ccccc2F)CC1	21024054	VWARWSFAWPBSQF-UHFFFAOYSA-N	450.449	2.185	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)CC2=O)c(OC)c1	23077552	DDDKOJWIHZWSBE-QZTJIDSGSA-N	497.548	2.464	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1	23845814	AEVHJHHYZYNHGC-NRFANRHFSA-N	474.311	2.319	0	40	JEAB	
CN1CCN(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2nc3ccccc3nc21	25091227	GSIWUQSYTLVIBM-VWLOTQADSA-N	456.506	2.196	0	40	JEAB	
CCc1nnc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2CC)s1	28211998	KCMHOLJVNFWSIC-LLVKDONJSA-N	489.583	2.490	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)Nc1c(O)cccc1C(=O)O	31159786	IVYXJYNRIKSGRV-HKUYNNGSSA-N	469.494	2.180	0	40	JEAB	biogenic,in-vitro
CCn1c(CN2C(=O)C(=O)N(C3CCCC3)C2=O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	31645667	GJVYKUCUXAWBRD-UHFFFAOYSA-N	487.582	2.464	0	40	JEAB	
CCN(CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1	31657903	BRRYGFUIUIEAFC-JOCHJYFZSA-N	459.612	2.390	0	40	JEAB	
Cc1ccc(C)c(N2CCN(S(=O)(=O)c3nn(C)cc3C(=O)n3nc(C)cc3C)CC2)c1	57478127	XKPYSLZEYDCHFX-UHFFFAOYSA-N	456.572	2.050	0	40	JEAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)NCCc1ccccc1	101480308	KJHMEHQCGZNGJA-OYRHEFFESA-N	457.596	2.246	0	40	JEAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(CCc3ccncc3)CC1)cn2CC(=O)O	106472752	TWWLXVABQUUOCJ-HSZRJFAPSA-N	452.511	2.116	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222563462	JDNIDYBXKILHQE-OAHLLOKOSA-N	479.986	2.472	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O	223248882	JURHSYPDNROXJX-UHFFFAOYSA-N	495.623	2.270	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224378430	UBQGSAIZRBWQGI-NRFANRHFSA-N	478.590	2.382	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cc[nH]n3)CC[C@@H]2Oc2cccc(Br)c2)CC1	257207707	BIWOVNUHSCFOTQ-JXFKEZNVSA-N	490.402	2.246	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CCc3cnn(C)c3)CC[C@@H]2Oc2cccc(Cl)c2)CC1	257251189	JPTQSPBFDHKTTP-REWPJTCUSA-N	488.032	2.466	0	40	JEAB	
CC(=O)N(C)[C@H]1CC2(CCN(C(=O)c3ccc(OCCN4CCCC4)cc3)CC2)OC[C@]1(C)O	257287708	PRESOYBHZIDYGR-ZCYQVOJMSA-N	473.614	2.154	0	40	JEAB	
O=C1CO[C@@H](C(=O)NS(=O)(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)N1	257289127	PXBKGVJQJKVKKR-HZPDHXFCSA-N	473.732	2.164	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)cc1	408595332	HJRAWCJLDHMRKQ-SFHVURJKSA-N	473.530	2.465	0	40	JEAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCO3)CC2=O)cc1)NCc1ccccc1	408615614	RGGDKTRUVUBRNJ-UGKGYDQZSA-N	451.523	2.030	0	40	JEAB	
C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704176	KQSROPAVKMSUDI-MRXNPFEDSA-N	463.531	2.100	0	40	JEAB	
Cc1ccc(C2=NO[C@H](CNC(=O)[C@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)C2)cc1C	1556329646	FKHTYFSLYAHZDB-ZRCGQRJVSA-N	453.514	2.256	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2N)c1	3319238	MBYOSDFNLWPHIN-QAPCUYQASA-N	480.660	2.476	0	40	JEAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)Cc3ccc4c(c3)OCO4)n2)cc1	7060712	VUVQLHAONZEXSB-UHFFFAOYSA-N	492.536	2.165	0	40	JEAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C2=O	8938478	LNECQIZBOTWIBU-CWTRNNRKSA-N	456.952	2.030	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1	9517046	KSAZWHWEBKERMU-UHFFFAOYSA-N	487.987	2.280	0	40	JEAB	
COc1ccc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N1CCCCC1	9562562	AWPVMOGFFCEBOM-QZTJIDSGSA-N	477.583	2.374	0	40	JEAB	
C[C@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc(-n2cncn2)cc1	9575430	FYNSKZWKOOTVBQ-JXFKEZNVSA-N	455.540	2.216	0	40	JEAB	
O=C(NCCCn1ccnc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2	9708606	USDNXRFKKMVVGV-UHFFFAOYSA-N	473.580	2.231	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)c1	10443207	YXSGKDWBSFHAJK-UHFFFAOYSA-N	457.508	2.104	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(COC(=O)C3=CN4CCS(=O)(=O)N=C4C=C3)cc2)cc1	11014376	PWLYTLXNUJVQQL-UHFFFAOYSA-N	467.503	2.488	0	40	JEAB	
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCOCC3)nc2)cc1	11129898	ZGZQEBZQRKRTOP-GOSISDBHSA-N	458.584	2.411	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)c(OC)c1	11906652	URUMKCVLMGIKDI-UHFFFAOYSA-N	456.542	2.443	0	40	JEAB	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1	12180268	PSHGHCCKPCZZLH-HNNXBMFYSA-N	450.904	2.092	0	40	JEAB	
Cc1c(C)c2ccc(OCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc2oc1=O	13609519	RJPVAVRZJUFVSS-HSZRJFAPSA-N	478.501	2.299	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1	14093019	JJVLNBDKPJODRJ-QHCPKHFHSA-N	452.467	2.212	0	40	JEAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc(Br)cc1	15385179	ALKMJLZBKYSYDM-UHFFFAOYSA-N	498.374	2.241	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(C)cc3)CC2)cc1C	15884122	NHTZZBXSNBAQGB-UHFFFAOYSA-N	479.566	2.347	0	40	JEAB	
O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	16174019	XOUFIZMIFYFCQO-UHFFFAOYSA-N	470.526	2.019	0	40	JEAB	
CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1	24136650	APBGGFIAXKCXOB-UUOWRZLLSA-N	496.633	2.419	0	40	JEAB	
COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H](C)O)cc1OC	32738738	KLIXVVWQYKRXLP-OAHLLOKOSA-N	457.552	2.246	0	40	JEAB	
NC(=O)[C@@H]1CCCN1C(=O)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1	40150928	VPSKLPDPLWRZPE-QFIPXVFZSA-N	472.549	2.263	0	40	JEAB	
COc1cc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)cc(OC)c1OC	67336772	NFTSUFMYDJUDCK-UHFFFAOYSA-N	458.446	2.407	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)c(F)c1	89292069	VBUDEDHDEUKQRL-HXUWFJFHSA-N	465.591	2.109	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222602786	CQJCKAZCMCMZEP-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1N1C(=O)CCC1=O	223254671	UWDNMZRRKFEIGF-UHFFFAOYSA-N	457.552	2.476	0	40	JEAB	
COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1	224061424	TZQAOPBIDQYUIQ-KRWDZBQOSA-N	499.589	2.316	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(C)(=O)=O)c(OC)c1	225028910	MQOKALGGFDFXSY-UHFFFAOYSA-N	451.526	2.022	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225450342	NMAQSIZKAWEEGK-OAHLLOKOSA-N	482.400	2.378	0	40	JEAB	
COc1ccc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C(=O)Cc3cccc(F)c3)CC2)cc1	585106514	HECCRXNKJJOURN-UHFFFAOYSA-N	478.524	2.108	0	40	JEAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)CNC(=O)c1ccc(Br)o1	2620451	VHVCXMATZLWTJY-UHFFFAOYSA-N	486.706	2.066	0	40	JEAB	
O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	8752706	XQARYFSGMHFROL-UHFFFAOYSA-N	483.999	2.027	0	40	JEAB	
Cc1ccc2nc(COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)n2c1	8883003	FEKCWJNPXJWQQU-UHFFFAOYSA-N	477.926	2.034	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCCc1ccccc1	9304870	MKXZVINMEXHUHS-PKOBYXMFSA-N	461.559	2.090	0	40	JEAB	
Cc1nn(Cc2nc(N)nc(Nc3ccccc3)n2)c(C)c1S(=O)(=O)N1CCC(C)CC1	9516402	UPEGNHGKPOITSU-UHFFFAOYSA-N	456.576	2.480	0	40	JEAB	
O=C([C@@H]1CCCN1C(=O)c1cccs1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9684859	QJTYAMPTDSBOAO-FQEVSTJZSA-N	473.620	2.375	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1	10059499	POJAPISZKHSUAE-CYBMUJFWSA-N	487.987	2.035	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCc4ccccc43)c2)C[C@@H](C)O1	12660592	LMQMWRFAGYWRIS-CALCHBBNSA-N	458.536	2.231	0	40	JEAB	
C[C@@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12749425	CQBBXCHLOCFKOZ-JTSKRJEESA-N	478.549	2.123	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)c(=O)[nH]c1=O	12882145	FTQZVLGPLVCBSC-UHFFFAOYSA-N	466.317	2.316	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccc(I)cc1	12894968	NTMFKFOUBKYILS-UHFFFAOYSA-N	499.374	2.377	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O	13068734	CURPFRMKKBBJOV-UHFFFAOYSA-N	492.598	2.309	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N1CCN(C)CC1	13593663	DUSBETSVXILJKT-OOULBGLYSA-N	458.628	2.340	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c1	15927871	BBFPMSVIONSKSL-UHFFFAOYSA-N	454.552	2.006	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccc(OC)cc1OC	19817905	ZHDVTCDVDIZFOZ-FGZHOGPDSA-N	484.528	2.371	0	40	JEAB	
COC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccco1	19818160	BDRJULIGYSVTSN-SJORKVTESA-N	450.417	2.437	0	40	JEAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)Cc1cccs1	21242248	FPOGBLOHULMPQX-PIGZYNQJSA-N	495.406	2.284	0	40	JEAB	
C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1	22130754	YCSZZUBJROMVEE-AWEZNQCLSA-N	456.568	2.209	0	40	JEAB	
COC(=O)c1nn(CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c(=O)c2ccccc12	24527664	WSUGZXKVVLKZPS-UHFFFAOYSA-N	498.605	2.445	0	40	JEAB	
CC[C@H](c1nnc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1Cc1ccccc1)N(C)C	24762673	AFBKBOWXKNANFW-ZWKOTPCHSA-N	465.645	2.077	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4ccn[nH]4)c3)cc2)CC1	24886057	SVNONWLTZYQHMN-UHFFFAOYSA-N	453.524	2.182	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1	32737926	AMNAUDXGKVVCCR-KSFYIVLOSA-N	485.566	2.219	0	40	JEAB	
CCOC(=O)C1=C(CN(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)NC(=O)N[C@@H]1c1ccccc1	32819964	MXMIMHXETXILPR-LAUBAEHRSA-N	473.551	2.140	0	40	JEAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CC)CC)nnc12	33292157	HGGURMVUKVQPBE-OAHLLOKOSA-N	458.588	2.310	0	40	JEAB	
CCOCCCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	33939937	DBYRJUVDNRHPKZ-DZHOPUFKSA-N	475.630	2.173	0	40	JEAB	
C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O	34715029	XUPQAPJXWPHOBM-WJDWOHSUSA-N	465.325	2.356	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(OCC(N)=O)cc4)c3C)C2=O)o1	34718537	CVGLNIOWDOSZEZ-JAIQZWGSSA-N	492.488	2.431	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1	35485630	SSFUJXVYTPCDRT-OAWZGRKZSA-N	497.573	2.393	0	40	JEAB	
NC(=O)N1CCc2cc(S(=O)(=O)N3CCC(NC(=O)CCc4ccccc4)CC3)ccc21	48373866	DAYSUIUKBFZOQU-UHFFFAOYSA-N	456.568	2.030	0	40	JEAB	
CCN1CCN(c2nc3ncn(CC(=O)NCc4ccccc4Br)c(=O)c3s2)CC1	67225956	LIPQKBFPUKTTEN-UHFFFAOYSA-N	491.415	2.074	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc2ccc(S(=O)(=O)N(C)C)cn12	95944731	PVKDPUDPCPEICM-UHFFFAOYSA-N	465.557	2.076	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223629592	GLSKDBLTRUDMKD-SFHVURJKSA-N	471.579	2.473	0	40	JEAB	
COc1ccccc1N(CCCC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O	225276855	OZRWYGREPIEZKI-UHFFFAOYSA-N	469.585	2.276	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(Cl)c2C)CC1=O	408650497	BBJKUMNSRMTGDL-AWEZNQCLSA-N	489.912	2.341	0	40	JEAB	
CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)NC(C)C	408700817	MLLBYPOTEZRBGA-UHFFFAOYSA-N	489.594	2.459	0	40	JEAB	
CN1C(=O)N/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409190392	YDZSZKBIFULRRN-XBXARRHUSA-N	470.004	2.124	0	40	JEAB	
COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccc(OC)c3O[C@@H](C)C(=O)O)C2=O)cc1	409252459	RXUAHXQTPDEXSW-MFVBVHDHSA-N	469.450	2.087	0	40	JEAB	
O=C1CN(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)C2(CCCCC2)C(=O)N1	8751597	CEGSZNOYBPNWHU-UHFFFAOYSA-N	453.568	2.484	0	40	JEAB	
CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)C)CC1	9109017	LPRHDKVWFZMSMR-QMMLZNLJSA-N	462.660	2.324	0	40	JEAB	biogenic
CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@]12C(=O)N(CC(=O)OCc1ccccc1)c1ccccc12	9349760	FZNWQTFAXYTGGK-SANMLTNESA-N	488.500	2.220	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1	9353538	VJWFZFWMKPVOGT-UHFFFAOYSA-N	453.528	2.030	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	9460397	UBPDFMAQWCQSMK-LJQANCHMSA-N	484.578	2.264	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)no1	9525919	VTRXQIKRDNJQII-LJQANCHMSA-N	476.489	2.177	0	40	JEAB	
CNC(=O)[C@@H]1CN(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c2ccccc2O1	9531061	OUKHQHOKBPFDRV-LVXARBLLSA-N	472.501	2.147	0	40	JEAB	
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O	9603236	ORZORCIJCZEQAX-XMMPIXPASA-N	495.923	2.155	0	40	JEAB	
CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1	9662651	LTUTZJJQJWGXGN-MRXNPFEDSA-N	461.540	2.262	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)ccc1C	9713872	MGRYDDUWZOYSLE-UHFFFAOYSA-N	483.612	2.293	0	40	JEAB	
Cc1cc(N2CCN(C(=O)[C@@H](NC3=NS(=O)(=O)c4ccccc43)C(C)C)CC2)nc(C(C)C)n1	11077364	SFUCXJUGNVIIAI-NRFANRHFSA-N	484.626	2.320	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)CC1	11696141	OBIWBHRTCSTJLY-LJQANCHMSA-N	481.578	2.071	0	40	JEAB	
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	12682158	FGQJUNTZMSHSPP-QFIPXVFZSA-N	495.601	2.440	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NCc3ccco3)CC2)cc1	12770196	AODWASIMSHWYQQ-INIZCTEOSA-N	462.524	2.131	0	40	JEAB	
CCOc1ccc(NC(=O)Cn2nc(-c3cccs3)oc2=O)cc1S(=O)(=O)N1CCCC1	12872594	QOJKEEVVZKVXIL-UHFFFAOYSA-N	478.552	2.387	0	40	JEAB	
COc1ccc(CCNC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC	12881392	XGHLLJAPHKKWJR-UHFFFAOYSA-N	451.520	2.102	0	40	JEAB	
O=C(c1ccccc1)c1ccc(OCC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1	16044516	UCCBJXMDEQTFLF-IRLDBZIGSA-N	457.548	2.491	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3CN3CCOCC3)cc2)C[C@@H](C)O1	18214000	CNOUBRXJKLAHRT-WOJBJXKFSA-N	487.622	2.247	0	40	JEAB	
COc1cc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc(OC)c1OC	20035392	WSLJYRFGWXGQRY-RMFUMNGISA-N	453.476	2.237	0	40	JEAB	
CC(=O)c1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1	21866175	OANORVILIMJKQW-IBGZPJMESA-N	497.411	2.398	0	40	JEAB	
COc1ccc(CCn2nnnc2[C@H](c2cccc(OC)c2OC)N2CCN(C)CC2)cc1OC	22930007	KAPSCFCEPUWSDC-QHCPKHFHSA-N	482.585	2.287	0	40	JEAB	
C[C@H]1CN(CCc2ccccc2)c2nc3c(c(=O)n(CC(=O)c4ccccc4)c(=O)n3C)n2C1	23989694	MXWDMJOKVPAKII-SFHVURJKSA-N	457.534	2.478	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1	25052726	FMXVMDBBRFLINC-LPHOPBHVSA-N	494.591	2.068	0	40	JEAB	
CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCNS(=O)(=O)c1cc(C)ccc1C	25129927	OOYLFRQDNZWGTO-MRXNPFEDSA-N	459.634	2.344	0	40	JEAB	
Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c1	28443102	VJCHZHKRJSPCRG-UHFFFAOYSA-N	479.533	2.414	0	40	JEAB	
COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc(Cl)cc1Cl)C(=O)OC	31808488	HTZWRPJBXAZPOU-YOEHRIQHSA-N	455.298	2.478	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)c1C	34853946	ZBEGZNBDRDSKNX-UHFFFAOYSA-N	473.595	2.272	0	40	JEAB	
O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	39984211	AQAVYURMFPQEPK-UHFFFAOYSA-N	471.869	2.059	0	40	JEAB	
CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(C)cc1	39986835	XGXZVVZVUPETBW-UHFFFAOYSA-N	459.568	2.079	0	40	JEAB	
O=C(NCC1CC1)[C@@H]1CCCN(C(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1	40150116	ORBRFTIHKIOVPD-CQSZACIVSA-N	460.625	2.471	0	40	JEAB	
CCOc1ccc(-c2noc(Cn3cnc4c(nnn4-c4ccc(OC)cc4)c3=O)n2)cc1OC	44166610	HEPUTSHGDPPVJW-UHFFFAOYSA-N	475.465	2.491	0	40	JEAB	
CCOCCN(C[C@H](C)C(=O)OC)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	58326478	PBAFPSBZRHFMAX-HNNXBMFYSA-N	476.542	2.040	0	40	JEAB	
O=C(Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1)[C@@H]1CCCN1S(=O)(=O)c1cccs1	62166167	PODQARWISAACLG-ZBFHGGJFSA-N	487.563	2.443	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1	67287032	BHHHBWIBQOTIQA-HXUWFJFHSA-N	468.583	2.192	0	40	JEAB	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1O)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(c4ccccc4O)C(=O)[C@@H]3[C@H]12	100568410	LCAQLWJRGUQMJA-KRYCRENQSA-N	456.454	2.071	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O	100778147	KAMZZEXAJMOTQQ-RJESQKRESA-N	472.545	2.394	0	40	JEAB	biogenic
CCOc1ccc(NC(=O)CN(C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1OCC	102608058	XFDCXOQUBNCCQD-HDICACEKSA-N	457.527	2.222	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	222819230	FFVXFRWLTJEMMJ-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225397527	INGIQELIUJAXCH-OAHLLOKOSA-N	495.985	2.041	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260728293	AHAFLHMPFYBENK-NZQKXSOJSA-N	485.606	2.201	0	40	JEAB	
CCN(CC(=O)N1C[C@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(Cl)c1	260737015	JPJVVWCXXBGUMG-LJQANCHMSA-N	482.942	2.326	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1	409242434	NLYSCWPTPVOKOP-UHFFFAOYSA-N	459.568	2.398	0	40	JEAB	
CC(=O)N1CCN(Cc2cccc(OCCn3cncn3)c2)C[C@](O)(COc2ccc(C)c(F)c2)C1	585282032	GDDUYHIUOOVEKH-AREMUKBSSA-N	497.571	2.279	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1OC	1775968641	IQCPDFAQGYVNGA-HXUWFJFHSA-N	460.508	2.349	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCOCC2)c1	3240977	UDVWCDAERYLNND-UHFFFAOYSA-N	452.916	2.181	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8443183	ZETMNFXFRLVPGZ-ZNQKWNQWSA-N	464.499	2.233	0	40	JEAB	
COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12	8762267	JSXRMPIBRXNXDC-LBPRGKRZSA-N	453.904	2.025	0	40	JEAB	
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9114535	POQSBNKAOHXHMS-UHFFFAOYSA-N	478.578	2.360	0	40	JEAB	
O=C(NCCC(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	9468796	MREBRZYPIROUOT-UHFFFAOYSA-N	459.524	2.001	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCCO3)C1=O	9513294	ZHUXOEOGCOALJM-SGANQWHYSA-N	478.505	2.379	0	40	JEAB	
O=C(NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1CCCCCC1	9577954	NYOZUULHPPTIMD-GOSISDBHSA-N	457.980	2.032	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(OC)c(S(N)(=O)=O)c2)ccc1Cl	9703977	MRRNSHVDDTXPPH-UHFFFAOYSA-N	475.976	2.279	0	40	JEAB	
COc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)cc1OC	9851705	BKGPCDTUASKYAD-UHFFFAOYSA-N	459.510	2.249	0	40	JEAB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(NC(=O)c2cc(OC)cc(OC)c2)C1=S	9892294	QGOWLFQUJOWOIN-SFHVURJKSA-N	474.514	2.334	0	40	JEAB	
CCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12	11866975	ZXLDMNUMSIQRHW-CJAUYULYSA-N	456.539	2.312	0	40	JEAB	biogenic
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](O)[C@H]3[C@H](C[C@@H](C)[C@@H]12)OC(=O)[C@H]3CN1CCCCCC1	12296189	GZVMKFUJYSPWJA-ZQMNTZRJSA-N	465.587	2.311	0	40	JEAB	biogenic
Cc1ccc(-n2cnnc2SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(C)c1	12537076	VVKNYCFVBFSDSJ-QFIPXVFZSA-N	493.589	2.487	0	40	JEAB	
CC[C@@H](C(=O)NCCC(C)C)N(Cc1cccc(OC)c1)C(=O)c1snc(C(N)=O)c1N	12637490	GGUUDNTXSPQRJQ-INIZCTEOSA-N	461.588	2.416	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1C(N)=O	12815214	DOROKSKOZBRSRO-UHFFFAOYSA-N	458.462	2.182	0	40	JEAB	
CCCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)C1=O	12864849	JLQRIGPCBMQBKC-DVECYGJZSA-N	487.578	2.433	0	40	JEAB	
CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C1=O	12999569	YILJFTUUNNCECG-QFIPXVFZSA-N	458.540	2.123	0	40	JEAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)CN2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O	13032074	REEIJYJBZICZTQ-UHFFFAOYSA-N	470.618	2.120	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(CCOc4ccccc4)CC3)cc2)C[C@@H](C)O1	13102098	NUKVLMCZDQXHGH-OYRHEFFESA-N	487.622	2.321	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	14233807	YQJKQOJBODEMPS-CQSZACIVSA-N	493.969	2.410	0	40	JEAB	
COC(=O)c1ccc([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCN2CCOCC2)cc1	20308450	QCYWIALGCUQCTO-QFIPXVFZSA-N	478.501	2.466	0	40	JEAB	
Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCN(C(=O)c3ccco3)CC2)cc1	20861459	CFPUTEAWTYFZPU-UHFFFAOYSA-N	495.604	2.243	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)CC1	22780721	IXJFKLHINRZEKR-UHFFFAOYSA-N	451.571	2.307	0	40	JEAB	
COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	22987845	DXAZBUUFUXIXOB-IRXDYDNUSA-N	475.567	2.252	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O	23881042	YIBQZIMGMZUHHL-XMMPIXPASA-N	486.569	2.045	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	24602231	DNQGEFHYOLHRMU-IHHMQQGQSA-N	463.003	2.238	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1	36611294	ZJAZNLKEDYBZKW-VGSWGCGISA-N	489.569	2.288	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccccc1OCC	57415855	OBGIPLLPLNMWEX-QHCPKHFHSA-N	465.554	2.474	0	40	JEAB	
CCCCN(C)C(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1	67337677	YTXSAAYOXFPPFD-UHFFFAOYSA-N	453.996	2.457	0	40	JEAB	
O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@@H]2C(=O)N1c1ccc2c(c1)CCC2	101262509	OESYNIITWCCRRI-PMACEKPBSA-N	458.434	2.447	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccc2c(c1)OCO2	113943765	XDZKSUOLTHCIIK-UHFFFAOYSA-N	489.550	2.073	0	40	JEAB	
COC(=O)c1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc(C(=O)OC)c1	224050034	JSJIQXBYJHQEPK-UHFFFAOYSA-N	490.519	2.473	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1OC	225200053	YUTNQWKZWDCXCJ-UHFFFAOYSA-N	477.583	2.436	0	40	JEAB	
CCN(CC(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(Cl)c1	226071246	JPJVVWCXXBGUMG-IBGZPJMESA-N	482.942	2.326	0	40	JEAB	
CNC(=O)c1cccc([C@H]2CN(C(=O)c3cccc(OCCN4CCCC4=O)c3)CCN2C)c1	257282433	OTTPFNMMHMHPAA-HSZRJFAPSA-N	464.566	2.176	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)c(Cl)c2)cc1	408637258	YUSQRLTWPAPHMX-UHFFFAOYSA-N	481.958	2.252	0	40	JEAB	
CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408991573	QMYAOYQVSKJAMV-INIZCTEOSA-N	458.321	2.317	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1F	2653331	BCXLEBYXVNKHMA-UHFFFAOYSA-N	464.471	2.227	0	40	JEAB	
COc1ccccc1C(=O)NCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	3353122	OUVSYRHQBZUNDH-UHFFFAOYSA-N	455.496	2.045	0	40	JEAB	
CC(=O)c1ccc(NC(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4cccc(N(C)C)c4)CO[C@H]23)cc1	4147687	HKZXBYWRELRCEV-FNAHDJPLSA-N	493.524	2.263	0	40	JEAB	biogenic,in-vitro
O=C(Cn1cnc2sccc2c1=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	8898006	BRDBGLOGIILNMR-UHFFFAOYSA-N	482.953	2.006	0	40	JEAB	
Cc1cc(C)cc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1	9254504	SCJVBHVOEIWXEB-MRXNPFEDSA-N	457.577	2.398	0	40	JEAB	
COc1ccc(-c2nc(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cs2)cc1OC	9418655	HEVWNCFLLUEVHT-UHFFFAOYSA-N	461.565	2.376	0	40	JEAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)NCc1ccc(F)cc1	9519653	PTOQFGZZJRIHOF-UHFFFAOYSA-N	457.527	2.493	0	40	JEAB	
COc1ccc2c(COC(=O)CCNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc(=O)oc2c1	9634519	DXJYKFVDTBALMA-UHFFFAOYSA-N	474.491	2.172	0	40	JEAB	
Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1	9640630	SHQXUWISQZJIAV-HNNXBMFYSA-N	454.595	2.443	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(Cl)cc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	9724722	KCBQIKCDXRJHOS-VYJAJWGXSA-N	493.292	2.455	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)c3ccco3)CC2)N[C@@H]1c1ccc(Cl)cc1	10385731	ZSJMNWXSXRXXEI-QZTJIDSGSA-N	458.902	2.097	0	40	JEAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)C2=NN(c3ccccc3)C(=O)CC2)c(=O)[nH]c1=O	12693402	GMIZSKYGCRWQCB-UHFFFAOYSA-N	468.558	2.481	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1	16154466	APHGUKRTXSVBHB-UHFFFAOYSA-N	486.568	2.322	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)c1cccnc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	18188508	NXDKPSVOHSQSKG-UHFFFAOYSA-N	485.928	2.062	0	40	JEAB	
C[C@@H](OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)C(=O)NC(N)=O	18244074	VJRHFVBQQJSSBK-XIKOKIGWSA-N	456.886	2.289	0	40	JEAB	
S=c1n(CN2CCN(Cn3nnn(-c4ccccc4)c3=S)CC2)nnn1-c1ccccc1	19288148	QGCIIYFTFMQADA-UHFFFAOYSA-N	466.600	2.143	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C[C@H]2CCCO2)CC1	19527918	ODEDQNGESUWCPV-DENIHFKCSA-N	451.575	2.037	0	40	JEAB	
COc1cc(C(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)cc(OC)c1OC	20675147	IBHPCZMSYWFDCF-UHFFFAOYSA-N	457.527	2.417	0	40	JEAB	
Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(Br)cc1	21713939	BCGMUQVKVCIYHR-UHFFFAOYSA-N	486.301	2.485	0	40	JEAB	
COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1S(=O)(=O)N1CCCC1	23538085	OVIMSIDTBKUAJU-UHFFFAOYSA-N	465.616	2.245	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccccc1S(=O)(=O)N1CCOCC1	24650623	BPDUTPVRWOGWAM-UHFFFAOYSA-N	496.383	2.147	0	40	JEAB	
COc1c(Br)cc(Cl)cc1S(=O)(=O)NCCCn1nc2n(c1=O)CCCC2	36396989	XPPWNUWHGPHQAQ-UHFFFAOYSA-N	479.784	2.174	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1	57414642	NXHHLZMBYRHLIK-QFIPXVFZSA-N	454.502	2.438	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)Cc3nnnn3Cc3ccc(F)cc3)cc2c1	57643168	OJWRINWLYLISAQ-UHFFFAOYSA-N	466.517	2.485	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccccn4)CC3)O2)cc1	96036721	JROQEQGNHVQHSW-NRFANRHFSA-N	461.522	2.133	0	40	JEAB	
Cn1cccc1C(=O)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1	97111844	ZRUZKGABUSSZEW-IBGZPJMESA-N	454.918	2.140	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222793311	AOHZHDRHWXJIOR-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)c1	224599436	PCKNVXBJHZIMIZ-UHFFFAOYSA-N	461.584	2.382	0	40	JEAB	
COc1ccc(OCCNC(=O)CCCN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1	224710925	ITWDDIXTXHJFGH-UHFFFAOYSA-N	466.556	2.454	0	40	JEAB	
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)s2)c1	225660833	MIJWKZGXLIQFFC-UHFFFAOYSA-N	481.581	2.295	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)c1	226056892	RLSQJQPXPULUDO-UHFFFAOYSA-N	472.523	2.022	0	40	JEAB	
O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2cccn2)C1)N1CCOCC1	257265076	LXFRXICMGOIHLU-HSZRJFAPSA-N	460.962	2.473	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408660151	KZAQERKMDAUKQD-SNHGZMDHSA-N	456.495	2.156	0	40	JEAB	
CCOc1cc(CN(C)C[C@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN1CCOCC1	585273926	TVAFQTXLNMKANI-AREMUKBSSA-N	485.629	2.050	0	40	JEAB	
CCc1ccc2c(c1)[C@H](CCNC(=O)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F)C(=O)N2	1586295838	YUOQTBWPZWXDQM-KGVIQGDOSA-N	453.514	2.135	0	40	JEAB	
O=C1CN2CCN(S(=O)(=O)C3CC3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1	1772594759	SCBJPFDHPPPKEO-MRXNPFEDSA-N	463.506	2.441	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(I)cc2)c1	3245884	OELKTUVTPPJPEU-UHFFFAOYSA-N	488.303	2.337	0	40	JEAB	
CCn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2ccccc21	3348102	CRLSRLPQMRZXHJ-UHFFFAOYSA-N	464.551	2.292	0	40	JEAB	
Cc1nc2ncnn2c(C)c1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	9116164	AAQHFMDVWSNEBK-UHFFFAOYSA-N	494.533	2.494	0	40	JEAB	
Cc1ccccc1CNC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C	9349572	JKNJBNSOVFSLPE-UHFFFAOYSA-N	456.568	2.152	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccco1	9593646	QIFSUHNBNKHPOQ-QFIPXVFZSA-N	481.574	2.295	0	40	JEAB	
CCOc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCC1	9647131	KLORNRBJLBJNNC-UHFFFAOYSA-N	456.524	2.369	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1	9799197	NJSDJKCVMDPKIO-UHFFFAOYSA-N	493.545	2.137	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cncn1-c1ccc(F)cc1	9903343	LHVSFBGRXOVPFD-UHFFFAOYSA-N	450.517	2.024	0	40	JEAB	
CN1C(=O)c2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)cc2C1=O	10187185	VGKFWASSAFWELA-CYBMUJFWSA-N	453.929	2.419	0	40	JEAB	
CC(=O)Nc1cccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1	11904804	PUEHVSGFXBEVRS-UHFFFAOYSA-N	451.526	2.129	0	40	JEAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)NCc1ccccc1	12553115	NGSOEHSVUOXZBH-UHFFFAOYSA-N	485.393	2.326	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)NCC1CCCCC1	12557932	ANRHUDIJSVUBHW-QGZVFWFLSA-N	481.615	2.015	0	40	JEAB	
CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O	12880715	WVCFLPISBZGVRD-UHFFFAOYSA-N	466.357	2.482	0	40	JEAB	
CC1(C)CC(=O)c2ccc(OCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc2O1	13693166	XRFRNSZYXONWMC-HSZRJFAPSA-N	480.517	2.320	0	40	JEAB	
COc1ccccc1NC(=O)COc1ccc(C(=O)N2CCN(C(=O)C3CC3)CC2)cc1OC	14083748	XRNNZMZRMPOJMQ-UHFFFAOYSA-N	467.522	2.416	0	40	JEAB	
C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1	14246943	DUKDJIJCWRVBOU-OAHLLOKOSA-N	487.607	2.229	0	40	JEAB	
O=C(CCc1nc(-c2ccc(F)cc2)no1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	18151729	NTTYUDOOESSDPZ-UHFFFAOYSA-N	474.514	2.146	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(N4CCOCC4)n3CC(C)C)ccc21	19298872	DAJPQYMMFQNRCL-UHFFFAOYSA-N	493.655	2.458	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1	19973282	YARVFMZXGMHFLQ-XMMPIXPASA-N	489.580	2.077	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCN(C)CC3)cc2c1	20080539	XNTCILFHFRRWKE-DEOSSOPVSA-N	489.580	2.307	0	40	JEAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(Cc2ccc(Cl)cc2Cl)CC1	20664105	LTJWPHJGNRMBON-UHFFFAOYSA-N	490.395	2.109	0	40	JEAB	
C[C@H](OC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)NC1CCCC1	20883312	OQNGQALXXNDNHL-OHUAYANFSA-N	467.371	2.012	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)CCn2cnc3sccc3c2=O)N2CCOCC2)cc1OC	22703526	YTQYQKJGKDUKRO-GOSISDBHSA-N	472.567	2.055	0	40	JEAB	
Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	23909409	JZTVDLRBDVQVIJ-UHFFFAOYSA-N	494.577	2.233	0	40	JEAB	
O=C(CCn1nnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	27450622	UTFDLKSZWVLKSG-UHFFFAOYSA-N	455.540	2.385	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNc1ccc2c(c1)OC(F)(F)O2	30503964	ZTTXNVLSQRCPCH-UHFFFAOYSA-N	469.466	2.388	0	40	JEAB	
CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	33937270	DDWQJYFTXJHBNT-TZIWHRDSSA-N	498.584	2.191	0	40	JEAB	
COc1ccc(CCN2C[C@@H](C(=O)N3CCN(C(=O)Nc4ccccc4)CC3)CC2=O)cc1OC	49605857	OTJPLFKCSKWOHO-FQEVSTJZSA-N	480.565	2.471	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1	57414640	NXHHLZMBYRHLIK-JOCHJYFZSA-N	454.502	2.438	0	40	JEAB	
CCN(CC)CCOc1ccccc1NC(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	58407200	BNSGMYQHZCKIKY-UHFFFAOYSA-N	469.590	2.058	0	40	JEAB	
CCOC(=O)c1s/c(=N\C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)n(C)c1C	100988083	FXMDZCVQWZUHCX-LTFJSZEESA-N	457.599	2.161	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175341	FBHZBLHSTRRTPG-KYKFYHEQSA-N	499.614	2.449	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223030169	ROWZSUIPQDQTCT-OAQYLSRUSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223708833	TUHXZQJEHLKJOT-OAHLLOKOSA-N	495.985	2.388	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)COc2ccc(Br)cc2)cc1	224233815	WDKQOFBYBMIUOQ-UHFFFAOYSA-N	457.346	2.273	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)c(OC)c1	408651364	AVROGHZVWQGGRV-CQSZACIVSA-N	458.467	2.256	0	40	JEAB	
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@@H]4CN(C)CCN4C(C)=O)CC3)n2)s1	585263164	PIARGXSLRCNLRD-IBGZPJMESA-N	471.631	2.498	0	40	JEAB	
CC(C)n1nc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2c1=O	2641254	ROBUDWWYCSRLJW-UHFFFAOYSA-N	472.523	2.023	0	40	JEAB	
Cc1c(Cl)cccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccncc1	3362274	MLGSPFJNVKLBLZ-UHFFFAOYSA-N	497.968	2.246	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)c(OC)c1	9096316	LZZNIEDPTKXJCW-UHFFFAOYSA-N	498.561	2.434	0	40	JEAB	
Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br	9244945	QUUNJFVXTIDVRX-IDUWFGFVSA-N	498.297	2.094	0	40	JEAB	
Cc1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCCC1	9492115	BLDDWVSYJOJWFC-UHFFFAOYSA-N	455.540	2.303	0	40	JEAB	
CCOc1ccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nnc2-c2cccnc2)cc1	9511980	FUCVOSRUWIWDMM-MRXNPFEDSA-N	473.580	2.123	0	40	JEAB	
COc1ccc(CCNC(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)cc1OC	12361072	CFKCHADVHOLEFA-UHFFFAOYSA-N	453.517	2.405	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)NCC1CCCCC1	12557933	ANRHUDIJSVUBHW-KRWDZBQOSA-N	481.615	2.015	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nnc(NCc3ccco3)s1)C2=O	12584109	IGMCMODFELZWKL-UHFFFAOYSA-N	450.546	2.367	0	40	JEAB	
Cn1c(=O)c2c(nc(NCCNC(=O)C(C)(C)C)n2Cc2c(Cl)cccc2Cl)n(C)c1=O	12639217	LRSVRUUQVCVRMC-UHFFFAOYSA-N	481.384	2.363	0	40	JEAB	
COc1ccc(CN(C(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)C2CC2)cc1	12759186	RUSPAUXUEYKOEY-UHFFFAOYSA-N	497.573	2.362	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](CSC)C(=O)O)CC1	12866068	FGQBGZFYQOMXDI-KBMXLJTQSA-N	459.609	2.097	0	40	JEAB	biogenic
CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n(C)c12	13133023	INGPLZDGPPEVIG-DQRAZIAOSA-N	461.565	2.401	0	40	JEAB	
O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	14136536	HAFYIISLIMVTCG-LJQANCHMSA-N	475.636	2.197	0	40	JEAB	
COc1ccc(-c2cc(C(=O)NCc3ccccc3C)n[nH]2)cc1S(=O)(=O)N1CCOCC1	15860859	YQMOXCFBXDGZIV-UHFFFAOYSA-N	470.551	2.345	0	40	JEAB	
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCO)CC(=O)N32)cc(OC)c1OC	16031320	PAZHHDGETDJEQP-NTKDMRAZSA-N	479.533	2.261	0	40	JEAB	biogenic
COc1cc(-c2nc3n(n2)[C@H](c2ccc4c(c2)OCO4)C(C(N)=O)=C(C)N3)cc(OC)c1OC	17243391	POSVARWOQLUPEK-LJQANCHMSA-N	465.466	2.474	0	40	JEAB	
Cc1cc(C)cc(OCc2nnc(SCc3nnc4n(C)c(=O)c5ccccc5n34)n2N)c1	18744333	YDVZDTHRAFCJAZ-UHFFFAOYSA-N	462.539	2.375	0	40	JEAB	
Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)Nc3ccccc3)n2)cc1S(=O)(=O)N1CCOCC1	20095848	QCSNBQONWZNPRN-GOSISDBHSA-N	482.562	2.439	0	40	JEAB	
O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)N1CCN(Cc2ccc(Cl)s2)CC1	21625599	PTDRLVNKISJKIK-ZDUSSCGKSA-N	491.060	2.198	0	40	JEAB	
COc1ccc(OCc2noc(CN3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1	23029651	GICHJCVAIGFRQX-UHFFFAOYSA-N	450.542	2.225	0	40	JEAB	
O=C1N[C@H](C(=O)NCc2ccccc2CN2CCOCC2)CS[C@H]1Cc1ccccc1F	29980853	YLOJUISWMSOHLT-VXKWHMMOSA-N	457.571	2.117	0	40	JEAB	
CCOc1ccc(NC(=O)C2CCN(C(=O)N(CC)CC)CC2)cc1S(=O)(=O)N(C)C	32913115	IECINJIXEGWHQE-UHFFFAOYSA-N	454.593	2.448	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(CC)cc2)CC(=O)N3)CC1	38828190	UOXFCASZEHUGJE-KRWDZBQOSA-N	467.526	2.176	0	40	JEAB	
Cc1noc([C@H](NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c2ccccc2)n1	58313994	UGDYUVDLUMVIDI-GOSISDBHSA-N	459.528	2.289	0	40	JEAB	
CN(C(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)C1CCCCC1	67225604	OVLDZCVNQVUQEP-UHFFFAOYSA-N	472.615	2.139	0	40	JEAB	
CCn1cc(C(=O)NCc2ccccn2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338580	IAPGXZJXCSNMTG-UHFFFAOYSA-N	482.610	2.356	0	40	JEAB	
OC[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	72319782	BTCRKOKVYTVOLU-GNADVCDUSA-N	464.942	2.004	0	40	JEAB	
CSCC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1nccs1	95471256	NVJFOZBSABNUMK-DOTOQJQBSA-N	482.653	2.420	0	40	JEAB	
C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223884395	GGHUQISGOMBWHA-INIZCTEOSA-N	487.553	2.446	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224584801	JGSVLQREISOOSJ-HBMCJLEFSA-N	455.555	2.280	0	40	JEAB	
CC(=O)N[C@H]1[C@H](OCC(=O)O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1OCc1ccccc1	245230017	KBBGPRDVHUWBLB-YMGCQCNDSA-N	457.479	2.017	0	40	JEAB	
CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](/C=C\COc3ccccc3C1)C2	253399484	JMJXXFJUWIOKPU-VJQMVFROSA-N	496.652	2.249	0	40	JEAB	
Cc1cncc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)c1	257270539	MURCIAPZHDAGQV-VWLOTQADSA-N	456.562	2.343	0	40	JEAB	
COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3ccnnc3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1	257280873	OMTNMQZAZNRPHY-LWSSLDFYSA-N	466.513	2.436	0	40	JEAB	
CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1	408653108	HYLHMDPAFRWCNO-OAHLLOKOSA-N	457.870	2.218	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1cccc(OC)c1	409111141	BDRUNJLTTADPPH-AGGMBTAESA-N	489.553	2.154	0	40	JEAB	
COc1c(I)cc(/C=C2/NC(=O)N(C)C2=O)cc1I	409192608	CVAJHBKJVSSWLQ-WEVVVXLNSA-N	484.031	2.427	0	40	JEAB	
COc1ccc(NC(=O)c2c(-n3cnnn3)sc3c2CCC3)cc1N1CCCCS1(=O)=O	524733791	PKSUPUDCOABJQS-UHFFFAOYSA-N	474.568	2.403	0	40	JEAB	
CC(C)(C)n1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1	1373727	AHCVDBPKWBMPAX-KRWDZBQOSA-N	454.531	2.222	0	40	JEAB	
O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	2620151	AVIUPSCEUCKXME-UHFFFAOYSA-N	463.865	2.054	0	40	JEAB	
Cc1c(NC(=O)c2c(NS(=O)(=O)c3ccc(Br)s3)cnn2C)cnn1C	2804496	MGDAQEVFYMEKQA-UHFFFAOYSA-N	459.351	2.339	0	40	JEAB	
COc1cccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)C2=O)c1	3358481	JLTYSMYOEXHYTB-MYODQAERSA-N	470.551	2.386	0	40	JEAB	
CCC[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1	4388515	DYAWPMXASXKKGN-WIYYLYMNSA-N	477.583	2.051	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1	6904949	FQJLITKNXXPCTE-GOSISDBHSA-N	489.504	2.253	0	40	JEAB	
CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(C)coc3cc2oc1=O)C(=O)NCC(=O)O	8791811	OBSYMWQWEFTQEP-MRXNPFEDSA-N	460.508	2.137	0	40	JEAB	biogenic
O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	8876360	SGHIPUDQOSQOLZ-VXKWHMMOSA-N	479.533	2.454	0	40	JEAB	biogenic
O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2	9283868	OYTWJOPJFDFWKX-KRWDZBQOSA-N	480.926	2.081	0	40	JEAB	
O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)NC[C@@H]1CCCO1	9335521	IALQHZHIVIUMGC-HNNXBMFYSA-N	454.451	2.218	0	40	JEAB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2ccc(N3CCOCC3)nc2)C(C)C)c1	9376474	ARLKOCBKUYNPLE-QFIPXVFZSA-N	456.543	2.006	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1OC	9419519	YMAWWBDMWOAORD-SFTDATJTSA-N	496.564	2.241	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1	10042922	VDXGRMZKLOQYKC-UHFFFAOYSA-N	454.453	2.161	0	40	JEAB	
O=C(NCCc1nnc2ccccn12)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1	11915197	DGBCAHVVZALTEV-UHFFFAOYSA-N	479.518	2.274	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c(OC)c1	12324108	YHBCCXXSZDPLSS-UHFFFAOYSA-N	454.526	2.207	0	40	JEAB	
CCn1c(CCC(=O)O[C@H](C)C(=O)N2CCCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21	12539791	WVNBYSYCWPGSIG-MRXNPFEDSA-N	464.588	2.183	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1	12795106	VKXFMPGSCDPLMA-UHFFFAOYSA-N	499.586	2.124	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)[C@@H]2COc3ccccc3O2)c1	13075560	RUHMJXCEDKYTDK-QHCPKHFHSA-N	488.610	2.247	0	40	JEAB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	13114792	BIIACBKRMYJTEK-GCJKJVERSA-N	475.954	2.327	0	40	JEAB	
CC(C)[C@@H](NC(=O)Cn1nnc(-c2ccc(C(N)=O)cc2)n1)c1ccc2c(c1)OCCCO2	13128040	VCJWLJQJJGYTFG-OAQYLSRUSA-N	450.499	2.114	0	40	JEAB	
CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)cc2)CC1	14751431	AUDJAFIGGRNRDG-GOSISDBHSA-N	467.595	2.238	0	40	JEAB	
COc1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	15381219	IDRPHEQIYMQRSZ-UHFFFAOYSA-N	454.932	2.178	0	40	JEAB	
CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)COC)cc2)c2ccccc2c1=O	15689107	WLSKWHGFPPQJPY-OAHLLOKOSA-N	458.540	2.372	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(N(C)C)cc5)n4)CO[C@H]23)cc1	15709283	VLJQDPDLMFTZST-CJRSTVEYSA-N	495.605	2.443	0	40	JEAB	biogenic,in-vitro
CCCOc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	15930510	IDXZPGSWGYSKIS-UHFFFAOYSA-N	476.551	2.159	0	40	JEAB	
CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	18160341	SHCOJMZOVNDBNS-UHFFFAOYSA-N	479.624	2.018	0	40	JEAB	
Cc1c(C(=O)O[C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)sc2ncn(C)c(=O)c12	18667120	GDKXWSCLOLHGLL-VIFPVBQESA-N	482.440	2.021	0	40	JEAB	
O=C(C1CCN(c2nc(Cl)nc3[nH]cnc23)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20623607	WOSDNKKTUOQEJW-UHFFFAOYSA-N	483.960	2.296	0	40	JEAB	
CCC[C@@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1N	20793032	AXXHKWJQCABMFO-CQSZACIVSA-N	454.622	2.086	0	40	JEAB	
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NCCN2CCOCC2)cc1	22232369	RJJVEYLJMWXIEP-UHFFFAOYSA-N	482.002	2.133	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O	22333124	PFDBUJOTNPIBAY-OAHLLOKOSA-N	454.570	2.132	0	40	JEAB	
COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1	22794005	JIUUMWMNUCONGF-VWLOTQADSA-N	466.582	2.160	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(N3C(=O)CNC3=O)c2)ccc1OC	31539338	SQDYTKFCQJQTSZ-UHFFFAOYSA-N	460.512	2.034	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2cccc(CS(C)(=O)=O)c2)N2CCOCC2)cc1OC	32740747	IVMVWOYVRGDPEH-FQEVSTJZSA-N	462.568	2.052	0	40	JEAB	
CS(=O)(=O)CC[C@H](C(=O)NCCCn1ccc2ccccc21)N1C(=O)c2ccccc2C1=O	32747955	GBSUVQJPCQHLNW-OAQYLSRUSA-N	467.547	2.247	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4cccnc4)CC3)c2c1	36357505	AFXVYEMOMCVDQW-AWUSRGSFSA-N	463.494	2.086	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1	59942130	KOJGUPUKTIZCIJ-UHFFFAOYSA-N	477.539	2.303	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222983373	FSORYOVKYNRSMS-FQEVSTJZSA-N	491.610	2.332	0	40	JEAB	
Cc1ccc(C)c(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	224469014	MSKIRNPOBAPNDV-LJQANCHMSA-N	462.568	2.287	0	40	JEAB	
CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc(OC)c1)S(C)(=O)=O	224579736	OPOMDAXYRDXSHO-HSZRJFAPSA-N	475.611	2.388	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccc2c(c1)OCO2	224779383	KTCBOXSVYKXXRS-UHFFFAOYSA-N	459.568	2.484	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225398539	SFLTVGBDMIIQSA-IAGOWNOFSA-N	487.578	2.172	0	40	JEAB	
O=C(NCc1nc(-c2ccccc2Cl)no1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	225564876	WVITZDNLHPWLIQ-UHFFFAOYSA-N	462.915	2.341	0	40	JEAB	
Cc1ccc(CC(=O)N2CCC3(CC2)CNC(=O)COc2ccccc2C[C@H](O)[C@H](O)C3)cc1	643565667	GLFKJDRQTBUAAD-XZOQPEGZSA-N	466.578	2.010	0	40	JEAB	
COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	2098306	VAUJOTSOAICCEM-LSDHHAIUSA-N	450.495	2.183	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C	2648222	MQKBNLXRYPLRAF-UHFFFAOYSA-N	496.513	2.008	0	40	JEAB	
O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3412275	ULXNGJJHILYVJT-UHFFFAOYSA-N	483.340	2.494	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(C(=O)c2cccs2)CC1	8855539	ZGUWBPYOWDTUDW-INIZCTEOSA-N	498.026	2.457	0	40	JEAB	
COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	9119701	LUCKUXLCDQSVJE-UHFFFAOYSA-N	496.563	2.048	0	40	JEAB	
CCCCn1c(SCC(=O)NCCCC(=O)OCC)nc2cc(S(N)(=O)=O)ccc21	9511914	OWXACAHNPZFKJJ-UHFFFAOYSA-N	456.590	2.035	0	40	JEAB	
COCCCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O	9700741	GJQIKAQXRHRXQA-CYBMUJFWSA-N	454.435	2.232	0	40	JEAB	
O=C(O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1	9751380	GDKBWIKSZVLUJT-UHFFFAOYSA-N	474.535	2.263	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2Cc3ccccc3C(=O)O2)NC(=O)N[C@@H]1c1ccc(OC)cc1	10418545	VXGXFNCVQCPHJX-TZIWHRDSSA-N	480.473	2.191	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2Cc3ccccc3C(=O)O2)NC(=O)N[C@H]1c1ccc(OC)cc1	10418551	VXGXFNCVQCPHJX-CTNGQTDRSA-N	480.473	2.191	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl	12593973	JBNRSLXGMDHSCL-UHFFFAOYSA-N	493.969	2.290	0	40	JEAB	
COc1ccc(OCCCC(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cc1	12626906	VPAKKNUFEVYECU-UHFFFAOYSA-N	462.568	2.333	0	40	JEAB	
C[C@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12810750	PTTAUAMBDIQBCB-ZDUSSCGKSA-N	495.941	2.459	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)Cn2nnc3ccccc3c2=O)c1	12893835	KZJFYMYIXFMYHQ-UHFFFAOYSA-N	473.555	2.248	0	40	JEAB	
CC(C)C[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	12938370	JXFGAJQYILKCTE-OAHLLOKOSA-N	484.928	2.275	0	40	JEAB	
C[C@H]1Cc2cc(C(=O)CN3C(=O)N[C@@](C)(c4cc(F)ccc4F)C3=O)ccc2N1S(C)(=O)=O	14139034	LDBNMLJXYDLEAQ-YTEVENLXSA-N	477.489	2.325	0	40	JEAB	
Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)NC(=O)CCSc1ccccc1	14360884	GVSUKSKUWTVSII-RGEXLXHISA-N	451.508	2.348	0	40	JEAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)C2=O	14462206	YQKWBRHKHZMDFQ-NSPYISDASA-N	450.542	2.139	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)C1=O	14587082	NEFYMNAEXXEEDQ-QHCPKHFHSA-N	455.467	2.286	0	40	JEAB	
CNC(=O)c1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1	15634563	ZHTMLCNGEUNOBB-IAGOWNOFSA-N	459.568	2.116	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(-n2cccc2)cc1	17182907	FOFVUOIDAHWYGN-UHFFFAOYSA-N	453.520	2.167	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCc2ccccc2C1	19973368	NVVQVAUUSWWDAP-QFIPXVFZSA-N	460.494	2.037	0	40	JEAB	
CCCCn1c(SCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CCC)n[nH]c1=O	21099785	LPQCIGZTPCYEFE-UHFFFAOYSA-N	494.643	2.444	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cncn1-c1ccc(F)cc1	21510185	HVFUFOKXDZVVLK-UHFFFAOYSA-N	476.486	2.066	0	40	JEAB	
CCCCN(C(=O)CCn1ncc(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21707104	RKJROIUAYLGJIZ-UHFFFAOYSA-N	488.548	2.100	0	40	JEAB	
Cc1cccc2c(=O)n(CCCC(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)cnc12	24709983	GLOLRHMTPWSZGS-UHFFFAOYSA-N	454.552	2.325	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	35400063	KVJHWBGGFYWUDD-AWEZNQCLSA-N	483.015	2.472	0	40	JEAB	
CCOC(=O)Cc1c(C(=O)OCC)nnc2c(-c3ccc(OC)c(OC)c3)c(COC)nn12	40372708	XXCAPTULTDTBKO-UHFFFAOYSA-N	458.471	2.237	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccccc4)[nH]c(=O)c32)cc(C(=O)OC)c1	40399190	XMGPYSLFYZWWAD-INIZCTEOSA-N	491.460	2.151	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1	44843970	ZLEMPCFBLHYQOK-UHFFFAOYSA-N	491.635	2.456	0	40	JEAB	
COC(=O)CC1CCN(C(=O)CC[C@@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)CC1	96223105	HLPZOBXIDIZKIQ-FQEVSTJZSA-N	454.527	2.213	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222601759	GWBQZKCZPZGSSE-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223449424	MOFWAOAGZFIAIQ-OAQYLSRUSA-N	461.584	2.178	0	40	JEAB	
COc1ccc(CN(C(=O)CN(c2ccccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225673989	CCKKAQGWNDSPLY-SFHVURJKSA-N	491.610	2.412	0	40	JEAB	
CCN(CC(=O)N1C[C@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1	260728424	BAROBPXIYYWQJI-GOSISDBHSA-N	452.916	2.318	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)c(OC)c1	408651361	AVROGHZVWQGGRV-AWEZNQCLSA-N	458.467	2.256	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@@](O)(COc2ccc(C)cc2)C1	585281835	BXRPESPSCUKWLK-MHZLTWQESA-N	485.600	2.440	0	40	JEAB	
Cc1cn([C@@H]2CO[C@H](CNC(=O)Cc3c(C)[nH]c4c(C)cccc34)[C@H]3OC(C)(C)O[C@@H]32)c(=O)nc1O	2037976169	CAUIYJOVYXSGDA-DAVBRLECSA-N	496.564	2.174	0	40	JEAB	
CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2	8708529	MONCMIYCZDZKIB-ORAYPTAESA-N	473.507	2.049	0	40	JEAB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1	9223593	CZAMNZYPJLQBRE-NRFANRHFSA-N	484.578	2.060	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1	9511083	IQKXSIVQKQABTC-SFHVURJKSA-N	485.946	2.120	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CC1	9728743	SLTFMJLLXNMGPK-QFIPXVFZSA-N	496.589	2.166	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1C	9741863	NZKNEJXPZFZFOZ-CQSZACIVSA-N	480.473	2.364	0	40	JEAB	
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	9781413	OVXJVRCOLFOLCG-UHFFFAOYSA-N	498.527	2.000	0	40	JEAB	
O=c1oc2ccccc2n1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12550855	CKYYOLFVDSBUFR-UHFFFAOYSA-N	452.330	2.321	0	40	JEAB	
CS(=O)(=O)CC[C@H](C(=O)NCCSCc1ccccc1F)N1C(=O)c2ccccc2C1=O	12749726	GBOMCSHKQGWCKY-LJQANCHMSA-N	478.567	2.275	0	40	JEAB	
C[C@H]1CSC(N(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccc(Cl)cc2)=N1	12879316	YLKWHSZOPSYLHI-WFASDCNBSA-N	468.988	2.330	0	40	JEAB	
CC[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1	13503326	PZEMWQKFYKQWSI-UNMCSNQZSA-N	473.595	2.068	0	40	JEAB	
COc1ccc(C2=NO[C@H]3[C@@H]2[C@H]2O[C@@H]3[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]23)c(OC)c1	13817351	VYANIVDOPWTTBX-YFMXIVDMSA-N	462.458	2.212	0	40	JEAB	
Cc1c(NC(=O)CNC(=O)c2ccccc2I)c(=O)n(-c2ccccc2)n1C	24983586	HXHAWACIPKDJPR-UHFFFAOYSA-N	490.301	2.458	0	40	JEAB	
O=C([C@@H]1Cc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	25287178	QTJXOIAPAWSYEL-AWEZNQCLSA-N	457.371	2.347	0	40	JEAB	
Cc1ccc(OCCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	32910243	PFQKCXCYRPMXGS-UHFFFAOYSA-N	476.551	2.275	0	40	JEAB	
Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2)cc1	32936934	XAJXRDDWTDSTTP-UHFFFAOYSA-N	474.564	2.064	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(N)=O)c(Cl)c3)C2=O)o1	34828294	KXTXMVNSMWOAPL-MLPAPPSSSA-N	468.249	2.330	0	40	JEAB	
COc1cc(OC)c(N2C[C@H](C(=O)O[C@H](C)C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2=O)cc1Cl	37477426	WZHNETWUFBIBCN-KBUPBQIOSA-N	468.934	2.278	0	40	JEAB	
CO[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCc1ccccc1	40435360	VOTXJTGQZBSOKH-JLMDMGSGSA-N	459.495	2.162	0	40	JEAB	
CCN(CC)CCNC(=O)c1nc(-c2ccco2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1	41104880	MEZOWOPNMKQWFD-INIZCTEOSA-N	459.572	2.431	0	40	JEAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3cccc(C)c3C)nc12	48988931	DRKLUAACMFDTFF-QGZVFWFLSA-N	490.564	2.371	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(C(=O)CN(C)C(=O)[C@H](C)NC(=O)c2cccc(Cl)c2Cl)C1	58245490	KUQGMRBQEYGFPX-KBPBESRZSA-N	472.369	2.372	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(CCN2CCOCC2)c2ccccc2)CC1	62582636	NRQCBMPPHCZRNR-UHFFFAOYSA-N	476.599	2.058	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2c(-c3cccc(F)c3)nc(C)c(CCO)c2=O)cc1OC	67316663	NQALEGSVCQHVKH-UHFFFAOYSA-N	469.513	2.269	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2cnc3nc(N4CCCCC4)sc3c2=O)CC1	67316987	ITUWSOVKAONGQI-UHFFFAOYSA-N	468.583	2.201	0	40	JEAB	
CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)c2cn(CC(=O)N(C)C)nn2)ccc1Cl	71826688	VVOGWLYVGFMZLF-UHFFFAOYSA-N	490.973	2.487	0	40	JEAB	
CC(C)(C)NC(=O)[C@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]12O3	100431048	XJHDHLKROSRYRF-TVTNESDISA-N	473.614	2.070	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@@H]24)O3)CC1	101426287	SSFUJXVYTPCDRT-LOJFUVEFSA-N	497.573	2.393	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NC[C@H]1CCCO1	101486530	ZZSMPHATGSOVCM-IMBTUZDBSA-N	486.034	2.225	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223212165	XQXQCGFOFQOUNE-SFHVURJKSA-N	453.511	2.284	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224987413	HFSOBRPJDNNOEH-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
COc1ccc(Cl)cc1N([C@H](C)C(=O)NC[C@H]1COc2ccccc2O1)S(C)(=O)=O	260899555	MBWIKKNAJGEZDZ-HIFRSBDPSA-N	454.932	2.459	0	40	JEAB	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2	504082365	JZUUTNCIGMILIY-ZFTZODIFSA-N	451.866	2.500	0	40	JEAB	biogenic
O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cc[n+]([O-])cc3)cc2)cc1)c1cc[n+]([O-])cc1	3178335	HGOOIXUUTGGNLT-UHFFFAOYSA-N	490.497	2.291	0	40	JEAB	
CCC[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1	4388513	DYAWPMXASXKKGN-GHTZIAJQSA-N	477.583	2.051	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	4436668	RADCTOSCRNABGA-UHFFFAOYSA-N	460.537	2.137	0	40	JEAB	
CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)N1CC(=O)Nc2ccccc21)C(C)C	9128057	FZGIBYNJUAPBID-QFIPXVFZSA-N	453.495	2.368	0	40	JEAB	
COCCCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1	9481162	QRVLWAKBQQAFPE-OAHLLOKOSA-N	458.993	2.030	0	40	JEAB	
O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	9530567	YHBXFDNEOQOFBC-ROUUACIJSA-N	487.603	2.320	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(CN2CCCC2=O)cc1	9544321	XRWDNCJPEMVVAB-UHFFFAOYSA-N	457.552	2.391	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(C)(=O)=O)c1	9669070	TYPPIDUPKYOIFI-UHFFFAOYSA-N	461.584	2.435	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)CC1	10097400	RDKRJESLUVAYLB-KRWDZBQOSA-N	464.569	2.018	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(N3C(=O)CCS3(=O)=O)c2)CC1	11859369	IUBSNQVDHHLWIQ-UHFFFAOYSA-N	463.943	2.378	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1C[C@@H](C)C[C@@H](C)C1	12690968	UOMZXMPQPUGJBC-DKUXGFQFSA-N	457.980	2.265	0	40	JEAB	
O=C(NC1CC1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1	12885801	BKAQHTODXLASGO-UHFFFAOYSA-N	467.183	2.390	0	40	JEAB	
COCCn1/c(=N\C(=O)CS(=O)(=O)c2ccc(OC)cc2)sc2c(OC)ccc(OC)c21	13036553	KDLOHECUNOJARO-QURGRASLSA-N	480.564	2.276	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)C(C)C)cc1	13502882	QSLQHJPWIIPNQO-NFBKMPQASA-N	479.643	2.364	0	40	JEAB	
O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	13608945	RAZXTLRKJKKSQF-XMMPIXPASA-N	490.512	2.171	0	40	JEAB	
COc1cc2ncn(CC(=O)NCCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c2cc1OC	20722543	UGHMFTNGNFWHPL-UHFFFAOYSA-N	492.576	2.401	0	40	JEAB	
CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)NCC1(N2CCOCC2)CCCCC1	22133892	PJWFYHIMEARLSA-UHFFFAOYSA-N	492.690	2.444	0	40	JEAB	
COc1ccc(N2C[C@H](NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1OC	22664663	GTLUXRIOTNPIKP-GOSISDBHSA-N	482.537	2.065	0	40	JEAB	
O=C(CN1CCOCC1)Nc1ccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1	23013226	ZYAATCNUMSGDNH-UHFFFAOYSA-N	461.478	2.052	0	40	JEAB	
Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1	23995701	PUZVQJWLPDLTKI-OAQYLSRUSA-N	480.594	2.349	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccccc1OC(F)F	24528397	SGZSJVMOTWRZQA-GOSISDBHSA-N	482.484	2.233	0	40	JEAB	
Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(S(=O)(=O)N(C)C)CC3)cccc2c1=O	25204430	XSDMEEQEKSKSCO-UHFFFAOYSA-N	455.536	2.333	0	40	JEAB	
O=C(CCN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccnn1C1CCCC1	28878770	OJHRUHFVJSUZGN-OAQYLSRUSA-N	453.543	2.311	0	40	JEAB	
COc1cc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc(OC)c1OC	34966664	WSLJYRFGWXGQRY-DKFVHQPUSA-N	453.476	2.237	0	40	JEAB	
O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(c3ncccn3)CC2)c2ccc(Br)cc21	36359419	CRHUNANXBNICQP-SFHVURJKSA-N	474.315	2.226	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222998276	ADFXSIMSNIIYMC-HXUWFJFHSA-N	489.594	2.433	0	40	JEAB	
COc1cc(OC)c(NC(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)cc1Cl	224330995	ZMPCEFYDNCGZNB-UHFFFAOYSA-N	462.938	2.338	0	40	JEAB	
NC(=O)c1ccnc2c1ccn2[C@@H]1CN(C(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)C[C@H]1O	257271568	MYWGGEDFTJCJKF-HZPDHXFCSA-N	458.400	2.088	0	40	JEAB	
O=C(O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C1=O	408594179	SSPHGKDETXGACM-OQLLNIDSSA-N	474.267	2.444	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2ccccc2Cl)cc1	408620027	IVMRQMCFPSOYOZ-UHFFFAOYSA-N	466.003	2.288	0	40	JEAB	
COC(=O)c1c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)sc2c1CCC2	408631048	ZIAOFUPOUYQNEH-UHFFFAOYSA-N	452.510	2.157	0	40	JEAB	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)Cc4ccccc4)CO[C@H]23)cc1	4235832	NMANOVXEQYYRDE-DOIPELPJSA-N	460.508	2.092	0	40	JEAB	biogenic,in-vitro
C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	8724841	QCOVVCZUWDGNSU-SFHVURJKSA-N	498.609	2.187	0	40	JEAB	
COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	8780164	YXUALURWMUPIRK-HNNXBMFYSA-N	476.555	2.114	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O	9217866	KEPZJGQPOYFSEF-VWLOTQADSA-N	460.538	2.419	0	40	JEAB	
COc1ccc(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1S(=O)(=O)N1CCOCC1	9254044	BTYJNLDZYKZHNH-UHFFFAOYSA-N	491.957	2.131	0	40	JEAB	
CCCN(CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O)Cc1nnc(-c2ccco2)o1	9388043	KHQXQBGACHAGAI-JOCHJYFZSA-N	452.471	2.040	0	40	JEAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=S)NC[C@H]2CCCO2)CC1	9491665	NYNVLWRPYVCIPZ-GOSISDBHSA-N	481.688	2.078	0	40	JEAB	
CCOc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12	9519758	WLLNVNNMMUXAFB-UHFFFAOYSA-N	485.562	2.311	0	40	JEAB	
COc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1OC	12071605	YNAHKZQYZVOPBO-UHFFFAOYSA-N	465.485	2.157	0	40	JEAB	
C[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)cc1	12567451	YCNZWFTUJSFQFH-QGZVFWFLSA-N	477.558	2.171	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(N2CCCC2=O)c1	12616049	KLBKIYWFIUAUON-OAHLLOKOSA-N	459.524	2.280	0	40	JEAB	
CCCCc1noc(CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1	12777615	BFRTYNPLJQWBCV-UHFFFAOYSA-N	485.994	2.157	0	40	JEAB	
C[C@@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)C1CCCCC1	12815320	YVNMABPENRTXMV-APWZRJJASA-N	480.583	2.334	0	40	JEAB	
O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	12979248	VFZVFFSMAQZTKD-UHFFFAOYSA-N	497.504	2.362	0	40	JEAB	
CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1	13095410	MMMWXWVTIHDRIE-INIZCTEOSA-N	463.531	2.336	0	40	JEAB	
O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	13118038	YTYVOFRBLIRPQJ-RZMWGWOTSA-N	463.563	2.485	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)ccc1C	13146503	XYBVUWDRKFNOJY-XMMPIXPASA-N	484.578	2.358	0	40	JEAB	
O=C1CN(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c2ccccc2N1	14169142	BWQWZDVSVWKFHS-UHFFFAOYSA-N	464.551	2.240	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(Cn3nc(CSC)oc3=S)CC2)c1	14229404	WORFWHZENNKJOO-UHFFFAOYSA-N	460.603	2.050	0	40	JEAB	
Cc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccccc5F)CC4)ncnc32)cc1	15884124	NBYDQTRXYRBYOK-UHFFFAOYSA-N	453.503	2.169	0	40	JEAB	
COCCn1c(=O)[nH]c2cc(C(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)ccc2c1=O	20116990	NHBRKEFDUHTGCC-UHFFFAOYSA-N	491.466	2.479	0	40	JEAB	
CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(Cc5ccccc5)CC4)ncn3n2)cc1	21017768	KDUORXCPXUCNIH-UHFFFAOYSA-N	456.550	2.465	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(N(C)S(C)(=O)=O)ccc1OC	22251669	FRQZQTXRLCRGHG-UHFFFAOYSA-N	452.485	2.147	0	40	JEAB	
COc1ccc(C)cc1CN1CCN(CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)CC1	22787175	TVOSBOTWAKDWEA-DEOSSOPVSA-N	485.650	2.337	0	40	JEAB	
CN1CCN(CCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1	22829434	FPHUPKXGYGEBBG-UHFFFAOYSA-N	465.019	2.289	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)c1	22996695	LEWSJRVBZSAERT-UHFFFAOYSA-N	490.582	2.009	0	40	JEAB	
CCOC(=O)Cc1csc(NC(=O)CSc2nnc(COc3ccccc3F)n2N)n1	23601576	DXGOOBRAGXLXHD-UHFFFAOYSA-N	466.520	2.003	0	40	JEAB	
C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(N2CCOCC2)cc1	24773854	OCDDNUWNXBLVNO-QZTJIDSGSA-N	495.532	2.218	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCC[C@@H](c2nnc3n2CCCCC3)C1	29823654	SYYNNCJIYPYEQO-QGZVFWFLSA-N	474.583	2.346	0	40	JEAB	
COc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1	32990823	RRRIRELWPVJQFD-UHFFFAOYSA-N	459.568	2.246	0	40	JEAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC#N	33581349	CRLXIKDBUWTQFR-ZSOIEALJSA-N	470.394	2.368	0	40	JEAB	
CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2N2CCN(Cc3ccccc3)CC2)cc1	36596936	KQEAUQQNIUJAOS-PKTZIBPZSA-N	462.637	2.006	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)NC3=NS(=O)(=O)c4ccccc43)c2)C1	40157179	HGDFDIHYDXUPOO-HUUCEWRRSA-N	461.565	2.232	0	40	JEAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc(OC)cc(OC)c2)c1	57327879	AVJVFKJSCPQWIC-UHFFFAOYSA-N	459.524	2.454	0	40	JEAB	
Cc1cccc(N2CCN(CCCCNC(=O)[C@H](c3ccccc3)N3CCS(=O)(=O)CC3)CC2)c1	84210757	FDTGIVGWRLHNJS-SANMLTNESA-N	498.693	2.485	0	40	JEAB	
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	101637136	JNZPBHZFNZWDPB-ZIAGYGMSSA-N	462.524	2.459	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	216319597	GQEFZWJJNYIZPO-UHFFFAOYSA-N	491.538	2.065	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1	222665777	CFONDGWABZFLHD-UHFFFAOYSA-N	475.596	2.447	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2O1	222887287	VNDKPTXNKQYUCA-OAQYLSRUSA-N	458.536	2.371	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)CC1=O	408657903	PUECOLXUSGDUAK-AWEZNQCLSA-N	459.886	2.332	0	40	JEAB	
Cc1nn(C)cc1S(=O)(=O)N(C)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O	2037819017	DNIYLUYBGCIUSA-MRQKEVAZSA-N	477.627	2.346	0	40	JEAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)C(C)(C)C)n2)cc1OC	903597	LJVWELOCXBOFSK-UHFFFAOYSA-N	458.563	2.433	0	40	JEAB	
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	4772417	YSCJAZHVBGBAJL-RTBURBONSA-N	455.515	2.227	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)cc1	8735533	LVHITXYPGDDOFQ-VFNWGFHPSA-N	450.561	2.156	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nnc1C1CC1	8748066	PVCNOPPISCAVQW-UHFFFAOYSA-N	475.640	2.197	0	40	JEAB	
Cn1c(=O)c(C(=O)COC(=O)COc2cccc3ccccc23)c(N)n(Cc2ccccc2)c1=O	9507713	QWHJXXACWPENQD-UHFFFAOYSA-N	473.485	2.136	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)c2)CC1	9912405	GCWHUEWFZMBYOV-SFHVURJKSA-N	481.578	2.216	0	40	JEAB	
O=C(/C=C\c1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1	10256475	SWPYUAGBHLRXLX-CLFYSBASSA-N	469.505	2.360	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(c3nccs3)CC1)n2C	10503626	HFWAXDBYDYAEJZ-UHFFFAOYSA-N	490.655	2.342	0	40	JEAB	
O=C(/C=C/c1cccc2ccccc12)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OC[C@H]1CCCO1	12136968	SJUOGYOTFJHILB-XFOPUKRJSA-N	481.574	2.167	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1	12848034	YFCQGNPQVBBXEU-UHFFFAOYSA-N	498.608	2.344	0	40	JEAB	
O=C(N[C@H](CN1CCOCC1)c1ccccc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	12893822	PFXBFDVKAUYKIN-JOCHJYFZSA-N	482.606	2.037	0	40	JEAB	
COc1ccc(CCN(C(=O)CCC(=O)O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC	13370797	IKUSUINKEUEAQC-SFHVURJKSA-N	472.469	2.411	0	40	JEAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1	16236695	GYPHNXCRFOOSOT-UHFFFAOYSA-N	453.458	2.188	0	40	JEAB	
O=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1	17149931	DPYRWFVXKJJODV-UHFFFAOYSA-N	459.955	2.322	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CCn2c(=O)oc3ccccc32)oc(C)c1C(C)=O	17991946	FEEWNFTXZUBULO-UHFFFAOYSA-N	458.423	2.447	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	20244915	HHDAUIYYNBJIAB-UHFFFAOYSA-N	476.599	2.321	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCCO2	21498581	WNDLLKSRAJENQI-UHFFFAOYSA-N	468.915	2.465	0	40	JEAB	
C[C@@H]1CCc2nc(NC(=O)[C@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)sc2C1	21598894	QQCOLSAZVJGKEY-WBMJQRKESA-N	461.565	2.306	0	40	JEAB	
COc1cn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(CN2CCN(C(C)=O)CC2)cc1=O	22698538	MBPWUBBAXGXKSY-UHFFFAOYSA-N	466.460	2.179	0	40	JEAB	
Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1	22798629	YHSKYSHYIPYXEQ-RUZDIDTESA-N	450.583	2.460	0	40	JEAB	
O=C(CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCC2)Nc1ccc(F)c(F)c1	22909050	DQKWSLPNABBXCX-UHFFFAOYSA-N	464.538	2.463	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1	23819314	IWHPSHWASDUPKE-QFIPXVFZSA-N	458.902	2.213	0	40	JEAB	
C[C@H]1CN(Cc2csc(NC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)n2)C[C@@H](C)O1	28939948	ZELZKISHZBDFOY-IYBDPMFKSA-N	479.628	2.187	0	40	JEAB	
O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1	32705012	YXCFISYUIMGDAB-UHFFFAOYSA-N	454.430	2.022	0	40	JEAB	
CCc1nn2c(=O)cc(COC(=O)[C@@H]([C@H](C)CC)N3C(=O)c4ccccc4C3=O)nc2s1	32776195	ALTNCTWALDYUBZ-KZULUSFZSA-N	454.508	2.468	0	40	JEAB	
CC(C)CN1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1	32863579	YBQLPPSLICBUKH-MRXNPFEDSA-N	493.457	2.366	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1)N1CCOCC1	35307627	UCJXKKXJZQQZCV-UHFFFAOYSA-N	473.577	2.215	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)NCc1ccc(OC)cc1	35373949	MNPMNAJDLDLGBE-UHFFFAOYSA-N	475.549	2.256	0	40	JEAB	
O=C(Cn1nc2n(Cc3ccccc3)c(=O)c3ccccc3n2c1=O)Nc1ccc2c(c1)OCO2	35479976	BXFXFSSQUWHHMY-UHFFFAOYSA-N	469.457	2.227	0	40	JEAB	
CC[C@]1(C)Cc2c(sc3c2-c2nnc(SCC(=O)O)n2-c2nnc(SCC(=O)O)n2-3)CO1	39327494	DMIQBKVZAFNPSA-GOSISDBHSA-N	494.580	2.485	0	40	JEAB	
O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	39984230	DGUVYAMULRXFPQ-UHFFFAOYSA-N	470.334	2.434	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCC(O)CC2)cc1	57594519	AMECHQQNCJCGLF-HSZRJFAPSA-N	476.537	2.126	0	40	JEAB	
Cc1cc(Sc2ncccn2)ccc1NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	58175203	UFVLINIFZQFJDJ-CQSZACIVSA-N	459.553	2.040	0	40	JEAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]32)cc1	101951422	YWCKXCYCFNVUGT-QQLPRYBDSA-N	486.571	2.393	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1N1C(=O)CCC1=O	224006854	DPELFYKOHYKIDQ-VMPITWQZSA-N	469.563	2.368	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1cccc(Br)c1	224714137	VWULTHHQZJLRER-UHFFFAOYSA-N	496.427	2.364	0	40	JEAB	
COc1ccc([C@@H](CC(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c2oc(C)cc(=O)c2O)cc1	1547139208	LXILEEHHHYDOIY-GOSISDBHSA-N	491.500	2.004	0	40	JEAB	biogenic
COc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCn1ccnc1	2037942962	SCSZOYOXXVULFQ-DQEYMECFSA-N	471.529	2.487	0	40	JEAB	
CCCCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2cc(S(N)(=O)=O)ccc21	3402693	STRASXGTXXEJBJ-UHFFFAOYSA-N	467.598	2.375	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCCC1	8687299	QDAGNACZDQHHNK-UHFFFAOYSA-N	479.477	2.076	0	40	JEAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)N3CCc4ccccc4C3)n2C)cc1	9263206	CPGHQELOJNJELD-UHFFFAOYSA-N	465.579	2.360	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCCc2c[nH]c3ccccc23)c1	9379099	MPKQKJOZVSVLRU-UHFFFAOYSA-N	456.568	2.227	0	40	JEAB	
O=C1NCCN(C(=S)Nc2ccccc2F)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1	10339340	ZDQQRPKJKTZOTD-FQEVSTJZSA-N	455.559	2.062	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1	12030848	GDKNDJNUYQYPBG-INIZCTEOSA-N	451.522	2.076	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1C(N)=O	12786404	ROMHUCSDOAIOMR-UHFFFAOYSA-N	459.355	2.470	0	40	JEAB	
O=C(C1CCN(C(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)CC1)N1CCCCC1	12925235	BUBKHQWZQPKXLZ-LJQANCHMSA-N	472.611	2.099	0	40	JEAB	
Nc1ccn([C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(F)F)c(=O)n1	21982277	ZPUUYUUQQGBHBU-BLIXFSHQSA-N	471.416	2.441	0	40	JEAB	in-vitro
CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccncc3)CC2)ccc1Br	23800979	ZTZRSPUJZUTBPF-UHFFFAOYSA-N	467.389	2.052	0	40	JEAB	
COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1	32125135	BSIYVNOXBZBDLS-UHFFFAOYSA-N	462.597	2.212	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCc2ccccc2C1	34863351	QXCJNDUNGMTLNM-UHFFFAOYSA-N	484.441	2.402	0	40	JEAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	57589476	FUFDJHZAEFQUHE-UGKGYDQZSA-N	480.569	2.367	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)CC1	71772369	MRFKVAICCWPAOK-UHFFFAOYSA-N	474.521	2.421	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222888555	VJUOMWAMPKQTSH-MRXNPFEDSA-N	451.976	2.312	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223998192	PIPDYBITAFVYFX-GOSISDBHSA-N	461.584	2.178	0	40	JEAB	
C[C@@H]1CCCN(CCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)C1	225337758	MFFVHZFBALXYBL-GOSISDBHSA-N	453.605	2.242	0	40	JEAB	
Cc1nn(C)cc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1	257274839	NMWDUDAPVSKSDF-HSZRJFAPSA-N	462.978	2.281	0	40	JEAB	
CC(C)c1nc2cc(C(=O)N3CCC4(CC3)C[C@H](n3ccc(O)nc3=O)[C@@](C)(O)CO4)ccc2[nH]1	257337254	YSAXZTKMUGPOJC-CYFREDJKSA-N	481.553	2.336	0	40	JEAB	
Cc1nc2ccc(F)cc2c(=O)n1CCN1C(=O)[C@@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12	524734945	LTKQDGIJUKSECY-WPSZSDGUSA-N	450.470	2.070	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCC[C@@H](N3CCNC3=O)C2)c1	623364248	FMGSAISPZOEWDD-DHIUTWEWSA-N	496.633	2.435	0	40	JEAB	
COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(=O)N3)cc1	2264693	VQCXVORYVHJOLU-FQEVSTJZSA-N	494.813	2.328	0	40	JEAB	
COc1ccc(/C=C/C(=O)Nc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCOCC1	2654974	TUPMDLAWKYFZID-ONNFQVAWSA-N	459.524	2.326	0	40	JEAB	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)NCc1ccco1	2663090	HBUQLYKYMLKPGJ-UHFFFAOYSA-N	454.504	2.500	0	40	JEAB	
OC[C@@H]1O[C@@H](N(O)c2ccc(Oc3c(Cl)cc(Cl)cc3Cl)cc2)[C@H](O)[C@H](O)[C@@H]1O	5760858	QQYZNPLLTUXTGF-CWIFOLKKSA-N	466.701	2.435	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1	6146910	XPPZBQDASYQSAL-UHFFFAOYSA-N	477.539	2.246	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3cnc4ccccc4c3)n2)o1	6281134	CSQPSMPCMRKEHP-IBGZPJMESA-N	475.509	2.118	0	40	JEAB	
CC(C)[C@H]1C(O)=Nc2ccccc2N1C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C	8739937	ICBNHSSHDCOBRH-QGTPRVQTSA-N	462.503	2.288	0	40	JEAB	
Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCOCC1	9426783	UJNRIIIYHUURLC-UHFFFAOYSA-N	458.371	2.045	0	40	JEAB	
COc1ccccc1C(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C	9670935	JWVLCIWNVOXFDS-NRFANRHFSA-N	463.508	2.195	0	40	JEAB	
COc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)c1	10105047	CGPOFKKIWCIAKT-KRWDZBQOSA-N	452.559	2.179	0	40	JEAB	
COc1cn(CC(=O)Nc2ccccc2C(F)(F)F)c(CSc2nnnn2C)cc1=O	10254814	YGWTYTCEQCCFQK-UHFFFAOYSA-N	454.434	2.330	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N[C@@H]4C=CS(=O)(=O)C4)cc3s2)cc1	12324127	NNNBOERGQXBHTC-CYBMUJFWSA-N	479.561	2.146	0	40	JEAB	
CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(CCN5CCOCC5)nnc4c23)CO1	12389406	ZVICJFVBLNYQLD-UHFFFAOYSA-N	470.599	2.185	0	40	JEAB	
Cc1cc(-n2ccn3c(=O)n(CC(=O)Nc4cccc(F)c4)nc3c2=O)ccc1Br	12414678	ULIWXKWBMPIIMR-UHFFFAOYSA-N	472.274	2.496	0	40	JEAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	12635593	MLZOYLOGDLFLQP-PDFGSZSQSA-N	468.506	2.484	0	40	JEAB	
O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)[C@H](C(=O)NC[C@H]1CCCO1)c1ccco1	12641228	DKGFBFUTKQSWQM-CTNGQTDRSA-N	454.527	2.099	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)c2ccccc2NCCO)cc1S(=O)(=O)N1CCCCC1	13057096	UIXUMCLXEQNCFV-UHFFFAOYSA-N	475.567	2.369	0	40	JEAB	
O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccccc1)NCc1ccccc1	13502728	PPFCBOODHCJXTK-UHFFFAOYSA-N	495.557	2.039	0	40	JEAB	
Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)NCCc1c[nH]c2ccccc12	13721872	DSAZPORXKUMBNC-OAHLLOKOSA-N	461.565	2.310	0	40	JEAB	
COc1ccc([C@H](CNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)N(C)C)cc1	14121887	FVQVJNGDNCPBCH-PMACEKPBSA-N	456.568	2.028	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)c(=O)[nH]c1=O	14669895	OKNIQJDBNBOWCW-UHFFFAOYSA-N	468.558	2.167	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1	17169391	VGFUCTVRQWLSOR-UHFFFAOYSA-N	472.523	2.072	0	40	JEAB	
CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(CCNS(C)(=O)=O)s1	18012797	AORLAQNDDUSHCP-UHFFFAOYSA-N	479.502	2.449	0	40	JEAB	
COC(=O)c1cc2c(=O)n(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc2nc1C	19962794	AEIFFTUZCUJFFG-UHFFFAOYSA-N	451.464	2.072	0	40	JEAB	
Cc1cn2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc2n1CCCN1CCOCC1	20815337	JJQUDXJSCBLBJA-UHFFFAOYSA-N	486.576	2.382	0	40	JEAB	
O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCC(Cc2ccccc2)CC1	22801895	JNFCPOWBTYIQTP-UHFFFAOYSA-N	465.623	2.355	0	40	JEAB	
COc1cc(/C=C/C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)ccc1OCc1c(C)noc1C	23846148	YOBQAVPBIJYCSJ-ZEZYUPADSA-N	489.594	2.224	0	40	JEAB	
CC(C)[C@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	33937246	OLSZLJNUQFTOGT-AUSIDOKSSA-N	498.584	2.047	0	40	JEAB	
O=C(CN(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)COc2ccccc21)NC[C@H]1CCCO1	35312442	ROMHMDJDBAIACA-LJQANCHMSA-N	471.941	2.389	0	40	JEAB	
O=C(NCC1CC1)[C@H]1CCCN(C(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1	40150115	ORBRFTIHKIOVPD-AWEZNQCLSA-N	460.625	2.471	0	40	JEAB	
CC(=O)c1cccc(NC(=O)Cn2nc3c(N4CCN(c5ccccc5C)CC4)nccn3c2=O)c1	49400111	CXZSLTNGPKJOJD-UHFFFAOYSA-N	485.548	2.367	0	40	JEAB	
COc1ccc(N2C(=O)CN(Cc3ccc4c(c3)OCO4)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	55408643	SVRHDBXUWBGMFV-DLBZAZTESA-N	464.927	2.092	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2ccccc2O)CC1	58159116	HTFJGPYFTISXPB-GOSISDBHSA-N	458.584	2.326	0	40	JEAB	
O=C1C[C@@H](N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc2c(c1)OCO2	100191408	HTJGHVARIQKJNF-JOCHJYFZSA-N	480.540	2.473	0	40	JEAB	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(O)cc1)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(c4ccc(O)cc4)C(=O)[C@@H]3[C@H]12	100485702	OBHDAQCTNRIIMV-RMAYXJBTSA-N	456.454	2.071	0	40	JEAB	
COC(=O)c1cn(C(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c2ccccc12	222629630	JDQVBOVPRKSNID-UHFFFAOYSA-N	455.536	2.194	0	40	JEAB	
CN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(C)(=O)=O	224373852	QBTYFIHEALIEKH-UHFFFAOYSA-N	495.623	2.066	0	40	JEAB	
C[C@@]1(O)CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)C[C@H]1n1cnc2c(N)ncnc21	257214596	CMPDTUHNUZIHRK-JLTOFOAXSA-N	474.447	2.002	0	40	JEAB	
COC(=O)COc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1C	408591607	ITDFHKJUIWBCJH-UHFFFAOYSA-N	453.469	2.151	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)NC2COC2)C12CCN(C(=O)c1ccncc1)CC2	1549166312	CPGIRPUBROSYRE-QFIPXVFZSA-N	462.550	2.219	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCCN1C(=O)c2ccccc2C1=O	3408968	WFFKDEMJSCTDNP-PSKZRQQASA-N	477.926	2.057	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c1	8721348	HEOLFLQTSFAHCV-UHFFFAOYSA-N	472.596	2.241	0	40	JEAB	
Cc1nn(CC(=O)N[C@H](c2ccccc2)c2cccs2)c(C)c1S(=O)(=O)N1CCOCC1	8735137	VVSGXJOEFFTFPX-OAQYLSRUSA-N	474.608	2.488	0	40	JEAB	
Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	8790878	DQMBDTVVPLOFOQ-DOWOIAEBSA-N	461.518	2.131	0	40	JEAB	biogenic
O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	8825000	DUWZTVDSEWSDKR-MRXNPFEDSA-N	457.478	2.317	0	40	JEAB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)n1	8868519	FUZYGWFZUDOWBY-LBPRGKRZSA-N	478.017	2.205	0	40	JEAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1	9112546	QFSXSRXJMYGXCQ-OPAMFIHVSA-N	493.557	2.026	0	40	JEAB	
O=C(COC(=O)C[C@H]1SC(N2CCCC2)=NC1=O)Nc1c(F)c(F)c(F)c(F)c1F	9315885	JCRYLLPVEMPKIL-SSDOTTSWSA-N	451.373	2.348	0	40	JEAB	
COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)ccn3n2)cc1OC	9327549	LXAGMUNPMNWMJR-UHFFFAOYSA-N	462.462	2.225	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)C[C@@H](NC(C)=O)c2ccccc2)sc(C(=O)NC)c1C	9384666	DBGXGHBDDBBZBF-MRXNPFEDSA-N	489.550	2.342	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@@H]1c1ccccc1	9683173	NHJOUWUQWRRJAF-HRAATJIYSA-N	455.511	2.192	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1=O	9789755	PPJWNCXZBZKENA-QHCPKHFHSA-N	470.551	2.363	0	40	JEAB	
CCOC(=O)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1	11858313	XNEOXLVCBIXDAT-UHFFFAOYSA-N	452.510	2.039	0	40	JEAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C)o2)CC1	12514997	FHZRQMGVXHGRTA-UHFFFAOYSA-N	462.572	2.003	0	40	JEAB	
COc1ccc(NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)cc1S(=O)(=O)N(C)C	12765774	PYDCEAALQUKARM-UHFFFAOYSA-N	474.583	2.235	0	40	JEAB	
O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CN1Cc1ccccc1Cl	13010110	GMBXURTYOPLHHM-QGZVFWFLSA-N	479.961	2.361	0	40	JEAB	
O=C(c1ccc(-c2nnn[nH]2)cc1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	14168418	URUXMRBLCRWAKO-UHFFFAOYSA-N	462.901	2.028	0	40	JEAB	
Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)ccc12	14891499	FFUCNABOQUUMCM-GOSISDBHSA-N	468.487	2.139	0	40	JEAB	
COc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCOCC3)nn2)c(OC)c2c1OCO2	15106991	IVRGQBJKLZLESM-CQSZACIVSA-N	494.508	2.027	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)ccc3O)CC2)cc1OC	16498055	XBXOEDASCOSWBF-UHFFFAOYSA-N	485.356	2.319	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2=O)cc1	19877372	GTSZFTOCQBOMLZ-NRFANRHFSA-N	462.506	2.475	0	40	JEAB	
Cc1cc(CN2CCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)no1	22789712	QTIAAPFAUMYQFS-UHFFFAOYSA-N	475.615	2.304	0	40	JEAB	
COCCn1nnnc1[C@H](c1ccc(OC)cc1)N1CCN(Cc2ccccc2OC)CC1	22928867	ZWBHILBIGJHZPP-QHCPKHFHSA-N	452.559	2.244	0	40	JEAB	
NC(=O)c1ccc(NC(=O)Cn2c(=O)nc(-c3ccco3)c3nc(N4CCCC4)sc32)cc1	32615498	GYFJEIPOJGMCAB-UHFFFAOYSA-N	464.507	2.451	0	40	JEAB	
CN(C)C(=O)CSc1nnc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n12	33292142	SPEIVEPVELZRDG-UHFFFAOYSA-N	456.572	2.064	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C	36379634	IZORZNSJSKWTGD-UHFFFAOYSA-N	451.570	2.422	0	40	JEAB	
CS(=O)(=O)N1CCc2cc(C(=O)NCCN3C(=O)S/C(=C/c4ccccc4)C3=O)ccc21	39978444	NKQGCEHYXCGTNR-CPNJWEJPSA-N	471.560	2.475	0	40	JEAB	
O=C(CSc1nnc2c(=O)n(-c3ccccc3)ccn12)N1CCN(c2ccc(F)cc2)CC1	46047373	LWKBEKVYTQIIJN-UHFFFAOYSA-N	464.526	2.460	0	40	JEAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCC(C)CC2)CC1	67336902	FVMUKTOCLVCZKA-UHFFFAOYSA-N	475.615	2.202	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222889594	JIPIFZXXTWVDSK-SFHVURJKSA-N	461.584	2.057	0	40	JEAB	
COC(=O)c1cc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc(C(=O)OC)c1	223217746	YGJSXGAPBQZTLO-UHFFFAOYSA-N	478.523	2.453	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223520495	NSKUQGCEEFZSRJ-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223795952	DNPDBUXSWYVWKE-MRXNPFEDSA-N	477.558	2.348	0	40	JEAB	
Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CN(C(=O)c3cnoc3C)CCO2)ccc1Cl	585282927	BTVJRXKJPILPCP-XMMPIXPASA-N	490.988	2.399	0	40	JEAB	
Cc1nc(C(=O)N2CCC[C@@]3(CC=CCOc4ccccc4C(=O)NCCNC3=O)C2)co1	2037818638	ASHJCPLZUVEEFV-DEOSSOPVSA-N	452.511	2.090	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=S)N1c2ccccc2C[C@H]1C	3269481	GCPZVUMOAREOKZ-MRXNPFEDSA-N	459.593	2.482	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1	8442011	YZPBDRFUKLEPAO-UHFFFAOYSA-N	480.594	2.195	0	40	JEAB	
CC(=O)N[C@H]1[C@H](Oc2ccc(Cl)cc2Cl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8834021	XPAAADFOPLSXHD-LASHMREHSA-N	492.308	2.028	0	40	JEAB	biogenic
O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1ccc(O)cc1	9576799	JKOMPBFVYPPNDU-AWEZNQCLSA-N	451.932	2.201	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC[C@@H](c2ccco2)N2CCCC2)CC1	9714339	QPEUDFOKQIIYQY-SFHVURJKSA-N	450.561	2.238	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc2c(c1)OCCCO2	9739846	YGLGXMANQKVGOW-UHFFFAOYSA-N	472.563	2.485	0	40	JEAB	
COc1cn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(CSc2nnnn2C)cc1=O	10254858	LGYFGFFRGSOHCE-UHFFFAOYSA-N	454.434	2.330	0	40	JEAB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccs3)c2=O)=C(C(=O)OCC)[C@H]1c1cccs1	12467144	BMBQXCMFLGSXOJ-GOFCXVBSSA-N	488.612	2.063	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(c2ccccc2O)CC1	12546671	JZUOXEFDQFOYRK-UHFFFAOYSA-N	488.610	2.336	0	40	JEAB	
CCn1c(=O)c(=O)n(C[C@H](O)COc2cccc3ccccc23)c2cc(S(=O)(=O)N(C)C)ccc21	12943838	PZBNXRBMLNALHO-SFHVURJKSA-N	497.573	2.027	0	40	JEAB	
CC(C)[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13498806	OLSZLJNUQFTOGT-WMZHIEFXSA-N	498.584	2.047	0	40	JEAB	
COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1	20291035	ANTGYDCGXHEUJY-UHFFFAOYSA-N	480.521	2.448	0	40	JEAB	
Cc1sc2nc(CN3CCN(CC(=O)N4CCC(c5ccccc5)=N4)CC3)[nH]c(=O)c2c1C	22247882	SCBRBBMINGUZNH-UHFFFAOYSA-N	464.595	2.356	0	40	JEAB	
O=C(NCCCN1CCOCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br	22688404	NDFRTMDXCSGDHP-UHFFFAOYSA-N	474.421	2.076	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3cccc(I)c3)CC2)C1	22932842	WNWNLPCXJFVYDI-CALCHBBNSA-N	498.409	2.352	0	40	JEAB	
CC(C)[C@H](NC(=O)CN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc2c(c1)OCCCO2	23267438	RVNJHMZMISYKCB-SANMLTNESA-N	472.630	2.291	0	40	JEAB	
O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)ccc21	23865410	XNXTUEPLYMGCSM-IFMALSPDSA-N	454.548	2.086	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O	23866702	BZMQNWUYHCZOBJ-OAQYLSRUSA-N	477.443	2.376	0	40	JEAB	
O=C1C(=O)N(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccc(Br)cc21	23873445	CNKPGVDOAPUFBZ-UHFFFAOYSA-N	496.358	2.472	0	40	JEAB	
COCCN(C(=O)c1ccc(COc2ccccc2)o1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	24015357	OEVGXWNFMOHTIE-UHFFFAOYSA-N	456.499	2.240	0	40	JEAB	
COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1	35672364	LKIBIEPUTWHVMU-MRXNPFEDSA-N	455.554	2.090	0	40	JEAB	
CCn1c(CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	40034358	JHECAVFPNZFSOV-QFIPXVFZSA-N	473.530	2.413	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)n1	44883774	ISTJFQOOQWDOPD-UHFFFAOYSA-N	462.509	2.158	0	40	JEAB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1	96178687	GWHFONDMTYQMBJ-RTBURBONSA-N	456.502	2.403	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1	408590562	HVTDUSIWRUNUII-LLVKDONJSA-N	456.904	2.449	0	40	JEAB	
COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1	408614574	DTJJPVYFCGGFCL-KRWDZBQOSA-N	455.511	2.218	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408650918	AGXNMAITCQHVGS-NUTGUDPMSA-N	461.312	2.435	0	40	JEAB	
COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O	409122947	CORGUGNSCXQAIW-KPKJPENVSA-N	463.249	2.437	0	40	JEAB	
CCc1noc(CCC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)n1	643559214	QTJJIUKYOVSQAR-OAHLLOKOSA-N	491.976	2.154	0	40	JEAB	
O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2	2056226548	ULSGCHOELYEJAN-KXBFYZLASA-N	458.387	2.454	0	40	JEAB	
Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	931289	GALYTSSVHLMAJW-UHFFFAOYSA-N	461.569	2.268	0	40	JEAB	
O=C(CSc1nnnn1Cc1ccccc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	8777524	PCAUXKPMLSTQRT-IBGZPJMESA-N	457.581	2.029	0	40	JEAB	
O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9466559	QIHPVWJCURKUMO-UHFFFAOYSA-N	468.535	2.385	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1C(=O)N1CCOCC1	9526113	ATVAMRDMZVPMTQ-UHFFFAOYSA-N	473.551	2.204	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)CC1	9728030	XKAQMBQLRGDLNF-UHFFFAOYSA-N	490.670	2.458	0	40	JEAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C1=O	9884502	PCLMQYQMSOSFSR-HXUWFJFHSA-N	450.846	2.333	0	40	JEAB	
O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)NCCc1ccccc1	10781424	GWEIWNQVHOFDRJ-UHFFFAOYSA-N	489.775	2.283	0	40	JEAB	
NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccc(F)cc2)c1N	12467062	ASRCXMHOPPYAGB-UHFFFAOYSA-N	459.478	2.061	0	40	JEAB	
COc1ccc(NC(=O)CSc2ccc(NC(C)=O)cc2)cc1S(=O)(=O)N1CCOCC1	12549236	MFXAUDAFKIUWNG-UHFFFAOYSA-N	479.580	2.405	0	40	JEAB	
COc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc(OC)c1OC	12808388	KLGOXJHFCZKZTE-XMMPIXPASA-N	485.493	2.279	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(Cc3cccs3)n2C)C1=O	12909296	WOAJXEWVMNXBFO-NRFANRHFSA-N	470.580	2.448	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)NCCc1ccccc1	13038408	QUOAQWXCPLLNTD-UHFFFAOYSA-N	455.502	2.371	0	40	JEAB	
O=C(Cc1ccc(N2CCCC2=O)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	13114623	GIVSQEJRXHTYPF-UHFFFAOYSA-N	459.543	2.418	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc2c(c1)CCC2	13149857	WMMTYIVWSDODGG-IZZDOVSWSA-N	470.547	2.391	0	40	JEAB	
Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)C[C@H]2CCCO2)c1	13503665	QABSTQIXZMIZQI-OAQYLSRUSA-N	452.555	2.475	0	40	JEAB	
CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	13845047	UXNQESBCLIXBOB-UHFFFAOYSA-N	497.556	2.288	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2cccs2)c(N)n1	16842466	GKKHMXAXQPSZGB-UHFFFAOYSA-N	464.550	2.471	0	40	JEAB	
COc1ccc([C@@H](CC(=O)NCCCN2CCOCC2)N(C)S(=O)(=O)c2ccccc2)cc1	19936276	WSEGVZFDEJVXNL-HSZRJFAPSA-N	475.611	2.286	0	40	JEAB	
CC(C)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1	20803139	PTBJTWLUZXRKGB-XMMPIXPASA-N	495.599	2.427	0	40	JEAB	
CCn1c(CCC(=O)NCc2cccnc2-n2cccn2)nc2cc(S(=O)(=O)N(C)C)ccc21	24590517	FPHROZPFLBSIHU-UHFFFAOYSA-N	481.582	2.136	0	40	JEAB	
O=C1N[C@H](CCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(O)=Nc2ccccc21	36589894	JRJJFWWECUNWHP-LJQANCHMSA-N	450.495	2.240	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccncc4)CC3)O2)cc1	96036711	BXICEHMMGGHZFR-NRFANRHFSA-N	461.522	2.133	0	40	JEAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)[C@@H]1CC(=O)N(Cc2ccco2)C1	96600700	JSAXZKRQGCPBFC-VTNJTDAWSA-N	483.502	2.210	0	40	JEAB	
COc1ccc(N[C@H]2CC(=O)N(c3c(C)cccc3C)C2=O)cc1S(=O)(=O)N1CCOCC1	102286047	BJYSCUUFYHRMTH-SFHVURJKSA-N	473.551	2.077	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223564845	CKXGQWQEWBVQLP-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224108365	RPKQTNJPBNNRKL-NRFANRHFSA-N	461.584	2.405	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(CN2CCOCC2)cc1	224587426	DCVFMXDBWYLBHO-UHFFFAOYSA-N	475.611	2.027	0	40	JEAB	
CCCOc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1	224735696	QGECYABSTHOFHP-UHFFFAOYSA-N	475.611	2.390	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)s1	224976605	DAZUKNWARJIXDR-UHFFFAOYSA-N	466.566	2.361	0	40	JEAB	
Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c1	408574146	CMRRRONALNJDAF-OAQYLSRUSA-N	494.592	2.122	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCCN3CCOCC3)cc2)cc1C	408593776	OEJODUZMZDCPNZ-UHFFFAOYSA-N	461.584	2.322	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1	408704175	YHHPNWCYXVAIHV-VMPITWQZSA-N	469.607	2.487	0	40	JEAB	
COc1cccc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)n1	585285743	MKEPGOIRHIGTAI-XMMPIXPASA-N	489.956	2.283	0	40	JEAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)/C=C/c2cccs2)CCCCOC[C@@H](O)[C@H]1O	643551457	KTSMKYSLOCDTEJ-VCPXQYERSA-N	496.670	2.400	0	40	JEAB	
CN1CCC[C@@H](NC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1	643558492	NNHKLEFWQLCZFR-JOCHJYFZSA-N	456.631	2.201	0	40	JEAB	
COc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)cnc32)cc1	1330827	VSJCAKPICVQXGM-UHFFFAOYSA-N	462.485	2.079	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@@H]1c1ccccc1OC	1409429	ODYIDRCCBOQJFK-YDJIHCHBSA-N	475.526	2.129	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(F)c3)[nH]c2=O)cc1OC	2712606	HRYACVOYKLYKJK-UHFFFAOYSA-N	473.486	2.492	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C	3274342	XJGYKURHSMMTAU-UHFFFAOYSA-N	460.552	2.439	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2)C[C@@H](C)O1	9127875	ZPCQXNZUAHHULH-RTBURBONSA-N	471.579	2.083	0	40	JEAB	
COCCN1C(=O)/C(=C\Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)C(=O)NC1=S	9282959	UOLNYXMZMHJGGP-VKAVYKQESA-N	460.519	2.391	0	40	JEAB	
COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)cc1OC	9382115	VSVWBMKFNQLONY-KRWDZBQOSA-N	453.542	2.186	0	40	JEAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=S)NC[C@@H]2CCCO2)CC1	9490897	NYNVLWRPYVCIPZ-SFHVURJKSA-N	481.688	2.078	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(C)Cc1cnn(Cc2ccccc2)c1	9586992	JZEJFJLDQAHZCN-HXUWFJFHSA-N	497.621	2.411	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc(F)c(F)c1F	9665187	WBTRDXUEELNHBW-UHFFFAOYSA-N	472.441	2.229	0	40	JEAB	
O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccncc1	9715305	ZDPFAFMGTCBHGX-SFHVURJKSA-N	464.975	2.101	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1	10231957	XLGXAQICZXIIFR-QGZVFWFLSA-N	453.842	2.438	0	40	JEAB	
O=C(OCC(=O)N1CCCc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	10794342	OYFUHGWWUQSQRN-UHFFFAOYSA-N	478.954	2.497	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc(=O)n2ccccc2n1	11301657	CSHRMWDDNKXSIT-KRWDZBQOSA-N	481.983	2.491	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)CNC(=O)C1CCCCC1	12487133	SDDRLAUAXNLLPL-UHFFFAOYSA-N	479.599	2.348	0	40	JEAB	
COc1ccc2nc(SCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)[nH]c2c1	12520688	APXOKWJGBXWZMH-FQEVSTJZSA-N	468.535	2.174	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1	12891349	OPCSZSCYGOCTPL-VBZBYZBJSA-N	462.502	2.065	0	40	JEAB	biogenic
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F	12998517	KCHCOIKPIRQJMS-QGZVFWFLSA-N	469.485	2.277	0	40	JEAB	
Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)sc2nc3n(c(=O)c12)CCC3	15713373	DKFUNYOSISZAPM-UHFFFAOYSA-N	494.545	2.138	0	40	JEAB	
CN(C)C(=O)CN1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)CC1	22930571	GMTREKNEFHYNDA-HXUWFJFHSA-N	463.538	2.409	0	40	JEAB	
COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1	23867081	XXYRUFQJCHBQJH-OAQYLSRUSA-N	491.585	2.250	0	40	JEAB	
COC(=O)Cc1c(C(=O)OC)sc2[nH]c(CSc3nnc(-c4ccco4)o3)nc(=O)c12	24749434	MULZTEBDFYGGGF-UHFFFAOYSA-N	462.465	2.422	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC1	35269302	IGEKEVQUCICUGN-UHFFFAOYSA-N	469.586	2.031	0	40	JEAB	
COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)N3CCOCC3)n2)cc1	35682982	KTXSWUKLZXWMTF-KRWDZBQOSA-N	470.551	2.247	0	40	JEAB	
COc1cccc2cc(C(=O)NCCn3ncc4c(=O)n(Cc5ccccc5F)cnc43)c(=O)oc12	36653537	VTWPGGMOFNTUGA-UHFFFAOYSA-N	489.463	2.325	0	40	JEAB	
CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)CSc3nc4ccccc4o3)c2n1	36655710	GRAAFTKGBZWRTF-UHFFFAOYSA-N	485.595	2.435	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2cccc(OCCN(C)C)c2)C(C)C)cc1	40151655	MNEMAMHRBPLFAZ-JOCHJYFZSA-N	463.600	2.255	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4Cl)CC3)n2Cc2ccccc2)n(C)c1=O	54263562	YBVQVRKVOSZRST-UHFFFAOYSA-N	478.984	2.458	0	40	JEAB	
CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)C1	58314248	LFXLNJIGXPFETQ-NRFANRHFSA-N	470.476	2.447	0	40	JEAB	
CC(=O)c1cccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)c1	102698058	OPDGTAOECVHBFE-HXUWFJFHSA-N	475.954	2.181	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	223300405	BZKHDOLCIRDQKM-UHFFFAOYSA-N	463.556	2.256	0	40	JEAB	
CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(C)cc1)S(C)(=O)=O	225776854	OWCZSBLFAMCNTF-CYBMUJFWSA-N	458.587	2.295	0	40	JEAB	
COCCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O	409136943	ZDSPXDUCZFEODS-KPKJPENVSA-N	493.275	2.446	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)N3CCCC[C@@H]3C)nc3c2c(=O)n(C)c(=O)n3C)cc1	930511	ATCUBBNEWKRVAV-INIZCTEOSA-N	455.584	2.284	0	40	JEAB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC(=O)NC2CCCCC2)C1=O	2629790	DHMBHMFLNZLMMF-IBGZPJMESA-N	451.321	2.375	0	40	JEAB	
Cc1ccc(C)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	3317191	XVEAMGYJTDHWLD-UHFFFAOYSA-N	460.552	2.439	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	6498994	OLXBWOXNBYMTNO-SFHVURJKSA-N	473.595	2.225	0	40	JEAB	
O=C1NCCN(C(=O)Nc2cccc(Cl)c2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1	9129098	OZJLTYVILBFNNA-HXUWFJFHSA-N	455.946	2.411	0	40	JEAB	
O=C(NCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccc2ccccc2c1	9336503	RJBIQQSWKRBGSI-QHCPKHFHSA-N	459.502	2.080	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	9516611	KUUMFVCQVCCMJF-HXUWFJFHSA-N	481.571	2.402	0	40	JEAB	
CCN(CC)CCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2	9739377	JIZSGYYATYZSRJ-UHFFFAOYSA-N	464.613	2.286	0	40	JEAB	
COC(=O)c1c(NC(=O)c2ccccc2S(C)(=O)=O)sc2c1CCN(C(=O)OC)C2	9762040	UHAMEIDCTHNIIC-UHFFFAOYSA-N	452.510	2.315	0	40	JEAB	
O=C(c1ccco1)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)CC1	9834488	HVBVGSOASUSIFK-UHFFFAOYSA-N	496.383	2.425	0	40	JEAB	
CS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1	10386674	COMIEAJXLHHPRG-UHFFFAOYSA-N	458.945	2.017	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)Cn1cnc3c(Cl)cc(Cl)cc3c1=O)C2=O	11320842	RITOLLRNSSXNOE-UHFFFAOYSA-N	452.298	2.235	0	40	JEAB	
Cc1cnc2c(S(=O)(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)s3)cccc2c1	12557650	PEEKKHKFEDORAR-UHFFFAOYSA-N	467.594	2.104	0	40	JEAB	
Cc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)o1	12714857	FJBKCUVJYOAMIP-KXBFYZLASA-N	483.550	2.409	0	40	JEAB	
CCc1ccc2c(c1)[C@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	12883824	FVWWFMQCZSVIQM-GGISIDAXSA-N	461.518	2.077	0	40	JEAB	biogenic
CSCc1nnc(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)o1	12895354	PDFJVKWELIDEQS-KPKJPENVSA-N	454.599	2.170	0	40	JEAB	
CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2CCCN21	15956645	CLWQBSBRNHEKIC-PNOLHXSVSA-N	459.502	2.405	0	40	JEAB	biogenic
O=C(Cc1csc(N2CCCC2=O)n1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	17912262	DTTDVMOZTJSQJS-UHFFFAOYSA-N	498.996	2.361	0	40	JEAB	
COC(=O)c1cc2c(=O)n(-c3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)ccc2nc1C	19962796	ALFDPHAWKWGQQA-UHFFFAOYSA-N	465.491	2.380	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN([C@@H](C(=O)OC)c3ccccc3Cl)CC2)NC(=O)N[C@H]1CC	22806667	VWVHXFQBRVYALS-FXAWDEMLSA-N	478.977	2.080	0	40	JEAB	
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCN(CC(=O)N(C)C)CC2)cc1OC	22808115	KVOISBHRKFBEGV-FQEVSTJZSA-N	499.637	2.149	0	40	JEAB	
Cc1cc(NC(=O)[C@H](C)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)no1	24843434	ZQLJZZZJQADZOJ-IRXDYDNUSA-N	493.586	2.034	0	40	JEAB	
CCCCn1c(N)c(N2CCOCC2)c(=O)n(CC(=O)Nc2ccc(N3CCCCCC3)cc2)c1=O	32810225	IVGGRVUMIVXJAD-UHFFFAOYSA-N	498.628	2.248	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)CSc1ccccc1F)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32971961	ZFBOVXRFEICKBH-UHFFFAOYSA-N	493.605	2.154	0	40	JEAB	
Cc1cc(NC(=O)CSc2nnc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)s2)no1	35597063	JMETYJUWZUDATP-UHFFFAOYSA-N	488.551	2.256	0	40	JEAB	
O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)c1cnc2c(c1)c(=O)nc(O)n2Cc1ccccc1	36391260	PHPZZHVSYAHQEL-JOCHJYFZSA-N	485.544	2.176	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)CNC2(c3ccc(OC)cc3)CCCC2)c(=O)[nH]c1=O	58202291	XIKKISKCHFVPMZ-UHFFFAOYSA-N	457.575	2.340	0	40	JEAB	
CCOc1ccc(CNC(=O)c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2N)cc1	71772273	PDEHIJQEXNUCOI-UHFFFAOYSA-N	456.547	2.445	0	40	JEAB	
O=C(O)c1ccc(NC(=O)[C@H]2[C@H]3O[C@@H](C(Br)=C3Br)[C@@H]2C(=O)O)cc1	100352220	CXAUTYWPHAIQED-GAJNKVMBSA-N	461.062	2.423	0	40	JEAB	
Cc1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCN(C)CC1	223787238	QTSVCRSEIWNEGR-UHFFFAOYSA-N	456.568	2.310	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1N1C(=O)CCC1=O	225205905	ARIVFFXTAAPEBA-OAHLLOKOSA-N	487.534	2.058	0	40	JEAB	
COc1ccc([C@@H](CC(N)=O)c2oc(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1	257198488	AKYXQALDYQSJGE-YRISNDGFSA-N	491.544	2.142	0	40	JEAB	
CS(=O)(=O)N1CCC[C@@]12CCN(CC(=O)Nc1ccc(OCc3ccccc3)cc1)C[C@@H]2O	257252001	JTEIMPRGCZQQBI-UPVQGACJSA-N	473.595	2.065	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408657164	GLFRAZGNWBANLG-KLDKWKSESA-N	470.522	2.402	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1OC	504170583	MWFVGEUONIDNNX-XNZYNNNKSA-N	461.518	2.173	0	40	JEAB	biogenic
Cc1ccc(CC(=O)N2CCN3CCn4c(C(=O)NCC5CCCCC5)nnc4[C@H]3C2)cc1	585109975	YKYPPWFFHCZJSW-OAQYLSRUSA-N	450.587	2.338	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(C(=O)Cc1ccccc1)C2	1549167289	NHMGIGUBTHPPEF-DEOSSOPVSA-N	461.562	2.317	0	40	JEAB	
C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1	3359091	DOLXLUJRDMTXBB-HIFRSBDPSA-N	469.571	2.046	0	40	JEAB	
O=C1CN(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c2ccccc2N1	3367626	SLSOQZCORYIZAN-UHFFFAOYSA-N	479.514	2.307	0	40	JEAB	
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1	4101272	DLNRKMHQYFNWNT-UHFFFAOYSA-N	466.538	2.302	0	40	JEAB	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC	4176610	RSMOCRIXTHPCBX-UHFFFAOYSA-N	474.510	2.336	0	40	JEAB	
Cc1ccc(Cl)c(OCC(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	9255662	LFADHXDZTIVBJW-UHFFFAOYSA-N	467.927	2.474	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)c(=O)c2cc3c(cc21)OCO3	9306687	MZBUXOMDWDMBNZ-ZDUSSCGKSA-N	465.462	2.278	0	40	JEAB	
CCS(=O)(=O)N1CCC(C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)CC1	11187234	DRTBHZWVZWKVLP-UHFFFAOYSA-N	459.524	2.143	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2=O)c(OC)c1	12604871	MJZSFRQUCLKTTN-INIZCTEOSA-N	473.551	2.480	0	40	JEAB	
NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	12734086	KORNESDDOKDRSF-OAQYLSRUSA-N	493.541	2.311	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1nnc(-c2ccccc2)n1	12906780	UUGYQUIXXSVQTH-UHFFFAOYSA-N	456.528	2.162	0	40	JEAB	
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)Nc1ccc(Br)cc1F	12909180	FORZUGMROROKHM-UHFFFAOYSA-N	458.309	2.173	0	40	JEAB	
C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N1CCc2[nH]c3ccccc3c2C1	12995176	UFCGZMQMZJYUFS-HNNXBMFYSA-N	454.552	2.121	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	13371023	FBHZBLHSTRRTPG-DJXIIVBGSA-N	499.614	2.449	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c(C)c1	15336157	WGEGLCLOJKHFTF-UHFFFAOYSA-N	465.597	2.299	0	40	JEAB	
C[C@H](NC(=O)COC(=O)c1cccc(C(=O)OCC(=O)N[C@H](C)c2ccco2)n1)c1ccco1	18970698	DIULVQWERQRUBL-GASCZTMLSA-N	469.450	2.336	0	40	JEAB	
Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3cccc(Cl)c3)CC2)cc1	19797031	FLKZBTGJNWZGGT-SFTDATJTSA-N	469.028	2.410	0	40	JEAB	
CCn1c(COC(=O)[C@H](C)N2C(=O)c3ccc(C)cc3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	22521677	TXUWVZFRIOMOIN-HNNXBMFYSA-N	498.561	2.343	0	40	JEAB	
CC[C@@H](C)N(C(=O)CN1CCN(Cc2nc3ccccc3s2)CC1)[C@H]1CCS(=O)(=O)C1	22917549	QHBDJKWMJLFBMA-MSOLQXFVSA-N	464.657	2.228	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O	22918474	CRJNDXAJASVILO-AREMUKBSSA-N	462.550	2.446	0	40	JEAB	
CC(C)CCN1C(=O)c2ccc(C(=O)NCc3ccccc3S(=O)(=O)N3CCOCC3)cc2C1=O	25060334	IGJYLTDPVZIQKZ-UHFFFAOYSA-N	499.589	2.280	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOc4ccccc43)CC2)c1	25312497	LJECJBWHXNPIQL-UHFFFAOYSA-N	471.579	2.342	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@H](C(=O)OC(C)C)[C@H]3C2=O)cc1	32594702	GQAKSUCFVQTQEH-NFAWXSAZSA-N	476.532	2.312	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cc(F)cc(F)c3)c2=O)cc1	44837105	ROVJMJNHPFZQLI-UHFFFAOYSA-N	468.420	2.130	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)Oc2ccccc21	44900078	CJMUHVHUBVBZBK-QGZVFWFLSA-N	494.576	2.110	0	40	JEAB	
Cn1c(=O)c2c(nc(SCN3C(=O)c4ccccc4C3=O)n2CCc2ccccc2)n(C)c1=O	65501886	SNIQMKAVEKDMLX-UHFFFAOYSA-N	475.530	2.022	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2cc(OC)c(=O)cc2CN2CCCCC2)CC1	95476045	JQFDYOIIBHJHAI-UHFFFAOYSA-N	454.571	2.200	0	40	JEAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)N1CCc2ccccc2C1	101490674	OYTHRHRGMVFNGK-TYKWCNGQSA-N	469.607	2.472	0	40	JEAB	
NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1	222719755	OELWIVOMVXMVJK-UHFFFAOYSA-N	465.531	2.483	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCCN1CCOCC1	408594217	PBYFXHZPIRFMAT-UHFFFAOYSA-N	473.595	2.045	0	40	JEAB	
Cc1ccc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c(=O)n1C	643557034	SKRXZIWTRLFKCE-SANMLTNESA-N	467.566	2.169	0	40	JEAB	
CCCSc1nc(NC2=C(c3ccc(F)c(F)c3)C2)c2nnn([C]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1	1560406277	YDOBKPCOCIVAPC-RYQLBKOJSA-N	475.501	2.095	0	40	JEAB	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1	4301964	YXIJPQYJVNVKHR-HOTGVXAUSA-N	459.609	2.097	0	40	JEAB	
O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	9367417	LWFSYGCFXPRRFM-UHFFFAOYSA-N	499.574	2.439	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1	9962764	QLRNETORSKHLLT-UHFFFAOYSA-N	455.536	2.210	0	40	JEAB	
CCOc1ccc(NC(SCC(=O)NCc2ccco2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	9974244	NSYKJXYHMDQWKU-UHFFFAOYSA-N	472.523	2.402	0	40	JEAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	10701366	UHEUEVYHRJIMHG-KRWDZBQOSA-N	480.521	2.256	0	40	JEAB	
CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c1	11357330	DGSOFSMOCOAZMD-UHFFFAOYSA-N	472.567	2.259	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3ccccc3n2C)cc1	12560346	HLQCMEKNHJMUTF-QURGRASLSA-N	463.581	2.264	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(NC[C@H]4CCCO4)s3)CC2)cc1	13127151	KJOZGSWWSHFTCL-MRXNPFEDSA-N	497.668	2.063	0	40	JEAB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1	13249281	IEYLVQKFXAIZGE-RZXPCSSPSA-N	457.508	2.169	0	40	JEAB	
Cn1ncc2c(N3CCN(C(=O)c4nn(-c5ccccc5)c(=O)c5ccccc45)CC3)ncnc21	14731152	RDBCGJWSMSYIED-UHFFFAOYSA-N	466.505	2.025	0	40	JEAB	
O=c1[nH]c(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc3c(c2)OCCO3)nc2ccccc12	16087688	WKIZQLOGKWJOTJ-OAHLLOKOSA-N	457.508	2.064	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3nccnc32)c(OC)c1	16841882	KRXVKFVIXMYASY-UHFFFAOYSA-N	481.896	2.311	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)Nc2cccnc2Cl)c1	20864098	ZHRISUIKQKDNJO-UHFFFAOYSA-N	466.947	2.381	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)cc1	27354887	IKZUNUOEITVWRR-MRXNPFEDSA-N	481.582	2.468	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](Cc3ccccc3)NC(N)=O)CC2)c1C	29976263	AORALRRRJSBVQI-OAQYLSRUSA-N	472.611	2.033	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)CC1	32954512	KLMFBOLCFOGALH-GDBMZVCRSA-N	480.945	2.435	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N[C@@H](C)CCc4ccccc4)c(=O)c3s2)C1	67226314	QOALHJYSXNYQNB-HKUYNNGSSA-N	496.637	2.343	0	40	JEAB	
O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1	69967626	ULAWBBHOYCBZIX-SGNDLWITSA-N	451.567	2.401	0	40	JEAB	
CC(C)n1cnc([C@H]2CN(S(C)(=O)=O)c3ccc(C(=O)NCCc4ccncc4)cc32)n1	96156466	ZTLMMNJAXQJIJC-IBGZPJMESA-N	454.556	2.138	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223585521	CDKFUDKGXMCKQK-GOSISDBHSA-N	471.579	2.473	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)cc1C	226065589	XMSPCJXFXKJBPV-UHFFFAOYSA-N	483.612	2.260	0	40	JEAB	
CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)CCN2C)c1	257200622	AECLBOQGZJDRDR-QHCPKHFHSA-N	486.016	2.463	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1OC	408558963	KSNXNBBNWGHLDO-SFHVURJKSA-N	492.594	2.481	0	40	JEAB	
CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)N4CCOCC4)cc3)C2)cc1	408614285	AMLFGUOYBREANX-NRFANRHFSA-N	465.550	2.156	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(=O)n(C)c1=O	3346592	JUNHANDYTVIPEE-UHFFFAOYSA-N	466.523	2.355	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1	3428788	UPPQEXBWXNOBKS-UHFFFAOYSA-N	496.592	2.260	0	40	JEAB	
COC(=O)[C@H](C)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	6003393	MLEXHZTVIXNUFI-CGTJXYLNSA-N	481.615	2.038	0	40	JEAB	
CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccccc21	8719172	AQJJZPQZMQOWHC-UHFFFAOYSA-N	462.959	2.009	0	40	JEAB	
O=C(CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)OCc1ccccc1	9411026	VPEUQBHPIFIQAY-IAGOWNOFSA-N	460.533	2.234	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	9517482	YWBUBDLXSCNTOL-UHFFFAOYSA-N	490.545	2.383	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc2c(c1)OCCO2	9761825	CWPRPXLJTWIEJB-UHFFFAOYSA-N	451.435	2.198	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccccc2[N+](=O)[O-])cc1	10232110	AJVCMTAHESCGOL-SFHVURJKSA-N	450.411	2.305	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H](c2ccc(OC)cc2OC)n2nnnc2N1	10232367	XMSTWUCSIREGNK-HXUWFJFHSA-N	481.465	2.032	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2[C@H](C)COC)c1	11478317	GSRXNHICSYVIJH-CQSZACIVSA-N	455.606	2.021	0	40	JEAB	
Cc1cc(NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)ccc1N1CCCC1=O	11747739	ALLOKWRNQKUIBN-HXUWFJFHSA-N	483.546	2.160	0	40	JEAB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	12508472	XLKMPJFXQBHKCO-GFCCVEGCSA-N	491.576	2.010	0	40	JEAB	
CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	12888412	VTHSSPXBDLVFRZ-UGKGYDQZSA-N	477.521	2.473	0	40	JEAB	biogenic
CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c(=O)n(C)c1=O	13141252	FSOMXVPYGKXDNG-UHFFFAOYSA-N	462.963	2.209	0	40	JEAB	
Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)cc2c1	19823854	XNCYPQMCDRCMSF-NRFANRHFSA-N	458.628	2.333	0	40	JEAB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1O	20416306	WMAWBAXPUMMODS-UHFFFAOYSA-N	465.532	2.357	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1	24763525	UGFQQDCGJGEXJD-QFIPXVFZSA-N	491.585	2.059	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)C1=O	32753270	HHFBIQBPAZERCB-LNFHGXOESA-N	475.593	2.292	0	40	JEAB	
COc1cc(NC(=O)[C@@H](C)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc(OC)c1	36385529	DJGZAEBYGBUOAD-ZHRRBRCNSA-N	455.511	2.015	0	40	JEAB	
COC(=O)[C@@H](CCSC)Nc1cnc(S(C)(=O)=O)nc1C(=O)Nc1ccccc1C	46086112	ROUWVANIGFBESU-CQSZACIVSA-N	452.558	2.147	0	40	JEAB	
O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)NC[C@@H]1CCCO1	57503269	VAQXFIHUPRVOFG-HNNXBMFYSA-N	454.874	2.162	0	40	JEAB	
O=C(c1nc(N2CCOCC2)ncc1Br)N1CCN(Cc2cccc(F)c2)CC1	72243423	ZZVNYGFGEAXOBQ-UHFFFAOYSA-N	464.339	2.173	0	40	JEAB	
COc1ccc(CC(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3CO)cc2)cc1	72321497	OYJIRAVWNJMGEP-PXDATVDWSA-N	464.522	2.071	0	40	JEAB	biogenic,in-vitro
COc1ccc([C@]2(C)NC(=O)N(CC(=O)NCc3ccc(NC(=O)C4CC4)cc3)C2=O)cc1	89914318	AURLFBVMKFYGBG-DEOSSOPVSA-N	450.495	2.127	0	40	JEAB	
CSc1cccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)c1	224744527	BUGRCDKRJQGWAQ-UHFFFAOYSA-N	463.625	2.323	0	40	JEAB	
CCOC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F	245240829	UALBMALJKYZROX-VOGVJGKGSA-N	473.366	2.234	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(S(=O)(=O)NC)ccc3C)C2)cc1	260734121	GEPOYRRDFOAWMK-KRWDZBQOSA-N	495.623	2.341	0	40	JEAB	
Cc1ccc(CN(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1	408624924	VXTCWNXGDQNKKW-UHFFFAOYSA-N	459.612	2.333	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408654322	GHGGUMXBVWWGCG-KHDMTIDOSA-N	470.522	2.401	0	40	JEAB	
Cn1ncc(Br)c1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	2803119	GUFKTYUIJOIOGY-GFCCVEGCSA-N	459.341	2.039	0	40	JEAB	
COCCNC(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1	9128245	DIBHPYVIKPVQSH-UHFFFAOYSA-N	484.210	2.375	0	40	JEAB	
CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1	9356711	CIKJCABRZCVHPG-UHFFFAOYSA-N	486.019	2.396	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCC(=O)Nc1ccccc1OC)n2CC(C)C	9493887	HIRHZAGHOWIULG-UHFFFAOYSA-N	499.568	2.466	0	40	JEAB	
C[C@]12CCC(=O)N1[C@@H](C(=O)NCCN1C(=O)S/C(=C\c3ccc4c(c3)OCO4)C1=O)CS2	9595408	RFPSBHYZZFDAJO-KLDSTSORSA-N	475.548	2.022	0	40	JEAB	
CCCn1c(Cn2nnc(-c3ccc(F)cc3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9647336	XXURUBKWGKGSMW-UHFFFAOYSA-N	485.545	2.308	0	40	JEAB	
Cc1ccc(NC(=O)COc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCOCC1	9664043	QHPBHUUDIQSLMP-UHFFFAOYSA-N	473.551	2.160	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C[C@@H](NC(C)=O)c1ccccc1)n2CCC	9670060	RVQSRJYURNYOIJ-GOSISDBHSA-N	469.542	2.407	0	40	JEAB	
COc1cccc(CNC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2cccs2)c1	9746877	SMRUBZRGZZDNOA-KRWDZBQOSA-N	465.597	2.123	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)COc5ccc(C)cc5)CC4)ncnc32)c1	9851024	XPMJONQGONRIFS-UHFFFAOYSA-N	459.510	2.255	0	40	JEAB	
Cc1ccc(NC(=S)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1	10339331	RZYVCLQZDCPIFL-NRFANRHFSA-N	451.596	2.231	0	40	JEAB	
COCCN(C(=O)CNc1cc(Cl)ccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	11723825	BCEGZSUKLTYVBL-UHFFFAOYSA-N	475.908	2.051	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(F)c1	12467582	BICSHBIXCKYCBP-QGZVFWFLSA-N	475.502	2.015	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1)[C@@H]1Cc2cc(Cl)ccc2O1	12793028	LRELFZKZFAEMRE-NRFANRHFSA-N	479.986	2.283	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)c(C)c1	13039257	KANFNHRIPFKHGD-SFHVURJKSA-N	458.584	2.044	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NC3CC3)c2)CC1)Nc1cccc(F)c1	13164003	RPONPBZDJMWFFB-UHFFFAOYSA-N	494.976	2.316	0	40	JEAB	
C[C@@H](NCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(-c2ccccc2)cc1	14142365	ZHTRCSQGEIJCRP-OAQYLSRUSA-N	450.583	2.007	0	40	JEAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCN2S(C)(=O)=O)sc2c1CC[C@H](C)C2	14238849	CMYVWAMYXLEPQN-YDHLFZDLSA-N	486.612	2.344	0	40	JEAB	
C[C@@H](NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(S(C)(=O)=O)cc1	14246316	BKSHGKFHMNCOBZ-NVXWUHKLSA-N	475.592	2.128	0	40	JEAB	
COc1ccc(CCN(C)[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC	14246863	IUIMIRDAIVMENL-IBGZPJMESA-N	475.611	2.100	0	40	JEAB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCN(C(=O)c2cccs2)CC1	14899240	PQYKFIOPEICPRB-UHFFFAOYSA-N	452.462	2.349	0	40	JEAB	
CN(CC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1	15932459	YASDQQUJWSUJOX-LFIBNONCSA-N	498.026	2.105	0	40	JEAB	
O=S1(=O)C[C@H](N2CCN(c3cccc(Cl)c3)CC2)[C@@H](S(=O)(=O)c2ccccc2)C1	19796943	YKVKJZZCVULMDW-PMACEKPBSA-N	455.001	2.102	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	20567022	DVKQFYMCZUTXCZ-MTXNFPGFSA-N	469.925	2.045	0	40	JEAB	
CCOC(=O)C1=C(CN(C)Cc2ccnn2CC)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1	22707664	FIGHXWCUNVDMMV-QFIPXVFZSA-N	471.558	2.361	0	40	JEAB	
CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCN(CCO)C[C@@H]43)C2=O)cc1	25184897	WKASDSXNYOGNGL-ZEQKJWHPSA-N	462.550	2.311	0	40	JEAB	
CC[C@@H](CNC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1)c1ccccc1	27014455	NGKPKWFRPBYEAP-QFBILLFUSA-N	450.582	2.076	0	40	JEAB	
CCn1c(CCC(=O)NCCc2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N(C)C)ccc21	32741213	SIFIAIGQNQBMJK-UHFFFAOYSA-N	472.567	2.327	0	40	JEAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	32999628	BRVWUODLQBBYMA-UHFFFAOYSA-N	491.491	2.312	0	40	JEAB	
O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	33028240	ZIWSJCVYNXDVIF-QUCCMNQESA-N	453.520	2.000	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	36081896	NTXBXKXWUBPQID-VQTJNVASSA-N	480.970	2.250	0	40	JEAB	
COc1cccc(Cn2nc3c(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cccn3c2=O)c1	49006306	WDTGZOHHSMJAKO-UHFFFAOYSA-N	497.552	2.203	0	40	JEAB	
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1-n1cnnc1	223174134	ATQWDVAPBMASRA-FCHUYYIVSA-N	466.615	2.098	0	40	JEAB	
COc1ccccc1N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O	224581518	JTSHXOUPTXDHSB-UHFFFAOYSA-N	475.611	2.390	0	40	JEAB	
CN1CCC(C)(C(=O)NC[C@H](O)[C@]23CC[C@@H](N(C)C)[C@H](O)[C@](C)(C[C@@H](c4ccccc4)C2)O3)CC1	257243253	IGBHOZOUFJAXMY-ULXNZBPTSA-N	487.685	2.372	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCC[C@](C)(C(=O)N2CCOCC2)C1	257323745	WLQMMUSNWVXTKY-VWLOTQADSA-N	453.587	2.448	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc(C(=O)OC)c1	408582603	DMOIYTOVGUEWCK-LLVKDONJSA-N	484.914	2.227	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	408602850	CXEKUDIIXAJOHB-UHFFFAOYSA-N	475.655	2.369	0	40	JEAB	
CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4CCOCC4)cc3)C2)cc1	408614286	AMLFGUOYBREANX-OAQYLSRUSA-N	465.550	2.156	0	40	JEAB	
Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)c1	408616075	VKKYBVGLEFCBBP-FQEVSTJZSA-N	464.566	2.439	0	40	JEAB	
O=C1CN(C(=O)c2ccc(CNC(=O)N3CCC(c4n[nH]c(-c5ccccc5)n4)CC3)cc2)CCN1	591553407	MXURMHARMZJNST-UHFFFAOYSA-N	487.564	2.133	0	40	JEAB	
COCC12CCCCN(C(=O)Cn3cncn3)CCOc3ccccc3C(=O)N(CC1)CC2	643575320	OZUSXRYZOSGDAF-UHFFFAOYSA-N	455.559	2.238	0	40	JEAB	
CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(CCC(C)(C)C)C[C@H]21	1534613334	SBFUJXCDALLDSU-XJUOHMSHSA-N	488.654	2.201	0	40	JEAB	
COc1ccc(C(=O)N2CC[C@@]3(CCc4nnc(C(=O)NCC5CC5)n4CC3)C2)c(OC)c1	2055785116	GFRXGDZJILCGLO-XMMPIXPASA-N	453.543	2.304	0	40	JEAB	
CCOCCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	2140361	SHCGJMAVERTZEP-UHFFFAOYSA-N	452.504	2.335	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)nc1C	3244483	URQFFGIXWMSOLP-UHFFFAOYSA-N	453.542	2.210	0	40	JEAB	
CC(C)c1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3ccccc3c2=O)cc1	3442132	RDBGWNKJFJFOFM-UHFFFAOYSA-N	491.573	2.464	0	40	JEAB	
CCCc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	5809328	BRLYMULUBJNKER-BVAFDOMYSA-N	466.483	2.101	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1nnc(COc2ccccc2)n1	8727067	JKAQXRLRYYBOOL-UHFFFAOYSA-N	470.555	2.374	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	8790210	PFCVEHICCXMSED-XVIHEJCXSA-N	481.936	2.476	0	40	JEAB	biogenic
COc1ccc(/C=C/C(=O)N[C@H](C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)C(C)C)cc1	8881921	JZVQKYSISKWYMU-IWXKUNQBSA-N	468.506	2.438	0	40	JEAB	
CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	8914944	ICBNHSSHDCOBRH-WBAXXEDZSA-N	462.503	2.288	0	40	JEAB	biogenic
CC1CCN(S(=O)(=O)c2ccc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)cc2)CC1	9114556	HQCOSBPJTNDWDN-UHFFFAOYSA-N	462.572	2.253	0	40	JEAB	
O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9378462	PSVDLAPGKIJGMJ-FPYGCLRLSA-N	480.546	2.190	0	40	JEAB	
CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1-c1ccccc1	9716198	IDBZOVXDSHMZSW-UHFFFAOYSA-N	476.562	2.431	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1	9744004	BLLXTAGSJDZQJY-FQEVSTJZSA-N	491.585	2.243	0	40	JEAB	
COc1cccc(NC(=O)c2cnc(SCC(=O)N3CCN(c4ccccc4)CC3)n(C)c2=O)c1	9828830	FLHYBCDNZRAGGD-UHFFFAOYSA-N	493.589	2.482	0	40	JEAB	
COc1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1S(=O)(=O)N1CCOCC1	9846769	YTTJLZOAWHDFGP-UHFFFAOYSA-N	459.524	2.095	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1	9875806	LOELGVJPJOMKMZ-MRXNPFEDSA-N	463.610	2.340	0	40	JEAB	
CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N[C@@H]4CCS(=O)(=O)C4)n3C)cc2C1	9953195	CXYBNMWWESKMTJ-GXTWGEPZSA-N	454.643	2.454	0	40	JEAB	
Cc1nc(SCC(=O)NCCCN(C)c2ccccc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	9964800	HEFFCTFKVJNYQP-UHFFFAOYSA-N	484.626	2.189	0	40	JEAB	
CN1CCN(n2c3c(c(SCC(=O)N4CCCc5ccccc54)nc2=O)CCCC3)CC1	10255187	WHTLGWKVMVUGNG-UHFFFAOYSA-N	453.612	2.077	0	40	JEAB	
O=C(c1ccco1)N1CCN(C(=O)c2cc(N3CCCCS3(=O)=O)ccc2Cl)CC1	12195563	SLPYMIUVXPQHIN-UHFFFAOYSA-N	451.932	2.461	0	40	JEAB	
COCCN(C(=O)c1cccc(-n2cccc2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12522663	MNVGVZCCXZFGCE-UHFFFAOYSA-N	459.506	2.251	0	40	JEAB	
CCN(C(=O)CSc1nnc(-c2cccs2)o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13150117	YHNYJTJLYGCNBS-UHFFFAOYSA-N	484.563	2.424	0	40	JEAB	
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1	15884090	PNHSYOKPNMEIJO-UHFFFAOYSA-N	455.931	2.375	0	40	JEAB	
NC(=O)c1cc(NC(=O)COC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)cc(C(N)=O)c1	21543728	XSADINYZWHICSB-NRFANRHFSA-N	487.468	2.134	0	40	JEAB	
CCCn1c(CCC(=O)N2CCN(Cc3csc(C)n3)CC2)nc2cc(S(N)(=O)=O)ccc21	23195691	VMBILJOJPPQUNJ-UHFFFAOYSA-N	490.655	2.136	0	40	JEAB	
COc1ccc(-c2nnc(SCCC(=O)NC(=O)NCc3ccccc3)n2N)c(OC)c1	24772088	WFLQEVNLQHLKCO-UHFFFAOYSA-N	456.528	2.184	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)N[C@](C)(c4ccccc4)C3=O)CC2)c1	25389887	FTVQSIAKDGAJEB-HSZRJFAPSA-N	456.568	2.034	0	40	JEAB	
Cc1occc1-c1nc2s/c(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)c(=O)n2n1	28166544	MVHXWRDTWUZMMV-LICLKQGHSA-N	454.489	2.175	0	40	JEAB	
COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)CCN1C(=O)c2ccc(C)cc2C1=O	32900770	PDNAVZKEOWYZRQ-UHFFFAOYSA-N	451.479	2.243	0	40	JEAB	
COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1O	32991106	ZLFSJNOBUAJPBX-UHFFFAOYSA-N	455.330	2.310	0	40	JEAB	
Cc1ccc(NC(=O)C2CCN(C(=O)NC3CCN(S(C)(=O)=O)CC3)CC2)cc1Cl	40119516	KKOOHTRVHRFIHG-UHFFFAOYSA-N	456.996	2.433	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1	40123152	BMTZRCSCTPJGAE-UHFFFAOYSA-N	497.455	2.055	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O	44950061	KTYOXVXXYZMFTL-UHFFFAOYSA-N	490.003	2.440	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1	63385247	ZDRWCYASGSBAQI-OALUTQOASA-N	450.944	2.372	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	67287752	UAGNBNKWZZKYKM-QHCPKHFHSA-N	472.586	2.435	0	40	JEAB	
CC(=O)Cn1c(Br)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C	69533994	BLUJFMCVWLQEGR-UHFFFAOYSA-N	470.121	2.059	0	40	JEAB	
C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1	72283147	HZCAWBDFGXZABW-AWEZNQCLSA-N	466.376	2.179	0	40	JEAB	
O=C(O)c1ccccc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2O[C@H]1C(Br)=C2Br	100352190	IOMXCWGAUZMUEC-LDDIKCJXSA-N	461.062	2.423	0	40	JEAB	
Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2	207162666	UFEIBQZEWPTKPS-KEBDBYFISA-N	464.526	2.317	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222793824	WDTKOGXPDLMFNH-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222998217	ADFXSIMSNIIYMC-FQEVSTJZSA-N	489.594	2.433	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223798275	ZQDKHCVRYAELBO-CQSZACIVSA-N	471.501	2.423	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	223978980	BCUCFKIEQWVXAQ-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
O=C(NCc1cccs1)[C@H]1[C@@H]2C(=O)N(C3CC3)[C@H](C(=O)NC3CCCCC3)[C@@]23C=C[C@H]1O3	245229926	IMZNZOVDLMPSLS-UFUUVDDWSA-N	455.580	2.126	0	40	JEAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccccc1	408657901	PTSZZFMYYRNVSK-AWEZNQCLSA-N	460.284	2.124	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408660998	NXWYTGIYRROHLE-LVNJIZSUSA-N	456.495	2.012	0	40	JEAB	
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@H]4CN(C(C)=O)CCN4)CC3)n2)s1	585263114	LZHCPCSSFWUDIS-GOSISDBHSA-N	457.604	2.156	0	40	JEAB	
CC(C)CN1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](C=CCOc3ccccc3C1)C2	958317743	JMJXXFJUWIOKPU-ZEQRLZLVSA-N	496.652	2.249	0	40	JEAB	
Cn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c1=O	2660207	FUQUYOBGYCFXQX-UHFFFAOYSA-N	463.538	2.337	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1	3284519	AZZZZYMZQBDOJI-UHFFFAOYSA-N	485.587	2.058	0	40	JEAB	
C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)CS2	3302802	GVHBLELUCWTPKL-OXJNMPFZSA-N	487.500	2.478	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	3958738	VBWBRAIDMPRMHW-VHJOFQCFSA-N	474.462	2.302	0	40	JEAB	
COc1ccc(CCN(C(=O)/C=C/C(=O)O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1	6973456	MTMLUUYDUPIGJD-SGWGQVFISA-N	452.463	2.048	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cccc(-n2cccc2)c1	8720851	CGTXPBALIOOKOH-GOSISDBHSA-N	459.549	2.195	0	40	JEAB	
C[C@@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc2c(c1)OCO2	8883385	VUSITCNUERDLLY-VCIFKONDSA-N	488.518	2.020	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nnc2N2CCOCC2)cc1	9375910	XLQONCQQAQITKV-UHFFFAOYSA-N	464.551	2.490	0	40	JEAB	
CCc1nc2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9714592	FNAVOSIJZCNKQW-UHFFFAOYSA-N	484.578	2.293	0	40	JEAB	
CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N[C@H]4CCS(=O)(=O)C4)n3C)cc2C1	9953202	CXYBNMWWESKMTJ-JSGCOSHPSA-N	454.643	2.454	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1cccc(N2C(=O)c3ccc(C(=O)NC[C@@H]4CCCO4)cc3C2=O)c1	10060528	KICOAHMQNNSOGV-PMACEKPBSA-N	477.517	2.305	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NCc3ccco3)CC2)c1	10263276	VLOBRQXSBZXOBQ-INIZCTEOSA-N	462.524	2.131	0	40	JEAB	
O=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	10657312	NGJWYNFRFFIMFN-UHFFFAOYSA-N	474.568	2.260	0	40	JEAB	
O=C(Cn1nnn(-c2ccccc2Cl)c1=O)Nc1cc2c(cc1Br)OCCO2	11101948	ZJZWDUVPBDNKPG-UHFFFAOYSA-N	466.679	2.255	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2OC)C1	12876766	ACVKFXDRKRFYGF-MRXNPFEDSA-N	483.521	2.315	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21	14228360	GUPGGUHOWWPRJC-IBGZPJMESA-N	488.591	2.023	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1	14251137	CPSNMLIYHUEKPY-NRFANRHFSA-N	463.600	2.103	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ncnc32)cc1	15884175	XHPUCWHXTINZEL-UHFFFAOYSA-N	465.539	2.038	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(Cl)c1	16188037	YNTUJPHRZZYVHC-UHFFFAOYSA-N	486.930	2.412	0	40	JEAB	
CCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCCCCC2)cc1	17315137	QGWQGMLGJJBAKP-UHFFFAOYSA-N	484.582	2.128	0	40	JEAB	
O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1Br	19869047	UQXLQHIRCFMJEK-UHFFFAOYSA-N	478.368	2.373	0	40	JEAB	
COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)sc(C(N)=O)c1C	20294947	KHWBXNZKJVMDLM-UHFFFAOYSA-N	464.975	2.352	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	20674830	MJOKSEIGXORQOF-FCHUYYIVSA-N	484.528	2.458	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	24610234	FGDAKKRLFXWGNM-UHFFFAOYSA-N	489.569	2.479	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)C2(S(=O)(=O)c3ccccc3)CCCC2)NC(=O)N[C@H]1CC	32883819	IRNDKKJOQGDRJQ-INIZCTEOSA-N	464.540	2.225	0	40	JEAB	
O=c1cc(N2CCN(S(=O)(=O)c3cccs3)CC2)nc2sc(-c3ccccc3)nn12	32996222	SQMVGWBJLAJFJB-UHFFFAOYSA-N	459.578	2.390	0	40	JEAB	
O=C(CN1CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC1)Nc1ccccc1Cl	36384137	BBOMMWKWVAPIMZ-UHFFFAOYSA-N	475.977	2.068	0	40	JEAB	
C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@@H](O)c1ccccc1	36569341	ABKDNNBJNALDJS-IQZRTVMYSA-N	487.622	2.126	0	40	JEAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224607713	BJXOLRAGDHFFTF-QFIPXVFZSA-N	475.611	2.447	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1N1C(=O)CCC1=O	224803456	UITHKPWONMURNW-UHFFFAOYSA-N	457.552	2.423	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225467095	AUWRXFKMWCAKOK-GOSISDBHSA-N	489.594	2.166	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4ccccc4)no3)CC2)cc1	225502064	FXSSTXCNJVTPRW-UHFFFAOYSA-N	456.524	2.462	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C[C@H]4CCCO4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@@]2(C)O4)no1	245230739	XVGYFQOOQADLIK-GWVCFGSSSA-N	498.580	2.090	0	40	JEAB	
Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c1	408581724	UCWFWKBDJMJOIL-OAQYLSRUSA-N	494.592	2.122	0	40	JEAB	
Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCN4CCOCC4)CC3=O)cc2)c1	408582211	VWKWPVNPVSQPBR-OAQYLSRUSA-N	494.592	2.204	0	40	JEAB	
CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2OC)C1	408652207	FTLBWHANQQRIIN-SFHVURJKSA-N	467.522	2.495	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)c(OC)c1	408653712	FMLOOTCQGQBJCT-AWEZNQCLSA-N	458.467	2.256	0	40	JEAB	
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1	409313461	PZISTTUHPHXUES-KRWDZBQOSA-N	475.567	2.351	0	40	JEAB	
CCn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c2ccccc2c1=O	8806378	IKTYDSUWKIJTJW-UHFFFAOYSA-N	452.858	2.446	0	40	JEAB	
C[C@H](Sc1nnc(COc2cccc(Br)c2)n1N)C(=O)NC[C@@H]1CCCO1	9363062	HNGFMCBVVYIERR-FZMZJTMJSA-N	456.366	2.109	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(F)cc1	9466901	ALVUSMYTOHERQY-HXUWFJFHSA-N	458.515	2.100	0	40	JEAB	
Cc1cccc(-n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nnc2N2CCOCC2)c1	9885637	LOZCLOLSTQAWKC-UHFFFAOYSA-N	496.593	2.082	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1cc(OC)c(O)c(OC)c1	9969196	PBZZTEWJJKJNQR-IBGZPJMESA-N	494.497	2.194	0	40	JEAB	
CCc1cccc(OC[C@H](O)Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1	10385195	NZEHPWBLPCMRDL-HXUWFJFHSA-N	477.565	2.091	0	40	JEAB	
C[C@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O	11343526	HQJZWSUXWIHIJM-LJQANCHMSA-N	480.340	2.258	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(CC(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1OC	11758100	ARQJBNDNVZAICJ-UHFFFAOYSA-N	487.582	2.364	0	40	JEAB	
C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCOCC3)nc2)c1	12224294	XOWWUMNLSOPVHF-SFHVURJKSA-N	458.584	2.411	0	40	JEAB	
Cc1cc(C)cc(OCCOC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c1	12352832	SXJYBGODHDSXEK-FQEVSTJZSA-N	459.520	2.325	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1	12651530	YTJRTWTUCCKWNP-UHFFFAOYSA-N	462.480	2.196	0	40	JEAB	
COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1OC	12881636	IYLCMIBJLPCPBH-UHFFFAOYSA-N	498.561	2.351	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1	13688649	VEBTWWMOSMFPGK-UHFFFAOYSA-N	453.586	2.285	0	40	JEAB	
COc1cc(NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc(OC)c1	14245033	PPPWSZDKDHDQIZ-UHFFFAOYSA-N	475.523	2.425	0	40	JEAB	
O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	15517357	JAYRYVROGNFHCS-XMMPIXPASA-N	486.569	2.263	0	40	JEAB	
O=C(OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccccc2)[nH]n1	16548189	OXCQUENCGSYSNG-UHFFFAOYSA-N	457.508	2.333	0	40	JEAB	
Cc1ccc(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1	25049113	GLXCVXLYASQNJS-HNNXBMFYSA-N	493.969	2.280	0	40	JEAB	
COc1ccc(-c2cc3nn(CC(=O)NCc4cccc(OC)c4OC)c(=O)n3c(C)n2)cc1	67226591	QCUBCOMJLYSJON-UHFFFAOYSA-N	463.494	2.209	0	40	JEAB	
O=C(Cn1c(=O)c2oc3ccccc3c2n(CC(=O)NC2CCCCC2)c1=O)NC1CCCC1	72331992	GYNBFSGJXZDFLH-UHFFFAOYSA-N	466.538	2.417	0	40	JEAB	
Cc1ccncc1NC(=O)Cn1cc(I)c(=O)c(I)c1	78507115	HUAVGMRNOGJERP-UHFFFAOYSA-N	495.058	2.400	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222915659	MJHVPBIPHMIDKC-OAHLLOKOSA-N	495.985	2.388	0	40	JEAB	
COc1cc(C)c(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1C	223384500	UXSIGDPRAUFDII-UHFFFAOYSA-N	470.569	2.142	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224644598	ZLEIHSAPTFXDJE-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)s1	225799269	BTMXSGZOFUIWMW-UHFFFAOYSA-N	464.978	2.170	0	40	JEAB	
CCOC(=O)COc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1	225938472	ZGLSPGLIIPJDRE-IVZQSRNASA-N	460.508	2.184	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1	408557255	GAPFFVRHHJDMNE-GOSISDBHSA-N	462.568	2.472	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c(=O)n(C)c1=O	3355546	PUGCMCVJYVJVCL-UHFFFAOYSA-N	484.488	2.167	0	40	JEAB	
CC(=O)c1cccc(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1	4410599	HMBPILWBPWGBMK-LJQANCHMSA-N	456.499	2.233	0	40	JEAB	
CCCc1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1	5809325	BRLYMULUBJNKER-VJFDXUIRSA-N	466.483	2.101	0	40	JEAB	
CC[C@H](C)N(C(=O)COC(=O)[C@@H](C)SCC(=O)Nc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1	9514671	SOZDBZLXMLEWKD-YQVWRLOYSA-N	484.640	2.413	0	40	JEAB	
Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1	9518200	VLWPHXSDIWAXKC-UHFFFAOYSA-N	475.433	2.342	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1	12681559	MALCLHNFIWKMMK-IBGZPJMESA-N	451.523	2.164	0	40	JEAB	
O=C(Nc1nc2c(s1)CCCCC2)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	12829526	AIRIYWQKBOBYMX-AWEZNQCLSA-N	469.610	2.130	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@@H]1CCCN1CC	12891634	XLTBXLQAKGJNBH-DGGJZMOXSA-N	484.597	2.495	0	40	JEAB	biogenic
CC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1OC	13502865	GUQVYWYJHBFDMZ-ICSRJNTNSA-N	489.594	2.081	0	40	JEAB	
O=C1NC2(CCCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	23382817	XPVZPTPACMJCFG-UHFFFAOYSA-N	456.568	2.358	0	40	JEAB	
O=C(Cn1nc(-c2cccs2)oc1=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1	29992100	GNBUUWLJNVWCON-UHFFFAOYSA-N	458.525	2.021	0	40	JEAB	
CS(=O)(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1	36357121	YFYKRZYROMTCFX-FQEVSTJZSA-N	456.524	2.123	0	40	JEAB	
CCc1ccc(-c2ccc(=O)n(CCC(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)n2)cc1	41252487	QPQZRTQNNBLETB-UHFFFAOYSA-N	472.545	2.303	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945512	WKAHJJZSRAMLTI-OAQYLSRUSA-N	494.523	2.443	0	40	JEAB	
NC(=O)[C@@H]1CC(C(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)=NN1c1ccccc1	78698664	UFNXKINOEOOXGH-DEOSSOPVSA-N	483.576	2.463	0	40	JEAB	
CCOC(=O)c1[nH]c(COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(C(=O)OCC)c1C	102127533	RNVLSVLFESPRGC-HUUCEWRRSA-N	462.499	2.285	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222955260	UVOZTDLIGBXWAW-QGZVFWFLSA-N	479.574	2.462	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1C(=O)N1CCOCC1	224564284	VWDOPLBDNJRUBU-UHFFFAOYSA-N	474.579	2.194	0	40	JEAB	
COc1ccc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)cc1I	225252091	YSTYBYHHUNWTKY-LLVKDONJSA-N	461.277	2.418	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225544954	MJKUXOHDGOOLDG-OAHLLOKOSA-N	477.970	2.426	0	40	JEAB	
CN(C)c1ncc(-c2ccc(S(C)(=O)=O)cc2)c([C@H]2CCCN(C(=O)Cn3cccn3)C2)n1	257218371	DCWSWVGVWSGFBW-SFHVURJKSA-N	468.583	2.216	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c(OC)c1	408657899	PTJCOYJCMHQRII-CYBMUJFWSA-N	475.885	2.032	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1	9168628	RTYQNOHQCBAXCZ-KRWDZBQOSA-N	457.577	2.149	0	40	JEAB	
O=C(Nc1ccncc1)OCCNC(=O)c1ccccc1C(=O)NCCOC(=O)Nc1ccncc1	9384058	VBEBFHOMFQYKID-UHFFFAOYSA-N	492.492	2.434	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)Cc1ccc(Cl)cc1	9613185	PLEMOYUNUXBGPT-UHFFFAOYSA-N	466.943	2.394	0	40	JEAB	
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1	9663445	NPEFKHOBPAZADZ-FQEVSTJZSA-N	468.579	2.187	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9714242	CHXPEHVXNPCPPL-DEOSSOPVSA-N	482.562	2.193	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C	10933440	MNFDEAIQJWUKET-CQSZACIVSA-N	496.513	2.006	0	40	JEAB	
COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)[C@H](C)Oc1ccccc1)CC2	11791234	OAODYVFFKIBVKG-SFHVURJKSA-N	477.517	2.461	0	40	JEAB	
CCOc1ccccc1N1CCN(C(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)CC1	12537134	ZVGWMJOZSANYPB-UHFFFAOYSA-N	483.565	2.294	0	40	JEAB	
O=S(=O)(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1	12741017	XBEBLAJIIZEHIX-UHFFFAOYSA-N	464.487	2.422	0	40	JEAB	
C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	12973890	IPIKQZAKCBJNOY-OXQOHEQNSA-N	459.568	2.462	0	40	JEAB	
Cc1nn(-c2ccc(Cl)cc2)c2[nH]c(Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)cc(=O)c12	13129117	IZWTZSBXBUWWLJ-UHFFFAOYSA-N	486.319	2.124	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(CC(=O)NC3CC3)CC2)nnc1-c1ccc(Cl)cc1	14086510	KRIJTBNFJSOGPH-UHFFFAOYSA-N	463.007	2.133	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c2ccccc2O1	14571451	ZQEAJDYKOKDDOC-IBGZPJMESA-N	460.508	2.061	0	40	JEAB	
CC(C)C[C@@H](C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1C(=O)c2ccccc2C1=O	17846573	GSBAYUHUPZROMN-QFIPXVFZSA-N	483.590	2.372	0	40	JEAB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN4CCC[C@@H]4C3)cc2c1	19522982	RPSAIRVSTJFWPO-ZRCGQRJVSA-N	463.586	2.125	0	40	JEAB	
CC(=O)Nc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1	19909014	PBRFNPKRVNZXAJ-OAQYLSRUSA-N	461.584	2.008	0	40	JEAB	
COC(=O)c1cc(C)sc1N1C(=O)[C@H]2CN[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O	20623135	KSVQAJLAFJINBI-YZIJFISFSA-N	490.335	2.162	0	40	JEAB	
COc1ccc(CCN2C[C@H](C(=O)NCC3(N4CCOCC4)CCCCC3)CC2=O)cc1OC	22089181	WPMGVUBWFNEEMH-OAQYLSRUSA-N	473.614	2.246	0	40	JEAB	
C[C@H]1CN(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)C[C@@H](C)O1	26165150	HTKHPKKGPBUEDO-GASCZTMLSA-N	467.360	2.480	0	40	JEAB	
C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	27355794	WTZGBGMAJZKOGT-UZLBHIALSA-N	461.526	2.243	0	40	JEAB	
CCn1c(N2CCN(C(=O)c3cccc(OC)c3)CC2)nc2cc3c(cc2c1=O)OCCO3	28555725	KQFQAGBPSQPFOB-UHFFFAOYSA-N	450.495	2.159	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@]2(C)O4)no1	33939901	XVGYFQOOQADLIK-PNHDBRANSA-N	498.580	2.090	0	40	JEAB	
Cc1nc2ccccc2nc1COC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	40160852	PDUZRZSKYAIJFS-UHFFFAOYSA-N	482.562	2.295	0	40	JEAB	
Cc1csc(NC(=O)CCCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1	44902784	DISSFSQTEKYSOR-UHFFFAOYSA-N	454.549	2.233	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@H]31	100901968	SIKJFPYAWOXDLM-PNXPOELLSA-N	472.544	2.090	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222936553	QZOHQEQPZXUFNA-LJQANCHMSA-N	477.583	2.023	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2cccc(CN3CCOCC3)c2)cc1	224755653	WEWUUEHFKSZSIG-UHFFFAOYSA-N	463.625	2.178	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225439181	LLHINHJKMOXJCF-MSOLQXFVSA-N	471.579	2.206	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc(C(=O)OC)c1	408615504	BCNVMHSRVDXGNQ-UHFFFAOYSA-N	499.339	2.427	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)[C@H]2[C@H](c3ccccc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1	1255055	FLJPUOBZRJHVOF-GJYPPUQNSA-N	471.457	2.041	0	40	JEAB	
CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-n4cnnn4)cc3)C2)cc1	1365402	IOGRUSHAHXNMKR-MRXNPFEDSA-N	456.528	2.100	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1ccc(Cl)cc1	1765565	WMAPZSYZQDBAPH-IBGZPJMESA-N	464.787	2.319	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2	3374393	MKINNXNTOATWKJ-KQIUPUNMSA-N	481.914	2.128	0	40	JEAB	
Cc1ccc(-n2c(=O)/c(=C3/Sc4ccccc4N3C)s/c2=C2/C(=O)N(C)C(=S)N2C)cc1	4063587	VSWQCBXJGDXNED-SVJWQLCWSA-N	480.640	2.312	0	40	JEAB	
CC(C)COC(=O)[C@H](C)OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)OCC(C)C	4353203	VKEHFQFKLMGRNI-HOTGVXAUSA-N	450.481	2.485	0	40	JEAB	
CCCCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C	6162148	VXWAECJVDDJZPA-UHFFFAOYSA-N	473.555	2.141	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCCC2)cc1	6239826	XSWBMUVTBLOYLF-JOCHJYFZSA-N	460.494	2.485	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1)NC1CCCC1	6577237	HYIJFSYTCANJGP-UHFFFAOYSA-N	460.947	2.039	0	40	JEAB	aggregator
CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)n1	8915285	PEJYFZCGLTZJFT-ZDUSSCGKSA-N	492.406	2.407	0	40	JEAB	
CCc1nnc(NC(=O)CSc2nc(NC(C)=O)c(NC(=O)c3cccs3)c(=O)[nH]2)s1	9518283	ZUOGWVOVTAQCEN-UHFFFAOYSA-N	479.569	2.187	0	40	JEAB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	10109490	YGWOCLFUHPXOFV-AUSIDOKSSA-N	489.981	2.323	0	40	JEAB	
Cc1ccc(CCCNC(=O)c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c(C)c1	10295130	KGHRTWHJSJSURV-HXUWFJFHSA-N	464.609	2.131	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc1OC	10525810	DCTDERHRXSSAHD-UHFFFAOYSA-N	473.555	2.203	0	40	JEAB	
CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)nc2ccccc2c1=O	12000947	FQABOPAWVAYUJW-QHCPKHFHSA-N	481.534	2.016	0	40	JEAB	
CC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12948521	FNFJOWICKJYBBJ-QGZVFWFLSA-N	486.432	2.319	0	40	JEAB	
COc1cc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc(OC)c1	13057219	TVPNKPWIYWFYIL-INIZCTEOSA-N	475.567	2.240	0	40	JEAB	
COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C(C)=O)cc1	13718647	GGDJPPDHVCRUDL-GFCCVEGCSA-N	452.510	2.011	0	40	JEAB	
O=C([C@H]1CN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c2ccccc2O1)N1CCCCC1	14069610	IFIKXCHKTCAAGT-HXUWFJFHSA-N	468.554	2.438	0	40	JEAB	
CCOc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1OC	14200012	VQOOWTXBAORHDK-UHFFFAOYSA-N	457.346	2.476	0	40	JEAB	
C[C@@H](OC(=O)c1ccccc1OC(F)F)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	14241611	PRONKEBCFUFMKY-CQSZACIVSA-N	484.477	2.493	0	40	JEAB	
O=C(NCCNS(=O)(=O)c1ccc2ccccc2c1)[C@H]1CC(=O)N(Cc2ccccc2)C1	20716383	HBZJZCIHZPMYTE-NRFANRHFSA-N	451.548	2.283	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)COC(=O)CCN1C(=O)NC2(CCCC2)C1=O	23673185	DJYJFFFIGXGMMX-UHFFFAOYSA-N	452.305	2.494	0	40	JEAB	
COCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC3CCCCC3)cc2C1=O	24474236	HPMSPNGORUYSPN-AWEZNQCLSA-N	459.499	2.023	0	40	JEAB	
COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1	24528187	QXJHAEALHMZIEZ-MIALQEHNSA-N	473.957	2.038	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccccc1OC(F)F	24528400	SGZSJVMOTWRZQA-SFHVURJKSA-N	482.484	2.233	0	40	JEAB	
CCOC(=O)C1=C(CNc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)NC(=O)N[C@@H]1C	24992434	KJMVMKXSNCPUPP-OAHLLOKOSA-N	480.587	2.190	0	40	JEAB	
COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1NS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C	30952834	XAJFKQLJZKAPML-JIGPKXGUSA-N	498.623	2.150	0	40	JEAB	
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccco1	32942972	YGUMEVVMAJVOTF-JXMROGBWSA-N	491.566	2.342	0	40	JEAB	
O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	32992627	QAMKCLRCUOKTNZ-UHFFFAOYSA-N	466.441	2.089	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4F)c(=O)c3s2)C1	33141216	CRDIPPJZCFYCIW-LBPRGKRZSA-N	476.509	2.122	0	40	JEAB	
CC(=O)N1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3ccc(Br)cc23)CC1	36354033	QJPDIRIAIFLRHE-GOSISDBHSA-N	452.305	2.168	0	40	JEAB	
O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc(-n2cc[nH]c2=O)c1	40156114	MLGBCPIUXRDHFS-UHFFFAOYSA-N	486.550	2.414	0	40	JEAB	
O=C1CO[C@H](c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)[C@@H](CO)N1Cc1ccncc1	72321277	ZLADYBUHPCFVDR-ISKFKSNPSA-N	467.547	2.485	0	40	JEAB	biogenic,in-vitro
CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(OC)cc4OC)[C@@H]3C2=O)cc1	95481458	ZPHJVUHJYOLVTQ-PMACEKPBSA-N	453.455	2.034	0	40	JEAB	
NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1	222653687	IFJIZNPHPWKWTQ-UHFFFAOYSA-N	453.520	2.210	0	40	JEAB	
CC[C@H](Oc1ccccc1F)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224480076	MIDUINHHGNOOAR-FQEVSTJZSA-N	466.531	2.199	0	40	JEAB	
CCOc1ccc(-c2noc(CNC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1	224966051	WTTGLQAJHYZHGH-UHFFFAOYSA-N	490.538	2.089	0	40	JEAB	
C[C@@]1(O)CCN(C(=O)CCc2nc3ccc(Cl)cc3[nH]2)C[C@H]1n1cnc2c(N)ncnc21	257316442	VFPFRXQTMMIGMT-QVKFZJNVSA-N	454.922	2.095	0	40	JEAB	
COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1	260776912	YDOKKGCGPNJLAV-GOSISDBHSA-N	491.610	2.412	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC)S(C)(=O)=O	260855919	GENDGVJBTRDQKY-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OC)c1	408659218	MICOXUULDWZESY-KIXCERJESA-N	456.495	2.017	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C)cc2)C1	408659905	TUQQPMLOMJBVLT-HNNXBMFYSA-N	459.886	2.332	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	408667567	UKQSBXKHJIQOEL-CCTJXGJQSA-N	470.522	2.401	0	40	JEAB	
CC(C)n1nccc1[C@@H]1CN(C(=O)C2CC(O)C2)C[C@]12CCCN(Cc1cccnc1)C2=O	585106411	DMPGEBAVWTUIQZ-DOTFVUQSSA-N	451.571	2.365	0	40	JEAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)COc2ccccc2)CCO1)N1CCOCC1	585285299	QFLDOZHMSWSUNB-VWLOTQADSA-N	472.513	2.130	0	40	JEAB	
COC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1	606349638	RKANNLXDXRUURI-HXUWFJFHSA-N	466.490	2.334	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)NC2COC2)C12CCN(CC1CCOCC1)CC2	1549168831	ZKMSUDJOFAAKKU-HSZRJFAPSA-N	455.599	2.411	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1OC	9419518	YMAWWBDMWOAORD-RTWAWAEBSA-N	496.564	2.241	0	40	JEAB	
Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C)CC2)c1	9714190	DPVMPIUVDBBSKX-UHFFFAOYSA-N	458.566	2.411	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)C1=O	9813694	ZMCZXKSWIHZGAI-OYLFLEFRSA-N	466.494	2.373	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC(C(=O)OC)CC2)NC(=O)N[C@H]1c1ccccc1OC(F)F	12598885	ISAZDTZXDARMBX-SFHVURJKSA-N	467.469	2.344	0	40	JEAB	
CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc2C1=O	12846035	MFBCKPDLDOXMRU-UHFFFAOYSA-N	489.525	2.495	0	40	JEAB	
O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)Nc1ccc2c(c1)OCO2	13117641	XTHSYCNZBISRAN-UHFFFAOYSA-N	467.913	2.375	0	40	JEAB	
C[C@H](OC(=O)CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)NC(=O)NC(C)(C)C	16799873	WWEQZCKBCGTDDH-VIFPVBQESA-N	487.884	2.193	0	40	JEAB	
COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C2)c1	20219984	CVEWYONNTKXIQA-UHFFFAOYSA-N	458.515	2.046	0	40	JEAB	
C[C@@H]1[C@@H](NC(=O)c2ccncc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@@H]12	20466974	NNWBKAZWOCFVGA-YGNMXRPASA-N	486.657	2.088	0	40	JEAB	biogenic,in-vitro
C[C@@]1(c2ccco2)NC(=O)N(CN2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O	22932247	BCXKMYLJVPCQOA-NRFANRHFSA-N	479.459	2.279	0	40	JEAB	
COc1ccc(S(=O)(=O)NC2CC2)cc1NCC(=O)N1c2ccccc2NC(=O)C1(C)C	23900827	AWKCQQUUTHJIOG-UHFFFAOYSA-N	458.540	2.312	0	40	JEAB	
CCCCN1C(=O)CC[C@@H](C(=O)N2CCN(CC(=O)N(C)C)CC2)[C@H]1c1ccc(OC)cc1	36384497	BTUWTFRYFFBDCY-ZJSXRUAMSA-N	458.603	2.007	0	40	JEAB	
COc1cc(OC)c(N2C[C@H](C(=O)O[C@H](C)C(=O)N3C[C@H](C)O[C@@H](C)C3)CC2=O)cc1Cl	37477425	WZHNETWUFBIBCN-BYNSBNAKSA-N	468.934	2.278	0	40	JEAB	
COc1cccc(CNC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1OC	40478005	PWNUAXIFCKIOTF-UHFFFAOYSA-N	468.901	2.023	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C(C)=O)cc4)c(=O)c3s2)C1	67226327	KUCWFGAGRNSNDM-INIZCTEOSA-N	482.566	2.047	0	40	JEAB	
C[C@H](CNC(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1	89901037	PPMLZXDJUSEYGY-GOSISDBHSA-N	457.541	2.237	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CCSC)N1C(=O)[C@H]2CCCC[C@H]2C1=O	101404850	PVQHKSXFKBGMOP-SOLBZPMBSA-N	497.639	2.181	0	40	JEAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	223042540	MJOBAMXFKCBJPM-MRXNPFEDSA-N	487.578	2.172	0	40	JEAB	
CC[C@@H](Oc1ccc(C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224480155	FBDUCXNSMCCVKY-JOCHJYFZSA-N	462.568	2.369	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	225390199	ZRVIIRGTBXDODQ-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCN1C(=O)NC2(CCCC2)C1=O	257254119	KBRWACOYMHOCPG-RUZDIDTESA-N	494.596	2.064	0	40	JEAB	
COc1ccccc1[C@@H]1CN(C(=O)c2cccc(OCCN3CCOCC3)c2)CCN1C(C)=O	257290152	QBULJOKGWCPTOG-DEOSSOPVSA-N	467.566	2.452	0	40	JEAB	
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@H]4CN(C)CCN4C(C)=O)CC3)n2)s1	585263166	PIARGXSLRCNLRD-LJQANCHMSA-N	471.631	2.498	0	40	JEAB	
CCc1nnsc1C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	585284251	HRTZHLQOMUEAOO-JOCHJYFZSA-N	495.001	2.293	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1cccc(Cl)c1	2192824	DFUUOIAMSLOLPI-IBGZPJMESA-N	482.777	2.458	0	40	JEAB	biogenic,in-vitro
O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	3430653	MGBNOLSGAZUGMM-UHFFFAOYSA-N	454.504	2.500	0	40	JEAB	
O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCCN2CCCC2=O)cc1	9316835	BZVDPNCNOSJQDO-LJQANCHMSA-N	485.610	2.241	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1	9513029	NFRZPXLKTUAVQP-INIZCTEOSA-N	455.540	2.329	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)o2)cc1	9518672	SEYPNOYNONHAOK-UHFFFAOYSA-N	493.542	2.120	0	40	JEAB	
NC(=O)[C@H]1CCCN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C1	9789144	FDNNYILDNDSSIW-INIZCTEOSA-N	465.535	2.479	0	40	JEAB	
Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)CCC3CCCC3)CC2)c1C(=O)O	9877537	HHUXVFMGNACZTB-UHFFFAOYSA-N	458.558	2.256	0	40	JEAB	
Cc1cc(SCC(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(C)cc1Br	11083081	PHYRECKOMFLFNG-ZDUSSCGKSA-N	464.403	2.347	0	40	JEAB	
CC1CCN([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c2ccco2)CC1	11998439	CLRDCSBKDYRLNJ-LJQANCHMSA-N	481.596	2.098	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCCCC1	12861022	CZSXIGYWTJIZFF-MGPUTAFESA-N	453.586	2.262	0	40	JEAB	
CC(C)(C)C(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12948524	FNFJOWICKJYBBJ-KRWDZBQOSA-N	486.432	2.319	0	40	JEAB	
CCC(C)(C)NC(=O)[C@@H](C(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150998	CFDATYMKZOQUES-WIYYLYMNSA-N	485.622	2.441	0	40	JEAB	
Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)NCCc1c[nH]c2ccccc12	13721875	DSAZPORXKUMBNC-HNNXBMFYSA-N	461.565	2.310	0	40	JEAB	
COc1ccc(C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCCC1	14245532	RUAAOORWEGRQCQ-OAHLLOKOSA-N	487.534	2.010	0	40	JEAB	
COc1cc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc(OC)c1OC	15310335	OCCJNLPUUKOPKE-UHFFFAOYSA-N	464.540	2.223	0	40	JEAB	
CCCn1nnnc1COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC	18470608	PRHCXCDRCWMIMX-UHFFFAOYSA-N	457.512	2.200	0	40	JEAB	
Cc1cc(C)n(CCCNC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)n1	19079649	WOINOHOVEVPPJV-QGZVFWFLSA-N	450.590	2.014	0	40	JEAB	
Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1	19221010	XRFKLOZVJFMYDJ-UHFFFAOYSA-N	491.571	2.345	0	40	JEAB	
CCN(C(=O)COC(=O)C[C@H](C)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21997034	PQSWESFOFRQUGK-KRWDZBQOSA-N	464.522	2.257	0	40	JEAB	
C[C@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22331789	OVDMQLHSLMEIGR-ZDUSSCGKSA-N	489.413	2.496	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1CC(=O)Nc1ccc(N2CCOCC2)cc1	24214581	GBUINVGLHMOUQI-AREMUKBSSA-N	488.592	2.437	0	40	JEAB	
O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	32983241	MXXQXHXAMMVLFQ-OFNKIYASSA-N	452.507	2.369	0	40	JEAB	
CCOc1ccc(C(=O)NCCN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OCC	35240686	BELVYWWFHFCFTM-UHFFFAOYSA-N	491.610	2.229	0	40	JEAB	
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1	35380057	PXCGWHICLKINGP-UHFFFAOYSA-N	480.594	2.386	0	40	JEAB	
NC(=O)CN(CCC1CCCCC1)C(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	58218214	VLKDNABCCUEPQX-IBGZPJMESA-N	451.589	2.042	0	40	JEAB	
Cc1nc(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cs1	257292215	QKMXSBQOCKRCEK-UGKGYDQZSA-N	456.612	2.454	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)cc1	408684385	JVKXUVVTUXLDGN-UHFFFAOYSA-N	479.474	2.401	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(C)cc1	409391688	OFGGNEWPKFIVOJ-UHFFFAOYSA-N	459.568	2.231	0	40	JEAB	
O=C(NCC1CCCCC1)c1nnc2n1CCN1CCN(C(=O)Cc3cccc(F)c3)C[C@H]21	585109861	BUOJXATYLZDYCO-HXUWFJFHSA-N	454.550	2.169	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)NC[C@H]1CCCO1)OCCO3	891299	URUPGIDNKDTOEJ-MSOLQXFVSA-N	459.568	2.334	0	40	JEAB	
NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1	3268342	BLHLTKCOYZMBLM-UHFFFAOYSA-N	480.593	2.371	0	40	JEAB	
CCOC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1cccnc1	8673012	ROLPNPFMPLEDOJ-HSZRJFAPSA-N	485.541	2.289	0	40	JEAB	
Cc1c(C)n2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc2n1CCN(C)C	9421646	UFNDESODAJBXDU-UHFFFAOYSA-N	473.375	2.139	0	40	JEAB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1	9431682	PWGQPHOBWKQLLN-UHFFFAOYSA-N	472.976	2.351	0	40	JEAB	
C[C@H]1CCN(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)c2ccccc2S1	9515984	DOVIKVXNECDHSU-NPMXOYFQSA-N	477.550	2.347	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cc(OC)cc(OC)c1	9761926	SOPLTHNDIXNLKD-UHFFFAOYSA-N	453.451	2.444	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)OCCO2	9884071	SVYRCHHFCNAXOW-FQEVSTJZSA-N	494.529	2.156	0	40	JEAB	
C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1ccc(C(N)=O)cc1	12752334	YSUPCZCQGGNSEU-AWEZNQCLSA-N	477.514	2.283	0	40	JEAB	
O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1ccc(=O)n(CCOc2ccccc2)n1	14226291	RIXZVTFZOHZYFE-UHFFFAOYSA-N	458.400	2.314	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	15703400	NBZVPKDNNZJECX-UHFFFAOYSA-N	493.607	2.053	0	40	JEAB	
CC[C@H](NC[C@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1)C(=O)O	16839609	YGAXWDVMVNJVFG-LPHOPBHVSA-N	456.948	2.358	0	40	JEAB	
O=S(=O)(c1cccs1)N(c1cccc(-n2cnnn2)c1)S(=O)(=O)c1cccs1	17043983	MSAHBWULTJUGFW-UHFFFAOYSA-N	453.552	2.370	0	40	JEAB	
O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19797441	VWRYJCLXNBIQMD-UHFFFAOYSA-N	491.953	2.093	0	40	JEAB	
COC(=O)CSc1nc2nc3c(cn2n1)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C3	19816637	NFRWDWZMKJCWLT-NSHDSACASA-N	458.496	2.328	0	40	JEAB	
CCOc1ccccc1C(=O)NCCNC(=O)c1nc(Cn2nc(C)c(Br)c2C)no1	21455219	QFBTUAOBBXZMEY-UHFFFAOYSA-N	491.346	2.252	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)NCc1ccco1	22305673	HODMYLCUKQCBEA-UHFFFAOYSA-N	460.552	2.419	0	40	JEAB	
O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NC(=O)Nc1ccc2c(c1)OCCO2	22799907	IYIOVTQDCTZQOW-UHFFFAOYSA-N	487.944	2.016	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	31580476	IZLUWIBWWZNYDA-QFIPXVFZSA-N	457.596	2.236	0	40	JEAB	
C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC(=O)Nc1ccccc1	32858226	UCPUEWRQQWRERX-OLZOCXBDSA-N	453.904	2.287	0	40	JEAB	
NC(=O)Cn1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c2ccccc21	34718248	HOIBSLDOSLJFPR-MFOYZWKCSA-N	451.870	2.311	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)CC1	42382601	POEARZPOGVXRIG-VQTJNVASSA-N	470.547	2.054	0	40	JEAB	
CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)C1	58314251	LFXLNJIGXPFETQ-OAQYLSRUSA-N	470.476	2.447	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(C(=O)c3ccco3)CC2)nc1N	71771970	SAARKIBSRUCYDS-UHFFFAOYSA-N	477.930	2.109	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccccc3)CC1)n2Cc1cccc(Cl)c1	72260227	XDMKHKRMEYHMBC-UHFFFAOYSA-N	478.940	2.087	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(O)=N2	95475289	BWWUFWNUIMYLPS-GOSISDBHSA-N	472.523	2.404	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc6c(c5)OCO6)no4)[C@H]3C2=O)cc1	101272412	WEVQQWFCXHVBLT-RBUKOAKNSA-N	462.422	2.357	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	102922395	PXRLCNNJGDVUPS-SZPZYZBQSA-N	481.574	2.014	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)cc1	107668452	QTUDPBPZOIEZSO-SFHVURJKSA-N	471.539	2.027	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c3)C2=O)o1	108912735	JCGSGLCWDLFZSV-ODYDIQAQSA-N	474.422	2.028	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(C)n[nH]3)CC2)cc1C	222578876	CHDRNQRLUPFONB-UHFFFAOYSA-N	467.617	2.129	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NCCSc1ncn[nH]1	222714073	DXHFEEIAFNQLBW-UHFFFAOYSA-N	451.505	2.032	0	40	JEAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCOC)cc1	222715267	QSKNUHPQWPWJDD-IBGZPJMESA-N	475.611	2.097	0	40	JEAB	
C[C@@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222892694	MONKKFHATQILIN-KRWDZBQOSA-N	453.580	2.441	0	40	JEAB	
O=C(O)CCCCCOC(=O)[C@H](CCCCNC(=O)CCCCCO)NC(=O)CCCCCO	247393589	LSALYRIPSPUXPC-FQEVSTJZSA-N	488.622	2.051	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)CC1	408624626	QXWFVSMSVQYCTA-HNNXBMFYSA-N	467.975	2.373	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1	409268288	YTZKRZRMYVDSDA-UHFFFAOYSA-N	499.339	2.427	0	40	JEAB	
CN(C)CCNC(=O)C1CCN(C[C@H]2CC3(CCN(C(=O)OC(C)(C)C)CC3)CO2)CC1	1653795927	LSBKAZJWKWDUBY-HXUWFJFHSA-N	452.640	2.182	0	40	JEAB	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	4772413	YSCJAZHVBGBAJL-OALUTQOASA-N	455.515	2.227	0	40	JEAB	
CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccc5cccnc45)CO[C@H]23)n1	5433898	UAQIBAVTIQEKER-LVNJIZSUSA-N	469.567	2.248	0	40	JEAB	biogenic,in-vitro
CCN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8861848	GYCPLYJFFNKCFA-UHFFFAOYSA-N	468.564	2.317	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(F)cc1	9444335	YXJRHMYMWUHZTC-AWEZNQCLSA-N	466.487	2.226	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)NC(=O)N[C@H]1C	9639718	HBXUFUOXGOFQHZ-HNNXBMFYSA-N	476.489	2.120	0	40	JEAB	
COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)N(C)C	9671808	HAMTWJBXXMNHOY-UHFFFAOYSA-N	491.591	2.358	0	40	JEAB	
O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)Nc1ccccc1C(=O)NC1CCCC1	9672560	YTMQYLRNGHKRFQ-XMMPIXPASA-N	492.576	2.424	0	40	JEAB	
C[C@H]1Oc2ccccc2N(CCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O	11005278	VIGIRRXGLSHYLF-QGZVFWFLSA-N	475.542	2.253	0	40	JEAB	
CC(=O)Nc1c(C)cccc1C(=O)O[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	11946369	BVDKUIRLDVZXNV-QGZVFWFLSA-N	473.551	2.032	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C	12467219	NTDXNQUMNRLHOT-IBGZPJMESA-N	485.541	2.422	0	40	JEAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1	12716689	UENXZKNANMXJOB-MRXNPFEDSA-N	455.577	2.413	0	40	JEAB	
C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12902408	WJSIEMOCZZINCO-QAPCUYQASA-N	458.422	2.450	0	40	JEAB	
CCOC(=O)C1=C(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)NC(=O)N[C@@H]1CC	13040700	UTQWAHQDQLBNOI-GFCCVEGCSA-N	468.486	2.261	0	40	JEAB	
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)COP(=O)(O)O	13718704	VQODGRNSFPNSQE-RXOJXLHTSA-N	472.446	2.013	0	40	JEAB	
CNC(=O)c1sccc1-n1c(=O)c2ccccc2n(CC(=O)Nc2cc(OC)cc(OC)c2)c1=O	13732034	XVQDKVNCMZOKQU-UHFFFAOYSA-N	494.529	2.229	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc(C(=O)OC)c1	14797080	GEAYATZQBZVUEH-NSHDSACASA-N	499.339	2.328	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(S(C)(=O)=O)nn3)cc2)cc1	16913799	MZBXISRJRWPTBG-UHFFFAOYSA-N	460.537	2.050	0	40	JEAB	
CCN(CC)C(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1)c(=O)n2C	19625731	NOMWJBYKKXFLAY-UHFFFAOYSA-N	457.918	2.178	0	40	JEAB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)ccc21	22064536	WTIXIVANMYMGCE-UHFFFAOYSA-N	485.547	2.457	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1	22269398	HJCPPQKOHOBXAR-UHFFFAOYSA-N	470.931	2.218	0	40	JEAB	
CC[C@@H](C)N(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1	22357609	WPHAFEBORAAMKN-QZTJIDSGSA-N	492.667	2.368	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1	23865603	ZCZKWPJEBMAZEE-UHFFFAOYSA-N	458.540	2.450	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)CC1	35535737	HWPQTVNTFYSLHP-UHFFFAOYSA-N	487.401	2.105	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1ccccc1C(=O)NC1CC1	36440952	RCRNZJMTCVRPHE-UHFFFAOYSA-N	483.015	2.239	0	40	JEAB	
COc1ccc(CC2(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)OC(C)(C)OC2=O)cc1	49708052	CANLEWXPTZODFA-MOPGFXCFSA-N	466.534	2.341	0	40	JEAB	biogenic
CCOC(=O)C1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2CCOC)CC1	57608585	YEMSJBZZUDNUDU-NRFANRHFSA-N	468.558	2.142	0	40	JEAB	
O=C(Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1)[C@H]1CCCN1S(=O)(=O)c1cccs1	62166173	PODQARWISAACLG-GDBMZVCRSA-N	487.563	2.443	0	40	JEAB	
O=c1nc2n(c(O)c1[C@@H](c1ccc(O)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2	100724410	GNMKEDNCLCILAB-ZDUSSCGKSA-N	472.548	2.089	0	40	JEAB	
COc1cccc([C@@H](c2c(O)n3c(nc2=O)SCCC3)c2c(O)nc3n(c2=O)CCCS3)c1	102501102	NXEDKWRQBAVRCV-CQSZACIVSA-N	486.575	2.392	0	40	JEAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1ccncc1)c1ccccc1)S(C)(=O)=O	223469684	OJKGPVZMBHUVBP-XMMPIXPASA-N	498.580	2.498	0	40	JEAB	
O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCc1ccccc1	239808056	KFFGASLSRNOLCG-UHFFFAOYSA-N	456.546	2.370	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccccc1Br	260901780	NUCWYASZBRGIDK-ZDUSSCGKSA-N	455.330	2.171	0	40	JEAB	
C[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	260922305	GFPVDBRBGMFGDH-OLZOCXBDSA-N	460.524	2.400	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)NCCCN1CCOCC1	408595640	SLWRKEVJTCJKAB-UHFFFAOYSA-N	485.965	2.497	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)cc1OC	408656771	OJTKCYYCEDIXCU-OAHLLOKOSA-N	489.912	2.341	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Br)cc3Cl)C(=O)[C@H]12	409308148	XKSUYGHGZBJXHZ-QZNHQWIBSA-N	484.686	2.368	0	40	JEAB	
CCOCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	409390907	WFYOTBJSNZQISC-UHFFFAOYSA-N	466.556	2.451	0	40	JEAB	
Cc1nc(C)n(CCNC(=O)CN2CCC3(CCCCc4ccccc4OCCCNC3=O)CC2)n1	643558329	IMUXDOQKULHXEO-UHFFFAOYSA-N	496.656	2.405	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CCNC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1	2093085	HXSMEGJHMUCVEG-AEFFLSMTSA-N	452.511	2.183	0	40	JEAB	biogenic
O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1	3051991	MJBQTWTVSPYGIY-UHFFFAOYSA-N	482.562	2.288	0	40	JEAB	
Cn1c(=O)c2[nH]c(N3CCN(C(=S)Nc4ccc(Nc5ccccc5)cc4)CC3)nc2n(C)c1=O	8775190	QUXYGLYDRJSLES-UHFFFAOYSA-N	490.593	2.223	0	40	JEAB	
O=Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	8824578	CWDXAJPKESZLLL-UHFFFAOYSA-N	466.515	2.342	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1	9418849	KPFVSHHDKAZKGF-UHFFFAOYSA-N	475.567	2.250	0	40	JEAB	
CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)[C@H]1CCS(=O)(=O)C1	9493250	SMOKNCKDEYHACD-AWEZNQCLSA-N	481.983	2.429	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nncn1C1CC1	9994287	XNYNZZJLXOENJT-UHFFFAOYSA-N	481.600	2.152	0	40	JEAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)Nc1ccccc1F	10037222	CQRNRINFYLHPJK-QGZVFWFLSA-N	492.573	2.488	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)NCc1ccco1	12322605	HSQZUFNHBAKYKP-LSDHHAIUSA-N	453.948	2.155	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1cccs1	12720192	VPVWWDJEZHTYND-KPZWWZAWSA-N	483.502	2.147	0	40	JEAB	
O=C(N[C@@H](CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccccc1)c1ccccc1Cl	14168274	CLBGKPGCIXMDFJ-QHCPKHFHSA-N	499.011	2.204	0	40	JEAB	
COc1ccc2c(C)c(CCC(=O)N[C@H](CCSC)C(=O)N[C@H](C)C(=O)O)c(=O)oc2c1C	15959489	OGRITVGLKTWOGX-RHSMWYFYSA-N	478.567	2.178	0	40	JEAB	biogenic
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]32)ccc1O	16737639	KOGGUYNXTYBXFR-UXLLHSPISA-N	478.548	2.387	0	40	JEAB	
CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1nnc(C)s1	20416376	LYMXUWDAMSNMKN-UHFFFAOYSA-N	485.592	2.294	0	40	JEAB	
O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1	22229054	CIHRBLORBVNDHW-UHFFFAOYSA-N	485.484	2.024	0	40	JEAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC1)C2=O	23717437	DHYNXDMDLVIUNA-OSPHWJPCSA-N	484.988	2.466	0	40	JEAB	
Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCCN3CCOCC3)n2)cc1	32616100	UOOFOPZHOKMABS-FQEVSTJZSA-N	497.621	2.137	0	40	JEAB	
CCOc1ccc(NC(=O)[C@@H]2CCCN(C(=O)N(CC)CC)C2)cc1S(=O)(=O)N(C)C	32913113	VABJCAZFWSKVQZ-MRXNPFEDSA-N	454.593	2.448	0	40	JEAB	
O=C(c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCN(c2ccccn2)CC1	33325407	PETTXZXYGPNHDF-MRXNPFEDSA-N	457.581	2.329	0	40	JEAB	
COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	107913742	OIADLBBNMWHXHK-SMTRIPRVSA-N	481.936	2.243	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222618864	NKPMLSSYQHFWGA-SFHVURJKSA-N	478.590	2.219	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224117916	IIEXUVYANVIHIR-IBGZPJMESA-N	475.567	2.125	0	40	JEAB	
CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225510529	RJNFEAQXGKOULS-QFIPXVFZSA-N	491.569	2.217	0	40	JEAB	
CC(=O)N[C@@]12CCN(CC(=O)Nc3ccc4c(c3)OCCO4)C[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2	257329628	XKTMIADFYDGHGY-GDKKVTFASA-N	492.576	2.197	0	40	JEAB	
COC(=O)COc1ccc(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1Cl	408584625	SDIFJMOJVLRLJF-UHFFFAOYSA-N	471.871	2.266	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N[C@H]1c1ccc(O)c(OC)c1	408731796	NASMMHAEEFZCKP-OFHGOEMBSA-N	494.525	2.350	0	40	JEAB	
O=C(NC1CCCC1)N[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1c1cnc(-c2ccccc2)[nH]1	2332241863	VQDCCPZHDNTKRC-YVNJGZBMSA-N	467.570	2.010	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4c(F)cccc4F)[C@H]3SC2)s1	2785590	GSECOADNDUSKQI-BLLLJJGKSA-N	484.531	2.269	0	40	JEAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OC)nn3)cc2)cc1	3096211	BJIDKJZJNCXRNC-UHFFFAOYSA-N	473.536	2.421	0	40	JEAB	
C[C@H](Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9125852	BRONBKBJEXCNRS-AWEZNQCLSA-N	474.564	2.063	0	40	JEAB	
O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	9127185	VNQTVBOKKPKXGQ-RBUKOAKNSA-N	476.624	2.432	0	40	JEAB	
Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c2ccccc21	9379427	KXLZVVOUMKQUJZ-UHFFFAOYSA-N	455.536	2.486	0	40	JEAB	
C[C@@H](CNC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1	9508972	FCJFHTXINLQUOL-AWEZNQCLSA-N	455.584	2.337	0	40	JEAB	
Cn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21	9651359	ROKHNMVYKLEUCX-UHFFFAOYSA-N	461.497	2.178	0	40	JEAB	
Cc1ccc(-c2nnc(CCC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)o2)cc1	9789215	JHEDREUOIZFOSW-UHFFFAOYSA-N	498.561	2.282	0	40	JEAB	
O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)Nc1cc(Cl)ccc1-n1cncn1	9793830	MCCVCIRBKDUIDQ-UHFFFAOYSA-N	494.986	2.067	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1C	9819060	JRPIVELGWAGLIY-UHFFFAOYSA-N	475.596	2.396	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4OC)CC3)C2)cc1	9974500	LHJUJHWHKFROHH-IBGZPJMESA-N	473.595	2.453	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(I)cc2)CC1	10095456	JPIAPSBFUXBVID-UHFFFAOYSA-N	489.335	2.433	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccc(OC)cc2)n2nnnc2N1	10232336	YSMGADTYYOZWOF-IBGZPJMESA-N	451.439	2.024	0	40	JEAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nnc(Cc3ccccc3F)n2N)ccc1Cl	12528698	DRGMMZPRJUMDNE-UHFFFAOYSA-N	498.993	2.356	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1cccnc1	13691548	BSVMVKMTGCZHLR-UHFFFAOYSA-N	450.948	2.281	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N2CCCC2)cc1	13722789	KGOICWAOXGADKW-HNNXBMFYSA-N	479.580	2.409	0	40	JEAB	
C[C@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2	14184840	HHHWKULDPZBZNP-YESZJQIVSA-N	468.572	2.238	0	40	JEAB	
COCc1c(C(=O)NCCN2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2	14962272	IYTNFEYVCIFMJH-UHFFFAOYSA-N	462.554	2.026	0	40	JEAB	
CCCN(C(=O)COC(=O)CCOc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	15933599	RFCVQHGIPKFQJL-UHFFFAOYSA-N	494.548	2.231	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CCN3CCOCC3)c3nc4ccccc4n32)cc1	19817464	WUNWNUGSDYMBFG-JOCHJYFZSA-N	491.548	2.462	0	40	JEAB	
CC(C)c1noc(COC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2Br)n1	22751363	MKJAVFAUEOHBMB-AWEZNQCLSA-N	488.360	2.232	0	40	JEAB	
CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1	22851619	RNLXZNRWHVYFRX-OAQYLSRUSA-N	470.545	2.306	0	40	JEAB	
CC(C)(CNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br)N1CCOCC1	24601730	ABFYRNGPXVGNCC-UHFFFAOYSA-N	488.448	2.464	0	40	JEAB	
CCOC(=O)c1sc2ncnc(N3CCN(c4nnnn4-c4ccccc4)CC3)c2c1C	30520601	YTYDKTBMBSTEFR-UHFFFAOYSA-N	450.528	2.479	0	40	JEAB	
CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3ncc4ccccc4c3=O)CC2)cc1	32764454	XJDMGEVMGXIBCN-GOSISDBHSA-N	468.579	2.443	0	40	JEAB	
O=C(NCc1cccnc1)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1	36360810	NYGKLMBOPZXZTG-LJQANCHMSA-N	456.568	2.316	0	40	JEAB	
CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)[C@@H]2c2cccs2)C1=O	39983587	RKCDMXDCLLULHW-YFBXQHAESA-N	498.561	2.446	0	40	JEAB	
CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(C(=O)OC(C)(C)C)CC2)=C1C(=O)OC	57415786	NZGAKUDWVUNJQP-FQEVSTJZSA-N	474.558	2.419	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccc(F)c5)CC4)c3CO2)cc1	97943562	NIKKPNCVVFMWHO-JOCHJYFZSA-N	479.512	2.224	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@@H]32)cc1	101169076	WTRGWLLTCALNCC-QZTJIDSGSA-N	457.393	2.073	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	222844051	UZCXLSKUHWQNRG-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1OC	225009732	PVNXNUXESWSFPE-INIZCTEOSA-N	463.556	2.334	0	40	JEAB	
CCn1c(=O)oc2cc(NC(=O)CN3CCN(C(C)=O)[C@H](c4ccc(OC)cc4)C3)ccc21	257200260	ACPPPOUMFIKNPN-NRFANRHFSA-N	452.511	2.467	0	40	JEAB	
O=C(C[C@H]1CN(C(=O)Cn2ccnc2)CC[C@@H]1Oc1cccc(Br)c1)N1CCOCC1	257288550	PUQIOPDWKBVNTL-PXNSSMCTSA-N	491.386	2.191	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@H](C(=O)NCc1ccccn1)c1ccccc1)S(C)(=O)=O	260714069	AIWXYNPUSDGJES-DEOSSOPVSA-N	480.590	2.359	0	40	JEAB	
CC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1	408660434	LLEJHVOGXREGRV-SFHVURJKSA-N	450.447	2.460	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1	408702550	BOPZVFFBEQRKEX-UHFFFAOYSA-N	492.506	2.173	0	40	JEAB	
C[C@@H]1COc2ccc(Cl)cc2C(=O)N[C@H](C(=O)O)CC(=O)N[C@@H](c2ccccc2)C(=O)N1C	643555371	OIGJYMCNPXHETH-VOWSPCBNSA-N	473.913	2.010	0	40	JEAB	
COc1cc2cc(CN(CCO)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2cc1OC	923977	MANGVCDFUOBJHQ-UHFFFAOYSA-N	452.916	2.382	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)n(C)c1=O	1078304	HLOXXJUVDHNOPP-UHFFFAOYSA-N	453.499	2.352	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O	2646973	UXSDNBORGHNQJZ-QHCPKHFHSA-N	470.551	2.267	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1	3291165	HCFOQZZMRFUOJF-UHFFFAOYSA-N	498.941	2.174	0	40	JEAB	
COCCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	4356351	OYGDBHJBCSJSCX-UHFFFAOYSA-N	495.623	2.055	0	40	JEAB	
O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1	9128172	JTPAXXWCZMNACU-UHFFFAOYSA-N	486.590	2.346	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)NCc3ccco3)c2)cc1	9507597	TWCPAKBQEJPSAS-UHFFFAOYSA-N	460.464	2.268	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(C3CCCC3)nc2n(C)c1=O	9517442	MLEYBLNZGQVIPI-UHFFFAOYSA-N	469.523	2.144	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2cccc(C)c2)C1	9525916	YXWJRRZWAHUCBJ-HNNXBMFYSA-N	459.886	2.332	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1	9714863	DDZAZMNGGRXJQE-UHFFFAOYSA-N	454.526	2.369	0	40	JEAB	
C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc1	9898971	MRZNZOXCZODSPO-KRWDZBQOSA-N	479.624	2.430	0	40	JEAB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)NCc2ccco2)c1	9973173	OBHJRYRNKHQQKC-SFTDATJTSA-N	497.456	2.449	0	40	JEAB	
Cc1ccc(NC(=O)NC(=O)COC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1	10760310	VGKQFJALHJMGPU-UHFFFAOYSA-N	476.507	2.130	0	40	JEAB	
O=C(NC1CCN(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CC1)c1ccccc1	10781675	BKNUZNCLDKAIJD-SANMLTNESA-N	460.534	2.191	0	40	JEAB	
C[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O	11614799	DEBPERNOEKIGRY-INIZCTEOSA-N	456.520	2.494	0	40	JEAB	
O=C(COc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	12321555	RLMGPULVKAUADD-UHFFFAOYSA-N	471.322	2.442	0	40	JEAB	
COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	12790438	XDLXUJXTQIVKDO-HXUWFJFHSA-N	480.590	2.493	0	40	JEAB	
Cc1cc(=O)c(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nn1-c1ccccc1Cl	12792018	BOFSTVMWEVAXDM-QFIPXVFZSA-N	494.935	2.319	0	40	JEAB	
CS(=O)(=O)N1CCC(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1	12895075	BYCOUPXZYZGELN-UHFFFAOYSA-N	454.414	2.427	0	40	JEAB	
O=c1c2cc(Cl)ccc2ncn1CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13070490	CQVLAXBIQLLDMH-UHFFFAOYSA-N	490.969	2.175	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)Nc3ccc(C)cc3)CC2)cc1	13624666	XEBTUACKDUCTDV-UHFFFAOYSA-N	486.594	2.499	0	40	JEAB	
CCOc1ccc(OCCN2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1	15516074	JPFRIRSJKCDJKE-UHFFFAOYSA-N	450.557	2.488	0	40	JEAB	
CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCCN21	15956827	JOYCKYFTBWLRKL-GDNALLQQSA-N	459.502	2.451	0	40	JEAB	biogenic
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(Br)s1	18548766	HKQOBPZHFNHMPC-UHFFFAOYSA-N	491.360	2.340	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)Oc2ccccc21	20454741	IGXLQOQWOCXXQN-HXUWFJFHSA-N	488.547	2.048	0	40	JEAB	
CCOc1ccc(NC(=O)NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1OCC	21465532	MYCGTMRRWNDHLC-UHFFFAOYSA-N	464.496	2.393	0	40	JEAB	
O=C(CN1C(=O)C(=O)N(Cc2ccccc2)C1=O)Nc1cccc(I)c1	21992118	GULBPYQDSVISFI-UHFFFAOYSA-N	463.231	2.221	0	40	JEAB	
O=C([C@H]1COc2ccccc2O1)N1CCN([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1	22747405	RJYVTJQLMKPTGZ-YLJYHZDGSA-N	489.450	2.322	0	40	JEAB	
Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CN2CCN(Cc3ccsc3)CC2)c1C	22934191	PDOTXMKHUUYDRD-UHFFFAOYSA-N	450.630	2.372	0	40	JEAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1nc(-c2ccc(C)cc2)cs1	24145901	PGOQNZLNICBBMQ-MRXNPFEDSA-N	467.638	2.362	0	40	JEAB	
O=C(NCCNc1cnccn1)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1	31598479	ZXRZAKQPGZTDIN-UHFFFAOYSA-N	472.615	2.483	0	40	JEAB	
COCCOc1ccc(S(=O)(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1	32804265	UIGYMHJFRYBLQI-SFHVURJKSA-N	473.551	2.318	0	40	JEAB	
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccco1	32983344	QQEWXCDSYRWVJD-HYBUGGRVSA-N	489.528	2.132	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)CC1	57489839	HLZYCKSNZUBTIH-UHFFFAOYSA-N	455.536	2.324	0	40	JEAB	
Cc1c(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)cnn1C	103704901	FIMCOJPKQDBTJM-SIJASCKYSA-N	485.569	2.367	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)c3cccnc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	257243121	IFOBPRAPZZFQOH-SIVATIIPSA-N	453.583	2.349	0	40	JEAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccc(Cl)c(N3CCOCC3)c2)CCN1Cc1ccccc1	257266039	MBIACKZQWXHLFV-QFIPXVFZSA-N	456.974	2.249	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc(C(=O)OC)c1	408616040	FEVCJZJYPQIHQF-ZDUSSCGKSA-N	464.496	2.062	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1	408655407	CUZWOGAYYRKWOY-SFHVURJKSA-N	480.473	2.434	0	40	JEAB	
O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)N1CCOCC1	408673884	VYYMBQIIYVBPAA-CAZKKTPXSA-N	481.346	2.244	0	40	JEAB	
COc1cc([C@H](CC(=O)NCC(=O)Nc2nccs2)c2oc(C)cc(=O)c2O)ccc1O	524729471	VIPWGOCSRSSOCI-ZDUSSCGKSA-N	459.480	2.101	0	40	JEAB	biogenic
COc1ccc(COC(=O)[C@@H]2[C@@H]3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3[S@@](=O)C2(C)C)cc1	1569995733	OGZBFPRHAFNOAB-BDTJZERQSA-N	469.559	2.191	0	40	JEAB	
O=C(CN(Cc1cccs1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccco1	4375710	VJQJETJLPFFDBW-UHFFFAOYSA-N	465.528	2.104	0	40	JEAB	
CC1(C)CCc2c(cc(OCC(=O)N3CCC(C(N)=O)CC3)c3c4c(c(=O)oc23)CCC4)O1	8877109	AHVPNHVSYCOCCN-UHFFFAOYSA-N	454.523	2.488	0	40	JEAB	biogenic
CN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	9125508	GGOUTVBWOZGSNA-OAHLLOKOSA-N	475.533	2.323	0	40	JEAB	
COc1cccc(C(=O)NC(=S)N2CCN(C(=S)NC(=O)c3cccc(OC)c3)CC2)c1	9402996	NJEUFTREUJTRTI-UHFFFAOYSA-N	472.592	2.051	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC(=O)NCCC(C)C)c1C	9511217	UJGHRDDFJKAMRJ-KRWDZBQOSA-N	455.577	2.002	0	40	JEAB	
COCCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2cc(Cl)ccc2c1=O	9612825	WZUYBDHADMKJQP-UHFFFAOYSA-N	482.971	2.075	0	40	JEAB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1	9670386	PZEXENUJLPWENG-CMDGGOBGSA-N	492.351	2.399	0	40	JEAB	
Cc1ccc(C2=NN(C(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)[C@H](c3ccco3)C2)cc1	9683839	TZAWGNZDWOUSBL-INIZCTEOSA-N	480.912	2.366	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2ccco2)cc1)N1CCOCC1	12587563	CVSOJNBGOQWWOR-UHFFFAOYSA-N	477.564	2.087	0	40	JEAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1	13016453	YQLWKKKGFSHUPJ-UHFFFAOYSA-N	492.941	2.480	0	40	JEAB	
O=C(N1CCOCC1)N1CCC[C@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1	13083329	LOLCPYNVROCJCY-HNNXBMFYSA-N	457.922	2.260	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1	14823989	LUVISNPPICCTTG-UHFFFAOYSA-N	490.534	2.308	0	40	JEAB	
O=C(CSc1nc(O)c(Cc2ccc(F)cc2)c(=O)[nH]1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	15958255	JXYVYWRDFJPUGJ-JKSUJKDBSA-N	482.537	2.105	0	40	JEAB	
Cc1ccc(N(Cc2nnc(SCC(=O)N3CCC(C)CC3)n2C)S(C)(=O)=O)cc1	19925865	OMKFQZBCCIBZMX-UHFFFAOYSA-N	451.618	2.440	0	40	JEAB	
O=C1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)c2c(nc(N3CCOCC3)[nH]c2=O)N1	19961037	BNTXAOXBXGJVRI-GOSISDBHSA-N	461.478	2.463	0	40	JEAB	
CCCCn1c(SCC(=O)NC(=O)NC)nc2cc(S(=O)(=O)N(CC)CC)ccc21	20883763	CKZULQOEXXLCGR-UHFFFAOYSA-N	455.606	2.415	0	40	JEAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1C	28210119	PANPWIOTYWVPSR-FQEVSTJZSA-N	475.542	2.171	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC(=O)Nc3ccc(F)c(F)c3)C2)s1	31414174	JACNCLGAWKTKAG-CYBMUJFWSA-N	457.524	2.490	0	40	JEAB	
Cc1cc(C)n(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1	57478092	JXADQFIDBIXNKM-UHFFFAOYSA-N	462.963	2.086	0	40	JEAB	
Cc1nc(-c2ccc3ccccc3c2)n(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)n1	62588330	SEKSDWNOLXFSTH-KDURUIRLSA-N	484.626	2.336	0	40	JEAB	
COc1ccccc1C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3nccn3C)[C@@H]2CO)cc1	72321495	SLIPQHZVHPQOQI-AUSIDOKSSA-N	450.495	2.142	0	40	JEAB	biogenic,in-vitro
CC(=O)N1c2ccc(S(=O)(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)cc2C[C@H]1C	105534643	ZWWNGLIHXIYZTG-WAIKUNEKSA-N	461.559	2.475	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)cc1	107668447	QTUDPBPZOIEZSO-GOSISDBHSA-N	471.539	2.027	0	40	JEAB	
COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1	138877902	OGMKXZCRFSYLSV-AWEZNQCLSA-N	490.310	2.133	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222840154	LVBDFVZOGZISIQ-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224119130	LXIFTDBCJYIGAY-OAQYLSRUSA-N	460.600	2.243	0	40	JEAB	
COc1ccc(OC[C@@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	224566697	KJGZMZGBMFHFKZ-GOSISDBHSA-N	492.594	2.241	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225227795	PFBLERKSKJRESS-CVEARBPZSA-N	475.542	2.302	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCN2CCOCC2)cc1Cl	408621400	MYKADLYSDRANNU-UHFFFAOYSA-N	496.029	2.030	0	40	JEAB	
COc1ccc(CN(C)C[C@@]2(O)CCN(Cc3ccc(OCCN4CCOCC4)c(OC)c3)C2)cc1	585271559	GDTQINWULXJGOF-NDEPHWFRSA-N	499.652	2.484	0	40	JEAB	
O=C1Nc2cc(Cl)ccc2[C@@H]1C1CCN(C(=O)C2CCN(c3ccc4nnnn4n3)CC2)CC1	589591636	VMJJVZWWBHRMPG-NRFANRHFSA-N	480.960	2.364	0	40	JEAB	
COc1cccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c1	934192	MDDTVTSFJIZUTM-SFHVURJKSA-N	459.528	2.049	0	40	JEAB	
COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)C=C(C)C)C(C)C	3838906	SPTNLPIRVAYEMZ-ZAAXVRCTSA-N	480.512	2.336	0	40	JEAB	biogenic,in-vitro
CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccnc1	8676968	KLJVBWUJTDNDMS-QFIPXVFZSA-N	486.594	2.455	0	40	JEAB	
COc1ccc(-n2nc3c(c2NC(=O)[C@H]2CC(=O)N(c4ccccc4)C2)CS(=O)(=O)C3)cc1	8910367	ZEBXIQNOZXRBNS-HNNXBMFYSA-N	466.519	2.301	0	40	JEAB	
CC(C)n1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O	9690537	BWQLIGLJUJJVNU-UHFFFAOYSA-N	460.581	2.076	0	40	JEAB	
CCCCn1cnc2c1c(=O)n(CC(=O)c1c[nH]c(C(=O)N3CCCC3)c1)c(=O)n2CC(C)C	10882867	AZGZBDVKXFUVLW-UHFFFAOYSA-N	468.558	2.263	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2cccc3c2OC(C)(C)C3)c(=O)[nH]c1=O	12907809	ZKNBCCTVVCFVPD-UHFFFAOYSA-N	494.548	2.091	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1	12938806	KUZWBMDLJFJQFG-UHFFFAOYSA-N	451.589	2.475	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)NC1CCN(Cc2ccccc2)CC1	13164039	SDJSHFBPGXEDRY-UHFFFAOYSA-N	496.677	2.262	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2C)cc1	13956696	VVSMJQOYEZMFEE-UHFFFAOYSA-N	498.584	2.334	0	40	JEAB	
COc1ccc(C(=O)N[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(C)C)cc1	14228063	ZAJUBWNYSVKZPQ-QFIPXVFZSA-N	473.595	2.291	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCCCn3ccnc3)c12	16993021	GSYNOYXSIYBNOU-MRXNPFEDSA-N	468.539	2.376	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC(=O)Nc1c(C)cc(C)cc1C	17960931	FQCNPYVQWUWWMX-UHFFFAOYSA-N	475.567	2.010	0	40	JEAB	
CCN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C2CCCC2)CC1	19527948	PMYCOHVMEYFKFB-JOCHJYFZSA-N	465.558	2.128	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)CC1	21023758	GLBDEDFKUWHIKL-UHFFFAOYSA-N	462.485	2.055	0	40	JEAB	
Cc1ccccc1CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1	23844809	XNSMGXCDWDKSNF-QFIPXVFZSA-N	457.596	2.410	0	40	JEAB	
COc1cc2nc(CN3CCNC(=O)[C@H]3c3c(C)nn(-c4ccccc4)c3C)[nH]c(=O)c2cc1OC	24215162	APKSWXVGXBQOLB-XMMPIXPASA-N	488.548	2.416	0	40	JEAB	
COc1ccccc1[C@@H](CNC(=O)c1ccc(CCNS(C)(=O)=O)s1)N1CCCC1	27571988	XCQJMRDNGWUWSE-GOSISDBHSA-N	451.614	2.415	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccc(S(C)(=O)=O)cc1	32821595	ZEWRQNDNFJANPX-WMZOPIPTSA-N	450.582	2.368	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)CC1	57490569	KKQJZRQHXHURJQ-UHFFFAOYSA-N	459.499	2.155	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)c3ccccc3)CC1)n2CC(C)(C)c1ccccc1	72260232	CJBYEXXNYPZOEO-UHFFFAOYSA-N	486.576	2.364	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)CCNC(=O)C(C)(C)C)C2=O)cc(OC)c1OC	96943457	IOYOOIAYAKLQCP-GHRIWEEISA-N	493.582	2.417	0	40	JEAB	
COc1ccccc1NC(=O)/C=c1/s/c(=C\c2cccc(OC)c2OC(C)C)c(=O)n1C	105628625	QICIKTBSTIWFMS-ZFPLGESLSA-N	454.548	2.499	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223086756	VVLAKKMTYNEIQL-LJQANCHMSA-N	475.567	2.043	0	40	JEAB	
C[C@@H](C(=O)NCCOc1ccc(Cl)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224112284	ORWJHMUYSHLNRW-AWEZNQCLSA-N	454.932	2.461	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225389383	LNXQTCDQGJUEPN-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
Cc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1S(=O)(=O)N1CCOCC1	225691954	PEWXSLLEWNLLAE-UHFFFAOYSA-N	458.580	2.494	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1OC	225781819	LOYUZOBZWHEFEM-UHFFFAOYSA-N	487.534	2.486	0	40	JEAB	
CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	409206031	GXTQREAXTIVZDC-UHFFFAOYSA-N	489.594	2.215	0	40	JEAB	
COc1cc([C@@H](CC(=O)NCCC(=O)Nc2ccccn2)c2oc(C)cc(=O)c2O)ccc1O	524730184	YQNZZMNZFWRQLN-MRXNPFEDSA-N	467.478	2.430	0	40	JEAB	biogenic
C=CCN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2cc(Br)ccc21	2292670	LRFRWBBCFKLHCO-OUKQBFOZSA-N	489.394	2.441	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2cc(OC)cc(OC)c2)nc1C	6599632	UHPVJJCSZZLOPR-UHFFFAOYSA-N	464.529	2.352	0	40	JEAB	
COC(=O)c1sc(S(=O)(=O)N(C)Cc2ccc(OC)cc2OC)c(C(=O)OC)c1C	8862101	MPPITHNZWZTWHS-UHFFFAOYSA-N	457.526	2.468	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccco1	8862187	RVKOSWPNESVEFJ-FQEVSTJZSA-N	485.537	2.293	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)OCC(=O)N1CCCC1=O	9662477	JYRIUQDPRORKAD-FMIVXFBMSA-N	454.504	2.143	0	40	JEAB	
COc1ccc(Cn2nnnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1	9783524	OKBGGNYDCHFWSR-UHFFFAOYSA-N	488.595	2.245	0	40	JEAB	
Cc1sc2ncnc(OCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2c1C	12873047	OSKVLEYADPFINH-GOSISDBHSA-N	468.535	2.198	0	40	JEAB	
Cn1c(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)nnc1-c1ccco1	14123714	GQNCWJXIDMSQBY-OAQYLSRUSA-N	454.512	2.142	0	40	JEAB	
CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1	17247047	HSABYUACRWRTMX-UHFFFAOYSA-N	465.601	2.051	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2CCCc1ccccc1	20354953	TUZXIWWGHCGNOH-UHFFFAOYSA-N	472.593	2.374	0	40	JEAB	
O=C(C1CCN([C@@H]2CCS(=O)(=O)C2)CC1)N1CCN(Cc2cccc3ccccc23)CC1	23805427	ZRJQFKCYNKEBHI-HSZRJFAPSA-N	455.624	2.383	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1	30847946	ZTYJDFFHONGWEW-UHFFFAOYSA-N	455.558	2.030	0	40	JEAB	
C[C@@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(N2CCOCC2)cc1	32910209	AXCHICRAFNWLEL-HZPDHXFCSA-N	451.479	2.078	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC[C@H]1COc2ccccc2O1	32995813	VVELPYJZTTWQEB-AWEZNQCLSA-N	455.330	2.074	0	40	JEAB	
Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1	35681174	FYKPFAHJJCPBSH-KPKJPENVSA-N	458.609	2.458	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(I)cc2)Oc2ccccc21	38834860	FKMRTEJYCRGEHQ-HNNXBMFYSA-N	458.277	2.457	0	40	JEAB	
CN1CCC(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1	58171400	UMBCVZILNMBJIR-UHFFFAOYSA-N	464.415	2.476	0	40	JEAB	
CCOc1ccc(N[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1	62385089	VIFIOTXRXBHIMA-HSZRJFAPSA-N	489.594	2.118	0	40	JEAB	
O=C(Nc1ccc2oc(=O)n(CC(=O)N3CCCCC3)c2c1)c1cccc(N2CCCS2(=O)=O)c1	62589984	IOHFNUXZXUSJGW-UHFFFAOYSA-N	498.561	2.399	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)cc1	62590038	BABLERJAZMDLKL-UHFFFAOYSA-N	475.600	2.018	0	40	JEAB	
COc1cccc(-n2cc(CNS(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)nn2)c1	62595309	JKZQRQPZIJQMTN-UHFFFAOYSA-N	469.445	2.047	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@H]4C)nc(=O)c32)cc(OC)c1OC	139093354	STMZFLWETZXUJP-TZMCWYRMSA-N	471.514	2.239	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCCSc1ncn[nH]1	222861480	DYSOGZDVTPNPPT-UHFFFAOYSA-N	459.597	2.167	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223091302	LQWFPKMHPQGPAF-FQEVSTJZSA-N	489.594	2.433	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223824737	CEWJFEMOLRQVMH-MRXNPFEDSA-N	482.553	2.131	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(OC)c(OC)c1	224217897	OISYKIVOGULFBZ-UHFFFAOYSA-N	464.540	2.305	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224587819	NBNFCPMDAWORQF-FQEVSTJZSA-N	487.578	2.173	0	40	JEAB	
CCOc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1CN(C)S(=O)(=O)c1ccccc1	224816101	BSIBSQCZAIKKJN-UHFFFAOYSA-N	459.568	2.244	0	40	JEAB	
CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1OCc1ccccc1	251542022	JPPMVSNCFXDOJX-GVUMYNGPSA-N	471.506	2.405	0	40	JEAB	
Cc1c(CCC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCOCC3)C2)cnn1C	257242181	IBKOWNDMYYMWEP-GMAHTHKFSA-N	454.571	2.206	0	40	JEAB	
Cc1ccc2nccc(N3CC[C@@](O)(CNC(=O)c4ccc(OCCN5CCCC5=O)cc4)C3)c2n1	257259440	KYJKHOPAJVZLBS-HHHXNRCGSA-N	489.576	2.311	0	40	JEAB	
CNC(=O)c1cccc([C@@H]2CN(CC(=O)Nc3ccc(C)c(NC(C)=O)c3)CCN2C(C)=O)c1	257311473	UJPLJTZNXFHOTJ-QHCPKHFHSA-N	465.554	2.157	0	40	JEAB	
COc1ccc(OC)c(N([C@@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	260953286	ZWOJWSNCLGVWEA-CABCVRRESA-N	484.596	2.139	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1NC(=O)c1ccccc1F	408592997	LLTWHYLHUPQUDL-UHFFFAOYSA-N	451.520	2.087	0	40	JEAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)NCc1ccccc1	408615611	RGGDKTRUVUBRNJ-DENIHFKCSA-N	451.523	2.030	0	40	JEAB	
CNc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1I	408742302	QNXYLWNYLDXHDE-XBXARRHUSA-N	469.020	2.118	0	40	JEAB	
Cc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)c(F)c4)C3)CC2)c1	585284883	AMCLNFSVGMWIBL-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)CC[C@H]2CCCO2)CCO1)N1CCOCC1	585286344	ZBAFEWZVHYDHSW-YKSBVNFPSA-N	464.534	2.010	0	40	JEAB	
CC(=O)OCC1(CC(=O)N2CCOCC2)CCN(C(=O)CCn2nc(C(F)(F)F)cc2C)CC1	643587101	UVMKITQLBIWGRJ-UHFFFAOYSA-N	488.507	2.021	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1ccccc1F)Nc1ccc(Br)cc1	3266827	BEIHSCLPQOGYGJ-UHFFFAOYSA-N	459.293	2.439	0	40	JEAB	
Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc1	3343855	BPEHTCLTSYVDGW-UHFFFAOYSA-N	472.596	2.483	0	40	JEAB	
CCN(C(=O)COC(=O)c1cc(Br)c(Br)s1)[C@@H]1CCS(=O)(=O)C1	3360400	FTHUIVZNWHTFKM-MRVPVSSYSA-N	489.207	2.466	0	40	JEAB	
CN1C(=O)N(C)C(=O)C2(Cc3c(nc4ccccn4c3=O)N3CC[C@H](Cc4ccccc4)C[C@@H]32)C1=O	6576790	OJURCAKFEDVFOL-UYAOXDASSA-N	485.544	2.115	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H](C)c2ccc(Cl)cc2)cc1	8881093	SYNNQRXSNLYDKM-CQSZACIVSA-N	481.958	2.387	0	40	JEAB	
COc1ccc(CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)[C@@H](C)Cc2cccs2)cc1	8965680	DKEVWIGQCXCLFK-INIZCTEOSA-N	481.578	2.164	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)NC(=O)N[C@@H]1C	8987030	SWUWGKOKPDXOHN-CQSZACIVSA-N	479.489	2.278	0	40	JEAB	
Cc1ccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)CC2=O)cc1	9171029	KBSBNVBAANKUMO-IBGZPJMESA-N	499.589	2.042	0	40	JEAB	
Cc1csc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(Cl)cc2)n1	9382091	FEYFHFPFCNQPRA-UHFFFAOYSA-N	489.970	2.384	0	40	JEAB	
CC(C)OC(=O)C[C@H](NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)c1ccccc1Cl	10815579	QQQIJMLERUPVMU-KRWDZBQOSA-N	451.932	2.337	0	40	JEAB	
CC1(C)C[C@@H](n2c(=O)c3c4c(sc3n(CC(=O)N3CCOCC3)c2=O)CCCC4)CCO1	12391081	UWOPWDDDXNNZJC-HNNXBMFYSA-N	461.584	2.092	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F	12467572	AOCATHANXHJMIK-QGZVFWFLSA-N	475.502	2.015	0	40	JEAB	
CCn1c(CCC(=O)NCCc2ccc3c(c2)OCCO3)nc2cc(S(=O)(=O)N(C)C)ccc21	12602996	BTINGEPTOGDQQR-UHFFFAOYSA-N	486.594	2.369	0	40	JEAB	
CCN(CC)CCCn1c(SCC(=O)NCC(C)(C)N2CCOCC2)nc2ccccc2c1=O	12734108	MUUVGFSQXSQIKL-UHFFFAOYSA-N	489.686	2.448	0	40	JEAB	
C[C@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12985229	FLOCREBBJLCGJA-GXTWGEPZSA-N	471.630	2.499	0	40	JEAB	
Cc1cccc(NC(=O)COC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)c1	13039497	BTEGWBVSOGFDFV-UHFFFAOYSA-N	458.540	2.247	0	40	JEAB	
O=C(CSc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	13112351	WWOYHABSGJTIMI-UHFFFAOYSA-N	452.529	2.222	0	40	JEAB	
O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)NCCCc1ccccc1	13625000	GMEDRBRDZHCMEG-FQEVSTJZSA-N	475.586	2.482	0	40	JEAB	
CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)NCc1ccc(OC)cc1	13956752	BEBAIYLLSUJPHU-UHFFFAOYSA-N	483.550	2.374	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nc(CN4CCOCC4)cs3)C2)s1	22702045	MPZFHBGBKDCCPO-OAHLLOKOSA-N	470.642	2.385	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1F	22935374	ZRLHJLQZKWYTKB-UHFFFAOYSA-N	462.610	2.103	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1NC(C)=O	28247995	KGYINRODVURFRW-UHFFFAOYSA-N	455.539	2.468	0	40	JEAB	
CCOC(=O)C1=C(Cn2nc(-c3cccs3)oc2=O)NC(=O)N[C@H]1c1ccc(OC)cc1	31760917	XIPIAPSGVQRYAO-KRWDZBQOSA-N	456.480	2.445	0	40	JEAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C=C34)[C@H]2C1=O)Nc1ccc(F)cc1	32597895	UPDRMJKKSURTCA-PEFOCPCJSA-N	457.508	2.323	0	40	JEAB	
Cc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c2)C2CC2)cc1	32882747	PCQKYDDKIYFHAS-PZJWPPBQSA-N	462.593	2.342	0	40	JEAB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1O[C@H](C)C(=O)OC	33766414	GBTLQINTIUCDQU-YDRQLGOLSA-N	472.450	2.498	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3Cl)CC1)n2Cc1ccccc1	57381106	MTCKCUFCHKUEJZ-UHFFFAOYSA-N	464.957	2.447	0	40	JEAB	
COc1cccc(CNC(=O)Cn2c(=O)n(C)c(=O)c3c2c(-c2ccccc2)cn3C)c1OC	67235361	JKUSSOPLTKHHFA-UHFFFAOYSA-N	462.506	2.039	0	40	JEAB	
COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4cccc(C)n4)CC3)O2)c1	96036664	WWEWQRPAJLRFPC-JOCHJYFZSA-N	475.549	2.442	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222818117	LMRQXOOTXCWWSE-HNNXBMFYSA-N	467.975	2.132	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1	223854252	VBHVIXUNDJAQEK-OAHLLOKOSA-N	466.581	2.374	0	40	JEAB	
COC(=O)CSc1nnc(NS(=O)(=O)c2cc(Br)ccc2OC)s1	225078552	AJGKOEUCPXAHJF-UHFFFAOYSA-N	454.349	2.375	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1C	226044776	CSFWRJYDFYVSMY-UHFFFAOYSA-N	466.556	2.309	0	40	JEAB	
CCN(CC(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1)S(=O)(=O)c1ccc(OC)cc1	226073691	HIVOFMDBYVMUGY-UHFFFAOYSA-N	456.524	2.403	0	40	JEAB	
Cc1cccc(N2CCN(S(=O)(=O)c3ccc(O[C@@H](C)C(=O)N4CCOCC4)cc3)CC2)c1C	408600408	AUSPXNKJPUHUOR-NRFANRHFSA-N	487.622	2.440	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	408654326	GHGGUMXBVWWGCG-NHUSPQTBSA-N	470.522	2.401	0	40	JEAB	
O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2cccnc2)CCO1)N1CCOCC1	585282858	BENLJGWDDGBJLL-QHCPKHFHSA-N	459.930	2.274	0	40	JEAB	
Cc1nnsc1CNC(=O)[C@@H]1CCC(=O)NCCCCCOc2ccc(Cl)cc2C(=O)N1	643570581	FQNIMTMISIGQIV-INIZCTEOSA-N	479.990	2.374	0	40	JEAB	
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1I	3295428	CGVOVXFWWJGCSB-UHFFFAOYSA-N	468.247	2.026	0	40	JEAB	
O=S(=O)(c1ccc(OC[C@@H](O)CN2CCC(Cc3ccccc3)CC2)cc1)N1CCOCC1	4162245	MWMVENYKLDHQBM-QHCPKHFHSA-N	474.623	2.402	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1	8397836	CKZKXZWXCFPGGU-SRKIZSPNSA-N	450.516	2.425	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	8636801	CHIGNBXRBAADKQ-UBXANZILSA-N	450.516	2.425	0	40	JEAB	
COC[C@H](C)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1=O	9197054	MJOBLOXWQQFJDG-HKUYNNGSSA-N	459.568	2.030	0	40	JEAB	
CS(=O)(=O)c1ccc(C(=O)N(c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)C2CCCC2)cc1	9223428	XPFVJIRQWCHKBQ-UHFFFAOYSA-N	482.562	2.160	0	40	JEAB	
O=C(COC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)NCC12CC3CC(CC(C3)C1)C2	9509156	LIMZVVSODGPKNT-UHFFFAOYSA-N	473.595	2.381	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccccn1	12322158	YBIVSTHYCQCMEG-GJZGRUSLSA-N	450.948	2.279	0	40	JEAB	
O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	12696377	QRVILSHRZHEHKA-UHFFFAOYSA-N	465.457	2.433	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccc(C(N)=O)cn4)CC3)CC2)cc1	12783382	BOSXSEMOGHKKRA-UHFFFAOYSA-N	499.637	2.053	0	40	JEAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1	12849973	GAIXJIZYVLDWBI-UHFFFAOYSA-N	451.501	2.291	0	40	JEAB	
C[C@@]1(c2ccco2)NC(=O)N(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)C1=O	12936731	XINJPOIZJTYEAS-QHCPKHFHSA-N	482.928	2.026	0	40	JEAB	
CCc1ccccc1OCC(=O)N(CCCOC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	13070602	YYLKTXYVNZOGRC-UHFFFAOYSA-N	466.538	2.178	0	40	JEAB	
O=C(N1CCOCC1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1	13083932	RNXZFVPWDTXMLB-SFHVURJKSA-N	475.571	2.153	0	40	JEAB	
CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13503095	PWEZLXRPXNHXCN-UHFFFAOYSA-N	493.557	2.166	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(F)cc1)Nc1ccccc1	17190624	WGRJCOSJJBIBPT-UHFFFAOYSA-N	452.471	2.105	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)c1	20017151	DNSNKRKWNKEFBE-QGZVFWFLSA-N	478.567	2.438	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)cc1	20354945	GONXZNDTTJZNIF-UHFFFAOYSA-N	478.984	2.443	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc(Cl)cn3)CC2)cc1OC	21583839	WQMQQEAFUZKHSH-CQSZACIVSA-N	468.963	2.086	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1N1CCCC1=O	22529982	HJHOCJOTCADIMI-UHFFFAOYSA-N	457.552	2.357	0	40	JEAB	
O=C(CN1CCN([C@H]2CCS(=O)(=O)C2)CC1)N(Cc1ccccc1)c1nc2c(s1)CCCC2	22920066	RVZBUMMQCWLXOQ-FQEVSTJZSA-N	488.679	2.360	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCNC(=O)c3ccc(C)c(F)c3)CC2)cc1	22975671	ZBVCCFVKLLKPJA-UHFFFAOYSA-N	489.569	2.284	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)CC2)c1	23881412	IEJYTDWCLPPSDC-RUZDIDTESA-N	482.606	2.351	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc(F)c1	30868478	GJAYCGPCZVBNNW-UHFFFAOYSA-N	478.527	2.426	0	40	JEAB	
C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)c2cccc(I)c2)CC1	31208530	RGPAZNRBZQOUQK-HNNXBMFYSA-N	455.340	2.450	0	40	JEAB	
O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	32747435	GDXWUCYNOKPQRF-CQSZACIVSA-N	486.937	2.252	0	40	JEAB	
Cc1nn(-c2ccccn2)c2ncc(C(=O)OCC(=O)N3CCN(c4ccccn4)CC3)cc12	32922173	LYZABIRPVNWIHS-UHFFFAOYSA-N	457.494	2.025	0	40	JEAB	
CCOC(=O)COc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	33644545	KRLFOWZFVCZTJD-YBEGLDIGSA-N	472.450	2.500	0	40	JEAB	
CNC(=O)[C@@H](c1ccc(Cl)cc1)N(C)CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1	35306374	HSLAFPBEORJJFE-HXUWFJFHSA-N	466.991	2.256	0	40	JEAB	
Cc1ccc(C(=O)N[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccc2)cc1	36625476	RQLZLWFXAPLOQX-QHCPKHFHSA-N	495.557	2.102	0	40	JEAB	
C[C@@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](C(=O)O)[C@@](C)(O)[C@](C)(O)[C@@]1(C)O	43509418	SINKDOOOXWHCEZ-SOVHRIKKSA-N	478.723	2.415	0	40	JEAB	
CC[C@@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccccc3Cl)nc12	48988824	FBYDNKXJAOAYGX-OAHLLOKOSA-N	496.955	2.408	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	222888860	CSONXPIAPBYIGA-MRXNPFEDSA-N	496.427	2.421	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	224589278	NGBRASRYARJJLI-JOCHJYFZSA-N	457.596	2.236	0	40	JEAB	
COC(=O)c1cc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)ccc1Cl	224903534	JZNHPNKYFJQZBC-UHFFFAOYSA-N	458.945	2.128	0	40	JEAB	
CSCC[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21)n1c(O)nc2ccccc2c1=O	524731503	AEQBECZXKVBLNW-GJJHYRHESA-N	470.595	2.256	0	40	JEAB	biogenic
Cc1cnn(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)c1	643559171	OYRBZXMGCBNAAP-FQEVSTJZSA-N	490.004	2.417	0	40	JEAB	
CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCN3CCOCC3)c2C1	643570966	OGASNBNPCKTZQF-UHFFFAOYSA-N	474.646	2.276	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccs1	635665	KWXNLBOOBGUVRB-XGHXRCDJSA-N	456.545	2.487	0	40	JEAB	
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCO)CC(=O)N32)cc(OC)c1OC	2149135	PAZHHDGETDJEQP-CYFREDJKSA-N	479.533	2.261	0	40	JEAB	biogenic
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCCCC1)OCCO3	6445183	CBCGIPGYZBYNEK-KKSFZXQISA-N	452.515	2.040	0	40	JEAB	
CCOc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(Br)cc2)c(=O)c3=O)cc1	8849561	YIVHDOMCQXLXHT-UHFFFAOYSA-N	486.326	2.357	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)Nc3ccccc3OC)C2)cc1	9134629	RMHGQZJNXKPODT-QGZVFWFLSA-N	475.567	2.250	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	9314935	GISYCEUMNXMAJD-JXMROGBWSA-N	496.589	2.227	0	40	JEAB	
CSCC[C@H](C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O	9540429	GDTFULWYVPQALX-OAQYLSRUSA-N	497.573	2.423	0	40	JEAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(CCCC(=O)NCCCOC)c(=O)c2ccccc21	9616597	XGSSGLFNAYIRFP-UHFFFAOYSA-N	496.564	2.134	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COCc1nc2ccccc2s1	9782754	QBEGUWKXLCBPHP-UHFFFAOYSA-N	477.564	2.481	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1	10443597	IBNRYBTZFVGZDT-UHFFFAOYSA-N	497.614	2.184	0	40	JEAB	
CC(=O)c1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C1=O)OCO2	12767420	GEKSAOFUXIUYGZ-DEOSSOPVSA-N	481.461	2.185	0	40	JEAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	12845306	MPGKHZNNUXVPCC-UHFFFAOYSA-N	461.559	2.391	0	40	JEAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13500573	RZNPVUHDFMZEEC-QFIPXVFZSA-N	470.574	2.276	0	40	JEAB	
COc1cc(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)ccc1OC(C)C	13671339	HEQVIIHNAXHQIS-UHFFFAOYSA-N	478.567	2.442	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C	14680075	AESGRTIWALCFEA-DEOSSOPVSA-N	499.474	2.492	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@H]1OC(=O)c2ccccc21	15989014	FUIIDGPJSFOGSC-HXUWFJFHSA-N	460.508	2.347	0	40	JEAB	
Cc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCc3ccccc32)c1	17135563	PWSKSXMMFFONJR-UHFFFAOYSA-N	474.546	2.225	0	40	JEAB	
COCCCn1c(SCC(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)nc2ccccc2c1=O	21398858	WNWKDBFAWPYZOL-UHFFFAOYSA-N	476.580	2.120	0	40	JEAB	
CCOC(=O)C1=C(Cn2cnc3c(cnn3-c3ccccc3)c2=O)NC(=O)N[C@H]1c1ccco1	23955808	NNQCICKQDQYQCT-IBGZPJMESA-N	460.450	2.047	0	40	JEAB	
Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)n(-c2ccccc2)n1	31643713	PXXOHESTYFWBHO-XMMPIXPASA-N	461.478	2.358	0	40	JEAB	
O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	31773220	VVXVXSYMRUYYSI-UHFFFAOYSA-N	458.565	2.199	0	40	JEAB	
CC(=O)NCCc1ccc(C(=O)COC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)s1	32837586	ARURCMSFDXNKMD-QGZVFWFLSA-N	482.555	2.145	0	40	JEAB	
CCCOc1c(Br)cc(C(=O)N2CCC[C@@H]([C@@H]3NC(=O)NC3=O)C2)cc1OC	40158538	VPNWNRKABXHYEP-ABAIWWIYSA-N	454.321	2.307	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	43746845	UJMGULCLGOXNDO-AEFFLSMTSA-N	459.543	2.034	0	40	JEAB	biogenic
O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)NC(=O)NC1CCCC1	97654841	XIARGTABOXKUBI-QGOAFFKASA-N	450.455	2.243	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(OC)ccc21	100825385	HPLRYSWSLPALGI-UZYVYHOESA-N	466.566	2.140	0	40	JEAB	
C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1cccnc1	101483312	SCEQACNZUBJXDW-JENIJYKNSA-N	476.574	2.127	0	40	JEAB	
CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	105287409	HNOGQQOTZAHPMK-PTRTWWQBSA-N	491.654	2.403	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c1	138895124	DAZASAAFVZPYSS-OAHLLOKOSA-N	457.870	2.218	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2c([C@@H](C(=O)O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)c[nH]c2c1	205693805	HCNSAQHEJBVFLS-FENDNCTDSA-N	478.505	2.378	0	40	JEAB	biogenic
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222434516	NOQXJZDBDASQAF-QGZVFWFLSA-N	457.552	2.083	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222506197	ZXEFHNRVCRGHFN-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222793382	AOHZHDRHWXJIOR-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223630712	REPADKXSIVLKAQ-KRWDZBQOSA-N	457.552	2.083	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2cc(OC)ccc2OC)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	245230053	KVLSWAOUJDUDDR-FBROZUCGSA-N	468.506	2.484	0	40	JEAB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(Cl)c2C)CC1=O	408650500	BBJKUMNSRMTGDL-CQSZACIVSA-N	489.912	2.341	0	40	JEAB	
Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc5c(c4)OCO5)C3=O)ccc21	409155868	RFLGEZLGZRBRAP-QGMBQPNBSA-N	466.475	2.281	0	40	JEAB	
O=C(CCc1ccccc1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1	2396176	CXSABDLTSHQCBH-NRFANRHFSA-N	476.386	2.124	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)Cc2ccc3c(c2)OCCO3)NC(=O)N[C@H]1c1cccs1	9315490	JQMSEHPOGIPWMO-FQEVSTJZSA-N	458.492	2.476	0	40	JEAB	
O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9540036	OOTRMPAADIEUHN-UHFFFAOYSA-N	491.953	2.376	0	40	JEAB	
COc1ccccc1C(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C	9670937	JWVLCIWNVOXFDS-OAQYLSRUSA-N	463.508	2.195	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c(OC)cc1Cl	11997541	DDMDHGFGKZNBFC-UHFFFAOYSA-N	460.917	2.225	0	40	JEAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)Nc1ccccc1	12524983	FVYPMKXSZOJHHR-IBGZPJMESA-N	474.583	2.349	0	40	JEAB	
C[C@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12555424	OWBAKZXZKRNVPC-INIZCTEOSA-N	461.540	2.308	0	40	JEAB	
CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)S(=O)(=O)NC=N4)CC2)cc1	13363259	FVMIZCIMKUBRTF-UHFFFAOYSA-N	476.580	2.240	0	40	JEAB	
O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F)NCc1ccco1	13503148	RRJWWHKITQUWHJ-UHFFFAOYSA-N	463.462	2.186	0	40	JEAB	
O=C(CCn1cnc2ccccc2c1=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1	14226530	WYTRNPHRSBLYLY-UHFFFAOYSA-N	450.524	2.243	0	40	JEAB	
CCOCCCN1C(=O)C(=O)N(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)C1=O	14240948	RPJLYBGOZFOQAQ-IBGZPJMESA-N	466.494	2.483	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1C	15488882	USPLZRMEAZDERF-AWEZNQCLSA-N	469.510	2.274	0	40	JEAB	
COCCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1	20733161	UXTTXRVFUSUJPU-RUZDIDTESA-N	480.565	2.253	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cccc(OCC(=O)OC)c3)c2c1	24949186	SWWYDRSWQGPWQY-UHFFFAOYSA-N	487.534	2.363	0	40	JEAB	
C[C@@H](C(=O)Nc1cccc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1)n1cccn1	31613595	MXCKHFBSEVRPCV-LMKMVOKYSA-N	472.505	2.415	0	40	JEAB	
Cc1cc(C(=O)OCC(=O)NCCOc2ccccc2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1	39996337	FGIKZQOPPINQOA-UHFFFAOYSA-N	485.562	2.153	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)Oc2ccccc21	44900079	CJMUHVHUBVBZBK-KRWDZBQOSA-N	494.576	2.110	0	40	JEAB	
O=C([C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1)N1CC(=O)N(CCc2ccccc2)C(=O)C1	57416654	QQPNXXPEMRWLQR-INIZCTEOSA-N	457.889	2.272	0	40	JEAB	
CC(C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)s2)C[C@@]12Cc1ccccc1C(=O)N2	57773912	WBVAVLFINDQZPH-QRWLVFNGSA-N	468.000	2.272	0	40	JEAB	
COC(=O)CN(CC(=O)OC)Cn1nc2n(-c3ccccc3C)c(=O)c3ccccc3n2c1=S	62621064	FATWHIDLCDJRAV-UHFFFAOYSA-N	481.534	2.083	0	40	JEAB	
Cc1ccccc1N1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(O)nc3n2)CC1	67262826	OKYROUBACZJURF-UHFFFAOYSA-N	458.478	2.245	0	40	JEAB	
COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(CC4CCOCC4)CC3)O2)c1	96036673	SLWREORTRAYPCD-JOCHJYFZSA-N	454.571	2.325	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)NC[C@@]23C=C[C@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c(C)c1	100041666	KVOUSIFQPOOOBU-UWHHFBIGSA-N	466.559	2.399	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(N[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2=O)c1	103292615	PSHGAOSNAMHHAL-GOSISDBHSA-N	491.566	2.487	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)c2ccccc2O1	222773381	MLWYMSMUKSVGRX-OAQYLSRUSA-N	474.535	2.126	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	224378735	RCRJTLHLSHHUQH-UHFFFAOYSA-N	481.596	2.177	0	40	JEAB	
CCCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)s1	225814550	ULMBBXRRLBMLPK-UHFFFAOYSA-N	458.587	2.322	0	40	JEAB	
CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1	226039885	OKGLVKOXDRKTGS-UHFFFAOYSA-N	459.597	2.184	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)n1	226082945	MGLNFBPKBLZKSD-CYBMUJFWSA-N	488.433	2.185	0	40	JEAB	
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1OCC(=O)O	229845128	KBBGPRDVHUWBLB-CYRRMYMUSA-N	457.479	2.017	0	40	JEAB	
Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CN2C(=O)COCC2=O)n1	257201873	AJLCJZAPESVWFE-MRXNPFEDSA-N	477.443	2.184	0	40	JEAB	
CCc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1	409028752	RKRKBIXWZROQLJ-UHFFFAOYSA-N	459.568	2.088	0	40	JEAB	
CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccs3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1	2332242083	DZBNQMMRRULQJZ-ZJOUEHCJSA-N	469.611	2.039	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)ncn1	2377313	PPYMPELJQZQIBQ-RMKNXTFCSA-N	459.509	2.405	0	40	JEAB	
Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1S(=O)(=O)N1CCOCC1	3283616	HHYQTYIUMYVQDO-SZVBFZGTSA-N	452.573	2.114	0	40	JEAB	
COc1cccc(-c2nnnn2[C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccc5ccccc5c4)CO[C@H]23)c1	4270644	IXQXKRIPACZOJY-MYDTUXCISA-N	493.545	2.188	0	40	JEAB	biogenic,in-vitro
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)[C@H]3Cc4cc(OC)c(OC)cc4CN3C2=S)c1	8770506	FDQKMQCKYRYXKL-QGZVFWFLSA-N	470.503	2.335	0	40	JEAB	
Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N1CCOCC1	8824773	YIBRCWXIVHBIGG-UHFFFAOYSA-N	458.536	2.300	0	40	JEAB	
CCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCOCC1	8965924	CTPZTPUITICSPA-KRWDZBQOSA-N	493.607	2.411	0	40	JEAB	
COc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1	9014936	NPJDRHWXNQVMAR-KRWDZBQOSA-N	489.532	2.437	0	40	JEAB	
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)c3c(c1)OCO3)n2CCOC	9115738	HBIWQKPWHNEUJN-UHFFFAOYSA-N	451.277	2.101	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2	9119646	RLWFTZZYRRWERH-UHFFFAOYSA-N	463.537	2.085	0	40	JEAB	
Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cs1	9255065	BCJOJLUYXKEKQY-UHFFFAOYSA-N	464.503	2.379	0	40	JEAB	
O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)Nc1ccc2c(c1)OCCO2	9306158	GTHNQEYBSIWSRE-KRWDZBQOSA-N	473.551	2.004	0	40	JEAB	
Cc1c(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(=O)oc2c(C)c(O)ccc12	9410657	LOPKVDVTXAULHE-QFIPXVFZSA-N	478.501	2.169	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCc4ccccc43)c2)C[C@H](C)O1	9438575	LMQMWRFAGYWRIS-IRXDYDNUSA-N	458.536	2.231	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9594103	BCIBKKWRXSTQDF-HYBUGGRVSA-N	469.563	2.060	0	40	JEAB	
O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	9661942	BPLCQVHYHNTNJR-UHFFFAOYSA-N	494.986	2.067	0	40	JEAB	
CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9662179	CJEBKPPMSLAQAN-QNGOZBTKSA-N	471.535	2.130	0	40	JEAB	
O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9873508	SJVNIPIHAYHHJX-UHFFFAOYSA-N	485.562	2.121	0	40	JEAB	
O=C(CCC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCO2	11155891	FSZIEDNUNUAQQI-UHFFFAOYSA-N	458.536	2.390	0	40	JEAB	
Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(NC(=O)C(F)(F)F)cc1	11904140	NHTGFUZIRFNJIR-UHFFFAOYSA-N	491.469	2.363	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)nnc1-c1ccccc1	12885198	BGINVBCZVQLEBX-FQEVSTJZSA-N	479.562	2.085	0	40	JEAB	
O=C(N[C@H]1CCSc2c(F)cccc21)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	14241653	VEZMVQUWBBRBNK-KSSFIOAISA-N	484.596	2.258	0	40	JEAB	
C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1	14246944	DUKDJIJCWRVBOU-HNNXBMFYSA-N	487.607	2.229	0	40	JEAB	
COc1cc(CNC(=O)CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc(OC)c1OC	15033084	ORIWVKWLSFLXPV-UHFFFAOYSA-N	457.575	2.373	0	40	JEAB	
O=C(OCCCC(=O)N1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	16050456	XAQLWIYFEVITOM-OAQYLSRUSA-N	450.491	2.076	0	40	JEAB	
COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1	16827110	SXHIWHRQHMIZCK-UEXGIBASSA-N	490.578	2.315	0	40	JEAB	
O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(CC(=O)N2CCOCC2)CC1	20745199	PCJRZCFVFFLYHV-AREMUKBSSA-N	492.576	2.349	0	40	JEAB	
Cc1ccc(C)c(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)c1	22829417	LGFJISKMPFTJOW-UHFFFAOYSA-N	458.628	2.252	0	40	JEAB	
CC(=O)Nc1cccc(-n2cnnc2SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)c1	23076610	BZMPXTZUBUCAHI-UHFFFAOYSA-N	479.609	2.354	0	40	JEAB	
CCN(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1	23865122	BHWYRUOEYWJTIG-OAQYLSRUSA-N	455.580	2.229	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)N1CCC[C@@H]1c1cccs1)c(=O)n2Cc1ccccc1	25406973	ABCVJLLVEHGXKA-LJQANCHMSA-N	493.589	2.480	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	26771991	VVGAANIDABCMEP-VQTJNVASSA-N	473.570	2.437	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCc2nc(-c3ccsc3)no2)cc1C	32835993	RNLSMTYVGSKEEB-DOTOQJQBSA-N	463.537	2.282	0	40	JEAB	
O=C(c1ccccc1Cl)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1	49581203	HMAGQWRDGXPYBA-MRXNPFEDSA-N	469.925	2.449	0	40	JEAB	
Cc1ccc(C2=NN(C(=O)CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)[C@H](c3ccco3)C2)cc1	95544172	MSUZBTVJLNNAKQ-IRLDBZIGSA-N	470.595	2.070	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@H]43)n2)c(OC)c1	101272581	OEAMWEWOQHOXKL-MSOLQXFVSA-N	452.402	2.386	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222428649	VCNSGTIBVMXDNP-FQEVSTJZSA-N	474.627	2.388	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223571948	KOZKHAMALAVYRX-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
Cc1ccccc1N(CCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	224475530	FRRQTTVYRAEMHR-UHFFFAOYSA-N	495.623	2.201	0	40	JEAB	
COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)C1	408614575	DTJJPVYFCGGFCL-QGZVFWFLSA-N	455.511	2.218	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c1	408654082	JKGUPKVANINBQR-CYBMUJFWSA-N	475.885	2.032	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@]1(O)COc1cc(F)ccc1F	585286761	ILJFZDBACWGKSI-UPVQGACJSA-N	466.500	2.312	0	40	JEAB	
OC1(CNC[C@@]2(O)CCN(c3ccnc4cccnc34)C2)CCN(c2ccc(F)cc2)CC1	1615111837	KVRXXICXNJCESX-VWLOTQADSA-N	451.546	2.331	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1cccs1	635339	LOLQCNHOCASSDY-MUMAZLPKSA-N	456.545	2.487	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(C)n2C2CC2)cc1S(=O)(=O)N1CCOCC1	8894052	VFBLWBBWIVAIKO-CQSZACIVSA-N	465.601	2.370	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)CC1	8901972	VYSLFGZJDUUEAN-UHFFFAOYSA-N	498.561	2.347	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NCCc1ccccn1	9120179	BWEHTAANLYOKNH-UHFFFAOYSA-N	480.590	2.207	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)NC[C@@H]1COc2ccccc2O1	9337548	SGBMTFRZDWUXFL-LJQANCHMSA-N	481.578	2.211	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c(=O)n(C)c1=O	9633357	JLSLGBMTODEDPA-UHFFFAOYSA-N	462.437	2.060	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1	9883124	INGGLDOXIZJSAX-UHFFFAOYSA-N	452.357	2.151	0	40	JEAB	
Cc1ccc(CC(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1C	12869923	LWQRRZHWASPBBW-UHFFFAOYSA-N	471.602	2.082	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21)C(=O)O	12889704	YNLIGDIBUQNPDZ-ROUUACIJSA-N	470.551	2.089	0	40	JEAB	biogenic
C[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)c1ccccc1	12890215	RQKSAKPEGYTDID-GFBHRSBTSA-N	453.564	2.390	0	40	JEAB	biogenic
COc1cccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)CC2=O)c1	12971468	HSETUYSXEFHPCJ-IBGZPJMESA-N	471.579	2.198	0	40	JEAB	
COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1	13016507	HDSPDCZNDWXHEW-NLFFAJNJSA-N	499.589	2.159	0	40	JEAB	
CCOc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)ccc1O	13027060	DOYHRJNWUFSZRW-UHFFFAOYSA-N	452.554	2.348	0	40	JEAB	
CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc([C@@H](C)O)cc3)cc2)CC1	13075580	IVCRMBNIQLWFEC-QZTJIDSGSA-N	489.594	2.250	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	13120911	LMHXUPRFUWUOEA-OAQYLSRUSA-N	477.652	2.403	0	40	JEAB	
C[C@H]1OC(C)(C)O[C@@H]1[C@@H]1CNc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2N1C(=O)c1cccnc1	13133214	FJTPXNZVTDBLEX-INWMFGNUSA-N	470.530	2.130	0	40	JEAB	
CCC[C@@H](C(=O)NC(C)(C)C)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13151003	YUKGAESRRRJZMP-MJGOQNOKSA-N	471.595	2.195	0	40	JEAB	
O=C(c1ccc(F)cc1F)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1	14076534	RQEURHQQQRLUDB-UHFFFAOYSA-N	495.523	2.489	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1nnc2ccc(C(F)(F)F)cn12	14678647	MPTZAFUHFZOUCB-FPYGCLRLSA-N	495.483	2.099	0	40	JEAB	
COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cc(=O)oc2cc(OC)ccc12	19420095	UJFDHUKIBRSRQD-SANMLTNESA-N	492.484	2.470	0	40	JEAB	
COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCN3CCOCC3)C2=S)cc1	19809766	XFNSJLLMEBBBBJ-NRFANRHFSA-N	486.569	2.497	0	40	JEAB	
CCN(c1cc(OC)c(OC)cc1C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(C)(=O)=O	22252294	DASUIUMXDRKYML-UHFFFAOYSA-N	494.522	2.315	0	40	JEAB	
CCOc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(C)cc1	22934743	UTYZTZVLZYQLNG-UHFFFAOYSA-N	488.654	2.343	0	40	JEAB	
CC(=O)c1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)oc1C	23540547	MGNPLIJJYPSKSO-UHFFFAOYSA-N	476.551	2.418	0	40	JEAB	
CC(C)C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1CN1CCOCC1	23989585	YSCVNMHPVKCSMT-QFIPXVFZSA-N	484.622	2.288	0	40	JEAB	
O=C([C@@H]1CCCO1)N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1	25764988	UVUGNOBOBJENQO-SFHVURJKSA-N	471.627	2.230	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)NCCNS(=O)(=O)c3cc(C)ccc3C)CC2)c(F)c1	32803144	CFOREXFCIKZEMH-UHFFFAOYSA-N	476.574	2.455	0	40	JEAB	
O=C(NCC1(c2ccccc2)CCC1)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1	32882377	UPAKYQPXHYUPFR-IBGZPJMESA-N	462.593	2.004	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CCc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)CC1	38487037	ZDAPRCXNVWSRDR-UHFFFAOYSA-N	465.489	2.416	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC4)[nH]c(=O)c32)cc1	38828419	HZVKIUIITNBPRM-INIZCTEOSA-N	453.499	2.392	0	40	JEAB	
CCOCCCNC(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	49400509	CJEDRRVCRZFSHO-UHFFFAOYSA-N	484.022	2.224	0	40	JEAB	
COc1cccc([C@@]2(C)NC(=O)N(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)C2=O)c1	89917226	UBPFITULYCNKKR-OAQYLSRUSA-N	452.496	2.071	0	40	JEAB	
NC(=O)NCCC[C@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O	95482646	GJYJIOCROWLPGM-ZDUSSCGKSA-N	455.334	2.133	0	40	JEAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1	222664059	CHLLUYHHAHPBJB-INIZCTEOSA-N	483.612	2.340	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCOCC1	222896345	AOCUEOCKBHYXCR-UHFFFAOYSA-N	458.587	2.320	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223999723	UKAPLHGCGFMPRB-QGZVFWFLSA-N	494.589	2.001	0	40	JEAB	
CCn1c(CCCC(=O)N2C[C@@H](O)[C@H](n3ccc4c(C(N)=O)ccnc43)C2)nc2ccccc21	257276571	NUIFEKDWLRTCGR-NHCUHLMSSA-N	460.538	2.272	0	40	JEAB	
Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c1C	408582785	XRIZMVQYOIEMQT-OAQYLSRUSA-N	494.592	2.122	0	40	JEAB	
O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	408614554	DPRMMEVSTFALIE-QGZVFWFLSA-N	470.957	2.394	0	40	JEAB	
CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2CCCN21	504379401	CLWQBSBRNHEKIC-JVDWHEDZSA-N	459.502	2.405	0	40	JEAB	biogenic
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1ccccc1F)C2	1549166636	HCMCJSQAORJOEI-QHCPKHFHSA-N	478.568	2.442	0	40	JEAB	
O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ccccn2)CC1	2689045	APGYWENGIMQFNZ-QZTJIDSGSA-N	492.026	2.378	0	40	JEAB	
COc1cc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3nnn[nH]3)c2)cc1Cl	3257427	YAGGUOJLWSWJKW-UHFFFAOYSA-N	452.880	2.232	0	40	JEAB	
COc1ccc(Cn2nnnc2SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1	9256085	LNTLUWLHLSXTIP-GOSISDBHSA-N	473.580	2.042	0	40	JEAB	
Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1	9576947	PNYIVFOYJYDUBG-OAQYLSRUSA-N	473.595	2.090	0	40	JEAB	
CSc1nc(C)c(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)s1	9596662	DWFNAMFHYWZEAP-UHFFFAOYSA-N	469.610	2.020	0	40	JEAB	
Cc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1S(=O)(=O)N(C)Cc1ccco1	12516534	IDXJNSGLTNKCGJ-UHFFFAOYSA-N	489.573	2.402	0	40	JEAB	
O=c1n(CCN2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2ccccn12	12847627	UPTNXWYWWGMZTI-UHFFFAOYSA-N	489.907	2.175	0	40	JEAB	
COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)ccc23)cc1	12870852	FGNWDDDDOFPCGX-IBGZPJMESA-N	497.504	2.174	0	40	JEAB	biogenic
O=C(CN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)CC1)NCc1ccccc1	14117773	JPDQJFJWBKYDMF-AREMUKBSSA-N	484.600	2.488	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccccc2)cc1	16890467	WULUWNQJEIUAMX-UHFFFAOYSA-N	467.551	2.381	0	40	JEAB	
Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	18700663	WBJPMMWTWPNVOS-HZPDHXFCSA-N	466.581	2.449	0	40	JEAB	
COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)cc2c1	19589831	GRSSDJASAWKTKA-JOCHJYFZSA-N	463.517	2.047	0	40	JEAB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccccc1	20491301	SBYSTYXGHLAAKY-UHFFFAOYSA-N	489.579	2.134	0	40	JEAB	
CCN(c1cc(OC)c(OC)cc1C(=O)N1CCN(c2ccccc2OC)CC1)S(C)(=O)=O	22252174	FULSJRFKKFKDJE-UHFFFAOYSA-N	477.583	2.461	0	40	JEAB	
CC(C)n1ncc2c(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc(-c3ccccc3)nc21	23046317	BVZHOXAJBCCPPW-KRWDZBQOSA-N	470.551	2.482	0	40	JEAB	
Cc1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)CC3	23134830	JQACQSQIIGCTOJ-KRWDZBQOSA-N	487.603	2.140	0	40	JEAB	
CCN(C(=O)COC(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)c1ccc(F)cc1	23820054	XEKBAQGUOPITOX-HSZRJFAPSA-N	457.458	2.198	0	40	JEAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1nc(-c2ccc(C)cc2)cs1	24145905	PGOQNZLNICBBMQ-INIZCTEOSA-N	467.638	2.362	0	40	JEAB	
COc1ccc(CCN2C(=O)C[C@@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1OC	25461447	QHOWGWZTDXCKAE-JOCHJYFZSA-N	465.550	2.399	0	40	JEAB	
C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	26908386	GGBTXSKBCSHLBX-PYZOSGAUSA-N	489.638	2.045	0	40	JEAB	
COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1	40033886	SJEUVYIQUBCZIZ-NRFANRHFSA-N	469.925	2.385	0	40	JEAB	
Cc1ccccc1-n1ncc(C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1C(F)(F)F	59308048	CJUKHADXUUEWNW-UHFFFAOYSA-N	463.460	2.106	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2nccnc21)Nc1ccc2c(c1)OCO2	64874406	NECUICHWLUIISH-UHFFFAOYSA-N	465.853	2.022	0	40	JEAB	
O=C(CCN1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1)N1CCN(c2ccccn2)CC1	69946435	UAQITSYGJCWKQK-DEOSSOPVSA-N	477.657	2.050	0	40	JEAB	
O=C(CN1CCN(CC(=O)Nc2ccccc2I)CC1)NCc1ccccc1	95947116	URTZKRCCYDLXHT-UHFFFAOYSA-N	492.361	2.164	0	40	JEAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	101174930	XGXXEIWXQFJSIG-XGURWNGZSA-N	499.614	2.450	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@@H]4C)nc(=O)c32)cc(OC)c1OC	139093468	STMZFLWETZXUJP-GXTWGEPZSA-N	471.514	2.239	0	40	JEAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)cc1	222661144	SMZNIIAFCGXGRM-QRWLVFNGSA-N	462.524	2.109	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222840014	LZZQZPZGMBGBOF-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223669259	OAOXVHABDSUXGP-GOSISDBHSA-N	478.590	2.300	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223801609	DVGGLNDDXAYTIW-INIZCTEOSA-N	482.553	2.131	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	225208828	JHHWFYAEESMXBU-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(N)=O)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1	229670863	LDDONVOZWGKZGG-HMRZGDFFSA-N	472.929	2.305	0	40	JEAB	
Cc1c(NC(=O)CN2CCN(Cc3ccccc3)C[C@H](Cc3cc(N(C)C)ncn3)C2)cnn1C	257310921	UHENMQLJUUAHJI-QFIPXVFZSA-N	476.629	2.200	0	40	JEAB	
CCn1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)c(C)n1	257331365	XSODCNVZWMNNKR-CVDCTZTESA-N	471.577	2.424	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)c1ccccc1	409162690	YMTIKRNMPGBRKF-INIZCTEOSA-N	489.575	2.391	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	631710	FKSSSKXNNNGWPQ-CNSVBDKNSA-N	450.516	2.425	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)/C=C/c2ccc(S(=O)(=O)N(CC)CC)cc2)c(=O)[nH]c1=O	3431173	FMABRDNVXJOKIZ-NTCAYCPXSA-N	491.614	2.016	0	40	JEAB	
CCSC(SCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	4204369	NFCGRENOZDIGBW-AKHDSKFASA-N	496.600	2.109	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12	8790780	XBLIIVRKXYZZPP-NARGUJOISA-N	467.909	2.168	0	40	JEAB	biogenic
O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)Nc1ccc2c(c1)OCCO2	9278132	SKLYDGLHSRVNSO-UHFFFAOYSA-N	452.858	2.100	0	40	JEAB	
O=C(CNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc2ncccc12	9547823	PENBRTQUYNQKNW-UHFFFAOYSA-N	452.536	2.390	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(F)ccc21	9726739	AHRGDECXSNQOPN-VZCXRCSSSA-N	451.501	2.006	0	40	JEAB	
CCCCN(C(=O)COC(=O)/C=C/c1nc2ccccc2o1)c1c(N)n(CCC)c(=O)[nH]c1=O	9818730	DGPPIPSYTFZAAG-ZHACJKMWSA-N	469.498	2.060	0	40	JEAB	
Cc1cccc2nc(CSc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)cc(=O)n12	9995185	OXLOSVCECACAQX-UHFFFAOYSA-N	472.548	2.457	0	40	JEAB	
CCC(CC)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC	11021487	QHHDDTQLMURSAF-UHFFFAOYSA-N	454.618	2.474	0	40	JEAB	
O=C(Nc1cccc(Br)c1)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	12751734	HQEXTOWHKGBARD-HNNXBMFYSA-N	473.370	2.167	0	40	JEAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	12824233	CSYHSJBRSURDIB-UHFFFAOYSA-N	479.503	2.215	0	40	JEAB	
CCCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c2ccccc21	12847934	NYMAEGRZGJXDAJ-UHFFFAOYSA-N	478.521	2.024	0	40	JEAB	
CCC[C@@H](c1nnnn1CC(=O)OCC)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13501051	HHDZHNIBBMFRFM-FQEVSTJZSA-N	470.574	2.420	0	40	JEAB	
CS(=O)(=O)NCCc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)s1	16707200	GEBUSOMWWPOHKR-ATVHPVEESA-N	497.595	2.445	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1	20037447	OWCXVILFRGFLJE-UHFFFAOYSA-N	495.970	2.336	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1ccco1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	20790772	WAGHCCVWQRKOEE-UHFFFAOYSA-N	497.957	2.409	0	40	JEAB	
NC(=O)CCc1nnc(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)n1C1CC1	28945100	DKQOFLIYZPAQGU-UHFFFAOYSA-N	456.572	2.000	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1C)c1ccc2c(c1)OCCO2	30865172	XJIMSOUFXOMIGS-UHFFFAOYSA-N	470.551	2.424	0	40	JEAB	
CCc1nn2c(=O)cc(COC(=O)CCc3nc4ccccc4c(=O)n3C3CC3)nc2s1	32776255	LHOHOBVDGNUALX-UHFFFAOYSA-N	451.508	2.434	0	40	JEAB	
COc1cc(OC)cc([C@H](NC(=O)c2cccc(N3CCCS3(=O)=O)c2)c2nccn2C)c1	32882306	FVORHJUHRQGVKH-NRFANRHFSA-N	470.551	2.497	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1	35681026	ZCGZTEYRGIINLS-UHFFFAOYSA-N	468.373	2.403	0	40	JEAB	
CCOCCN(C[C@@H](C)C(=O)OC)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	58326476	PBAFPSBZRHFMAX-OAHLLOKOSA-N	476.542	2.040	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](NCC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1	100215157	UBDZTINLFXBWPM-OAQYLSRUSA-N	465.554	2.408	0	40	JEAB	
CCOc1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@H](C(=O)OC)[C@H]3C(=O)OC)cc1	102112420	FGQXJJJYMWVDQQ-OALUTQOASA-N	450.451	2.052	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222936001	YBTVEEGVURPWJX-LJQANCHMSA-N	475.611	2.400	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@]3(C)[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]23)cc1	245229256	RZCQDIMGPYXRJS-SZMHODCUSA-N	486.571	2.393	0	40	JEAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1	408614732	GXXDWENXXXEFRM-IBGZPJMESA-N	450.539	2.130	0	40	JEAB	
Cc1ccc(CN(CC(=O)NCCCO)S(=O)(=O)c2ccc(Br)cc2)cc1	409093030	YQHKKZFPYROQEU-UHFFFAOYSA-N	455.374	2.447	0	40	JEAB	
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)n2)n1	409415212	XBHLQNASQHHHMR-UXGLMHHASA-N	462.598	2.467	0	40	JEAB	
Cc1nc(CN2CC[C@]3(CN(C(=O)[C@H]4[C@H]5COC[C@H]54)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1	585106453	KCGOUMGSDCESOC-YJBHNEINSA-N	469.611	2.466	0	40	JEAB	
CC(C)CC(=O)N[C@H](CC(N)=O)C(=O)N1CCC[C@H]1COc1ccc(Br)cc1	1598316275	NVBLEXMRDOKDNJ-DOTOQJQBSA-N	454.365	2.225	0	40	JEAB	
CCOC(=O)[C@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1cccc2ccccc12	2315050	KREYQEYDWMIWQD-HOCLYGCPSA-N	498.561	2.060	0	40	JEAB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	3358322	WRMRPUMGYRRLNX-UHFFFAOYSA-N	491.591	2.456	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	8789872	LSUKOPCXLLUUAX-PBWVOLNLSA-N	484.306	2.239	0	40	JEAB	biogenic
C[C@H]1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)c2ccccc2S1	9515986	DOVIKVXNECDHSU-WNSKOXEYSA-N	477.550	2.347	0	40	JEAB	
CCN(C(=O)COC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1)[C@H]1CCS(=O)(=O)C1	9544305	DNSZETUQWGVNNU-KRWDZBQOSA-N	480.539	2.071	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1Cc1ccccc1	9632717	HDVYAGVRXPQBAP-HSZRJFAPSA-N	463.559	2.474	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cc(F)ccc2F)CC3)cc1	9708490	HUEHPDHHIPBNMD-UHFFFAOYSA-N	488.534	2.175	0	40	JEAB	
COc1cccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)c1	9745099	OZKMUEDOYYDLJF-HXUWFJFHSA-N	473.595	2.370	0	40	JEAB	
NC(=O)C1CCN(C(=O)CCc2nnc3n(Cc4ccc(Cl)cc4)c(=O)c4ccccc4n23)CC1	9831456	YWIYINHOLCCUDW-UHFFFAOYSA-N	492.967	2.402	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)N[C@@H]1CCCC[C@H]1C	10150834	RIFNABSMROULLF-SPYBWZPUSA-N	456.536	2.087	0	40	JEAB	
COc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1	12635255	LURXDNDUIVXYEK-UHFFFAOYSA-N	498.521	2.102	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCCNC(=O)c2ccco2)NC(=O)N[C@@H]1c1ccc(C)o1	12782232	RVHNKGNWOYQPAJ-LJQANCHMSA-N	459.455	2.106	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)NC3CC(C)(C)NC(C)(C)C3)CC2)c(C)c1	12789951	ROIOZQNKSWBXBV-UHFFFAOYSA-N	464.676	2.344	0	40	JEAB	
O=C(Nc1nc2c(s1)CCCCC2)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	12829525	AIRIYWQKBOBYMX-CQSZACIVSA-N	469.610	2.130	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@H]1CCCN1CC	12891653	XLTBXLQAKGJNBH-MFEFFIJZSA-N	484.597	2.495	0	40	JEAB	biogenic
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1ccccc1I	12989345	KEBJWYXQJLNQDB-UHFFFAOYSA-N	461.259	2.302	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(C)Cc2nc(=O)c3ccccc3[nH]2)cc1	13063347	MUMISEXAHDGSTA-UHFFFAOYSA-N	457.556	2.024	0	40	JEAB	
CCC[C@H](C(=O)NC(C)(C)C)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13151000	YUKGAESRRRJZMP-PKOBYXMFSA-N	471.595	2.195	0	40	JEAB	
CCC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCO2	13503172	QHTCTFIWSUGYCH-UHFFFAOYSA-N	493.557	2.213	0	40	JEAB	
O=C([C@H]1CCCN(C(=O)[C@@H]2CS[C@@H]3c4ccccc4C(=O)N23)C1)N1CCN(c2ccccn2)CC1	13726494	NTONNWMYHAQULW-RKVCDUFXSA-N	491.617	2.239	0	40	JEAB	
C[C@H](NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cccc(S(N)(=O)=O)c1	14253030	JRBVQQWIUKRJCP-NSHDSACASA-N	478.621	2.231	0	40	JEAB	
COc1ccc2c(C)c(CCC(=O)N[C@H](CCSC)C(=O)N[C@@H](C)C(=O)O)c(=O)oc2c1C	15959487	OGRITVGLKTWOGX-WMLDXEAASA-N	478.567	2.178	0	40	JEAB	biogenic
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)c(C)c1	17114044	JTPBXTOVDIUCQN-UHFFFAOYSA-N	476.599	2.298	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)cc1	19727688	XHTCQKWHSAQMQZ-NRFANRHFSA-N	457.596	2.440	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1	20032991	IFHDUZLJRJEMOG-UHFFFAOYSA-N	481.640	2.263	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)OCO2	21730040	ZSBBVNIHBLBANJ-UHFFFAOYSA-N	459.451	2.035	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2nn(C)cc21	21730751	YZLLLVOKBPUBLN-UHFFFAOYSA-N	471.876	2.385	0	40	JEAB	
CC[C@@H](C)N(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1	22357613	WPHAFEBORAAMKN-MSOLQXFVSA-N	492.667	2.368	0	40	JEAB	
COc1ccc(C)cc1CN1CCN(CC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)CC1	22784579	XVLAOKLQIYONHE-OAQYLSRUSA-N	491.679	2.399	0	40	JEAB	
Cc1ccc(CN(c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)S(C)(=O)=O)cc1	22935161	ULSDUKJRRNGPBK-UHFFFAOYSA-N	458.628	2.329	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3)C(=O)O	43746868	SBBGGEJOEOUKLS-XMHCIUCPSA-N	472.538	2.479	0	40	JEAB	biogenic
C[C@@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1nnc(Cc2ccccc2)s1	71328983	UVJLRHFUJPTVHV-MRXNPFEDSA-N	451.556	2.383	0	40	JEAB	
O=C(NC[C@H](O)c1ccoc1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2	77101348	QIYIHQJHRPESGP-SFHVURJKSA-N	475.548	2.271	0	40	JEAB	
CC(C)[C@@H]1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@@H]32)n2c1nc1ccccc1c2=O	85762463	VHQZIMAMLQIPDR-VLGCMETKSA-N	487.560	2.097	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	222517402	LDHRSXAEZLRNBO-INIZCTEOSA-N	466.991	2.116	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCCSc2ncn[nH]2)cc1)c1ccccc1	222643244	XVHVEBBPINUDAR-HNNXBMFYSA-N	461.569	2.132	0	40	JEAB	
COc1ccc(-c2noc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1	223322691	KAKNIZLWMFXRFX-UHFFFAOYSA-N	490.538	2.042	0	40	JEAB	
COc1cccc(OCCNC(=O)CCCN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1	224718978	FUBQOHJCUYCTTF-UHFFFAOYSA-N	466.556	2.454	0	40	JEAB	
O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(C2CCC2)CC3=O)CC1	253406508	UQWZWCZTMFAINS-LIOVRKMKSA-N	494.636	2.145	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)cc1	408616231	XRWMFDNQZIEDIM-VGOFRKELSA-N	467.522	2.361	0	40	JEAB	
COC(=O)c1cccc(C(=O)N2C[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cnc5ccccc5c4)C3)C2)c1	514290134	UELGVOAHJGJMKK-BJKOFHAPSA-N	486.572	2.167	0	40	JEAB	biogenic,in-vitro
CCN(Cc1ccc(OC)cc1OC)C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1	642295043	QMDHRZBGLLFMTN-UHFFFAOYSA-N	480.539	2.444	0	40	JEAB	
Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)N(C)C)cc4)C3)n2)o1	1364585	ADOYZNXTCFFSDX-OAHLLOKOSA-N	480.568	2.457	0	40	JEAB	aggregator
CCn1c(=O)c(C(=O)CN(C)CC(=O)Nc2ccccc2SC)c(N)n(Cc2ccccc2)c1=O	2658337	YYEZLPAMERUEFM-UHFFFAOYSA-N	495.605	2.136	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)cc1	3415911	VDCSOZMQKPZBKB-NRFANRHFSA-N	462.524	2.251	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](CC)(c3ccccc3)C2=O)sc(C(=O)NC)c1C	8644412	BVLVNWSFCLNYKP-HSZRJFAPSA-N	486.550	2.389	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C1	9376359	VWHLYMQGAQSGHX-ZIAGYGMSSA-N	468.480	2.407	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)Nc1cc(OC)ccc1OC)c(=O)n2Cc1ccccc1	9466595	DYLUNLQCJRUJEG-UHFFFAOYSA-N	463.494	2.084	0	40	JEAB	
C[C@]1(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)CCS(=O)(=O)C1	9469568	XPYGATDWIWPFKZ-QFIPXVFZSA-N	486.575	2.449	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2CSC2=NCCS2)c(=O)n(C)c1=O	9556331	JEDVWIZDSBOWSG-UHFFFAOYSA-N	490.607	2.161	0	40	JEAB	
C[C@@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2Cl)C1	10386192	REFSOMWUBGGBPW-HIFRSBDPSA-N	496.395	2.417	0	40	JEAB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NCc2ccc(F)cc2)c1	12472641	JBMBFNUAGRBPAP-LBPRGKRZSA-N	471.514	2.324	0	40	JEAB	
Cc1cc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)no1	12522510	ZHDNYZLVBAZQBB-UHFFFAOYSA-N	463.560	2.045	0	40	JEAB	
CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12632583	VRWQJCYLQANJED-UHFFFAOYSA-N	476.574	2.187	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(S[C@H](C)C(=O)Nc3ccnn3C(C)C)nc2c1	12937695	MALSVSLQGFGMDQ-UONOGXRCSA-N	473.555	2.461	0	40	JEAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1	13014811	VCOLKHQCHNVHKI-MRXNPFEDSA-N	472.592	2.366	0	40	JEAB	
C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	13057333	CANRXKQFPLVDMC-MAUKXSAKSA-N	458.422	2.450	0	40	JEAB	
O=C([C@H](c1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCOCC1	13163980	AVTQNBQTHULJIN-ZVANETARSA-N	455.580	2.205	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1(CC(=O)NC2CC2)CCCCC1	13164033	UYJSSSOVYYSPSK-UHFFFAOYSA-N	479.599	2.274	0	40	JEAB	
Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12	13591180	MSIZOQLPPGWHLK-UGSOOPFHSA-N	486.908	2.320	0	40	JEAB	
Cc1occc1-c1nnc(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)n1C	14113006	UFNFYSFVRPWPAY-QFIPXVFZSA-N	468.539	2.450	0	40	JEAB	
Cc1ccc(CN2C[C@@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1	14165115	LOPFTSCCCBDZPX-SFHVURJKSA-N	475.542	2.142	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(OC)c(OC)c1	19817849	AREKPBUJTRAHPR-VXKWHMMOSA-N	484.528	2.371	0	40	JEAB	
CC(C)NS(=O)(=O)c1cccc(CNC(=O)[C@@H](NS(=O)(=O)c2cccs2)C(C)C)c1	23111623	LEMILWVZDAYILK-SFHVURJKSA-N	473.642	2.054	0	40	JEAB	
COCCNC(=O)CSc1nnc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)s1	23141861	NSXAEHKBOBNGSA-UHFFFAOYSA-N	479.672	2.258	0	40	JEAB	
CNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(S(=O)(=O)N2CCCC2)c1	32741623	RTXCKWRURJVDLG-OAHLLOKOSA-N	472.592	2.397	0	40	JEAB	
CCS(=O)(=O)NC1CCN(C(=O)c2ccc(C)c(S(=O)(=O)NCc3ccccc3)c2)CC1	32912035	JRXSVADIKGYUCN-UHFFFAOYSA-N	479.624	2.017	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(S(=O)(=O)NCCc2ccc(N3CCCCC3)cc2)c1	32932869	HWCHAOZEBNSUGW-UHFFFAOYSA-N	451.614	2.448	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)CC2)c(F)c1	35269346	SDIJIHALTCXKCZ-AREMUKBSSA-N	495.555	2.125	0	40	JEAB	
O=c1scc(-c2ccc3c(c2)OCCO3)n1CN1CCN(S(=O)(=O)N2CCCCCC2)CC1	48289290	WACDOVLNZKOKJX-UHFFFAOYSA-N	494.639	2.044	0	40	JEAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(=O)n(CC(=O)NCc4ccccc4)nc23)cc1	64580768	XOHMQKYLPJIXFW-UHFFFAOYSA-N	453.502	2.484	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)CC1	67219105	OUNBHNBFZWBQGT-UHFFFAOYSA-N	490.520	2.323	0	40	JEAB	
COc1cccc(CNC(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)c1OC	67301016	WOLBERQUTXPIIX-UHFFFAOYSA-N	455.486	2.226	0	40	JEAB	
CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1	204187287	RHWOBHBDPJEVSK-UHFFFAOYSA-N	468.948	2.324	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223530986	PWXLRZKYTJWOMA-HNNXBMFYSA-N	453.511	2.284	0	40	JEAB	
COc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCOCC2)S(C)(=O)=O)c1	223660126	ILFDYRLAEUSYCL-UHFFFAOYSA-N	475.611	2.390	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224129318	TUCXRXFXZMJNRC-IBGZPJMESA-N	457.552	2.165	0	40	JEAB	
C[C@H](Sc1ccccc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224431752	KBVYBMADFGUFIW-KRWDZBQOSA-N	450.582	2.383	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	225856300	YMJVPISVGTWPHO-UHFFFAOYSA-N	464.540	2.305	0	40	JEAB	
CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cc(S(=O)(=O)NC)ccc3C)ccc21	225866318	AIDBADXLSIQXGE-UHFFFAOYSA-N	464.569	2.493	0	40	JEAB	
CCN(CC(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1ccc(Br)cc1	226054422	MXYIEYFTKZAQGB-SFHVURJKSA-N	497.367	2.427	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc(Cl)c2C)CC1=O	408663451	YHMKAXNXJMAZKO-AWEZNQCLSA-N	459.886	2.332	0	40	JEAB	
O=C(C[C@@H]1OC[C@H]2CN(c3ncccc3C(=O)N3CCCC3)CC[C@@H]12)NCCC1CCOCC1	585109476	RZNWEKUMWCSLDZ-XPNTWCBSSA-N	470.614	2.482	0	40	JEAB	
CC(=O)N1CCCN(C)CCN(C(=O)CCN2CCN(c3ccccn3)CC2)Cc2ccccc21	643554648	XETYIWPIAJAISC-UHFFFAOYSA-N	478.641	2.311	0	40	JEAB	
COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O	2033588	SEBFKMXJBCUCAI-AKAGGGOCSA-N	482.441	2.363	0	40	JEAB	biogenic,in-man
COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O	2294203	FUKBHSSVWGUXPQ-HNNXBMFYSA-N	475.251	2.271	0	40	JEAB	
CC(C)[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O	2965440	WKKLXYJSYPCFFA-FQEVSTJZSA-N	499.618	2.041	0	40	JEAB	
NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1	3410860	CPOORNCZYHDUSO-UHFFFAOYSA-N	470.507	2.062	0	40	JEAB	
O=C(CSc1nnc2ccccn12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	8753651	UUMARXYFCXBORM-UHFFFAOYSA-N	471.608	2.233	0	40	JEAB	
CC(C)C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	8792076	LGOUYJGYXNFDLG-PMACEKPBSA-N	479.537	2.498	0	40	JEAB	biogenic
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1	9403220	PSAJTHJKTXLUTG-UHFFFAOYSA-N	497.287	2.478	0	40	JEAB	
Cc1cc(C)nc(SCCn2c(N3CCc4ccccc4C3)nc3c2c(=O)[nH]c(=O)n3C)n1	9518908	FZQXNBKROVXESW-UHFFFAOYSA-N	463.567	2.185	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)cc1	9578898	RFCIRMMMWCUYNY-UHFFFAOYSA-N	476.526	2.483	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)[C@H](C)O)cc1	9724188	BAQAXVUZRHPDON-HNAYVOBHSA-N	490.500	2.429	0	40	JEAB	
COc1ccc(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)cc1OC	12031403	BWKOOOZPWFFFQU-AWEZNQCLSA-N	457.501	2.056	0	40	JEAB	
CCc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1	12528135	MWFKRFUBMLLXJE-UHFFFAOYSA-N	459.568	2.355	0	40	JEAB	
CCC[C@@H](NC(=O)c1ccccc1)C(=O)O[C@H](CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12630657	YVRRGRHFOVEFJO-RTBURBONSA-N	461.540	2.193	0	40	JEAB	
CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)CN1C(=O)CCOc2ccccc21	12797395	YUMNONFWEGSDSW-UHFFFAOYSA-N	466.494	2.105	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12867695	PPMBNYKTOFCKID-ZHACJKMWSA-N	466.494	2.006	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](NC(=O)C3CCCCC3)C(C)C)CC2)cc1	12921876	NSLDLYADDLAMBG-NRFANRHFSA-N	465.616	2.249	0	40	JEAB	
CS(=O)(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)C1	13083678	HZUAKSGDEZGOSL-LLVKDONJSA-N	457.343	2.421	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1	14086795	BIBHGUKCQDCFEJ-NQIIRXRSSA-N	499.699	2.326	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	14129064	NBMXLWNWHYJKPY-SFHVURJKSA-N	487.578	2.177	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)CCNC1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1	16262318	YRROQYIITAYLSS-IBGZPJMESA-N	457.943	2.408	0	40	JEAB	
CN1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCC(N)=O)n32)C1	20358604	IKYATLFCNOKWFH-UHFFFAOYSA-N	460.972	2.314	0	40	JEAB	
Cc1ccc(Cn2c(CN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	20518723	FGDNVECTQNDFFL-UHFFFAOYSA-N	472.593	2.108	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N1CCN(C)CC1	20573460	DUSBETSVXILJKT-RTNRFSENSA-N	458.628	2.340	0	40	JEAB	
COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1cc(Cl)ccc1F)C(=O)OC	20722276	QRHWXXIQOKSSMM-MAUKXSAKSA-N	452.870	2.354	0	40	JEAB	
COc1cc2c(cc1OC)-c1c(c(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn1-c1ccccc1)C2	20728080	JKTGKDFSHVZRKJ-OAHLLOKOSA-N	453.520	2.378	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1	22229424	BTXLAUXUNGDMTE-UHFFFAOYSA-N	472.350	2.269	0	40	JEAB	
C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1	23075709	MXDFZEPGAGMSQK-CYBMUJFWSA-N	463.560	2.448	0	40	JEAB	
Cc1ccc2[nH]c3c(=O)n(CC(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cnc3c2c1	23125581	IVWWBEAVHLMVCD-UHFFFAOYSA-N	459.506	2.259	0	40	JEAB	
O=C1N[C@@H](CCc2ccccc2)C(=O)N1CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	23846190	MVANQORATMTQCP-NRFANRHFSA-N	474.558	2.033	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)n2)cc1	23957054	KCVCSPWWCKULFG-UHFFFAOYSA-N	486.550	2.413	0	40	JEAB	
Cc1nc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2c(C)noc2C)sc1-c1nccn1C	32894978	CIAOJSWBHIVPGB-CYBMUJFWSA-N	450.546	2.249	0	40	JEAB	
Cc1ccc(CN2C[C@H](C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)CC2=O)cc1	32990795	ULNHHIBVQGGUSS-JOCHJYFZSA-N	469.607	2.493	0	40	JEAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2CCOC)CC1	57608452	LDSAMEOLHMEOOK-OAQYLSRUSA-N	468.558	2.142	0	40	JEAB	
CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C(N)=O)cc3)nc2)CC1	58342798	VCKJGMMLCVAFGV-UHFFFAOYSA-N	455.515	2.255	0	40	JEAB	
COCCNC(=O)[C@@H]1CCC[C@@H](NC(=O)c2c(-c3ccccc3)noc2C)CN(C)C(=O)C1	96113290	LWEDTMNKKNAZPO-RTBURBONSA-N	456.543	2.160	0	40	JEAB	biogenic,in-vitro
Cc1nn(CCC(=O)O)c(C)c1[C@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCSCC1	96117139	LMCMRFCIJRQPNQ-QGZVFWFLSA-N	451.574	2.307	0	40	JEAB	
CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(C4CCN(S(C)(=O)=O)CC4)CC3)C2=O)cc1	100211098	GYGXFDZYPBRHMN-JOCHJYFZSA-N	477.627	2.491	0	40	JEAB	
COC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1	217492175	HWHHFIBZYCHCKS-AWEZNQCLSA-N	452.529	2.370	0	40	JEAB	
COCCCNS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)O)c1	217601859	SYZSZJMFRKOKNZ-UHFFFAOYSA-N	452.529	2.371	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222709119	SMETWZVXDKGHIL-LBPRGKRZSA-N	484.361	2.301	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)s1	225632469	AFTFCGYVHNFVIR-LBPRGKRZSA-N	458.587	2.213	0	40	JEAB	
CNC(=O)Cc1nc2ccccc2n1CC(=O)N1CCO[C@H](c2cccc(Nc3cc(C)n[nH]3)n2)C1	257247452	IZCIROGEYNTKMV-FQEVSTJZSA-N	488.552	2.095	0	40	JEAB	
C[C@]1(O)CN(C(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)CC[C@@H]1n1cnc2c(N)ncnc21	257253734	KABDFICMNLFXMA-DJJJIMSYSA-N	460.420	2.142	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)cc1	408598190	XSWFDVWYSVCBMY-UHFFFAOYSA-N	468.915	2.165	0	40	JEAB	
COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(C)(=O)=O	408627358	ZNKJLNOALMWRQW-UHFFFAOYSA-N	468.535	2.425	0	40	JEAB	
Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O	409125220	JLAIMFBAIRZTMI-UHFFFAOYSA-N	459.977	2.449	0	40	JEAB	
Cc1c(CCC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@H](C)NC(=O)C2)cnn1C	643558897	GXNGDAQJPHUCLF-INIZCTEOSA-N	490.004	2.250	0	40	JEAB	
COCCCn1c(C)cc(=O)c([C@@H](CC(=O)OC)c2ccc(OC)c(OCC(=O)OC)c2)c1O	1547211200	ZAHQPIKGZCQQLF-KRWDZBQOSA-N	477.510	2.154	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1	8704483	FHWZMILWQARRGW-UHFFFAOYSA-N	451.512	2.320	0	40	JEAB	
COCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1	8816484	PIJFGAAQDSLCKM-MRXNPFEDSA-N	461.540	2.002	0	40	JEAB	
O=C(COc1ccc2c(c1)CCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9172681	BEJLTMFMWYGOHZ-UHFFFAOYSA-N	472.563	2.249	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccc2)CC1	9469239	BAMAFOBMNTVCHR-UHFFFAOYSA-N	484.578	2.118	0	40	JEAB	
C[C@H](CSc1ncccn1)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	9518761	KRHDKKQWVDJHCM-HNNXBMFYSA-N	451.556	2.278	0	40	JEAB	
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9585871	ZQFVMSPQFJWZQD-KSFYIVLOSA-N	475.954	2.327	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC3CCCC3)CC2)c1	10263278	QNYQHBFNOUPDLY-INIZCTEOSA-N	450.557	2.280	0	40	JEAB	
CCOc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	10300330	ALPPZSPPIZVNLB-UHFFFAOYSA-N	489.594	2.322	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O)c1ccc(Cl)cc1	12548220	OMMIIVMDHGHCNG-QFIPXVFZSA-N	463.925	2.351	0	40	JEAB	
CCn1c(N)c(-c2csc(C)n2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)c1=O	12847572	QBWJOLIREVICGS-UHFFFAOYSA-N	464.345	2.445	0	40	JEAB	
CCN(CC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC)Cc1nc2ccccc2c(=O)[nH]1	13129434	PJRCLUAZCXVWAX-UHFFFAOYSA-N	472.523	2.327	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CCn1c(=O)oc2cc(Cl)ccc21	13164533	XVNXCLABAYLIHH-INIZCTEOSA-N	480.974	2.470	0	40	JEAB	
C[C@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	14672223	MZRRVTPGEMVIQO-FUHWJXTLSA-N	458.536	2.154	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2cccc3cccnc23)CC1	14815025	AHUPJLBNMUJDIB-UHFFFAOYSA-N	480.590	2.214	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(Br)s1	18548819	RRFAQKUCBKZKOW-UHFFFAOYSA-N	487.397	2.342	0	40	JEAB	
O=C(CSc1nnc(-c2ccc[nH]2)o1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	19357512	GQHJCWJQSIPXBO-UHFFFAOYSA-N	473.989	2.405	0	40	JEAB	
CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)cc1	21558766	AKFVCWBMZRMAIK-MHECFPHRSA-N	454.479	2.257	0	40	JEAB	
CCN1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1	22512942	QCNDIKTYRAQJNW-UHFFFAOYSA-N	458.422	2.155	0	40	JEAB	
NC(=O)c1ccc(NC(=O)COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)cc1	22807591	QTCOUVMSTMNJLT-UHFFFAOYSA-N	476.533	2.074	0	40	JEAB	
O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(CCN2CCCC2)CC1	23257896	IVVKBUCVLRAUQM-UHFFFAOYSA-N	484.666	2.481	0	40	JEAB	
O=C(Cn1nnc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	24092558	GVHYYKALFIPQDG-UHFFFAOYSA-N	484.582	2.081	0	40	JEAB	
COc1ccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1S(=O)(=O)NC(C)C	32830046	NNMGDMUZVHRRRR-UHFFFAOYSA-N	465.915	2.400	0	40	JEAB	
O=C(CSc1nnnn1-c1ccccc1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O	33680226	NEZIEBVNBNWWJA-LFIBNONCSA-N	467.536	2.002	0	40	JEAB	
CS(=O)(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1	36357122	YFYKRZYROMTCFX-HXUWFJFHSA-N	456.524	2.123	0	40	JEAB	
O=S(=O)(c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc1)N1CCOCC1	40160681	RAOAPFXYVOUTBA-UHFFFAOYSA-N	456.490	2.448	0	40	JEAB	
CC(=O)c1ccc(N2CCN(c3ncc4c(=O)n(-c5ccc6c(c5)OCO6)c(O)nc4n3)CC2)cc1	67262811	OZRMMRZTAFOUDX-UHFFFAOYSA-N	486.488	2.139	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N[C@@H]4CCOC(C)(C)C4)CC3)CC2=O)cc1	72406361	CFRBAOUDZZTQNI-RBUKOAKNSA-N	457.571	2.361	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)c1	203475846	CDHWMQJMCHLRSZ-NRFANRHFSA-N	487.622	2.449	0	40	JEAB	
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222884131	IWCUHAAWCGFCCJ-OAHLLOKOSA-N	475.542	2.302	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223475375	NFFRXENIHDCQQR-FQEVSTJZSA-N	491.610	2.066	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223624079	VKWFGCNBBGDIRC-GOSISDBHSA-N	478.590	2.300	0	40	JEAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224094516	LVKWKRGVNSRGGX-SFHVURJKSA-N	489.594	2.371	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224291035	NYAJHQGQAHQJHL-SFHVURJKSA-N	477.970	2.428	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)CC1	224469697	SZJHPSGNWNXXLE-OAHLLOKOSA-N	453.511	2.477	0	40	JEAB	
Cc1ccc(F)cc1NC(=O)CN1CCN(S(C)(=O)=O)C[C@@H](COCc2ccccc2)C1	257269669	MQWKTACITGLAHP-FQEVSTJZSA-N	463.575	2.483	0	40	JEAB	
O=C(c1ccc(Cl)cc1)N1CC[C@@H](O)[C@](O)(CN2CCN(Cc3ccc(F)cc3)CC2)C1	585284894	JAFPVLIDUYLBET-VWNXMTODSA-N	461.965	2.235	0	40	JEAB	
Cc1cc(C)cc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	3274349	QUEZXCQHAVDBTA-UHFFFAOYSA-N	460.552	2.439	0	40	JEAB	
CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCO2	8708533	MONCMIYCZDZKIB-BFUOFWGJSA-N	473.507	2.049	0	40	JEAB	
Cc1csc(CC(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)CC2)n1	8855711	GNVCACPKOISZOF-UHFFFAOYSA-N	488.591	2.050	0	40	JEAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc3ccccc3o2)CC1	9492679	XXAIQRQGHXZAPA-UHFFFAOYSA-N	484.578	2.458	0	40	JEAB	
Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1	9578516	SCWVTZOUOHYIOP-UHFFFAOYSA-N	451.512	2.432	0	40	JEAB	
CC(C)(C)NC(=O)NC(=O)CN(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	11338543	VISBKYAXAPHRSF-UHFFFAOYSA-N	496.612	2.488	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1OC	11758429	PEWWBGZDMCEURG-UHFFFAOYSA-N	451.458	2.097	0	40	JEAB	
O=C(/C=C/c1ccccc1)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OCCc1ccccc1	12137510	BARUNKXLPUGOQA-SGWGQVFISA-N	451.548	2.077	0	40	JEAB	
O=C(CSc1nncn1-c1ccccc1F)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12537122	WLRRPRJYDBYQBP-HXUWFJFHSA-N	483.525	2.009	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1	12662083	WHLBBTMEUIEZMC-SBUREZEXSA-N	454.479	2.231	0	40	JEAB	biogenic
O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	12766071	ZNHBBSVWIOFZCX-UHFFFAOYSA-N	453.480	2.032	0	40	JEAB	
C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1cc2ccccc2o1	12802366	PORFPXVWUJGWBE-QKFKETGDSA-N	459.466	2.053	0	40	JEAB	
CC(C)(C)Nc1nnc(SCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)s1	13012868	PZJMMCNIAFTFCT-INIZCTEOSA-N	477.612	2.351	0	40	JEAB	
CC(C)[C@@H](C(=O)NCc1ccco1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150981	IVPFGUSECMYAQB-UGKGYDQZSA-N	495.573	2.046	0	40	JEAB	
CC(C)N1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCC(=O)c2ccccc2)C1=O	13734835	LUBUNFCYNXJYTI-UHFFFAOYSA-N	459.524	2.376	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1	18146794	AETFAMNBCQFVQW-UHFFFAOYSA-N	451.932	2.274	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	22227619	TWZYTOMUYZTVRR-UHFFFAOYSA-N	468.597	2.399	0	40	JEAB	
CCCCN(C(=O)COC(=O)COc1c(C)cc(C)cc1C)c1c(N)n(CCC)c(=O)[nH]c1=O	23074669	MFZJMTLXNUKEDP-UHFFFAOYSA-N	474.558	2.209	0	40	JEAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC1)C2=O	23732249	MQHTWWLQYJOMNL-MHECFPHRSA-N	474.627	2.330	0	40	JEAB	
O=S(=O)(NNc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc(OC(F)(F)F)cc1	24102054	ZLZMFDFYDFKIDK-UHFFFAOYSA-N	480.490	2.460	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cccc(NC(N)=O)c3)c2c1	29150681	KOSMZJQTXRJHLQ-UHFFFAOYSA-N	457.512	2.302	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6C=C45)[C@@H]3C2=O)cc1	32598029	FOHYHWZBAUZCFV-MYDSHOOGSA-N	453.545	2.492	0	40	JEAB	
O=C(CCn1nnc2ccccc2c1=O)OCc1nc2ccccc2c(=O)n1Cc1ccco1	32858457	YDIKKQMHPHYBRD-UHFFFAOYSA-N	457.446	2.276	0	40	JEAB	
O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	32910408	PHKFXJHCBOPRFK-KRWDZBQOSA-N	485.846	2.031	0	40	JEAB	
Cc1ccc(N2C[C@@H](C(=O)Nc3cc(NC(=O)Cn4cccnc4=O)ccc3F)CC2=O)cc1F	32931696	CSPWTBSBKWZOON-HNNXBMFYSA-N	481.459	2.460	0	40	JEAB	
C[C@H](Sc1nncs1)C(=O)OCC(=O)NCC(=O)Nc1ccccc1Br	40138903	RJBMYSVXUJKJRU-VIFPVBQESA-N	459.347	2.079	0	40	JEAB	
COC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(=O)c1ccc(OC)cc1	46086932	VZMTXARGLFHIEE-QFIPXVFZSA-N	483.565	2.002	0	40	JEAB	
O=C(NCC(F)(F)F)c1nnn(-c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)n1	71004931	GXKNKKXQTBHCPF-GFCCVEGCSA-N	491.405	2.085	0	40	JEAB	
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1c2c(nn1CC(=O)NC[C@@H]1CCCO1)CSC2	97603974	GGMXDKIRLYAJRT-DRDHIDPGSA-N	456.524	2.306	0	40	JEAB	
O=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)C1=O	104247030	KKPVYXQWUJKHES-ILWKUFEGSA-N	475.236	2.280	0	40	JEAB	
CSc1ccc(S(=O)(=O)NCCOCc2ccccc2)cc1C(=O)N1CCOCC1	224323491	OPPQIWIXNFZFHW-UHFFFAOYSA-N	450.582	2.376	0	40	JEAB	
CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O	224579854	DXZYBOWTBNUPLV-HSZRJFAPSA-N	475.611	2.388	0	40	JEAB	
C[C@@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](C(=O)O)[C@@](C)(O)[C@@](C)(O)[C@]1(C)O	247750712	SINKDOOOXWHCEZ-FXXCCUJSSA-N	478.723	2.415	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1	408534506	SQICTPRVQJZRBC-UHFFFAOYSA-N	465.503	2.306	0	40	JEAB	
COc1ccc(Cn2nc3n(c(=O)c2=O)CCC32CCN(C(=O)c3ccsc3)CC2)cc1	585106524	KXPWQRDGPRCQMU-UHFFFAOYSA-N	452.536	2.101	0	40	JEAB	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1	2486888	NQVSCAVSZCTGMQ-QFIPXVFZSA-N	483.406	2.114	0	40	JEAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	3325261	VPNFENMNZSSBQW-HXUWFJFHSA-N	473.551	2.086	0	40	JEAB	
O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NC[C@H]1CCCO1	4388590	ZYBOLSPZLDPRHL-MRXNPFEDSA-N	474.974	2.379	0	40	JEAB	
CCc1nnc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2C)s1	4411651	ZYPPEAYPSITWMQ-UHFFFAOYSA-N	493.640	2.411	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1NC(C)=O	9126184	WUNMIRJUQSLYKX-UHFFFAOYSA-N	453.542	2.239	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)NCCc2ccccn2)C(C)C)c1	9128524	AOTIBSKKXZHYRO-OAQYLSRUSA-N	460.600	2.225	0	40	JEAB	
CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2c1	9284976	WNXBANXHFJXFSW-LBPRGKRZSA-N	473.532	2.463	0	40	JEAB	
O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1OC(F)F	9403014	XAONLHGHJFWQRZ-UHFFFAOYSA-N	498.504	2.423	0	40	JEAB	
COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1	9578555	VUHUZYXREUCYDQ-UHFFFAOYSA-N	454.556	2.210	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3COc4ccccc4O3)CC2)cc1	9666057	HHESLRGMEXPHCT-IBGZPJMESA-N	488.562	2.220	0	40	JEAB	
COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9803615	XMSLPVXURSAGMH-UHFFFAOYSA-N	487.925	2.241	0	40	JEAB	
COc1ccc(CNC(=O)CSC(Nc2ccc(OC)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	9974062	UZVDSSKUSPAVBM-UHFFFAOYSA-N	498.561	2.427	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccs2)S(=O)(=O)c2ccc(C)cc2)CC1	12374390	GMJYRPJOIIMPDR-NRFANRHFSA-N	477.608	2.057	0	40	JEAB	
CCN(CC)C(=O)CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1	12397346	JNOLZYKREVBARE-UHFFFAOYSA-N	476.574	2.253	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)N(C)[C@@H]1CCc3ccccc31)c(=O)n2Cc1ccccc1	12573206	FTKSPUBESKTYCB-JOCHJYFZSA-N	487.560	2.200	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COC(=O)c1cnn2cccnc12	12796638	HVXUEGGLXLXKSW-UHFFFAOYSA-N	487.538	2.098	0	40	JEAB	
CC[C@H](C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccc(OC)cc1)C1CCCC1	13502989	CBSDHPSXHLGUSI-OAQYLSRUSA-N	477.583	2.433	0	40	JEAB	
O=C(CCn1c(=O)c2sccc2n(CC(=O)NC2CCCC2)c1=O)Nc1ccc(F)cc1	13593301	NPDSWVUOZLYSKR-UHFFFAOYSA-N	458.515	2.451	0	40	JEAB	
COc1cccc(-c2noc(COC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCCO4)n2)c1	14184828	JBMDPQCTQRLIFI-UHFFFAOYSA-N	489.506	2.318	0	40	JEAB	
CCNC(=O)NC(=O)CNc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F	15321846	AKYQMPPJMSJWGI-UHFFFAOYSA-N	480.509	2.450	0	40	JEAB	
Cc1ccc(Nc2nc(N)nc(COC(=O)c3cc([N+](=O)[O-])ccc3Sc3nnnn3C)n2)cc1	16722930	VRAYOXPHRRDXDT-UHFFFAOYSA-N	494.497	2.446	0	40	JEAB	
COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(OC)c1OC	20050710	INEIBFVKLVIXLY-UHFFFAOYSA-N	454.570	2.491	0	40	JEAB	
COc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCOCC3)c(=O)[nH]c2cc1OC	20080796	ZTKPSZQUDZOOTA-JOCHJYFZSA-N	480.500	2.141	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)N1CCN(CCOc2ccccc2)CC1	22792594	DUHLASARDCKTOE-FQEVSTJZSA-N	474.627	2.269	0	40	JEAB	
O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)[C@H]1CC(=O)N(CCc2ccccc2)C1	58341874	RICYCZACIJOZQG-FQEVSTJZSA-N	468.985	2.196	0	40	JEAB	
COc1ccc(CN2CCC[C@]3(C(=O)N4CCOCC4)CN(Cc4cnn(C)c4)C[C@@H]3C2)cc1	96056194	FRTLZAYVFSQDID-OZXSUGGESA-N	467.614	2.002	0	40	JEAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCSc2nc(C)n[nH]2)c(Cl)c1	222841752	HILJCHUSJQMRON-UHFFFAOYSA-N	461.997	2.132	0	40	JEAB	
COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c1	222916162	AUYRQXCCCNURTH-KRWDZBQOSA-N	461.584	2.272	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223132310	QYFVGUCTIGWYCJ-GOSISDBHSA-N	495.985	2.388	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1	224215045	JIRLEZOKHVIXIW-UHFFFAOYSA-N	453.520	2.246	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCOCC1	225132561	JSJSNJBSFDAVTJ-UHFFFAOYSA-N	460.537	2.487	0	40	JEAB	
COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)cc1	409174606	VMFKYWSOTAZQSH-UHFFFAOYSA-N	455.540	2.422	0	40	JEAB	
O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2cscn2)CCO1)N1CCOCC1	585287448	XBANUYSYWHPLKT-NRFANRHFSA-N	465.959	2.336	0	40	JEAB	
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN(C)C)CC(=O)N1	643556056	DTAJTUDSEWPZNM-GOSISDBHSA-N	467.010	2.164	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(S(=O)(=O)c1cccnc1)CC2	1549168412	WGCUQYHJHJELBA-OAQYLSRUSA-N	470.595	2.341	0	40	JEAB	
Cc1nnc(-c2ccc(OCCOCCOCCOCCNC(=O)OC(C)(C)C)cc2)nn1	1857791865	KFLIPLCSHYXBRJ-UHFFFAOYSA-N	463.535	2.195	0	40	JEAB	
CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)c1ccc(C(C)(C)C)cc1)OC[C@H]2n1ccc(O)nc1=O	2037977838	OEVWIMUZMZQSDW-IZBJGVDFSA-N	457.527	2.136	0	40	JEAB	
O=C(COC(=O)CCC(=O)N1CCOCC1)Nc1ccc(Br)cc1Br	3277386	RIHQOCJCMBICDV-UHFFFAOYSA-N	478.137	2.332	0	40	JEAB	
CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NC(=S)NC4CCCCC4)CO[C@H]23)nn1	5399794	KUEOUMBASRMVQZ-MYDTUXCISA-N	470.643	2.414	0	40	JEAB	biogenic,in-vitro
Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	8790879	DQMBDTVVPLOFOQ-KKSJDHSTSA-N	461.518	2.131	0	40	JEAB	biogenic
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC(=O)Nc3cccc(OC)c3)C2)cc1	9184526	QOGPQYHZUHGMIY-QGZVFWFLSA-N	475.567	2.250	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1cc(Cl)ccc1-n1cncn1	9245051	GAGWVNBEZCHQDX-NRFANRHFSA-N	452.858	2.089	0	40	JEAB	
CCCCN(C(=O)CSc1nc(-c2cccs2)n[nH]1)c1c(N)n(CCC)c(=O)[nH]c1=O	9283983	VRJSMSBLZUNDOR-UHFFFAOYSA-N	463.589	2.301	0	40	JEAB	
Cc1ccccc1NC(=O)Cc1nc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cs1	9439630	HMAXFSSAVDEEGA-UHFFFAOYSA-N	458.931	2.082	0	40	JEAB	
Cc1ccc(NC(=O)c2cccc(CN3CCCC3=O)c2)cc1S(=O)(=O)N1CCOCC1	9535005	PBUROPMVJMDWLZ-UHFFFAOYSA-N	457.552	2.391	0	40	JEAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)C2=O	9549444	LJRIUUIZRNLHBO-OYLFLEFRSA-N	470.526	2.093	0	40	JEAB	
CC[C@H]1c2ccsc2CCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9596549	QKHBVIHMOKWZQX-SFHVURJKSA-N	456.611	2.467	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2SCC(=O)NCc2ccco2)cc1	9690855	IFHFANCANSGNKU-UHFFFAOYSA-N	473.576	2.308	0	40	JEAB	
NS(=O)(=O)c1ccc(CCn2c(S[C@H]3CCCCNC3=O)nc3ccccc3c2=O)cc1	9953575	FBLHJNQQONOEMX-IBGZPJMESA-N	472.592	2.047	0	40	JEAB	
COc1cccc(NC(=O)[C@@H](C)Sc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1	11457287	BNNIVAGDLXSZIE-GFCCVEGCSA-N	457.556	2.453	0	40	JEAB	
Cc1cccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)c1	11964206	WBPPMYNVPUMQPS-UHFFFAOYSA-N	451.552	2.477	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)CC1	12668083	JLMLNYVATNGBFK-RTBURBONSA-N	489.569	2.312	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1	13031751	KVVHVSFRDYBNEZ-UHFFFAOYSA-N	467.599	2.407	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccnn3C(C)C)CC2)cc1	13063389	FVKALVJZDISNNA-INIZCTEOSA-N	478.571	2.444	0	40	JEAB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1	22788522	UHHVNTGGDMSDQU-FQEVSTJZSA-N	453.539	2.221	0	40	JEAB	
CSc1nc2nc(C)c(CCC(=O)NCCN3CCN(c4ccccc4)CC3)c(C)n2n1	23194177	XDDWHDAWPNMRPY-UHFFFAOYSA-N	453.616	2.334	0	40	JEAB	
COc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)n2)c(OC)c1	23956636	XGPPWGKABRFPET-JOCHJYFZSA-N	452.423	2.450	0	40	JEAB	
COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1	35306743	QQIZBKIGUCAQFV-UHFFFAOYSA-N	457.596	2.197	0	40	JEAB	
C[C@@H](C(=O)N1c2ccccc2C[C@H]1C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	35361560	MAAKICWQQATWGN-MSOLQXFVSA-N	471.579	2.130	0	40	JEAB	
COc1cccc(CNC(=O)CSc2ncc(S(=O)(=O)c3cccs3)c(N)n2)c1OC	48990888	QZQLTUWLATWKFE-UHFFFAOYSA-N	480.593	2.379	0	40	JEAB	
O=c1nc2n(c(O)c1C(c1ccc(O)cc1)c1c(O)n3c(nc1=O)SCCC3)CCCS2	102499202	LKGHRYLQKXWUNU-UHFFFAOYSA-N	472.548	2.089	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	103126057	AHDXEQMYWULUIH-PMACEKPBSA-N	490.578	2.152	0	40	JEAB	
CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)ccc1OC	223599045	RUJDDFIHQYLZCR-UHFFFAOYSA-N	490.538	2.333	0	40	JEAB	
CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)ccc2Cl)CC1	225059179	DNJIVGAIGUSBBQ-UHFFFAOYSA-N	480.999	2.442	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225209566	NZYCPQUJGDXCTL-GOSISDBHSA-N	489.594	2.167	0	40	JEAB	
CCCn1cc(CN2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cn1	257205149	AXWHMXPYBKWHGX-VWLOTQADSA-N	473.593	2.246	0	40	JEAB	
COc1cccc(O[C@H]2CCN(C(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)CC[C@@H]2O)c1	257274202	NJZAXMFYEOXXOZ-PMACEKPBSA-N	457.918	2.433	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)cc1Br	408658482	KYNDUTVUPFJTBP-BIPCEHGGSA-N	461.312	2.355	0	40	JEAB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1ccc(F)cc1	408664266	ZEBNQQLFWBEEEO-ZDUSSCGKSA-N	478.274	2.263	0	40	JEAB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc(Br)cc1Cl	408671470	YESKOAWGSMCZQO-QEWLZKHVSA-N	467.703	2.391	0	40	JEAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(N4CCOCC4)o3)c2=O)=N1	409030999	GERQXXOKDVSBGB-JXTFVVQCSA-N	479.558	2.228	0	40	JEAB	
Cn1c(O)c(C(c2cccc(Cl)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	409094462	FLNWGGINNWCRED-UHFFFAOYSA-N	466.972	2.465	0	40	JEAB	
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)N(CC(C)C)C2=O	585286196	OQWCYBXTGSLOLH-VXNXHJTFSA-N	495.624	2.056	0	40	JEAB	
COc1ccc2c(c1)OC[C@@H](C(=O)N(C)CCN(C)C(=O)[C@H]1COc3cc(OC)ccc3C1)C2	622609406	NXJCFFURJLEJPK-BGYRXZFFSA-N	468.550	2.423	0	40	JEAB	
CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCCC2)s1	3358088	YLWIRZISSASRHP-UHFFFAOYSA-N	465.601	2.364	0	40	JEAB	
CCc1nnc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2CC)s1	6088670	WUNNCUNNNNNWAL-UHFFFAOYSA-N	467.602	2.481	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1F	6905076	HIZNINABCPJAHL-SFHVURJKSA-N	489.504	2.253	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1	8750739	LNASZJGSTQATJO-UHFFFAOYSA-N	468.535	2.196	0	40	JEAB	
O=C(Cc1ccc2c(c1)CCC2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9467825	CPGLEJDATJACGG-UHFFFAOYSA-N	485.606	2.214	0	40	JEAB	
CCOC(=O)C1=C(CSc2nnc([C@H]3COc4ccccc4O3)n2N)NC(=O)N[C@@H]1c1ccco1	9669689	JXCRPOKVIHFKAL-SJLPKXTDSA-N	498.521	2.061	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@@H]1c1ccccc1	9683170	NHJOUWUQWRRJAF-IIBYNOLFSA-N	455.511	2.192	0	40	JEAB	
CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O	10213459	JSTRYEHIYFATFX-IRLDBZIGSA-N	450.491	2.167	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCCC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)n(C)c1=O	12507049	AHOXLFVBWNULBP-OAHLLOKOSA-N	452.540	2.187	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)n2CC	12520540	DBVTYNPDUIWLSO-UHFFFAOYSA-N	484.481	2.060	0	40	JEAB	
CSCC[C@H](NC(=O)c1ccccc1)C(=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1	12527987	WZCRIXHXOZJYDM-QFIPXVFZSA-N	484.622	2.472	0	40	JEAB	
COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	12790441	XDLXUJXTQIVKDO-FQEVSTJZSA-N	480.590	2.493	0	40	JEAB	
CC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1	13502824	YDFYDBFABPQDLH-FPOVZHCZSA-N	477.558	2.211	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1OC	13856691	XCCHDTXHMXJXEC-OAHLLOKOSA-N	460.870	2.277	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H](C)N(C)CCOc2ccccc2F)cc1S(=O)(=O)N1CCOCC1	15046937	SYYCCQCEXVSLLX-GOSISDBHSA-N	479.574	2.493	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5C)CC4)ncnc32)cc1	15884190	YRLWKKPRDQMXLD-UHFFFAOYSA-N	479.566	2.347	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc(NC(=O)CC#N)cc2)NC(=O)N[C@H]1c1ccco1	18347886	FGVUVXOSKIHTEG-IBGZPJMESA-N	452.423	2.160	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)CC1	22246939	HSLWTUWCMHTHQS-HXUWFJFHSA-N	489.594	2.194	0	40	JEAB	
CN1CCN(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1	22933861	JTBGYNKDPOZHPI-UHFFFAOYSA-N	457.040	2.272	0	40	JEAB	
CCc1ccc(C(=O)Nc2ccc(Cl)c(C(N)=O)c2)cc1S(=O)(=O)N1CCOCC1	23113623	FAJPQMPAEAQZAK-UHFFFAOYSA-N	451.932	2.275	0	40	JEAB	
O=C(CSc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1)N1CCNC1=O	23909202	POSCHAYSLLVPBX-UHFFFAOYSA-N	499.618	2.101	0	40	JEAB	
Cc1ccc(NC(=O)C2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)CC2)nc1	40145913	HCOSHBJEQXOXPI-UHFFFAOYSA-N	490.557	2.041	0	40	JEAB	
COc1ccc(CCNC(=O)CSc2ncnc3nc(N4CCOCC4)sc23)cc1OC	67219700	BSZDVVSPWPKHEV-UHFFFAOYSA-N	475.596	2.391	0	40	JEAB	
CC(=O)Nc1ccc(OC[C@@H](O)CN(CCCO)S(=O)(=O)c2ccc(Cl)cc2)cc1	95117095	MGEOVIZEKFOQDO-SFHVURJKSA-N	456.948	2.111	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)CCCCCNC(N)=O)C2=O)cc(OC)c1OC	97997212	YEFVLQXBYUZSMJ-GHRIWEEISA-N	494.570	2.094	0	40	JEAB	
CCOc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@H]12	101409072	NOPICRHNQQHTLG-IIDMSEBBSA-N	466.471	2.261	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	224023950	BMUJGKHXWMQXDY-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
CCN(c1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(C)(=O)=O	224312334	IPUPEBLIVFTAOP-UHFFFAOYSA-N	495.623	2.066	0	40	JEAB	
CCOC(=O)COc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1	225938486	ZGLSPGLIIPJDRE-QRQCRPRQSA-N	460.508	2.184	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)C3CCOCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	257228799	FVGJKBZAKHORRX-SIVATIIPSA-N	460.615	2.067	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)c4nc5ccccc5nc4C3=O)cc2)CC1	408975081	JTNASCLTZSANJN-UHFFFAOYSA-N	459.462	2.345	0	40	JEAB	
CC(C)[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)N1CCN([C@H](C)C(=O)NC2CCCC2)CC1	505361274	DUOFJBWDVYMCQM-XMSQKQJNSA-N	475.609	2.241	0	40	JEAB	
Cc1c(C(=O)Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)sc2nc3n(c(=O)c12)CCC3	516540356	RAZGIRPDIUBKTR-UHFFFAOYSA-N	465.579	2.281	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O	2646972	UXSDNBORGHNQJZ-HSZRJFAPSA-N	470.551	2.267	0	40	JEAB	
O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3344970	NQUQGTXJAYTXAH-UHFFFAOYSA-N	487.578	2.334	0	40	JEAB	
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCc3nc(N)nc(N(C)C)n3)cc2)cc1	8746729	IWGAIXOKKKHYIU-UHFFFAOYSA-N	472.527	2.076	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1	8881088	SYNNQRXSNLYDKM-AWEZNQCLSA-N	481.958	2.387	0	40	JEAB	
COc1ccc(-n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2OC)cc1	9130889	DKHRRUHARAVHLT-OAHLLOKOSA-N	488.591	2.347	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1	9628402	ZMTAWRPXVZTNSM-GOSISDBHSA-N	494.610	2.129	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1	9716901	YBTUMRKWWPWWRV-UHFFFAOYSA-N	453.528	2.030	0	40	JEAB	
COc1ccc(-n2c(SCC(=O)c3c(N)n(C4CC4)c(=O)[nH]c3=O)nnc2-c2ccncc2)cc1	9908625	MZQALTMIJNWNEI-UHFFFAOYSA-N	491.533	2.080	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc(C)c(C)c3C(N)=O)cc2)CC1	10165922	CIILFUDUXRRIBH-UHFFFAOYSA-N	494.595	2.179	0	40	JEAB	
CCn1nnc2cc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)ccc21	10856693	WYWOMJRDFOCNLY-CQSZACIVSA-N	459.528	2.322	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2[C@@H](C)COC)c1	11478311	GSRXNHICSYVIJH-AWEZNQCLSA-N	455.606	2.021	0	40	JEAB	
O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1	12690667	JAISYAFFZVCRMT-HSZRJFAPSA-N	478.549	2.441	0	40	JEAB	
C[C@@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C[C@@H]2CCCO2)C1	12713581	MBAZTGAUPXLYDG-ULYRPOKDSA-N	466.542	2.286	0	40	JEAB	
COc1ccc(-n2c(=O)c(CCC(=O)O[C@@H](C)C(=O)N3CCOCC3)nc3ccccc32)cc1	12796361	NRXGISSQORRYAL-KRWDZBQOSA-N	465.506	2.117	0	40	JEAB	
COc1cc(/C=C/C(=O)N2CCC[C@H](C(N)=O)C2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	13099008	LNRMOCMDJLJFRR-YXBWYFRISA-N	499.589	2.192	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)c1	14019413	MRRZAPUEHOBVFE-BXKMTCNYSA-N	490.626	2.290	0	40	JEAB	
CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21	17316062	JUOFUBCKSDDMNX-UHFFFAOYSA-N	474.473	2.373	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1	19062109	VECYVHIDYRRIFB-UHFFFAOYSA-N	450.900	2.480	0	40	JEAB	
C[C@@H]1CCc2c(sc3nc(CCC(=O)NCCc4ccc(S(N)(=O)=O)cc4)[nH]c(=O)c23)C1	21882453	DJZLSDVPDXELTP-CYBMUJFWSA-N	474.608	2.048	0	40	JEAB	
COc1cccc([C@@H](c2c(O)cc(C)n(Cc3cccnc3)c2=O)N2CCN(CCO)CC2)c1	22698058	QFHPKGVQLYEZNA-VWLOTQADSA-N	464.566	2.014	0	40	JEAB	
C[C@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)OCc1nc(N)nc(N(C)C)n1	23076094	WQOQVKSHLUQRDH-JTQLQIEISA-N	475.600	2.062	0	40	JEAB	
CCn1c(N2CCN(C(=O)c3ccccc3OC)CC2)nc2cc3c(cc2c1=O)OCCO3	28555727	GDSMNUDZGHBRFA-UHFFFAOYSA-N	450.495	2.159	0	40	JEAB	
CCc1nn2c(=O)cc(COC(=O)[C@H]([C@H](C)CC)N3C(=O)c4ccccc4C3=O)nc2s1	32776193	ALTNCTWALDYUBZ-XIKOKIGWSA-N	454.508	2.468	0	40	JEAB	
CCc1ccc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccc(CC)cc3)CC2)cc1	36086529	ZJBHWSMBNJYKPT-UHFFFAOYSA-N	465.641	2.096	0	40	JEAB	
O=C(NCCN1CCCC1)c1ccc(Cn2c(S)nc3cc4c(cc3c2=O)OCO4)cc1	36186921	SGQXUCVEMVMCHZ-UHFFFAOYSA-N	452.536	2.288	0	40	JEAB	
CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc3c(c1)OCCO3)CC(=O)N2	40390523	UIEAOWAYIHJOKQ-CABCVRRESA-N	453.499	2.375	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCCN3CCCC[C@H]3C)CC2)cc1	58440369	XCEVZYZSJHIDOT-LJQANCHMSA-N	480.631	2.144	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2sccc2S(=O)(=O)NC[C@H](O)c2ccccc2)C1	62613877	MTLXTLBQMOMNMT-JZXOWHBKSA-N	480.608	2.421	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	95545650	JHLGMFGCMBZSSD-IAGOWNOFSA-N	457.527	2.210	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)nc(C)n1	103035780	HBPDCKDYRKDXJX-HDICACEKSA-N	471.539	2.008	0	40	JEAB	
O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NC[C@H]([C@H]1CCOC1)N1CCOCC1	106748089	ULAWBBHOYCBZIX-KMDXXIMOSA-N	451.567	2.401	0	40	JEAB	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1	108520957	GDPHYVWXATZNEZ-WMQCIHAUSA-N	495.642	2.152	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O	222892280	DMHHQZWWDNTFIP-INIZCTEOSA-N	496.427	2.421	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	226082069	KOQVHUGFMZYQSK-QRWLVFNGSA-N	462.499	2.194	0	40	JEAB	
CC(C)C[C@]1(O)CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C[C@@H]1Oc1ccc(F)cc1	257214029	CKFISPMDWCHYOK-XUZZJYLKSA-N	490.553	2.427	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c(OC)c1	408657900	PTJCOYJCMHQRII-ZDUSSCGKSA-N	475.885	2.032	0	40	JEAB	
Cn1ccc(-c2nnc(SCc3nnc(S)n3C[C@H]3CCCO3)n2C[C@@H]2CCCO2)n1	2789468	OSYCBAVFTFHHAK-KGLIPLIRSA-N	462.605	2.209	0	40	JEAB	
COc1cc(C(=O)O[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc(OC)c1OC	3453051	FXYMEVCCPFYELM-SNVBAGLBSA-N	470.400	2.430	0	40	JEAB	
CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1	4166388	OHSTVBIBGKLMDM-KRWDZBQOSA-N	473.551	2.098	0	40	JEAB	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O	4340404	VQODGRNSFPNSQE-PFNJXJNGSA-N	472.446	2.013	0	40	JEAB	
O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)N1CCN(C(=O)c2ccco2)CC1	8718639	RWVQJOSKARCUAG-UHFFFAOYSA-N	464.507	2.191	0	40	JEAB	
CCOc1ccc([C@@H](C(=O)NCCOC)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1	8995084	ALGHLJIGAFWWMG-DEOSSOPVSA-N	486.569	2.178	0	40	JEAB	
CC(C)CCNC(=O)NC(=O)COC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1	9127493	SDOZUJZRUUMYFV-UHFFFAOYSA-N	460.384	2.141	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCCOc2cccc(Br)c2)c1	9704160	QAHSTUDHJYSYDJ-UHFFFAOYSA-N	471.329	2.437	0	40	JEAB	
Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)[C@H](C)Sc3ccccc3)CC2)c1C(=O)O	9751406	YLFRVKAAXWMNOB-ZDUSSCGKSA-N	498.604	2.467	0	40	JEAB	
O=C(CCCSc1nc2ncccn2n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	10073841	FBHJOFBHEJGARL-UHFFFAOYSA-N	481.003	2.183	0	40	JEAB	
COc1ccc2nc(SCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)[nH]c2c1	12520689	APXOKWJGBXWZMH-HXUWFJFHSA-N	468.535	2.174	0	40	JEAB	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	12660151	QLXOMMQGDJICAR-GGAORHGYSA-N	494.548	2.347	0	40	JEAB	biogenic
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C1=O	12802230	RORZHUWDSXVEIJ-FQEVSTJZSA-N	450.846	2.333	0	40	JEAB	
CC(=O)NCCc1ccc(C(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)s1	13012244	NLDXFLJDXYSWQS-UHFFFAOYSA-N	489.623	2.040	0	40	JEAB	
COc1cc(C(=O)N2CCC(NC(=O)[C@@H](Cc3cccc(C)c3)NC(C)=O)CC2)cc(OC)c1OC	13084941	ZTHLNBSGJFYKOO-JOCHJYFZSA-N	497.592	2.489	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C[C@@H]3CCCO3)cc2)C1	14129102	SWEILBMTDATQKT-NUJGCVRESA-N	494.643	2.250	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	20756633	XNWKQKJBUVKJBT-JLFWUPFSSA-N	472.545	2.476	0	40	JEAB	biogenic
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1F	21138561	MDXABXQGJHNXEC-UHFFFAOYSA-N	463.483	2.424	0	40	JEAB	
CN(C)S(=O)(=O)c1ccccc1CNC(=O)CNc1ccccc1C(=O)NCc1ccco1	21370178	OTVISJMWXIGBCQ-UHFFFAOYSA-N	470.551	2.188	0	40	JEAB	
CC(C)(C)CC(C)(C)c1ccc(OC[C@@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)cc1	25234031	MUFLEPKEJZGNEY-PZJWPPBQSA-N	489.613	2.309	0	40	JEAB	
CCCn1c(N2CCN(C(=O)COc3c(C)cccc3C)CC2)nc2c(C)nn(C)c2c1=O	28559166	OXOXYYAOHDNFDM-UHFFFAOYSA-N	452.559	2.193	0	40	JEAB	
Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cccc2c1	29328040	NKEKUHUXGCVLOM-FQEVSTJZSA-N	453.520	2.216	0	40	JEAB	
COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccc(F)cc2)N3C)cc1	35442405	SSUUUUJYIFASKJ-PWWKTKHKSA-N	468.573	2.304	0	40	JEAB	biogenic,in-vitro
COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)N3CCOCC3)n2)cc1	35682981	KTXSWUKLZXWMTF-QGZVFWFLSA-N	470.551	2.247	0	40	JEAB	
Cc1c(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c(=O)n(-c2ccccc2)n1C	38850205	WKVLMMJXQIFWPI-IBGZPJMESA-N	456.524	2.040	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	40135402	MDMWFAMIJMETST-UHFFFAOYSA-N	477.384	2.463	0	40	JEAB	
COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCC(O)CC3)c(=O)[nH]c2cc1OC	57594971	GSHRPXARTZBLCM-NRFANRHFSA-N	454.531	2.193	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224653124	KXMNSVYVQFIXDJ-IBGZPJMESA-N	460.600	2.243	0	40	JEAB	
Cc1cc(N2CCC[C@@](O)(CNC(=O)C3(Cc4ccccc4F)CCN(C)CC3)C2)ncn1	257201804	AJCLDIFCRJWDHL-RUZDIDTESA-N	455.578	2.326	0	40	JEAB	
Cc1oncc1S(=O)(=O)N1CCN2CC(=O)Nc3cc(-c4ccccc4)ccc3OC[C@@H]2C1	1772594798	YCICMDZVEHKGOW-IBGZPJMESA-N	468.535	2.356	0	40	JEAB	
CCCn1c(SCC(=O)Nc2cc(OCC)ccc2OCC)nc2c1c(=O)n(C)c(=O)n2C	880876	ACMRXBZUQQJVIC-UHFFFAOYSA-N	475.571	2.372	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6074570	YQLCNVVRGGZOCG-QGZVFWFLSA-N	471.539	2.421	0	40	JEAB	
O=C(COC(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(F)cc2)n1)NCc1ccc(F)cc1	8690590	NADXXOFRZSQLCL-UHFFFAOYSA-N	497.454	2.306	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)cc1	8706601	AHHPHSIFSMKTCQ-UHFFFAOYSA-N	495.529	2.386	0	40	JEAB	
CN(CC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)S(=O)(=O)c1cccs1	8744979	QAVPAUIVFUVPNA-UHFFFAOYSA-N	469.566	2.079	0	40	JEAB	
CN(CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)S(=O)(=O)c1ccc2ccccc2c1	8860861	OTQPUAOBUPZUAF-RUZDIDTESA-N	494.573	2.435	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	8862170	LFAYKAQNRAUHID-AUSIDOKSSA-N	455.536	2.064	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C)C(=O)NC(C)C	8876912	OOQLOZUKWKSXRE-FPTDNZKUSA-N	473.570	2.269	0	40	JEAB	biogenic
CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCCn1ccnc1	9410904	XPEGJMXYTPLXAJ-AOMKIAJQSA-N	481.553	2.298	0	40	JEAB	
CCc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1	9519745	YRXVKEQUIPABRE-UHFFFAOYSA-N	469.563	2.475	0	40	JEAB	
COc1ccc(Br)cc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc4c(c3)OCO4)c2n1	9739553	MREDIUANWCRJEC-UHFFFAOYSA-N	484.266	2.375	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc(=O)[nH]c3ccccc23)cc1	11461342	NODGVEUMTJFRIY-AWEZNQCLSA-N	457.508	2.399	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1	12524860	VUCWVTKBRPTROX-JOCHJYFZSA-N	470.639	2.429	0	40	JEAB	
Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c(Cl)c1	12761558	ARZVWVPAEUZUJD-UHFFFAOYSA-N	452.964	2.434	0	40	JEAB	
O=C(Nc1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1)[C@@H]1CCCO1	12903521	IDHNJOSUXFLPLR-NRFANRHFSA-N	457.552	2.092	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)cc(OC)c1OC	16943336	VNPYCAUWSOCRFJ-UHFFFAOYSA-N	489.536	2.258	0	40	JEAB	
CCc1ccc(-n2c(O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=O)cc1	20111550	AYVREQKEHNQJSX-LJQANCHMSA-N	451.479	2.108	0	40	JEAB	biogenic
CSc1nc2nc(C)c(CC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3O)c(C)n2n1	22699037	HCOUCVCQQGJQPS-UHFFFAOYSA-N	476.584	2.134	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(CS(C)(=O)=O)cc4)CC3)n2)cc1	24097174	LSJHYOXALRPEQJ-UHFFFAOYSA-N	470.551	2.248	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc4N=C3O)CC2)c(OC)c1OC	32124396	FBUVVXJKIYYXDL-IBGZPJMESA-N	482.537	2.147	0	40	JEAB	biogenic
COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)CC1	32882143	NDFLXAIAKSPDTP-HXUWFJFHSA-N	495.001	2.125	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccccc2)cc1Cl	33424035	KEDCBZFRNAGCKT-UHFFFAOYSA-N	479.986	2.263	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)NCc1ccco1	35338979	LIMPRDCPXVGVOD-UHFFFAOYSA-N	482.562	2.155	0	40	JEAB	
COC(=O)CC[C@@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cc(Cl)ccc1F)C(=O)OC	36569488	QRHWXXIQOKSSMM-QAPCUYQASA-N	452.870	2.354	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N1CCCN(S(=O)(=O)c2cc(C)ccc2OC)CC1	36636301	MVUBJPAUGAGHFL-UHFFFAOYSA-N	468.597	2.406	0	40	JEAB	
Cc1ccc(-n2cnnc2SCC(=O)NCCCn2nc3n(c2=O)CCCC3)cc1Cl	40135112	VIELQIAZUODWDQ-UHFFFAOYSA-N	461.979	2.222	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)cc1OC	44901513	ZDHWWGZNFWXOAY-UHFFFAOYSA-N	458.540	2.280	0	40	JEAB	
O=C(NCCN1CCOCC1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1	49421230	YZLQZVIMANSHQO-SFHVURJKSA-N	467.595	2.316	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	57292048	YALLKSUYSRUFCL-GOSISDBHSA-N	481.615	2.401	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccc(OC)cc1	64817682	VBCIMNZQOXNJID-UHFFFAOYSA-N	479.512	2.200	0	40	JEAB	
COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	100253327	OIADLBBNMWHXHK-QDMVCWPOSA-N	481.936	2.243	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)c2ccccc2O1	222770101	MDTDJSZLNQYIFT-HXUWFJFHSA-N	462.524	2.028	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)C2CCCCC2)cc1	226063874	LILNTRHPQGKZIJ-UHFFFAOYSA-N	467.617	2.435	0	40	JEAB	
CC(C)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C)CC3)[C@@H](/C=C\COc3ccccc3C1)C2	253405418	SHUHOYRPPGWHCV-WGTHZCDXSA-N	468.642	2.474	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	408561838	VVPSIGSUKBEBGZ-UHFFFAOYSA-N	487.987	2.035	0	40	JEAB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)C(=O)N1CCOCC1	408604318	LYRRZUQLRUASQS-PABBZOGXSA-N	499.633	2.332	0	40	JEAB	
O[C@]1(COc2cccc(F)c2)COCCN(Cc2cccc(OCCN3CCOCC3)c2)C1	585281884	RYXWFEGKTQPQAJ-VWLOTQADSA-N	460.546	2.179	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O	8775577	VHFZZNQFPRCZSD-VWLOTQADSA-N	480.521	2.090	0	40	JEAB	
O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	8848069	CKSPIXMOGMENEJ-CXUHLZMHSA-N	474.564	2.100	0	40	JEAB	
COc1ccc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1	9183621	ZWRZURRELJDCHA-UHFFFAOYSA-N	486.575	2.392	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2NS(C)(=O)=O)NC(=O)N[C@@H]1c1ccccc1	9217290	RXFJMNKIHPBXTR-LJQANCHMSA-N	473.507	2.086	0	40	JEAB	
O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9222501	SYAYAYZXBMWCSY-UHFFFAOYSA-N	468.535	2.137	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)o2)cc1	9518674	QPKDJSTZVXRIRM-UHFFFAOYSA-N	493.542	2.120	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1	10042631	ANGUZLZTFHHNEF-UHFFFAOYSA-N	473.334	2.122	0	40	JEAB	
Cc1ccccc1SCC(=O)N(C)CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	10708146	DWOOKKZJJAVNNQ-UHFFFAOYSA-N	489.642	2.323	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1C	12532559	WMMFTTAWQUSHOT-CYBMUJFWSA-N	491.497	2.302	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1	12538253	JWYAVQFYSJWKNS-UHFFFAOYSA-N	488.518	2.148	0	40	JEAB	
O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccccc2)CC1	12634446	PZQZMQUSIWNSRO-QHCPKHFHSA-N	475.586	2.416	0	40	JEAB	
CCOc1ccc(NC(=O)CCNC(=O)Nc2ccc(OC)cc2)cc1S(=O)(=O)N(C)C	12691157	YXJXOIMVEIXAAU-UHFFFAOYSA-N	464.544	2.495	0	40	JEAB	
COc1ccc(-c2nnc(SCCC(=O)NC(=O)NCc3ccccc3)n2N)cc1OC	12821784	UHTQONDQTSHFSK-UHFFFAOYSA-N	456.528	2.184	0	40	JEAB	
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1cccc(I)c1	12984617	WJUFREHXDJWUOO-UHFFFAOYSA-N	461.259	2.302	0	40	JEAB	
CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c1	13687550	QKKXPNISQJCRCZ-UHFFFAOYSA-N	451.526	2.148	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	17820744	NXLHKZBBDMEKGT-CALCHBBNSA-N	495.623	2.296	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)NCc1ccccc1-n1ccnc1)c1ccc2c(c1)OCO2	20038642	NCTHBAQSSWSXIW-UHFFFAOYSA-N	456.524	2.464	0	40	JEAB	
COc1cc(OC)c(C2=CCN(C(=O)CNS(=O)(=O)c3cccs3)CC2)c(OC)c1	24653426	RLKAPWQZOODSEU-UHFFFAOYSA-N	452.554	2.368	0	40	JEAB	
COc1cccc(NC(=O)[C@@H](OC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccccc2)c1	32669935	IRVWDKAUDKWVJD-AVRDEDQJSA-N	499.545	2.084	0	40	JEAB	
CS(=O)(=O)N1CCN([C@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1	36360261	MGXHEZNVXPFMBN-NRFANRHFSA-N	471.535	2.091	0	40	JEAB	
O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)[C@H]1CC(=O)N(Cc2ccco2)C1	96600701	JSAXZKRQGCPBFC-OMPOGXFXSA-N	483.502	2.210	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1Cl	101168918	XAXXYCDWYGFSQR-MSOLQXFVSA-N	457.830	2.009	0	40	JEAB	
O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@H]2C(=O)N1c1ccc2c(c1)CCC2	101262506	OESYNIITWCCRRI-VQTJNVASSA-N	458.434	2.447	0	40	JEAB	
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(OC)c(OC)c1)N1N=CC=C[C@H]21	103512195	DFOCVBLERFIDIK-BRKWEVRTSA-N	489.484	2.087	0	40	JEAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224297342	PIVWXFPHYBQFGK-MRXNPFEDSA-N	475.542	2.160	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1ccccc1Br	225245041	NUCWYASZBRGIDK-CYBMUJFWSA-N	455.330	2.171	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC	225351020	PBMOKLPXBVVMPA-UHFFFAOYSA-N	480.539	2.321	0	40	JEAB	
C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1[C@@H](C)CCC[C@H]1C	245284383	RLBJMXHHBOVXJW-MJQMVNBJSA-N	480.583	2.332	0	40	JEAB	
O[C@]1(CN2CCN(c3ccccc3)CC2)CCN(Cc2cccc(CN3CCOCC3)c2)C1	585272088	IWHSHBKGTKRUHE-MHZLTWQESA-N	450.627	2.278	0	40	JEAB	
Cc1ccc(CN2CC3(C2)[C@H](C(=O)N2CCN(C)CC2)c2ccccc2C(=O)N3C(C)C)cn1	1549168810	ZJMLUWDECUGIGH-DEOSSOPVSA-N	461.610	2.366	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1ccc(Cl)cc1	2192827	UKGVJNYWNAPZTA-LJQANCHMSA-N	482.777	2.458	0	40	JEAB	
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C)C2	3006918	LBAULEARMSNHGS-UHFFFAOYSA-N	493.607	2.186	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1	3239421	IAAZYFPJTHEKNS-XYOKQWHBSA-N	474.535	2.319	0	40	JEAB	
CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F	8445387	OTGPLNKPMVTJNZ-QGZVFWFLSA-N	478.449	2.462	0	40	JEAB	
COc1ccccc1-c1nnc(SCC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)o1	8705455	UMJVUYYMULWRJM-OAQYLSRUSA-N	453.480	2.336	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3)CC2)cc1	8752626	CICAEVWTPVOTIO-UHFFFAOYSA-N	491.635	2.497	0	40	JEAB	
O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NC[C@@H]1COc2ccccc2O1	8945347	RELIREWEHFZCHH-GOSISDBHSA-N	453.495	2.022	0	40	JEAB	
COc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2=O)c1	9095599	OYLOSOVSPHSIPS-OXQOHEQNSA-N	473.551	2.144	0	40	JEAB	
CN(C)c1ccc([C@@H](c2c(O)n3c(nc2=O)SCCC3)c2c(O)nc3n(c2=O)CCCS3)cc1	9183608	GIMOVIFEMDQVRT-OAHLLOKOSA-N	499.618	2.449	0	40	JEAB	
Cc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12	9184248	CZVRNDSAGQEBQZ-WOJBJXKFSA-N	485.489	2.470	0	40	JEAB	
Cn1ccnc1SCCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1	9415221	ZYPHGZIKGRSQIX-KRWDZBQOSA-N	486.623	2.365	0	40	JEAB	
COCCN(CCOC)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1	9440384	UWFYDMRQWNULLM-UHFFFAOYSA-N	498.985	2.443	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)c1	9608541	OIAUEONKHXNYLA-SFHVURJKSA-N	488.595	2.408	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1C	10034431	MXJZNCRTDQBDKA-INIZCTEOSA-N	457.577	2.398	0	40	JEAB	
COC(=O)c1cnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)s1	12562918	IHPYTISTIQIUSH-UHFFFAOYSA-N	494.595	2.193	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)cc1C	12875148	COIMQMNPNFYJNT-UHFFFAOYSA-N	455.536	2.104	0	40	JEAB	
CCCN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)[C@H]1CCS(=O)(=O)C1	13041072	FWNDJYQKOMHGHY-KRWDZBQOSA-N	465.645	2.474	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1	13164588	ORFNYIQOCSQNEY-UHFFFAOYSA-N	478.530	2.077	0	40	JEAB	
CCC[C@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	13503001	HHGYHKNDKODVBT-IFMALSPDSA-N	495.642	2.209	0	40	JEAB	
COc1cc2c(c3oc(=O)c(CC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c(C)c13)CCC(C)(C)O2	13692788	LOHRDAFOUUOIGT-CQSZACIVSA-N	463.552	2.402	0	40	JEAB	
COc1cc(C(=O)NCc2ccc(CN3CCCC3)cc2)ccc1OCC(=O)N1CCOCC1	14201936	KRCZHRYRBDFIEM-UHFFFAOYSA-N	467.566	2.459	0	40	JEAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1	15409777	JPGUSYOWAJQXPN-SFHVURJKSA-N	461.584	2.196	0	40	JEAB	
O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	17711660	MOAAJTBOMPYKKV-QFIPXVFZSA-N	490.553	2.370	0	40	JEAB	
C[C@H](NC(=O)COC(=O)c1cccc(C(=O)OCC(=O)N[C@@H](C)c2ccco2)n1)c1ccco1	18970699	DIULVQWERQRUBL-GJZGRUSLSA-N	469.450	2.336	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	19817830	MXLFSBMTMGVKBF-VXKWHMMOSA-N	484.528	2.371	0	40	JEAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1cccc2ccccc12	19821037	ZXKBKNAPRHXIKO-RUZDIDTESA-N	485.588	2.318	0	40	JEAB	
COC(=O)c1ccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCN2CCOCC2)cc1	20308452	QCYWIALGCUQCTO-JOCHJYFZSA-N	478.501	2.466	0	40	JEAB	
COCCNC(=O)CN1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)CC1	22933590	BPUYVIXGLNQCCN-NRFANRHFSA-N	493.564	2.084	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)C(=O)N2CCN(C)CC2)cc1	22996859	TWNGFQWWYNFLKU-UHFFFAOYSA-N	479.002	2.323	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(OC)c(C)c2)cc1	28210010	PDGMUGKZJIJZKJ-SFHVURJKSA-N	460.508	2.499	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)Nc1c(O)cccc1C(=O)O	31159778	IVYXJYNRIKSGRV-MJGOQNOKSA-N	469.494	2.180	0	40	JEAB	biogenic,in-vitro
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1	39986147	CBLHQRMLLPBZEJ-UHFFFAOYSA-N	478.523	2.308	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@@H]1CCc2nccn2C1	58216250	ORJCDHMIFIJRFY-QGZVFWFLSA-N	452.536	2.388	0	40	JEAB	
O=c1c2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2nc(O)n1-c1ccc2c(c1)OCO2	67262799	DNVLDEOJCUXWGY-UHFFFAOYSA-N	462.441	2.076	0	40	JEAB	
O=C(NCC(F)(F)F)c1nnn(-c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)cc2)n1	71004934	GXKNKKXQTBHCPF-LBPRGKRZSA-N	491.405	2.085	0	40	JEAB	
COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccccn4)CC3)O2)c1	96036666	ALENZUMOSMWVOK-NRFANRHFSA-N	461.522	2.133	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	223406337	DQKROYPJRKIMFE-OAQYLSRUSA-N	461.584	2.178	0	40	JEAB	
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCOCC2)s1	223720126	SVSMYSPOWQMKRW-UHFFFAOYSA-N	487.563	2.372	0	40	JEAB	
Cc1cccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)c1	225512275	OOOFOLNPADULPE-GOSISDBHSA-N	471.579	2.472	0	40	JEAB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCOCC1)CC2=O)N1CCOCC1	253403174	PLQMYPIWCOJJPG-MCTKTUQPSA-N	497.636	2.330	0	40	JEAB	
COc1ccc(CN(C(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1	260779578	ZMZGPGZBLSDUED-GOSISDBHSA-N	491.610	2.412	0	40	JEAB	
O=C(NC[C@H]1CCCO1)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)NC[C@H]1CCCO1)C2=O	408683668	NEKUDCIFSIWZOP-QZTJIDSGSA-N	477.517	2.305	0	40	JEAB	
CS(=O)(=O)N1CCN(C(=O)CN2CCCCCOc3ccccc3Oc3ncccc3C2)CC1	643576299	ZZBQOFFHDKJZDQ-UHFFFAOYSA-N	488.610	2.342	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	635580	PQWQWSWFSOOKNZ-CNSVBDKNSA-N	450.516	2.425	0	40	JEAB	
CCOc1cc(S(=O)(=O)NC[C@@H]2OCCc3ccccc32)c(OCC)cc1-n1cnnn1	1325363	CVMLKLIHTDHTIG-FQEVSTJZSA-N	459.528	2.052	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1	1466970	GQEZGIOHIYZUJK-QMJOVRGKSA-N	454.529	2.256	0	40	JEAB	
O=C(CSCSCC(=O)Nc1ccc(C2=NCCN2)cc1)Nc1ccc(C2=NCCN2)cc1	1760512	MOTSNDFSONOJSX-UHFFFAOYSA-N	482.635	2.387	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2	2134636	SJKJSERKFFLCHQ-BKJGLDIHSA-N	467.909	2.434	0	40	JEAB	biogenic
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1	2642802	LKWGBICQEAONDD-CVEARBPZSA-N	471.004	2.173	0	40	JEAB	
COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccccc2)cc1	8601541	QWXSAQQSXLTSRT-OAQYLSRUSA-N	456.520	2.278	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCN2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1cccs1	8719176	QAKBMKMWEALDQO-IBGZPJMESA-N	483.502	2.149	0	40	JEAB	
CCn1c(COC(=O)CCCN2C(=O)c3ccccc3C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	9672249	RMNDVMWOKXYJHP-UHFFFAOYSA-N	498.561	2.426	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1	9675240	WTRGWLLTCALNCC-MSOLQXFVSA-N	457.393	2.073	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)C(=O)[C@@H]2C)cc1	9689749	BHPBIDPAJWPHAT-PXNSSMCTSA-N	455.536	2.372	0	40	JEAB	
Cc1cccc(-n2c(C)nnc2SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1	12537405	YCRDJTDSPIKLSU-JOCHJYFZSA-N	493.589	2.487	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(c2ccccn2)CC1	12549446	XNVZUHRSXUJEDH-IBGZPJMESA-N	457.600	2.405	0	40	JEAB	
Cc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)N4C(=O)[C@H]5CC=CC[C@H]5C4=O)CC3)n2)cc1	12757224	XQUGNUWEDYWZTD-YSIASYRMSA-N	463.538	2.029	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(CCC(N)=O)c3ccccc3)CC2)cc1	12779458	SPFJLWMGMWNGSN-UHFFFAOYSA-N	457.552	2.199	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)c1	12902610	DYYGKFDLMFMIHM-UHFFFAOYSA-N	455.536	2.104	0	40	JEAB	
Cc1sc2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)nc4)CC3)[nH]c(=O)c2c1C	13114879	FUOBOSYCMCWZEX-UHFFFAOYSA-N	453.977	2.156	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1	13121349	JRJOZMMLDAIPAT-UHFFFAOYSA-N	479.624	2.148	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)NCc1ccc(Cl)cc1	13692310	FWRLSGWCSJQRQV-LBPRGKRZSA-N	458.945	2.140	0	40	JEAB	
CCc1nnc(NC(=O)[C@@H](C)Sc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)s1	13956229	KRIZQGSOURUIOP-GFCCVEGCSA-N	475.600	2.329	0	40	JEAB	
C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)CC1	14109181	RCJKAFDNKWQEIU-IRXDYDNUSA-N	464.613	2.044	0	40	JEAB	
Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	15582595	GVONFYSXFRFQOI-UHFFFAOYSA-N	457.596	2.410	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	22069651	VBNQIWYDAXOOMI-FQEVSTJZSA-N	463.625	2.297	0	40	JEAB	
COc1ccc(NC(=O)[C@@H](C)OC(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)cc1	23819521	KYLHECCTYVHDQJ-FATZIPQQSA-N	455.467	2.041	0	40	JEAB	
O=C(COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F)Nc1ccc(Br)cc1F	32933329	UWJGWCCVONUYEN-KDOFPFPSSA-N	497.292	2.414	0	40	JEAB	
COC(=O)COc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	33676276	ZZZRXFLEAYYGDR-ZSOIEALJSA-N	493.266	2.473	0	40	JEAB	
CCn1c(=O)c(C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(N)n(Cc2ccccc2)c1=O	35306666	BSSXROQYGYRNCK-UHFFFAOYSA-N	481.984	2.319	0	40	JEAB	
Cc1csc(CC(=O)N2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)CC2)n1	36386342	KXKNGWPUADKGLQ-UHFFFAOYSA-N	493.515	2.376	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(OC)c1OC	38771317	XHSBHHVOWRNECK-KRWDZBQOSA-N	470.931	2.209	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc(OCC)c(Cl)c2)CC1	39986551	NXFJABIIEJPZKS-UHFFFAOYSA-N	461.968	2.050	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1	57414869	WVIQKYVZHDLAFS-IBGZPJMESA-N	460.531	2.029	0	40	JEAB	
COc1ccccc1CN1C(=O)N[C@@H](CC(=O)NC2CCN(Cc3ccccc3)CC2)C1=O	96231700	LRVPPFFHWZLYNJ-NRFANRHFSA-N	450.539	2.287	0	40	JEAB	
COc1ccc(N[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1S(=O)(=O)N1CCOCC1	103228858	POHWQRWFDCGUPC-GOSISDBHSA-N	493.969	2.422	0	40	JEAB	
COc1ccc(OC[C@@H](O)Cn2c(SCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	170624513	RTXQURVAEQVUAF-KRWDZBQOSA-N	482.562	2.175	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	222844668	JYKXOLGOWOYPDY-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225119317	WHKSDNSSOUCDFW-FQEVSTJZSA-N	471.579	2.473	0	40	JEAB	
CN(C)c1ncc(-c2ccc(S(C)(=O)=O)cc2)c([C@@H]2CCCN(C(=O)Cn3cccn3)C2)n1	257218370	DCWSWVGVWSGFBW-GOSISDBHSA-N	468.583	2.216	0	40	JEAB	
COc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2C(N)=O)ccc1OCc1ccccn1	257252630	JVMVBGDPFDFQDX-JOCHJYFZSA-N	460.534	2.481	0	40	JEAB	
O=C(CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)N1CCO[C@H]([C@@H]2CCCO2)C1	1545727790	ZBXOCJXXXNFIQO-KBPBESRZSA-N	456.870	2.044	0	40	JEAB	
O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	8853230	MAOPAMQTHXQVOM-UHFFFAOYSA-N	496.545	2.253	0	40	JEAB	
COc1ccc(Cn2nnnc2SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1	9546720	LCZPPPIXGYCRSF-SFHVURJKSA-N	479.628	2.171	0	40	JEAB	
CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C1=O)O[C@H](C)C2	9691381	RFJBPJNUIZIVFG-WZQKQDCOSA-N	495.532	2.263	0	40	JEAB	
O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1	9795149	KRLGFGWAHFOHEI-FQEVSTJZSA-N	483.656	2.231	0	40	JEAB	
Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cs2)cc1	9828615	GXPNFHCMMMPWGB-UHFFFAOYSA-N	466.566	2.081	0	40	JEAB	
CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1	11906460	NOJYOCDMUDAEGV-UHFFFAOYSA-N	466.537	2.347	0	40	JEAB	
COCC(=O)N[C@H](c1nnc2n1CCN(C1CCN(Cc3ccccc3)CC1)CC2)C(C)C	12036618	BKQVBHOOTKGVNZ-DEOSSOPVSA-N	454.619	2.261	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1F	12998519	KCHCOIKPIRQJMS-KRWDZBQOSA-N	469.485	2.277	0	40	JEAB	
COCCNC(=O)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21	13150773	RAIQXSPEUHAJBF-DEOSSOPVSA-N	458.522	2.359	0	40	JEAB	
CN1CCN(C(=O)CN2CCN(C(=S)Nc3cc(C(F)(F)F)ccc3Cl)CC2)CC1	13735993	GDKNPMFQBJGYCI-UHFFFAOYSA-N	463.957	2.447	0	40	JEAB	
CCc1nnc(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)n1C[C@H]1CCCO1	13991280	INDCSFRNRXMYHC-LLVKDONJSA-N	467.573	2.006	0	40	JEAB	
O=S1(=O)C[C@H](N2CCN(c3ccccc3)CC2)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1	19797256	VCEYSTNLPDGVHL-PMACEKPBSA-N	455.001	2.102	0	40	JEAB	
O=C(NCCNS(=O)(=O)c1ccc2ccccc2c1)[C@@H]1CC(=O)N(Cc2ccccc2)C1	20716378	HBZJZCIHZPMYTE-OAQYLSRUSA-N	451.548	2.283	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1S(=O)(=O)N1CCCC[C@@H]1C	20992217	XVQOBPKHHUMVJV-LBPRGKRZSA-N	452.451	2.094	0	40	JEAB	
CC(=O)c1cccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C(=O)CN3CCOCC3)CC2)c1	22277797	HYDIVLQRAROFQN-RUZDIDTESA-N	464.566	2.045	0	40	JEAB	
Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1	22798636	YHSKYSHYIPYXEQ-VWLOTQADSA-N	450.583	2.460	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(CCOc4ccccc4)CC3)cc2)C[C@@H](C)O1	23641823	NUKVLMCZDQXHGH-NHCUHLMSSA-N	487.622	2.321	0	40	JEAB	
Cc1nc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)noc2C)sc1-c1nccn1C	25143790	CIAOJSWBHIVPGB-ZDUSSCGKSA-N	450.546	2.249	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCN2CCC(C(=O)NCC(F)(F)F)CC2)c1	27779283	GTEOAAZVWAYGPK-UHFFFAOYSA-N	498.955	2.309	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	29980857	YLOJUISWMSOHLT-FCHUYYIVSA-N	457.571	2.117	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1CC(=O)N1CCC(C)CC1	33527710	AYVRQVSBOXLLOI-FDTGUPFSSA-N	482.524	2.360	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1	40146722	YMZNCEMCSGZASH-BEFAXECRSA-N	451.479	2.407	0	40	JEAB	
COCCn1nnnc1CN(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	57640562	DIKPDQHMCGAVMZ-UHFFFAOYSA-N	468.539	2.196	0	40	JEAB	
CSCC[C@H](NC(=O)COc1ccc2c(c1)CCC(=O)N2)C(=O)Nc1ccc2oc(=O)[nH]c2c1	69537134	KAQUDNCTSTUMGV-KRWDZBQOSA-N	484.534	2.261	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N[C@H]4CCOC(C)(C)C4)CC3)CC2=O)cc1	72406362	CFRBAOUDZZTQNI-OALUTQOASA-N	457.571	2.361	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	222936057	YBTVEEGVURPWJX-IBGZPJMESA-N	475.611	2.400	0	40	JEAB	
COc1cc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc(OC)c1OC	225541615	PHKWTEKHMSXKLH-UHFFFAOYSA-N	494.566	2.346	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	226082078	KOQVHUGFMZYQSK-FOIQADDNSA-N	462.499	2.194	0	40	JEAB	
Cc1ccccc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	408622255	VJJJVLCMERITOH-UHFFFAOYSA-N	451.976	2.292	0	40	JEAB	
CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCOCC2)S(C)(=O)=O)cc1	409313467	PZISTTUHPHXUES-QGZVFWFLSA-N	475.567	2.351	0	40	JEAB	
COCC(=O)N[C@H]1CCC[C@H]1C(=O)N1CCO[C@H](c2cccc(Nc3ncc(C)s3)n2)C1	2037836199	RUCRJUPZABKKAV-RYRKJORJSA-N	459.572	2.421	0	40	JEAB	
CCC(=O)Nc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)cc1	932566	ATSKDQOKOQNIFH-UHFFFAOYSA-N	458.544	2.094	0	40	JEAB	
COC(=O)c1cc(NC(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc(C(=O)OC)c1	2640803	WNJDAXRBTMJACI-UHFFFAOYSA-N	481.461	2.346	0	40	JEAB	
CCOC(=O)C1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)S[C@@H]2CCC[C@@H]12	2695031	GJVOABMELGVCKW-CRAIPNDOSA-N	496.607	2.136	0	40	JEAB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)n1	8868660	FPQNUVDRSIXESD-OAHLLOKOSA-N	471.988	2.062	0	40	JEAB	
CC(C)OC(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)cc1	8987054	HCHIYGBOQKREMK-QHCPKHFHSA-N	453.451	2.386	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc2c(c1)OCCCO2	9056329	DLVXBJYPKSOFNN-UHFFFAOYSA-N	464.565	2.405	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1	9128398	BNIPYHIBHGQVCK-UHFFFAOYSA-N	490.969	2.056	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)c(Cl)c1)c(=O)n2Cc1ccccc1	9129705	GCZZFPYOMHTORX-UHFFFAOYSA-N	485.903	2.486	0	40	JEAB	
COc1ccccc1-n1cnnc1SCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	9220707	BIBKXEPRXVWSFO-INIZCTEOSA-N	450.586	2.326	0	40	JEAB	
CC[C@H](C)N(C(=O)COC(=O)[C@@H](C)SCC(=O)Nc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1	9514676	SOZDBZLXMLEWKD-SCTDSRPQSA-N	484.640	2.413	0	40	JEAB	
O=C(NCCc1ccco1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1	9741583	OOOGCWQFXYMDQK-SFHVURJKSA-N	450.513	2.470	0	40	JEAB	
O=C(NCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1cccs1	9799255	VLUYXMHHUUQZAH-UHFFFAOYSA-N	457.943	2.026	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	9883546	CXYQQSDMRRYAFD-INIZCTEOSA-N	471.535	2.234	0	40	JEAB	
O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	9884614	HSQYCSOPNJBJNC-VOTSOKGWSA-N	460.563	2.358	0	40	JEAB	
Cc1ccc(NC(=O)Cc2cc(=O)[nH]c(=O)[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1	9962883	CZMXOWYIVPBVDY-UHFFFAOYSA-N	493.339	2.116	0	40	JEAB	
CCCn1c(NC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)nc2ccccc21	12229395	RYZSDDCZYOTVOW-MRXNPFEDSA-N	476.580	2.164	0	40	JEAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NCc2ccc(F)cc2)cc1	12472659	SZIOVYRHKHUOQK-GFCCVEGCSA-N	471.514	2.324	0	40	JEAB	
Cc1ccccc1NC(=O)COC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C	13039498	KCCBGRTVFKQPEF-UHFFFAOYSA-N	458.540	2.247	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	13509269	JTTSBHWXDHVLDY-JOCHJYFZSA-N	464.551	2.421	0	40	JEAB	
Cc1ccccc1OCc1n[nH]c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)n1	14112952	HTLUYLNYEKRJGF-UHFFFAOYSA-N	458.544	2.316	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	14411804	BMLGPTFWHVSGIN-UHFFFAOYSA-N	484.372	2.230	0	40	JEAB	
C[C@@H](C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O	23763255	DYSKALRMQXGMBG-NSHDSACASA-N	482.474	2.271	0	40	JEAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c(C)c1	30757871	QMFGAJDUXBTTDQ-UHFFFAOYSA-N	489.579	2.299	0	40	JEAB	
Cc1ccc(-n2nc(C)cc2NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1	35392870	KSCCLSQBBPFDET-HSZRJFAPSA-N	475.549	2.412	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)COc2ccccc2C(=O)Nc2ccccc2)CC1	35413811	OYQBNELXHZBKGB-UHFFFAOYSA-N	452.555	2.377	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)cc1OC	35432637	BRGWXKCUQWQOIW-UHFFFAOYSA-N	463.943	2.457	0	40	JEAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)CC1	36397456	NMKGESYJBSOTTA-ZTLYHTANSA-N	453.649	2.274	0	40	JEAB	
CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(CC(=O)NC[C@H]3CCCO3)c12	39556795	CLVLOHXWDMQYAT-HDOAHBKWSA-N	498.605	2.072	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1	56945514	WKAHJJZSRAMLTI-NRFANRHFSA-N	494.523	2.443	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1	67286101	GBADZTKPPZLEFY-OAQYLSRUSA-N	457.481	2.353	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222381802	UAQJKNKQPBMORG-SFHVURJKSA-N	489.594	2.433	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223519345	ZOMIPDOSHROVBW-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	225396083	ZCSDFMCKSRTOHG-OAHLLOKOSA-N	479.986	2.472	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	230077804	CAODNPXKRVIDJO-UXHICEINSA-N	464.971	2.414	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6C=C45)[C@@H]3C2=O)cc1	245228787	FOHYHWZBAUZCFV-YXCVBLAPSA-N	453.545	2.492	0	40	JEAB	
O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(C(=O)c1cn3cnnc3nc1O)CC2	257300884	RWAXWGNYNJQSHL-DAFODLJHSA-N	462.510	2.211	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1	408546947	HSXUBEHJXCNSDG-UHFFFAOYSA-N	481.596	2.324	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl	408597735	XRSPIJPDGKMUBA-OAHLLOKOSA-N	495.985	2.089	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1	408613903	YMEZSKQEQAXYAU-UHFFFAOYSA-N	479.574	2.258	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)c1	408651038	AMWWBMIQKPUMQC-CQSZACIVSA-N	458.467	2.256	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1	1748768	DTODJLHXHUSAFN-UHFFFAOYSA-N	475.552	2.088	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	3462400	OKKKTXBNKVNOLA-FQEVSTJZSA-N	455.467	2.104	0	40	JEAB	
O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4cccnc4)no3)C2)cc1	4355489	UXRXXHJUUNVZRX-INIZCTEOSA-N	489.579	2.141	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1	9515724	VNTUDXVCLNHXFY-OAHLLOKOSA-N	493.607	2.219	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccco1	9637727	HEPHQMDILGMXEP-YWFITGJYSA-N	454.504	2.409	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nnc1C1CC1	9778881	AYMXPGOXTDHOEX-UHFFFAOYSA-N	475.640	2.289	0	40	JEAB	
O=C(CCC(=O)N1CCc2[nH]c3ccccc3c2C1)N1CCN(S(=O)(=O)c2ccccc2)CC1	9900764	XFTRAKRXDORSKI-UHFFFAOYSA-N	480.590	2.366	0	40	JEAB	
O=C(CNc1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(C(=O)c2cccs2)CC1	9949883	OXKXLPFKAVOSFQ-UHFFFAOYSA-N	476.624	2.319	0	40	JEAB	
CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NC2CC2)c2ccccc21	12409782	KPLZNHKZAPNCMU-MOSHPQCFSA-N	470.526	2.484	0	40	JEAB	
O=C1CCc2cc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3N3CCOCC3)ccc2N1	12541730	GBDLTNXASKSCRG-UHFFFAOYSA-N	472.567	2.045	0	40	JEAB	
O=C(Cn1c(CN2CCOCC2)nc2scc(-c3cccs3)c2c1=O)NC[C@@H]1CCCO1	12613953	QTKHJHXBZSNGOH-HNNXBMFYSA-N	474.608	2.314	0	40	JEAB	
O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1	12818631	IKJJRKGBDNOEHL-UHFFFAOYSA-N	488.522	2.304	0	40	JEAB	
CCC[C@@H](c1nnnn1CC(=O)OCC)N(CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O	13499664	PSDYJCAGCPDNBW-FQEVSTJZSA-N	470.574	2.420	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	13508575	XHGRCEKPYQWWCJ-HSZRJFAPSA-N	477.477	2.290	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(OC)cc1OC	13570485	MODXVILWUBGVSY-XZOQPEGZSA-N	496.564	2.241	0	40	JEAB	
Cn1cc(S(=O)(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c(=O)n(C)c1=O	15327707	PELOFEYFFRWHRO-KRWDZBQOSA-N	472.954	2.329	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)NC12CC3CC(CC(C3)C1)C2	15486757	ARDMADAYOJPPRI-UHFFFAOYSA-N	453.555	2.356	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19930685	UWIYZZFAUSTSFQ-UHFFFAOYSA-N	471.579	2.133	0	40	JEAB	
CCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21	20150487	QIDVKKCVGKUXFR-IZZGNVEXSA-N	452.507	2.211	0	40	JEAB	
COc1ccc(CNC(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NCc4cn(C)c5ccccc45)CN32)cc1	22936784	JCIBCCBRKHCWGQ-VRUMLPLGSA-N	489.620	2.314	0	40	JEAB	biogenic,in-vitro
O=C1O[C@H](C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)Cc2ccccc21	23116672	ZJOXWRFJOUWUKX-SFHVURJKSA-N	478.574	2.289	0	40	JEAB	
O=C(CN1CCN(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1)N1CCCC1	23249357	CTUJZWGAJRIEMH-IBGZPJMESA-N	455.628	2.242	0	40	JEAB	
COc1ccc(OCCN2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1	25607843	PNLCJVFPLPPLAX-UHFFFAOYSA-N	473.595	2.317	0	40	JEAB	
Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1	26100131	CIWPUYKANAWTEW-OAQYLSRUSA-N	458.628	2.414	0	40	JEAB	
COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cccnc2N2CCOCC2)CC1	31778297	DRXQAVZUOJWUEW-HXUWFJFHSA-N	458.946	2.244	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4F)c(=O)c3s2)C1	33141215	CRDIPPJZCFYCIW-GFCCVEGCSA-N	476.509	2.122	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2ccn3nc(-c4ccc5c(c4)OCO5)cc3c2=O)cc1OC	35506075	BMIKTPPKNFMBSN-UHFFFAOYSA-N	476.489	2.268	0	40	JEAB	
Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c(N3CCN(C(=O)c4ccco4)CC3)ccnc21	36685815	WHOFKCMHIOTYID-UHFFFAOYSA-N	479.924	2.352	0	40	JEAB	
Cc1ccccc1Cn1c(N2CCN(Cc3ccc(F)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952619	AGZOPFFQIAPWLW-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
Cn1cc(S(=O)(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2F)cc1C(N)=O	58342753	LFAIXIAPGPGCDI-IBGZPJMESA-N	456.499	2.412	0	40	JEAB	
O=C(Nc1ccc(-n2nnc(C(=O)NCC(F)(F)F)n2)cc1)C(=O)c1c[nH]c2ccccc12	71004892	HTHHVBOZRZYEGJ-UHFFFAOYSA-N	457.372	2.257	0	40	JEAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	108850071	VXBUDJFHYVFXSF-RVKKMQEKSA-N	472.991	2.459	0	40	JEAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1	222730060	GXTAUDOUVHAVAU-QGZVFWFLSA-N	471.579	2.472	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1N1C(=O)CCC1=O	224639317	WHSSHGMHQUSDJU-UHFFFAOYSA-N	457.552	2.423	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	226082450	FSOWAGNRLQWFDC-HNNXBMFYSA-N	469.560	2.082	0	40	JEAB	
CCN1CCN(CCC(=O)N2CCC[C@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn23)CC1	257229232	FXHHHTADTHCLRY-NRFANRHFSA-N	467.618	2.093	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)NS(=O)(=O)c1cc(C)ccc1OC	408589956	GMDQYQHFPCGVMC-CYBMUJFWSA-N	466.512	2.113	0	40	JEAB	
CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCN2CCOCC2)cc1	408618396	KEWKVWBYFKVQSJ-UHFFFAOYSA-N	451.976	2.368	0	40	JEAB	
COC(=O)c1ccc(Cl)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	408701478	YOASNCSHQLSQMQ-UHFFFAOYSA-N	468.915	2.408	0	40	JEAB	
CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C1=O	409213354	SVRSBLBZWTUHCB-UYRXBGFRSA-N	492.550	2.312	0	40	JEAB	
COc1ccc([C@H](CC(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c2oc(C)cc(=O)c2O)cc1	1547139211	LXILEEHHHYDOIY-SFHVURJKSA-N	491.500	2.004	0	40	JEAB	biogenic
CCc1c(C(=O)NC[C@H]2OC[C@@H](n3cc(C)c(O)nc3=O)[C@@H]3OC(C)(C)O[C@@H]32)[nH]c2ccc(C)cc12	2037977902	WLKHZATWTMSSDU-KRXUUXHPSA-N	496.564	2.499	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2N)sc(C(=O)N(C)C)c1C	3425455	IRNUIUJHYKNTEP-UHFFFAOYSA-N	489.583	2.033	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCCn2ccnc2)c(=O)c2cc3c(cc21)OCO3	9410862	YFCKTKOMIGGGIC-SFHVURJKSA-N	499.593	2.005	0	40	JEAB	
C[C@@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C(N)=O)c2C1	9446330	LZGWYGWMCSMOCV-CYBMUJFWSA-N	463.581	2.245	0	40	JEAB	
COc1ccccc1N1CCCn2c1nc1c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n1C	9519174	VFLNROAZZVUOGI-UHFFFAOYSA-N	475.505	2.191	0	40	JEAB	
O=C(Cn1nnc(-c2ccc(Br)cc2)n1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	9576826	DBYWMHLRZZZDSV-GOSISDBHSA-N	490.383	2.319	0	40	JEAB	
COc1ccc(C(=O)NCC(=O)N(C)C)cc1S(=O)(=O)Nc1ccc(Br)cc1	9596354	NFIQYKQTIAVRCE-UHFFFAOYSA-N	470.345	2.077	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccccc2CN2CCCC2)c1	9640913	QXOQXHYLXDNOFO-UHFFFAOYSA-N	486.638	2.299	0	40	JEAB	
CCOc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)O)cc1OCC	9724162	QKQSAACNCXOJNZ-AOMKIAJQSA-N	494.566	2.002	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)NC[C@H]3COc4ccccc4O3)nnc2N2CCOCC2)cc1	9783205	VBDXEWXGSUZPFG-IBGZPJMESA-N	481.578	2.461	0	40	JEAB	
CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1cnn(Cc2ccccc2)c1	9863102	NRTXIOKNVZMMCG-UHFFFAOYSA-N	483.594	2.023	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)CC1	12140710	GOVBMEQEIZFLDN-UHFFFAOYSA-N	476.489	2.199	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CCC(=O)NC(=O)c1ccc(C(C)(C)C)cc1)c(=O)n2CC(C)C	12603873	HHWSZPQINPLDJV-UHFFFAOYSA-N	497.596	2.306	0	40	JEAB	
CCCCN(C(=O)CNc1cc(C(=O)OC)ccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12775510	DZRWNFAQHHMQBW-UHFFFAOYSA-N	497.527	2.338	0	40	JEAB	
O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1	13503110	CZTRQTHDKVPNRG-UHFFFAOYSA-N	459.499	2.042	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1	14595087	SEILEMWKUOVXBU-UHFFFAOYSA-N	452.485	2.002	0	40	JEAB	
CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(Cc3cc(C=O)ccc3OC)c2=O)cc1	16916803	UAAAYIRCPOJUPE-UHFFFAOYSA-N	457.486	2.310	0	40	JEAB	
COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)CC2)c1	23058162	YDZSMBNNYGQQFI-UHFFFAOYSA-N	485.484	2.134	0	40	JEAB	
O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1	23190788	STNGMSJFYMYOMX-UHFFFAOYSA-N	499.589	2.375	0	40	JEAB	
O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(CCN2CCCC2)CC1	23257639	PZFLIYYBWXSUIO-UHFFFAOYSA-N	475.442	2.288	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C(=O)C4CC4)CC3)cc2)cc1C	24763256	NKTIBBNKIGIHEN-UHFFFAOYSA-N	455.580	2.476	0	40	JEAB	
O=C(C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1	32088471	GJCXIGFIJRTGDE-INIZCTEOSA-N	457.430	2.103	0	40	JEAB	
COc1cccc(NC(=O)CN(C)C(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c1	32964270	MITSQDAITIAXGF-SFHVURJKSA-N	469.538	2.201	0	40	JEAB	
CCN(C(=O)CN(C)Cc1c(F)cccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	57347232	FWILBIANVAIPOD-UHFFFAOYSA-N	473.936	2.445	0	40	JEAB	
O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O	97097002	AVVPESUWSTXHHQ-XDHOZWIPSA-N	476.514	2.111	0	40	JEAB	
COc1ccc(OCCNC(=O)C2=C(C)c3cc(OC)c(OC)cc3N(C)S2(=O)=O)cc1	224580978	LLANGAMVJMOPMA-UHFFFAOYSA-N	462.524	2.418	0	40	JEAB	
COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCOCC1)CC2=O	253394174	AQTNZCGZFFUZEC-CJNRHSBSSA-N	485.625	2.234	0	40	JEAB	
O=C(COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1)Nc1ccc(F)cc1	408616372	YEKOXYOHBWAZLJ-IIBYNOLFSA-N	455.486	2.491	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)c1	409140088	PVLATTMLLDTDSH-UHFFFAOYSA-N	463.556	2.494	0	40	JEAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cc2ccccc2)CCO1)N1CCOCC1	585283886	IOKAVUXRSJUMCU-VWLOTQADSA-N	456.514	2.294	0	40	JEAB	
COc1ccc(CC(=O)N2CCC3(CCCCOCCCNC(=O)[C@H](C)NC3=O)CC2)cc1C	643564187	TZEIHWMHVBQNRI-FQEVSTJZSA-N	473.614	2.366	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	680296	UOANBCQBXVSXAG-QUYTYNJFSA-N	497.573	2.475	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccccc2)(C(F)(F)F)C(=O)N3)cc1C	1859535	GQAZQRRHFHLMQU-OAQYLSRUSA-N	458.396	2.282	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1	2132252	XCSBOTNCFSCJRX-UJAPCULTSA-N	497.935	2.442	0	40	JEAB	biogenic
O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCCCN1CCOCC1	2973731	KUURWFLYEXOITP-UHFFFAOYSA-N	469.405	2.440	0	40	JEAB	
O=C(Nc1ccnn1Cc1ccccn1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	8726459	BBMKLAFIXRGINR-UHFFFAOYSA-N	461.931	2.253	0	40	JEAB	
CCOc1ccc([C@H](C(=O)NCCOC)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1	8995085	ALGHLJIGAFWWMG-XMMPIXPASA-N	486.569	2.178	0	40	JEAB	
O=C(CSc1nnc2ccccn12)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	9465737	SFDBPLONMRUPKU-UHFFFAOYSA-N	458.503	2.348	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCc2cccnc2)c(C)c1	9715284	ZNNDLZUPGIRGGI-OAQYLSRUSA-N	472.611	2.373	0	40	JEAB	
O=C1C[C@H](N2CCC(N3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc2c(c1)OCO2	9906800	HTJGHVARIQKJNF-QFIPXVFZSA-N	480.540	2.473	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccccc2OC)n2nnnc2N1	10232340	RQZCJVOVIASMGM-IBGZPJMESA-N	451.439	2.024	0	40	JEAB	
COc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(CSc2nccc(C)n2)cc1=O	10254980	PYWFPTPNIAKQSX-UHFFFAOYSA-N	454.508	2.293	0	40	JEAB	
Cc1ccc(OC[C@@H](O)Cn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10386147	LPCLUBLCFAJPFY-IBGZPJMESA-N	463.538	2.103	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(N2CCCC2=O)c1	12616052	KLBKIYWFIUAUON-HNNXBMFYSA-N	459.524	2.280	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)NCCOc3ccccc3OC)n2c1	12896888	VOUUWNRGGCWMTQ-UHFFFAOYSA-N	493.611	2.056	0	40	JEAB	
COCCCN(C(=O)CN(C)C1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12940466	IYSMHLBYMJFPHZ-UHFFFAOYSA-N	471.602	2.191	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(F)c3)CC2)cc1OC	13085458	KNOVIDLUGBWGPI-NRFANRHFSA-N	471.529	2.311	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCN(c3ncccn3)CC2)c1	13117592	FYRDNZUSUKLMKN-UHFFFAOYSA-N	466.567	2.062	0	40	JEAB	
CCOc1ccccc1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12	16045238	LICDNAMFPNDJPP-UHFFFAOYSA-N	457.508	2.200	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1OC	16188031	JTNPKHMHVRGAGN-UHFFFAOYSA-N	486.930	2.412	0	40	JEAB	
CCOc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1	17315819	YUXPNGJNDQWGDR-UHFFFAOYSA-N	469.563	2.067	0	40	JEAB	
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	20110578	RZBXTRPLBRSIIY-UHFFFAOYSA-N	494.573	2.426	0	40	JEAB	
O[C@H](COc1ccc2c(c1)CCC2)CN1CCN(C[C@@H](O)COc2ccc3c(c2)CCC3)CC1	23006853	ATQXEYLKEGRIMQ-WMPKNSHKSA-N	466.622	2.461	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN(C(=O)CN2CCN(Cc3ccsc3)CC2)CC1	29157180	MSQUCHHUZOBJGZ-UHFFFAOYSA-N	469.655	2.211	0	40	JEAB	
O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)NC(=O)NCCc1cccs1	32764685	XVBZUHJAZVXZLF-FQEVSTJZSA-N	456.568	2.397	0	40	JEAB	
O=C([C@H]1CN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c2ccccc2O1)N1CCOCC1	32788112	JKDSTTMTYSAERI-HSZRJFAPSA-N	488.544	2.390	0	40	JEAB	
O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CC1	40155987	FZWCZLYKYXKSKI-UHFFFAOYSA-N	478.332	2.469	0	40	JEAB	
COC(=O)c1ccc2[nH]c(CO[C@H]3CN(Cc4ccc(S(C)(=O)=O)cc4)C[C@H]3F)nc2c1	96112388	KIHFVJAOERYJKK-XLIONFOSSA-N	461.515	2.492	0	40	JEAB	biogenic,in-vitro
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222616955	HSZUXPVYMLEPAU-INIZCTEOSA-N	493.557	2.264	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224206394	BTDRSIMNIZDRKH-FQEVSTJZSA-N	489.594	2.433	0	40	JEAB	
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1)S(C)(=O)=O	225486047	OSCIRLNAJVTKOO-UHFFFAOYSA-N	469.560	2.261	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCN(c2ccccc2F)CC1	408601012	DLTBDYNWMZOAJO-UHFFFAOYSA-N	497.976	2.228	0	40	JEAB	
O=C(NCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1	408615965	UXHVCIZWJHYFOH-QGZVFWFLSA-N	470.957	2.394	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	408656750	IZGFBACDHMNMIB-FGAFXAAGSA-N	456.495	2.017	0	40	JEAB	
C[C@@H]1COc2ccc(Cl)cc2C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](c2ccccc2)C(=O)N1C	643555736	ZXSHUAKSWOYQMD-IBZMOEQTSA-N	487.940	2.400	0	40	JEAB	
Cn1nc2c(c1C(=O)NCc1ccccc1)C[C@@H](CNC(=O)Cc1noc3ccccc13)OC2	1614940873	RVHQFILRCWOALU-KRWDZBQOSA-N	459.506	2.292	0	40	JEAB	
O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1	1325734	ZOYYDEVCVQPGHG-UHFFFAOYSA-N	478.621	2.248	0	40	JEAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O	2616901	VLOCKSXWVUZUBN-BVZFJXPGSA-N	498.605	2.173	0	40	JEAB	
O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ccccn2)CC1	2689047	APGYWENGIMQFNZ-MSOLQXFVSA-N	492.026	2.378	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccc(C)cc3)n2N)c1	3323121	TZVKQDXEVACXNY-UHFFFAOYSA-N	488.639	2.406	0	40	JEAB	
COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccnc2)cc(OC)c1OC	8662333	WHJGKYMUZBYMGY-VCBZYWHSSA-N	455.389	2.211	0	40	JEAB	
CN(C[C@H]1COc2ccccc2O1)C(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2	9245328	UHZYBOYBPAZOHP-KRWDZBQOSA-N	476.551	2.205	0	40	JEAB	
COC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1	9325351	YHFCWQZLQXFLSS-UHFFFAOYSA-N	485.971	2.427	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)N[C@H](C)c1ccc(OC)c(F)c1)c(=O)n2Cc1ccccc1	9338261	RFQGMYYQXBLDHL-MRXNPFEDSA-N	479.512	2.453	0	40	JEAB	
O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccc2c(c1)OCO2	9518631	JVHFUGFSGGBTIS-UHFFFAOYSA-N	462.434	2.415	0	40	JEAB	
COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)C)cc1	9544556	DEBGBKSYFRVWPA-NRFANRHFSA-N	475.567	2.109	0	40	JEAB	
Cn1c(Cc2cccs2)nnc1SCC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O	9578645	USTHWYFYJYFKCY-HXUWFJFHSA-N	456.553	2.058	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc(F)cc2C)CC3)cc1	9708498	OBGKPHFUIZDJHG-UHFFFAOYSA-N	484.571	2.345	0	40	JEAB	
CN(c1ccc(OCC(=O)N2CCN(c3ncccn3)CC2)cc1)S(=O)(=O)c1cccs1	9783242	LFWKKUUKUQIECK-UHFFFAOYSA-N	473.580	2.091	0	40	JEAB	
CC(C)C[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1	9951726	LLBPSRCKBCZBTQ-CQSZACIVSA-N	484.928	2.275	0	40	JEAB	
C[C@@H](OC(=O)C1=COCCO1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12540360	DXABJIZFEHUHQQ-CYBMUJFWSA-N	458.920	2.273	0	40	JEAB	
COc1ccc(-c2nc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)sc2C)cc1	13040698	SHDVKIUYCBRLBX-UHFFFAOYSA-N	468.539	2.293	0	40	JEAB	
O=C(CN(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1)NCc1ccco1	13503157	IFPDYMDGWOEOFC-UHFFFAOYSA-N	463.462	2.186	0	40	JEAB	
COc1cccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(C(=O)c3ccco3)CC2)c1OC	13504544	VWGOSEUJFZTNSL-DYESRHJHSA-N	482.541	2.010	0	40	JEAB	
CC(C)c1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2C)s1	13956727	SRMHGFPNNVFKBY-UHFFFAOYSA-N	475.556	2.180	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)ccc1OC	14242864	WHDMGPIJVHJWQO-OAHLLOKOSA-N	489.550	2.256	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)c2cccc(Cl)c2)cc1	19943109	GPSBBROBZPGFAK-UHFFFAOYSA-N	482.002	2.382	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)c(C)c1	20004902	YJGXCGSQKGMYJK-QHCPKHFHSA-N	473.639	2.340	0	40	JEAB	
COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(OC)c(Cl)c3)c2N)c(OC)c1	20575001	LWKJKJUQSTYOTO-UHFFFAOYSA-N	460.878	2.431	0	40	JEAB	
COc1ccc(CCN2C[C@@H](C(=O)OCC(=O)N(C)Cc3ccccc3)CC2=O)cc1OC	32957327	VUOWAYALVGQPDK-FQEVSTJZSA-N	454.523	2.297	0	40	JEAB	
Cc1cccc(N2CCN(CC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)C[C@@H]2C)c1	58163300	LKUGFSXMJNDWIL-NRFANRHFSA-N	456.612	2.039	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	59418493	XNUAXLUVDFJUSL-UHWDDTASSA-N	467.547	2.466	0	40	JEAB	
Cc1ccccc1-c1cc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c2cnn(C(C)C)c2n1	62572079	MKGGVRQXAPJGRX-UHFFFAOYSA-N	484.626	2.295	0	40	JEAB	
CCCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)cc(C(C)C)nc21	70020004	DTFIJGGSDHVWAW-UHFFFAOYSA-N	484.601	2.418	0	40	JEAB	
Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cc(C)n(C)n3)cc2)[C@H]1CO	72321218	PPCARXKEZGNMBW-WIYYLYMNSA-N	455.540	2.207	0	40	JEAB	biogenic,in-vitro
COc1cc(C(c2c(O)c(=O)cc(C)n2C)c2c(O)c(=O)cc(C)n2C)cc(OC)c1OC	96115405	NWXQUGYVYURFJQ-UHFFFAOYSA-N	456.495	2.318	0	40	JEAB	biogenic
COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@H]4C(=O)N(CCC(=O)O)C(=O)[C@H]34)[C@H]12	101175332	IPTGDWJZBSSHEZ-WFUWJWIKSA-N	486.571	2.393	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(OC)c(C)c2C)cc1S(=O)(=O)N1CCOCC1	224069970	HKOLYGZWGLNSGJ-UHFFFAOYSA-N	470.569	2.142	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1C(=O)N1CCCC1	224560346	PHBQHORYYWERFS-UHFFFAOYSA-N	473.595	2.242	0	40	JEAB	
C=C(C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C)C(C)(C)O	257371710	XTSYLJLNVWBIFH-SILDMHEKSA-N	492.653	2.020	0	40	JEAB	biogenic,in-vitro
COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2nnc(C)s2)C3=O)c(OC)c1	408690913	XEAYZWDHTXNKEJ-UHFFFAOYSA-N	482.474	2.460	0	40	JEAB	
Cc1cc(I)ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1C	409216789	OMIOZXKTBVSHKU-UHFFFAOYSA-N	487.367	2.291	0	40	JEAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	575424594	BOZRJXXOWISOSN-GOSISDBHSA-N	452.554	2.032	0	40	JEAB	
Cc1cccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(F)cc(F)c4)C3)CC2)c1	585283748	ULFMMZAWFSCBQF-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
O=C(N[C@@H](c1ccccc1)c1nn[nH]n1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	622611827	LSRNXGCZYQTWQW-NRFANRHFSA-N	460.519	2.471	0	40	JEAB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)s1	1769932	VPNSFOPFDHOCJQ-UHFFFAOYSA-N	471.520	2.136	0	40	JEAB	
CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2	8708527	MONCMIYCZDZKIB-DJJJIMSYSA-N	473.507	2.049	0	40	JEAB	
CCCCn1cnc2c1c(=O)n(CC(=O)Nc1c(C)nn(C)c1C)c(=O)n2Cc1ccccc1	8720003	IXAAJAZOTUEHQC-UHFFFAOYSA-N	463.542	2.197	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccccc1C(=O)NCc1ccco1	9533640	XNEQEUBQPVRQEE-VWLOTQADSA-N	474.473	2.378	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1	9613582	LACCFIJLUFKTBA-UHFFFAOYSA-N	493.593	2.497	0	40	JEAB	
CCOc1ccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2cccnc2)cc1	9662946	XEUQMDBUGXGSRG-GOSISDBHSA-N	487.607	2.466	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3Cl)CC2)cc1	9778473	HGEZKPQJDJPVQR-UHFFFAOYSA-N	464.975	2.316	0	40	JEAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	9834250	SEIIXESJEPCWPA-UHFFFAOYSA-N	469.567	2.046	0	40	JEAB	
CCOc1cc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)ccc1OCC(=O)N1CCOCC1	10224550	JLFQKXKMFPSAIV-GOSISDBHSA-N	479.537	2.395	0	40	JEAB	
CCn1c(CSc2ccc(S(=O)(=O)N(C)C)cn2)nc2cc(S(=O)(=O)N(C)C)ccc21	11269005	OGMMZICZMDOZGG-UHFFFAOYSA-N	483.641	2.244	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCCN(Cc3ccc(C)cc3)CC2)cc1	12779211	AAZREDPBRXPJNX-IBGZPJMESA-N	472.611	2.355	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1OC	12893623	UNZPDNBUXAHTGB-INIZCTEOSA-N	491.566	2.252	0	40	JEAB	
C[C@H](OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)C(=O)NC1CCCCC1	14253771	NZNPPNKOEQSUJR-ZACQAIPSSA-N	452.573	2.479	0	40	JEAB	
Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NCCc2ccccc2)c1	17026637	FFCBIVWJXZPSCP-UHFFFAOYSA-N	490.589	2.303	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1	20032977	XZBMVAUKXQYXCN-UHFFFAOYSA-N	487.603	2.062	0	40	JEAB	
Cc1cccc(C)c1-n1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccccc2c1=O	21629517	AALCJWMWTQQRDR-HNNXBMFYSA-N	491.573	2.346	0	40	JEAB	
O=C(NCCN1CCN(c2ccccc2)CC1)C(=O)Nc1cccc(S(=O)(=O)C2CCCC2)c1	32937417	FIOOZGNITPGPKF-UHFFFAOYSA-N	484.622	2.280	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1C)c1ccc2c(c1)OCO2	44885755	XEOGOCJZKIYUGX-UHFFFAOYSA-N	456.524	2.382	0	40	JEAB	
Cc1noc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)n1	58296845	JIASPEFDSQJJMT-STQMWFEESA-N	456.952	2.192	0	40	JEAB	
COc1cccc(CN2Cc3ccccc3[C@]23CO[C@@H](C(=O)NCCN2CCOCC2)C3)c1	96143947	ONHOUVPMMDKVRP-RSXGOPAZSA-N	451.567	2.144	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223407956	RDBMIUHMBNVABW-FQEVSTJZSA-N	494.589	2.001	0	40	JEAB	
C[C@H](C(=O)NCc1ccccc1CN1CCOCC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	225418492	OPSMAULQTNLKGJ-MRXNPFEDSA-N	467.538	2.268	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)cc1Cl	226062060	GSYHFUYVGKOAMN-UHFFFAOYSA-N	490.003	2.214	0	40	JEAB	
CS(=O)(=O)CCC(=O)N1CCC([C@@H]2C(=O)Nc3ccc(C(=O)NC4CCCC4)cc32)CC1	2055771857	FFKURHUEHJXMTL-NRFANRHFSA-N	461.584	2.068	0	40	JEAB	
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@@H](c1ccccc1OC(F)F)NS2(=O)=O	3240786	FSDMHBYAZDDIHJ-CYBMUJFWSA-N	473.401	2.357	0	40	JEAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)O	4534326	OJBXRIGCBKNSQC-UXHICEINSA-N	469.538	2.051	0	40	JEAB	
Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2	8748899	UFEIBQZEWPTKPS-JMIUGGIZSA-N	464.526	2.317	0	40	JEAB	
O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccc2c(c1)OCO2	9578373	IOHYJFMMKINUHH-UHFFFAOYSA-N	490.545	2.234	0	40	JEAB	
CCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)s1	9673837	XKVLZHCHSDHTDR-UHFFFAOYSA-N	494.555	2.170	0	40	JEAB	
CC[C@H](OC(=O)[C@@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9779075	SJJHJPKLIXLVHQ-MOPGFXCFSA-N	493.607	2.146	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	9983551	NUPGBNIKNYEDLJ-GJZUVCINSA-N	495.601	2.158	0	40	JEAB	
NC(=O)c1nsc(C(=O)N(c2ccccc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(O)cc2)c1N	12473870	KPANFNWENXWFEO-PXNSSMCTSA-N	495.561	2.213	0	40	JEAB	
COC(=O)C1=C(C)N([C@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccc(F)c(Br)c1	12913912	MLAMAKWKWHFDQN-XHDPSFHLSA-N	461.309	2.289	0	40	JEAB	
C[C@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1)[C@H](c1ccccc1)N1CCOCC1	14086528	RRFKCVWRGREDBT-SQJMNOBHSA-N	450.583	2.023	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c(OC)c1	14242918	CVDMOZBYIYZFLF-GOEBONIOSA-N	470.478	2.034	0	40	JEAB	
CCC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC1)C2=O	14248599	PPFUQURTBPZYQY-UHFFFAOYSA-N	474.627	2.330	0	40	JEAB	
COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1	17043421	RJEDLDLQIZJYIV-UHFFFAOYSA-N	465.597	2.182	0	40	JEAB	
C[C@H](NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cccc(Cl)c1	17908722	VEPQCKLZNVJTSP-SUMWQHHRSA-N	456.973	2.296	0	40	JEAB	
Cc1cccc(N2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c1	20517720	ODVQLXGKARNUNG-SYSFZUQMSA-N	466.925	2.147	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(CC(=O)N(C3=CCCCC3)C3CC3)CC2)c1	35354974	AQLQTJGMGKHINS-UHFFFAOYSA-N	463.600	2.459	0	40	JEAB	
COc1ccc(Cl)cc1N1C[C@H](C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1=O	49595383	RDDGAYGELPJUTO-OPAMFIHVSA-N	499.951	2.212	0	40	JEAB	
CCCn1c(CN(C)CC(=O)Nc2ccc(O)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21	62581414	RMQGHICDMJKMGU-UHFFFAOYSA-N	459.572	2.473	0	40	JEAB	
COc1ccccc1-c1ccc(=O)n(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1	72400653	LIGBJOZXHAISEA-GOSISDBHSA-N	453.520	2.139	0	40	JEAB	
Cn1ccnc1[C@](O)(CCNC(=O)c1cccc(-c2cnc3[nH]c(=O)n(C)c3c2)c1)C(F)(F)F	95945826	CIVIWGWOIIQUSK-OAQYLSRUSA-N	474.443	2.232	0	40	JEAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccccc1)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	101385730	GDNWOYJJJWTRJJ-YWIBANCPSA-N	457.490	2.235	0	40	JEAB	
COc1ccc(-c2nnc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)s2)cc1	222754085	LNUQJVFBCOZEDI-UHFFFAOYSA-N	462.509	2.347	0	40	JEAB	
COc1cc(CNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc(OC)c1OC	223243460	QIEBHXMGQRVXHB-CQSZACIVSA-N	452.529	2.192	0	40	JEAB	
CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)COC)CC2=O	253399268	ISTHSIMTQAIPMV-XIIKJZGZSA-N	471.598	2.333	0	40	JEAB	
Cc1nn(C)c(C)c1CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257291723	QIIVALDIIGRQFD-URXFXBBRSA-N	467.614	2.040	0	40	JEAB	
CNC(=O)c1cccc([C@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccccc3F)CCN2C)c1	257302653	SDSKXELCZJEBQE-OAQYLSRUSA-N	454.546	2.138	0	40	JEAB	
CN1CC2(CCN(C(=O)c3ccc(Cl)cn3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	643574418	WJCXABPBXBDNBR-LEWJYISDSA-N	487.984	2.163	0	40	JEAB	
CCN1CCN(c2nc3c(c(O)nc(=O)n3C)n2CCSc2nc3ccccc3s2)CC1	1273683	DRAGMAXXAPIIOD-UHFFFAOYSA-N	471.612	2.380	0	40	JEAB	
COc1ccc(/C=C/c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)CCC(=O)O)[C@H]2C(=O)N3)cc1	8296807	CENYUPLHBFSAFZ-AMZQEUFUSA-N	463.490	2.382	0	40	JEAB	biogenic,in-vitro
COc1ccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1S(N)(=O)=O	9120637	IEQOFZIQRRFLAB-UHFFFAOYSA-N	475.548	2.073	0	40	JEAB	
O=C(C(=O)N1CCN(c2ccccc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12	9518891	UVRYRRIAEYITRX-UHFFFAOYSA-N	460.534	2.032	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)c1	9781139	SREQUWGGTBLVPD-QHCPKHFHSA-N	470.551	2.049	0	40	JEAB	
CCc1ccccc1NC(=O)CNC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	9882741	AYAXQGROTHZODS-UHFFFAOYSA-N	454.552	2.165	0	40	JEAB	
CCOC(=O)c1cc(CC)sc1NC(=O)CN(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9884532	BCNGUVBSEVZRKZ-UHFFFAOYSA-N	485.566	2.043	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NCc1cccnc1)n2C[C@H](O)COc1ccc(Cl)cc1Cl	10386372	SNZIECLDAYHFIG-AWEZNQCLSA-N	491.335	2.177	0	40	JEAB	
CCOc1nc(NC(=O)NS(=O)(=O)Oc2cccc(C(=O)OC)c2)nc(-c2ccccc2)n1	12412540	RMOZYIDTRMBITO-UHFFFAOYSA-N	473.467	2.169	0	40	JEAB	
Cn1c(Cc2nnn(Cc3ccc(Cl)cc3Cl)n2)nn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S	12427796	PQRJWRPBBAWIQP-IFIJOSMWSA-N	482.353	2.139	0	40	JEAB	
CCOc1ccc(C(=O)CCC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)cc1	12916633	SUXCOOULRRBJMF-UHFFFAOYSA-N	460.552	2.386	0	40	JEAB	
O=C(Cn1c(=O)oc2ccccc21)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	17188073	MVVLCAJSVBQRMP-UHFFFAOYSA-N	470.334	2.434	0	40	JEAB	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c1	20494694	SOCSCSKYIFAZQA-KRWDZBQOSA-N	480.612	2.253	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)NCCN2CCN(c3ccccc3)CC2)ccc1OC	31538837	YFHAVHDWLHKKOR-UHFFFAOYSA-N	474.627	2.278	0	40	JEAB	
CC[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2	40156973	SDDMCTLKIADDNS-QGZVFWFLSA-N	462.524	2.117	0	40	JEAB	
O=C(NC1CCCCC1)[C@H]1N(C2CC2)C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@@H]3C=C[C@@]12O3	100431877	IMZNZOVDLMPSLS-VOSKCVMKSA-N	455.580	2.126	0	40	JEAB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)c1	138643082	PDQVHRLYUXWRKA-OAHLLOKOSA-N	455.467	2.197	0	40	JEAB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	245231621	GTKSQXWEKXVIIJ-BZAPRNKSSA-N	457.530	2.018	0	40	JEAB	
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)C4CCOCC4)CC3)n2)[nH]n1	257274900	NNCVFMMKHTXLEF-UHFFFAOYSA-N	482.633	2.211	0	40	JEAB	
CCc1nc(C)c(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)[nH]1	257307895	TUOFVQNJTYNMGO-RUZDIDTESA-N	473.593	2.234	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O	408652691	GTJBDJWHPVYFRV-CYBMUJFWSA-N	479.411	2.389	0	40	JEAB	
COC(=O)COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1	523624403	HYKHBQCFTRYKJB-UHFFFAOYSA-N	450.488	2.417	0	40	JEAB	
COc1ccc(CNC(=O)CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)cc1	524729603	AFRNJRFLAQXNMQ-IBGZPJMESA-N	496.516	2.331	0	40	JEAB	biogenic
CC(C)COc1ccc(-c2nc3s/c(=C\c4ccc(OCC(N)=O)cc4)c(=O)n3n2)cc1	2695948	KPHNKJVGYCJQLH-ODLFYWEKSA-N	450.520	2.265	0	40	JEAB	
Cn1ncc(Cl)c1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	2751902	XKALKHBNVPVATP-UHFFFAOYSA-N	456.962	2.458	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1	8613937	LECHQEDZPAJUBI-UHFFFAOYSA-N	457.533	2.338	0	40	JEAB	
COc1ccc(C)cc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CCN2CCCCC2)c(=O)n1C	8778495	RYYMUZHUHXSRPT-GOSISDBHSA-N	466.586	2.487	0	40	JEAB	
CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCN2CCCC2=O)s1	8912383	CHZJEYFWZPGRJM-UHFFFAOYSA-N	478.017	2.457	0	40	JEAB	
C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	9207654	ORYQLROTSHGHKQ-FQEVSTJZSA-N	474.602	2.259	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N2CCc3ccccc3C2)c1	9284872	FXZFVYIQKORESH-UHFFFAOYSA-N	471.579	2.279	0	40	JEAB	
COc1ccc(Cn2c(C)c(C)n3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1	9713028	OOQAICUKAKGVLD-UHFFFAOYSA-N	464.570	2.309	0	40	JEAB	
COc1cccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccccc2)c1	9743333	CIANMPALSZPWSM-LJQANCHMSA-N	459.568	2.061	0	40	JEAB	
C[C@@H](Oc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9992769	UWISQWGNUUFFJO-QGZVFWFLSA-N	473.551	2.240	0	40	JEAB	
CCc1ccc(NC(=O)Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)cc1	12413380	BXALPGAQHWSJLU-UHFFFAOYSA-N	463.538	2.231	0	40	JEAB	
C[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc(N2CCOCC2)cc1	12634746	IRRZXBBPYKVVFY-KRWDZBQOSA-N	472.542	2.038	0	40	JEAB	
Nn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1cccc(F)c1	13133943	SIWOTTKRYZDYPV-GOSISDBHSA-N	475.571	2.106	0	40	JEAB	
CCOc1cc2c(cc1CNC(=O)CN1C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C1=O)O[C@@H](C)C2	13164753	CRDUDBPZRQNWFN-HWRSSNJWSA-N	481.505	2.221	0	40	JEAB	
CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](C)C(=O)O)CC1	15958420	AAMBWUDHMWGQJO-SLTXQBBLSA-N	459.609	2.145	0	40	JEAB	biogenic
Cc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccc(F)cc2)cc1	22934703	RWESVPFZRLPJRU-UHFFFAOYSA-N	462.591	2.083	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCNC(=O)c2ccccc2SCc2noc(C)n2)cc1	23013069	LLNWLLCPRWYBEC-UHFFFAOYSA-N	462.553	2.387	0	40	JEAB	
C[C@]1(c2ccccc2Cl)NC(=O)N(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O	23881280	KZTHGBCCXVGZEQ-OAQYLSRUSA-N	463.943	2.328	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCSc2nc3ccccc3c(=O)n2CCCO)cc1	25058469	UAYFCMHAPHQXQK-UHFFFAOYSA-N	463.581	2.200	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1	25452328	KBVFTNPQYOSTPU-UHFFFAOYSA-N	481.577	2.162	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)Nc1c(O)cccc1C(=O)O	31159773	IVYXJYNRIKSGRV-IEBWSBKVSA-N	469.494	2.180	0	40	JEAB	biogenic,in-vitro
CN(C)CCNC(=O)CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1	31816465	GITYQIIQYNOUTN-SANMLTNESA-N	493.608	2.168	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(F)cc4F)c(=O)c3s2)C1	33141194	YFHXZAAOENTJHB-LBPRGKRZSA-N	476.509	2.122	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1cc(Cl)ccc1-n1cncn1	35343770	UTNHYRWRPFZLCL-UHFFFAOYSA-N	474.974	2.007	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2CCCN2C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1	40146725	YMZNCEMCSGZASH-HNAYVOBHSA-N	451.479	2.407	0	40	JEAB	
COC(=O)c1sc(S(=O)(=O)Nc2ccc(-n3cncn3)c(F)c2)c(C(=O)OC)c1C	48344515	AQHLNGMZJUNYNN-UHFFFAOYSA-N	454.461	2.150	0	40	JEAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3ccc(C)cc3)nc12	48988842	XFOHTFYHOGCRDP-KRWDZBQOSA-N	476.537	2.063	0	40	JEAB	
Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(S(C)(=O)=O)ccc21	100859740	QCNIAOGTNZMWPB-MRCUWXFGSA-N	479.605	2.169	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O	100902052	ULMQOLXBKPUMKD-IDWWIKILSA-N	462.574	2.444	0	40	JEAB	
COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	104709046	BHXXJNAYAGRHOP-GJZGRUSLSA-N	480.521	2.191	0	40	JEAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1C[C@@H]3C[C@H](C1)Cn1c3cccc1=O)cn2CC(=O)O	217543783	QQHRXMAEXRTSJD-USGALAMMSA-N	451.479	2.141	0	40	JEAB	
COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCCN2CCOCC2)cc1	222962237	WZPRHIZOIDUAAJ-FQEVSTJZSA-N	499.608	2.121	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccc2c(c1)OCCO2	224774592	RCIWCKBJQIANAM-UHFFFAOYSA-N	459.568	2.136	0	40	JEAB	
Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O	408660655	UYFFLFGLFQPVIK-LJQANCHMSA-N	495.532	2.483	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3cccc(C)c3)CC2)C[C@@](O)(COc2cccc(F)c2)C1	585284626	YWPTXDPHZHPXMS-MHZLTWQESA-N	485.600	2.440	0	40	JEAB	
Cc1c(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)c(=O)n(-c2ccccc2)n1C	1540407258	NIOKPPLZCKVELG-UXHICEINSA-N	450.495	2.195	0	40	JEAB	
C[C@H](NC(=O)NCc1cccc([C@@]2(C)NC(=O)NC2=O)c1)c1nc(-c2cccc(F)c2)no1	1630834109	NMDWRNDECNKHDJ-AMXDTQDGSA-N	452.446	2.491	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccn(CC)n3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2786860	DBLKHKSERODQAB-ITICKHJUSA-N	452.536	2.023	0	40	JEAB	
O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCC(=O)N1CCc2ccccc21	3299022	PDFFDMMRSRRCKK-UHFFFAOYSA-N	488.562	2.429	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)COC(=O)c1ccccc1NS(C)(=O)=O	3404427	RBLHZHZXJHPGMB-UHFFFAOYSA-N	498.355	2.041	0	40	JEAB	
COc1ccc(/C=C/C(=O)Nc2nnc(C3CC3)s2)cc1S(=O)(=O)N1CCOCC1	3438017	AHOPRNCLDIKZIX-XVNBXDOJSA-N	450.542	2.097	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)c1	9223814	FGGAUZRQODWIPQ-GOSISDBHSA-N	492.642	2.283	0	40	JEAB	
CN(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	9410774	PQVIRWRUSYMIAO-YPMHNXCESA-N	466.810	2.266	0	40	JEAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1ccc2c(c1)OCCO2	9442883	KLUBPZFBHDEOPN-UHFFFAOYSA-N	454.526	2.139	0	40	JEAB	
COc1ccc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)cc1S(=O)(=O)N1CCCCC1	9545409	HEQBUJIYSIQJCX-VQHVLOKHSA-N	471.583	2.022	0	40	JEAB	
COc1cccc(NC(=O)Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1	10076479	UHGLUEDUDQJRQL-UHFFFAOYSA-N	480.594	2.446	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccccc1OC	10157525	QYNHDSBPQVQVPB-YADHBBJMSA-N	466.538	2.232	0	40	JEAB	
CN(CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Cc1cnn(Cc2ccccc2)c1	10206620	RMQBDAQDQIHOND-UHFFFAOYSA-N	485.585	2.035	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)c1ccc(F)c(F)c1	11396033	BAICYMCCXJISQX-AWEZNQCLSA-N	482.505	2.480	0	40	JEAB	
COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1	11906059	PUFJFRLAOSRPHW-UHFFFAOYSA-N	472.928	2.302	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@H]1CCN(Cc3ccccc3)C1)n2C	14043266	NMLHLMNPQUKAHO-IBGZPJMESA-N	469.611	2.147	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(NC(C)=O)cc3)CC2)cc1OC	15445275	WEBFYUDMMHIYDV-UHFFFAOYSA-N	493.607	2.287	0	40	JEAB	
O=C(c1ccccc1I)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	16179839	FQRGPOGOVDPXIB-UHFFFAOYSA-N	480.331	2.319	0	40	JEAB	
CCCCOCCOCCOCCOCC(O)COCCOCCOCCOCCCC	16639104	RZUAWLQHRPFRND-UHFFFAOYSA-N	468.628	2.080	0	40	JEAB	
O=S(=O)(c1cccs1)N1CCN(C[C@H](O)COc2cccc(Br)c2)CC1	23485556	FBXYXPFWAZXNPC-HNNXBMFYSA-N	461.403	2.257	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(CN(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)n1	24829991	GRWVCXGDOHDSLH-QGZVFWFLSA-N	470.603	2.311	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cnn(-c4ccccc4)c3)c2)CC1	25057009	PTOFTTYNPGOFCI-UHFFFAOYSA-N	468.535	2.082	0	40	JEAB	
COc1ccc([C@H](CNC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)N2CCOCC2)cc1	34858953	RTMFVFGGPFQUMG-JDITYXQVSA-N	486.613	2.322	0	40	JEAB	
CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ncccn3)CC2)cc1	67870880	MYHIOIMRHHWARG-WPFOTENUSA-N	477.613	2.333	0	40	JEAB	biogenic,in-vitro
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1	104802406	LTZCJQGFFYPGAT-DXIAGULZSA-N	455.536	2.052	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222415085	POUUDFCNBPYNQG-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224387659	DWDCXSKKWKPQLI-LJQANCHMSA-N	475.542	2.304	0	40	JEAB	
COC(=O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1Cl	225083887	MTAQJIBQGPDYFJ-UHFFFAOYSA-N	472.972	2.130	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cc1	3288583	LCVHPDUMEWHLOC-UHFFFAOYSA-N	473.454	2.482	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3cccs3)n2N)c1	3345518	GDQSTZRJPKSDBZ-UHFFFAOYSA-N	480.641	2.159	0	40	JEAB	
CCN1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2Cl)CC1	9096780	AMIZHYFZAGGCEV-UHFFFAOYSA-N	486.015	2.322	0	40	JEAB	
Cc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1S(=O)(=O)N1CCOCC1	9534701	LKQVGQQOLLDEKB-UHFFFAOYSA-N	457.552	2.073	0	40	JEAB	
O=C(Cc1cn2ccsc2n1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	9731669	CJQDWHSNHVCLPA-UHFFFAOYSA-N	475.415	2.295	0	40	JEAB	
O=C(CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCC2)N1CCN(c2ccccc2)CC1	10255320	MJUKVUIXHNNJGJ-LJQANCHMSA-N	454.596	2.352	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CCS(=O)(=O)c2ccc(Br)cc2)C1=O	10888787	OXMJMCLVCSBYFZ-IBGZPJMESA-N	481.324	2.419	0	40	JEAB	
C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12676561	JHYLVOLIDMDCCM-GOSISDBHSA-N	471.579	2.132	0	40	JEAB	
CCCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12823915	DVNQADSMRIADRC-QGZVFWFLSA-N	479.512	2.102	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	13138270	GPLCTGCWKLCHAR-XMMPIXPASA-N	498.561	2.030	0	40	JEAB	
O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1	14159158	DAKKKYXSWMRVJL-SFHVURJKSA-N	495.586	2.421	0	40	JEAB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NC1CCN(C(=O)c2ccco2)CC1	14848992	SIEFLIAJRMPUTN-UHFFFAOYSA-N	450.421	2.316	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)NCc1ccccc1Cl	17192570	ALXITOGZCANKSO-UHFFFAOYSA-N	482.953	2.297	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1	19593913	WGYUFZGTSGOFSY-QHCPKHFHSA-N	493.543	2.220	0	40	JEAB	
O=C(NCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O	19832233	AWXNEWQVXFZKLM-UHFFFAOYSA-N	473.485	2.087	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nnn(O[C@H](C)C(=O)N[C@@H](C)CCc3ccccc3)c2c1	21192753	NVQOIGJIBXBCHH-ZWKOTPCHSA-N	473.599	2.416	0	40	JEAB	
CCOC(=O)c1sc2nc([C@H](C)Sc3nnnn3C[C@@H]3CCCO3)[nH]c(=O)c2c1C	21739465	GBHTWAGSUHDULS-QWRGUYRKSA-N	450.546	2.489	0	40	JEAB	
Cn1ncc2c(N3CCN(C(=O)c4ccc5c(c4)C(=O)N(CCc4ccccc4)C5=O)CC3)ncnc21	23462554	KIIYZUNQJAJEEV-UHFFFAOYSA-N	495.543	2.164	0	40	JEAB	
CCOC(=O)C1=C(CN(C)Cc2nc3ccccc3c(=O)[nH]2)NC(=O)N[C@H]1c1ccc(OC)cc1	23867028	XBPPSNPWTQLBHB-QFIPXVFZSA-N	477.521	2.235	0	40	JEAB	
CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1	32125449	VLCFNDXNYBFWIL-UHFFFAOYSA-N	462.597	2.294	0	40	JEAB	
CNC(=O)c1ccc(CNC(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1	32803329	DEZBRPQYUODHLS-UHFFFAOYSA-N	495.399	2.025	0	40	JEAB	
CC(C)(C)OC(=O)N(CCCNC(=O)Cn1nc(O)c2ccccc2c1=O)Cc1cccnc1	32916667	BPGDZRLYIXZIHQ-UHFFFAOYSA-N	467.526	2.441	0	40	JEAB	
Cc1ccc(C)c(OCCOC(=O)c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1	32947141	CVEOYFFBVXEGGA-GOSISDBHSA-N	467.565	2.005	0	40	JEAB	
COCCN1C(=O)[C@H]2[C@@H](C(=O)N[C@H]3CCCC[C@@H]3C)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	33939945	WKPBYCLTQWQXSJ-VNMMJCDCSA-N	487.641	2.317	0	40	JEAB	
CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccn4)CC3)nnc12	35478645	OSNLGLOTSVAQKE-UHFFFAOYSA-N	465.583	2.438	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc(OC)c(OC)c(OC)c2)N2CCC(C(N)=O)CC2)cc1	57671103	VORAYAJSXFJZAL-JOCHJYFZSA-N	496.568	2.043	0	40	JEAB	
O=C(NCCNS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1)C1CCCC1	72278813	FLMLKGDYXUBHST-UHFFFAOYSA-N	459.355	2.124	0	40	JEAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)Nc1ccc2c(c1)OCO2	101491321	UPCDJEQMPCUFTG-CALCHBBNSA-N	473.551	2.255	0	40	JEAB	
Cc1nonc1CN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3cc(Br)ccc23)CC1	110062920	VTXUBDRKBXGYBM-LJQANCHMSA-N	492.330	2.123	0	40	JEAB	
CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	170612624	ZMEMPLSBDSDHMB-SDUIMIKCSA-N	485.587	2.258	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222461336	HXFSNVAYNLYCFM-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222913720	WLMVLGKKGJGSAP-AWEZNQCLSA-N	463.943	2.038	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	223981822	LKNZEQOTCMLEJQ-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](OC)(OC3(C)C)[C@H](O)C[C@]4(C)[C@H]1C2	247925004	ALJZEGCNMPANDZ-FGLGRTMSSA-N	490.549	2.384	0	40	JEAB	biogenic,in-vitro
COc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O	260710332	CHOCCZMFUXHFEJ-LJQANCHMSA-N	475.611	2.446	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3nc(C)n[nH]3)C2)cc1Cl	260749212	UHBPTJSZOQABSK-AWEZNQCLSA-N	488.035	2.474	0	40	JEAB	
O=C1C[C@@H](N2CCN(c3ccccn3)CC2)C(=O)N1c1ccc(I)cc1	810697	YBYFYBVXLQYFAG-MRXNPFEDSA-N	462.291	2.140	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O	927872	ZSOMSXVBOFPHSC-UHFFFAOYSA-N	480.500	2.428	0	40	JEAB	
COCCNC(=O)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1	3326173	ILYXCDWCHDXTMI-UHFFFAOYSA-N	455.920	2.016	0	40	JEAB	
CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OC)cc1OC	6631673	AJVYIPLODNJAMD-LBPRGKRZSA-N	463.560	2.182	0	40	JEAB	
Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nnc(C2CC2)s1	9329103	BMVODDOXEDWYAE-UHFFFAOYSA-N	461.548	2.386	0	40	JEAB	
O=C(C[C@@H](CNC(=O)[C@@H]1CCCN1)c1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)O	9435910	LIDUJLOSOKRCLU-JBACZVJFSA-N	457.958	2.494	0	40	JEAB	
Cc1ccc(F)cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9463676	UEHOJHSNBFCHSD-UHFFFAOYSA-N	492.525	2.488	0	40	JEAB	
Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)cc3)ccc12	9492178	WPAGXWFJHZKDHN-IBGZPJMESA-N	499.541	2.483	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@@H]32)cc1	9675083	WXYIJBXWQUYFPM-RTBURBONSA-N	485.884	2.457	0	40	JEAB	
O=C(Cc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9714593	PPLXQGQVISFBHR-UHFFFAOYSA-N	484.578	2.207	0	40	JEAB	
CC(C)CN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1	9814558	FGZMNIYRXHSZSU-NRFANRHFSA-N	483.590	2.154	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)CC(=O)Nc1cccc(C(=O)NC2CC2)c1	11074790	OTZLPBLMSDAMFY-MRXNPFEDSA-N	463.538	2.213	0	40	JEAB	
O=C(CNC(=O)C(=O)NCCc1cccs1)Nc1ccccc1C(=O)NCc1ccccc1	12690776	KIESEABFLSFNQJ-UHFFFAOYSA-N	464.547	2.092	0	40	JEAB	
COc1ccc(CC[C@@]2(C)NC(=O)N([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)C2=O)cc1	13164959	VFADIHBAJLZBTG-OYLFLEFRSA-N	453.495	2.372	0	40	JEAB	
COc1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC	13505868	NIEHXMZAACNFPN-KRWDZBQOSA-N	474.514	2.047	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC	13572094	PMUBMKVTKCAKNX-OYSWMMLKSA-N	463.534	2.323	0	40	JEAB	
CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCCc2ccccc21	13691801	AREQOHZYTVXXCU-UHFFFAOYSA-N	450.538	2.293	0	40	JEAB	
CCCCOCCCNC(=O)[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	13748570	OIZLWUHBOAMMHC-IBGZPJMESA-N	467.632	2.223	0	40	JEAB	
Cn1c(O)c(C(c2ccc(Cl)cc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	13757355	CTLCVGLXUKNAEQ-UHFFFAOYSA-N	466.972	2.465	0	40	JEAB	
Cc1cc(C)c(NC(=O)CN(C)C(=O)c2sccc2S(=O)(=O)N2CCOCC2)c(C)c1	14251283	NPWANWAJEHGURS-UHFFFAOYSA-N	465.597	2.405	0	40	JEAB	
Cc1c(NC(=O)[C@H](C)SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(=O)n(-c2ccccc2)n1C	14265783	YTLSOXXPLCXLIS-AWEZNQCLSA-N	480.550	2.353	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(NCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1	15086978	LHZFDRBOHNDKGM-UHFFFAOYSA-N	482.628	2.326	0	40	JEAB	
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3cccc(Cl)c3)CN21)NCc1ccccc1	15707814	QIBNZQHJGBBEJW-HBMCJLEFSA-N	469.973	2.499	0	40	JEAB	biogenic,in-vitro
Cc1nc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2nc1C	19298387	IQPKGPVEQGWBPW-QGZVFWFLSA-N	498.561	2.452	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccc(O)c(OCC)c1	20674836	MJOKSEIGXORQOF-VXKWHMMOSA-N	484.528	2.458	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	22229015	KBSHRPIYLVGKNE-UHFFFAOYSA-N	472.350	2.269	0	40	JEAB	
O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCN(CCc2ccccc2)CC1	24113881	KURMQXFJRDZZOY-UHFFFAOYSA-N	466.607	2.234	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)C(C)C)cc1C	24783525	CPPZFYPCVFBNTK-FQEVSTJZSA-N	458.536	2.446	0	40	JEAB	
CC(C)Cn1cnc2c1c(=O)n(CCOc1ccc(S(=O)(=O)N(C)C)cc1)c(=O)n2CC(C)C	24992270	QNGIDXHGOZHTAM-UHFFFAOYSA-N	491.614	2.001	0	40	JEAB	
COC(=O)c1cccc2c1CCCN2C(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	25190946	PXTPAALSSBVGFK-UHFFFAOYSA-N	488.562	2.025	0	40	JEAB	
C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC[C@H](O)c1ccccc1	36569340	ABKDNNBJNALDJS-SYMYNJCGSA-N	487.622	2.126	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc2c(c1)OCO2	44874138	ATHHQBBMBJYOMW-UHFFFAOYSA-N	459.568	2.484	0	40	JEAB	
CN1C(=O)N(C2CCCCC2)[C@H]2O[C@@H]([C@H]3O[C@@H]4[C@@H](O3)N(C3CCCCC3)C(=O)N4C)O[C@@H]21	102754636	MGAMHFAZKYARCL-ROMHJBHXSA-N	450.536	2.437	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223749971	RKBHHHNDCSMZIF-CQSZACIVSA-N	463.943	2.038	0	40	JEAB	
CN(c1cccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1)S(C)(=O)=O	224413984	FYDMOXKBHGYSRO-UHFFFAOYSA-N	495.623	2.066	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3nc(C)n[nH]3)CC2)cc1Cl	226079912	YUUULTNDDHKRRP-UHFFFAOYSA-N	474.008	2.084	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O	408629971	LLAAIDVNSZNMLN-MRXNPFEDSA-N	463.556	2.255	0	40	JEAB	
CCN1CCN(C(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)CC1	409326170	HQVWQEXQUCGWMR-UHFFFAOYSA-N	461.584	2.372	0	40	JEAB	
COc1ccc(NC(=O)C[C@H](c2ccsc2)n2cnnn2)cc1N1CCCCS1(=O)=O	604418947	XZXCOYVAHAPAEW-MRXNPFEDSA-N	462.557	2.291	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(S(=O)(=O)c1cccnc1)C2	1549168293	UQESMBHHWKBOHJ-NRFANRHFSA-N	468.579	2.095	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)cc1	627388	WVYBTRYKMHNSTH-VLOXRPPESA-N	478.526	2.342	0	40	JEAB	
CC(C)C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O	3259066	UZWHYNBFZHBVRG-NRFANRHFSA-N	485.562	2.357	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NCc3ccccc3)n2N)c1	3274648	VNSBRDOMBJFTMD-UHFFFAOYSA-N	474.612	2.098	0	40	JEAB	
CC(C)(C)NC(=O)CN(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2	6074340	BEKHDSJLCJSZFU-UHFFFAOYSA-N	468.489	2.198	0	40	JEAB	
COC(=O)c1sc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C(=O)OC)c1C	8861404	NPWAVAORWAQVCV-UHFFFAOYSA-N	456.517	2.280	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(=O)n(C)c1=O	8894030	IZDKTLIXUFMALA-UHFFFAOYSA-N	460.585	2.093	0	40	JEAB	
CCn1cc(C(=O)NCC(=O)Nc2ccc3oc(=O)ccc3c2)c(=O)c2cc3c(cc21)OCO3	9184331	FWZUDOBTGGOXLC-UHFFFAOYSA-N	461.430	2.225	0	40	JEAB	
O=S(=O)(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1	9217239	HGOQBIZSNVSKJS-UHFFFAOYSA-N	486.999	2.417	0	40	JEAB	
COc1ccccc1-n1cnnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	9220706	BIBKXEPRXVWSFO-MRXNPFEDSA-N	450.586	2.326	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2N2CCOCC2)CC1	9581208	LVIHVYSJQGCGEZ-UHFFFAOYSA-N	487.578	2.349	0	40	JEAB	
COc1ccc(C)cc1N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)CC1=O	9635222	ZUFQQMIOKKQSSZ-FQEVSTJZSA-N	499.589	2.092	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1	9717171	SAAFJXGHLIVGHX-UHFFFAOYSA-N	472.567	2.153	0	40	JEAB	
COC(=O)c1ccc([C@@H]2c3c(-c4ccc(OC)c(OC)c4)nnc(O)c3Nc3nnnn32)cc1	10297270	GNBQUJYMTLOHHF-LJQANCHMSA-N	461.438	2.334	0	40	JEAB	
COCCCn1cc(C(=O)N2CCN(C(=O)C(C)C)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666218	JEUKTKCLPVUEEN-UHFFFAOYSA-N	465.554	2.116	0	40	JEAB	
O=C(CSc1nnnn1C1CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	12569220	ZHJFBEORCYOOFZ-UHFFFAOYSA-N	490.655	2.292	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1)N1CCOCC1	12601031	MVPFRRLIWLYFIS-UHFFFAOYSA-N	459.550	2.156	0	40	JEAB	
O=C([C@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2O1)N1CCOCC1	12907188	CZQGDXUWUDOBMF-HSZRJFAPSA-N	499.589	2.128	0	40	JEAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)C1=O	12920854	TZZCCKCQRWMZCP-OAQYLSRUSA-N	454.874	2.444	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl	13149996	PWHTVZTYIWXPKZ-GOSISDBHSA-N	456.973	2.459	0	40	JEAB	
CCOC(=O)[C@@H]1C(c2ccccc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	13407933	UALBMALJKYZROX-NKPGLDSYSA-N	473.366	2.234	0	40	JEAB	
CSCC[C@H]1N[C@@]2(C(=O)N(C)c3ccccc32)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]12	15305581	DEFJFUFALZXFTQ-FKRYTKDZSA-N	478.574	2.347	0	40	JEAB	
COc1ccc(-c2nnc(S)n2CC(=O)NC[C@H](c2ccc(OC)cc2)N2CCOCC2)cc1	22686635	JNNIRNAVYMTGMK-OAQYLSRUSA-N	483.594	2.441	0	40	JEAB	
COc1ccccc1NC(=O)Cc1noc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)n1	23057540	IYPMWTYAGCDGCR-UHFFFAOYSA-N	453.474	2.357	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(OCC(F)(F)F)cc3)cc2)CC1	27183185	KGLYUIYBEORWLS-UHFFFAOYSA-N	499.511	2.411	0	40	JEAB	
CCOC(=O)C1=C(Cn2cnc3c(cnn3-c3ccccc3)c2=O)NC(=O)N[C@@H]1c1ccc(C)o1	31630887	MQDCTCRSQLOVOG-HXUWFJFHSA-N	474.477	2.355	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)C1	57494359	RWHLWPKJABAILJ-OAHLLOKOSA-N	473.526	2.463	0	40	JEAB	
O=C(O)c1ccccc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2O[C@H]1C(Br)=C2Br	100352180	IOMXCWGAUZMUEC-IWXIMVSXSA-N	461.062	2.423	0	40	JEAB	
CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccs4)CC1)(C3)C2	102858309	FSNXTLFAJOABGB-AMZMEHNNSA-N	451.614	2.056	0	40	JEAB	
CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222632855	XLAMFOPWNGQNOW-LJQANCHMSA-N	475.542	2.302	0	40	JEAB	
COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCN2CCOCC2)cc1OC	222732561	IQKMMBSGLDOCBR-HXUWFJFHSA-N	469.582	2.112	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223091799	PEFYVQMCFPDAQB-OAQYLSRUSA-N	478.590	2.300	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224021038	DSNZZIWTZBACOQ-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)cc1	224261265	DUYQUDAUYSABCN-LJQANCHMSA-N	463.575	2.483	0	40	JEAB	
CC[C@H](Oc1cccc(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224475184	XFQGKBFKKJPKNX-QFIPXVFZSA-N	462.568	2.369	0	40	JEAB	
C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224578985	UVIXZUKCFPAGGE-MRXNPFEDSA-N	467.538	2.268	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	225478532	YILIHHQOSHXEKE-OAHLLOKOSA-N	482.400	2.378	0	40	JEAB	
COC(=O)c1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1C	225599166	XNGFWJWFFQPPNR-UHFFFAOYSA-N	476.551	2.382	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)c(C)c1	408635767	AEOMKPAOCISOSP-UHFFFAOYSA-N	461.584	2.420	0	40	JEAB	
CN1CCC2(CCCCN(C(=O)c3ccc4ncccc4c3)CC[C@H](O)[C@H](O)COC2=O)CC1	643578854	JQCFZVPRALNHIZ-XZOQPEGZSA-N	469.582	2.228	0	40	JEAB	
COC(=O)[C@@H](C)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	6003395	MLEXHZTVIXNUFI-KBAYOESNSA-N	481.615	2.038	0	40	JEAB	
CCOc1ccc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1	8738337	KVLWBSLAJNSYEX-HXUWFJFHSA-N	471.627	2.324	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)c1ccc(OC)c(F)c1)c(=O)n2Cc1ccccc1	9338260	RFQGMYYQXBLDHL-INIZCTEOSA-N	479.512	2.453	0	40	JEAB	
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1	9376756	COQAWJUJTNCLFY-UHFFFAOYSA-N	454.512	2.384	0	40	JEAB	
C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	9550157	UKWYDZWSFQQZKO-UUOWRZLLSA-N	481.530	2.420	0	40	JEAB	
COc1ccc2c(COC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1	9665189	YCNBRDZICVIGEX-UHFFFAOYSA-N	473.503	2.488	0	40	JEAB	
COc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(OC)c1OC	9670682	IVTKZEQZOADMPT-UHFFFAOYSA-N	468.959	2.441	0	40	JEAB	
COc1cccc(CCNS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)c1	12004681	TWBUKJCJWMMOKW-UHFFFAOYSA-N	454.570	2.155	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C)C(=O)NC(=O)Nc1ccccc1	12205130	UCPUEWRQQWRERX-STQMWFEESA-N	453.904	2.287	0	40	JEAB	
CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1CCCCCC1	12548838	AFXGPJZSNFRSCG-NRFANRHFSA-N	465.616	2.301	0	40	JEAB	
O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12677722	QFXCYLXPZMTKKD-OAQYLSRUSA-N	487.578	2.254	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(-n4cnnn4)cc3)c12	12685681	RGXZINLRYUXIAX-QGZVFWFLSA-N	478.538	2.205	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)nc2ccc(Cl)cc12	12795485	XBWPRSXOBZHQAW-UHFFFAOYSA-N	454.886	2.361	0	40	JEAB	
C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1cc2ccccc2o1	12802359	PORFPXVWUJGWBE-PSLXWICFSA-N	459.466	2.053	0	40	JEAB	
COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)cc(OC)c1	13085541	PAAUNGAKZSVDBN-DEOSSOPVSA-N	467.566	2.480	0	40	JEAB	
COCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1	13506959	CBEUXDMOXVLXBE-JOCHJYFZSA-N	457.527	2.293	0	40	JEAB	
CS(=O)(=O)NCCc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)s1	14198388	KBTROKNSFNZXPJ-UHFFFAOYSA-N	467.594	2.145	0	40	JEAB	
Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)c1C	14232264	DIKUKMZEDJAUGG-LJQANCHMSA-N	459.568	2.471	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O	15524131	CTMWGKCIXYNEGW-UHFFFAOYSA-N	482.507	2.144	0	40	JEAB	
COc1ccc(CCNC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2Cl)cc1OC	15858235	CKVYAYKVFPFJRA-UHFFFAOYSA-N	452.916	2.396	0	40	JEAB	
Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCCN4CCOCC4)CC3)cs2)cc1	19809717	UDBAETZUBBTMEY-UHFFFAOYSA-N	457.600	2.496	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1	22791518	MXQOYECMWHMQGC-INIZCTEOSA-N	466.991	2.011	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN([C@H](C)C(=O)N3CCC(Cc4ccccc4)CC3)CC2)no1	22852323	AEJPDWFIUWTHBY-HXUWFJFHSA-N	453.587	2.409	0	40	JEAB	
C[C@@H](C(=O)NCCCN1CCN(C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	22934891	YMJBLZFXNRIIKK-FQEVSTJZSA-N	474.627	2.387	0	40	JEAB	
O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23746161	UNHYXASZPHLGLB-FQEVSTJZSA-N	475.542	2.052	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)cc2)C[C@@H](C)O1	24655750	VOXWGDGTMGKSQG-ZHALLVOQSA-N	460.552	2.397	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)c1	32737932	PFCKWHVWVWVCEZ-AWEZNQCLSA-N	463.947	2.336	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(CC)cc4)c(=O)c3s2)C1	33141231	YDAGWPNLBBSWPJ-MRXNPFEDSA-N	468.583	2.407	0	40	JEAB	
CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2NCCc2cc(OC)ccc2OC)cc1	36593445	FWJBQGCOYWSUKL-IRLDBZIGSA-N	467.609	2.038	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl	39986541	OAZKVVXQGDOYML-UHFFFAOYSA-N	475.976	2.035	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccccc1OC	67287590	VORHCIYVVLXLCI-JOCHJYFZSA-N	451.527	2.084	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCO2	222520769	YMSQNMXBOCCXKP-HNNXBMFYSA-N	495.985	2.388	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2	222723067	VTZPTTLKRWIARC-QGZVFWFLSA-N	459.568	2.193	0	40	JEAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225710270	QUNFPRFHCMSCFY-IBGZPJMESA-N	457.552	2.163	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1	230085243	GLNBXKQYDHFXNL-WOJBJXKFSA-N	450.944	2.242	0	40	JEAB	
Cc1sc2ncnc(NCCC(=O)N3CCC[C@@]4(CC3)Cc3c(N)nc(N)nc3O4)c2c1C	257333015	XZRKUOKPBOSGFC-JOCHJYFZSA-N	468.587	2.451	0	40	JEAB	
CCc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC)S(C)(=O)=O	260853759	AFYIFKMQTUXALW-QGZVFWFLSA-N	461.584	2.187	0	40	JEAB	
COc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1	408629861	JGHFBOZBXANERU-UHFFFAOYSA-N	461.584	2.037	0	40	JEAB	
CCc1cc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)no1	585286183	NIGMKDGBEPEKQN-QHCPKHFHSA-N	477.945	2.430	0	40	JEAB	
CCOc1cccc2c1OCCCCCNC(=O)CN(CC(=O)N1CCN(C(C)C)CC1)C2	643576260	UOSZPQPWEYNWPT-UHFFFAOYSA-N	460.619	2.119	0	40	JEAB	
COCCN1C[C@H](O)C(C)(C)COCCC[C@H]2CN(C3CCN(C)CC3)CC[C@H]2CC1=O	1534609696	DXZUQRPJUMQYKD-FUDKSRODSA-N	453.668	2.081	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1C(=O)O	1772591820	QWDGHKYGPIHCIE-WOJBJXKFSA-N	453.495	2.475	0	40	JEAB	
COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	1365445	KDXZJSYJKJOCPE-INIZCTEOSA-N	456.528	2.019	0	40	JEAB	
COc1ccc(CN2C(=O)[C@@H]3[C@H](CCC(=O)O)N[C@@]4(C(=O)Nc5c(C)cc(Cl)cc54)[C@@H]3C2=O)cc1	2132251	XCSBOTNCFSCJRX-XVIHEJCXSA-N	497.935	2.442	0	40	JEAB	biogenic
CC(=O)c1c(C)[nH]c(C(=O)c2sc(-c3c(N)n(C)c(=O)n(C)c3=O)nc2-c2ccco2)c1C	2659712	MBZJOGBYZITPDH-UHFFFAOYSA-N	467.507	2.428	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Cl)C2=O)cc(C(=O)OC)c1	8647175	DOZXZSKICWLRTF-QFIPXVFZSA-N	473.869	2.319	0	40	JEAB	
CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)C1=O	8720471	LLJIJYXLXWAQHC-OAQYLSRUSA-N	457.560	2.020	0	40	JEAB	
COc1ccc(S(=O)(=O)n2nc(C)c(S(=O)(=O)N3CCC[C@H](C)C3)c2C)cc1OC	8755126	SANDNKSZBISSIE-ZDUSSCGKSA-N	457.574	2.175	0	40	JEAB	
NC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc(C(N)=O)c1	8824859	OWCQNGYCPYWTSV-UHFFFAOYSA-N	478.958	2.355	0	40	JEAB	
O=C(CSc1nnnn1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	8861240	KKYLIZQWXNFSKQ-UHFFFAOYSA-N	494.602	2.441	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1	8862041	JCFRCUOZIRKZNH-MRXNPFEDSA-N	461.540	2.450	0	40	JEAB	
O=S(=O)(NC[C@@H](c1cccnc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2	9005054	ZUNXIVXOBRXBDQ-KRWDZBQOSA-N	452.535	2.365	0	40	JEAB	
CC(C)c1noc2ncc(C(=O)O[C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc12	9336960	LAMHNHCRCHCRTJ-INIZCTEOSA-N	486.550	2.425	0	40	JEAB	
Cn1c(SCC(=O)NC(=O)[C@H]2COc3ccccc3O2)nc2sc3c(c2c1=O)CCC3	9957032	VVUPECNVAYBKDN-CQSZACIVSA-N	457.533	2.059	0	40	JEAB	
COC(=O)Cn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2ccccc21	12354705	ZUDZKCMYMALZNT-YISVQYQQSA-N	465.578	2.218	0	40	JEAB	
COc1ccc(-c2csc(NC(=O)CN3CCN(c4ncnc5c4cnn5C)CC3)n2)cc1	12860078	KTPMRNPIPZWTGS-UHFFFAOYSA-N	464.555	2.256	0	40	JEAB	
O=C1Nc2ccccc2S[C@@H]1CC(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	12978768	KKOLDTUSLFEVBK-AZUAARDMSA-N	453.520	2.143	0	40	JEAB	
C[C@H](NC(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C)c1ccc2c(c1)OCCO2	13028075	NRALZBXVPARYNZ-ZDUSSCGKSA-N	499.593	2.065	0	40	JEAB	
COc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(OC)c1OC	13062844	MIVRMWBLRLYSBM-UHFFFAOYSA-N	465.572	2.342	0	40	JEAB	
COC(=O)C1CCN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)CC1	13668420	HKICIDASULZVEW-UHFFFAOYSA-N	474.535	2.065	0	40	JEAB	
CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(N(C)C)cc4)c(-c4ccccc4)cn23)n(C)c1=O	13689910	AAUKSSBQRFGEFW-UHFFFAOYSA-N	486.532	2.435	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCSc2nnnn2-c2ccccc2)C1	13956903	PLFDKSLLBOASJI-IYBDPMFKSA-N	495.613	2.064	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(NC(=O)CNC(=O)CNC(=O)c3cccs3)cc2)cc1	14112882	CGWKWGVBFWTRSL-UHFFFAOYSA-N	466.519	2.494	0	40	JEAB	
CC(C)[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	15958051	FOQWEGLHHJIBBB-YTZAWJCFSA-N	454.527	2.453	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCNC[C@H](O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n(C)c1=O	17107033	JNHLUBYCQKDMIB-SFHVURJKSA-N	471.602	2.058	0	40	JEAB	
CC(C)(C)c1ccccc1OC[C@H](O)CN1C(=O)N[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O	22021187	MRXDLUBEKNJXEX-VOIUYBSRSA-N	490.553	2.488	0	40	JEAB	
O=C(CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	22915335	LMXBJMUJZPBMOM-HXUWFJFHSA-N	495.605	2.009	0	40	JEAB	
C[C@H](c1ccccc1)N1C[C@@H](C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1=O	23701375	GIVKXOGRKBSNBM-MJGOQNOKSA-N	465.579	2.010	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](CN3CCOCC3)c3ccccc3)C2)cc1	23873076	PWHIPNORGBCEJD-URXFXBBRSA-N	487.622	2.286	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1	32910038	FNYMARJBJNNPEL-UHFFFAOYSA-N	480.502	2.477	0	40	JEAB	
CN(C)C(=O)CN1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3cc(C(=O)O)ccc23)CC1	36359507	MYLCYHKBXXETOE-XMMPIXPASA-N	478.549	2.219	0	40	JEAB	
O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	36662257	XMCSVAHNFYUWFI-UHFFFAOYSA-N	485.518	2.064	0	40	JEAB	
CCOc1ccccc1N1CCN(CC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)CC1	57289845	KVKOLVUHKSCQCU-IBGZPJMESA-N	477.652	2.485	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	59418450	IBIBNTUWKVRGMK-JKALPCAWSA-N	454.504	2.409	0	40	JEAB	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1	72283148	HZCAWBDFGXZABW-CQSZACIVSA-N	466.376	2.179	0	40	JEAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	223217391	PMSSUOJAEDCHJP-AWEZNQCLSA-N	450.513	2.118	0	40	JEAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	223897366	XORRKWZNUPUDPM-CQSZACIVSA-N	452.529	2.364	0	40	JEAB	
Cc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NC(C)C)c1	225505950	PAFKDPBZAYSDRL-QGZVFWFLSA-N	457.552	2.081	0	40	JEAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1	260722391	ODBRFBINMVMGLJ-MRXNPFEDSA-N	482.002	2.274	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)CC1	408594748	QPJDKAIMWPQPAA-UHFFFAOYSA-N	473.979	2.240	0	40	JEAB	
NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1	409210172	FIOMOSMUQJSYKW-ODLFYWEKSA-N	451.504	2.172	0	40	JEAB	
O=C(c1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)s1)N1CCN(Cc2ccccn2)CC1	642579159	VDTZXULURMLOJJ-UHFFFAOYSA-N	490.633	2.454	0	40	JEAB	
O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCN(CCO)CC2)OCCCCCN1	643575462	JYAICBXPRCOIPQ-UHFFFAOYSA-N	494.636	2.118	0	40	JEAB	
Cc1cc(I)ccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	872559	IOOVSBMBVKWSOG-UHFFFAOYSA-N	482.326	2.201	0	40	JEAB	
COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	1365446	KDXZJSYJKJOCPE-MRXNPFEDSA-N	456.528	2.019	0	40	JEAB	
Cc1c(CCC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4	2107462	AWPZRZQDTVBFRX-UHFFFAOYSA-N	454.479	2.284	0	40	JEAB	biogenic
O=S(=O)(c1cccc(-c2nnc(S)n2Cc2ccc3c(c2)OCO3)c1)N1CCOCC1	3885985	SDHOCLFQWAORBJ-UHFFFAOYSA-N	460.537	2.032	0	40	JEAB	
O=C(NC[C@H](C[C@@H](NC(=O)c1ccccc1)C(=O)O)NC(=O)c1ccccc1)c1ccccc1	5395510	GTZIGGKYGDPXNV-FCHUYYIVSA-N	459.502	2.488	0	40	JEAB	
CCn1cc(C(=O)NCC(=O)NCCc2c[nH]c3ccc(OC)cc23)c(=O)c2cc3c(cc21)OCO3	8878306	SNZKMCUSZFYXNA-UHFFFAOYSA-N	490.516	2.329	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCN3C(=O)COc4ccccc43)CC2)cc1	9337782	HPGYXNIINAUZPU-UHFFFAOYSA-N	457.552	2.034	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1	9412672	HAIVIJWZMUSIAY-UHFFFAOYSA-N	490.538	2.281	0	40	JEAB	
Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2ccccc2)C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1	9764150	WJISHTIGYKUQPE-HSZRJFAPSA-N	495.557	2.102	0	40	JEAB	
O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	9949055	WMDRQGPRFXXDFX-FQEVSTJZSA-N	454.552	2.272	0	40	JEAB	
COc1ccc(NC(=O)COc2cccc(Br)c2)cc1S(=O)(=O)N1CCOCC1	11035322	SPLRNHVESOXZPW-UHFFFAOYSA-N	485.356	2.496	0	40	JEAB	
Cn1cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666174	XHOKVBCHFHMDIA-UHFFFAOYSA-N	459.481	2.413	0	40	JEAB	
C[C@@H](OC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)C(=O)N1CCOCC1	12769434	PCZVWCTZRZLHQQ-LJQANCHMSA-N	463.534	2.362	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)/C=C/c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12868143	CHYYHGSELYMAAF-ZHACJKMWSA-N	482.562	2.474	0	40	JEAB	
O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13057244	ASSMRMLXEWBDSE-UHFFFAOYSA-N	455.536	2.405	0	40	JEAB	
COc1cc(C(=O)NCc2nnc3ccccn23)cc(CN2C(=O)c3ccccc3C2=O)c1OC	13112416	RCWIQPVAMGYHHC-UHFFFAOYSA-N	471.473	2.473	0	40	JEAB	
CCC[C@@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13503076	IQNCKRUHUUESRM-FPOVZHCZSA-N	483.606	2.339	0	40	JEAB	
Cc1cccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1	13503243	WIKCRQAWUFACOR-IBGZPJMESA-N	479.986	2.255	0	40	JEAB	
COCCn1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	13510380	SNWFDZLEUSPRGZ-UHFFFAOYSA-N	466.473	2.231	0	40	JEAB	
COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1	13590094	VYKBYTQQSGZZKC-ATVHPVEESA-N	461.521	2.408	0	40	JEAB	
Cc1cc(OCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c2c(C)cc(=O)oc2c1	13607744	QKKJPUJSOJGQAA-QFIPXVFZSA-N	478.501	2.299	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21	17306735	PGZJNSKOWKXYRQ-UHFFFAOYSA-N	458.474	2.422	0	40	JEAB	
COc1cccc(OCc2nnc(SCCOc3ccc(S(=O)(=O)N(C)C)cc3)n2N)c1	22187809	AVWGMXKMWQVTRY-UHFFFAOYSA-N	479.584	2.001	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1	28326732	ULEIIXUFMOOMSX-QGZVFWFLSA-N	479.624	2.263	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1nn(-c2ccccc2)c2c1CCC2	32869332	NDXAUIUBWPWVDT-UHFFFAOYSA-N	498.561	2.415	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	36386009	PGLXMCFTRCOLQD-INIZCTEOSA-N	451.976	2.360	0	40	JEAB	
CCOC(=O)c1sc(NCCOC)nc1CSc1nc2cnn(C)c2c(=O)n1CC	36615235	VLJBIWDORIAFCI-UHFFFAOYSA-N	452.562	2.134	0	40	JEAB	
COc1cccc(N2CCN(C(=O)CCn3nc(-c4ccc5c(c4)OCO5)ccc3=O)CC2)c1	41252355	HFSQYHSMAPTDPN-UHFFFAOYSA-N	462.506	2.387	0	40	JEAB	
CC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)cc1	67225607	DAISGVYNDPFCBA-UHFFFAOYSA-N	494.577	2.189	0	40	JEAB	
CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4cccc(OC)c4)CC3)=C2C(=O)OC)ccc1O	67285727	HIEIKSFLHDJSMD-DEOSSOPVSA-N	496.564	2.403	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@H]24)O3)CC1	101426283	SSFUJXVYTPCDRT-XVIHEJCXSA-N	497.573	2.393	0	40	JEAB	
CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225439143	LLHINHJKMOXJCF-ZWKOTPCHSA-N	471.579	2.206	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)c2ccccc2O1	226084742	KMRPWNMSIJDGLO-VGOFRKELSA-N	488.562	2.372	0	40	JEAB	
O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccccn2)CCO1)N1CCOCC1	585282903	BQFGXVDWUZTDFE-QHCPKHFHSA-N	459.930	2.274	0	40	JEAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCSCC3)[C@@H]21	604419457	WAAJSGQTFUCLAP-OAQYLSRUSA-N	453.520	2.394	0	40	JEAB	
C[C@@]1(c2cccc(CNC(=O)[C@@H]3CC(=O)N(c4ccccc4Br)C3)c2)NC(=O)NC1=O	1115942666	DHPOXKJCSFNPHU-PEBXRYMYSA-N	485.338	2.173	0	40	JEAB	
Cc1ocnc1C(=O)N1CCC2(CC=CCOc3ccccc3C(=O)NCCNC2=O)CC1	1615526688	RAKCRDDJHKJLEU-UHFFFAOYSA-N	452.511	2.090	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)nc(OC)n1	2059773	ITCAVNZNLXXTPZ-UHFFFAOYSA-N	458.452	2.245	0	40	JEAB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)NCC(F)(F)F)C2=O)cc1	2645673	ULDPJHDXHVGRLN-UHFFFAOYSA-N	451.401	2.178	0	40	JEAB	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2N)cc1	3365797	GUSDRGWGQNTQCX-UHFFFAOYSA-N	460.585	2.335	0	40	JEAB	
CN(CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Cc1ccccc1N1CCCC1	8726012	PUKPTTQASVCJJL-UHFFFAOYSA-N	474.602	2.391	0	40	JEAB	
CCCCn1c(N)c(N(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)C2CCCC2)c(=O)[nH]c1=O	9114818	QSDIAOSTHIPMMY-UHFFFAOYSA-N	486.598	2.283	0	40	JEAB	
C[C@@H]1CN(c2ccccc2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1	9160952	MHMKNQLGMYDYGQ-QGZVFWFLSA-N	459.506	2.428	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1	9549408	FLAYZLRBRKIBQO-UHFFFAOYSA-N	465.583	2.467	0	40	JEAB	
COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N4CCN(C)CC4)cc3)CC2=O)cc1OC	9647050	ZPELNMUREIFZIB-HXUWFJFHSA-N	466.582	2.485	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1	12322780	FUYYNODMLFYPIV-IBGZPJMESA-N	472.505	2.356	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCCc2ccccc21	12677078	XKNASZJDLDZDCB-UHFFFAOYSA-N	471.579	2.134	0	40	JEAB	
COc1cc(-c2nnc(COC(=O)c3nn(C)c(=O)c4ccccc34)o2)cc(OC)c1OC	12803914	SBIQYYRBRSIUSP-UHFFFAOYSA-N	452.423	2.366	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(S(=O)(=O)N(C)C(C)C)cc3)C2=O)cc1	14093951	GEQRPOJHZZHGSR-QHCPKHFHSA-N	488.566	2.130	0	40	JEAB	
CCc1ccccc1NC(=O)CN(C)C(=O)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21	14237663	MKOXPFINDOHXBO-LJQANCHMSA-N	454.552	2.259	0	40	JEAB	
O=C1c2ccccc2S(=O)(=O)N1CCSc1nc(CN2CCOCC2)nc2ccccc12	14254790	VBNZWSDXXZLUMA-UHFFFAOYSA-N	470.576	2.399	0	40	JEAB	
CCOCC(=O)N1CCN(C(=O)c2cn(C(C)C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	16839044	AIJAGHNBFLBFCL-UHFFFAOYSA-N	451.527	2.041	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1	19593916	YNUULXRKYMDVSK-QHCPKHFHSA-N	493.543	2.220	0	40	JEAB	
COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCN2CCOCC2)cc1	19809909	BDJUTLDSBVAUEA-JOCHJYFZSA-N	482.606	2.354	0	40	JEAB	
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C1	20493509	MAOVPYJHCQQIRH-IBGZPJMESA-N	458.584	2.116	0	40	JEAB	
CCOc1ccccc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1	22829450	NHSWFDRBRYCFDC-UHFFFAOYSA-N	474.627	2.034	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)CC1	24608324	PWPTYGUTLXNHOI-UHFFFAOYSA-N	457.980	2.183	0	40	JEAB	
O=c1[nH]c(CN2CCN(Cn3ncc4ccccc4c3=O)CC2)nc2sc3c(c12)CCCC3	24716218	MBOCXHAESLNYQU-UHFFFAOYSA-N	462.579	2.349	0	40	JEAB	
COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N[C@]1(C)CCS(=O)(=O)C1)CC2	24788028	KUUVHLYNGFCRHW-FGZHOGPDSA-N	464.609	2.406	0	40	JEAB	
OCCN1CCN(c2nc(Nc3ccc4c(c3)OCO4)c3cnn(-c4ccccc4)c3n2)CC1	28406119	WXILQMNBJAIHOX-UHFFFAOYSA-N	459.510	2.402	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1	67287035	BHHHBWIBQOTIQA-FQEVSTJZSA-N	468.583	2.192	0	40	JEAB	
CC(=O)c1ccc(N2CCN(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)CC2)c(F)c1	89292070	VBUDEDHDEUKQRL-FQEVSTJZSA-N	465.591	2.109	0	40	JEAB	
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2cc3cccc4c3n(c2=O)CCC4)o1	96222235	XJEUIYDNJHUEJG-IBGZPJMESA-N	480.517	2.134	0	40	JEAB	biogenic
COC[C@H](C)NC(=O)Cn1c(=O)/c(=C/c2c(F)cccc2Cl)s/c1=C/C(=O)C(C)(C)C	96794482	FBHATILNYREQKI-KIWOJQQLSA-N	468.978	2.078	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C	222774708	HYGZDKNBEJRYBW-UHFFFAOYSA-N	495.623	2.356	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	408814030	PPAOVFYCCBDBTJ-RZXXJPOTSA-N	495.557	2.219	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Br)c(Cl)c3)C(=O)[C@H]12	409294542	MOXUYYVCAVMONS-CUYVQJCZSA-N	484.686	2.368	0	40	JEAB	
CCOC(=O)c1sc2nc(CN(C)C)nc(Nc3ccc(N4CCNC(=O)C4)nc3)c2c1C	513154648	MIZKTEVYHIUQCS-UHFFFAOYSA-N	469.571	2.313	0	40	JEAB	
O=C(c1ccncc1)N1CCCCC2(CCN(Cc3ccccn3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643580920	YXONWFQLMFLAKR-BJKOFHAPSA-N	496.608	2.040	0	40	JEAB	
O=C1CN(C2CCOCC2)Cc2ccccc2OCC=C[C@H]2CN1CC[C@H]2CC(=O)N1CC[C@@H](O)C1	958317789	NRGBTBHIPBNCSK-WRALFONMSA-N	497.636	2.064	0	40	JEAB	
CCCCN(C(=O)COC(=O)c1ccc(F)cc1Cl)c1c(N)n(CCC)c(=O)[nH]c1=O	3535419	FDFRGCGDMBGQJI-UHFFFAOYSA-N	454.886	2.311	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3N3CCN(C)CC3)cc2)C[C@@H](C)O1	9223288	QAJFODYHXYAEIV-RTBURBONSA-N	472.611	2.489	0	40	JEAB	
O=C(Cc1csc(-c2cccnc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9415897	WKGYHHLFTPQJAL-UHFFFAOYSA-N	486.575	2.052	0	40	JEAB	
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(=O)n(Cc2ccccc2)n1	9449601	OPAWBGZQZXYVJF-UHFFFAOYSA-N	488.953	2.218	0	40	JEAB	
O=C(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1cn(CC(=O)N2CCOCC2)c2ccccc12	9518897	WVAGGDSLEUZXAX-UHFFFAOYSA-N	478.524	2.171	0	40	JEAB	
CCOC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1	9629764	DRKJHMIXADOKHW-UHFFFAOYSA-N	485.971	2.427	0	40	JEAB	
CC(C)Cn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nc2ccccc2c1=O	9716070	GYQYZEBPOIXRSD-UHFFFAOYSA-N	471.583	2.126	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)CC1	9728738	SLTFMJLLXNMGPK-JOCHJYFZSA-N	496.589	2.166	0	40	JEAB	
C[C@H]1CN(C(=O)CSc2ccccc2C(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)C[C@@H](C)O1	13134074	KKMXPFOYQISHQH-TVFCKZIOSA-N	464.584	2.207	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1ccccc1	13143587	RYISJIZOLZLLOD-OOIVEFLKSA-N	478.526	2.262	0	40	JEAB	
CC(C)[C@@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503304	CBQNLVCRSRDIEH-UGKGYDQZSA-N	465.616	2.056	0	40	JEAB	
CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	14200713	PGIVJSNEKQRMAZ-GOSISDBHSA-N	468.501	2.136	0	40	JEAB	
Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c2ccccc21	14221270	OVYGGZMDLSGUPE-UHFFFAOYSA-N	483.377	2.180	0	40	JEAB	
CCCNC(=O)CSc1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)s1	22094154	VZZSKMNGHDXRSR-LBPRGKRZSA-N	454.599	2.205	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nc(CN4CCOCC4)cs3)C2)s1	22702047	MPZFHBGBKDCCPO-HNNXBMFYSA-N	470.642	2.385	0	40	JEAB	
COc1cc(C)c(CN2CCN(CC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1OC	22799131	FKCOTUCEIAAWOU-UHFFFAOYSA-N	452.599	2.479	0	40	JEAB	
O=C(CN1CCN(CCOc2ccc(Cl)cc2)CC1)N1CCN(C(=O)c2cccs2)CC1	22803130	LIIFGBTWDDABKH-UHFFFAOYSA-N	477.030	2.383	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCN([C@H](C)C(=O)NC3CC3)CC2)sc2c1CC[C@@H](C)C2	22807546	RCZIORPBSFVUFR-HZPDHXFCSA-N	476.643	2.273	0	40	JEAB	
CCc1nn2c(=O)cc(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nc2s1	23704626	CIFARLBIWCNSJD-UHFFFAOYSA-N	487.529	2.239	0	40	JEAB	
Cc1c(NC(=O)[C@@H]2CS[C@H](Cc3ccc(F)cc3)C(=O)N2)c(=O)n(-c2ccccc2)n1C	25462325	ASRISOHBKNGFGC-RBUKOAKNSA-N	454.527	2.405	0	40	JEAB	
Cn1c(=O)c2c(nc(CN3CCN(c4cccc(Cl)c4)CC3)n2Cc2ccccc2)n(C)c1=O	57105564	PMJINWQTJFICES-UHFFFAOYSA-N	478.984	2.458	0	40	JEAB	
COc1ccc(CNC(=O)Cn2c(-c3ccc(F)cc3)nc(C)c(CCO)c2=O)cc1OC	67301060	HBJBIVHWKPVLLU-UHFFFAOYSA-N	455.486	2.226	0	40	JEAB	
COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccn4)CC3)nc2N)cc1Cl	67336112	XGZCBXJBXPTANO-UHFFFAOYSA-N	460.947	2.275	0	40	JEAB	
COC(=O)CC1CCN(C(=O)[C@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1	72405905	XYJUJDMFAKFEPL-INIZCTEOSA-N	450.967	2.362	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O	97653928	FFXZEIMCJSNAGQ-GZTJUZNOSA-N	481.563	2.311	0	40	JEAB	
COCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1	222734073	KGFCLTNMHYGWDI-IBGZPJMESA-N	487.622	2.240	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223982140	QOOUEJRSFCMZRC-SFHVURJKSA-N	491.610	2.332	0	40	JEAB	
CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224105150	XSIAYDSZRIXVSV-SFHVURJKSA-N	471.579	2.411	0	40	JEAB	
O=C(c1ccccc1OCCN1CCOCC1)N1CCOC[C@@H](Cc2cccn3nccc23)C1	257245069	INYZLXXNRMJYMC-NRFANRHFSA-N	464.566	2.377	0	40	JEAB	
Cn1c(=O)oc2cc(S(=O)(=O)N3C[C@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc21	260743368	PDFLGPBWCYQHHY-JOCHJYFZSA-N	479.514	2.404	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704917	VQVCAPPAXQKVCP-CYBMUJFWSA-N	494.522	2.055	0	40	JEAB	
CCOCCCNC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1	409236022	REKHNKOPYZXJGL-UHFFFAOYSA-N	480.583	2.146	0	40	JEAB	
O=C(CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1)N1CCO[C@@H](c2cc[nH]n2)C1	643559019	ZAHRESJMRPWVKA-XMMPIXPASA-N	495.624	2.313	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2	2888461	RBUHQOAHRPHMLX-LBPRGKRZSA-N	470.503	2.437	0	40	JEAB	
CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nc2s1	3444664	KAMKLLQUHYPCON-GFCCVEGCSA-N	467.594	2.057	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCn3nc(-c4cccs4)oc3=O)CC2)cc1	8719521	QFCCDUILTVUCMU-UHFFFAOYSA-N	476.580	2.187	0	40	JEAB	
COC[C@H](C)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1=O	9197040	MJOBLOXWQQFJDG-PKOBYXMFSA-N	459.568	2.030	0	40	JEAB	
O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)Nc1ccc2c(c1)OCCO2	9303791	ZVUHCITTXDRADX-INIZCTEOSA-N	491.541	2.143	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1	9443972	QAOUFTHXDFZGGH-UHFFFAOYSA-N	462.553	2.323	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)c1C	9487256	KIQJLACWYFDMPA-SFHVURJKSA-N	489.594	2.471	0	40	JEAB	
CCOc1ccccc1N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1	9793344	KAKPJYMKPRXXDZ-FQEVSTJZSA-N	468.579	2.347	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	10342447	UCAOBXHWYCYISH-XZOQPEGZSA-N	496.564	2.328	0	40	JEAB	
COc1ccc(-c2nc(SCC(=O)N3CCCCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758118	BOVZNUDQLVWKAS-UHFFFAOYSA-N	469.567	2.198	0	40	JEAB	
Cc1csc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)n1	11758203	KDPPMAWBYRDCLS-UHFFFAOYSA-N	472.527	2.329	0	40	JEAB	
COC(=O)c1cc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)ccc1OC	12790245	CWJOORVEIOCBSG-QGZVFWFLSA-N	450.488	2.090	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC	12893861	YZYGCHOQBUCODP-SURPGJSWSA-N	478.501	2.078	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1	13039499	YUQPUFNXWBJDSB-UHFFFAOYSA-N	458.540	2.247	0	40	JEAB	
COc1ccc([C@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)NN2C(=O)CNc2ccc(F)cc2)cc1	13571892	FWJQZEWSMFLRCJ-LJQANCHMSA-N	481.484	2.029	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(N(C)S(C)(=O)=O)cc1OC	13582692	QUMNZXXHOTVXAN-UHFFFAOYSA-N	463.556	2.071	0	40	JEAB	
C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc5c(c4)OCO5)[C@H]4C=C[C@@]3(O4)[C@H]12	15894164	LSRIMIMKYMVJJN-OHKPBMLXSA-N	462.458	2.448	0	40	JEAB	biogenic
CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1	16111632	XUKKERUJYPUFFI-UHFFFAOYSA-N	477.558	2.444	0	40	JEAB	
COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC	16601258	BHTLVQVKNSLXHW-UHFFFAOYSA-N	462.568	2.016	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCn2c(=O)n(C)c3ccccc32)NC(=O)N[C@H]1c1ccccc1	21735216	OQFWPAQTOYEXBT-QFIPXVFZSA-N	478.505	2.145	0	40	JEAB	
Cc1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1	22409198	LAGJGQNSVYISQX-UHFFFAOYSA-N	484.560	2.446	0	40	JEAB	
CC(C)CNC(=O)c1ccc2c(=O)n(C(C)C)c3nn(CC(=O)NCc4ccccc4)c(=O)n3c2c1	23126105	KWYXSSCSDIHIID-UHFFFAOYSA-N	490.564	2.094	0	40	JEAB	
CCN(CC)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1	23172844	BGFGKHMOKRQZON-QFIPXVFZSA-N	459.612	2.390	0	40	JEAB	
O=C(CN1CCN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1)N1CCCC1	23249356	CTUJZWGAJRIEMH-LJQANCHMSA-N	455.628	2.242	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(Cc2ccncc2)CC1	23866734	APPYHUOEJZEVDQ-IBGZPJMESA-N	479.002	2.150	0	40	JEAB	
NC(=O)c1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCOCC4)sc32)cc1	32615664	JADIGECFEIGHCJ-UHFFFAOYSA-N	490.545	2.094	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccccc1	32905091	CIXNXFDRGNWVTJ-FPOVZHCZSA-N	454.552	2.397	0	40	JEAB	
O=C(N[C@H](COc1ccccc1F)c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	32936659	AUUFHVXUGGTIMK-YLJYHZDGSA-N	473.526	2.228	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)CC1	33175696	ILRIJYCMSHVFIG-UHFFFAOYSA-N	460.494	2.041	0	40	JEAB	
CCN1CCN(C(=O)c2nnc3c(-c4ccc(OC)c(OC)c4)c(COC)nn3c2C)CC1	40372699	VDAZDYGJXKBQOF-UHFFFAOYSA-N	454.531	2.041	0	40	JEAB	
COc1cc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc(OC)c1OC	40478011	PCWFSDZZIVHZAT-UHFFFAOYSA-N	484.900	2.354	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CN(Cc3cccs3)C[C@H]3CCCO3)CC2)cc1	57289961	IXGSKEROSHQXSS-HXUWFJFHSA-N	493.651	2.271	0	40	JEAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCSc2nc(C)n[nH]2)CC1	222582422	JVWMGUQOCDAVGQ-UHFFFAOYSA-N	488.035	2.474	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222936696	MKPONXCIGKMUPB-LJQANCHMSA-N	477.583	2.023	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc2c(c1)OCO2	225539336	IXQHCROPJRJJJQ-UHFFFAOYSA-N	460.552	2.436	0	40	JEAB	
CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cc1	408589220	DZYNHSJUIDORPS-INIZCTEOSA-N	462.524	2.290	0	40	JEAB	
CO[C@@H]1CN(C(C)=O)C[C@H](C(C)C)[C@@H](c2cccc(F)c2)N(C(C)=O)CCCCOC[C@@H](O)[C@H]1O	643586743	AQRQAMKLELKYHC-ZFXZZAOISA-N	496.620	2.383	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O	926661	BQRQBXVFCSKXBP-UHFFFAOYSA-N	450.499	2.490	0	40	JEAB	
O=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1	3269546	KHMZGAATZFHXNK-UHFFFAOYSA-N	478.527	2.271	0	40	JEAB	
O=C(OCn1nnc2ccccc2c1=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	3443691	FHPXFCKABVUDGW-UHFFFAOYSA-N	462.915	2.047	0	40	JEAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	3958734	VBWBRAIDMPRMHW-LYCSZFELSA-N	474.462	2.302	0	40	JEAB	
NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(=O)C1CCCCC1	4277854	MKSLUOVISRVMFJ-GOTSBHOMSA-N	497.640	2.255	0	40	JEAB	biogenic,in-vitro
O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)NC(=O)N[C@@H]1CCS(=O)(=O)C1	8750867	AZIWHUSNHUWZIL-OAHLLOKOSA-N	471.564	2.478	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c(=O)[nH]c1=O	9255040	OXAKEDSNSPUKRD-BQYQJAHWSA-N	498.923	2.394	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1	9283313	IAZNVRQATOXUGU-FQEVSTJZSA-N	485.562	2.455	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1ccncc1	9304973	PCGPNXBWHFIRTM-PXNSSMCTSA-N	476.624	2.359	0	40	JEAB	
Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1nc2ccccc2c(=O)[nH]1	9426791	RZRRLLHQRWNSQE-UHFFFAOYSA-N	450.480	2.003	0	40	JEAB	
COc1ccccc1S(=O)(=O)N[C@@H](CCSC)C(=O)NCc1ccc2c(c1)OCO2	9466317	YZABYDBDOSYCSW-HNNXBMFYSA-N	452.554	2.140	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)NC(=O)N[C@H]1C	9508384	FTZNJFBMTFUYHK-AWEZNQCLSA-N	477.473	2.158	0	40	JEAB	
COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)cc1OC	9583981	ZCHKLJKWLOVLLF-RUZDIDTESA-N	451.523	2.488	0	40	JEAB	
CCC(=O)N(c1nnc(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)s1)C1CC1	9712312	SNJLHEFXWZLTSC-UHFFFAOYSA-N	466.589	2.068	0	40	JEAB	
O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1cccs1	9831818	UOQOKBUAWQWQDB-HNNXBMFYSA-N	487.625	2.161	0	40	JEAB	
CN(C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)[C@H]1CCS(=O)(=O)C1	9882205	PFUANEPXHMGAQF-AWEZNQCLSA-N	469.412	2.040	0	40	JEAB	
O=C(CNC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)c(F)c1F	9883832	XKYCLLMOSVRDNF-UHFFFAOYSA-N	461.487	2.321	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O	9909841	PGUACQRNPTXDPZ-XMMPIXPASA-N	484.940	2.227	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2ccc(OC)c(OC)c2)n2nnnc2N1	10232366	FOIWWZBVCUZJNU-FQEVSTJZSA-N	481.465	2.032	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	10433675	QEBGCVMHXVBIJJ-HXUWFJFHSA-N	478.498	2.488	0	40	JEAB	
CC[C@H](C)[C@@H](NC(=O)CNC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O	11865541	XIVFAQOUGWNBFA-WHEQGISXSA-N	488.537	2.316	0	40	JEAB	biogenic
O=C(O[C@H](C(=O)N1CCOCC1)c1ccccc1)C1CCN(S(=O)(=O)c2cccs2)CC1	12746823	CQWNXNDCHQMLPA-FQEVSTJZSA-N	478.592	2.292	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	13114826	KQXSOWYVWXKXHV-SQJMNOBHSA-N	481.574	2.163	0	40	JEAB	
O=c1c(C(c2ccccc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2	13144214	VTGFDJKIUZDPRQ-UHFFFAOYSA-N	456.549	2.383	0	40	JEAB	
C[C@H](OC(=O)c1ccccc1OC(F)F)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	14241612	PRONKEBCFUFMKY-AWEZNQCLSA-N	484.477	2.493	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnnn1-c1ccccc1C	15088766	YFZPKTGAEDYRDN-UHFFFAOYSA-N	488.595	2.031	0	40	JEAB	
COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2	15672349	SEJBNWBIITYDBM-PZJWPPBQSA-N	451.567	2.330	0	40	JEAB	biogenic,in-vitro
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc(C(=O)OC)c1	16194007	QTIQHOFBOKJESD-UHFFFAOYSA-N	490.534	2.498	0	40	JEAB	
COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl	16226843	BXKOIMYAAQHBFX-UHFFFAOYSA-N	469.972	2.496	0	40	JEAB	
O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)c2c(nc(N3CCOCC3)[nH]c2=O)N1	19961041	BNTXAOXBXGJVRI-SFHVURJKSA-N	461.478	2.463	0	40	JEAB	
CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1	20032910	KMYJUDWHOGMOKD-UHFFFAOYSA-N	481.640	2.120	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)c1C	21373942	AZRCBJNCIIAJHA-OAHLLOKOSA-N	450.513	2.236	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(Cl)cn1	21763220	CUMVLWVSONLUPX-UHFFFAOYSA-N	465.890	2.110	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1	24537116	NOXCOFQCZRJNME-QGZVFWFLSA-N	473.555	2.129	0	40	JEAB	
CN1CCN(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2nc3ccccc3nc21	25091224	GSIWUQSYTLVIBM-RUZDIDTESA-N	456.506	2.196	0	40	JEAB	
Cc1cccc(OCCC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1	32910240	MZRJFJOAGANHQG-UHFFFAOYSA-N	474.579	2.457	0	40	JEAB	
CC(C)Cn1c(SCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)nnc1-c1ccco1	34857527	PFZAMZCTBXORCD-UHFFFAOYSA-N	462.620	2.345	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c2cc(OC)ccc2n1C	35848312	SMRDSCXCESSRGR-UHFFFAOYSA-N	468.510	2.353	0	40	JEAB	
O=C(CCn1ccc2ccc(Br)cc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	61721430	MSSACBYVPVMOFM-QGZVFWFLSA-N	454.390	2.125	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O	101175582	FBHZBLHSTRRTPG-DZPMFPFUSA-N	499.614	2.449	0	40	JEAB	
O=C1CC2(CCN(C(=O)CN3N=N[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]43)CC2)Oc2ccccc21	102627999	JOZQVQHDGZXMTL-YADHBBJMSA-N	473.489	2.006	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)N[C@H](C)c4ccc(OC)cc4)c(=O)c3s2)C1	106549875	ZWPZHAWSQVUQKA-WBVHZDCISA-N	498.609	2.092	0	40	JEAB	
Cc1c(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C	113943444	CHJMWVZZCFFOMT-UHFFFAOYSA-N	486.550	2.398	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)cc1	138853731	SJAZYYHPWMKHTG-OAHLLOKOSA-N	487.896	2.192	0	40	JEAB	
Cn1c(=O)oc2cc(S(=O)(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc21	260740207	MEUOZIAWZWQRCI-HSZRJFAPSA-N	493.541	2.447	0	40	JEAB	
CC(C)[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O	2965443	WKKLXYJSYPCFFA-HXUWFJFHSA-N	499.618	2.041	0	40	JEAB	
CCN(C[C@@H](O)c1cccc(O)c1)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3307216	WYCJOEDUYHRBOB-HXUWFJFHSA-N	465.597	2.165	0	40	JEAB	
O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc2c(=O)n3c(nc2c1)CCC3	3531559	CLPJSUMMNMDKEC-UHFFFAOYSA-N	467.279	2.470	0	40	JEAB	
Cc1ccc(N2CCn3c2nn(CC(=O)N2CCC(Cc4ccccc4)CC2)c(=O)c3=O)cc1	8849615	GXLSWCQITGIFBI-UHFFFAOYSA-N	459.550	2.346	0	40	JEAB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	9494490	NDMQGFLKOBMPLR-KPKJPENVSA-N	489.569	2.025	0	40	JEAB	
O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1c2c(nc3ccccc13)CCC2	9661676	RRPFSZVVAKLGRL-UHFFFAOYSA-N	479.558	2.413	0	40	JEAB	
O=C(Nc1cccc(Cl)c1)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1	9708544	AZNPIHIKQMOGPA-UHFFFAOYSA-N	463.943	2.318	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(F)cc2)CC1	9764218	USFIPJWYNBDOQC-HSZRJFAPSA-N	489.569	2.135	0	40	JEAB	
O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc(OCc2ccccc2)cc1	10040317	DNPZPGSPLRQHQD-UHFFFAOYSA-N	496.541	2.086	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1cc(OC)ccc1OC	10433672	GNOMTRVWZSEIRQ-FQEVSTJZSA-N	478.498	2.488	0	40	JEAB	
CCCn1c(CCC(=O)N2CCC(NC(=O)c3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21	10556483	OCMIDBDSJZCFBC-UHFFFAOYSA-N	497.621	2.447	0	40	JEAB	
O=C(O)CNC(=O)[C@@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1	11866968	IEGBJMUUYMZJFL-QHCPKHFHSA-N	464.474	2.109	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1	12696454	PVOCQMCMASZVAZ-UHFFFAOYSA-N	457.552	2.359	0	40	JEAB	
CCCn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21	12747684	NBAOQOVULOFACB-UHFFFAOYSA-N	456.568	2.136	0	40	JEAB	
CC(C)CN(C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)[C@H]1CCS(=O)(=O)C1	12972854	QOQGPJWAZAXERU-HNNXBMFYSA-N	488.536	2.031	0	40	JEAB	
C[C@@H](SC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(C(N)=O)cc1	13572460	UAIVGZCGDFYQDX-FMKPAKJESA-N	456.593	2.412	0	40	JEAB	
Cc1cccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c1	13815156	ODVQLXGKARNUNG-NARGUJOISA-N	466.925	2.147	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2cccc(Cl)c2)CC1	16187670	XFXPVJPIGWWNNB-UHFFFAOYSA-N	455.939	2.457	0	40	JEAB	
CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)cc1	17307324	ZMJYRBUMFKDDPU-UHFFFAOYSA-N	469.563	2.067	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1	19236461	NGNNMOWVJBPQEA-XMMPIXPASA-N	473.581	2.377	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccccc1OC	19817981	DABNITGNWUUYKB-RTWAWAEBSA-N	454.502	2.363	0	40	JEAB	
CC(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(C)C	23979766	BMSQKCIHNMTPTI-INIZCTEOSA-N	469.913	2.352	0	40	JEAB	
O=C(NCCC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	24683868	GTSFIPIOKLMNLX-UHFFFAOYSA-N	472.611	2.113	0	40	JEAB	
CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1	31772882	UXGOSJZGAJPOSE-HXUWFJFHSA-N	471.622	2.247	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)CC1	34891236	FFZAXHDBQPBAPC-UHFFFAOYSA-N	459.403	2.187	0	40	JEAB	
Cc1cn([C@H]2C[C@@H](OC(=O)c3ccccc3)[C@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O	35183172	SNKWLBSAKXIYKF-HSALFYBXSA-N	450.447	2.215	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	35380135	JFWXZVHJYVDGJE-OAQYLSRUSA-N	471.579	2.128	0	40	JEAB	
CC(=O)N1CCN([C@@H](C(=O)O)c2cn(CCC(=O)O)c3cc(Br)ccc23)CC1	36360177	XMPUIJKXRQNSPI-GOSISDBHSA-N	452.305	2.168	0	40	JEAB	
Cc1cc(NC(=O)CN(C)C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)no1	40013122	JOTYXZWWSYMXOS-UHFFFAOYSA-N	488.488	2.500	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222574914	FNPIFMANMCHLNH-HNNXBMFYSA-N	484.981	2.255	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC(N)=O)cc2)CC1	222594452	FQSGMYPLQCOJPV-UHFFFAOYSA-N	465.959	2.416	0	40	JEAB	
CN(c1ccc(OCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O	223039132	FTJBMSJZBVGOSN-SFHVURJKSA-N	461.540	2.009	0	40	JEAB	
COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)c2ccco2)cc(C(=O)OC)c1	250370163	NVYHLQYJUGRNDM-GUDVDZBRSA-N	497.504	2.133	0	40	JEAB	
Cc1c(NC(=O)CN2CCN(Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)cnn1C	257310920	UHENMQLJUUAHJI-JOCHJYFZSA-N	476.629	2.200	0	40	JEAB	
O=C1CO[C@@H](C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)[C@@H](c2ccc(Cl)cc2)N1	257342522	ZPAUQOFMRHWKLN-HZPDHXFCSA-N	462.833	2.420	0	40	JEAB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O	409070223	LAUUDLWZWWKGSL-UGZWPXFQSA-N	491.259	2.352	0	40	JEAB	
CCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCC(=O)N2CCOCC2)cc1	585270518	YLPBSXVLAZVZLK-OAQYLSRUSA-N	458.555	2.195	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)c2cccc(I)c2)c(=O)[nH]c1=O	3528693	TWJLYHFIXPBESV-UHFFFAOYSA-N	456.284	2.190	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)cc(C(=O)OC)c1	8647177	DOZXZSKICWLRTF-JOCHJYFZSA-N	473.869	2.319	0	40	JEAB	
C[C@@H](OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)Nc1ccc(OC(F)F)c(Cl)c1	8748592	BAHMXYDBKSUGDR-SNVBAGLBSA-N	475.857	2.309	0	40	JEAB	
O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	8754782	PXSCZNBBUDQQMA-UHFFFAOYSA-N	453.314	2.325	0	40	JEAB	
COc1ccccc1NC(=O)c1ccc(NC(=O)CNC(=O)C(=O)NCc2cccs2)cc1	8883136	OXLBQXXFDFWBBJ-UHFFFAOYSA-N	466.519	2.380	0	40	JEAB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(OC(=O)c2ccco2)cc1	8927412	HSCJWOIZPWOVOW-GOSISDBHSA-N	476.441	2.418	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1ccc(-n2cncn2)cc1	9575433	FYNSKZWKOOTVBQ-UZLBHIALSA-N	455.540	2.216	0	40	JEAB	
Nc1c(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c(=O)[nH]c(=O)n1C1CC1	9713770	DVLIVGKXMRCTGQ-UHFFFAOYSA-N	464.507	2.329	0	40	JEAB	
Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3c(cnn3CCO)c2=O)cc1	10188024	RPDRBRXVOLTWTG-LJQANCHMSA-N	462.535	2.333	0	40	JEAB	
O=C1C[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1	12391352	SDHVXNVLQXLGAX-INIZCTEOSA-N	459.462	2.126	0	40	JEAB	
Cc1cccc(NC(=O)CSCC(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c1	12690580	OQAURVVMWWXVRA-FQEVSTJZSA-N	490.603	2.430	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2cccc(C(F)(F)F)c2=O)c(=O)[nH]c1=O	12798491	UCWMQEPGLFSVKG-UHFFFAOYSA-N	491.470	2.333	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1C(N)=O	12893516	XKEMSEOHKKOBNX-UHFFFAOYSA-N	458.462	2.182	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)NC(=O)NC1	12980807	AWIMUSHNOKLPFJ-OAHLLOKOSA-N	499.545	2.113	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC[C@H]2CCCO2)C(C)C)cc1	13502941	NRNWSUMSCFAUHT-AUSIDOKSSA-N	491.610	2.215	0	40	JEAB	
COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)cc1	15687805	WQYVKUGGDQDPGN-MRXNPFEDSA-N	458.540	2.430	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(S(C)(=O)=O)cc1	16108992	RIWGPORRGOGUDE-INIZCTEOSA-N	450.582	2.368	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1	18233721	FZHWWZXUNUPANV-GHTZIAJQSA-N	463.563	2.487	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NNS(=O)(=O)c2ccccc2OC(F)(F)F)nc1	23393610	KXYVEVXNVFVHEP-UHFFFAOYSA-N	468.479	2.316	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)c1	24688812	MUKIQWOSSMCTKR-UHFFFAOYSA-N	483.550	2.384	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)c2)CC1	36811442	ASNVCERZIPZMGO-GOSISDBHSA-N	486.594	2.013	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CSc2nnc3c(=O)n(-c4ccccc4)ccn23)CC1	46047352	IOCCIUPXHXTFIC-UHFFFAOYSA-N	476.562	2.330	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N2CCS(=O)(=O)CC2)c1	52518707	FHMLUGLIZIFMNV-OAQYLSRUSA-N	457.552	2.465	0	40	JEAB	
N=C1[C@H](O)[C@@]2(I)c3ccccc3N3C(=N)[C@H](O)[C@@H]4c5ccccc5N1[C@@H]4[C@@H]32	53278907	OHXRFXUHYNXSGY-FPEUBTHASA-N	472.286	2.181	0	40	JEAB	in-vitro
COc1ccc(OC)c(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1	55408557	AWFHZSZTUZPPQI-VQTJNVASSA-N	464.971	2.414	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223481587	QZIHOGCRGNEEQV-IBGZPJMESA-N	461.584	2.057	0	40	JEAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)n2)cc1OC	223619095	SBDVKTLVYWELSH-UHFFFAOYSA-N	472.523	2.484	0	40	JEAB	
COc1ccc(OC[C@H](C)NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1	223858430	QGQIVSBXJFOSRO-INIZCTEOSA-N	450.557	2.470	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224652037	DBALDKIPMHVAKK-QGZVFWFLSA-N	475.567	2.125	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225208913	BJGWZNYCMNRACE-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
COc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O	225464221	SPSPUQJCQWUJOQ-SFHVURJKSA-N	461.584	2.403	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(C)o1	408980633	GFRHNYVSGVLMCR-LAINMTBBSA-N	482.514	2.163	0	40	JEAB	
Cn1c(N)c(C(=O)COc2c(Br)cc(Br)c3cccnc23)c(=O)n(C)c1=O	3321633	AXGDABNKRKQURY-UHFFFAOYSA-N	498.131	2.001	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccn3)C2)cc1	3841411	LJKJXLUTIXKQSB-DLBZAZTESA-N	480.546	2.312	0	40	JEAB	biogenic,in-vitro
CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1	4166387	OHSTVBIBGKLMDM-QGZVFWFLSA-N	473.551	2.098	0	40	JEAB	
CSCC[C@H](NC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)NCC(=O)O	8790394	ISZDCSVLQSKXHA-KRWDZBQOSA-N	474.535	2.446	0	40	JEAB	biogenic
COc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)CC2=O)c1	9095597	OYLOSOVSPHSIPS-UZLBHIALSA-N	473.551	2.144	0	40	JEAB	
CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1	9138315	LHLPGJMLRUKYKX-UHFFFAOYSA-N	487.003	2.128	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(N2CCCC2=O)cc1	9255308	LATIQGITZXCMKT-UHFFFAOYSA-N	459.524	2.234	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)Nc1cccnc1	9341845	SZBFQYDEIUCHBG-PXNSSMCTSA-N	476.624	2.359	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1c[nH]c2ccccc12	9409922	PLINVVKXBBFBHP-UHFFFAOYSA-N	482.606	2.434	0	40	JEAB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCCOc1ccc(Br)cc1	9463945	QKQVICOTAQFZIS-GFCCVEGCSA-N	453.314	2.498	0	40	JEAB	
CCn1c(COC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21	9467289	FSKBUJPURLSSEL-IBGZPJMESA-N	498.605	2.441	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1	9540515	PVIYIDXGYFMNHJ-UHFFFAOYSA-N	493.029	2.449	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@H]2c2ccc(OC)c(OC)c2)cc1	10232126	DDYMXHWXPJDAKU-FQEVSTJZSA-N	465.466	2.414	0	40	JEAB	
COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)c1	12031390	FHSBTWUVBRFRLO-AWEZNQCLSA-N	457.501	2.056	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Cc1ccc(Cl)nc1	12867865	WGUCZTOTICBXSZ-UHFFFAOYSA-N	473.382	2.480	0	40	JEAB	
CCOC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	13003641	LLZPXNNDEMFRAX-UHFFFAOYSA-N	473.523	2.148	0	40	JEAB	
CNS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1	13096350	GUVZHBQUYDCRPC-UHFFFAOYSA-N	451.570	2.412	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC(=O)NC3CCCCCC3)C2)cc1	13655653	KXITXHJVPAPQPT-QGZVFWFLSA-N	451.589	2.051	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C=O)CC2)c2ccc(Br)cc2)cc1	13672807	HGEWURONIMCXIN-UHFFFAOYSA-N	480.384	2.253	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(Cl)cc1	13775017	GKCFSTBCJOPXDH-WOOAAIBNSA-N	479.945	2.408	0	40	JEAB	
CCOc1ccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CC2=O)cc1	14913664	KAIHMDFERHANKP-QGZVFWFLSA-N	475.542	2.110	0	40	JEAB	
C[C@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C	16717164	VANJISHNWMXYNP-JYJNAYRXSA-N	453.495	2.023	0	40	JEAB	
COc1cc(/C=C/C(=O)NCCS(=O)(=O)N2CCc3ccccc3C2)cc(OC)c1OC	16943287	DTZQNKOZAQRETE-CMDGGOBGSA-N	460.552	2.230	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)CC1	20233865	OMFVYGTWDKSSMR-UHFFFAOYSA-N	461.540	2.191	0	40	JEAB	
COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O	20483195	XJBQFMQTRKFUCE-UHFFFAOYSA-N	490.563	2.296	0	40	JEAB	
CN1CCN(CCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1	22934838	KNKBULRLZFFXIU-UHFFFAOYSA-N	465.447	2.293	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)c1	23134633	GUUCBFNJZITIQI-UHFFFAOYSA-N	460.531	2.084	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCn2nc(O)ccc2=O)ccc1C	32675728	QSOSDLPPHBSPAD-UHFFFAOYSA-N	458.496	2.096	0	40	JEAB	
CS(=O)(=O)N1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1	40062153	GLJMRTNUJNQSCG-NRFANRHFSA-N	459.568	2.064	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCCC(=O)O)c(C)c1N(C)S(=O)(=O)c1ccc(F)cc1	95117031	ZNOHDFACKBVSES-UHFFFAOYSA-N	458.533	2.411	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N([C@H](C)C(=O)O)C(=O)[C@H]54)[C@H]23)cc1	217621941	SVYMQMPCUJNMDW-JBAUIJOBSA-N	486.571	2.391	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	222954955	WIMRBJOPOKKOFW-OAHLLOKOSA-N	453.511	2.284	0	40	JEAB	
COc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1	224323738	NAXOIUPWSKSQDB-UHFFFAOYSA-N	466.581	2.247	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	230068882	XFSPHDAIFKXTSL-MOPGFXCFSA-N	464.971	2.414	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@H]2O4)no1	245227164	DKBNWCIOIARKGE-HLBMGHDMSA-N	450.495	2.191	0	40	JEAB	
CCn1c(=O)oc2cc(NC(=O)CN3C[C@]4(NC(C)=O)CN(C)CC[C@@H]4[C@H]3c3ccccc3)ccc21	257314652	UXXLOXGWXLERJC-FZBZCGEPSA-N	491.592	2.436	0	40	JEAB	
CS(=O)(=O)N1CCC[C@@H](c2nc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccn23)C1	306138454	RXUGULCHZRRQBC-LJQANCHMSA-N	467.595	2.436	0	40	JEAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	409205721	FHWZHGXTCLSCLI-GOSISDBHSA-N	489.594	2.215	0	40	JEAB	
O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)N3CCNC(=O)C3)ccc2OCCCCCN1	643575549	MBBYBYXKUYTOGS-UHFFFAOYSA-N	492.620	2.259	0	40	JEAB	
CCCN(C(=O)c1cn(CC)c2nc(C)ccc2c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3410245	VVWPFGNHNQUXLS-UHFFFAOYSA-N	488.548	2.262	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccccc4)n3C)CC2)cc1	9120142	JPYWXMYHVJDUKE-UHFFFAOYSA-N	471.608	2.416	0	40	JEAB	
CCCn1c(N)c(C(=O)CSC2=N[C@@H](C(C)C)C(=O)N2c2ccc(C)cc2)c(=O)n(C)c1=O	9632522	BSLRFZDAOSZHTQ-SFHVURJKSA-N	471.583	2.191	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)ccc1F	9708514	GJMKFWKZWOCOTK-UHFFFAOYSA-N	454.545	2.336	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1C	12467225	NTDXNQUMNRLHOT-LJQANCHMSA-N	485.541	2.422	0	40	JEAB	
COc1cc(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1OC(F)F	12736274	QCTFEJVVJFBRIO-ZDUSSCGKSA-N	485.509	2.281	0	40	JEAB	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)n2N)cc1	13039288	LCEXHGKXNPTDQL-UHFFFAOYSA-N	471.587	2.334	0	40	JEAB	
CCc1ccc(N2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	13541035	SISNMOGMCWYMIA-NRGSMNHXSA-N	480.952	2.401	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)CC2)cc1F	14067737	QFCBEVYOSPHCHB-HXUWFJFHSA-N	491.585	2.250	0	40	JEAB	
CCN(CC)C(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)cc1	14093366	QZXXTHYDWFKRQN-VWLOTQADSA-N	480.521	2.346	0	40	JEAB	
COC(=O)C[C@@H](NC(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O)c1ccc(OC)c(OC)c1	14382070	ZKQFHNZKRUFRMA-KBXCAEBGSA-N	454.479	2.417	0	40	JEAB	
O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1	17178976	RFQLOBIZUUAQGE-UHFFFAOYSA-N	469.545	2.150	0	40	JEAB	
O=C(C1CCN([C@H]2CCS(=O)(=O)C2)CC1)N1CCN(Cc2cccc3ccccc23)CC1	23805429	ZRJQFKCYNKEBHI-QHCPKHFHSA-N	455.624	2.383	0	40	JEAB	
COc1ccc(C)cc1CN1CCN(C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)CC1	23909390	BHGXCVAWUKBTLI-UHFFFAOYSA-N	495.609	2.216	0	40	JEAB	
CNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(S(=O)(=O)N2CCCC2)c1	32741624	RTXCKWRURJVDLG-HNNXBMFYSA-N	472.592	2.397	0	40	JEAB	
Cc1ccc(Oc2nccn3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)nc23)cc1	33308969	JCMKRSQYVFHJJB-UHFFFAOYSA-N	462.485	2.480	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)Cc2csc(N3CCCC3=O)n2)NC(=O)N[C@H]1c1ccccc1	45631905	MTDGLAZNHVUJON-FQEVSTJZSA-N	484.534	2.227	0	40	JEAB	
COc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3C[C@H]3CCCO3)c(=O)[nH]c2c1	57607799	BCKBAEARALKFPZ-HXUWFJFHSA-N	450.499	2.498	0	40	JEAB	
COc1ccc(NC(=O)CN(C)CC(=O)OC(C)(C)C)cc1S(=O)(=O)N1CCCCC1	72230316	QUOCASYJIXHVPX-UHFFFAOYSA-N	455.577	2.082	0	40	JEAB	
Cn1nc([C@H]2CCCN(C(=O)CCn3cnc4ccccc4c3=O)C2)n(-c2ccccc2)c1=O	77100554	LZNKLQVWQLLENC-SFHVURJKSA-N	458.522	2.077	0	40	JEAB	
COCCn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21	100911232	KARWKVRYZBAGKB-QURGRASLSA-N	462.549	2.427	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222794326	AUVTWCIBTOOXNK-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223395395	YAMZEDKPAJKCDV-LJQANCHMSA-N	477.583	2.023	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223519270	VBXORXOXEDZNTF-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225001571	ITDQKLCIMQHXDF-DZFGPLHGSA-N	455.555	2.280	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COc2ccc(/C=c3\sc4ncnn4c3=O)cc2OCC)cc1	256055833	VXCWLNWPJLILFM-NDENLUEZSA-N	494.529	2.292	0	40	JEAB	
Cc1ccc(CN2C[C@@H]3[C@H]4CN(C(=O)NCCc5ccccc5)C[C@@H](O4)[C@@H]3S2(=O)=O)cc1	306127850	GJAJMIGJJCLJEY-SSGKUCQKSA-N	455.580	2.161	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)c1	408558871	KMHTZAYJWDANRN-GOSISDBHSA-N	492.594	2.481	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Br)c(Cl)c3)C(=O)[C@@H]12	409294559	MOXUYYVCAVMONS-GPINWOSQSA-N	484.686	2.368	0	40	JEAB	
CCN1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	409387471	ISDBYRJTLAULKP-UHFFFAOYSA-N	477.583	2.072	0	40	JEAB	
OC1(CNC[C@@]2(O)CCN(c3ccnc4cccnc34)C2)CCN(c2ccccc2F)CC1	585282274	COULBVPDJQGMLU-VWLOTQADSA-N	451.546	2.331	0	40	JEAB	
Cc1cc(OC[C@@]2(O)CN(Cc3cccc(OCCn4cncn4)c3)CC[C@@H]2O)ccc1F	585282350	IELABEFAHWGBNP-ZEQRLZLVSA-N	456.518	2.181	0	40	JEAB	
Cc1nc([C@H]2CC[C@@H](O)[C@H](NS(=O)(=O)c3c(C)noc3C)C2)n(-c2nc3ccccc3[nH]2)n1	2332241677	UWWAOXXMYKRGEJ-BMGDILEWSA-N	471.543	2.032	0	40	JEAB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](CCC(=O)O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2	2134638	SJKJSERKFFLCHQ-NARGUJOISA-N	467.909	2.434	0	40	JEAB	biogenic
Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1	3330151	MIEFGSJIPMVWIX-UHFFFAOYSA-N	476.562	2.406	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C(=O)N1Cc1ccccc1	8824742	KSBWFYSKKTUHJO-LJQANCHMSA-N	497.495	2.219	0	40	JEAB	
O=C1NC(=S)NC(=O)C1[C@H](O)c1cc(Br)ccc1OCc1ccccc1F	9296649	YVLYKFGQAZKHNA-OAHLLOKOSA-N	453.289	2.348	0	40	JEAB	
Cn1ccnc1SCCNC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1	9338311	XNMDTEMMCVHUSR-UHFFFAOYSA-N	474.564	2.149	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1	9434126	QGKCMPDCJMDDMZ-UHFFFAOYSA-N	475.523	2.068	0	40	JEAB	
O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1	9501656	XQHOELIFBRECSX-HSZRJFAPSA-N	481.524	2.189	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N1CCN(c2ccc(F)cc2)CC1	9694085	KKRITSZWMXMMTO-IBGZPJMESA-N	477.587	2.482	0	40	JEAB	
Cc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCCO5)[C@H]3C2=O)cc1Cl	9748543	LLFGILDSZQTGDY-RTBURBONSA-N	455.858	2.352	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccco2)ccc1F	9748587	HWRGCSSQJWUYQS-INIZCTEOSA-N	451.520	2.093	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@@H]1C	10119277	DVNFJFVVEHOXNL-INIZCTEOSA-N	466.581	2.164	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(C[C@@H]3CCCO3)c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1	10166082	JNOQLXWXVVPHRQ-KXBFYZLASA-N	456.495	2.221	0	40	JEAB	
O=C(OCC(F)(F)F)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1	14171049	UTWLWHFYDUECAU-UHFFFAOYSA-N	481.468	2.070	0	40	JEAB	
CCN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1cc(F)ccc1OC	16678297	VTUJCUMQIQBSIV-UHFFFAOYSA-N	453.511	2.333	0	40	JEAB	
COc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2ccc(F)cc2)cc1	16945124	NOLBMEXTRDEWCH-UHFFFAOYSA-N	467.482	2.357	0	40	JEAB	
O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)Nc1ccc(F)cc1	17192591	ANSRBPSXUJOULS-UHFFFAOYSA-N	452.471	2.105	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1	19856648	NOESJQOFNXBXKO-UHFFFAOYSA-N	499.611	2.139	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1NC(C)=O	20002452	PBURVDOIGLMVMK-UHFFFAOYSA-N	481.596	2.307	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	22741682	GXSKSSXOOXKTOI-FCHUYYIVSA-N	484.528	2.458	0	40	JEAB	
CN1CCN(CCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1	22829429	OTSQUEKBNNFBGX-UHFFFAOYSA-N	465.019	2.289	0	40	JEAB	
CCOCCN1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc3c(=O)n(-c4ccccc4)nc2-3)CC1	23108674	XJTAPUHHBRKVDN-OAQYLSRUSA-N	479.581	2.112	0	40	JEAB	
O=C(NC1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCC3)s2)CC1)c1ccccc1	32470143	NWFSGFFMWJOUGS-UHFFFAOYSA-N	461.609	2.496	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)c(=O)[nH]c1=O	32675473	SYMHXJYWQUFJAQ-ZDUSSCGKSA-N	481.475	2.344	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N2CCS[C@@H]2c2ccccc2F)CC1	35388452	RXUZTTMOANVQJQ-HXUWFJFHSA-N	468.576	2.011	0	40	JEAB	
C[C@@H](OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)C(=O)NC(N)=O	39612184	VJRHFVBQQJSSBK-KZULUSFZSA-N	456.886	2.289	0	40	JEAB	
CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCSCC3)c(C(=O)O)c2)cc1	58438462	CXTUUAQGQNMYSY-UHFFFAOYSA-N	456.567	2.142	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC(N)=O)cc3)C2)cc1C	260734050	FTVRKNOFXQTDOJ-SFHVURJKSA-N	459.568	2.461	0	40	JEAB	
c1ccc2c(CCNC3(c4nnnn4CCCN4CCOCC4)CCSCC3)c[nH]c2c1	575443648	GCCUBEKMDFONDG-UHFFFAOYSA-N	455.632	2.431	0	40	JEAB	
CN(C)CCNC(=O)C1CCN(C[C@@H]2CC3(CCN(C(=O)OC(C)(C)C)CC3)CO2)CC1	1653795926	LSBKAZJWKWDUBY-FQEVSTJZSA-N	452.640	2.182	0	40	JEAB	
O=C1NCCNC(=O)C2(CC=CCOc3ccccc31)CCN(C(=O)c1ccn(C(F)F)n1)CC2	2037818682	LGAHQHBWTDHHDE-UHFFFAOYSA-N	487.507	2.386	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2NC(=O)c2cccc(OC)c2)cc1	720822	KSJJYNXARLEWSS-LJQANCHMSA-N	498.561	2.363	0	40	JEAB	
O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	3219438	YFJMINXKQMLGGS-UHFFFAOYSA-N	456.476	2.373	0	40	JEAB	
COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3cccnc3)c2)CC1	4057764	JVHIBYFPTXQBSE-UHFFFAOYSA-N	451.932	2.239	0	40	JEAB	
O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9793095	STPFHSTUIBHJLM-UHFFFAOYSA-N	492.623	2.306	0	40	JEAB	
COc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc1	9824624	PHLVEGMWDXIQTA-UHFFFAOYSA-N	483.593	2.358	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9832189	XWZLQPINWAXYMJ-DEOSSOPVSA-N	482.562	2.193	0	40	JEAB	
CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)CCC(=O)N1CCOCC1	10022376	HHHNIVAAXGGTRU-UHFFFAOYSA-N	454.545	2.244	0	40	JEAB	
CCOC(=O)C1=C(CNC2CC(C)(C)NC(C)(C)C2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2	12412577	VPKTVQFGYIXRDK-HXUWFJFHSA-N	458.559	2.485	0	40	JEAB	
O=C(CNc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)N1CCNC1=O	12532920	JTIJNGWNYASNJU-UHFFFAOYSA-N	478.493	2.156	0	40	JEAB	
O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1cccc(S(=O)(=O)N2CCOCC2)c1	13120997	VJIGFHSCOADDPQ-UHFFFAOYSA-N	499.545	2.178	0	40	JEAB	
O=C(C1=CN2CCS(=O)(=O)N=C2C=C1)N1CCN(C(c2ccccc2)c2ccccc2)CC1	21004299	UBYXYOWMWQDNKU-UHFFFAOYSA-N	462.575	2.418	0	40	JEAB	
COc1ccc([C@H](CNC(=O)COc2cccc(N3CCCC3=O)c2)N2CCOCC2)cc1OC	22703133	NXHDVKFDKPHHPJ-QFIPXVFZSA-N	483.565	2.399	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)c(OC)c1	22909090	UOCKBGJGPMWDJC-UHFFFAOYSA-N	488.610	2.202	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC[C@H]2C(=O)NCc2ccco2)NC(=O)N[C@@H]1c1ccccc1	31558007	QXXCIJHFCLBOQV-PZJWPPBQSA-N	452.511	2.232	0	40	JEAB	
CCOC(=O)C1=C(CN(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)NC(=O)N[C@H]1c1ccccc1	34870182	MXMIMHXETXILPR-UTKZUKDTSA-N	473.551	2.140	0	40	JEAB	
CS(=O)(=O)N1CCN([C@@H](C(=O)O)c2cn(Cc3ccccc3)c3ccc(C(=O)O)cc23)CC1	36360262	MGXHEZNVXPFMBN-OAQYLSRUSA-N	471.535	2.091	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccc(C)c5)CC4)c3CO2)cc1	97943590	PASJSMWZFDJIIA-QFIPXVFZSA-N	461.522	2.465	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O	100902048	ULMQOLXBKPUMKD-RXRNQJIHSA-N	462.574	2.444	0	40	JEAB	
C[C@@H](C(=O)NCc1ccccc1Cl)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222893737	HILXZORBJLCYDC-HNNXBMFYSA-N	469.966	2.404	0	40	JEAB	
CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222925235	ZBMNKGQJJVIAAO-HXUWFJFHSA-N	471.579	2.206	0	40	JEAB	
O=C(CCSc1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224432116	ASIIFHOJKBMPKB-UHFFFAOYSA-N	450.582	2.385	0	40	JEAB	
CN(C(=O)CCc1nc2cc(Cl)ccc2n1C)[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257271211	MXIGBLDFLZDQFN-FIKGOQFSSA-N	482.976	2.494	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260860705	RGJOICBLCRBDJN-HXUWFJFHSA-N	475.611	2.447	0	40	JEAB	
O=C1NC(=O)c2cc(C(=O)N3CCN(c4nn5cc(-c6ccc(F)cc6)nc5s4)CC3)ccc21	591441317	NAWGJQJAROLSLW-UHFFFAOYSA-N	476.493	2.443	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	1373664	JNHJVHFEQAZQGV-UHFFFAOYSA-N	492.536	2.297	0	40	JEAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	2058560	PUPZGHGMGAWOBN-LCPUNJGISA-N	459.527	2.145	0	40	JEAB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)O	4534327	OJBXRIGCBKNSQC-WOJBJXKFSA-N	469.538	2.051	0	40	JEAB	
COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9127558	AWBTXXDVEHUZJH-HNNXBMFYSA-N	476.555	2.114	0	40	JEAB	
Cc1c(CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12	9184246	CZVRNDSAGQEBQZ-UXHICEINSA-N	485.489	2.470	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](C)C(=O)NCc2noc(-c3ccccc3)n2)c(=O)c2cc3c(cc21)OCO3	9306580	SMJXTIJZMSWUJH-AWEZNQCLSA-N	489.488	2.235	0	40	JEAB	
CCn1c(COC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21	9467286	FSKBUJPURLSSEL-LJQANCHMSA-N	498.605	2.441	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1cccc(Br)c1	9633307	JRONNVKTAXNDQY-UHFFFAOYSA-N	483.340	2.266	0	40	JEAB	
CCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)CC1	9764210	SWWGGTNWAMGWSB-JOCHJYFZSA-N	491.997	2.259	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccccc1OC	10157530	TVQYKQYDZLMQHY-SFTDATJTSA-N	454.502	2.363	0	40	JEAB	
COc1ccc(CC(=O)N2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1	11666188	PZPXAVDBIIBJDG-UHFFFAOYSA-N	485.544	2.212	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)cc2)CC1	12750788	JKPXMFJXBAKSHE-UHFFFAOYSA-N	460.581	2.309	0	40	JEAB	
O=C(NC[C@@H](c1ccccc1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	12931707	XHHZMIWTOGRAPW-QHCPKHFHSA-N	475.586	2.416	0	40	JEAB	
O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	12993411	MREMFKFYTBCPLQ-UHFFFAOYSA-N	459.490	2.289	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CNC(=O)NCc1ccc(F)cc1	12999566	YOHIUBBDNGDKJN-UHFFFAOYSA-N	451.296	2.451	0	40	JEAB	
C[C@H](O)CN(C[C@@H](C)O)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3	13777120	XJUFDHSSXCNQDN-GASCZTMLSA-N	487.626	2.495	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)cc1	14201445	XOAQLWJQOLZJBY-HUUCEWRRSA-N	474.535	2.086	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1Cl	14240609	DWTRDDZCBXYGGT-NSHDSACASA-N	454.888	2.203	0	40	JEAB	
Cn1c(=O)c2ccccc2n2c(COC(=O)C3(S(=O)(=O)c4ccccc4)CCCC3)nnc12	14365725	PVIVKLNQYFQUOE-UHFFFAOYSA-N	466.519	2.411	0	40	JEAB	
C[C@@H](OC(=O)[C@H]1COc2ccc(Cl)cc2C1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	16797420	KTWSWSHOPBCICW-SJLPKXTDSA-N	492.981	2.356	0	40	JEAB	
CCN(C(=O)COC(=O)c1cc(Cl)ccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	22037178	DSIZEXZYJJBKCV-UHFFFAOYSA-N	486.912	2.039	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)cc1	23141287	SYTVEPBKSVZOHU-UHFFFAOYSA-N	496.589	2.094	0	40	JEAB	
CC(C)NC(=O)CSc1nnc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)s1	23141797	AVJMQTXRDXNCDY-UHFFFAOYSA-N	453.565	2.022	0	40	JEAB	
C[C@H]1CN(C(C)(C)CNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C[C@H](C)O1	25148486	BYHHOXMUOCNPFS-GJZGRUSLSA-N	483.539	2.364	0	40	JEAB	
CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3	27240579	UDPNUFMWYVKAKM-UHFFFAOYSA-N	454.552	2.101	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)COc3ccccc3C)CC2)c(C)c1	32896037	ZIMNWVBRMRUWKU-UHFFFAOYSA-N	460.552	2.067	0	40	JEAB	
Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	32962494	QEVYEDYYPSGAFG-VMPITWQZSA-N	469.607	2.487	0	40	JEAB	
CN1[C@@H](CCC(=O)N2CCCC2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccc(OC(F)(F)F)c1	35442382	AXNPSQDMIOEFNK-DSKINZAPSA-N	468.520	2.361	0	40	JEAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1C	35508556	LQMBNUQCNDHYAU-GREBRCKQSA-N	486.590	2.338	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1	56945784	SGMMFNLBLVWNTI-OAQYLSRUSA-N	494.523	2.443	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)CC1	95356701	LMLCYLUBCABWIZ-MHZLTWQESA-N	477.609	2.166	0	40	JEAB	
COCCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1	224592174	XQLOJAOHQUGTTG-UHFFFAOYSA-N	475.552	2.276	0	40	JEAB	
CN(c1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)c(Cl)c1)S(C)(=O)=O	224750397	DXYDQBPDNHPETN-UHFFFAOYSA-N	451.976	2.498	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)s1	225073093	XOJLXQNGSUSDOU-UHFFFAOYSA-N	486.597	2.239	0	40	JEAB	
Cc1nc2ccccc2n1CCCC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1ccc(N)nc1=O)CO2	257224131	FALLAKUIHSWGTI-PXDATVDWSA-N	494.596	2.038	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCCO2	408705641	KIUBGTKSAIYGSX-RMKNXTFCSA-N	485.606	2.472	0	40	JEAB	
CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C(=O)N1CCOCC1)CC2=O	958317885	WOTXSBLJHNTCNT-VXKWHMMOSA-N	498.624	2.269	0	40	JEAB	
CN1CC2(CCN(C(=O)C3Cc4ccccc4C3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	2037928542	MCGJTOUZTCYKFM-LOSJGSFVSA-N	492.616	2.216	0	40	JEAB	
Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1	1379325	VACHCXDXNYRTPD-LJQANCHMSA-N	451.570	2.037	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)c1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1	9115706	UORHABGNCSEYAP-INIZCTEOSA-N	475.505	2.034	0	40	JEAB	
O=C(CN1CCCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	9139668	GTWMUQXBSKPOCL-UHFFFAOYSA-N	450.605	2.122	0	40	JEAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	9365752	AZDHKJBLYBCSJZ-UHFFFAOYSA-N	459.524	2.349	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC	9382374	NKIDWIZKXRIHAV-UHFFFAOYSA-N	493.545	2.442	0	40	JEAB	
Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n(-c2nc(C)c(C)c(O)n2)n1	9660388	BGIYFDOLGARXEH-UHFFFAOYSA-N	456.528	2.330	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnc(NC3CC3)s2)c(N)n(Cc2ccccc2)c1=O	9671658	YAQHHYOWAHCUSU-UHFFFAOYSA-N	458.569	2.061	0	40	JEAB	
CC1=NN(CC(=O)c2ccccc2)c2nc3c(c(=O)n(CC(=O)c4ccccc4)c(=O)n3C)n2[C@H]1C	9707531	VJIYWJWMMBADBP-KRWDZBQOSA-N	484.516	2.419	0	40	JEAB	
CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1)C2=O	12620259	QBLACVLOMGKIQD-UHFFFAOYSA-N	450.561	2.075	0	40	JEAB	
COc1ccccc1N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)CC1	19797278	JDQDJGZOYJCHNO-FPOVZHCZSA-N	485.027	2.110	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc(Cl)cc2)CC1	22467567	CCWNODIJIQHVCL-QGZVFWFLSA-N	478.036	2.477	0	40	JEAB	
O=C(Nc1nnc(SCCN2CCOCC2)s1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	22627823	OQLLJOFYFBUSQN-CYBMUJFWSA-N	451.549	2.093	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)c3ccc(Br)cc3)CC2)cc1	22732970	DSUFEADKDKEELF-UHFFFAOYSA-N	482.400	2.194	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1cnn(C)c1C	22745063	RHWAGENWTIQOOH-QJKHOBJASA-N	487.379	2.213	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)CC1	22934029	QOMSVWCBFZMICS-UHFFFAOYSA-N	452.983	2.362	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)N3CCN(CCOc4ccccc4)CC3)CC2=O)c(OC)c1	23805336	DOYUDWOGVGCXKS-IBGZPJMESA-N	453.539	2.280	0	40	JEAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN(c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)CC1	23936047	CTNSJPRQAYCTKM-FQEVSTJZSA-N	492.923	2.251	0	40	JEAB	
COC(=O)Cc1c(C(=O)OC)sc2nc(CN3CCN(CCc4ccccc4)CC3)nc(O)c12	27576944	BSVPARVQKAYWKC-UHFFFAOYSA-N	484.578	2.259	0	40	JEAB	
Cn1ccnc1[C@@H](NC(=O)CSc1nnc(COc2ccccc2F)n1N)c1ccccc1	28943389	FWJVLBCKYZKVKU-FQEVSTJZSA-N	467.530	2.441	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4ccncc4)CC3)c2c1	36360672	IUABOIYSXLQTJQ-OSFWOZTASA-N	463.494	2.086	0	40	JEAB	
COc1ccc(-c2ccc(=O)n(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)n2)cc1	40287694	HWOJRYAMLNFSOQ-LJQANCHMSA-N	453.520	2.139	0	40	JEAB	
CN(C(=O)Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)c1ccccc1	67225602	OOJXONQHROVXMP-UHFFFAOYSA-N	466.567	2.011	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1	96221956	OMEPNKIJWXXWRZ-FQEVSTJZSA-N	467.522	2.498	0	40	JEAB	biogenic
CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl	104371261	HZTQJZYZUOLPQY-YBFXNURJSA-N	479.942	2.249	0	40	JEAB	
CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1	222712266	HJNSFQHPAVCFPJ-UHFFFAOYSA-N	488.562	2.320	0	40	JEAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NC)S(C)(=O)=O	222840296	DXSCWBISYYYOHP-KRWDZBQOSA-N	461.584	2.187	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223389695	ZNXBFJXEIIIACN-LJQANCHMSA-N	465.547	2.154	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223576717	AYXAXTDWSONHKK-GOSISDBHSA-N	489.594	2.086	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccc2c(c1)OCCO2	224162052	NXZMTOGYRMMADY-UHFFFAOYSA-N	454.932	2.463	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c(C)c1	225765826	PRNLOTZKLIRQOP-UHFFFAOYSA-N	450.513	2.448	0	40	JEAB	
CN(C[C@@]1(O)CCCN(c2cnccn2)C1)C(=O)c1ccc(OCCN2CCCCC2)cc1	257214157	CKVGKFCUBAYZGB-VWLOTQADSA-N	453.587	2.445	0	40	JEAB	
COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1	260719773	MPDWIYRIWBGILH-HSZRJFAPSA-N	489.638	2.299	0	40	JEAB	
COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C)cc1OCC(N)=O	604405100	WJTLYPRWFRUJCG-JOCHJYFZSA-N	460.490	2.251	0	40	JEAB	biogenic
COc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c(OC)c1	930460	XTJHISXHYCRPQO-UHFFFAOYSA-N	495.561	2.230	0	40	JEAB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](CC(C)C)C(=O)NC[C@H]2CCCO2)cc1	6135054	MVOIXQNHWHBWQT-SJORKVTESA-N	489.598	2.190	0	40	JEAB	
COc1cc(/C=C/C(=O)N2CCCC[C@@H]2C(N)=O)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	9222450	XWRLEQSOKIJGFM-CTDFXDFQSA-N	499.589	2.335	0	40	JEAB	
O=C1COc2ccc(C(=O)COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)cc2N1	9284218	IQOPILROGZBXQD-UHFFFAOYSA-N	460.398	2.446	0	40	JEAB	
CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nc2cc(S(N)(=O)=O)ccc21	9367058	BDFVSAJACIXMGR-UHFFFAOYSA-N	461.569	2.243	0	40	JEAB	
CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)cc1OCC	9462303	RGNDNSKNNLZXEK-STZFKDTASA-N	465.531	2.456	0	40	JEAB	
CCN(CC)C(=O)CSc1nc(N)c(NC(=O)c2ccc(Br)cc2)c(=O)[nH]1	9518107	QOEDBKWRNVNGIK-UHFFFAOYSA-N	454.350	2.327	0	40	JEAB	
CC(C)Cn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1N1CCOCC1	9593230	QUESUELNAZHRON-UHFFFAOYSA-N	458.588	2.394	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1	9884984	VXSWLVJVDIEXQJ-QRQCRPRQSA-N	475.592	2.492	0	40	JEAB	
COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)COc1ccc(Cl)cc1)CC2	10705442	HPBOWEUTGWKSSQ-UHFFFAOYSA-N	468.959	2.240	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)N(C)[C@H]1CCc3ccccc31)c(=O)n2Cc1ccccc1	12573216	FTKSPUBESKTYCB-QFIPXVFZSA-N	487.560	2.200	0	40	JEAB	
CSC[C@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O	12863626	ACGMBAGYLZRDKI-HOTGVXAUSA-N	459.609	2.097	0	40	JEAB	biogenic
C[C@@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	14244012	BRLDEIAYZAULJJ-JLCFBVMHSA-N	489.575	2.436	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCO2	14398758	RMKMVKRVHIYGRT-RMKNXTFCSA-N	471.579	2.429	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1	15271642	GCBHPPARHKEKSD-OAHLLOKOSA-N	452.916	2.456	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(=O)N(CC(=O)Nc3nccs3)C2=O)cc1	16754594	UNKHNBFFVZRHLZ-CYBMUJFWSA-N	462.509	2.351	0	40	JEAB	
CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n(C)c1C	16837244	WWRBMWPWNYECPW-MRCUWXFGSA-N	451.570	2.487	0	40	JEAB	
Cc1c(C(=O)O[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)sc2ncn(C)c(=O)c12	18667119	GDKXWSCLOLHGLL-SECBINFHSA-N	482.440	2.021	0	40	JEAB	
Cc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)Cc1csc(N2CCCC2=O)n1	19356314	VWWPRWIJOPHKFP-UHFFFAOYSA-N	464.931	2.072	0	40	JEAB	
O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC(=O)NCc1ccco1	21865818	IAEFETKYMBPXFV-UHFFFAOYSA-N	454.405	2.479	0	40	JEAB	
O=C(CN1CCN(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)CC1)N1CCOCC1	22933158	LQIXSYZBAIXGDW-QHCPKHFHSA-N	480.634	2.343	0	40	JEAB	
CC(C)c1ccc(-c2noc(CCC(=O)N3CCN(S(=O)(=O)N4CCCC4)CC3)n2)cc1	23102642	QQZVDMLHENUKJL-UHFFFAOYSA-N	461.588	2.277	0	40	JEAB	
CCCn1c(COC(=O)c2c(C)oc3ncn(C)c(=O)c23)nc2cc(S(=O)(=O)N(C)C)ccc21	24176034	XLILCEGHKRMRSN-UHFFFAOYSA-N	487.538	2.202	0	40	JEAB	
CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1	24841486	CCSHVQBUTFTQSE-UHFFFAOYSA-N	451.570	2.120	0	40	JEAB	
COc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1S(=O)(=O)N(C)Cc1ccccc1	24995263	TUDKKTCEDNFLAE-UHFFFAOYSA-N	460.552	2.495	0	40	JEAB	
COc1cc(OC)cc(C(=O)N[C@@H](C(=O)N[C@@H]2CCS(=O)(=O)c3ccccc32)C(C)C)c1	32841212	CLECCAWYCOGHAV-TZIWHRDSSA-N	460.552	2.493	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(C(=O)OCC(F)(F)F)CC1	32869103	FCVJWJQELKVKDQ-UHFFFAOYSA-N	467.466	2.295	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1CCS[C@H]1c1ccccc1F	35351414	KIBXHWINRWTNRX-IBGZPJMESA-N	455.602	2.468	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1N1CCCC1	35354817	IXXUKOGSNIUWNF-QHCPKHFHSA-N	450.539	2.210	0	40	JEAB	
C[C@@H]1C(=O)NCCN1C(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1	58310819	CSRHKSUOHKOSAI-GFCCVEGCSA-N	452.330	2.210	0	40	JEAB	
O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CC(=O)N(CCc2ccccc2)C1	58341873	RICYCZACIJOZQG-HXUWFJFHSA-N	468.985	2.196	0	40	JEAB	
COc1ccc(CCN(C(=O)CCC(=O)O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1OC	100567259	IKUSUINKEUEAQC-GOSISDBHSA-N	472.469	2.411	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(OC)ccc21	100876982	QKWDEOYPCAZHLR-FCQUAONHSA-N	489.575	2.410	0	40	JEAB	
O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCN(c3ccccn3)CC2)CC1	101435081	ZIRWGRRPJRFLFS-GRGXKFILSA-N	463.582	2.083	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1OC	139048738	PYRKWJYDFNTJFP-CQSZACIVSA-N	475.885	2.032	0	40	JEAB	
CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]23)cc1	169683308	PBKBQPGPUJJZBR-BWIRLVFQSA-N	485.587	2.060	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)c1	222533433	HTSCLJFOSLEPRR-KRWDZBQOSA-N	495.623	2.260	0	40	JEAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(C)(=O)=O)c(OC)c1	223178578	DFFGQSWGUMEFKB-AWEZNQCLSA-N	452.529	2.364	0	40	JEAB	
S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1	225907811	OAMLGSPGOQMJKM-IBGZPJMESA-N	454.600	2.341	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1	230077799	CAODNPXKRVIDJO-WOJBJXKFSA-N	464.971	2.414	0	40	JEAB	
COc1ccc([C@@H]2[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC(=O)N2C)c(OC)c1OC	257198860	KFYGSWIZNNAVCV-MCLIINAXSA-N	481.549	2.039	0	40	JEAB	
O=C(C[C@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CC[C@@H]1Oc1ccccc1)N1CCOCC1	257300478	RULXXEYRNXLRDE-HKUYNNGSSA-N	480.487	2.447	0	40	JEAB	
CCOc1ccc(N([C@H](CC)C(=O)Nc2nnc(SCC(=O)OC)s2)S(C)(=O)=O)cc1	260805285	AMHYBYUOBLCQNJ-CQSZACIVSA-N	488.613	2.385	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	409331735	PFYUWVBMTWZARE-UHFFFAOYSA-N	493.969	2.086	0	40	JEAB	
CCCCS(=O)(=O)N1CCC(C(=O)NCc2cccc(C(=O)NC[C@H]3CCCO3)c2)CC1	518716223	HECMSPYJBGMWKF-OAQYLSRUSA-N	465.616	2.054	0	40	JEAB	
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cn2cccn2)CC(=O)N1	643557029	UGNOZZIZAFWQPK-LJQANCHMSA-N	475.977	2.109	0	40	JEAB	
Cc1ccc(C(=O)OC[C@@H]2O[C@H](n3cc(C=O)c(=O)[nH]c3=O)C[C@H]2OC(=O)c2ccc(C)cc2)cc1	851701	BTXDTLDRUMNVOG-FSSWDIPSSA-N	492.484	2.336	0	40	JEAB	biogenic,in-vitro
COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccco3)C[C@H]3CCCO3)cc2c1	1373103	NHQOMMBNDCZYMZ-LJQANCHMSA-N	450.499	2.346	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1)c1ccccc1Cl	1875554	BMEUOUBFMLMMMY-LJQANCHMSA-N	464.787	2.319	0	40	JEAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1	2629508	SOCLLRGXVNLMEV-UHFFFAOYSA-N	460.430	2.356	0	40	JEAB	
CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)ccc12	2712353	NFBXJAYFPJYHPU-OAHLLOKOSA-N	452.463	2.377	0	40	JEAB	
CCOC(=O)[C@@H](CCSC)NC(=O)[C@H](CCSC)NS(=O)(=O)Cc1ccccc1	5699505	LGHJDZOAVDCOSV-DLBZAZTESA-N	462.659	2.029	0	40	JEAB	
O=C(Cc1ccccc1)N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12	8739375	NWDIMILMCVRCNX-HSZRJFAPSA-N	457.578	2.343	0	40	JEAB	
O=C(CN1C(=O)N[C@@H](Cc2ccccc2)C1=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	9245316	WLZWPEZWXDEZDK-IBGZPJMESA-N	490.969	2.226	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c2c1	9245477	OPHJVCAOFLRIDU-UHFFFAOYSA-N	495.561	2.067	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCc3ccc(F)cc3)nc(-c3ccccc3)nc2n(C)c1=O	9382378	BMGRLOCUFZKONX-UHFFFAOYSA-N	465.510	2.242	0	40	JEAB	
NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c(Cl)c1	9390409	ZYWKFOPHGQRLBA-UHFFFAOYSA-N	475.306	2.136	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)C1=O	9494302	NAIFKIQGNIVILA-NRFANRHFSA-N	468.857	2.055	0	40	JEAB	
O=C(CSc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9662945	GZFZTQLKKNBNOT-UHFFFAOYSA-N	477.608	2.275	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	10463040	IMOMZAGUTOWJPC-UHFFFAOYSA-N	451.570	2.087	0	40	JEAB	
COc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	10532085	GEUNTDURUOLGGC-CQSZACIVSA-N	456.480	2.470	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)O[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1OC	10793990	DVQZPRKZCQNBJS-SNVBAGLBSA-N	451.526	2.436	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)NC(=O)NC3CCCC3)n2c1	11182183	PTRZTCOSPFRTFC-ZDUSSCGKSA-N	468.605	2.009	0	40	JEAB	
Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	11402177	NRNICVVJQOBACL-WDYCEAGBSA-N	452.573	2.256	0	40	JEAB	
CSCC[C@H](NC(=O)CCNC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCC3)C(=O)O	11866883	MAVSPDJVRUUPGP-SFHVURJKSA-N	490.578	2.188	0	40	JEAB	
CC(C)NC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1	12415960	WNJVSUURFYBOPY-UHFFFAOYSA-N	474.517	2.129	0	40	JEAB	
CC(=O)N1CCN(C(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CN(C)c3ccccc3)on2)CC1	12482552	ZBIPENKXXQEPIQ-SFTDATJTSA-N	453.587	2.160	0	40	JEAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1	12548754	RCKQMJCBUFVDJE-UHFFFAOYSA-N	465.959	2.002	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2ccccc2SC[C@@]2(C)NC(=O)NC2=O)N2CCOCC2)cc1	12820096	MIXKYTDOFBWMRV-NBGIEHNGSA-N	498.605	2.189	0	40	JEAB	
CNS(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)cc1	13095675	LKQDWMOCVZJEEO-UHFFFAOYSA-N	463.537	2.227	0	40	JEAB	
Cc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2n1	13228798	NUHVTSQYEBEGJX-UHFFFAOYSA-N	498.590	2.338	0	40	JEAB	
CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCCN2CCCC2=O)c(=O)c2cc3c(cc21)OCO3	13623571	FFFZIXMGJSHOBT-IBGZPJMESA-N	498.580	2.023	0	40	JEAB	
O=C(N=c1[nH]c2ccccc2[nH]1)[C@H]1CCCN(C(=O)[C@@H]2CS[C@@H]3c4ccccc4C(=O)N23)C1	13690262	OAHGMYYGRBDOPI-FKHUDQKESA-N	461.547	2.432	0	40	JEAB	
O=C1CC[C@]2(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)Sc3ccccc3N12	14226426	LCKYISXRIJNQLS-OAQYLSRUSA-N	461.540	2.288	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCN2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1ccccc1	14240844	HJNMGYRGYMXBSZ-NRFANRHFSA-N	477.473	2.087	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(NC(C)=O)cc1	15268534	KGYSNCPKXBZZNC-SFHVURJKSA-N	479.580	2.455	0	40	JEAB	
COc1ccc(NC(=O)CN(C)C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1	15940647	DYLMYVPKKNQOLJ-UHFFFAOYSA-N	484.372	2.223	0	40	JEAB	
NS(=O)(=O)c1ccc(CCn2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1	21129559	PSNYSOZZGBQODW-UHFFFAOYSA-N	498.586	2.288	0	40	JEAB	
COc1cc(C(=O)N2CCOCC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	22254603	AZSRGWIFIYYICB-UHFFFAOYSA-N	452.504	2.282	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3cccc4ccccc34)CC2)C1=O	22808358	BRUNKYLNCRFJTN-MHZLTWQESA-N	471.561	2.456	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cc(C)ccc1OC	23230879	DNXQSIOYICFJHT-UHFFFAOYSA-N	474.510	2.379	0	40	JEAB	
O=S(=O)(c1cccs1)N1CCN(C[C@@H](O)COc2cccc(Br)c2)CC1	23485551	FBXYXPFWAZXNPC-OAHLLOKOSA-N	461.403	2.257	0	40	JEAB	
O=C(CN1C(=O)C(=O)N(CCc2cccs2)C1=O)Nc1cc2c(cc1Br)OCCO2	29500442	JWDUZUATROQBRQ-UHFFFAOYSA-N	494.323	2.254	0	40	JEAB	
COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCC2	34886436	BZHIECLRNFSABS-UHFFFAOYSA-N	469.610	2.030	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NCCc1cccc(Cl)c1	35393009	IJGFDKXGJXEQIM-UHFFFAOYSA-N	494.013	2.167	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CCc4ccncc4)CC3)c2c1	36360562	JBNZKGRQWBWHMB-DEOSSOPVSA-N	479.537	2.352	0	40	JEAB	
CCOC(=O)C[C@H](c1ccccc1)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1	40139348	SGGHYOMEBOMCKW-LJQANCHMSA-N	485.562	2.354	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1	57478299	AXSFKGDJVUAYHW-HSZRJFAPSA-N	466.538	2.307	0	40	JEAB	
COc1ccc(CN2CCN(c3ncc(S(=O)(=O)c4ccccc4)c(N)n3)CC2)c(OC)c1OC	71771853	ZZGVWKKPTLLYGL-UHFFFAOYSA-N	499.593	2.240	0	40	JEAB	
CS(=O)(=O)c1ccc(NC(=O)CN2N=C(c3nc(-c4ccccc4)no3)CCC2=O)cc1	71772328	WVKBTPRRCNJWOQ-UHFFFAOYSA-N	453.480	2.105	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H](C5=Cc6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)cc1	138271740	FOHYHWZBAUZCFV-TZHGVKEKSA-N	453.545	2.492	0	40	JEAB	
Cc1nccn1-c1ccccc1CNC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	216449673	YKLXCVLMLLJASM-UHFFFAOYSA-N	454.552	2.273	0	40	JEAB	
Cc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1	225531774	HMAGEOKRQOKFJH-SFHVURJKSA-N	471.579	2.472	0	40	JEAB	
CO[C@H]1CN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC[C@]12CCCO2	257309385	UASFCBZWJWOUCS-RBBKRZOGSA-N	451.589	2.070	0	40	JEAB	
Cc1ccc(CC(=O)N2CCN3CCn4c(C(=O)NCC5CCCCC5)nnc4[C@@H]3C2)cc1	585109974	YKYPPWFFHCZJSW-NRFANRHFSA-N	450.587	2.338	0	40	JEAB	
COc1ccc(C(C)C)cc1CN1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1	643584753	RJSKGLPDGZOWIL-UOOXCUFBSA-N	473.610	2.480	0	40	JEAB	
Cc1cc(C)n(CCOc2ccc(CNC[C@]3(O)CCN(c4cc(N(C)C)ncn4)C3)cc2)n1	2037921686	VNLXCISNFBHHPD-RUZDIDTESA-N	465.602	2.166	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1	2277361	KUOJCSPOHCGQSZ-MTGKDYNDSA-N	450.516	2.425	0	40	JEAB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	3413157	ZMXWFYNERAILRU-UHFFFAOYSA-N	471.535	2.392	0	40	JEAB	
COCCCN(C(=O)CSc1nccn1C(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8778798	YQVPEVNFWLYTDY-UHFFFAOYSA-N	486.598	2.106	0	40	JEAB	
COc1cc(/C=C/C(=O)N2CCCC[C@H]2C(N)=O)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	9222451	XWRLEQSOKIJGFM-CFGKVWFZSA-N	499.589	2.335	0	40	JEAB	
C[C@H]1CCC[C@H](NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)[C@@H]1C	9438608	VXBUDJFHYVFXSF-DAYGRLMNSA-N	472.991	2.459	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9562771	LCCKGCLTWZZDHV-XMMPIXPASA-N	498.561	2.030	0	40	JEAB	
Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1	9951610	USJPPGHXWKRYLM-UHFFFAOYSA-N	489.579	2.298	0	40	JEAB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1OC	10041491	TYVKZARGBZGVNG-FNORWQNLSA-N	474.568	2.349	0	40	JEAB	
C[C@@H](NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NCc1ccc2c(c1)OCO2	12768987	ALUZPYISFSXPHM-QGZVFWFLSA-N	459.568	2.384	0	40	JEAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	13503013	XZPNULJDCUSDBH-OAQYLSRUSA-N	477.583	2.433	0	40	JEAB	
Cc1c(NC(=O)c2cccc(NC(=O)CCC(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C	14083310	IDMFKIXHKKYZNG-UHFFFAOYSA-N	491.548	2.314	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2c(C)cc3ccccc32)c(=O)[nH]c1=O	14671096	PPMSVKOTCDVMMM-UHFFFAOYSA-N	461.522	2.262	0	40	JEAB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F	14848482	QANGEVWBUMTVRL-UHFFFAOYSA-N	460.338	2.475	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(CN2CCOCC2)cc1	19934300	KBHUNPZGZQHXDK-UHFFFAOYSA-N	453.524	2.362	0	40	JEAB	
COCCn1nnnc1[C@H](c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20140270	HBUCSMSUOCFZAZ-QHCPKHFHSA-N	450.543	2.264	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	21936241	XAKQEPJJMAXEHS-FQEVSTJZSA-N	463.625	2.297	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)Cn2nnc(-c3ccc(C)cc3)n2)NC(=O)N[C@H]1c1ccccc1	22025250	JXYAFPMQWIYPHD-NRFANRHFSA-N	476.493	2.063	0	40	JEAB	
C[C@@H]1CCCCN1C(=O)CN1CCN(C(=O)c2ccc(I)cc2)CC1	29361051	AMWRHBXAWXLBAF-OAHLLOKOSA-N	455.340	2.450	0	40	JEAB	
CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl	32857723	XJCOTFJPZPHCPA-QWRGUYRKSA-N	457.401	2.377	0	40	JEAB	
O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	32986556	KIEKZXOJLMZAMW-UHFFFAOYSA-N	459.343	2.386	0	40	JEAB	
COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)N3CCOCC3)CC[C@H]1CC(=O)O)=NCC2	49590398	LOBNNPIHCPQQLU-WMZOPIPTSA-N	459.543	2.304	0	40	JEAB	biogenic,in-vitro
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)c3CO2)cc1	97943581	DNWYQNGAOWXZJS-NRFANRHFSA-N	465.485	2.296	0	40	JEAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100872215	FKMRIPWFFVLOAJ-PNXPOELLSA-N	472.544	2.003	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(OC)c(OC)c5)C(=O)[C@@H]43)n2)cc1OC	101277551	WTXUKZTWKJJPSH-WOJBJXKFSA-N	494.464	2.264	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	102026411	JDSYLTKCSAURSX-FDIRHSKSSA-N	486.571	2.480	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223519409	ZOMIPDOSHROVBW-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(N2CCCC2=O)cc1	224317983	VUMBKNPPNNEXCI-UHFFFAOYSA-N	457.552	2.407	0	40	JEAB	
COc1ccc(NC(=O)[C@@](C)(NS(C)(=O)=O)c2ccc(F)cc2)cc1C(=O)N1CCCC1	225958812	PDHTUTHYGQQWAT-QFIPXVFZSA-N	463.531	2.473	0	40	JEAB	
CN([C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)c1cccc(F)c1	257210787	BWEOCABTTCQUQU-FQEVSTJZSA-N	463.579	2.128	0	40	JEAB	
Cc1cc(C)n(CC(=O)NC[C@H](O)[C@]23CC[C@@H](N(C)C)[C@H](O)[C@](C)(C[C@@H](c4ccccc4)C2)O3)n1	257281752	OQVVNYNNFUDTSG-AJFDNNOYSA-N	484.641	2.154	0	40	JEAB	
CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc2c(c1)n(CC)c(=O)n2CC	408600465	ZEQDQWIPFYDLJD-UHFFFAOYSA-N	473.603	2.017	0	40	JEAB	
COc1cccc(F)c1CN1CCC2(CC=CC[C@H]3COCC[C@@H]3NC(=O)CNC2=O)CC1	1615525782	LABSHKFITWNLKL-RXVVDRJESA-N	459.562	2.404	0	40	JEAB	
CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)cc1	800130	LCDXWYYJFFDWFM-GOSISDBHSA-N	485.672	2.471	0	40	JEAB	
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	3214847	CQCGHPVZTXMTHZ-UHFFFAOYSA-N	484.582	2.180	0	40	JEAB	
C[C@H](O)CNc1nc2ccccc2n1CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	6147849	UYEFTSINARPGEK-SKTWIKFTSA-N	455.584	2.405	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)[C@@H]1Cc2ccccc2S1	8727560	QBFVTHFYMAIINP-QFIPXVFZSA-N	489.619	2.200	0	40	JEAB	
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O	8836287	VQODGRNSFPNSQE-PZRGWXGRSA-N	472.446	2.013	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)c1cc2c(s1)CCCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9125173	PRNHZXQTSJNFAV-UHFFFAOYSA-N	489.642	2.476	0	40	JEAB	
CCOc1ccc(Br)cc1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1	9442419	KCAPAGMKARKMJX-UHFFFAOYSA-N	463.375	2.016	0	40	JEAB	
Cc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1	9518995	IXHJPODRPMPBSY-KRWDZBQOSA-N	451.914	2.419	0	40	JEAB	
O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1cccc(O)c1	9577551	PISAYPYMIDQCSH-CQSZACIVSA-N	451.932	2.201	0	40	JEAB	
CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)NC[C@H](c2ccco2)N(C)C)c1)c1ccco1	9595064	BRUKGWFIXJVMSZ-WOJBJXKFSA-N	474.583	2.487	0	40	JEAB	
CCC(=O)N(c1nnc(SCC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)s1)C1CC1	9831860	RSOOSKPKHSDIKE-FQEVSTJZSA-N	474.568	2.034	0	40	JEAB	
CCCCN(C(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)c1c(N)n(CCC)c(=O)[nH]c1=O	9956543	QAZVZALIXKHHCY-UHFFFAOYSA-N	479.603	2.006	0	40	JEAB	
C[C@H](OC(=O)c1nccnc1N)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	10140111	SCQFNFZUUWKFBI-LBPRGKRZSA-N	467.935	2.071	0	40	JEAB	
CCCCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(C)=O)c4)CC3)cc2C1=O	11917116	YUUSUMWELDBPRO-UHFFFAOYSA-N	497.573	2.432	0	40	JEAB	
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NCCc3ccc(OC)c(OC)c3)C2=O)cc1	12890625	BECMUQQEVXOZFL-FQEVSTJZSA-N	469.538	2.314	0	40	JEAB	biogenic
O=C(CCCNS(=O)(=O)c1ccc(F)cc1F)NCc1ccc(N2CCCC2=O)cc1	12974331	HAKQULUSPQSKDE-UHFFFAOYSA-N	451.495	2.467	0	40	JEAB	
CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)C2=O	12994673	ADEUMQWTXJESFU-UHFFFAOYSA-N	450.561	2.075	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1	13028041	CCLIILMSUWIBGJ-ZHACJKMWSA-N	455.458	2.433	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)OCCOc1ccc(C)cc1)c(=O)n2Cc1ccccc1	13037854	MUKCBXRSRZDJAX-UHFFFAOYSA-N	462.506	2.359	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2n1CCCCC2	13128266	JXJSZDJBSDGGIH-UHFFFAOYSA-N	495.627	2.155	0	40	JEAB	
CCCN(C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1	13128865	JLLDDPKPSQCLBA-SQJMNOBHSA-N	483.590	2.102	0	40	JEAB	
COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)ccc23)cc1	13608366	KLBXCJLQSZUANU-INIZCTEOSA-N	457.504	2.493	0	40	JEAB	biogenic
O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	14170750	LIZKWBOKMLGXIB-XBXARRHUSA-N	497.617	2.000	0	40	JEAB	
Cc1cc2nc(C)c(CCC(=O)OCC(=O)NCC(=O)Nc3ccc(F)c(F)c3)c(C)n2n1	19354522	MEOBNERFKFSRBE-UHFFFAOYSA-N	459.453	2.163	0	40	JEAB	
COC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CC1	20104106	WYFPBTJPLWDPRJ-UHFFFAOYSA-N	487.416	2.403	0	40	JEAB	
Cc1cc(C(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccc(F)cc1	22793749	VFWCLMHRGYLWDD-JOCHJYFZSA-N	461.603	2.474	0	40	JEAB	
CCOC(=O)c1cc(C)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c1C	32747559	WNFNVAFQLWAPSY-UHFFFAOYSA-N	469.510	2.093	0	40	JEAB	
Cc1cc2occ(CC(=O)N3CCN(S(=O)(=O)c4cc(C(N)=O)n(C)c4)CC3)c2cc1C(C)C	32854701	WQPFOEMMRLOEQV-UHFFFAOYSA-N	486.594	2.378	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)CC1	32954509	KLMFBOLCFOGALH-HOCLYGCPSA-N	480.945	2.435	0	40	JEAB	
CCOC(=O)/C=c1/s/c(=C\c2ccccc2OCc2ccccc2)c(=O)n1CC(=O)N1CCCC1	33528098	SLGPGBLDPURHET-OUOMKMOXSA-N	492.597	2.284	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1OC	35877142	QMQYCPZNPNJDTN-TXDLGXNGSA-N	479.508	2.312	0	40	JEAB	
Cn1nc(C(=O)NCc2nn(C)c(Cl)c2Cl)cc1C(=O)NCc1nn(C)c(Cl)c1Cl	36617915	JFQMIZBLVCIWFK-UHFFFAOYSA-N	494.170	2.361	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(OCC)cc2)CC(=O)N3)CC1	38828207	QAIMKFBKKZSWKD-QGZVFWFLSA-N	483.525	2.013	0	40	JEAB	
COc1ccc(-c2nnc3sc(NC(=O)CN4C(=O)c5ccccc5C4=O)nn23)cc1OC	41076503	KULNGSYXJOQQAL-UHFFFAOYSA-N	464.463	2.105	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)n(C)c1=O	96482237	NEGBBMZMHOGQSA-VPAWBIJRSA-N	488.504	2.443	0	40	JEAB	
C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	102922292	OVJGVJYNWQYPMN-YHYVQYDKSA-N	481.574	2.012	0	40	JEAB	
COCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1	217490119	CZJMAOGNMNSAHE-UHFFFAOYSA-N	452.529	2.371	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)N[C@H](C)COc1ccccc1	223385828	CMQYVSZCVUTHTH-GOSISDBHSA-N	462.568	2.232	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1	225243848	BNITZMWDQZHINB-MRXNPFEDSA-N	463.556	2.255	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	225389718	VYBKFLZNHTXJGD-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
CN(c1ccc(CC(=O)NCCN2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	225988507	JTOAEFMKQVZMDR-UHFFFAOYSA-N	451.976	2.156	0	40	JEAB	
O=C1CO[C@@H](C(=O)NS(=O)(=O)c2ccccc2Br)[C@@H](c2ccc(Cl)cc2)N1	257255264	KGVIEXHRPMMDPI-HZPDHXFCSA-N	473.732	2.164	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1	408590568	HVTDUSIWRUNUII-NSHDSACASA-N	456.904	2.449	0	40	JEAB	
CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)c2ccccc2F)CCCCOC[C@@H](O)[C@H]1O	643551480	LBSMYXNKKGRSJV-GDKQOWJMSA-N	482.593	2.078	0	40	JEAB	
O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)N1CCN(CCO)CC1	643575564	KYRQVTRYKSKXLP-UHFFFAOYSA-N	454.571	2.375	0	40	JEAB	
COCCNC(=O)[C@H]1C[C@@H](NCc2cccc(OC)c2)[C@H](c2cnc(-c3ccccc3)[nH]2)[C@@H]1O	2332241934	MFDMINKPFIMLBR-XWVZOOPGSA-N	464.566	2.471	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCCN(S(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1	825931	STSDBOPQLKGDLP-UHFFFAOYSA-N	482.624	2.032	0	40	JEAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCOCC2)c1	3317480	RVQHRMWVEWFFAV-UHFFFAOYSA-N	466.943	2.176	0	40	JEAB	
COc1ccc(NC(=O)c2cncc(Br)c2)c(S(=O)(=O)N2CCOCC2)c1	4195200	KLAYCDXDIOONST-UHFFFAOYSA-N	456.318	2.126	0	40	JEAB	
COCCN(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	6904787	PBKVPBXGXPGKFN-SFHVURJKSA-N	477.562	2.242	0	40	JEAB	
COc1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C[C@@H]2COCCO2)cc1	8582823	IZAZPLRAWSHEBB-HXUWFJFHSA-N	474.535	2.152	0	40	JEAB	
CCOc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCCCC5)c(=O)n(C)c4nc23)cc1	8709694	YKBMVBVEWJCHDX-UHFFFAOYSA-N	450.543	2.332	0	40	JEAB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O	9451194	XSFIVXHIGAKBBE-XLIONFOSSA-N	462.506	2.319	0	40	JEAB	
NC(=O)c1ccsc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	9588608	LYSZNPRJJNZGKZ-UHFFFAOYSA-N	485.971	2.471	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1	9708777	UDBUJUMRXQQXGZ-UHFFFAOYSA-N	462.506	2.137	0	40	JEAB	
COc1ccc(CCn2c(C)c(C)n3c4c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c4nc23)cc1OC	9713080	BCEACIIKUYHYQL-HNNXBMFYSA-N	467.526	2.176	0	40	JEAB	
CC[C@H](C)N(C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1	9789547	ZEEFXQSKVYAGIU-NDIWIEOSSA-N	497.617	2.491	0	40	JEAB	
Cn1cc(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	11666181	CBVBGHPFHPQRJH-UHFFFAOYSA-N	471.517	2.039	0	40	JEAB	
CCn1c(COC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21	12627830	PWPFVGPSFIXPEJ-UHFFFAOYSA-N	462.528	2.395	0	40	JEAB	
Cc1coc2cc3oc(=O)c(CCC(=O)NCCC(=O)N4CCC(C(N)=O)CC4)c(C)c3cc12	13576891	IINXXQBTJOKERF-UHFFFAOYSA-N	467.522	2.319	0	40	JEAB	
Cc1csc(NC(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)n1	15019765	HVENJBBVCAQQIG-UHFFFAOYSA-N	452.587	2.277	0	40	JEAB	
COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCN2CCOCC2)cc1	19809905	BDJUTLDSBVAUEA-QFIPXVFZSA-N	482.606	2.354	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(OC)c(OC)c1	19817838	GCAWVFFKNOWVOE-PKTZIBPZSA-N	496.564	2.241	0	40	JEAB	
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCN2CCOCC2)cc1	20018477	AMDBQLDEVKFDCJ-UHFFFAOYSA-N	451.976	2.368	0	40	JEAB	
COCCn1nnnc1C1(N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)CCN(C)CC1	20142538	AAJNTGYUCARMSA-JOCHJYFZSA-N	495.628	2.072	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)C[C@@H]2N=C(NC(=N)Nc3ccccc3)NC2=O)cc1	20799002	SPKLDRZITGIDHO-SFHVURJKSA-N	450.499	2.463	0	40	JEAB	
COC(=O)CNC(=O)c1ccc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1	22020541	GLAGPKSQVLYZBR-UHFFFAOYSA-N	456.476	2.409	0	40	JEAB	
C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(Cc2ccc3c(c2)CCO3)CC1	22787659	BEFFDNMSDJHJEI-HNNXBMFYSA-N	454.596	2.415	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)CSc2ncnc3sc(C)c(C)c23)c(=O)[nH]c1=O	23560060	GRUPOECWDXRQHB-UHFFFAOYSA-N	492.627	2.312	0	40	JEAB	
Cc1c(NS(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)c(=O)n(-c2ccccc2)n1C	33023934	ZBZVJPMIXGGTAJ-UHFFFAOYSA-N	494.577	2.302	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	33221020	YKTUMMRXVSINCG-UHFFFAOYSA-N	471.623	2.377	0	40	JEAB	
Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)NC(=O)CCSc1ccccc1	33694545	GVSUKSKUWTVSII-XMHGGMMESA-N	451.508	2.348	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)CC1	34720417	XJJNXLDHOTVINC-UHFFFAOYSA-N	475.567	2.153	0	40	JEAB	
CCOc1cc(CN[C@H](CC)CO)c(Br)c(Br)c1OCC(N)=O	36612893	WEGZYMWODDDALL-SNVBAGLBSA-N	454.159	2.335	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Cc2noc(-c3ccc(F)cc3)n2)nc1	40106405	PJZKSRZFXFJIAQ-UHFFFAOYSA-N	454.505	2.275	0	40	JEAB	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCOCC2)c2c(Cl)nc3sccn23)o1	96231250	VDMOTZGXVRXAMN-GFCCVEGCSA-N	453.904	2.235	0	40	JEAB	
CC(=O)N1CCC2(CC1)C[C@@H](CC(=O)N1CCN(C(=O)[C@@H]3CCCO3)CC1)c1ccccc1O2	96268133	UJVYMNSMORETJF-OFNKIYASSA-N	469.582	2.174	0	40	JEAB	
CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	104371232	OBJQLJXIDMLMNB-KGENOOAVSA-N	471.535	2.130	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	222888170	XPPKJCQHYOQJEV-UHFFFAOYSA-N	465.597	2.259	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1	223579228	ROAHSADIRRESRW-UHFFFAOYSA-N	468.553	2.472	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1Cl	224715456	PUZZOSRTVCZIGL-UHFFFAOYSA-N	482.002	2.263	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1	224756132	JYDTZJNIGYOOGM-UHFFFAOYSA-N	457.596	2.236	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	227140721	DEMOEFKEPNYAHE-QTDDQOEGSA-N	468.506	2.484	0	40	JEAB	
Cc1cc(C(=O)N2CCN3CC(=O)Nc4cc(-c5c(C)noc5C)ccc4OC[C@H]3C2)n(C)n1	1772594727	UZENFLPJFODPOR-GOSISDBHSA-N	464.526	2.158	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CSC2=NC(=O)[C@H](Cc3ccccc3)C(=O)N2)nc1C	8915933	YXXNIPVJIUJLJW-UHFFFAOYSA-N	460.537	2.171	0	40	JEAB	
O=S(=O)(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9114394	GKAGYKTVQJDZDW-UHFFFAOYSA-N	488.971	2.323	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)c1	9493262	KDFKXCBCXQLUGV-UHFFFAOYSA-N	451.273	2.378	0	40	JEAB	
CCn1c(SCc2nnnn2-c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9548642	FIDYKESSUKYHCH-UHFFFAOYSA-N	485.595	2.345	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC[C@H]1CCCO1	9580686	XMBWNBCBUDWDJE-VSRDTVRMSA-N	450.557	2.103	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)NC(=O)N[C@H]1c1ccc(OC)cc1	9789217	FQRWSCJJUMDVMW-ZHRRBRCNSA-N	485.537	2.201	0	40	JEAB	
C[C@@H]1CCCCN1CCCNC(=O)Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1	9860537	QQFRMODHHSIURK-AHRSYUTCSA-N	464.657	2.290	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)c2ccc(OC(F)F)cc2OC(F)F)n(C)c1=O	10806902	SNRSSTGKSZFXEB-UHFFFAOYSA-N	464.759	2.173	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1	12687146	QTYITEMLXLCJMV-UHFFFAOYSA-N	463.931	2.252	0	40	JEAB	
O=C(c1cccs1)N1CCC(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CC1	12916702	MTRHCMNHNOMXKM-HXUWFJFHSA-N	469.563	2.111	0	40	JEAB	
O=C(NCCN1CCOCC1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1	13580392	HPHXMVJRDKXYLK-UHFFFAOYSA-N	494.411	2.263	0	40	JEAB	
CCOc1ccc(OCCC(=O)N(CCCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	14509566	PXYCQPDSTFGWJB-UHFFFAOYSA-N	496.564	2.404	0	40	JEAB	
CC(C)(C)c1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1	15932808	BIULWVZDTCWCON-UHFFFAOYSA-N	461.559	2.386	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2nnnn2C(C)(C)CC)CC1	19499589	RTZIURYALCULLD-NRFANRHFSA-N	467.574	2.158	0	40	JEAB	
CCOC(=O)CCCCC(C(=O)OCC)(C(=O)OCC)C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O	22058835	BWSXNIQAJBGNNV-INIZCTEOSA-N	489.521	2.476	0	40	JEAB	in-vitro
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCN(C)CC2)c2ccc(Cl)cc2)cc1	22829639	OJHRLYOMKSIUHR-UHFFFAOYSA-N	495.045	2.298	0	40	JEAB	
O=C(Cn1nc2n(c1=O)CCCCC2)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2	22989925	ZKBRYQPYGRMLSC-HNNXBMFYSA-N	473.599	2.259	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCCc1ccccc1	35374103	YPIQXYMTAFAKRO-UHFFFAOYSA-N	463.513	2.234	0	40	JEAB	
COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1	40033897	CZCJVLWTSFLRKW-IBGZPJMESA-N	455.898	2.238	0	40	JEAB	
CC(C)[C@H](CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)N(C)C	48302523	LXDQSYSHVJIYDE-KRWDZBQOSA-N	491.441	2.168	0	40	JEAB	
Cc1ccccc1NC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12	101609754	YZSUYGXAYDUKNI-XUDAVOLESA-N	485.569	2.367	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225465714	SZKZNWDTHFLGJD-QGZVFWFLSA-N	475.567	2.123	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccc2CN2CCOCC2)cc1	225783335	POMKKKXDXBRTSP-UHFFFAOYSA-N	463.625	2.178	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1	226047053	XCZXCKDRJMJYLY-UHFFFAOYSA-N	483.612	2.293	0	40	JEAB	
Cc1nc2ccccc2n1CCCC(=O)N1CCC2(CC1)C[C@H](n1ccc(O)nc1=O)[C@@](C)(O)CO2	257228931	FVXKRUAWRZFTEW-OFVILXPXSA-N	495.580	2.161	0	40	JEAB	
CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCCN2C(=O)CN2C(=O)COCC2=O)n1	257300580	RUWLITMVRXZBPS-GOSISDBHSA-N	471.945	2.302	0	40	JEAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	408616216	XMZCKCFWJDPCTK-SFHVURJKSA-N	468.529	2.269	0	40	JEAB	
Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1	408661971	WORXCMWALGRFDZ-HNNXBMFYSA-N	474.311	2.433	0	40	JEAB	
COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cc2cccc3c2n(c1=O)CC3	604404585	FBKKUFYBFWKLCK-LJQANCHMSA-N	474.517	2.394	0	40	JEAB	biogenic
O=C(OCC(=O)N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1	3309359	NYHVPEGVVLQYFF-UHFFFAOYSA-N	464.927	2.107	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8818230	WWZPHKOBXRSITH-MRCZTLKWSA-N	465.531	2.211	0	40	JEAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C2=O	8938467	LNECQIZBOTWIBU-BLVKFPJESA-N	456.952	2.030	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	9283577	HJPXOFMKHRZRTJ-OUKQBFOZSA-N	454.508	2.332	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1S(N)(=O)=O	9491138	NVYDWGLDTQESBS-UHFFFAOYSA-N	457.274	2.184	0	40	JEAB	
Cc1csc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)n1	9492360	NQXLXTPGUIQTQL-UHFFFAOYSA-N	498.652	2.040	0	40	JEAB	
COc1ccccc1-n1c(C)cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc12	9829381	LPJLKNQDMFPIAV-UHFFFAOYSA-N	473.489	2.199	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)NCc1ccccc1	12523079	VLIUCVGLWRGRHP-KRWDZBQOSA-N	459.568	2.399	0	40	JEAB	
O=C1c2ccccc2C(=O)N1CCc1nnn(C[C@H](O)COc2ccc(Cl)cc2Cl)n1	12773503	RYVYXYUQNXUBPG-ZDUSSCGKSA-N	462.293	2.259	0	40	JEAB	
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(S(N)(=O)=O)s1	12854759	JRQWRFHSNBLQIB-TYUXRXASSA-N	453.630	2.369	0	40	JEAB	
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	12891956	KDVYUBWYWBGDQE-FQEVSTJZSA-N	453.580	2.380	0	40	JEAB	
CNC(=O)[C@@H](c1ccc(Cl)cc1)N(C)CC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	14021022	KUALDYGSQYSJNE-TZIWHRDSSA-N	463.987	2.279	0	40	JEAB	
O=C(c1ccncc1)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)CC1	14168469	TUHMHQHFGCAJKG-UHFFFAOYSA-N	476.558	2.431	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)c3ccc(F)c(F)c3)c2)CC1	14675413	PLKYYSVKZTZJMD-CQSZACIVSA-N	480.489	2.246	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2cccc3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	16039757	QQTKBTJDLPNOOS-VHJOFQCFSA-N	474.462	2.302	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(Cl)c1	20488238	NXNBSOHTLYEOFS-UHFFFAOYSA-N	495.970	2.336	0	40	JEAB	
COc1ccc([C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c2nccn2C)cc1	22750342	PTVCQSXFSIZUAZ-UYAOXDASSA-N	487.582	2.340	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)C(C)(C)Oc2ccc(F)cc2)c(=O)[nH]c1=O	23120736	SSIXSCOXPPXIIE-UHFFFAOYSA-N	470.501	2.295	0	40	JEAB	
COCCn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)c(=O)[nH]c1=O	24783851	QNKUGZYJVZTTLN-UHFFFAOYSA-N	474.543	2.097	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(-n3cncn3)cc2)ccc1C	32736228	LKIDMZVKDOLISK-UHFFFAOYSA-N	471.539	2.402	0	40	JEAB	
COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1ccccc1OC(F)(F)F)C(=O)OC	36579876	QIMBSVKKIORREB-DYVFJYSZSA-N	470.404	2.070	0	40	JEAB	
CC[C@@H](C)[C@@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)Nc1nc(C)cs1	36589712	FXOTUZKHFCOPRB-CWTRNNRKSA-N	473.555	2.348	0	40	JEAB	biogenic
COc1ccc(C)cc1[C@H](C)NC(=O)C1CCN(C(=O)NC2CCN(S(C)(=O)=O)CC2)CC1	40119565	UNWLJHKFELZIDQ-KRWDZBQOSA-N	480.631	2.026	0	40	JEAB	
COC(=O)[C@H](CCSC)NC(=O)CCNC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1	46086942	SUYXTWYOEZIJRL-ZWKOTPCHSA-N	486.034	2.402	0	40	JEAB	
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	62734731	JKXDVLUCLTXVBS-QGZVFWFLSA-N	495.967	2.442	0	40	JEAB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	108885705	ILYNHZSPLKZPNO-QSUVVDIXSA-N	463.600	2.278	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccccc3Cl)CC2=O)cc1OC	139051092	NGIAKLNABVILQC-AWEZNQCLSA-N	475.885	2.032	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccnc5)[C@@H]34)[C@@H]2C1=O	217616358	KTTHAKJMLPSJHY-QXLUJXPKSA-N	471.560	2.170	0	40	JEAB	
COc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)c1	222667842	PMGGMOGJTLLFHW-AWEZNQCLSA-N	450.513	2.118	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222819588	AVRGYUNRYMYXAJ-SFHVURJKSA-N	491.610	2.413	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(S(=O)(=O)NC)ccc2C)cc1	222873392	GSWFJDZXTWNYIL-UHFFFAOYSA-N	453.586	2.163	0	40	JEAB	
Cc1ccc(C)n1-n1c(CCCN2C[C@H](C)N[C@H](C)C2)nnc1CCCN1C[C@H](C)N[C@H](C)C1	225153527	JMPKSSQQNXNXKR-COPRSSIGSA-N	470.710	2.237	0	40	JEAB	
CN(c1cccc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c1)S(C)(=O)=O	225683839	OZEKZJRNDFVONS-UHFFFAOYSA-N	457.549	2.406	0	40	JEAB	
COc1cccc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c1OC	254477886	YDNMBGFEUGYJMT-UHFFFAOYSA-N	455.492	2.409	0	40	JEAB	
Nc1ncnc2c1ncn2[C@@H]1CN(C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)C[C@H]1O	257304354	SLGBPYDTMVSWJH-HUUCEWRRSA-N	474.447	2.002	0	40	JEAB	
O=C(NCCN1CCCCC1)c1cn2c(nc1=O)C1(CCN(C(=O)c3ccccc3)CC1)CC2	306135489	OSPNHRXGEOXPKZ-UHFFFAOYSA-N	463.582	2.037	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1cccs1	408982133	IONYDPUQRNQCOG-KDMTZKAISA-N	484.555	2.323	0	40	JEAB	
CC(=O)N(C)[C@@H]1CO[C@@H]2CCN(CC3(O)CCN(c4ccccc4C)CC3)C[C@@H]2C[C@@]1(C)O	585282537	GCSQOJYAMLQQNJ-KVZCNWPJSA-N	459.631	2.035	0	40	JEAB	
CC(C)c1ccc2c(c1)OCCC1(CCN(CC3CC3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O	1548888911	CFQTZMMSIDFTOC-RTWAWAEBSA-N	491.654	2.077	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)C2)cn1	2806811	LCVSHDIFZWWLLB-OAHLLOKOSA-N	480.953	2.497	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(CC(C)(C)C)nc2n(C)c1=O	8657569	NFCHWZKKGORPAT-UHFFFAOYSA-N	485.566	2.118	0	40	JEAB	
COc1ccccc1OCCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccccc21	8843690	UWBZQXUAZDNWMJ-QFIPXVFZSA-N	454.508	2.276	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1	9128317	CXPDQIBGBWYHQR-UHFFFAOYSA-N	495.623	2.301	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)o2)c1	9284230	AIUGOEIKHHYEJZ-HUUCEWRRSA-N	468.601	2.495	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1cc(Cl)ccc1-n1cncn1	9579278	YLELQGUZRJKNNS-QGZVFWFLSA-N	492.005	2.164	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N(C)Cc2ccc(Br)s2)cc1C	9594309	XQXJOYBGYMUTAY-UHFFFAOYSA-N	488.429	2.181	0	40	JEAB	
CSc1cccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2=O)c1	9986609	YOSISKLNTNQSQJ-LJQANCHMSA-N	473.620	2.436	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(CCC(=O)NCCN3CCN(c4ccccc4)CC3)c(=S)[nH]c2c1	12415888	QTVHFEZKNUBUHG-UHFFFAOYSA-N	495.605	2.174	0	40	JEAB	
C[C@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)C[C@@H](C)O1	12532113	OSLVPGRJJBQZLL-BETUJISGSA-N	466.369	2.398	0	40	JEAB	
CCCn1c(CCC(=O)Nc2nccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	12549691	DCLLZXMVQCUGRE-UHFFFAOYSA-N	463.585	2.495	0	40	JEAB	
O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12677728	QFXCYLXPZMTKKD-NRFANRHFSA-N	487.578	2.254	0	40	JEAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)Nc1ccc(F)cc1	12783102	LGJYQDKIJJINFZ-IBGZPJMESA-N	492.573	2.488	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	13040013	AVSCZZDEWTZGRN-UHFFFAOYSA-N	499.515	2.028	0	40	JEAB	
COc1cc(/C=C/C(=O)N2CCC[C@@H](C(N)=O)C2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	13099007	LNRMOCMDJLJFRR-JBVUFVISSA-N	499.589	2.192	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3c(C)cccc3C)c2)CC1	16860137	CFYVDVIBGONHTL-GOSISDBHSA-N	487.578	2.340	0	40	JEAB	
COc1cccc(OCc2nnc(SCC(=O)N(C)Cc3ccc4c(c3)OCCO4)n2N)c1	19353834	VRWZADUYDXJLPO-UHFFFAOYSA-N	471.539	2.101	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C(C)(C)CC)cc2c1	20081858	ONTPXHSQUSWZLP-UHFFFAOYSA-N	483.617	2.393	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc(OC)c(OC)c1	20460254	BJXOHKIANSSCPX-UHFFFAOYSA-N	482.580	2.464	0	40	JEAB	
C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(C/C=C/c2ccccc2)CC1	22924332	COCOQEUBKZEMCY-MECCDNJOSA-N	498.649	2.366	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCNC(=O)c2nccnc2-c2nc3ccccc3s2)cc1	22987596	RNUHABRXIBISTP-UHFFFAOYSA-N	469.548	2.470	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N1CCN(c2ncnc3cc4c(cc23)OCCO4)CC1	28558765	CDIWXRUHABZBLM-UHFFFAOYSA-N	456.524	2.229	0	40	JEAB	
CCOC(=O)COc1c(I)cc(CNCCN(C)C)cc1OCC	36611750	NHDGFYZMTZGKEA-UHFFFAOYSA-N	450.317	2.283	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N(C)Cc2nc(=O)c3ccccc3[nH]2)cc1	40228345	LZDCZSCZPVONAM-HNNXBMFYSA-N	457.556	2.069	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	55408511	SKIBYSXMQKQYJE-ZWKOTPCHSA-N	450.944	2.372	0	40	JEAB	
O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccccc2)CC1	57286256	XNKYQVYRQVJHFQ-IBGZPJMESA-N	463.625	2.262	0	40	JEAB	
O=C(Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1)[C@@H]1CCCN1S(=O)(=O)c1cccs1	62166170	PODQARWISAACLG-HOCLYGCPSA-N	487.563	2.443	0	40	JEAB	
COC(=O)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(OC)ccc3OC)c2C)cc1	67322774	DAZIXSPCBFONFB-UHFFFAOYSA-N	453.455	2.281	0	40	JEAB	
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(CN2CCCC2=O)cc1	222957964	GMFHVHXGDHKAKZ-QGZVFWFLSA-N	459.568	2.289	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223188358	SJUCFVROPCUFDU-GOSISDBHSA-N	477.970	2.428	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223388635	YSNWLKXNFVCLGZ-NRFANRHFSA-N	477.583	2.023	0	40	JEAB	
CN(c1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1)S(C)(=O)=O	225532540	XYRZJOSDPJKKOD-UHFFFAOYSA-N	468.535	2.425	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	225568578	QRCKCELIFSHKIE-UHFFFAOYSA-N	481.596	2.419	0	40	JEAB	
CC1CCN(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1	257288589	PUWHQGMFKVMEEF-UPVQGACJSA-N	456.631	2.179	0	40	JEAB	
O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	408594766	QQQGOWMHMLYQRG-UHFFFAOYSA-N	455.378	2.253	0	40	JEAB	
Cc1ccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cccc(F)c4F)C3)CC2)cc1	585287797	SBAMLLQGBNBSOF-DHLKQENFSA-N	462.537	2.481	0	40	JEAB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)C2=O)cc1	2335241	ZYJJPICZPZQJHL-PHJXOXRPSA-N	476.489	2.407	0	40	JEAB	
Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	2654240	WJAGHQOTUCMATO-UHFFFAOYSA-N	480.542	2.389	0	40	JEAB	
COc1ccc([C@H]2CCCCCN2C(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	8709545	JNGNZOIQMNFPQU-LJQANCHMSA-N	453.543	2.366	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc1	8879234	OPCSZSCYGOCTPL-PFMZIPKWSA-N	462.502	2.065	0	40	JEAB	biogenic
O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)NC1C2CC3CC(C2)CC1C3	9377602	HJJWTEVQCKLULL-FOBFXCNWSA-N	464.559	2.463	0	40	JEAB	
O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	9530562	YHBXFDNEOQOFBC-MSOLQXFVSA-N	487.603	2.320	0	40	JEAB	
COc1cccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)c1	9674694	BFPNTZKJSUYWLC-SJORKVTESA-N	458.272	2.390	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)N2CCCC2)cc1	9742250	XOILFLJWDQCMDP-HSZRJFAPSA-N	473.595	2.283	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	9761683	WYLYNMHMBJWHDJ-UHFFFAOYSA-N	471.491	2.444	0	40	JEAB	
O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCCN1CCCC1=O	9831307	XPBNJEQCQNNTRP-UHFFFAOYSA-N	490.539	2.293	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCC(C(N)=O)CC3)c12	11696256	BVWPAMPGVYIQNB-HNNXBMFYSA-N	487.607	2.165	0	40	JEAB	
CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)cc2C1=O	12640494	WNKXPMPQYFOBSS-SFHVURJKSA-N	492.594	2.157	0	40	JEAB	
CC(C)c1noc2ncc(C(=O)N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)cc12	12751318	SJIOIKRIKMKDPF-UHFFFAOYSA-N	471.539	2.485	0	40	JEAB	
CN(Cc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	14245077	UERQODFLBQFHBE-UHFFFAOYSA-N	472.430	2.476	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(c2nc3ccccc3o2)CC1	21915793	KCZMCPXLQYVSJC-UHFFFAOYSA-N	458.540	2.207	0	40	JEAB	
CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCCN2CCOCC2)cc1	22233308	HRKLVFSVSYSTHF-UHFFFAOYSA-N	482.002	2.133	0	40	JEAB	
COc1ccc(-c2nonc2NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1	27985827	AJYPLBRKJCPPHH-CQSZACIVSA-N	457.512	2.432	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O	44837032	JCNYJMLQHZWGNL-UHFFFAOYSA-N	486.410	2.480	0	40	JEAB	
O=C(Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2oc3ccccc3c21)NCc1ccccc1	72331991	AUZJOPVTKHRVQV-UHFFFAOYSA-N	474.517	2.285	0	40	JEAB	
CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	100901980	BHTSHVJHWUBXDJ-VLDXDGFUSA-N	485.587	2.414	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222983131	XQSRNZYCPGPKPR-HXUWFJFHSA-N	491.610	2.332	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	225835704	GLPLHSCVDVJQFZ-UHFFFAOYSA-N	495.623	2.301	0	40	JEAB	
S=C(NC[C@H]1CCCO1)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1	225907790	ZLDPPUVVGGUPHX-HXUWFJFHSA-N	483.642	2.105	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O	226050294	JBDCVDZVPLHYHS-UHFFFAOYSA-N	474.004	2.299	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CC[C@@](O)(CN4CCN(c5ccccc5)CC4)C3)CC2)c1	257248477	JDVITPQDXRPSME-MUUNZHRXSA-N	480.653	2.286	0	40	JEAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O	408549814	ZOLBKTBZZPRNIS-LICLKQGHSA-N	453.451	2.087	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)NCCc2ccc(OC)c(OC)c2)c(C)c1	408635795	DNEIYELOGYVZGP-UHFFFAOYSA-N	450.557	2.438	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)N1CCOCC1	408636018	ORJARDLSOFZBAP-UHFFFAOYSA-N	450.944	2.325	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nnc(C)s2)C(C)C)c1	2654857	WWSYCFUVSHMJMW-INIZCTEOSA-N	453.590	2.270	0	40	JEAB	
C[C@@H](OC(=O)c1cccc(I)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	3520929	BYECLXMGUSYKLK-SNVBAGLBSA-N	474.276	2.123	0	40	JEAB	
CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NC(=O)NC4CCCCC4)CO[C@H]23)nn1	5399693	CRBFJOKPNPGLID-MYDTUXCISA-N	454.575	2.249	0	40	JEAB	biogenic,in-vitro
C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	8877095	UNGCEJSVJOZWDC-OAHLLOKOSA-N	478.954	2.496	0	40	JEAB	
O=C(NCC(=O)N1CCc2ccccc2C1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1	9052501	OYTHRHRGMVFNGK-UHFFFAOYSA-N	469.607	2.472	0	40	JEAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H]3CCCO3)c2)c(=O)n(-c2ccccc2)n1C	9166970	PHFUXSXQZAQLFT-HXUWFJFHSA-N	484.578	2.218	0	40	JEAB	
COCCNC(=O)NC(=O)COc1c(I)cc(Cl)c2cccnc12	9589051	YJRXDJMEMBLVAY-UHFFFAOYSA-N	463.659	2.344	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccc(F)cc2F)c1	9807261	RNVKDOSAQQVXPN-INIZCTEOSA-N	451.495	2.490	0	40	JEAB	
O=C(NCc1ccc(N2CCCC2=O)cc1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21	9912440	MBTYLYSLEBSKJH-IBGZPJMESA-N	452.536	2.043	0	40	JEAB	
CC(C)[C@H](C(=O)NC1CCCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13503315	UVMVRSGJSRVXIN-NFBKMPQASA-N	479.643	2.446	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2)C[C@@H](C)O1	14094739	UGWNZMUMOIFVRW-LVCYWYKZSA-N	493.651	2.349	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)cc1	14201444	XOAQLWJQOLZJBY-LSDHHAIUSA-N	474.535	2.086	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCC(C2CCN([C@H]3CC(=O)N(c4ccccc4)C3=O)CC2)CC1	15084362	BOLRKEWEHRDKBX-QFIPXVFZSA-N	476.643	2.329	0	40	JEAB	
Cc1cc(CSc2ccccc2C(=O)O[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)no1	15516986	PZQZSYFNVUEFEH-GDBMZVCRSA-N	452.554	2.466	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	16009838	CGJBTXKHANZNPI-VGHKVXAASA-N	487.343	2.492	0	40	JEAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	16596139	XBMKFHZDYYFISC-IBGZPJMESA-N	466.506	2.266	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cnc2sc3c(n2c1=O)CCCC3	20033546	WYIVMGNYMYYKDB-UHFFFAOYSA-N	472.592	2.349	0	40	JEAB	
COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1	20236998	DHRIIUMNLUQEPE-UHFFFAOYSA-N	481.596	2.275	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(OC)cc1	20636976	RBKKIRMCPGPSKD-NHCUHLMSSA-N	454.502	2.363	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Cc3csc(NC(=O)C4CC4)n3)CC2)cc1	23099658	QJBNHTPYFFMBIT-UHFFFAOYSA-N	462.597	2.266	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1	24498321	WDHYVKBHBGWKEY-JOCHJYFZSA-N	464.545	2.450	0	40	JEAB	
COCCn1c(N)c(N(CC(=O)N(C)[C@@H]2CCCc3ccccc32)Cc2ccccc2)c(=O)[nH]c1=O	27274488	PXJQOCCEKHGRJE-JOCHJYFZSA-N	491.592	2.308	0	40	JEAB	
COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCCN(C)C)n2)c1	41104890	DHEUKKFNLWTYSB-KRWDZBQOSA-N	471.583	2.066	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2cc3ccccc3cc2C(=O)O)cc1[C@]1(C)NC(=O)NC1=O	48301902	QJCLTTHWEFNTQZ-QFIPXVFZSA-N	469.475	2.402	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2nc3ccccc3s2)CC1	56907990	LILDIGKSYLEUHL-MRXNPFEDSA-N	459.597	2.432	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1	57414844	UXNWKLOABBARMA-QHCPKHFHSA-N	466.538	2.307	0	40	JEAB	
COc1ccc(N2Cc3nn(CC(=O)NCc4ccc(OC(C)C)cc4)c(=O)n3C2=O)cc1	66091614	IDISSWWPVHYQSH-UHFFFAOYSA-N	451.483	2.145	0	40	JEAB	
COc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc2N)cc1	71772068	IURYZFYCKFYZOC-UHFFFAOYSA-N	467.551	2.429	0	40	JEAB	
COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4cccn4C)CC3)O2)c1	96036655	MKWYWPRFDROIMB-NRFANRHFSA-N	463.538	2.077	0	40	JEAB	
C[C@H](C(=O)NCc1ccccc1Cl)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	222739567	KPKULCLTCMPHSZ-MRXNPFEDSA-N	451.976	2.265	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1	222867982	XOVYIXNJKDXFQM-UHFFFAOYSA-N	481.640	2.099	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	224000646	NPOMURCATSXYRX-QGZVFWFLSA-N	487.578	2.173	0	40	JEAB	
CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)N[C@H](CC(=O)O)C(=O)O	256028184	XVPPRYJKPCTYPA-CQSZACIVSA-N	460.464	2.210	0	40	JEAB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(N4CCN(C)CC4)o3)c2=O)=N1	409035227	JHBGWOXPEAZFQE-VUHHOQONSA-N	492.601	2.143	0	40	JEAB	
CCOc1ccc(-c2nn3c(nc2=O)-c2ccccc2N[C@@]3(CC(=O)OC)C(=O)OC)cc1	585157891	DPOFRAREHOVEHR-HSZRJFAPSA-N	450.451	2.185	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCn1c(CO)nc2ccccc21	604419652	RFFGOCNMXGCEIX-VWLOTQADSA-N	481.512	2.460	0	40	JEAB	
O=C(c1ccccc1OC(F)F)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2	2332243075	HSWSFKBTKBYGJT-HNNXBMFYSA-N	477.489	2.346	0	40	JEAB	
Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccccc2Cl)n(C)c1=O	2345185	FMZCVPXTMSKFOP-UHFFFAOYSA-N	453.886	2.476	0	40	JEAB	biogenic
COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	2642294	KJFDSVJMNUASBJ-UHFFFAOYSA-N	474.568	2.186	0	40	JEAB	
COC(=O)c1ccc(S(=O)(=O)NCCSc2nnc3c4ccccc4n(C)c3n2)cc1	6548741	CYPCYTMMVVREHZ-UHFFFAOYSA-N	457.537	2.374	0	40	JEAB	
Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2Br)cc1F	8824718	FTGICWGQUQPJPG-UHFFFAOYSA-N	459.293	2.357	0	40	JEAB	
CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(F)c1	9128006	DNIOCCWIQQSDKZ-FQEVSTJZSA-N	495.598	2.337	0	40	JEAB	
CS(=O)(=O)N1CCCc2cc(C(=O)CN3C(=O)N[C@@]4(CCCc5sccc54)C3=O)ccc21	9513595	RAZZEQKFTLOTJC-JOCHJYFZSA-N	473.576	2.427	0	40	JEAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1ccccc1F	9519747	RDCOQYNZVCKQIB-UHFFFAOYSA-N	459.499	2.052	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	9525815	RQOFTKYKSAJYLK-UHFFFAOYSA-N	476.507	2.167	0	40	JEAB	
COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C	9561924	NHYWLUOSIVMYLL-UHFFFAOYSA-N	478.523	2.017	0	40	JEAB	
O=C(c1cncn1-c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9672256	SQTGLPUUOJFASC-UHFFFAOYSA-N	486.525	2.319	0	40	JEAB	
CC1CCN(C(=O)[C@@H](C)OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1	10070774	OEHRTBKVFZFIQT-GOSISDBHSA-N	494.610	2.439	0	40	JEAB	
COc1cc(-c2nnc(COC(=O)CSCC(=O)Nc3cc(C)on3)o2)cc(OC)c1OC	11641222	IXTNLRFUDMBLMG-UHFFFAOYSA-N	478.483	2.474	0	40	JEAB	
CC(C)Cc1nc2oc3c(=O)n(CC(=O)N4CCOCC4)cnc3c2c2c1COC(C)(C)C2	12322183	IPYLSJQZVKFXAK-UHFFFAOYSA-N	454.527	2.446	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1	12467236	CVXJNYCPCJWOKK-LJQANCHMSA-N	485.541	2.422	0	40	JEAB	
COc1ccc([C@H](C(=O)NC(C)(C)C)N(CCO)C(=O)CCC(=O)Nc2cc(C)on2)cc1	12492537	HXAVSRFQEOZPTI-OAQYLSRUSA-N	460.531	2.187	0	40	JEAB	
CCOc1ccc(NC(=O)COc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2OC)cc1	12871830	SFDTWGVCMSXEEF-UHFFFAOYSA-N	455.511	2.449	0	40	JEAB	
COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)N2CCOCC2)C(=O)C(C)(C)O3)c1	12875435	IKNORDQFNSIJNO-UHFFFAOYSA-N	453.495	2.310	0	40	JEAB	
CCOC(=O)c1sc2nc(CN3CCOCC3)nc(NCCCN3CCOCC3)c2c1C	13061490	AUIVIQNQVOCONQ-UHFFFAOYSA-N	463.604	2.143	0	40	JEAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)cc1OC	13085397	RDXYBOYGYZTSTK-JOCHJYFZSA-N	467.566	2.480	0	40	JEAB	
O=C(CSc1ncnc2sccc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	14244617	XYVUZSHNIBZPLC-KRWDZBQOSA-N	456.549	2.294	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc(C)cc1	14249454	SOPMIXFKTIBACR-SFHVURJKSA-N	450.582	2.483	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2Cl)CC(=O)N3)CC1	19821421	LZJHEKHCNTUVKG-CYBMUJFWSA-N	473.917	2.267	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1	20032024	ORTKRGKUGGQJKJ-HXUWFJFHSA-N	487.603	2.204	0	40	JEAB	
Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)nc2n1	20818512	RFMFWKJSSWPMAV-UHFFFAOYSA-N	486.554	2.020	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3cccc(I)c3)CC2)C1	22932839	WNWNLPCXJFVYDI-IAGOWNOFSA-N	498.409	2.352	0	40	JEAB	
COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1	32981979	BCRAGLQRCXQDFR-DYESRHJHSA-N	495.623	2.182	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1	34878995	BKSOLFQEIGMNCA-HZPDHXFCSA-N	463.522	2.396	0	40	JEAB	
COc1ccc2[nH]cc(CCNC(=O)C[C@H]3NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)c2c1	36579949	YHXDZJKLRJPBDW-LJQANCHMSA-N	464.478	2.075	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1	38754640	TUVMSEPGKSJKQS-UHFFFAOYSA-N	474.564	2.450	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	84405642	KERQJSFNNYANLF-IYBDPMFKSA-N	460.537	2.224	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)C1=O	96544285	RKINTDYGYKZVTC-XBEJUPMFSA-N	493.545	2.091	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)CCc5ccccc5)CC4)c3CO2)cc1	97943575	OEODWTHAJAQPKY-QHCPKHFHSA-N	475.549	2.475	0	40	JEAB	
COC(=O)C1=NN(c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12	100909516	VBQBDXBPQRJXRL-RDJZCZTQSA-N	458.268	2.365	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2cccc(CN3CCOCC3)c2)cc1N1CCCC1=O	224735922	MMJXMEKBYLZWIV-UHFFFAOYSA-N	459.568	2.133	0	40	JEAB	
CN([C@@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1)S(=O)(=O)c1cccc(F)c1	257210788	BWEOCABTTCQUQU-HXUWFJFHSA-N	463.579	2.128	0	40	JEAB	
CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCC[C@@H]1c1n[nH]cc1S(C)(=O)=O)C(=O)CO2	257218339	DCTWIOLWNVYOQJ-OAHLLOKOSA-N	460.556	2.200	0	40	JEAB	
Cc1nn(C)cc1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257269224	MPCHITPSVPXLGA-AVRDEDQJSA-N	474.005	2.456	0	40	JEAB	
COCC(=O)Oc1cc(OC(=O)COC)c2c(=O)c(-c3ccc([C@@H](OC)C(=O)O)cc3)coc2c1	263583529	HTXHRQRACIWXGH-HSZRJFAPSA-N	486.429	2.336	0	40	JEAB	
CN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1	408590338	GCDFCNMTOZZSQL-LJQANCHMSA-N	466.401	2.113	0	40	JEAB	
COc1cc([C@H](CC(=O)NCc2nnc3ccccn23)c2oc(C)cc(=O)c2O)ccc1O	524730916	CEPXYRGVBGXBDD-HNNXBMFYSA-N	450.451	2.249	0	40	JEAB	biogenic
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c(=O)cc(C)c2ccc(C)c(C)c21)OC(C)=O	4990674	SLQQEFRURBYTLR-FBLLAGFSSA-N	489.521	2.285	0	40	JEAB	
O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	6134842	MBFPVPHLRAMHFO-UHFFFAOYSA-N	456.524	2.393	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(C(=O)c2cccs2)CC1	8965514	UUKCSCXMYZBSFT-UHFFFAOYSA-N	453.973	2.440	0	40	JEAB	
O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21	9208979	CJONCPIKNRTRIX-FQEVSTJZSA-N	454.552	2.465	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(=O)n(Cc2ccccc2)n1	9511235	XYADHLZCUFYWAX-QGZVFWFLSA-N	498.561	2.034	0	40	JEAB	
COc1ccc(CC(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1S(=O)(=O)N1CCOCC1	9578904	FFEQWVALSNJDJU-FQEVSTJZSA-N	491.610	2.195	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(Cl)cc1Cl	9632820	XPYWGLHXQMABDN-UHFFFAOYSA-N	474.322	2.205	0	40	JEAB	
CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(OC)cc4)c(-c4ccccc4)cn23)n(C)c1=O	9713323	BWSWZJZGVZEKLC-UHFFFAOYSA-N	473.489	2.377	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccccc2OC)C(=O)c2snc(C(N)=O)c2N)cc1	12472555	RVPRMFTXGBMUKL-CQSZACIVSA-N	497.577	2.189	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)sc(C)c1C	12870667	DWMSRLBNSUPWJK-UHFFFAOYSA-N	454.526	2.002	0	40	JEAB	
COC(=O)c1ccc(CSc2nnc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)s2)cc1	16694651	AQGKRNWKCKCZLZ-HXUWFJFHSA-N	475.552	2.276	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)CC1	16876808	ZTMGIKNDGBOVNV-LJQANCHMSA-N	450.495	2.186	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@@H]1c1ccc(OC)cc1	22530298	GOOXYXPWCFFKHG-FGZHOGPDSA-N	450.539	2.219	0	40	JEAB	
CC1=C[C@@H](CNC(=O)COCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1	30881756	KQIOUTNGDCAUPX-FKBYEOEOSA-N	486.613	2.192	0	40	JEAB	biogenic,in-vitro
CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1	32893819	WUMFSANTACZNFP-JOCHJYFZSA-N	492.573	2.038	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2sccc2C)c(=O)n1CC(=O)Nc1ccc(F)cc1F	33481499	LURQHVVSGHPWGM-IHHRCPEVSA-N	464.515	2.369	0	40	JEAB	
CCOC(=O)C1=C(CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)NC(=O)N[C@H]1CC	34870813	GVCRKEFIDNXTOT-OXJNMPFZSA-N	456.543	2.175	0	40	JEAB	
Cc1ccc(-n2nc(C)cc2NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1	35392868	KSCCLSQBBPFDET-QHCPKHFHSA-N	475.549	2.412	0	40	JEAB	
COc1ccc(CCNC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OC	36383957	JSQYANKECLNEKG-UHFFFAOYSA-N	482.002	2.022	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1	57414627	JQWVUOUBDARWKT-QHCPKHFHSA-N	466.538	2.307	0	40	JEAB	
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N3CCCCC3)nc(N3CCCCC3)c2n1	65740637	QYMDDAUYVDAXDI-UHFFFAOYSA-N	484.649	2.182	0	40	JEAB	in-vitro
CCOC(=O)[C@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)C1	67219069	FNEJHVABBYFAOI-SFHVURJKSA-N	490.520	2.323	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-n4cc[nH]c4=O)cc3)CC2)cc1OC	72270551	KCNGVTPVBCLVOL-UHFFFAOYSA-N	486.550	2.222	0	40	JEAB	
O=C1CO[C@H](c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)[C@@H](CO)N1C1CCOCC1	72321546	ZKKZJJJITRLUFS-IFMALSPDSA-N	464.515	2.066	0	40	JEAB	biogenic,in-vitro
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223431830	ULDAPZPCVHAHFK-NRFANRHFSA-N	477.583	2.023	0	40	JEAB	
CCc1noc(CCC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n1	257275740	NQRMAGMVCIFCJY-FPOVZHCZSA-N	469.586	2.025	0	40	JEAB	
COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O[C@@H](C)C(=O)O	409235287	OOXMIELOESHGJI-FMNVXAMXSA-N	453.451	2.387	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	1240086	MZHFWKVNAXJFHJ-VLOXRPPESA-N	480.542	2.434	0	40	JEAB	
CC1(C)Cc2c(sc3c2-c2ncnn2-c2nnc(SCC(=O)NC[C@@H]4CCCO4)n2-3)CO1	9479730	MYFKSBUILXOEOQ-NSHDSACASA-N	473.584	2.129	0	40	JEAB	
CCN(C(=O)CN1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccccc1C)[C@H]1CCS(=O)(=O)C1	9603549	FFTGBWSTKXPGQM-AVRDEDQJSA-N	498.605	2.187	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCN(c2ccccc2)CC1	9612863	DNWXAMVXIYBRJM-UHFFFAOYSA-N	479.986	2.089	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1cnc2ccccc2n1	9630785	HZEACGIPLMEAEN-PKNBQFBNSA-N	454.508	2.384	0	40	JEAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c2ccccc2O1	12770721	XBGZZXJBQSCOPM-IBGZPJMESA-N	468.535	2.322	0	40	JEAB	
CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	12784103	OYSOKXGXMWYRHB-UHFFFAOYSA-N	474.627	2.481	0	40	JEAB	
O=S(=O)(NC1CCC(C(F)(F)F)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12857435	GZCSEPQEINDTDI-UHFFFAOYSA-N	456.508	2.107	0	40	JEAB	
COCCn1nnnc1[C@@H](c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2OC)CC1	13504289	AJIYUZKEFSLRDD-HSZRJFAPSA-N	468.558	2.257	0	40	JEAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1nc3ccc(S(C)(=O)=O)cc3s1)C2=O	14462210	YQKWBRHKHZMDFQ-WYRIXSBYSA-N	450.542	2.139	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC(C(=O)c4ccccc4)CC3)CC2)cc1	14809215	OVMYKRRXUVTOPP-UHFFFAOYSA-N	485.606	2.123	0	40	JEAB	
O=C(c1cnn(Cc2ccccc2)c1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	19079368	KAIILXCCJGLTCX-UHFFFAOYSA-N	468.564	2.083	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@H]1c1ccc(F)cc1	20674788	PUYZVHGVWWLOOB-SFTDATJTSA-N	454.502	2.363	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1	22791526	MXQOYECMWHMQGC-MRXNPFEDSA-N	466.991	2.011	0	40	JEAB	
Cc1nc(COc2ccccc2C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)no1	22838730	ALBVSCNFKNHWSG-UHFFFAOYSA-N	475.527	2.099	0	40	JEAB	
CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nnc2[nH]c3ccccc3n12	24777650	NXBNSVOZHXZLKQ-UHFFFAOYSA-N	473.584	2.258	0	40	JEAB	
O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1	32869223	SENAWEVYNDGYRQ-UHFFFAOYSA-N	499.994	2.411	0	40	JEAB	
Cc1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1	32894925	QZNQTELBOGYOHL-HNNXBMFYSA-N	492.985	2.313	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)Nc1ccccc1C(=O)OC	35373958	VRNFVFQTQXTXFW-UHFFFAOYSA-N	489.532	2.356	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)COCc1nc2ccccc2s1	36385380	GXAPEHJSFKBXLY-UHFFFAOYSA-N	490.607	2.396	0	40	JEAB	
CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)Cc1ccc(-n2cnnn2)cc1	57730818	NDXNWKDAPJWSPL-LJQANCHMSA-N	459.510	2.032	0	40	JEAB	
O=C(Cn1c(SC(F)F)nc2ccccc21)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1	58324715	RJRZTKWCBSGUJN-ZBFHGGJFSA-N	458.556	2.119	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1	67689569	DFPBKZMJQNTVCA-QHCPKHFHSA-N	484.528	2.446	0	40	JEAB	
COC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	67689573	FYMIPOIIGGNBKZ-HXUWFJFHSA-N	490.557	2.038	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]21	169306294	ORWYOZASCLGCCB-QTDDQOEGSA-N	468.506	2.484	0	40	JEAB	
CCNS(=O)(=O)c1cc(C(=O)NCCSc2nc(-c3ccccc3)n[nH]2)ccc1OC	222912999	GNZQYRLPGNCEEV-UHFFFAOYSA-N	461.569	2.301	0	40	JEAB	
CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223331906	LWZVUFILHJJIRR-QHCPKHFHSA-N	475.611	2.191	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	245230675	WKPBYCLTQWQXSJ-WNTJZUELSA-N	487.641	2.317	0	40	JEAB	
COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCCn4ccnc4)CC3=O)cc2)c1	408573626	BZBJZCYTXNTOEY-LJQANCHMSA-N	491.548	2.469	0	40	JEAB	
O=C(NCCCN1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1	408614708	GRMZKEAOPATXGC-GOSISDBHSA-N	468.529	2.269	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1	408663653	QDNKDMDDFKWHDG-UAADMILHSA-N	458.511	2.241	0	40	JEAB	
CCc1nnsc1C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1	585284257	HRTZHLQOMUEAOO-QFIPXVFZSA-N	495.001	2.293	0	40	JEAB	
COCC12CCCCN(C(=O)C3CN(C(C)=O)C3)CCOc3ccccc3C(=O)N(CC1)CC2	643579034	QIHPWJBKOWOXHJ-UHFFFAOYSA-N	471.598	2.425	0	40	JEAB	
CCO[C@H](C)c1nc(CN2CCN(S(=O)(=O)c3ccc4nc(O)[nH]c4c3)CC2)cs1	1654397462	UDCAKHVAOMENJP-CYBMUJFWSA-N	451.574	2.329	0	40	JEAB	
COc1ccc(-n2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)cc1OC	2291079	KTCFYDANRCUFDE-UHFFFAOYSA-N	476.537	2.235	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)c4ccco4)CC3)CC2)cc1	9387304	YJDIFJJYMYHEKO-UHFFFAOYSA-N	459.568	2.363	0	40	JEAB	
COCCn1c(SCC(=O)NCCCN2CCCC2=O)nc2sc3c(c2c1=O)CCCC3	9539533	KWZGMHIMOQCGBS-UHFFFAOYSA-N	478.640	2.204	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)ccc1C	9544611	NQHXMROABZHRAG-UHFFFAOYSA-N	493.607	2.470	0	40	JEAB	
COc1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9562340	SGFIEKLLZPCEHL-UHFFFAOYSA-N	468.915	2.165	0	40	JEAB	
CC(=O)Nc1ccc(C(=O)C[C@@]2(O)C(=O)N(CN3CCC4(CC3)OCCO4)c3ccccc32)cc1	12364343	RSHWCJANGHBHSM-SANMLTNESA-N	479.533	2.249	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1S(=O)(=O)N(C)C	12680219	NDPRWOBFPRVEKJ-OAHLLOKOSA-N	459.524	2.008	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1	12891344	OPCSZSCYGOCTPL-SZBRSHHCSA-N	462.502	2.065	0	40	JEAB	biogenic
O=C(CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1)Nc1cccc(F)c1	12924822	BRQKPWGBBSIUJA-UHFFFAOYSA-N	491.361	2.491	0	40	JEAB	
CSCc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)o1	12939976	VFASVPQUYLMSPR-UHFFFAOYSA-N	469.035	2.273	0	40	JEAB	
CCOc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1	13141139	XGASNDKZHFOTDN-QFIPXVFZSA-N	489.594	2.499	0	40	JEAB	
CCS(=O)(=O)c1ccc(NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1	14097488	KKYXKEVKHRXPOC-UHFFFAOYSA-N	461.539	2.224	0	40	JEAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C1CCCCC1	15932035	XYGKRCDPDABZMC-UHFFFAOYSA-N	461.506	2.235	0	40	JEAB	
CCc1nn2c(=O)cc(CSc3nc4ccccc4c(=O)n3CCCN3CCOCC3)nc2s1	21603872	BCHCCXOPXVXOMS-UHFFFAOYSA-N	498.634	2.438	0	40	JEAB	
CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCC1=CCCCC1	21898322	HCZMWCZWZNEZFL-QFIPXVFZSA-N	477.627	2.469	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nc2ncccn2n1	22133261	ROOSNVISONQHAD-UHFFFAOYSA-N	476.584	2.428	0	40	JEAB	
COc1cc(C(=O)NCCCO)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC	22253891	YOAQOZZCWOAXLC-UHFFFAOYSA-N	456.948	2.436	0	40	JEAB	
O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1	23248796	JZYVYTFCFMURJR-VWLOTQADSA-N	471.001	2.022	0	40	JEAB	
CCOc1ccc([C@]2(C)NC(=O)N(CC(=O)NCCc3ccc(OC)c(OC)c3)C2=O)cc1	23819159	PCBRBJKNCKUWSD-DEOSSOPVSA-N	455.511	2.228	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CCN(C[C@H]2CCCO2)CC1	23873034	TXSDGKIUNMJZOL-LJQANCHMSA-N	479.002	2.150	0	40	JEAB	
O=C(COc1ccc(F)cc1)Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCC2	27663129	QGBRGPVTCWTVSH-CYBMUJFWSA-N	452.529	2.310	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc(C(=O)OC)c1	30942951	YZFCGODEPNZRMT-QGZVFWFLSA-N	482.898	2.079	0	40	JEAB	
COc1ccc(/C=c2/sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)c(OC)c1	33918192	CYHLVEJPARLNMR-VCHYOVAHSA-N	455.492	2.409	0	40	JEAB	
CCOC(=O)COc1c(I)cc(CO)cc1I	34772879	HWLHVMVJLTWEBV-UHFFFAOYSA-N	462.021	2.330	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc2)cc1	35338780	ZZEDYEFERFPBGG-UHFFFAOYSA-N	484.622	2.200	0	40	JEAB	
CCn1cnnc1-c1cccc(NC(=O)CCNS(=O)(=O)c2ccc(OC)c(OC)c2)c1	46794005	LZWDPNOONNYNIB-UHFFFAOYSA-N	459.528	2.289	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)N[C@H]1CCCC[C@@H]1C	108320800	RIFNABSMROULLF-DOXZYTNZSA-N	456.536	2.087	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222618799	NKPMLSSYQHFWGA-GOSISDBHSA-N	478.590	2.219	0	40	JEAB	
O=C(O)CSc1nnc(C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)[nH]1	224972317	XZVRHMAKVNQTPG-UHFFFAOYSA-N	461.363	2.312	0	40	JEAB	
COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OCC(=O)N1CCCCC1	256055862	WOKIRIZQCXZIQY-ZHZULCJRSA-N	477.546	2.161	0	40	JEAB	
Cc1cccnc1CN1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1	257227826	FRCQDFFTVPWRLL-RUZDIDTESA-N	456.562	2.343	0	40	JEAB	
CN1CCN(Cc2cccc(C(=O)NS(=O)(=O)c3ccccc3Br)c2)CC1	257295825	RABFBMORMIHNEB-UHFFFAOYSA-N	452.374	2.315	0	40	JEAB	
O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)CC1	511389514	CSMDCCLUEBCNFG-LJQANCHMSA-N	489.532	2.128	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1	2662818	ZJMZVIPVLQEIBN-UHFFFAOYSA-N	473.576	2.416	0	40	JEAB	
NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	4016466	GMYNNEZXCQSROD-PKTZIBPZSA-N	461.518	2.443	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)C1CCN(C(=O)c2ccco2)CC1	9190995	WGWNRCFDBZQWOH-SFHVURJKSA-N	461.540	2.228	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)S(C)(=O)=O)cc1OC	9194610	RZUZWCNQYHCINQ-QGZVFWFLSA-N	491.566	2.017	0	40	JEAB	
COc1cccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(C)(=O)=O)c1OC	9382144	FKCCEPGFLQFEDQ-QGZVFWFLSA-N	453.542	2.186	0	40	JEAB	
COc1ccc(CCNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1	9743389	WLHZXIQTHPUGIP-HXUWFJFHSA-N	473.595	2.104	0	40	JEAB	
Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1S(=O)(=O)N1CCCCC1	9949676	PEZPSMNIGWNLNC-UHFFFAOYSA-N	456.528	2.163	0	40	JEAB	
CCCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC	9963481	QIFNPNYTTKNXGZ-UHFFFAOYSA-N	455.606	2.415	0	40	JEAB	
CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1	10544226	KDJLRERSXAWFMK-GOSISDBHSA-N	453.605	2.101	0	40	JEAB	
CCOP(=O)(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)OCC	12411273	ONHWCXYBJXLSTA-INIZCTEOSA-N	480.311	2.145	0	40	JEAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O	12591674	DBYXHTRYHOTJKS-XMMPIXPASA-N	474.525	2.058	0	40	JEAB	
O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1cc(F)ccc1F)Nc1cc(F)ccc1F	12601191	CKCBUWMXYGTFJS-AATRIKPKSA-N	454.332	2.463	0	40	JEAB	
Nc1nc(COC(=O)CC2(CC(=O)N3CCOCC3)CCCC2)nc(Nc2ccccc2)n1	12654716	CLCIJEZMEJGCJK-UHFFFAOYSA-N	454.531	2.440	0	40	JEAB	
COc1ccc(C(=O)N2CCC(NC(=O)[C@@H](Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)cc1	13085412	XWNDKMVJEUOJCB-JOCHJYFZSA-N	483.565	2.181	0	40	JEAB	
C[C@@H](Oc1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	13128012	NVOUWRXRFJBJGH-MRXNPFEDSA-N	456.528	2.243	0	40	JEAB	
COc1ccc(OCCCN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	15520395	AYXPKOLFIOTNMD-UHFFFAOYSA-N	450.557	2.488	0	40	JEAB	
O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCCN1CCOCC1	20568052	SBLFONKSHHQLJC-UHFFFAOYSA-N	480.384	2.073	0	40	JEAB	
Cc1ccccc1CN1CCN(C(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CC1	22930911	OGCGTUMDZDAJQD-UHFFFAOYSA-N	467.589	2.035	0	40	JEAB	
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O	23865010	HQBLXGPWLVHFHD-QHCPKHFHSA-N	467.913	2.392	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](c2ccccc2)N2CCOCC2)c1	30696906	BTMAEVOFKRQGBM-HXUWFJFHSA-N	451.976	2.394	0	40	JEAB	
CCCCc1ccc(N2C(=O)[C@@H]3[C@@H](CC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)cc1	35365918	VUIIPJCPWZTCIA-YUGFUXRRSA-N	474.561	2.446	0	40	JEAB	biogenic
O=C(NCCN1CCN(C(=O)c2cc(-c3cccs3)n[nH]2)CC1)c1ccc2c(c1)OCO2	42384488	SSANEAYUIYWTDO-UHFFFAOYSA-N	453.524	2.055	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccc(C)cc1	51318360	XMEWBRPUGHJTCE-DEOSSOPVSA-N	478.549	2.323	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3sccc32)CC1	57490203	GGUJOICGWFTQFF-UHFFFAOYSA-N	455.536	2.324	0	40	JEAB	
COc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	66358886	AXSWBKZZJGEDML-VMPITWQZSA-N	485.606	2.187	0	40	JEAB	
O=Cc1cn(C[C@@H](O)CN(CC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12	95117386	PHFCXVXRZNFIEE-MRXNPFEDSA-N	450.900	2.244	0	40	JEAB	
C[C@@H]1CC(=O)[C@H](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[C@H]1C[N+](=O)[O-]	104098968	XGOFFLUEGCVONF-KFWWJZLASA-N	491.488	2.046	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC	106916208	PAAFOUOBLJGIRE-XFNOLROGSA-N	450.447	2.358	0	40	JEAB	
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1	113148996	BKKPIQPFRAPEAY-UHFFFAOYSA-N	462.506	2.481	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223218417	JOIPUBHKMHQDPO-IBGZPJMESA-N	453.511	2.284	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223786668	ZSVAWWRRXKTMSG-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Br	224434763	JDHKJLRRGUDHQL-UHFFFAOYSA-N	469.357	2.279	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224578510	PRIGOSVQFKDAPR-JOCHJYFZSA-N	490.626	2.252	0	40	JEAB	
Cc1cc(C)c2[nH]c(C(=O)N3CCC4(CC3)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO4)c(C)c2c1	257235355	GXLXFMRWUCABGL-AVRDEDQJSA-N	463.600	2.157	0	40	JEAB	
O=S1(=O)C[C@@H](O)[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	575422879	DBXJCOADEJHCOW-IAGOWNOFSA-N	450.365	2.342	0	40	JEAB	
O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NC[C@H]1COc2ccccc2O1	8945341	RELIREWEHFZCHH-SFHVURJKSA-N	453.495	2.022	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@@H]3CCCO3)c2c1	9217408	SGZOFUORHPATRG-AWEZNQCLSA-N	457.508	2.246	0	40	JEAB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)C1=O	9546947	GCGZSVKPRWZJFU-VFNWGFHPSA-N	474.311	2.172	0	40	JEAB	
Cc1ccccc1-n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1cccnc1	9662922	LTTLDVGPBBPQHR-KRWDZBQOSA-N	457.581	2.375	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1)N1CCOCC1	9816722	CRQHDERDLUACND-FQEVSTJZSA-N	494.591	2.005	0	40	JEAB	
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9882646	SIXNNMYIKWYBPH-UHFFFAOYSA-N	480.590	2.268	0	40	JEAB	
Cc1cc(C)c(NC(=O)CNC(=O)CSc2nnc(COc3ccccc3F)n2N)c(C)c1	9980436	DEFSBLVVXAPYFG-UHFFFAOYSA-N	472.546	2.482	0	40	JEAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	10031022	RWHSKSRZUBZMII-UHFFFAOYSA-N	490.607	2.319	0	40	JEAB	
O=C(CCc1nc(-c2ccsc2)no1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	12922484	RGYIJKFKGNSPEI-UHFFFAOYSA-N	450.517	2.403	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)NCc1ccc(N2CCN(C)CC2)nc1	12985221	OETHNOGPEBZPRA-UHFFFAOYSA-N	475.391	2.342	0	40	JEAB	
CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(CCNS(C)(=O)=O)cc1	14198259	QRMLZSZYRUJFRD-UHFFFAOYSA-N	456.923	2.386	0	40	JEAB	
NC(=O)COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1	16742441	JMMMAYFDZMGVRU-QFIPXVFZSA-N	497.935	2.188	0	40	JEAB	
CN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	20030708	XWAWWULRQBUVLG-UHFFFAOYSA-N	486.015	2.061	0	40	JEAB	
COC(=O)c1sccc1S(=O)(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1	22021281	BUZSILCPQBYQEU-UHFFFAOYSA-N	456.523	2.407	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc(-c2nnnn2C2CC2)c1	22144147	MSWKVKKSMRBFMG-UHFFFAOYSA-N	455.496	2.249	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(C)CC2)cc1Cl	22246770	JPVHTHSMVNEZAM-LJQANCHMSA-N	451.976	2.012	0	40	JEAB	
COc1cccc(Nc2nn(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c(=S)s2)c1	22924530	SLSCXXPTONKJJV-OAHLLOKOSA-N	455.631	2.188	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccc(C)cc1	23242842	NJAWAGMSYVOONO-UHFFFAOYSA-N	458.511	2.048	0	40	JEAB	
O=S(=O)(c1ccc(F)cc1)N1CCN(C[C@H](O)COc2cccc(Br)c2)CC1	23388699	OPHVPGDGVAQRRG-KRWDZBQOSA-N	473.364	2.334	0	40	JEAB	
CCn1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	23967756	IVCDEACKCIOAKI-UHFFFAOYSA-N	497.621	2.035	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cc3c(OC)nc(N)nc3s2)NC(=O)N[C@H]1c1ccc(C)o1	32754876	IUTSKIKDMDNAOD-HNNXBMFYSA-N	487.494	2.212	0	40	JEAB	
C[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(N2CCOCC2)cc1	32910212	AXCHICRAFNWLEL-HOTGVXAUSA-N	451.479	2.078	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1C(=O)NCc1ccco1	35338977	BLXYIFQTXIKJCV-UHFFFAOYSA-N	488.591	2.216	0	40	JEAB	
C[C@H](c1nc(N)nc(N(C)C)n1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	35361666	MJVFGRXJBYHZFC-LLVKDONJSA-N	493.943	2.260	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCC(O)CC2)cc1	57589629	VJGBLRHOBFQMSR-HSZRJFAPSA-N	460.538	2.426	0	40	JEAB	
COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc(OC)c1OC	101427918	AQOFWDOOOSLKPH-CCUPELQVSA-N	480.473	2.366	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	223533977	PAQBDUCUXQJUHO-SFHVURJKSA-N	489.594	2.167	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224377155	OQUURAHDOWBWPR-IBGZPJMESA-N	493.557	2.264	0	40	JEAB	
COc1ccc(C)cc1N([C@@H](C)C(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O	224578354	VNDWAVYUJBZVJQ-IBGZPJMESA-N	475.611	2.307	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1	224589014	UWEJWIVBXPBXJP-UHFFFAOYSA-N	463.625	2.178	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	260572133	JFNAHLKZYSAOCD-GOSISDBHSA-N	489.594	2.086	0	40	JEAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	260950350	VDLYMFYKIHXSFN-NZQKXSOJSA-N	487.622	2.161	0	40	JEAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC(C)C)cc2)cc(C(=O)OC)c1	408586702	BLSFSBANTRLSSE-AWEZNQCLSA-N	478.523	2.353	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(OC)c1	408650858	ADTXOTBTUMNPTL-IFCUIPEHSA-N	458.511	2.241	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408656108	ILPSMQYVJAVAHM-RNHZEXENSA-N	468.506	2.321	0	40	JEAB	
COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1nnc(C)s1)C2=O	408690659	WGTWOVSVHFJWTB-UHFFFAOYSA-N	452.448	2.451	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)ccc1OCC(N)=O	409229235	LXCDWNVSZKUBEJ-WOJGMQOQSA-N	466.494	2.043	0	40	JEAB	
O=C1Cn2cc(nn2)CN(C2CCN(Cc3ccccc3)CC2)Cc2ccccc2OCCN1	643566108	PDPVTZCFKPNUFF-UHFFFAOYSA-N	460.582	2.454	0	40	JEAB	
Cc1ncnc(C(=O)N2CC[C@]3(c4ccccc4)CCc4nnc(C(=O)NC5CC5)n4C[C@H]23)c1C	1565556088	WLLICLYHNAPCAI-FNZWTVRRSA-N	471.565	2.376	0	40	JEAB	
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	3360932	BCUYOGLUGYJHKR-MRXNPFEDSA-N	453.948	2.004	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1	6162874	GSSMOHLJQARFEA-NRFANRHFSA-N	461.526	2.300	0	40	JEAB	
C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccc(OC)cc4OC)cc3C(=O)N2C1	8297796	RJDWRWXISLKWLF-YWZLYKJASA-N	450.495	2.391	0	40	JEAB	biogenic,in-vitro
C[C@@H](NC(=O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc(-n2ccnc2)cc1	8826017	JKILFULARWTXMO-CQSZACIVSA-N	471.564	2.072	0	40	JEAB	
CN1CC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)C1=O	9514797	BJUMVEIWUHWBHF-UHFFFAOYSA-N	484.578	2.163	0	40	JEAB	
COc1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1OC	9519392	DDQXLWPHJGPEQB-UHFFFAOYSA-N	451.479	2.339	0	40	JEAB	
CCOc1ncccc1C(=O)N(Cc1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9664624	JJHGEFZWRUBHLC-UHFFFAOYSA-N	461.478	2.401	0	40	JEAB	
O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1ccco1	12485843	MTGQRMLTXYMASO-NZQKXSOJSA-N	462.506	2.474	0	40	JEAB	
CCN(Cc1ccccc1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13163838	SEBVOXBBGDPSQU-UHFFFAOYSA-N	473.595	2.203	0	40	JEAB	
CN(c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1)S(C)(=O)=O	19868837	KSNBPLZOASYHLW-AWEZNQCLSA-N	457.599	2.183	0	40	JEAB	
O=C(CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)c1c[nH]c(C(=O)N2CCCC2)c1	25149948	VJENUOAJPGTNBQ-UHFFFAOYSA-N	480.550	2.231	0	40	JEAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC	26111815	MFMDYDBZMKCWRG-UHFFFAOYSA-N	467.569	2.030	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)C[C@@H](C)O1	26190930	MLHJQJVARWVQFD-OWCLPIDISA-N	478.537	2.004	0	40	JEAB	
Cc1nn(Cc2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)o2)c(C)c1Br	27980698	AZTBRLFFJSWLAI-UHFFFAOYSA-N	467.345	2.481	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1	40160380	UWVCFVSQAAKPEK-NQIIRXRSSA-N	451.614	2.097	0	40	JEAB	
CCOC(=O)C1CCN([C@H](c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	57594552	ZKBAXLJXNYPIAZ-SIKLNZKXSA-N	496.568	2.067	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)C1	67218672	ZXOVKJSDFFUZPB-OAHLLOKOSA-N	475.592	2.331	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N[C@H]4CCOC(C)(C)C4)CC3)CC2=O)cc1	72406360	CFRBAOUDZZTQNI-MOPGFXCFSA-N	457.571	2.361	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@H]2O4)no1	100436268	JUJDCRSGAUEBHO-OYFHFJOTSA-N	464.522	2.500	0	40	JEAB	
O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21)Nc1ccc2c(c1)OCO2	101165751	BVEAYDUQUSQYBE-DLBZAZTESA-N	472.255	2.110	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	105344605	IHFQYUPHFZQLSY-ZYUQZSPDSA-N	457.889	2.089	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222506335	HSHPATSIEBLAMT-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	223184991	NFDAOVQFSAQBSZ-JOCHJYFZSA-N	477.602	2.429	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc(C(=O)OC)c1	224840699	DCIOCEMLSJTYEJ-NSHDSACASA-N	470.450	2.331	0	40	JEAB	
CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225111594	CJYMXQXHVTXKHF-ROUUACIJSA-N	471.579	2.472	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	225423861	JGUUUCXGFDEKSQ-CQSZACIVSA-N	485.965	2.417	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccs3)no2)cc1OC	225848301	TUINSANFTUDWOC-UHFFFAOYSA-N	466.541	2.094	0	40	JEAB	
CCOc1ccc(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1	408615469	AOYYKPROASAZPN-UHFFFAOYSA-N	475.611	2.428	0	40	JEAB	
COc1cc([C@H](CC(=O)NCCC(=O)Nc2ccccn2)c2oc(C)cc(=O)c2O)ccc1O	524730183	YQNZZMNZFWRQLN-INIZCTEOSA-N	467.478	2.430	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)C2CCN(C(=O)c3cccc([C@]4(C)NC(=O)NC4=O)c3)CC2)cc1	1594580928	KQZOOWADXUTQFL-QHCPKHFHSA-N	455.536	2.128	0	40	JEAB	
CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)C1=O	8945208	HTJJEFDTZDKJQC-HSZRJFAPSA-N	472.567	2.431	0	40	JEAB	
CN(C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccco1	9256915	UCHNOSIOZHTMMF-IBGZPJMESA-N	477.583	2.261	0	40	JEAB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9635201	XCUVMYGXDPUTCP-UHFFFAOYSA-N	495.579	2.140	0	40	JEAB	
O=C(COC(=O)c1ccc(F)cc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9665946	PJQLOISKHBLOAC-UHFFFAOYSA-N	456.879	2.296	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)N[C@](C)(c3ccc4ccccc4c3)C1=O)C2=O	9882536	KOGLMKMCBDLWEA-KBRRTDSLSA-N	477.521	2.139	0	40	JEAB	
Cc1ccc(C(=O)COC(=O)CNC(=O)CNC(=O)c2ccc(Br)cc2)cc1C	10040579	GIMXWEWAJLEVQM-UHFFFAOYSA-N	461.312	2.338	0	40	JEAB	
CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCn4nnc5ccccc5c4=O)cc3C2=O)cc1	11171654	ANOFYTZSZBFYRT-UHFFFAOYSA-N	483.440	2.365	0	40	JEAB	
CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)[C@]12Cc1c(C)nn(-c3ccccc3)c1N1CCCC[C@@H]12	12549830	CONBTXORHUVIBS-ZILOHOTNSA-N	467.595	2.487	0	40	JEAB	
O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12927703	PISBHHHWDNCGRN-FQEVSTJZSA-N	466.469	2.319	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2=O)c(OC)c1	14242920	CVDMOZBYIYZFLF-GDBMZVCRSA-N	470.478	2.034	0	40	JEAB	
COCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2c([nH]c3ccccc32)c1=O	16942826	DNCJISVVEZCBIV-UHFFFAOYSA-N	451.508	2.354	0	40	JEAB	
Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	20032539	WFXGCGOUMOVLRI-UHFFFAOYSA-N	489.575	2.138	0	40	JEAB	
Cc1sc2nc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)[nH]c(=O)c2c1C	22245290	KRQJFRXKWJSZOK-UHFFFAOYSA-N	490.607	2.269	0	40	JEAB	
CCCCN(C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	22962627	QPDKVEHCKNTHRK-GOSISDBHSA-N	471.558	2.339	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)CC1	23968120	XXPKSZMRWLHKIC-DEOSSOPVSA-N	497.577	2.176	0	40	JEAB	
CC(C)(C)NC(=O)[C@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]12O3	33939846	XJHDHLKROSRYRF-PXLOSYDLSA-N	473.614	2.070	0	40	JEAB	
O=C(CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1)Nc1cccc(F)c1	36386920	FZFAFLDNOOQVEP-UHFFFAOYSA-N	488.585	2.009	0	40	JEAB	
CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCc3cc(OC)c(OC)cc3C2)cc1	36601567	HDFOCSKQRWDCLZ-NFBKMPQASA-N	479.620	2.264	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	36614106	UHHPZYDYILXKSC-HOTGVXAUSA-N	491.957	2.435	0	40	JEAB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CC(=O)N2CCCCC2)c2ccccc12	39556639	OMXXRALTIOLDKG-UNOMPAQXSA-N	454.552	2.227	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1	56936783	UILUDXXDAGTCKK-LJQANCHMSA-N	469.567	2.477	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1	57414618	ATQHBKNECNOZGU-HSZRJFAPSA-N	466.538	2.307	0	40	JEAB	
COCCn1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c1=O	57485955	RNTSVESZBYYNQH-UHFFFAOYSA-N	453.904	2.180	0	40	JEAB	
Cc1ccc2cc(CN(Cc3nnnn3C[C@@H]3CCCO3)C[C@@H]3CCCO3)c(=O)[nH]c2c1C	57607355	RNGLLZWWPIQIIC-SFTDATJTSA-N	452.559	2.492	0	40	JEAB	
CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC1	100778240	KHXQTAFQKZOZIF-XWTMOSNGSA-N	499.605	2.283	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc5c(c4)OCO5)[C@H]3C2=O)cc1Cl	101168920	XAXXYCDWYGFSQR-ZWKOTPCHSA-N	457.830	2.009	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n1	102129443	GINJIHHCJCRCSI-HZPDHXFCSA-N	450.499	2.144	0	40	JEAB	
O=C1CC2(CCN(C(=O)CN3N=N[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]43)CC2)Oc2ccccc21	102627994	JOZQVQHDGZXMTL-VXKWHMMOSA-N	473.489	2.006	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222966680	VYDAXPNCYUEMCJ-CQSZACIVSA-N	471.501	2.423	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223675978	KSSFTUJNZZAUAU-KRWDZBQOSA-N	457.552	2.083	0	40	JEAB	
COc1ccc(OC[C@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	224566740	KJGZMZGBMFHFKZ-SFHVURJKSA-N	492.594	2.241	0	40	JEAB	
O=C(NCC1(O)CCN(c2ccnc3ccncc23)CC1)c1ccc(OCCN2CCCC2=O)cc1	257200759	AEUHYQIBUKXABE-UHFFFAOYSA-N	489.576	2.392	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408661022	NZIHIPUFJKYAKR-GYWCDFCBSA-N	456.495	2.011	0	40	JEAB	
COc1cc(CN2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCn1cnnc1	585273941	GVHTVFFAQJEMKH-XMMPIXPASA-N	472.517	2.147	0	40	JEAB	
Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1	1380755	VDHSFIPUWHZJMH-UHFFFAOYSA-N	475.596	2.206	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N3)cc1	3623868	RVMRFIOHOIROAP-HXUWFJFHSA-N	450.417	2.240	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	8788793	FAWIXMDIBGXLTN-PBWVOLNLSA-N	484.306	2.239	0	40	JEAB	biogenic
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccc(OC)cc1	9060698	DWZPCAZIWFSURG-RTWAWAEBSA-N	454.502	2.363	0	40	JEAB	
Cn1cnc2c1c(=O)n(CC(=O)Nc1nc(-c3ccc4c(c3)CCCC4)cs1)c(=O)n2C	9202471	RWPYSPZYUDEIRS-UHFFFAOYSA-N	450.524	2.075	0	40	JEAB	
CCOCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Br)cc2)n(C)c1=O	9519059	BTNFRJWMCFBKFP-CYBMUJFWSA-N	462.348	2.484	0	40	JEAB	
COc1ccccc1N1C[C@H](C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)CC1=O	9613398	ZCLMXNMQXBRPIH-QGZVFWFLSA-N	473.551	2.016	0	40	JEAB	
CC1=NN(CCN2CCC(Cc3ccccc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C	10108925	BDMUWUMRKYAJIH-GOSISDBHSA-N	463.586	2.145	0	40	JEAB	
CC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1	10792765	GBNGSABNIVHODL-UHFFFAOYSA-N	480.926	2.359	0	40	JEAB	
CN(Cc1cnn(-c2ccccc2)c1)C(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1	12750609	BHGNYQTYOVBLFB-UHFFFAOYSA-N	474.564	2.190	0	40	JEAB	
CCc1cccc(N2C[C@H](C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2=O)c1	12864413	AIYJTEYIDFAENB-GOSISDBHSA-N	457.552	2.262	0	40	JEAB	
O=C(CSc1nnc(-c2ccccc2F)n1-c1ccc(F)cc1)OCC(=O)N1CCNC1=O	13038791	VVXVKAYQINHPPH-UHFFFAOYSA-N	473.461	2.400	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCN(c2ccccc2)CC1	13073488	WEQFDOLSMQSZHB-QFIPXVFZSA-N	459.568	2.110	0	40	JEAB	
COc1cc2c(cc1OC)CN(CC(=O)N1CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)CC2	13100736	AULJDMNIEBCOKA-UHFFFAOYSA-N	494.013	2.248	0	40	JEAB	
CCN(C(=O)[C@H](C)OC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@@H]1CCS(=O)(=O)C1	14247509	HTLGFHOYYAPBGS-DOTOQJQBSA-N	462.524	2.421	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1	15280658	PTYGAPURJUOTEN-UHFFFAOYSA-N	473.555	2.073	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1OC	16187590	HEWNJCDLXBDDFE-JXMROGBWSA-N	473.595	2.182	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)N3CCC(C(N)=O)CC3)c12	16992682	DQNAJTLFAZHKIO-GOSISDBHSA-N	499.568	2.243	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)ncc(C(=O)Nc2ccccc2)c1=O	17144297	GPEXJLQPCWOYTC-UHFFFAOYSA-N	463.563	2.474	0	40	JEAB	
COc1cc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C(C(N)=O)=C(C)N3)cc(OC)c1OC	17243396	POSVARWOQLUPEK-IBGZPJMESA-N	465.466	2.474	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(=O)[nH]c1=O	23731379	CBZMSLMJYPQMEE-SFHVURJKSA-N	485.585	2.270	0	40	JEAB	
Cc1ccccc1CN1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1	23845764	YIQFYIYKBGKORC-JOCHJYFZSA-N	457.596	2.410	0	40	JEAB	
C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc2c(c1)CCCC2	24760165	HRNHRXWROFOFBP-MRXNPFEDSA-N	472.611	2.281	0	40	JEAB	
COc1ccc(-c2noc(CN3CCN(C(=O)c4sc5ncn(C)c(=O)c5c4C)CC3)n2)cc1	32889299	QIYGCPUANOTENK-UHFFFAOYSA-N	480.550	2.320	0	40	JEAB	
COc1cc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(F)cc4)c3=O)n2)cc(OC)c1OC	38486759	KABKPECNKVTKQU-UHFFFAOYSA-N	493.455	2.300	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1	44899826	NJSKFRWIWXUFGI-UHFFFAOYSA-N	479.580	2.407	0	40	JEAB	
O=C(Cn1cnc2ccccc2c1=O)OCC[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21	95481984	PQLNUROJEZHDGS-KRWDZBQOSA-N	480.546	2.333	0	40	JEAB	
Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccccc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O	102789378	GDNWOYJJJWTRJJ-YGBQNAPDSA-N	457.490	2.235	0	40	JEAB	
S=C(NC[C@@H]1CCCO1)Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)CC2)n1	225907776	ZLDPPUVVGGUPHX-FQEVSTJZSA-N	483.642	2.105	0	40	JEAB	
CCn1c(CCCC(=O)N2CC[C@@](C)(O)[C@H](n3cnc4c(N)ncnc43)C2)nc2ccccc21	257248582	JEHUQJDBALVLJA-HOYKHHGWSA-N	462.558	2.325	0	40	JEAB	
COc1cc(CNc2cccc(C(=O)O)c2)cc(I)c1OCC(N)=O	408602800	AUEHPDFJMDMXEO-UHFFFAOYSA-N	456.236	2.474	0	40	JEAB	
CCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O	409233943	UUVRWJGUOSWWGB-KPKJPENVSA-N	474.251	2.154	0	40	JEAB	
COc1cc(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1cccn1	585281962	VRRUJIPWBJARFO-DQEYMECFSA-N	471.529	2.487	0	40	JEAB	
CC(=O)OC[C@]1(CC(=O)N2CCOCC2)CCCN1C(=O)COc1cc(C)nc2c(C)cccc12	643587096	UJMCDHCBQQVFED-AREMUKBSSA-N	483.565	2.404	0	40	JEAB	
CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N[C@@H](CCO)c3cccs3)c2)CC1	1666782977	VCJVLEXLUVBLKK-SFHVURJKSA-N	452.602	2.320	0	40	JEAB	
CCOc1ccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1	2393372	ULFBZDZLOQWAJK-FQEVSTJZSA-N	475.549	2.441	0	40	JEAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)cc2)C1	2629532	DFBWUCSXVMECBH-IRXDYDNUSA-N	485.562	2.495	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	3334514	HTBYCMWEUJSUDB-UHFFFAOYSA-N	495.598	2.147	0	40	JEAB	
COc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C[S@](=O)C3)cc1	6184139	YPVFDUFBBVCETE-WJOKGBTCSA-N	474.564	2.146	0	40	JEAB	
CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1)CCCC2	9403566	LKPASWLANJCMBQ-UHFFFAOYSA-N	451.526	2.028	0	40	JEAB	
COc1ccc(NC(=O)CN2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	9491361	QRMYJEJRSMZDHA-UHFFFAOYSA-N	471.579	2.444	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)c(=O)n(C)c1=O	9510318	GQHCFWKSEVXGOY-UHFFFAOYSA-N	474.612	2.390	0	40	JEAB	
COc1ccc(CCN(C)C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1OC	9583976	ZCHKLJKWLOVLLF-VWLOTQADSA-N	451.523	2.488	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc6ccccc6oc5=O)CC4)ncnc32)cc1	9850530	BKBZPUAQMFEJMW-UHFFFAOYSA-N	483.488	2.288	0	40	JEAB	
COCCn1c(C)cc2c(c1=O)[C@@H](c1cc(Cl)c(OC)c(OC)c1)C(C(=O)OC)=C(N)O2	10166104	NMZMDAITFJCOMQ-MRXNPFEDSA-N	464.902	2.341	0	40	JEAB	
Cc1ccccc1-c1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1C	12823894	HFEDMHXHJBCLDF-UHFFFAOYSA-N	491.577	2.026	0	40	JEAB	
Cc1ccc(/C=C/C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1	12917447	JWAXZDZBYOCSIE-VAWYXSNFSA-N	480.521	2.314	0	40	JEAB	
C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)C1=O	13127560	ZIYVENRMKIYODG-GAJHUEQPSA-N	473.551	2.158	0	40	JEAB	
CC(=O)N[C@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	13564846	FSUVUYROLQPBAC-OAQYLSRUSA-N	483.512	2.121	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2)C(C)C)cc1	13770375	OUCFEILZAHGNGM-SFTDATJTSA-N	495.642	2.152	0	40	JEAB	
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(CCNS(C)(=O)=O)s1	14241198	VKTIMASBNDYGQC-UHFFFAOYSA-N	458.005	2.272	0	40	JEAB	
COC(=O)c1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1	21123110	RVOCEMUEXGUYHI-LJQANCHMSA-N	460.490	2.341	0	40	JEAB	
COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)CC1	23935138	IKXFGUMBAOPLCC-UHFFFAOYSA-N	499.572	2.047	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)CSCc3cccc(Cl)c3)CC2)C[C@H](C)O1	30666242	FCLZNYZMRSHJCS-HOTGVXAUSA-N	462.037	2.071	0	40	JEAB	
NC(=O)[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccccc1	32879032	GAOBUTKXEIDWEI-MAUKXSAKSA-N	452.916	2.181	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1N1CCCC1=O	44845825	AUCSVWYTVPVWJU-UHFFFAOYSA-N	479.580	2.407	0	40	JEAB	
Cc1ccc(C)c(NC(=O)Cn2c(=O)n(CCCc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)c1	62728276	KGCCZFVGHVHDSL-UHFFFAOYSA-N	491.504	2.472	0	40	JEAB	
Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)CC(C)C)cc2)[C@H]1CO	72321221	RCAJVFMUMJZWAY-YLJYHZDGSA-N	453.586	2.310	0	40	JEAB	biogenic,in-vitro
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100872213	FKMRIPWFFVLOAJ-AQMHEWJTSA-N	472.544	2.003	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	222839758	CJPJKGGTHWQWEY-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O	223233775	YHXGLIUEBGTABS-UHFFFAOYSA-N	483.612	2.091	0	40	JEAB	
C[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225042276	XKUZGFHUVDOBBT-GFCCVEGCSA-N	463.537	2.164	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(c2ccccc2)[C@H]4C(=O)NC(C)(C)C)no1	245227165	DKBNWCIOIARKGE-UGUXIJLMSA-N	450.495	2.191	0	40	JEAB	
CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(=O)n(C)c(=O)n1C	257307054	SXAGVLABGAJNRF-JABOIFHZSA-N	450.583	2.173	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NCCN1CCOCC1	408591130	IZNSYTOPVUFXGI-UHFFFAOYSA-N	494.013	2.309	0	40	JEAB	
CC(=O)N[C@@]12CN(Cc3ccnc(N4CCCC4)n3)CC[C@@H]1[C@@H](c1ccccc1)N(C(C)=O)C2	585262157	WKBQFILBENDLSO-DGWZTRNLSA-N	462.598	2.377	0	40	JEAB	
O=C(Nc1ccc(Cl)cc1)[C@H]1Cn2ccnc2C2(CCN(S(=O)(=O)C3CC3)CC2)O1	2055794533	ZZOJVEAJHBNGLH-QGZVFWFLSA-N	450.948	2.357	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1	8601373	IFKPZOQWMKPRAV-FQEVSTJZSA-N	460.483	2.375	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCSc2ccc(Cl)cc2)cc1	8938187	MLUHJYMPZYXXSF-UHFFFAOYSA-N	456.973	2.378	0	40	JEAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	9030316	BSPBCXSXXRBVNN-RNHBDSLOSA-N	494.569	2.442	0	40	JEAB	
COc1ccc(C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCOCC1	9129907	QAOWWIGDOHRHIG-QGZVFWFLSA-N	470.551	2.393	0	40	JEAB	
Cc1cccc(C(=O)N[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c1	9463376	QCBLYPKZWKNTMC-LJQANCHMSA-N	452.555	2.425	0	40	JEAB	
CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)ccc1Cl	9612950	LCFLTBSNBHRXJF-UHFFFAOYSA-N	468.948	2.002	0	40	JEAB	
CCN1CCN(c2ccc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)cc2)CC1	9716859	BDJNRBHFGCYNRK-UHFFFAOYSA-N	480.598	2.335	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2cc(C(=O)N3CCNC(=O)C3)c(Cl)cc2Cl)cc1	9813341	FXLZZPSWSQHPGQ-UHFFFAOYSA-N	486.377	2.095	0	40	JEAB	
CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(C(=O)OC)Nc3nnnn32)ccc1O	10232198	NQWSBQIUTNYJKP-SFHVURJKSA-N	466.410	2.011	0	40	JEAB	
COc1ccccc1NC(=O)Cn1c(=O)n(CCc2ccc(OC)c(OC)c2)c(=O)c2ncccc21	11027614	JQBNEEREDRMDQO-UHFFFAOYSA-N	490.516	2.465	0	40	JEAB	
COc1ccccc1N1CCN(S(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)CC1	11907640	DCIGPPOXYDXYRW-UHFFFAOYSA-N	495.623	2.145	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1	13496031	PIDUMZQFJXFLIQ-UNMCSNQZSA-N	470.574	2.428	0	40	JEAB	
CC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1cccc(F)c1	13503154	XUCHVTDQNJYLDK-FPOVZHCZSA-N	495.548	2.350	0	40	JEAB	
O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1	13503182	WHVMCCFNVGGOCR-SFHVURJKSA-N	472.007	2.075	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCN(C(=O)C2CC2)CC1	14198819	FBFCLDSTPDNRKO-IBGZPJMESA-N	473.574	2.436	0	40	JEAB	
CC(C)(C)c1ccccc1OC[C@H](O)CN1C(=O)N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O	22021194	MRXDLUBEKNJXEX-GYCJOSAFSA-N	490.553	2.488	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)[C@H](C)c1ccc(S(N)(=O)=O)cc1	23259828	ZHNONELBJDRHLP-CQSZACIVSA-N	497.415	2.153	0	40	JEAB	
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(C(F)(F)F)c1)n2CCN1CCOCC1	25514304	NQGMKFPJXBSMLW-UHFFFAOYSA-N	451.449	2.314	0	40	JEAB	
COc1cccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)c1OC(C)=O	26841388	ZYVOQLJBWBJLLO-PGLQMZEQSA-N	451.460	2.145	0	40	JEAB	
CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)CC1	32666629	QAACFEHNVUYUMG-SFHVURJKSA-N	489.594	2.230	0	40	JEAB	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4C[C@H](C)N[C@H](C)C4)ccc3OCC)nc12	34313125	NFSWSZIPXJAYLR-GASCZTMLSA-N	488.614	2.046	0	40	JEAB	in-vitro
O=C(NCc1ccncc1)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1	36357397	NRJYOADTFCQKMZ-LJQANCHMSA-N	456.568	2.316	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2cccc3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	36489938	QQTKBTJDLPNOOS-QCCYXRBGSA-N	474.462	2.302	0	40	JEAB	
O=S(=O)(NCC(F)(F)F)c1ccc(NS(=O)(=O)c2ccc3nc(O)oc3c2)cc1	40024730	RSAVRDNKGHJQNB-UHFFFAOYSA-N	451.404	2.175	0	40	JEAB	
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br	40413450	AQUIEMZMAKVRRO-SNVBAGLBSA-N	461.197	2.409	0	40	JEAB	
CN1CCN([C@@H](CNS(=O)(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2cccs2)CC1	48303506	QXXDJJBYZFMIFL-INIZCTEOSA-N	479.596	2.011	0	40	JEAB	
COc1cccc(-c2ccc(=O)n(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)n2)c1	61718523	DUAYFNBMESQFGE-LJQANCHMSA-N	453.520	2.139	0	40	JEAB	
Cc1cc(C)n2nc(SCC(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)nc2n1	97642907	RZDDYIYENOFQIZ-OQLLNIDSSA-N	469.552	2.081	0	40	JEAB	
O=C1[C@H]2CCCC[C@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	100886567	WZCOYCKBUQKAJQ-CALCHBBNSA-N	459.490	2.144	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1OC	139048829	PYRKWJYDFNTJFP-AWEZNQCLSA-N	475.885	2.032	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(CS(=O)(=O)N2CCCC2)cc1	224743482	NCBHYRCERVCGMO-UHFFFAOYSA-N	457.596	2.374	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)CC2)cc1	225495763	KWGJYFKHSWQQMM-UHFFFAOYSA-N	481.596	2.130	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccccc4C)[C@@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@H]2O4)no1	245227283	JUJDCRSGAUEBHO-AKCQPNDASA-N	464.522	2.500	0	40	JEAB	
C[C@H]1CN(C(=O)c2ccc(CNC(=O)N[C@@H](C)c3cccc(S(N)(=O)=O)c3)cc2)C[C@@H](C)O1	514013771	RCPZCFIXDIFNEC-BBWFWOEESA-N	474.583	2.144	0	40	JEAB	
O=C(c1ccc(Cl)cc1)N1CC[C@](O)(CN2CCN(Cc3ccc(F)cc3)CC2)[C@@H](O)C1	585289890	MLQYSGDVWJJWTE-UPVQGACJSA-N	461.965	2.235	0	40	JEAB	
C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(Cc1cnn(C)c1)CC2	643561595	UWWKPCWHHIVKFG-FQEVSTJZSA-N	467.614	2.429	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1cccc(F)c1)C2	1549167103	LTGFCOYITQFQOR-QHCPKHFHSA-N	478.568	2.442	0	40	JEAB	
COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)N)cc2ccccc12	2568017	XKMKDCIHNNOCBU-HOIFWPIMSA-N	462.550	2.366	0	40	JEAB	
O=C(OCCCNC1=NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	8451854	HJUQDFFXJYJXLH-CQSZACIVSA-N	461.927	2.365	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)Cn2nc(-c3ccc(C)cc3)c3sc(C)nc3c2=O)CC1	8955084	AJIPCLIBBYQOBZ-UHFFFAOYSA-N	455.540	2.438	0	40	JEAB	
Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1ccc(F)cc1F	9263798	GYYKRJXVKIVVIQ-UHFFFAOYSA-N	461.450	2.483	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)cc1S(=O)(=O)N1CCOCC1	9372980	HNJVJPZLNFOYTQ-UHFFFAOYSA-N	485.461	2.357	0	40	JEAB	
CN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	9410777	PQVIRWRUSYMIAO-WCQYABFASA-N	466.810	2.266	0	40	JEAB	
CCn1cc(C(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc3c(cc21)OCO3	9411070	IYYSLBXFZAOKBC-UHFFFAOYSA-N	476.533	2.219	0	40	JEAB	
COc1ccc(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCC1	9454578	ZAJQQXRUMATBFX-UHFFFAOYSA-N	463.556	2.128	0	40	JEAB	
NC(=O)c1c(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)sc2c1CCCC2	9634794	OJSHAHRIEQSQSO-UHFFFAOYSA-N	454.508	2.077	0	40	JEAB	
C[C@@H](C(=O)NCCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12676532	FKKHHEAAGLBXPQ-SFHVURJKSA-N	491.585	2.041	0	40	JEAB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O	13121522	SWNOYBRTYNPUNF-OAQYLSRUSA-N	460.943	2.153	0	40	JEAB	
CC[C@H](C)n1c(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)nc2ccccc2c1=O	13135106	DWWVIJCAADWOGS-LBPRGKRZSA-N	453.524	2.296	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1	13143748	UVYCSTUJOKWLFX-UHFFFAOYSA-N	470.503	2.116	0	40	JEAB	
CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	13564843	NFNXLMSIUHEWBZ-QFIPXVFZSA-N	479.549	2.290	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@@H]1CCCO1	13609305	ZIZTVCUYRSIGRF-WIEQDCTASA-N	457.527	2.190	0	40	JEAB	
O=C(Cn1ccc(=O)[nH]c1=O)Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1	15633151	CHBYWTNODFBZJC-UHFFFAOYSA-N	482.490	2.291	0	40	JEAB	
COc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)c(OC)c1	16944546	RVVPZGFWVLISOM-UHFFFAOYSA-N	463.473	2.329	0	40	JEAB	
O=C1N/C(=C\c2ccc(/C=C3/NC(=O)N(CN4CCCCC4)C3=O)cc2)C(=O)N1CN1CCCCC1	17223152	YIORACBSJZCMDM-KBNZVFGVSA-N	492.580	2.359	0	40	JEAB	
CCOC(=O)C1=C(CN2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)NC(=O)N[C@@H]1CC	24511451	YHFIEEGFRLLYQF-GOSISDBHSA-N	476.599	2.132	0	40	JEAB	
COC(=O)C[C@@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Cl)cc1Cl)C(=O)OC	36576487	HTZWRPJBXAZPOU-RHSMWYFYSA-N	455.298	2.478	0	40	JEAB	
NC(=O)c1c(NC(=O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)sc2c1CCC2	36614689	YEVYOUNHPYVLLR-UHFFFAOYSA-N	452.471	2.009	0	40	JEAB	
COC(=O)[C@H](CCSC)Nc1cnc(S(C)(=O)=O)nc1C(=O)Nc1ccccc1C	46086110	ROUWVANIGFBESU-AWEZNQCLSA-N	452.558	2.147	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	62734739	PRMAWQGUBPVTLI-FQEVSTJZSA-N	498.649	2.345	0	40	JEAB	
COc1ccc(N2C(=O)CN(Cc3ccc4c(c3)OCO4)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	63376363	SVRHDBXUWBGMFV-IRXDYDNUSA-N	464.927	2.092	0	40	JEAB	
C[C@H]1CCCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1	67337701	TZYIEPXVEUATGI-INIZCTEOSA-N	466.007	2.457	0	40	JEAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1)c1cccc(Cl)c1	89821213	SNXLSPNFIYYREE-UHFFFAOYSA-N	456.351	2.256	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1ccc(S(=O)(=O)N(C)C)cc1	222882910	IMTSOPGSIUHQTK-UHFFFAOYSA-N	453.586	2.067	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1cc(OC)c(OC)c(OC)c1	223170929	LTECOGJOLKJFLW-UHFFFAOYSA-N	466.556	2.220	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224074348	DSSJTZAIVDKMHH-GOSISDBHSA-N	473.595	2.251	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC1(c2ccccc2)CCOCC1	224337805	DPEDYVXQFILQAL-UHFFFAOYSA-N	474.579	2.194	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1	225254555	ASTXXLLYUDLXON-UHFFFAOYSA-N	474.004	2.394	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](C)C(=O)NC)S(C)(=O)=O	260858197	LRXIQTLFWFLWOH-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
COc1ccc(C)cc1N([C@@H](C)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O	260930913	LBMIMJUUNRVYHT-CVEARBPZSA-N	468.597	2.439	0	40	JEAB	
CC(=O)N1CCN(Cc2ccnn2C(C)C)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643913392	VJTJAJLQAGBAGH-UBFVSLLYSA-N	482.666	2.078	0	40	JEAB	
COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1N	3335635	JHWURURLLPVABK-UHFFFAOYSA-N	488.595	2.183	0	40	JEAB	
COc1ccc(C(=O)/N=c2\sn(-c3ccc(C(N)=O)cc3)nc2C(=O)N2CCCCC2)cc1	8770636	RWQMTUGNEUQQSD-LVWGJNHUSA-N	465.535	2.409	0	40	JEAB	
CCn1c(COC(=O)CCc2c(C)nc3ncnn3c2C)nc2cc(S(=O)(=O)N(C)C)ccc21	8826128	GTPDTKJXSRADPS-UHFFFAOYSA-N	485.570	2.037	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1	9306183	GSSGTDDNTMKDFR-GOSISDBHSA-N	455.540	2.326	0	40	JEAB	
CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)S1	9508604	OVQVIZLLYQAUGL-IBGZPJMESA-N	495.609	2.107	0	40	JEAB	
CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	9587363	CEURPOIBAMFBHN-UHFFFAOYSA-N	496.545	2.339	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3cccc(N4CCCC4=O)c3)CC2)cc1	9642162	FNOAZJDQUFPHSR-UHFFFAOYSA-N	457.552	2.034	0	40	JEAB	
C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	9910290	ZDGBRUQHUOPAJK-RUZDIDTESA-N	460.490	2.184	0	40	JEAB	
COc1ccc(-c2noc(CCCCCNC(=O)Cc3c(C)nc4nc(N)nn4c3C)n2)cc1	10102255	NAHGKXMAIKKDFA-UHFFFAOYSA-N	464.530	2.454	0	40	JEAB	
COc1ccc(C2=NN(C(=O)Cn3cnc4c(cnn4CCO)c3=O)[C@H](c3ccc(F)cc3)C2)cc1	10188028	SNUHWDQZUYKIID-QFIPXVFZSA-N	490.495	2.111	0	40	JEAB	
COc1cccc(NC(=O)[C@H](C)Sc2nc(C(C)(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1	11457279	BNNIVAGDLXSZIE-LBPRGKRZSA-N	457.556	2.453	0	40	JEAB	
CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1	13671943	SCMAJZWACJPJFS-UHFFFAOYSA-N	462.524	2.454	0	40	JEAB	
COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3O[C@@H]2CO)ccc1O	14984516	FDQAOULAVFHKBX-KMRPREKFSA-N	482.441	2.363	0	40	JEAB	in-man
COc1ccc(-n2ccn3c(CCC(=O)N4CCN(c5ccc(F)cc5)CC4)nnc3c2=O)cc1	15736434	VHZUNTIZPOPRFV-UHFFFAOYSA-N	476.512	2.309	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1	16754193	HQNCXUAXZMTDHS-HNNXBMFYSA-N	496.954	2.019	0	40	JEAB	
CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCc3nnc4ccccn34)c2)S1	18124030	UCZDAHLDTMGAHX-QGZVFWFLSA-N	479.566	2.328	0	40	JEAB	
CC(=O)N1CCc2cc(NC(=O)CSc3nnc(N4CCOCC4)n3CC(C)C)ccc21	19298886	COUCIFLAVXTWHQ-UHFFFAOYSA-N	458.588	2.411	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccncc2)cc1OC	20005243	NVJVTZYJQUSGQT-HXUWFJFHSA-N	455.536	2.305	0	40	JEAB	
COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)cc1OC	20022239	JBCXRMYVQYZLBT-QGZVFWFLSA-N	478.567	2.289	0	40	JEAB	
Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)c1	20106715	PIVYCFGWVDLOBY-UHFFFAOYSA-N	489.579	2.299	0	40	JEAB	
CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1	20676826	GQBCFLOMGIDOBR-QHCPKHFHSA-N	498.027	2.380	0	40	JEAB	
COc1ccc(CCC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1	20892870	STUVIJBHZYSCGG-UHFFFAOYSA-N	496.969	2.484	0	40	JEAB	
COc1ccc(Br)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	25650215	ONXJIPFOGDJNQW-UHFFFAOYSA-N	475.386	2.153	0	40	JEAB	
CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)CC1	32666631	WWEJWGMYZKLHMC-SFHVURJKSA-N	459.568	2.221	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1	32913149	WLKJXCQPGLUOFK-UHFFFAOYSA-N	494.577	2.127	0	40	JEAB	
CCOc1ccc(NC(=O)Cn2nc3c(N4CCN(c5ccccc5)CC4)nccn3c2=O)cc1	49400069	DFUHZQWUILHQFI-UHFFFAOYSA-N	473.537	2.255	0	40	JEAB	
CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)Cc1nn(C)c(=O)c2ccccc12	57730836	SVUAZRRRCDNBRX-GOSISDBHSA-N	473.533	2.303	0	40	JEAB	
CNC(=O)c1ccc(C)c(NC(=O)C2=C(c3ccccc3)N3CCS(=O)(=O)N=C3S2)c1	58161388	YQSFBEVKQXOZOL-UHFFFAOYSA-N	456.549	2.410	0	40	JEAB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCN(c3ncccn3)CC2)cc1	58176637	JCBJIEGWNZFJNR-UHFFFAOYSA-N	474.565	2.218	0	40	JEAB	
Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@H]23)cc1	100922577	VNVNZPKZJNINCT-AQMHEWJTSA-N	456.545	2.303	0	40	JEAB	
CCOc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@H]12	101409075	NOPICRHNQQHTLG-RVKKMQEKSA-N	466.471	2.261	0	40	JEAB	
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCSc2ncn[nH]2)CC1	222582336	PGJIMQUMFILCOH-UHFFFAOYSA-N	474.008	2.166	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223225791	KIQIGJHPODNSBJ-IBGZPJMESA-N	493.557	2.264	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223443073	HNTGBNKDCPCJRC-FQEVSTJZSA-N	483.537	2.293	0	40	JEAB	
CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(F)cc1)S(C)(=O)=O	225597844	XUWSJPAGDNTGKA-LBPRGKRZSA-N	462.550	2.126	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC)S(C)(=O)=O	260574303	RSIDYLHNRVTAHJ-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
CN1C(=O)N/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409192916	GBKLIZBDZBDMRM-YCRREMRBSA-N	481.040	2.040	0	40	JEAB	
CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3nnc4ccccc43)CCO2)C1=O	643557370	SGSPGZWNFUSTBT-SANMLTNESA-N	477.565	2.293	0	40	JEAB	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NC[C@H]1CCCO1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O	1547208760	AIQKLXATIRCFMG-CQYUJYKXSA-N	476.577	2.267	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	1328938	KMOUVLZOJLLOTQ-UHFFFAOYSA-N	473.551	2.291	0	40	JEAB	
COc1ccc(-c2nnn(C3CCN([C@H]4CC(=O)N(c5ccc(F)cc5)C4=O)CC3)n2)cc1OC	8694555	BDIGNPWMOJHVEF-IBGZPJMESA-N	480.500	2.465	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)C2=CC(c3ccc(C)cc3)=NS(=O)(=O)N2C)CC1	9252053	UUURGKPKFXLJCK-UHFFFAOYSA-N	454.552	2.216	0	40	JEAB	
C[C@@H]1CCC[C@H](NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1C	9613409	ZNAFENUFCKFGAQ-DAUIRSDOSA-N	464.584	2.205	0	40	JEAB	
COc1ccc(C(=O)N[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C(C)C)cc1	9912476	ICTJWCNYTJCQEA-NRFANRHFSA-N	477.558	2.122	0	40	JEAB	
O=C(CSc1nnnn1-c1cccc(F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9951627	QMIGCTWYGWFISX-UHFFFAOYSA-N	462.532	2.317	0	40	JEAB	
COc1cc(OC)c(C2=CCN([C@@H](C)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)c(OC)c1	11065527	WNFPAOZUTJHVBO-HNNXBMFYSA-N	475.567	2.476	0	40	JEAB	
CC1CCN(C2(CNS(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)CCCCC2)CC1	11998508	TWLWZJSQDOPLOJ-UHFFFAOYSA-N	483.656	2.466	0	40	JEAB	
Cc1ccc(CNC(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1	12767934	XTQJBXPGNXJVMY-UHFFFAOYSA-N	472.611	2.451	0	40	JEAB	
O=C(NC[C@H](c1ccccc1)N1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	12931701	XHHZMIWTOGRAPW-HSZRJFAPSA-N	475.586	2.416	0	40	JEAB	
C[C@@H](OC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12983249	WHQGAWFDYOGVRU-MRXNPFEDSA-N	481.530	2.301	0	40	JEAB	
CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)CC1	13075587	IVCRMBNIQLWFEC-ROUUACIJSA-N	489.594	2.250	0	40	JEAB	
COc1cccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C(=O)c3ccco3)CC2)c1OC	13504542	VWGOSEUJFZTNSL-LAUBAEHRSA-N	482.541	2.010	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1	14170907	AZWDBOYPYQNLTI-DUXKGJEZSA-N	472.611	2.428	0	40	JEAB	
CCN(C(=O)[C@@H](C)OC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)[C@H]1CCS(=O)(=O)C1	14237335	BZFXRWQZGWNPFT-APWZRJJASA-N	498.557	2.064	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O[C@H](C)C(=O)N1c2ccccc2NC(=O)C1(C)C	14242119	WRBMROQTMBCMEA-ZIAGYGMSSA-N	477.514	2.188	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)CC2)c1	15722267	ZIPBAGXZJQSDKS-UHFFFAOYSA-N	466.563	2.106	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)C1	19925898	NESLDGGGZOJLOV-IYBDPMFKSA-N	451.618	2.378	0	40	JEAB	
Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)c1	35380009	YTKNOWLNQXIVIR-UHFFFAOYSA-N	470.595	2.176	0	40	JEAB	
CCOCCn1c(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952925	BHNIOSVHHIABND-UHFFFAOYSA-N	481.384	2.089	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)c2ccccc2O1	222760206	ZANMVEBXWFTMAT-OAQYLSRUSA-N	476.551	2.275	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223388496	NCFBQSBRGSNTON-NRFANRHFSA-N	477.583	2.023	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224065681	IHZLZUAEAUXOMI-IBGZPJMESA-N	475.611	2.447	0	40	JEAB	
O=S(=O)(Cc1ccc(F)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1	224388158	MTBDEGNKWWXZQS-UHFFFAOYSA-N	456.561	2.499	0	40	JEAB	
CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCCN3CCCC3=O)c2)C1	257306390	SUCRAPDBPZPTPS-VWLOTQADSA-N	450.539	2.003	0	40	JEAB	
COc1ccccc1[C@@H]1CN(Cc2ccnc(N3CCOCC3)n2)C[C@]12CCCCC(=O)N2	257317187	VISGUHTZZVABBT-SQJMNOBHSA-N	451.571	2.350	0	40	JEAB	
CC(=O)N1CCCN(C)CCN(C(=O)CCCn2c(C)cc(C)nc2=O)Cc2ccccc21	643554046	JLJOPLXKKMMGSY-UHFFFAOYSA-N	453.587	2.358	0	40	JEAB	
O=C(O)c1cccc(N2C(=O)C[C@H](N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)C2=O)c1	643814782	BNYXWLSKHGXBMK-DHMAKMBKSA-N	465.550	2.377	0	40	JEAB	
COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc3c(cc2Cl)OCO3)cc1	678344	REQBLPSEXRHOEU-UHFFFAOYSA-N	498.879	2.443	0	40	JEAB	
CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)CC(C)(C)CC(=O)O)CO[C@H]34)n2)cc1	8636540	WTVRZTJAKXZVPA-BZRIBIQUSA-N	483.569	2.164	0	40	JEAB	biogenic,in-vitro
C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N3CCCCCC3)c1)CS2	8694030	WURBKQGAFSESKZ-AVRDEDQJSA-N	495.623	2.187	0	40	JEAB	
COc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)n2C)cc1	9126463	ATSJUPAPKPYZJY-ZDUSSCGKSA-N	477.568	2.169	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cc(Cl)cc4c3OCOC4)c2)CC1	9588839	DCKCZOUXWPSGRW-UHFFFAOYSA-N	494.953	2.416	0	40	JEAB	
Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)C[C@H](C)c3ccccc3)CC2)c1C(=O)O	9723133	FEGDGGITAARNFN-ZDUSSCGKSA-N	480.564	2.480	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)CC1	9956265	QJHNRSRLMBUKPY-UHFFFAOYSA-N	459.612	2.486	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)CN3CCC(C(=O)N4CCCCC4)CC3)CC2)c(F)c1	10054111	JZZPYIGRYGPQIY-UHFFFAOYSA-N	458.578	2.401	0	40	JEAB	
CC(C)c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1	12870338	VLBOWGIZBOXCCY-UHFFFAOYSA-N	460.600	2.307	0	40	JEAB	
CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1ccc(C)c(S(=O)(=O)NC)c1	12903132	UDOBTXIIGNREQD-UHFFFAOYSA-N	494.643	2.148	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	13010213	RMQQWVNASMNKCI-UHFFFAOYSA-N	496.545	2.446	0	40	JEAB	
O=C(CN(Cc1ccc(Cl)cc1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1	13150965	BXXAPPXZVRZCGH-LJQANCHMSA-N	497.976	2.081	0	40	JEAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(CCCO)Cc1cc2cc(OCC)ccc2[nH]c1=O	13500586	OXEISIASOYQEOH-JOCHJYFZSA-N	486.573	2.058	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2nc3c(F)cccc3s2)CC1	15882417	HGJOVRYCOBFGSD-UHFFFAOYSA-N	490.582	2.419	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O[C@@H](C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	16794316	SENJQPCQFSBDAI-JDFRZJQESA-N	493.409	2.325	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc(C(=O)OC)c1	19868908	LLXYYYQSBHQOCU-ZDUSSCGKSA-N	466.537	2.361	0	40	JEAB	
CCOC(=O)N1CCN([C@H](c2cccc(OC)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1	22697597	LQEQXZDIEXGWRN-JOCHJYFZSA-N	459.543	2.381	0	40	JEAB	
CC(C)n1ncc2c(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc(-c3ccccc3)nc21	23046316	BVZHOXAJBCCPPW-QGZVFWFLSA-N	470.551	2.482	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCc1ccccc1CN1CCOCC1)C2=O	23701260	HCNRQAHNOZHUHS-IQGLISFBSA-N	456.587	2.272	0	40	JEAB	
O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NC1CCN(C(=O)c2ccoc2)CC1	24467047	JIRJBKOKBQCVFD-UHFFFAOYSA-N	451.570	2.089	0	40	JEAB	
CCOc1ccccc1-n1nnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1	24573226	OCGZAWUJNJYQBO-UHFFFAOYSA-N	480.594	2.432	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1C(=O)NC(C)C	26112223	AZZGXUKIDVNMEP-UHFFFAOYSA-N	458.540	2.432	0	40	JEAB	
COCCN(CCOC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O	30884104	OOBNKUFXMFNWTI-YWHDMBOESA-N	490.645	2.156	0	40	JEAB	biogenic,in-vitro
CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1	34863310	ZPJURDVFCLRPCZ-QGZVFWFLSA-N	473.551	2.009	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)N1C[C@H](C)C[C@@H](C)C1	195530318	UOMZXMPQPUGJBC-HQONHFRSSA-N	457.980	2.265	0	40	JEAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)c1	222792215	HMHLDHQHOKLBRB-UHFFFAOYSA-N	483.612	2.260	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224997959	HFDLJTUMOYYCFV-INIZCTEOSA-N	461.540	2.088	0	40	JEAB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245230694	WWVDXHFEDMVXFQ-UPUUWEMXSA-N	498.557	2.278	0	40	JEAB	
Cc1cc(N2CC[C@](O)(CN(C)C(=O)C3(Cc4cccc(F)c4)CCN(C)CC3)C2)ncn1	257271143	MXAOTCSJPDDUNG-VWLOTQADSA-N	455.578	2.278	0	40	JEAB	
COc1ccc(C2(C(=O)N3C[C@@H]4OCC(=O)N(CCc5ccccc5)[C@H]4C3)CCOCC2)cc1	257311928	ULQVLSTYQKJASO-ZEQRLZLVSA-N	464.562	2.424	0	40	JEAB	
CN(C[C@]1(O)CCN(c2ccnc3cccnc23)C1)C(=O)c1ccc(OCCN2CCCC2=O)cc1	257313607	UTIGWPBUTGINEI-HHHXNRCGSA-N	489.576	2.344	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(F)ccc3OC)C2)c2ccccc2O1	260746204	QQRQDRMWSRIBJQ-YWZLYKJASA-N	492.525	2.202	0	40	JEAB	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCOCC1	408618809	GWMKYLQGMZAFBJ-UHFFFAOYSA-N	466.003	2.369	0	40	JEAB	
CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NC[C@@H](O)CO)ccc21	643574324	PLGORCOVUHFUFS-XMMPIXPASA-N	468.598	2.484	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1	928121	BALJEHYKSUBENG-UHFFFAOYSA-N	454.531	2.421	0	40	JEAB	
O=C(Nc1ccc(C2=NCCN2)c(O)c1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)c(O)c2)cc1	1707934	PSFVURWAMKWKIO-UHFFFAOYSA-N	484.516	2.302	0	40	JEAB	
COc1cccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1	4038891	GZSKHUTUODKPJH-LJQANCHMSA-N	461.522	2.051	0	40	JEAB	
CCOc1cc(C(=O)N[C@H](C)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc(OCC)c1OCC	8996596	ARBJPSDXDQNAFE-QGZVFWFLSA-N	499.612	2.388	0	40	JEAB	
CCN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cc2)CC1	9338636	SJWHHTSXZQYINW-NRFANRHFSA-N	467.595	2.381	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1	9509731	HBJARKSDLDBOLU-UHFFFAOYSA-N	457.599	2.038	0	40	JEAB	
O=c1[nH]n(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)c(=O)c2ccccc12	9561386	PVTLFLOVAFKGFH-UHFFFAOYSA-N	462.531	2.190	0	40	JEAB	
CCCCN(C(=O)COC(=O)c1c(-c2ccccc2)noc1C)c1c(N)n(CCC)c(=O)[nH]c1=O	9588313	PPHRAZUWTDQZBO-UHFFFAOYSA-N	483.525	2.482	0	40	JEAB	
O=C(NC1CC1)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	9618682	OCQUASMTHXIKOL-UHFFFAOYSA-N	485.562	2.389	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCCOc3ccccc3)CC2=O)cc1	9645489	LYJSNYTUMBVJFS-GOSISDBHSA-N	459.568	2.265	0	40	JEAB	
NC(=O)N[C@@H](CC(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1	11156359	YYOUQBZFTKJALJ-IBGZPJMESA-N	464.975	2.409	0	40	JEAB	
CC[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C(=O)Nc1cc(C)on1	12558469	DSFPIYDKYYMCPT-GOSISDBHSA-N	464.544	2.408	0	40	JEAB	
CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc(CCNS(C)(=O)=O)s1	14198829	JRZIRZGYZYXYPA-UHFFFAOYSA-N	484.621	2.060	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCCC1	15270461	XRFQRJAHYZRYQC-UHFFFAOYSA-N	467.569	2.160	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)ncnc32)cc1	15884198	WAGGPYKUUPEIIA-UHFFFAOYSA-N	483.529	2.259	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1	17974913	FXAUDDZMXFEMFS-UHFFFAOYSA-N	496.973	2.073	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)cc1	19484920	VPHGSEIEJVOXIU-UHFFFAOYSA-N	497.577	2.288	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@@H]1c1ccc(OC)c(OC)c1	19817845	AREKPBUJTRAHPR-FCHUYYIVSA-N	484.528	2.371	0	40	JEAB	
CC(C)c1ccc(CCNC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1	21582404	XZRIEEBTMWKODE-DEOSSOPVSA-N	451.567	2.453	0	40	JEAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)N1CCc2ccccc2C1	22250286	SEJPEBGUIYZCFE-UHFFFAOYSA-N	450.944	2.325	0	40	JEAB	
CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)CN1CCN(CC(=O)N2CCCCC2)CC1	22849455	AASQJKKJIVBMNF-JOCHJYFZSA-N	485.673	2.499	0	40	JEAB	
COc1ccc(-c2csc(NC(=O)CN3CCN(CC(=O)N4CCCCC4)CC3)n2)cc1OC	22929973	SIKWHHFBRGTKNI-UHFFFAOYSA-N	487.626	2.396	0	40	JEAB	
COc1cc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)cc(OC)c1OC	23558897	UXCQIPZUSPMMJY-SFHVURJKSA-N	488.537	2.466	0	40	JEAB	
O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	33028241	ZIWSJCVYNXDVIF-UYAOXDASSA-N	453.520	2.000	0	40	JEAB	
COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1	35844211	BJGZBCSEBGEVFN-AWEZNQCLSA-N	454.483	2.341	0	40	JEAB	
CCN1CCN(c2ccc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)c2)CC1	36396748	SJRCWKXJKQPBRD-UHFFFAOYSA-N	499.681	2.390	0	40	JEAB	
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	40498198	WVSVAJGDZIWYBX-UKLZTFDJSA-N	460.523	2.406	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1cccc(Br)c1	67286166	QSEVRXYJUCZOBK-SFHVURJKSA-N	480.359	2.459	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222378099	YTHRANUPCHMUSZ-KRWDZBQOSA-N	459.568	2.127	0	40	JEAB	
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NCCOC	225772240	UPYNGEIVITXELM-FQEVSTJZSA-N	463.556	2.255	0	40	JEAB	
CCn1nc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1C	257311198	UIIXHTHBMUDFNE-CVDCTZTESA-N	471.577	2.424	0	40	JEAB	
CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NC)S(C)(=O)=O	260854030	DXSCWBISYYYOHP-QGZVFWFLSA-N	461.584	2.187	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260856063	JJADVRDAVFGATE-HXUWFJFHSA-N	491.610	2.413	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	408672450	ZEKKVINROIHZFD-LRGYGIHKSA-N	456.495	2.156	0	40	JEAB	
COc1ccc(-c2nnc(CN(C)C(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)o2)cc1OC	408714422	QJHBIPWKHNOQSS-HOTGVXAUSA-N	456.499	2.278	0	40	JEAB	
COC(=O)COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl	409220770	FLWSLSPSKRYEGZ-UHFFFAOYSA-N	482.942	2.127	0	40	JEAB	
COc1ccc(CC(=O)N[C@H]2CO[C@@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2O)cc1	514289670	YBFOZRPIUPFCCY-WPFOTENUSA-N	493.526	2.323	0	40	JEAB	biogenic,in-vitro
CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)Nc1ccc(Br)cc12	850169	SPKWURVTNBQCAB-IBGZPJMESA-N	451.273	2.240	0	40	JEAB	
O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1CN1C(=O)c2ccccc2S1(=O)=O	1588708	XRYHFZYUWAHOSB-UHFFFAOYSA-N	468.512	2.376	0	40	JEAB	
O=C(CSc1nncs1)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O	3408304	FYDADPCEJXDCSP-AWNIVKPZSA-N	450.523	2.212	0	40	JEAB	
O=C1CSc2nc3c(I)cc(I)cc3c(=O)n21	5496174	WTISTAYLJUZMSX-UHFFFAOYSA-N	470.029	2.352	0	40	JEAB	
CC(C)CCn1cnc2c1c(=O)n(CC(=O)NCC(F)(F)F)c(=O)n2Cc1ccccc1	9612547	LNADKSOCOVXMOW-UHFFFAOYSA-N	451.449	2.133	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2ccco2)c1	9749574	RAIBBUNUMNDIDX-IBGZPJMESA-N	461.584	2.305	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cccc(I)c2)CC1	10662920	JVQYACRPKCCLQU-UHFFFAOYSA-N	475.308	2.043	0	40	JEAB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)O[C@H](C(=O)N1CCOCC1)c1ccccc1	11599524	JTIFOISNWVDGAH-SFHVURJKSA-N	477.443	2.446	0	40	JEAB	
COc1ccc(NC(=O)c2cnc(SCC(=O)NCCc3ccccc3)n(C)c2=O)cc1	12236899	WACMDSZMDYRXEE-UHFFFAOYSA-N	452.536	2.492	0	40	JEAB	
CC(=O)N(c1nc(/C=C/C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cs1)c1ccccc1F	12819849	SFDDURQEIIIOPH-IPLHWJFFSA-N	492.598	2.311	0	40	JEAB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1	12859197	CMBXFSHNLCONEG-PMACEKPBSA-N	473.570	2.437	0	40	JEAB	biogenic
O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c2ccc(F)cc2N1	12897352	ALPUEVMDDJZJGP-CQSZACIVSA-N	453.442	2.063	0	40	JEAB	
CN(C[C@H]1COc2ccccc2O1)C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	12993061	HILQDGMIFUOIST-IBGZPJMESA-N	467.522	2.364	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc(-c2cccs2)n[nH]1	13114476	MFPAXVDHTNQVRB-UHFFFAOYSA-N	495.608	2.294	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccc(Cl)cc2)cc1	13375886	QTYYFOFTCVVIPB-PMACEKPBSA-N	471.000	2.070	0	40	JEAB	
CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C1=O	13691006	MEOVQXODSFYRHJ-UHFFFAOYSA-N	481.571	2.039	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccc(N4CCOCC4)nc3)CC2)c(C)c1	14202315	LFQMIVMJZXFWEV-UHFFFAOYSA-N	459.572	2.073	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1C	15488881	USPLZRMEAZDERF-CQSZACIVSA-N	469.510	2.274	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1C	15979406	QAKSDSGVPJUIIO-UHFFFAOYSA-N	465.528	2.162	0	40	JEAB	
COc1ccc([C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)noc3C)C2)c2nccn2C)cc1	22750353	PTVCQSXFSIZUAZ-ICSRJNTNSA-N	487.582	2.340	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1	24528288	SERSNDAFJVTGQX-UHFFFAOYSA-N	473.571	2.231	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)c3cc(Br)ccc3o2)cc1	27794613	JAXVSXKVIXBRAW-UHFFFAOYSA-N	451.298	2.175	0	40	JEAB	
Cn1cc([C@H](C(=O)O)N2CCN(c3ncc(Br)cn3)CC2)c2cc(C(=O)O)ccc21	36360093	TWQHQHHNNKPQHB-QGZVFWFLSA-N	474.315	2.377	0	40	JEAB	
C[C@@H]1CCCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)C1	67337501	HTZQXIOMEAJYPP-MRXNPFEDSA-N	466.007	2.457	0	40	JEAB	
C[C@@H]1[C@@H](NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)CCC[C@H]1C	107442820	ZNAFENUFCKFGAQ-BUUJPWILSA-N	464.584	2.205	0	40	JEAB	
COC(=O)c1ccc(OC)c(NC(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	223134113	BSDJHSFZOMJLGA-UHFFFAOYSA-N	492.550	2.083	0	40	JEAB	
COc1cccc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2C(N)=O)c1OCc1ccccn1	257283308	OXTCXTWTRXJABA-JOCHJYFZSA-N	460.534	2.481	0	40	JEAB	
C=C(C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)C(C)(C)O	257371708	XTSYLJLNVWBIFH-CEPCOPNSSA-N	492.653	2.020	0	40	JEAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)C2CCCCC2)cc1OC	408618296	FXUIYUYHUPRYLN-UHFFFAOYSA-N	464.588	2.430	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccccc2)cc1	408636853	UYOFUCJNLBUOON-UHFFFAOYSA-N	475.611	2.115	0	40	JEAB	
COc1ccc(CC(=O)N2CCC3(CCCCn4cc(nn4)COCCNC3=O)CC2)cc1C	643563916	ISUINKNTROUFOL-UHFFFAOYSA-N	469.586	2.263	0	40	JEAB	
O=C(Nc1ccc(F)cc1F)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2	2332243187	QBDHGVCRBMWNEU-HNNXBMFYSA-N	462.478	2.415	0	40	JEAB	
CN(C)c1nc(N(C)C)nc(N(C#N)[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1	2257070	QNIVBMUGUWCVTK-CYBMUJFWSA-N	457.753	2.417	0	40	JEAB	
O=C(CSc1ccccn1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	8720662	NNQTUUICLVXXDS-UHFFFAOYSA-N	462.597	2.434	0	40	JEAB	
CCn1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(=O)c2ccc(C)nc21	8882778	ZQPVQNDQBSMPKY-UHFFFAOYSA-N	454.552	2.013	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	8901631	IJVCPAWCVFUTSY-UHFFFAOYSA-N	458.569	2.486	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)c1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1	9315031	BCGQACAHOHFSBJ-KRWDZBQOSA-N	489.532	2.077	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCCC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)n(C)c1=O	9670580	PVTFVPUDXASXQC-HNNXBMFYSA-N	482.566	2.036	0	40	JEAB	
CC[C@@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9833731	SJJHJPKLIXLVHQ-RBUKOAKNSA-N	493.607	2.146	0	40	JEAB	
O=C(CN1CCN(C(=O)CSc2nnc(NC3CC3)s2)CC1)Nc1cccc(F)c1	12763434	BTOJUQPUTFRYDL-UHFFFAOYSA-N	450.565	2.127	0	40	JEAB	
COCCCN(C(=O)Cc1ccc(Br)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	12771610	DWQQDQUCGVLURV-UHFFFAOYSA-N	467.364	2.150	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)c1ccccc1	12811065	WFUYKJCUBDOJHT-LPHOPBHVSA-N	474.535	2.206	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)NC(=O)N[C@H]1CC	13056299	BRELVJNFTCAQER-IBGZPJMESA-N	492.642	2.199	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCC(C)(C)N1CCOCC1	13117344	OIJFQXBYSIEOJU-UHFFFAOYSA-N	473.595	2.287	0	40	JEAB	
COCCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1nc2ccccc2c(=O)[nH]1	13127091	SZFPNRWEOPEYLA-UHFFFAOYSA-N	467.917	2.244	0	40	JEAB	
CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1	13498658	ICVLWVLRTVCBHR-REWPJTCUSA-N	498.584	2.465	0	40	JEAB	
O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1	17190237	HSUBTKOJGHZFQD-UHFFFAOYSA-N	473.508	2.094	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1OC	20809817	HNIZYHIULOHQID-IAGOWNOFSA-N	479.574	2.415	0	40	JEAB	
CCn1c(=O)c(=O)n(CC(=O)c2cc(C)n(C(C)C)c2C)c2cc(S(=O)(=O)N(C)C)ccc21	22340683	SKAZNQJOEWDPEV-UHFFFAOYSA-N	474.583	2.316	0	40	JEAB	
CCOC(=O)N1CCN([C@@H](c2cccc(OC)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1	22697595	LQEQXZDIEXGWRN-QFIPXVFZSA-N	459.543	2.381	0	40	JEAB	
COc1cc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCC3)cc(OC)c1	22909052	USBXQEPRFOBJEQ-UHFFFAOYSA-N	488.610	2.202	0	40	JEAB	
C[C@@H](c1ccccc1)N1C[C@H](C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1=O	23701388	GIVKXOGRKBSNBM-PKOBYXMFSA-N	465.579	2.010	0	40	JEAB	
C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	32927452	QUWFWBKZYXCNGP-HNNXBMFYSA-N	469.523	2.135	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(OC)cc2)c(=O)n1CC(=O)Nc1cc(C)ccc1C	33385512	PZRWUMKISMLLLX-GMUZKGLKSA-N	466.559	2.346	0	40	JEAB	
O=C(NCCS(=O)(=O)N1CCN(c2ncccn2)CC1)NC(c1ccccc1)c1ccccc1	36709108	XAUSOJBBKNNXJL-UHFFFAOYSA-N	480.594	2.017	0	40	JEAB	
O=C(COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCS(=O)(=O)C1	62625754	DZUCUTUTQRYBRB-GFCCVEGCSA-N	493.390	2.476	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@H]4[C@H]3C2=O)c1	79487191	LDXNJBAAYBUWAT-FCEWJHQRSA-N	468.487	2.190	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223451060	GGCSSWXYKQXPCL-FQEVSTJZSA-N	494.589	2.001	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224160628	QMEBBGUYWMWDJD-LJQANCHMSA-N	457.552	2.083	0	40	JEAB	
CC(C)c1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)S(C)(=O)=O)cc1	224208356	VMADCVZKVZAHEI-UHFFFAOYSA-N	497.639	2.022	0	40	JEAB	
CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224617463	QARBSHLHOPWEKI-QFIPXVFZSA-N	474.627	2.285	0	40	JEAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225058393	PLKJFHGSQKFZAM-SFHVURJKSA-N	489.594	2.167	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	226020940	SAYIJGPGMWNHBG-KRWDZBQOSA-N	483.340	2.037	0	40	JEAB	
COc1ccc(C)cc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1	408624550	SUEGAVRYVHENMF-UHFFFAOYSA-N	475.611	2.346	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC	409115761	HCMNMUUGRSJFGP-UHFFFAOYSA-N	467.975	2.293	0	40	JEAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)CC[C@H]2CCCO2)CCO1)N1CCOCC1	585286340	ZBAFEWZVHYDHSW-HYBUGGRVSA-N	464.534	2.010	0	40	JEAB	
COC(=O)COc1ccccc1[C@@H](CC(=O)OC)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O	604419356	XMAFMAOHJWWZNU-GOSISDBHSA-N	469.494	2.075	0	40	JEAB	
COc1cccc(/C=c2\sc3n(c2=O)CN(c2ccc(I)cc2)CN=3)c1	2321342	ISQYQGNPWYXSSO-YVLHZVERSA-N	477.327	2.407	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O	3232760	MPAVWJIYQHMBAI-UHFFFAOYSA-N	476.411	2.468	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1	4144178	SFXUOPIDEFUENC-QGZVFWFLSA-N	488.562	2.373	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)c1	8691241	UVYVBTKQOCIMIW-UHFFFAOYSA-N	461.423	2.081	0	40	JEAB	
O=C1NC(=O)[C@@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@@H]32)C(=O)N1C1CCCCC1	9266824	YTPAOGPHPBFITJ-CJAUYULYSA-N	463.538	2.397	0	40	JEAB	
COc1ccc(CCNC(=O)Cn2cnc3c(nnn3-c3cccc(Cl)c3)c2=O)cc1OC	9412797	ZGBUWFRRNMRZKH-UHFFFAOYSA-N	468.901	2.007	0	40	JEAB	
CN(C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)[C@H]1CCS(=O)(=O)C1	9491125	QXXGOAVXLDVUSM-LURJTMIESA-N	450.127	2.498	0	40	JEAB	
COc1ccc(-c2nnn(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)cc1OC	9501419	LUOVGMXELHRINK-KRWDZBQOSA-N	451.483	2.492	0	40	JEAB	
Cn1c(=O)c2c(nc3n2CC(c2ccc(Cl)cc2)=NN3CC(=O)OCc2ccccc2)n(C)c1=O	9707499	BBLBUKKXVXKWLZ-UHFFFAOYSA-N	492.923	2.055	0	40	JEAB	
COc1cc(NC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc(OC)c1OC	9874124	YWFGPDAZOWBFKS-HXUWFJFHSA-N	457.483	2.229	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2cc(OC)ccc2OC)n2nnnc2N1	10231897	VVNMZPOZHDCRNG-LJQANCHMSA-N	451.439	2.024	0	40	JEAB	
COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cnccn4)CC3)cc2)cc1	11964148	UXIUIXMVHHJZKS-UHFFFAOYSA-N	483.550	2.014	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1	12608623	LLZSJXWNYMFACK-UHFFFAOYSA-N	489.550	2.485	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C[C@]34C=C[C@H]2O4)cc1	12897310	CRIJIRYAPRCOGQ-ICLZECGLSA-N	461.518	2.299	0	40	JEAB	biogenic
CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCCCC1	12930951	ICBASCMFZVILRE-UHFFFAOYSA-N	480.583	2.193	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3Cl)CC1)C2=O	13062149	OXPFPBFWRYUZBG-UHFFFAOYSA-N	454.980	2.105	0	40	JEAB	
CCn1c(O)c(C(=O)NNS(=O)(=O)c2ccc(Br)cc2)c(=O)c2ccccc21	13108316	FPKNIAQCRKYHEE-UHFFFAOYSA-N	466.313	2.113	0	40	JEAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1	13164974	GQQGNTNLCQRSJA-UHFFFAOYSA-N	452.492	2.267	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(NC(C)=O)cc1	15268532	KGYSNCPKXBZZNC-GOSISDBHSA-N	479.580	2.455	0	40	JEAB	
O=C(NCCN1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)NCc1ccc(Cl)cc1	19831500	BRBNZMVERWQBJJ-UHFFFAOYSA-N	463.365	2.184	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)CNC(=O)c2ccccc2Br)N2CCOCC2)cc1	24681998	YCRMCWWLYBEKRB-HXUWFJFHSA-N	476.371	2.377	0	40	JEAB	
O=C(CCN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccnn1C1CCCC1	28878763	OJHRUHFVJSUZGN-NRFANRHFSA-N	453.543	2.311	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3cccc(F)c3)C(=O)[C@H]24)no1	35290051	JFMFMEOCQHOOTO-QFFCLMPBSA-N	468.485	2.331	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCN(C(=O)C2CC2)CC1	35307808	ZAYLRUGGZDPKIZ-UHFFFAOYSA-N	492.642	2.141	0	40	JEAB	
O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCN(c2ccc(F)cc2)CC1	40478006	RVVQFRYYXMVZNI-UHFFFAOYSA-N	481.919	2.178	0	40	JEAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)COc2ccccc2C)c1	57313146	BLULMOQEQORNDK-UHFFFAOYSA-N	456.568	2.425	0	40	JEAB	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)c2c(C)noc2C(C)C)CC1	58138924	WHKHYLBQDYKROJ-UHFFFAOYSA-N	453.517	2.250	0	40	JEAB	
Cc1nc2c3ccc(Br)cc3nn2c(C)c1CC(=O)N[C@@H]1CCS(=O)(=O)C1	95476338	ISEGMVXNSMWDSS-CYBMUJFWSA-N	451.346	2.108	0	40	JEAB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(OC)ccc21	100877769	FBRITDUNRICCHJ-DQRAZIAOSA-N	477.564	2.266	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@H]43)n2)c(OC)c1	101271002	GUXGBPUKLIJWBU-MSOLQXFVSA-N	452.402	2.386	0	40	JEAB	
COC(=O)CSc1nnc(NS(=O)(=O)c2ccc(OC)c(Br)c2)s1	223373025	CEXRSWDXSTVLBX-UHFFFAOYSA-N	454.349	2.375	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223539756	NNLGJUDNOMALFA-QGZVFWFLSA-N	457.552	2.165	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224129259	TUCXRXFXZMJNRC-LJQANCHMSA-N	457.552	2.165	0	40	JEAB	
CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)s1	224857034	IVTRBFFNQASILJ-UHFFFAOYSA-N	460.541	2.258	0	40	JEAB	
CC(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)s2)C[C@]12Cc1ccccc1C(=O)N2	248025701	WBVAVLFINDQZPH-MGPUTAFESA-N	468.000	2.272	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3cc(C)[nH]n3)CCOc3ccccc3C(=O)N(CC1)CC2	643574358	RSRVITLEHLZKGG-UHFFFAOYSA-N	467.570	2.392	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2F)n(C)c1=O	1422094	HOWNGNDYJXIRJT-UHFFFAOYSA-N	453.499	2.352	0	40	JEAB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3n[nH]c(=O)c4ccccc34)C2=O)cc1	2626520	XQTKBDYFTSVBBB-SFQUDFHCSA-N	450.476	2.398	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)cc1	3353155	PCPWCVDIUXFKCA-UHFFFAOYSA-N	489.366	2.356	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc(COc3ccccc3Cl)o2)c(=O)n(C)c1=O	8706994	VRMCVIQVDYRXRT-UHFFFAOYSA-N	479.946	2.376	0	40	JEAB	
CCCn1c(CCC(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)nc2cc(S(N)(=O)=O)ccc21	8719948	DSGIMZRYSSBIMI-INIZCTEOSA-N	481.582	2.484	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)N1c3ccccc3C[C@@H]1C)c(=O)n2Cc1ccccc1	9128482	LCWPBFWZSAFGFQ-SFHVURJKSA-N	473.533	2.032	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)sc(C(=O)N(C)C)c1C	9509348	AHNAMZJPMPNAMA-UHFFFAOYSA-N	478.571	2.470	0	40	JEAB	
NC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1	9519723	WMXKVTYIPYIECQ-UHFFFAOYSA-N	482.562	2.165	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	9539467	KQJOVTPWQQBQCJ-UHFFFAOYSA-N	484.500	2.291	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCC(=O)NCc1ccco1	9662160	NMOHNQRPEAHURS-UHFFFAOYSA-N	450.513	2.326	0	40	JEAB	
Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1C	9699418	JHUJKLCQLDLKEA-UHFFFAOYSA-N	479.566	2.226	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2cccnc2)c(C)c1	9715286	ZNNDLZUPGIRGGI-NRFANRHFSA-N	472.611	2.373	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	11582438	OALRXEPHYVSNSI-YMFQVDJJSA-N	480.542	2.434	0	40	JEAB	
O=C(CN1CSCC1=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	12560988	HBVWDWFJYBOQHE-UHFFFAOYSA-N	463.537	2.120	0	40	JEAB	
O=C(NCc1cccs1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@@H](C(=O)NC2CCCCC2)N(C2CC2)C(=O)[C@H]13	12642702	IMZNZOVDLMPSLS-OCWLBIEKSA-N	455.580	2.126	0	40	JEAB	
C[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)N1CCN(Cc2ccccc2)CC1	12951120	RHSFZJXALDGPAM-IBGZPJMESA-N	463.534	2.339	0	40	JEAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)ccc1OC	13679437	WEDUEOMPLUVNKD-UHFFFAOYSA-N	469.585	2.276	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NC[C@H]3COc4ccccc4O3)CC2=O)cc1	14202192	DIXBAAISAHAIFG-HKUYNNGSSA-N	487.578	2.026	0	40	JEAB	
O=C(O)CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16033975	HBQQTZVYHRMYEF-NZQNYPKQSA-N	471.872	2.265	0	40	JEAB	
CN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCN1CCOCC1	16742182	GOPKTSPPKLOFTC-SANMLTNESA-N	459.502	2.191	0	40	JEAB	
COc1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1S(=O)(=O)NC(C)C	18047276	QBGJLYYRRPKPRR-FQEVSTJZSA-N	479.574	2.324	0	40	JEAB	
COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCC(=O)Nc2ccccc2Br)c1C	18535976	OTAXTAPWBVVRCP-UHFFFAOYSA-N	466.288	2.092	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)N(CCN3CCOCC3)c3nc4ccccc4n32)cc1	19817470	NDANOOUABLZLPS-QFIPXVFZSA-N	476.537	2.243	0	40	JEAB	
COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)NC(C)C	20033177	HNTNPOJKJVBSID-UHFFFAOYSA-N	495.623	2.096	0	40	JEAB	
CCCCCCc1nc(S[C@@H](C)C(=O)NC(=O)NC2CC2)c2c(=O)n(C)c(=O)n(CCC)c2n1	21976139	MSVOUOKHNNGPKL-AWEZNQCLSA-N	490.630	2.492	0	40	JEAB	
CC(=O)c1ccc(NC(=O)CSc2nc(=O)n(CCN3CCOCC3)c3c2CCCC3)cc1	22909129	IMQCAIDDBVYXCV-UHFFFAOYSA-N	470.595	2.388	0	40	JEAB	
Cn1ncc2c(N3CCN(CCS(=O)(=O)c4cc(Cl)ccc4Cl)CC3)ncnc21	23631501	ZDXLQNLPJBTEFL-UHFFFAOYSA-N	455.371	2.266	0	40	JEAB	
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O	23865015	HQBLXGPWLVHFHD-HSZRJFAPSA-N	467.913	2.392	0	40	JEAB	
CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(Cc3nn4c(=O)cc(C)nc4s3)CC2)cc1	25607691	OWDLXNIMDQNDTA-HNNXBMFYSA-N	461.613	2.479	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccccc1	32905092	CIXNXFDRGNWVTJ-PZJWPPBQSA-N	454.552	2.397	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1N1CCCC1	35354821	IXXUKOGSNIUWNF-HSZRJFAPSA-N	450.539	2.210	0	40	JEAB	
Cn1c(=O)c2sccc2n2c(CN3C(=O)N[C@](C)(c4ccc(OC(F)F)cc4)C3=O)nnc12	40114118	SWGKXNLLUTVBNB-HXUWFJFHSA-N	474.449	2.211	0	40	JEAB	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@@H]1C(=O)O	40163248	NZDASSHFKWDBBU-WOCWXWTJSA-N	454.504	2.008	0	40	JEAB	biogenic
CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@@]21O	49604893	CBIBKNBSAQKIMT-PLVHSBKMSA-N	460.571	2.315	0	40	JEAB	biogenic
CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1	57478469	BXYGJLYNDXQWKS-NRFANRHFSA-N	450.543	2.032	0	40	JEAB	
O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCN(C(=O)c2ccco2)CC1	67262438	MJAVLOUKMAAURQ-UHFFFAOYSA-N	463.469	2.270	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccco4)CC3)O2)cc1	96036703	ZDLFSLGCZMTKRS-FQEVSTJZSA-N	450.495	2.331	0	40	JEAB	
O=C(c1cc(F)ccc1F)N1CCN(C(=O)c2nnn3c2CO[C@H](c2ccccc2)C3)CC1	97125549	LMQCUAUMGHGUTM-FQEVSTJZSA-N	453.449	2.426	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223787111	MOEBENAPLKOJDC-MRXNPFEDSA-N	495.573	2.162	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC	224378464	JROYYYPKXWZXOJ-UHFFFAOYSA-N	484.596	2.236	0	40	JEAB	
CCOC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	225214549	BZTZJSRHLNHDFC-UHFFFAOYSA-N	476.551	2.464	0	40	JEAB	
CCc1ccc(N(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	408626597	ZTSZYFSZZIBCKJ-UHFFFAOYSA-N	475.611	2.210	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CNS(=O)(=O)c2ccc(I)cc2)c1	408996924	CACICJCGTARPJF-UHFFFAOYSA-N	476.292	2.225	0	40	JEAB	
CC(=O)N1CCN(Cc2cccc(O)c2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643913251	NGUBTUHEUPGAEA-UBFVSLLYSA-N	466.619	2.006	0	40	JEAB	
COc1ccccc1NC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2	2332243176	PDQHPINCYMNMNZ-INIZCTEOSA-N	456.524	2.145	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1	2277363	KUOJCSPOHCGQSZ-LVSKKATPSA-N	450.516	2.425	0	40	JEAB	
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)CCC(=O)O	3977964	VWQWXZAWFPZJDA-MPLLASRPSA-N	462.539	2.197	0	40	JEAB	
COc1ccccc1C(=O)NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C	8884452	QUYVUGUABMKDGJ-QGZVFWFLSA-N	476.551	2.095	0	40	JEAB	
O=C(CNC(=O)c1cccs1)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	9590739	SKRPKLDRQWFFOM-UHFFFAOYSA-N	450.538	2.079	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1S(=O)(=O)N1CCOCC1	9612783	XFJPDXDKOFHQOI-UHFFFAOYSA-N	454.570	2.442	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(N3CCCCC3)c(NC(=O)[C@@H](C)NC(N)=O)c2)cc1	9631179	NIXYUGBRIDPLEV-OAHLLOKOSA-N	475.571	2.482	0	40	JEAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	9670188	GNEKSVYEOBGBPI-FQEVSTJZSA-N	452.898	2.375	0	40	JEAB	
CC(C)Cn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccco1	12587145	KKLISAQJBVMJLC-UHFFFAOYSA-N	463.585	2.293	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCN(C(=O)c2cccs2)C1	12929233	PEBAYFDSRXFBSD-INIZCTEOSA-N	463.581	2.260	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4cc(F)ccc4F)C3=O)ccc21	13164850	TVDZBWNESAQVRD-QFIPXVFZSA-N	477.489	2.327	0	40	JEAB	
Cc1ccccc1C(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)CC1	14122681	BRBZVVFRXLKDGY-UHFFFAOYSA-N	461.609	2.442	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)c2ccccc2O1	14571453	ZQEAJDYKOKDDOC-LJQANCHMSA-N	460.508	2.061	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	16009835	CGJBTXKHANZNPI-XQNUDUSMSA-N	487.343	2.492	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)O[C@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1	16804245	VHHQQKGKTJLNRX-NRFANRHFSA-N	486.506	2.143	0	40	JEAB	
COC(=O)C1CCN(C(=O)CCc2csc(NS(=O)(=O)c3ccc(OC)cc3)n2)CC1	16848506	VWEVUFMHDLAICX-UHFFFAOYSA-N	467.569	2.297	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Nc1ccccc1Cl	19077248	IPSLKTUGRKONPB-UHFFFAOYSA-N	451.961	2.290	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	20459997	RRGPLODEUXDKSG-UHFFFAOYSA-N	499.611	2.104	0	40	JEAB	
Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3NCCO)cc(=O)oc2c1	22269318	UQFNJCXFVPMKSI-UHFFFAOYSA-N	460.508	2.113	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1	23950428	AMNAUDXGKVVCCR-AOMKIAJQSA-N	485.566	2.219	0	40	JEAB	
Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	29989619	MTDAYLBQLUNVJG-QFIPXVFZSA-N	493.589	2.487	0	40	JEAB	
COC(=O)[C@H](CCSC)NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1	46086940	SUYXTWYOEZIJRL-ROUUACIJSA-N	486.034	2.402	0	40	JEAB	
COC(=O)/C=C1\SCC(=O)N1CCCN(C)CC(=O)Nc1ccccc1Br	58128986	CBUKRGYTRFOWLL-YVLHZVERSA-N	456.362	2.299	0	40	JEAB	
Cc1nc(-c2ccccc2)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)c1CCO	67300314	RKQCANYNEYKJDU-UHFFFAOYSA-N	450.514	2.241	0	40	JEAB	
COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)NCc3ccco3)CC2)cc1	101479749	XYUZOTYGAJZNEO-OKZBNKHCSA-N	477.583	2.194	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)N1Cc1ccc(Cl)cc1	103292908	MUNPGTKHIZNUDS-IBGZPJMESA-N	465.934	2.113	0	40	JEAB	
Cc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)N2CCOCC2)o1	103501219	GTLAIIAOWIEMOZ-IPJJNNNSSA-N	491.610	2.189	0	40	JEAB	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224461697	ZBGLEGRCSLHTAL-MRXNPFEDSA-N	468.959	2.323	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OC(C)C)c(OC)c2)cc1OC	225673014	OGIZEVFAABHGHJ-UHFFFAOYSA-N	466.556	2.437	0	40	JEAB	
COc1cc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)ccc1OC(C)=O	254384843	MBTAITSBSGZWIL-UHFFFAOYSA-N	483.502	2.325	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCCn2ccnc2)cc1OC	408624956	WFHMREAVCXYWFN-UHFFFAOYSA-N	486.594	2.340	0	40	JEAB	
Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)no1	3443124	IZAGJTDFUVXQJJ-UHFFFAOYSA-N	499.574	2.314	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)sc(C)c1C	4103339	TXLYQFJHYWLTFW-UHFFFAOYSA-N	479.584	2.039	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1	8709048	PNFFMZQWEQDMJX-JOCHJYFZSA-N	458.540	2.123	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)NC(=O)NC[C@@H]2COc3ccccc3O2)cc1C	9222906	GHCOGWHBEAOPSX-MRXNPFEDSA-N	454.512	2.037	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1	9431201	JICVERZEVZYOCD-HXUWFJFHSA-N	460.552	2.450	0	40	JEAB	
O=C(NCC(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)c1ccccc1F	9799248	OZZWNJPDTAGAPC-UHFFFAOYSA-N	469.904	2.104	0	40	JEAB	
Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2cnc3c(cnn3CCO)c2=O)cc1	10188023	RPDRBRXVOLTWTG-IBGZPJMESA-N	462.535	2.333	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@H](c2ccc(OC)c(OC)c2)n2nnnc2N1	10231894	IZLWJXGRACRCKY-IBGZPJMESA-N	451.439	2.024	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccc(O)c(OC)c2)cc1	10232133	HZBVGBXGJXYJKV-LJQANCHMSA-N	451.439	2.111	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(c3ncccn3)CC2)c1	12609253	BOCKXEDEWPLYDT-UHFFFAOYSA-N	472.615	2.070	0	40	JEAB	
NC(=O)Cc1ccc(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)s1	12750515	GOUNLPDULGRZOJ-UHFFFAOYSA-N	457.581	2.227	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)NC(=O)N[C@@H]1CC	13056297	BRELVJNFTCAQER-LJQANCHMSA-N	492.642	2.199	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	13121528	CZJNVGLFYOSNRH-INIZCTEOSA-N	483.594	2.069	0	40	JEAB	
COc1ccc(Cn2nnnc2SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	13121607	LVLUNOXOROPYKK-UHFFFAOYSA-N	465.539	2.259	0	40	JEAB	
Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21	16011688	NPAOAGODUNSGTM-XITLKHQFSA-N	487.343	2.492	0	40	JEAB	
C=Cc1ccc(OS(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)Oc2ccc(C=C)cc2)cc1	16138524	WJHDRYUOAAJINO-WOJBJXKFSA-N	484.573	2.256	0	40	JEAB	
CN1CCN([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccccc2Cl)CC1	19819078	OIFJUSZXMMNZQW-NRFANRHFSA-N	491.013	2.125	0	40	JEAB	
Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1	21038476	PGAVSKIDFRGUAV-UHFFFAOYSA-N	466.457	2.005	0	40	JEAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(Cc2ccc(Br)s2)CC1	23701065	SLMDEAJUCPPKFU-UHFFFAOYSA-N	455.378	2.019	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccccc1	33600044	AHOLTXKTQPBALG-VUHHOQONSA-N	492.601	2.143	0	40	JEAB	
COC(=O)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(C(F)(F)F)c3)c2=O)cc1	40477167	ZIZXPKUVNJMMNY-UHFFFAOYSA-N	486.410	2.480	0	40	JEAB	
CC(C)(C)NC(=O)CNC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1	97514879	NTWQJTBHLHKTBB-UHFFFAOYSA-N	488.639	2.455	0	40	JEAB	
CCn1cc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(C(N)=O)n1	101210441	VGWWQTMNVOZTSD-VMFHFQHDSA-N	462.352	2.290	0	40	JEAB	
COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1	104635693	RVBMERIZVMTKIR-UHFFFAOYSA-N	481.596	2.129	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	224065630	IHZLZUAEAUXOMI-LJQANCHMSA-N	475.611	2.447	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	225225420	VKWYXGDYUHLMKR-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N(C)C)cc3C)c2)n1	226053348	DEXDCUORKJZMCU-UHFFFAOYSA-N	456.524	2.322	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@@H](Oc2cccc3ccccc23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	253612455	QQTKBTJDLPNOOS-OSFFKXSWSA-N	474.462	2.302	0	40	JEAB	
Cc1cnn(CC(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)c1	257344877	ZZABXHMXDPIXOU-RXVVDRJESA-N	460.962	2.390	0	40	JEAB	
COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Cl	409128493	PAWBXSVQFAUVLP-RIYZIHGNSA-N	489.333	2.440	0	40	JEAB	
O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@](O)(CNC2CCN(Cc3ccccc3)CC2)C1	585291126	LEAYMODRHAWUHQ-NOZRDPDXSA-N	458.002	2.071	0	40	JEAB	
Cn1cnnc1[C@@H]1CCCN1C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1	643558338	IWWNPDLXKJOPEY-QFIPXVFZSA-N	494.640	2.482	0	40	JEAB	
Cc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(S(=O)(=O)N(C)C)cc4)C3)n2)o1	1364582	ADOYZNXTCFFSDX-HNNXBMFYSA-N	480.568	2.457	0	40	JEAB	aggregator
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1	4077729	HWZVGLRZUFQIEZ-UHFFFAOYSA-N	455.558	2.190	0	40	JEAB	
CCc1cccc(NC(=O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)c1	8825268	RKGJRYJYJRRMIV-UHFFFAOYSA-N	461.522	2.256	0	40	JEAB	
COc1ccc(/C=C/C(=O)N[C@@H](C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)C(C)C)cc1	8881925	JZVQKYSISKWYMU-QQRRWSATSA-N	468.506	2.438	0	40	JEAB	
COCCn1c(SCC(=O)Nc2ccccc2SCC(N)=O)nnc1-c1ccncc1	9222597	KYSKEPJTONWQAC-UHFFFAOYSA-N	458.569	2.295	0	40	JEAB	
O=C(CCNC(=O)c1ccccc1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9586257	WEXZWQOCZJBGIW-UHFFFAOYSA-N	451.932	2.120	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NCCc2ccc(Cl)cc2Cl)cc1C	9634133	RVIKGTFIODKQBR-UHFFFAOYSA-N	472.394	2.364	0	40	JEAB	
Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1	10042952	XIASWIASCWBSCH-UHFFFAOYSA-N	451.552	2.438	0	40	JEAB	
COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc(N4C(=O)[C@@H](C)CS4(=O)=O)cc3)c2c1	11904161	ZWLHZTJYDMLURE-AWEZNQCLSA-N	491.591	2.318	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(OC)ccc3n2C)cc1	12139812	YOEASSBMXRMEJT-GHVJWSGMSA-N	493.607	2.273	0	40	JEAB	
C[C@H](Sc1nnc(CN2CCCC2=O)n1-c1ccccn1)C(=O)N1CC(=O)Nc2ccccc21	12510276	HZAWBJXZLMDXFO-HNNXBMFYSA-N	477.550	2.251	0	40	JEAB	
CCC[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12630651	YVRRGRHFOVEFJO-MOPGFXCFSA-N	461.540	2.193	0	40	JEAB	
C[C@@H]1CSC(N(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c2ccc(Cl)cc2)=N1	12879307	YLKWHSZOPSYLHI-DOMZBBRYSA-N	468.988	2.330	0	40	JEAB	
CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C(=O)NC)cc3)c2)CC1	13063383	WJOBPSOQORUAJY-UHFFFAOYSA-N	464.975	2.278	0	40	JEAB	
CC(C)[C@H](NC(=O)Cn1nnc(-c2ccc(C(N)=O)cc2)n1)c1ccc2c(c1)OCCCO2	13128041	VCJWLJQJJGYTFG-NRFANRHFSA-N	450.499	2.114	0	40	JEAB	
CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	14245761	YTYZOABUUZOFHG-UHFFFAOYSA-N	491.614	2.006	0	40	JEAB	
COc1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)cc1O	14995537	RIPVITNYVDQRPR-SFHVURJKSA-N	451.523	2.498	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O	15970445	PJFNFMLIJCUIDD-MSZDEVHKSA-N	458.518	2.086	0	40	JEAB	biogenic
COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N3CCN(c4ccccc4F)CC3)C2=O)cc1	19186298	VIIRPYRNEODSCV-RUZDIDTESA-N	468.529	2.426	0	40	JEAB	
Cc1cccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1	20152737	AJAJATGWEPOVJL-UHFFFAOYSA-N	460.490	2.410	0	40	JEAB	
COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N(CCOC)CCOC)[C@H](O)[C@H]2[C@@H]1C	20467065	UYIWOPFHEUOERC-DRRXZIANSA-N	470.651	2.089	0	40	JEAB	biogenic,in-vitro
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(Cc3cccs3)CC1)n2C	22019156	XXCDKECBJLPMRJ-UHFFFAOYSA-N	475.640	2.162	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCn1ccnc1	22246956	MGCBVBOXJJHXMK-FQEVSTJZSA-N	456.568	2.296	0	40	JEAB	
CN(C(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1ccccc1	35191349	KVRVWIBNVCIQNV-UHFFFAOYSA-N	458.403	2.480	0	40	JEAB	
CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c1	35301082	QFAMJEACIDXQTK-MRXNPFEDSA-N	462.597	2.340	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCC(O)CC2)cc1	57589453	SJBARNSHXXHAJV-HSZRJFAPSA-N	460.538	2.426	0	40	JEAB	
O=C([C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	85878178	PTFCOIPEVPTKNN-QLFBSQMISA-N	496.365	2.486	0	40	JEAB	biogenic
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1	96221770	BTHXAPUXVRAWKI-ILWGZMRPSA-N	456.587	2.319	0	40	JEAB	biogenic
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222904924	NKGQFVZCHGOGLS-HXUWFJFHSA-N	474.627	2.122	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224988924	HRFMEPCMJYNDHS-GOSISDBHSA-N	491.610	2.413	0	40	JEAB	
CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225377300	CMUMOXJKJCIFFM-FQEVSTJZSA-N	487.578	2.173	0	40	JEAB	
COc1cc(CN(C)C(=O)C[C@@H](NS(C)(=O)=O)c2ccc(F)cc2)cc(OC)c1OC	225942860	LKPUABYWBAMABR-QGZVFWFLSA-N	454.520	2.491	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c2ccccc2O1	260753492	ZDZSCGKCSYCQJN-HRAATJIYSA-N	474.535	2.063	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1	408597055	VZGKPSLWZRDJLQ-OAQYLSRUSA-N	459.568	2.185	0	40	JEAB	
CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc1	408655186	LIEXXRGBIOGYEZ-OAHLLOKOSA-N	459.886	2.414	0	40	JEAB	
CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NC[C@H]1CCCO1)[C@@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O	1547208761	AIQKLXATIRCFMG-HVILCJLYSA-N	476.577	2.267	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)cc2)C1	2629531	DFBWUCSXVMECBH-IAGOWNOFSA-N	485.562	2.495	0	40	JEAB	
Cn1ncc(Br)c1C(=O)N(C(=O)c1c(Br)cnn1C)C1=NCCS1	2787391	CBIAGUVFIIORGK-UHFFFAOYSA-N	476.154	2.064	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc(CN3CCCCC3)cs2)cc1	8778343	TYEPUHJLGKEFLO-AWEZNQCLSA-N	465.601	2.393	0	40	JEAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)ccc12	9033906	OPXGJENSLHDKTQ-FQEVSTJZSA-N	481.505	2.089	0	40	JEAB	biogenic
CCOc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1S(=O)(=O)N1CCCCC1	9112529	ARYWVAUJSHVTAZ-UHFFFAOYSA-N	475.567	2.394	0	40	JEAB	
CCN1C[C@@H](CN(C)C(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)Oc2ccccc21	9368727	TVYDCQBFULCOHK-GOSISDBHSA-N	459.568	2.495	0	40	JEAB	
CC1(C)Cc2c(sc3c2-c2ncnn2-c2nnc(SCC(=O)NC[C@H]4CCCO4)n2-3)CO1	9479739	MYFKSBUILXOEOQ-LLVKDONJSA-N	473.584	2.129	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)cc1S(=O)(=O)N1CCCCC1	9497095	DSUCRTGVFAFTQX-HXUWFJFHSA-N	484.578	2.271	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O	9514267	FVPLWJXAHZOLKV-UHFFFAOYSA-N	492.598	2.453	0	40	JEAB	
CC(=O)Nc1nc(SCC(=O)Nc2nccs2)[nH]c(=O)c1NC(=O)c1cccs1	9518280	FIIMSWSIKVSJJU-UHFFFAOYSA-N	450.527	2.229	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1	9708779	FNLKUCWUEABUEM-UHFFFAOYSA-N	476.533	2.445	0	40	JEAB	
C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCc2ccccc2C1	9787480	AMZRMELOVLTFFP-MRXNPFEDSA-N	455.536	2.022	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCn1nnc2ccccc2c1=O	9840655	CYDGOMMWGOIOBX-UHFFFAOYSA-N	450.476	2.431	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1	9957711	YCQQYFAVYGWSIZ-NSHDSACASA-N	471.894	2.286	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2cccc(O)c2)n2nnnc2N1	10232030	VQUOEVIFAYPYRE-MRXNPFEDSA-N	456.256	2.466	0	40	JEAB	
Cc1ccc(C(C)C)c(OC[C@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1	10386103	NNADHYJSOYUTSW-GOSISDBHSA-N	469.586	2.296	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2c1ccc(OC)c2OC	12890280	UZXXJBLDVJGIQA-YCRPNKLZSA-N	454.435	2.289	0	40	JEAB	biogenic
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)OCCO2	12910143	NAJCOCDUVSQNOG-QRWLVFNGSA-N	462.524	2.331	0	40	JEAB	
CCCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3)c1c(N)n(CCCC)c(=O)[nH]c1=O	12923384	PNTGDRKZBWWQES-UHFFFAOYSA-N	486.598	2.392	0	40	JEAB	
CC(C)(C)Nc1nnc(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)s1	13012869	PZJMMCNIAFTFCT-MRXNPFEDSA-N	477.612	2.351	0	40	JEAB	
NC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1	13015259	VFIOAEOTVKPDJF-UHFFFAOYSA-N	471.469	2.420	0	40	JEAB	
O=C(CSc1ncnc2sccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13163775	JBEOAVWDKVUKAW-UHFFFAOYSA-N	492.604	2.088	0	40	JEAB	
COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc(C(=O)OC)c1	15013030	NPBYEERNNWWTOE-UHFFFAOYSA-N	466.537	2.361	0	40	JEAB	
O=C(Cn1nnc2ccccc2c1=O)OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2	16275425	BMUQXOBLJWHGHX-UHFFFAOYSA-N	492.513	2.401	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	20482663	YFMBVRSKWRXRKR-UHFFFAOYSA-N	483.612	2.403	0	40	JEAB	
COc1ccccc1-c1noc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)n1	23967670	GDTRZCWFKIXLDS-UHFFFAOYSA-N	486.550	2.413	0	40	JEAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1OC	26111873	VFSSODSNSJCNBG-UHFFFAOYSA-N	482.565	2.113	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(-c3noc([C@H]4CCCN(C(=O)c5ccco5)C4)n3)cc2)CC1	36351136	KQQFKIGUYMGBFO-SFHVURJKSA-N	485.566	2.286	0	40	JEAB	
CC(C)OC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1	40051779	FWEFJFLSLZYFLC-UHFFFAOYSA-N	453.435	2.481	0	40	JEAB	
C[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(S(C)(=O)=O)cc1	44857180	LBBFVHDEFMSZEP-XIKOKIGWSA-N	472.972	2.148	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccc(F)c5)CC4)c3CO2)cc1	97943561	NIKKPNCVVFMWHO-QFIPXVFZSA-N	479.512	2.224	0	40	JEAB	
O=C1C[C@H](Sc2ncccn2)C(=O)N1c1ccc(N2C(=O)C[C@H](Sc3ncccn3)C2=O)cc1	100082449	YWNSIJZCPHBLAT-HOTGVXAUSA-N	492.542	2.115	0	40	JEAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1O	214681188	XVFGKFUTOWZLFW-OVCLIPMQSA-N	471.329	2.449	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)S(C)(=O)=O	223043220	IDKQJELOYCZHEB-QHCPKHFHSA-N	483.590	2.427	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccccc1Cl	224713937	RLCQQGRAABCTOA-UHFFFAOYSA-N	451.976	2.255	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1	225920024	WZQGXADHZZQXGS-HXUWFJFHSA-N	493.651	2.107	0	40	JEAB	
CCN(CC(=O)Nc1ccc(CC(N)=O)cc1)S(=O)(=O)c1ccc(Br)cc1	226054485	FUGJTJSWYTVDRM-UHFFFAOYSA-N	454.346	2.126	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	1240088	MZHFWKVNAXJFHJ-WLJFKGHSSA-N	480.542	2.434	0	40	JEAB	
CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nccs1	2146158	ZOSXFASXYLBQFP-UHFFFAOYSA-N	462.557	2.433	0	40	JEAB	
Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1S(=O)(=O)N1CCOCC1	3433556	MPNALTUQJJSHMV-UHFFFAOYSA-N	495.604	2.281	0	40	JEAB	
Cc1ccc(C)c2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCCN3CCOCC3)cc12	6321781	MWRIBOIIHOASRV-UHFFFAOYSA-N	459.660	2.105	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1	9368521	JNUXMVNBERRABI-UHFFFAOYSA-N	471.560	2.333	0	40	JEAB	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1	9379237	QGXYOGDFJXYQGI-UHFFFAOYSA-N	459.524	2.464	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1	9584823	SQNOUOBOWFPCDM-RTBURBONSA-N	464.632	2.224	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N(CCc2ccccc2)Cc2ccccc2)n(C)c1=O	9795394	WNKMRDUOGNZCLL-UHFFFAOYSA-N	465.941	2.359	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2	12910131	NAJCOCDUVSQNOG-YWZLYKJASA-N	462.524	2.331	0	40	JEAB	
COc1ccc(CCN2C[C@@H](C(=O)N(C)CC(=O)Nc3cccc(F)c3)CC2=O)cc1OC	12973580	IVVTUJYGTYATMH-KRWDZBQOSA-N	457.502	2.331	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(C(=O)O)cc2)c1	13059802	WGDDSXOTVIZJNU-UHFFFAOYSA-N	497.595	2.053	0	40	JEAB	
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC	13607856	KZUMSWAQQDTKES-UHFFFAOYSA-N	489.594	2.422	0	40	JEAB	
CC(C)[C@@H](NC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1	13758118	KWEFYHLMQCAPSI-BHUNQDJPSA-N	471.620	2.444	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16033976	HBQQTZVYHRMYEF-QYUDBREXSA-N	471.872	2.265	0	40	JEAB	
CCOC(=O)c1c(C)oc(NC(=O)COC(=O)c2ccccc2Br)c1C(N)=O	18170556	ASYYYUMWAFTTPY-UHFFFAOYSA-N	453.245	2.422	0	40	JEAB	
CCN(CC)C[C@H]1C(=O)N(CN(CC)CC)[C@@H]2[C@H]1N(CN(CC)CC)C(=O)N2CN(CC)CC	18996897	PYZYMZQFTZNASK-VJBWXMMDSA-N	481.730	2.117	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1	22786997	HNWDMUKZQHMSAI-QNBZTBGESA-N	498.649	2.366	0	40	JEAB	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCc2ccccc2C1	28651704	BIEKNLWRZBGWKN-IBGZPJMESA-N	471.000	2.007	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)cc1	32719065	PUBQCXVNAXRZPZ-UHFFFAOYSA-N	497.577	2.087	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)c1	32787584	MJIMVFBRXXFPHG-UHFFFAOYSA-N	487.578	2.367	0	40	JEAB	
Cc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c2)C2CC2)cc1	32882749	PCQKYDDKIYFHAS-FPOVZHCZSA-N	462.593	2.342	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)Cc1noc(C(=O)NCCc2c[nH]c3ccc(OC)cc23)n1	36359130	UIDHWBGKWUAQGA-UHFFFAOYSA-N	477.477	2.500	0	40	JEAB	
CCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1	39985960	TYQGCRVHGNAEMI-UHFFFAOYSA-N	450.513	2.448	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc2c(c1)OCCO2	44871827	BWTIJIFWIYPRAB-UHFFFAOYSA-N	459.568	2.136	0	40	JEAB	
CC(C)C(=O)NC[C@@H]1CCCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)C1	58264373	NVESUVPOSRVWCX-AVRWGWEMSA-N	454.571	2.386	0	40	JEAB	
Cc1ccc(NC(=O)Cn2c(=O)n(CCc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)c(Cl)c1	62728259	OQGSVJUTSRLHOU-UHFFFAOYSA-N	497.895	2.427	0	40	JEAB	
COc1cccc(N2C[C@@H](C(=O)N3CCc4nc(NC(=O)c5cnccn5)sc4C3)CC2=O)c1	77196250	OGGXZPKFBDRQFM-AWEZNQCLSA-N	478.534	2.132	0	40	JEAB	
CC(C)(C)CC(C)(C)c1ccc(OC[C@H](O)CN2C(=O)[C@@H]3CN(C(N)=O)CCN3C2=O)cc1	78752293	DNELIUYSHINXJM-MJGOQNOKSA-N	460.575	2.167	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCC(=O)NCCC(C)C)cc1N(C)S(=O)(=O)c1ccccc1	95117000	OYINTSYPTAZHIU-UHFFFAOYSA-N	497.639	2.351	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2ccc3c(=O)n(C)c(S)nc3c2)N2CCOCC2)cc1OC	102827823	QBBUPYAEFDPMTO-LJQANCHMSA-N	484.578	2.043	0	40	JEAB	
CCOC(=O)COc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1OC	108226782	PHUBHBXTHZVQQB-XNTDXEJSSA-N	458.423	2.110	0	40	JEAB	
O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)NCc1ccc2c(c1)OCO2	113482599	ROJIIXRBNJCKJY-HZPDHXFCSA-N	457.577	2.331	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	222474849	FYKOJRLHYIVWAU-HXUWFJFHSA-N	474.627	2.388	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2	222694406	SNPNCNCGYCABRT-HNNXBMFYSA-N	462.524	2.263	0	40	JEAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCc1cccnc1)c1ccccc1)S(C)(=O)=O	223469593	NAMLFLFYRPISLR-XMMPIXPASA-N	498.580	2.498	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@H](C)COc1ccccc1OC	223598046	RALRUANQTVRWMZ-MRXNPFEDSA-N	450.557	2.470	0	40	JEAB	
CN(c1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O	224373940	HNHVIROVCQSNDZ-UHFFFAOYSA-N	495.623	2.066	0	40	JEAB	
O=C(c1cccc(OCCN2CCOCC2)c1)N1CC[C@@]2(C1)CN(c1ccccc1)C(=O)CO2	257307687	SZVKFWJUHPQCJE-AREMUKBSSA-N	465.550	2.046	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@](O)(COc2cccc(F)c2)C1	585283131	PZRSYMZGGMXYPV-AREMUKBSSA-N	489.563	2.270	0	40	JEAB	
O=C(CCNC(=O)OCc1ccccc1)OC1CN(C(=O)CCNC(=O)OCc2ccccc2)C1	601014217	CIJHAPAJSLAESN-UHFFFAOYSA-N	483.521	2.373	0	40	JEAB	
Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)c(C)c1	667298	ZQQSDAFZRFIHLW-UHFFFAOYSA-N	465.597	2.493	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	6281185	CGXIDUCNCUFYKB-NQIIRXRSSA-N	481.557	2.300	0	40	JEAB	
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)c(Cl)c1	8593929	UTVXVSPBDRUNRZ-UHFFFAOYSA-N	483.868	2.232	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	8861491	YRMXPOBSUZEOCO-VWLOTQADSA-N	496.589	2.366	0	40	JEAB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n2Cc1ccccc1	9128163	KCQZIBLSMSWLFQ-UHFFFAOYSA-N	489.532	2.474	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1	9332383	JBYKRIKLSNXLGD-MDTICMOCSA-N	451.454	2.274	0	40	JEAB	
CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21	9519598	DCBWEHWTEIIGQW-UHFFFAOYSA-N	485.562	2.329	0	40	JEAB	
O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCN(c2ccccc2F)CC1	9638799	YFSIRGKFKOPBNM-UHFFFAOYSA-N	478.565	2.010	0	40	JEAB	
CC(C)CNC(=O)NC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O	12515070	SSRBOTDTBOZXQW-UHFFFAOYSA-N	484.962	2.460	0	40	JEAB	
O=C(OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccc(NC(=O)C2CC2)cc1	12682822	FZSQTCOTLBJMIP-FQEVSTJZSA-N	456.520	2.412	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O	12780299	NNYLVAUCUHASPA-QHCPKHFHSA-N	471.945	2.185	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)Nc1ccc(N2CCCC2=O)cc1	13127871	ZQSCVFKUELRXEP-UHFFFAOYSA-N	482.606	2.247	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)CC2)c1	14019419	MRRZAPUEHOBVFE-XDHUDOTRSA-N	490.626	2.290	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCC4=O)cc3)C2=O)cc1OC	14163492	VBTFTWSRFBNJJC-XMMPIXPASA-N	466.494	2.236	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	15639020	KPISAOAGWRZIIB-SFHVURJKSA-N	496.589	2.395	0	40	JEAB	
Cc1cccc(C)c1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O	16362195	MYTKTTYFEMGXRQ-UHFFFAOYSA-N	465.597	2.493	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n(C)c1=O	21838548	OLEOPFTVSBHYSZ-UHFFFAOYSA-N	466.857	2.128	0	40	JEAB	
COc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1Cl	22338184	OJXKPGTWTLRQET-CYBMUJFWSA-N	474.988	2.396	0	40	JEAB	
CCc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1	22934683	FFOKRUHLCJWZSI-UHFFFAOYSA-N	458.628	2.198	0	40	JEAB	
CN(c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c1)S(C)(=O)=O	24610156	WOOSKJXRJATGNU-UHFFFAOYSA-N	483.587	2.402	0	40	JEAB	
Cc1ccc(C(=O)N[C@@H](C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)C(C)C)cc1	24763532	IQGSSJYRPZARJV-HSZRJFAPSA-N	487.622	2.228	0	40	JEAB	
CCn1c(CNC(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)nc2ccccc21	32863207	OTOYIHPJIOJVGV-UHFFFAOYSA-N	487.582	2.290	0	40	JEAB	
Cc1nn(C)c2ncc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc12	32899852	ZJPQQJRAJCAIHZ-HNNXBMFYSA-N	471.539	2.245	0	40	JEAB	
COc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCCO4)n2N)cc1	32911143	XJOWBPVUOVHFKA-UHFFFAOYSA-N	457.512	2.472	0	40	JEAB	
C[C@@H](c1ccc(F)c(F)c1)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	40040211	OPGQYVTUQIAZMA-INIZCTEOSA-N	495.548	2.262	0	40	JEAB	
O=C(Cn1c(SC(F)F)nc2ccccc21)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1	58324717	RJRZTKWCBSGUJN-HOCLYGCPSA-N	458.556	2.119	0	40	JEAB	
Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)cc1	97527151	NAKHAAQWKXWRKS-FQEVSTJZSA-N	477.609	2.148	0	40	JEAB	
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N([C@H](C)C(=O)O)C(=O)[C@H]23)cc1	217622017	SVYMQMPCUJNMDW-ZLMUIFIXSA-N	486.571	2.391	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)n1	222864877	RLNNDNWJXFRMCF-UHFFFAOYSA-N	459.597	2.433	0	40	JEAB	
COc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC	224279518	DULJTCSRVUTYOS-UHFFFAOYSA-N	464.540	2.306	0	40	JEAB	
CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225149360	VERWIDXQJGBLOL-HXUWFJFHSA-N	471.579	2.473	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1	226035303	VWNBMJVFCOOBNU-UHFFFAOYSA-N	461.569	2.009	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1ccccc1Cl	409312707	GZSYGUSPPOTORI-UHFFFAOYSA-N	451.932	2.217	0	40	JEAB	
CC(=O)N1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)C3(C/C=C/C[C@@H]2C1)CCOCC3	585265863	UHRDEFXINGWRKR-HNAXZIEWSA-N	453.583	2.214	0	40	JEAB	
O=C(O)c1cccc(N2C(=O)C[C@@H](N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)C2=O)c1	643814781	BNYXWLSKHGXBMK-BSMLIHBTSA-N	465.550	2.377	0	40	JEAB	
CNS(=O)(=O)c1ccc(Br)c(C(=O)N2CCN(c3ncnc4sccc34)CC2)c1	1115833721	VDMMOCCGMKCYQD-UHFFFAOYSA-N	496.412	2.324	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	922903	NOEYLZDSLLGGHV-UHFFFAOYSA-N	477.530	2.467	0	40	JEAB	
COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(Br)cc4)sc3nc2=O)cc1OC	1450150	VXZHGDRAAJDHGT-WQRHYEAKSA-N	486.347	2.429	0	40	JEAB	
O=C(O)c1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1	6076687	BRWQEAKLDJVIFG-UHFFFAOYSA-N	469.313	2.421	0	40	JEAB	
COc1ccc([C@H]2N=C3NCN(CCCN4CCOCC4)CN3c3nc4ccccc4n32)cc1	9262551	SOONSXUMBNMHLE-QHCPKHFHSA-N	461.570	2.310	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	9508505	IQFTYNGPPUMLOV-UHFFFAOYSA-N	450.513	2.163	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N[C@H]1CCOc2ccccc21	9607329	VZJCGWZEEXCSEE-SFHVURJKSA-N	471.535	2.409	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)Nc2cccc(OC)c2)cc1	9745639	FDKKLIBNHOLDTG-GOSISDBHSA-N	475.567	2.392	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(Sc3nncn3C)cc2)c1	12650133	QNHMPTUODWHYCB-UHFFFAOYSA-N	462.509	2.340	0	40	JEAB	
O=C(COc1ccc(F)cc1Br)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12876511	DVQMMCVBCYQCBG-LJQANCHMSA-N	479.302	2.478	0	40	JEAB	
Cn1c(N)c(Br)c(=O)n(CC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)c1=O	12997388	MRCHXWOJAKATLI-UHFFFAOYSA-N	467.707	2.122	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN(C)[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13075287	XOSKHCMBEJPBNS-LJQANCHMSA-N	488.610	2.222	0	40	JEAB	
CNC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccn3)c2)cc1	13096342	XQYWQXKTDDIPEX-UHFFFAOYSA-N	454.508	2.181	0	40	JEAB	
C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O	13127556	ZIYVENRMKIYODG-UZUQRXQVSA-N	473.551	2.158	0	40	JEAB	
COC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@@]12C(=O)Nc1ccc(Br)cc12	13756453	WHIWXJOLCCHHNG-IBGZPJMESA-N	451.273	2.238	0	40	JEAB	
Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1c(F)cccc1F	13956723	LFKNZMWNYZTTGH-UHFFFAOYSA-N	461.450	2.483	0	40	JEAB	
COc1cc(/C=C/C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc2c1OCCO2	14110989	MFMNZUSYSDPAGA-GORDUTHDSA-N	478.498	2.278	0	40	JEAB	
C[C@@H]1Oc2ccccc2N(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1=O	14120258	IPSPHIFNXKKHOZ-INIZCTEOSA-N	477.970	2.377	0	40	JEAB	
O=C([C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCOCC1	15482150	QDIRPJAVKBYKKG-DEOSSOPVSA-N	469.607	2.082	0	40	JEAB	
COc1cc2ncn(CC(=O)NCC(=O)Nc3nc4ccc(C)cc4s3)c(=O)c2cc1OC	20717505	OJNAIJNUJRNQJM-UHFFFAOYSA-N	467.507	2.087	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2cc(C)nc3c2c(C)nn3C)N2CCOCC2)cc1OC	25998836	BFNHMVABQGMXIX-IBGZPJMESA-N	453.543	2.406	0	40	JEAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCCCCN1C(=O)c2ccccc2C1=O	32745245	OHZAIQQULRHDDB-OAQYLSRUSA-N	470.547	2.383	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NC(=O)NC1CCCCC1	35306747	MXSNSJAAQDKCNY-UHFFFAOYSA-N	492.520	2.050	0	40	JEAB	
C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCCCN1C(=O)CNC1=NS(=O)(=O)c2ccccc21	58180682	UPHXBXQFQZFIKL-HOCLYGCPSA-N	450.561	2.019	0	40	JEAB	
COc1ccc(-c2cc3ccc(OCCN4CCN(CCO)CC4)cc3oc2=O)cc1OC	95481159	FFDMUEJGIJUMQN-UHFFFAOYSA-N	454.523	2.466	0	40	JEAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CC(=O)O)C(=O)[C@H]45)[C@@H]32)cc1	101174993	PBKBQPGPUJJZBR-NITRGYAMSA-N	485.587	2.060	0	40	JEAB	
COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n12	101619427	HWWODFPQYYMLIS-KCLUWMOMSA-N	472.526	2.249	0	40	JEAB	
O=C1O[C@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)C1=O	104247035	KKPVYXQWUJKHES-NSMLZSOPSA-N	475.236	2.280	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224528099	BDDOPHQUFBSIGG-NRFANRHFSA-N	461.584	2.405	0	40	JEAB	
Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257296122	RBJAXDZRCWJXSY-URXFXBBRSA-N	467.614	2.419	0	40	JEAB	
COCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	408784653	VRDHGTZDZRNWNX-UHFFFAOYSA-N	452.529	2.060	0	40	JEAB	
COc1cc(CN2CCOC[C@](O)(COc3ccc(F)cc3)C2)ccc1OCCn1cnnc1	585274285	IERDHIFAYPFHIL-DEOSSOPVSA-N	472.517	2.147	0	40	JEAB	
Cc1ccc(OC[C@]2(O)COCCN(Cc3cccc(OCCN4CCOCC4)c3)C2)cc1	585281606	MUNHFYBNQHWRPE-AREMUKBSSA-N	456.583	2.348	0	40	JEAB	
COc1ccccc1CC(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1	585286426	ZLYWFLVUCGKDJM-AREMUKBSSA-N	486.540	2.302	0	40	JEAB	
O=C(CN1CCO[C@]2(CC=CCc3ccccc3OCCNC2=O)C1)NCCc1ccccc1	2037884979	NGHFIOKHYXLISL-HHHXNRCGSA-N	463.578	2.114	0	40	JEAB	
C[C@H](NC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccc(-n2cncn2)cc1	9448645	YHBYUUJPWCJTKX-JXFKEZNVSA-N	455.540	2.216	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)c(=O)n(C)c1=O	9464593	KIHGLUIRZUGWKW-UHFFFAOYSA-N	454.556	2.031	0	40	JEAB	
O=C(CNC(=O)c1ccco1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	9466284	MSWODUZXGKIDKH-UHFFFAOYSA-N	457.464	2.220	0	40	JEAB	
Cc1cc(C(=O)OCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)c2ccccc2n1	9506747	QNXXIKGYMSGXKO-UHFFFAOYSA-N	458.474	2.074	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)CC1	9519431	JGKMVFPOVGYKDT-UHFFFAOYSA-N	454.527	2.137	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCC3CCCCC3)c2)C[C@H](C)O1	9580033	ILOUXAYXTYZCDG-IRXDYDNUSA-N	452.573	2.338	0	40	JEAB	
CS(=O)(=O)c1cccc(-c2nnc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)o2)c1	9707648	VVQPATVRKHAPHO-UHFFFAOYSA-N	453.473	2.082	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1	9974464	TWZLLJPPHCNPRP-SFHVURJKSA-N	462.568	2.472	0	40	JEAB	
CCCCN1C(=O)c2ccc(C(=O)N3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)cc2C1=O	10094362	XPDSYSNGEJUYLK-UHFFFAOYSA-N	488.566	2.224	0	40	JEAB	
Cc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c2ccccc2)cc1F	11497978	AYZZAFCZONUGPZ-QHSLDKKCSA-N	454.545	2.466	0	40	JEAB	
CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccc(C)cc2)C1=O	12608610	RULNVGLJPYFZKP-QFIPXVFZSA-N	471.587	2.410	0	40	JEAB	
CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1=O	12690021	PULPYFWPSXGFNM-UHFFFAOYSA-N	463.563	2.137	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cnn3c(C)cc(C)nc23)c(=O)[nH]c1=O	12996623	KLLUEGSACFOLAD-UHFFFAOYSA-N	491.552	2.434	0	40	JEAB	
COc1ccccc1CNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	13109415	VAQITKMRDUSAIM-UHFFFAOYSA-N	457.596	2.197	0	40	JEAB	
NC(=O)c1c(NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)sc2c1CCC2	13164923	RWPUVKOHAHCKOG-UHFFFAOYSA-N	470.551	2.354	0	40	JEAB	
O=C(CSCC(=O)OCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)Nc1ccc(F)cc1	13165072	XXUFMODKTUOJMG-LJQANCHMSA-N	494.566	2.261	0	40	JEAB	
O=C(O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)ccc1O	13197394	YFVFEIAKZVYQFR-UHFFFAOYSA-N	495.362	2.092	0	40	JEAB	
CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1	13503206	SLKFDDBXULBAJT-UHFFFAOYSA-N	495.985	2.291	0	40	JEAB	
Cc1c(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C	13568814	FVPWUJXIEXSKBG-UHFFFAOYSA-N	450.467	2.167	0	40	JEAB	
O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2nnc3ccccn23)cc1	14246525	IDSHURHDGKXLKG-QGZVFWFLSA-N	477.550	2.082	0	40	JEAB	
O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC1CCN(Cc2ccccc2)CC1	20726770	HCQCFSGPACRXFK-FQEVSTJZSA-N	464.522	2.007	0	40	JEAB	
Cc1nc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)sc1CC(N)=O	24901939	ANNHKVPXYIUSDS-LBPRGKRZSA-N	492.608	2.189	0	40	JEAB	
O=C(CC[C@H]1NC(=O)NC1=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1	24972324	GLBJBKDDEVIVHL-OAQYLSRUSA-N	484.578	2.257	0	40	JEAB	
O=C(c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)N2CCCC2)CC1	25050679	YIRJOJWKCFERCF-UHFFFAOYSA-N	490.586	2.233	0	40	JEAB	
O=C(Cc1coc(-c2ccccc2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	40012170	LLNJHKWFLBPXKB-UHFFFAOYSA-N	469.519	2.188	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccccc5F)CC4)c3CO2)cc1	97943585	NVSAEPMLOJIEQZ-NRFANRHFSA-N	465.485	2.296	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)n1	222776102	GOZOAGUFFOPMGJ-UHFFFAOYSA-N	475.596	2.187	0	40	JEAB	
COc1cccc(-c2noc(CNC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)n2)c1	223354698	IRAXFAUSRRFCQA-UHFFFAOYSA-N	464.931	2.477	0	40	JEAB	
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21	224042740	GBNRKSCMEUNEOR-OAQYLSRUSA-N	495.623	2.079	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	225533227	OKGYVGQWEBEBEB-OAHLLOKOSA-N	478.498	2.438	0	40	JEAB	
NC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)CC1	408635815	FPEZFSAMKAHMPE-UHFFFAOYSA-N	491.997	2.190	0	40	JEAB	
CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CNC(C)=O)CCO2)C1=O	643555848	GFTILPHNWNOVEE-RUZDIDTESA-N	459.587	2.154	0	40	JEAB	
O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	1357710	ZJDUTPUDJPSFFZ-UHFFFAOYSA-N	460.947	2.033	0	40	JEAB	
COc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)c(OC)c1	2371400	YIXMWEUIQBQJPS-UHFFFAOYSA-N	475.527	2.433	0	40	JEAB	
O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1cccc(I)c1	3294063	OEEZPQKGMWYPDZ-UHFFFAOYSA-N	463.231	2.183	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1	3423059	JRBZNXHXTZYSBD-MRXNPFEDSA-N	473.551	2.480	0	40	JEAB	
COCCN(C(=O)Cc1c(C)nc2ccccc2c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9127277	UVUZNNSKOAVLCH-UHFFFAOYSA-N	453.543	2.162	0	40	JEAB	
O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	9223945	PHWSETHAUDPNER-QWHCGFSZSA-N	479.411	2.323	0	40	JEAB	
O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	9252906	ZNQSDGFWRMQITA-UHFFFAOYSA-N	457.577	2.093	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1OC	9263417	RZJSNZDKHGGLLH-UHFFFAOYSA-N	467.551	2.444	0	40	JEAB	
O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	9488468	IFPSCLKSZIJMIC-YQYRJILISA-N	471.872	2.265	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	12594008	YCBMOXYJTPDEEF-JOCHJYFZSA-N	461.559	2.127	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(CC(=O)NC4CC4)CC3)c2)C1	12617479	BXRLOXPBERETPQ-CALCHBBNSA-N	497.061	2.043	0	40	JEAB	
CCC[C@H](NC(=O)c1ccccc1)C(=O)O[C@H](CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12630660	YVRRGRHFOVEFJO-RBUKOAKNSA-N	461.540	2.193	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)C1=O	12850866	IIOLJTSTKRMCJW-QFIPXVFZSA-N	462.428	2.358	0	40	JEAB	
CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3)C(=O)O	12902465	SBBGGEJOEOUKLS-DMZKTXOQSA-N	472.538	2.479	0	40	JEAB	biogenic
CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	12925192	IPVVYRCFSXCNSH-HZPDHXFCSA-N	473.555	2.195	0	40	JEAB	
COc1ccc(-c2nc(Cn3c(Br)nc4c(=O)n(C)c(=O)n(C)c43)cs2)c(OC)c1	13016087	AGNSOKZLSQQCFP-UHFFFAOYSA-N	492.355	2.385	0	40	JEAB	
O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc2[nH]c(=O)[nH]c2c1	13016484	XBWFYGNRZDXOKZ-UHFFFAOYSA-N	477.454	2.029	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)cc2)C[C@@H](C)O1	13029758	QEXYXJMWKNDCBK-IYBDPMFKSA-N	484.571	2.426	0	40	JEAB	
CCN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1cc(F)ccc1OC	13581256	DWTUUYIFRMFRGJ-UHFFFAOYSA-N	453.511	2.333	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12	14829449	DVFFPEQKHRMNIX-UHFFFAOYSA-N	492.604	2.335	0	40	JEAB	
CC(C)c1ccc(CN(C(=O)c2nc(S(C)(=O)=O)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1	16752715	FOWWXXJJENWSFL-INIZCTEOSA-N	486.015	2.486	0	40	JEAB	
CN1CCCN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2nc3ccccc3nc21	19295423	HKUMNSIAOKCITK-VWLOTQADSA-N	456.506	2.196	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1	19527917	ODEDQNGESUWCPV-UGKGYDQZSA-N	451.575	2.037	0	40	JEAB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)C2=O)cc1	24135616	JRJAXWBKTXONDH-AREMUKBSSA-N	462.550	2.041	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1	28208016	ORFNWHCXRDPHEP-UHFFFAOYSA-N	451.976	2.314	0	40	JEAB	
CCCn1c(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28556012	HQVIPYOJQGVRQO-UHFFFAOYSA-N	470.551	2.089	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)c1C	32638428	GUXYXEGOFVFEBH-KRWDZBQOSA-N	460.508	2.309	0	40	JEAB	
CC(=O)N[C@@H](CC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1	32985923	KXHRCTXEUWGRMJ-NRFANRHFSA-N	477.565	2.424	0	40	JEAB	
COC(=O)/C=C(/C(=O)OC)[C@@]1(C)c2cc(C(=O)OC)c(C(=O)OC)c(N)c2C(=N)N1c1ccccc1	33849435	GKDZAAVJGVVKFV-XEBPIBLOSA-N	495.488	2.175	0	40	JEAB	
O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCc3ccccc3)c2s1	36268680	DBCKRBGYGMVSTI-UHFFFAOYSA-N	464.609	2.492	0	40	JEAB	world
Cn1ncc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)c1C(=O)Nc1ccc(-n2cncn2)c(F)c1	36617902	FWOYVGAJFFLCQR-UHFFFAOYSA-N	490.434	2.364	0	40	JEAB	
O=C(Cn1c(SC(F)F)nc2ccccc21)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1	58324719	RJRZTKWCBSGUJN-GDBMZVCRSA-N	458.556	2.119	0	40	JEAB	
COc1ccccc1NC(=O)Cn1nc2n(CCCOC(C)C)c(=O)c3ccccc3n2c1=O	64580717	ORTLLYIPSDGBGR-UHFFFAOYSA-N	465.510	2.273	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1	67204984	NOAKLNPYTLBQSF-DEOSSOPVSA-N	494.548	2.023	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O	95350636	IHRZWLYVKWTDOP-RUZDIDTESA-N	450.539	2.434	0	40	JEAB	
O=C(c1ccccn1)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1	97151812	SNGZEJJOZWHTHV-LJQANCHMSA-N	452.902	2.196	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)cc1	100203909	KUIZFCYTWLYTDP-PBQROFAYSA-N	463.465	2.434	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c(=O)c2c1nc(CO)n2CCC	102402657	RXJONEVIPBDIBR-BSDSXHPESA-N	459.591	2.003	0	40	JEAB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	195530812	ILYNHZSPLKZPNO-NRUGXNMXSA-N	463.600	2.278	0	40	JEAB	
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(CN4CCCC4)cc3)cc2)CC1	224507330	DPBAAQPBJUGNMH-UHFFFAOYSA-N	470.639	2.290	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224661444	LCQXUKLKTCIGDI-SFHVURJKSA-N	478.590	2.380	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	225835672	QHXCVXLNNSABRH-UHFFFAOYSA-N	483.637	2.452	0	40	JEAB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245230693	WWVDXHFEDMVXFQ-FBROZUCGSA-N	498.557	2.278	0	40	JEAB	
Cc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(CC(=O)O)C(=O)[C@H]12	253433674	FBFLAKLJZPCBTA-DXLVSSSBSA-N	456.545	2.303	0	40	JEAB	
CC(=O)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C[C@@H](Cc2cccc3cccnc23)C1	257339157	ZAKXEQIPZZQFRN-GOSISDBHSA-N	472.549	2.366	0	40	JEAB	
CS(=O)(=O)NCC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1	257342981	ZQVZWCNSPUNLKP-UHFFFAOYSA-N	486.034	2.279	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c(OC)c1	408650861	ADTXOTBTUMNPTL-KIXCERJESA-N	458.511	2.241	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1	408656760	IZGFBACDHMNMIB-UAADMILHSA-N	456.495	2.017	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)NCCc1ccccc1	408713790	XFALSHYDHXKIHJ-UHFFFAOYSA-N	489.575	2.116	0	40	JEAB	
COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(Br)cc2)cc1OC	409146675	UTUBVGYJHVFJLE-UHFFFAOYSA-N	457.346	2.104	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1OC	504170581	MWFVGEUONIDNNX-DUWWHKKTSA-N	461.518	2.173	0	40	JEAB	biogenic
COc1ccccc1CN1C(=O)N[C@@H](CC(=O)N[C@@H]2CCc3cc(OC)c(OC)cc32)C1=O	524733554	VJQQWAFCZWBKRY-MSOLQXFVSA-N	453.495	2.327	0	40	JEAB	
COCn1c(=O)c2c(nc(SC3=NCCS3)n2Cc2ccccc2C)n(COC)c1=O	801996	BIBFKPZEZUKACB-UHFFFAOYSA-N	461.569	2.119	0	40	JEAB	
COc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)Cc3ccco3)n2)cc1OC	903679	DATFGBIJVNKMNJ-UHFFFAOYSA-N	482.541	2.428	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n2[C@@H]1c1cccs1	2076349	OCQXYZNTOCNFAB-ZZODWALSSA-N	484.555	2.323	0	40	JEAB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1	9531564	FWHXLEUMPNFDMW-UHFFFAOYSA-N	491.654	2.281	0	40	JEAB	
O=C1CSc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)cc2N1	9634535	HOSATGKCGBFJCY-UHFFFAOYSA-N	457.577	2.366	0	40	JEAB	
CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)C(=O)O	9723092	IHHKFDVZVLHVRT-AWEZNQCLSA-N	468.519	2.429	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)CC1	9764177	UDEHLDGMCABDTR-QFIPXVFZSA-N	491.997	2.341	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2cc(OC)ccc2OC)n2nnnc2N1	10232370	MJECYYMKJFHZLY-FQEVSTJZSA-N	481.465	2.032	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N3)CC1	12390772	ZJTXOBBUYVCCKG-OAHLLOKOSA-N	473.917	2.267	0	40	JEAB	
O=C(CN1CCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)CC1)N1CCCCC1	12617818	XVWQMFGTNDUKOM-UHFFFAOYSA-N	485.635	2.343	0	40	JEAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	13114824	KQXSOWYVWXKXHV-PXDATVDWSA-N	481.574	2.163	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC2CCCC2)C(C)C)cc1	13502883	QSLQHJPWIIPNQO-OFNKIYASSA-N	479.643	2.364	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc4cc(OC)ccc4c3)C2=O)CC1	13930270	JDLSOVJTQGCMFB-RUZDIDTESA-N	467.522	2.417	0	40	JEAB	
CCn1cc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(OC(F)F)c(Cl)c3)CC2)c(C)n1	13960410	KJQWNOCJHMNAON-UHFFFAOYSA-N	491.948	2.411	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1c2ccccc2C[C@H]1C	14184831	GBKWILZQFNWKKM-SJORKVTESA-N	488.562	2.426	0	40	JEAB	
O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1	16639106	KINLTNWEHQQCHG-UHFFFAOYSA-N	474.583	2.040	0	40	JEAB	
O=C1CN(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c2ccccc2N1	21728483	FHAGIUVMEZEJCM-UHFFFAOYSA-N	493.589	2.196	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)CC1	22247260	VJQUNGXDPHUPBF-OAQYLSRUSA-N	489.594	2.194	0	40	JEAB	
O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCOCC1)Nc1ccc2c(c1)OCO2	22250145	ITFHTXYEHKYGDB-UHFFFAOYSA-N	454.888	2.107	0	40	JEAB	
O=C(CN1CCN(Cc2cc(=O)n3cc(Br)ccc3n2)CC1)Nc1cccc(F)c1	22792520	QWXUHVCNKJWCHQ-UHFFFAOYSA-N	474.334	2.352	0	40	JEAB	
CC1=C(C)[C@H]2C(=O)N(CC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)C=N[C@@H]2S1	28616887	FEMSOJWSNGYVIP-IAGOWNOFSA-N	456.977	2.382	0	40	JEAB	
C[C@H]1C[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C(=O)O1	32736368	HHPLHILYXKSQCW-MGPUTAFESA-N	462.499	2.197	0	40	JEAB	
C[C@H](OC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C	32774551	XFQBQOFVBLTNHX-QXSJWSMHSA-N	453.495	2.022	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	35388044	ITQZYLZFICUKKX-SFHVURJKSA-N	477.608	2.189	0	40	JEAB	
CCOc1ccc([C@H]2NC(=O)NC(CN3CCN(c4ccccn4)CC3)=C2C(=O)OC)cc1	57415418	BCXZXZXPVUYMBR-JOCHJYFZSA-N	451.527	2.084	0	40	JEAB	
CCn1cc(C(=O)N2C[C@@H]2C)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1	67338071	WPXQNGNEIYKUKZ-DKJAIQOISA-N	451.980	2.220	0	40	JEAB	
COc1cc2c3cnn(CC(=O)c4ccc5c(c4)OCC(=O)N5C)c(=O)c3n(C)c2cc1OC	95551878	RBXMMHOHQHLZGN-UHFFFAOYSA-N	462.462	2.144	0	40	JEAB	
C[C@@H](NC(=O)CN(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C)c1ccc2c(c1)OCCO2	104228894	AWULUYARHQGFSC-IAGOWNOFSA-N	466.538	2.331	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223077257	AMLNAZBYHXSWGK-FQEVSTJZSA-N	491.610	2.332	0	40	JEAB	
CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224510513	FNHNBYOTIQBUMG-IBGZPJMESA-N	485.606	2.453	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1N1C(=O)CCC1=O	225573053	GULVJAZPJPBYLO-UHFFFAOYSA-N	456.480	2.186	0	40	JEAB	
COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CCCCCC(=O)O)C(=O)[C@H]32)ccc1O	245241604	KOGGUYNXTYBXFR-ZOBUZTSGSA-N	478.548	2.387	0	40	JEAB	
Cc1ccc2nccc(N3CC[C@](O)(CN(C)C(=O)c4ccc(OCC(=O)O)cc4)C3)c2n1	257246945	IWRLEKXRZFASRD-DEOSSOPVSA-N	450.495	2.115	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCC	408593030	OFRUMTLNTUXOJO-IZZDOVSWSA-N	460.224	2.066	0	40	JEAB	
Cc1nccn1Cc1cccc(C(=O)N2CCC3(CCCCOCCNC(=O)[C@H](C)NC3=O)CC2)c1	643563970	PGVIZMSNRKCLAO-FQEVSTJZSA-N	495.624	2.284	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(S(=O)(=O)C1CCOCC1)CC2	1549168828	ZKIICKRAFDMEJM-OAQYLSRUSA-N	477.627	2.066	0	40	JEAB	
CC[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](CO)[C@@H]1CN1CCS(=O)(=O)CC1	1772594889	DQGQSZPVXHDPJD-ZTFGCOKTSA-N	463.522	2.287	0	40	JEAB	
CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1	538301	KYHFRCPLIGODFH-UHFFFAOYSA-N	475.336	2.082	0	40	JEAB	in-man
COCCN(C(=O)c1csc2c1CCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3425182	MFFUOWHYNXCCCT-UHFFFAOYSA-N	454.552	2.401	0	40	JEAB	
CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)NCCCN1CCOCC1	6193349	WYNPASGPVFHLJC-UHFFFAOYSA-N	489.686	2.277	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1OC	8879520	YUVYIOPAEJPJSZ-UODYQJQCSA-N	492.528	2.073	0	40	JEAB	biogenic
CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(C[C@H]1COc3ccccc3O1)c1ccccc12	9054078	PIWSHQUHLPJJDD-NYHFZMIOSA-N	452.492	2.028	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N1CCc2ccccc21	9467296	CQPZLKJUAJXQEU-KRWDZBQOSA-N	466.556	2.358	0	40	JEAB	
COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc(OC)c1	9630850	GIRSGPDMUCWYLR-UHFFFAOYSA-N	491.566	2.350	0	40	JEAB	
CCCn1c(=O)c2ccccc2n2c(SCC3=C(C(=O)OCC)[C@H](C)NC(=O)N3)nnc12	9633485	CLUOUDBCRKPWNT-LBPRGKRZSA-N	456.528	2.065	0	40	JEAB	
Cc1ccc(OC[C@@H](O)Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1C	10386152	ZOGIDORCTJXFEO-FQEVSTJZSA-N	477.565	2.145	0	40	JEAB	
COC(=O)c1ccc(C(=O)NCCNC(=O)c2nc(-c3ccc(Br)o3)no2)cc1	12417793	PTACRCGNRKSDAG-UHFFFAOYSA-N	463.244	2.039	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1	12568504	AREJJNFSCTURGF-VWLOTQADSA-N	498.605	2.117	0	40	JEAB	
CCCCN(C(=O)[C@@H]1CC(=O)N(c2ccc(CC)cc2)C1)c1c(N)n(CCC)c(=O)[nH]c1=O	12693415	WQMROGXDQPMYGJ-QGZVFWFLSA-N	455.559	2.277	0	40	JEAB	
O=C(CN1CCOCC1)N1CCN(Cn2nc(-c3ccco3)n(Cc3ccccc3)c2=S)CC1	12868667	QLBKUHASZLTIBQ-UHFFFAOYSA-N	482.610	2.156	0	40	JEAB	
CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)NC[C@@H](c2ccco2)N(C)C)c1)c1ccco1	13102822	BRUKGWFIXJVMSZ-PMACEKPBSA-N	474.583	2.487	0	40	JEAB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	13114793	BIIACBKRMYJTEK-XMSQKQJNSA-N	475.954	2.327	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(=O)n(C)c1=O	13150038	KVSJGVKPASBHNW-UHFFFAOYSA-N	495.565	2.055	0	40	JEAB	
CCOc1ccc(N(CC(=O)N2CCN(CC)CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	14412765	ZJMOUJFPZNLSEB-UHFFFAOYSA-N	491.610	2.462	0	40	JEAB	
O=C(CSc1nc(O)c(Cc2ccc(F)cc2)c(=O)[nH]1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	15958254	JXYVYWRDFJPUGJ-CVEARBPZSA-N	482.537	2.105	0	40	JEAB	biogenic
CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)O[C@@H](C)C(=O)N3CCNC3=O)c2)cc1	21602350	YQHMODIOAOUDQE-INIZCTEOSA-N	489.550	2.316	0	40	JEAB	
O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Br)N1CCN(CCN2CCCC2)CC1	22933539	BLBAYICRPHWBEN-UHFFFAOYSA-N	499.475	2.087	0	40	JEAB	
COCCNC(=O)CSc1nnc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)s1	23141873	ORIMZSPNWWIWFH-UHFFFAOYSA-N	489.545	2.374	0	40	JEAB	
O=S(=O)(c1ccc(Br)cc1)N1CCN(C[C@@H](O)COCc2cccs2)CC1	23388162	ZDVQBNVYEFIUKR-MRXNPFEDSA-N	475.430	2.395	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccc(O)cc4)CC3)cc2)CC1	30661339	WHMQEBZCGQANSV-UHFFFAOYSA-N	471.579	2.411	0	40	JEAB	
O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	38772735	LRDIVAFHFIPBGS-HXUWFJFHSA-N	487.578	2.010	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(CCCOCC(F)(F)F)CC1)C2=O	48260356	GOKYHQOPYYERAE-IIBYNOLFSA-N	476.540	2.236	0	40	JEAB	
COc1ccc(CCNC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1OC	58493075	FBKHXZPCSARZDO-UHFFFAOYSA-N	451.527	2.010	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3sccc32)C1	67694786	JXVNHJIFDXQYGW-QGZVFWFLSA-N	485.562	2.083	0	40	JEAB	
CCCNC(=O)Cn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C/C(=O)C(C)(C)C	96794469	WBJPXYCHEDRDIV-XZUNHOGQSA-N	452.523	2.262	0	40	JEAB	
COc1cc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc(OC)c1	101165685	FKUFPRXCLQHFSL-ZWKOTPCHSA-N	488.298	2.398	0	40	JEAB	
COc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1O	214298701	PFJXYSZDPTXQON-NTUHNPAUSA-N	457.302	2.058	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@@H](C)C(=O)NC)c1ccc2c(c1)OCCO2	222428533	YKXOZOAYAQHKSP-SFHVURJKSA-N	489.594	2.086	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)c2ccc(Br)cc2)cc1	224220669	ZKMXRQUXVOIHKJ-UHFFFAOYSA-N	463.375	2.057	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(Br)cc1	224714205	LEADGVLXKKFSTN-UHFFFAOYSA-N	496.427	2.364	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	225202048	VQTVABIMHWOIRP-KRWDZBQOSA-N	475.567	2.125	0	40	JEAB	
COc1cccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)c1	225474670	QSTMQIDSKKMMKB-UHFFFAOYSA-N	456.524	2.462	0	40	JEAB	
CC(C)C(=O)Nc1nnc(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)s1	225846732	GYWOWOGBQJFBGM-UHFFFAOYSA-N	487.361	2.424	0	40	JEAB	
CC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1	408660433	LLEJHVOGXREGRV-GOSISDBHSA-N	450.447	2.460	0	40	JEAB	
O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@@H]1CSC[C@H]1O	524731153	LOAZYIJBDDVONP-MZMPZRCHSA-N	455.488	2.342	0	40	JEAB	biogenic
CSCC[C@@H](N)C(=O)N1CCC2(CCCCNC(=O)c3ccccc3OC[C@@H](C)NC2=O)CC1	643561031	XVMDZMKUOKQVQY-UYAOXDASSA-N	490.670	2.173	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1	3288913	GNNUBRIRVVXLAT-ZDUSSCGKSA-N	467.931	2.489	0	40	JEAB	
O=C(O)CC[C@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	8789866	WAOXBBSUUZMITJ-YQYRJILISA-N	453.882	2.125	0	40	JEAB	biogenic
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)C1=O	8862169	LFAYKAQNRAUHID-XXBNENTESA-N	455.536	2.064	0	40	JEAB	
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)cc1	9057870	VUIMJEWWNNPEKR-SFHVURJKSA-N	495.623	2.408	0	40	JEAB	
COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(Cc3ccccc3)c(=O)n2C)cc1OC	9124603	OQMXSIDCBSDWPV-UHFFFAOYSA-N	475.549	2.415	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1	9223393	DHUIXSAHHONOSS-HNNXBMFYSA-N	459.524	2.437	0	40	JEAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1	9259779	TVWVWSCMINTFDL-VIZOYTHASA-N	477.832	2.483	0	40	JEAB	
CCN1CCN(C(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)CC1	9540614	XJUFILVSDLKARH-UHFFFAOYSA-N	483.594	2.063	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)C2CCN(C(C)=O)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1	9591562	CCYLQJHHLYKWBB-IBGZPJMESA-N	463.918	2.313	0	40	JEAB	
C[C@@]12CCC(=O)N1[C@H](C(=O)NCCN1C(=O)S/C(=C\c3ccc4c(c3)OCO4)C1=O)CS2	9595399	RFPSBHYZZFDAJO-NLNCFPGWSA-N	475.548	2.022	0	40	JEAB	
C[C@@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F	9634583	ILIDTOYJTAGUPC-SNVBAGLBSA-N	482.463	2.375	0	40	JEAB	
CN(C(=O)CN1CCCSc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9639779	SQGGEIVROSXLQA-UHFFFAOYSA-N	451.552	2.132	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(=O)c4ccccc4o3)CC2)c(C)c1	10022172	UPKGRLNQPRTSQK-UHFFFAOYSA-N	484.530	2.100	0	40	JEAB	
Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCCC(=O)NCC(=O)O)ccc12	11866866	GAGLQKXPXHLPNV-UHFFFAOYSA-N	466.490	2.087	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)NC(=O)N[C@H]1CC	12785737	KNXSKVLVHLCYKY-HNNXBMFYSA-N	474.901	2.260	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1	12798413	FZSHFNQKDMZBDM-LJQANCHMSA-N	459.524	2.058	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1)C1CCN(C(=O)[C@@H]2CCCN2)CC1	12879446	LGIZAGYWZSUFGA-GOTSBHOMSA-N	466.557	2.482	0	40	JEAB	biogenic
COc1ccc2c(C)c(CC(=O)NCCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(=O)oc2c1C	12882157	SKVKIAVEHNRVCJ-FQEVSTJZSA-N	480.517	2.279	0	40	JEAB	biogenic
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc2)C[C@H](C)O1	12898703	PGLKJHTXVMKUQK-IRXDYDNUSA-N	492.598	2.068	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	14129065	NBMXLWNWHYJKPY-GOSISDBHSA-N	487.578	2.177	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1S(=O)(=O)NC1CC1	17595308	USCYZROYGXRHEV-CQSZACIVSA-N	487.534	2.057	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@H]1c1ccc(OC)cc1OC	17832049	MODXVILWUBGVSY-GOTSBHOMSA-N	496.564	2.241	0	40	JEAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	19529497	MPENJQIIHZLFIZ-UKDJSQQHSA-N	468.506	2.484	0	40	JEAB	
CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	20245255	KIHKPRIMEGEUGJ-UHFFFAOYSA-N	450.536	2.463	0	40	JEAB	
CC[C@@H](C)NC(=O)COC(=O)c1cccc(NC(=O)C[C@@H]2SC(N(CC)CC)=NC2=O)c1	21329567	AKLMWVHZJNJGGC-PBHICJAKSA-N	462.572	2.427	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1	21817371	SADGJOGIQCAYPA-GOSISDBHSA-N	451.907	2.118	0	40	JEAB	
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1	23038493	DVNZDXYZLQNTEG-UHFFFAOYSA-N	461.437	2.399	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23469138	YPXRSZGWWXUHAB-LJQANCHMSA-N	452.555	2.293	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccccc3C)CC2)c(OC)c1OC	24134658	ORQIFJRRULTSND-UHFFFAOYSA-N	455.555	2.485	0	40	JEAB	
Cc1ccc([C@@H](CNC(=O)CCCN(C)S(=O)(=O)c2cccs2)N2CCOCC2)o1	25399907	CNGZHVBIHGWHTK-QGZVFWFLSA-N	455.602	2.240	0	40	JEAB	
Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(C)(C)N1CCOCC1	27307243	GWEQKKGXJHVKMT-UHFFFAOYSA-N	453.996	2.367	0	40	JEAB	
O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	35286978	WHIBLRXBXGZXPT-UHFFFAOYSA-N	483.034	2.397	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1	35336556	IJHRJIXEGXWVHV-UHFFFAOYSA-N	476.643	2.020	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	36386010	PGLXMCFTRCOLQD-MRXNPFEDSA-N	451.976	2.360	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)Nc1ccc2c(c1)OCO2	36400912	DTRDGDSAEXHQDP-UHFFFAOYSA-N	488.385	2.184	0	40	JEAB	
O=C(OCc1cc(-c2ccc3c(c2)OCCO3)on1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	36662514	AFDVWCZYLFFATE-UHFFFAOYSA-N	486.502	2.491	0	40	JEAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2c(OC)cccc2OC)c1	57315905	YFPHHHIMKZTPRC-UHFFFAOYSA-N	472.567	2.369	0	40	JEAB	
Cc1nc2n(c(=O)c1C)[C@H](CC(=O)NCCn1nc(-c3cccs3)n(C3CC3)c1=O)CS2	96096659	RSJMQFUKMXMJBR-OAHLLOKOSA-N	472.596	2.135	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C)CC2=O)cc1OC	138949051	MVZQRWBSHHIJFW-HNNXBMFYSA-N	489.912	2.341	0	40	JEAB	
Cc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C)C(=O)NCC(C)C)cc1	224191400	LWFOMLOUOJSJAA-SFHVURJKSA-N	471.579	2.329	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	225404087	BLQLIZKBKXZDSX-OAHLLOKOSA-N	484.981	2.255	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	225421744	DTOBLFQGEKRGHL-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1	225867402	LEPISADIUZHBQQ-UHFFFAOYSA-N	458.518	2.127	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)C2)cc1	260740024	LCTCKFQZEKTYEB-VGOFRKELSA-N	488.562	2.453	0	40	JEAB	
Cc1cc(Cl)ccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O	409023451	YBSBAJUOWREAEJ-UHFFFAOYSA-N	479.986	2.488	0	40	JEAB	
O=C1C[C@H](Cc2ccc(NC(=O)NCc3ccccc3CN3CCC[C@@H]3CO)cc2)C(=O)N1	1674904749	ZNZISKIOLGTCSF-RBBKRZOGSA-N	450.539	2.170	0	40	JEAB	
CCCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	930434	ISQIYRPACHCYTC-UHFFFAOYSA-N	469.611	2.417	0	40	JEAB	
CSCC[C@@H](C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O	9540428	GDTFULWYVPQALX-NRFANRHFSA-N	497.573	2.423	0	40	JEAB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1=O	9585133	ZATGEFXKGIHBBD-FQEVSTJZSA-N	468.963	2.174	0	40	JEAB	
Cc1ccc(S(=O)(=O)c2nc(SCC(=O)N3CCOCC3)sc2N2CCOCC2)cc1	9634234	NMXAMCKERFPNCG-UHFFFAOYSA-N	483.637	2.072	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)N3CCc4ccccc43)nc(-c3cccs3)nc2n(C)c1=O	11758294	PTUFOIGYNNHSEE-UHFFFAOYSA-N	465.560	2.437	0	40	JEAB	
O=C(NCc1cn2ccccc2n1)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1Br	12506365	PNUXOAFAMSZZSB-OAHLLOKOSA-N	493.383	2.484	0	40	JEAB	
CC[C@]1(C)NC(=O)N(NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)C1=O	12852418	QEJNDXSTBIKGSX-LCJITAHGSA-N	467.526	2.165	0	40	JEAB	
CN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1cnn(Cc2ccccc2)c1	13127523	PJYCULOAGXJRNM-UHFFFAOYSA-N	481.622	2.037	0	40	JEAB	
CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)cc1	14093952	ZZPGLACQYRSNRB-QFIPXVFZSA-N	494.520	2.399	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)C(=O)[C@H]2C)cc1	16046890	PFROGPDJAFHEQE-WIYYLYMNSA-N	469.563	2.368	0	40	JEAB	
Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)N2CCC(C)CC2)c1	17026623	RZYVKWIIRVBFND-UHFFFAOYSA-N	468.583	2.202	0	40	JEAB	
C[C@H](C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1C(=O)c2ccccc2C1=O	18108129	RTDDQAPJQLQAHN-MRXNPFEDSA-N	455.536	2.162	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)CC2)cc1	22533349	MEDUDLGSDMFIDL-UHFFFAOYSA-N	471.988	2.167	0	40	JEAB	
COc1cc(F)c(S(=O)(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1OC	23148521	MDRGQDLVGHVYAU-AWEZNQCLSA-N	477.514	2.449	0	40	JEAB	
Cn1c(=O)c2c(SCCCN3C(=O)c4ccccc4C3=O)nc(C(C)(C)C)nc2n(C)c1=O	24729601	PEBXJJJGISXSAT-UHFFFAOYSA-N	467.551	2.103	0	40	JEAB	
C[C@H](OC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)C(=O)Nc1ncccn1	32878918	FAHDMXFJARIEIN-ZDUSSCGKSA-N	451.464	2.222	0	40	JEAB	
NC(=O)[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1ccccc1	32879036	GAOBUTKXEIDWEI-CRAIPNDOSA-N	452.916	2.181	0	40	JEAB	
C[C@]1(c2ccccc2C(F)(F)F)NC(=O)N(CN2CCN(CC(=O)N3CCCCC3)CC2)C1=O	32935499	NOUFUKDVDOXMQQ-JOCHJYFZSA-N	481.519	2.060	0	40	JEAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2CCOC)CC1	57608712	XCQJWHGCMPXDEO-NRFANRHFSA-N	468.558	2.142	0	40	JEAB	
COc1ccc(NC(=O)C[C@@H](CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)O)cc1	71283305	LZXSNVSWCTZTHG-SFHVURJKSA-N	455.511	2.271	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1O	214669194	FQIIRMPLZISHMP-VGOFMYFVSA-N	457.302	2.058	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	222840078	LZZQZPZGMBGBOF-SFHVURJKSA-N	461.584	2.241	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222946220	WTODBMXRTHVTAX-NRFANRHFSA-N	459.568	2.209	0	40	JEAB	
COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)s2)cc1	224020238	HJPKGCVUMXBSST-UHFFFAOYSA-N	490.563	2.496	0	40	JEAB	
O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2cnnc(N3CCOCC3)c2)CC1	224329735	YRVNFCSRGCITFN-UHFFFAOYSA-N	452.342	2.348	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)s1	225605403	HNTNONMXZGPCHF-LBPRGKRZSA-N	458.587	2.213	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408659775	NBALQLADXKSJOD-SIPRGPJJSA-N	468.506	2.177	0	40	JEAB	
CNC(=O)C12CCCCN(C(=O)c3ccnn3C)CCOc3ccccc3C(=O)N(CC1)CC2	643574129	DAPYOAGAMLDGJY-UHFFFAOYSA-N	467.570	2.094	0	40	JEAB	
CCOC(=O)Cc1nnc2c(Nc3ccccc3I)nc3nonc3n12	3173861	SGURSENDSPCSGQ-UHFFFAOYSA-N	465.211	2.114	0	40	JEAB	
Cc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)c1	9303241	QDXWMAODJSQTGG-QFIPXVFZSA-N	472.423	2.227	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3nccs3)s2)cc1	9366189	PBMHKVRWFQTWKX-UHFFFAOYSA-N	484.610	2.228	0	40	JEAB	
COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)C1=O	9494136	VBZLNNPCKSVMTI-XMMPIXPASA-N	450.495	2.314	0	40	JEAB	
Nc1c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c(=O)[nH]c(=O)n1C1CC1	9713779	IFQDLMSQBHPGNU-OAHLLOKOSA-N	486.529	2.005	0	40	JEAB	
CCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(C)c(C)n23)n(C)c1=O	9829502	RHMNDPNVTFUVNX-UHFFFAOYSA-N	474.315	2.081	0	40	JEAB	
CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12	11866971	TUQRAKNQXONODX-UVNWJPITSA-N	456.539	2.393	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccc3c(c2)OCCO3)on1	11916056	IFKCPTYLBSHRDC-UHFFFAOYSA-N	471.491	2.386	0	40	JEAB	
O=C(NCCc1c[nH]c2ccccc12)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc(Cl)cc1	12080711	CVFOFJPSGJESOU-FQEVSTJZSA-N	454.914	2.095	0	40	JEAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CCOc2ccc(Br)cc2)C1=O	12619042	MRZCGZYZSCEXOK-LJQANCHMSA-N	457.288	2.271	0	40	JEAB	
CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12787852	QTHDPGSQAUYDJT-UHFFFAOYSA-N	497.595	2.117	0	40	JEAB	
COc1ccc(NC(=O)CCc2nc(-c3cccs3)no2)cc1S(=O)(=O)N1CCOCC1	12888730	JWXHUKPDJSWOQX-UHFFFAOYSA-N	478.552	2.399	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1	12896399	MLKWBGZGHULFHT-QFIPXVFZSA-N	484.578	2.355	0	40	JEAB	
CCCn1nc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc2c1=O	12912827	UMCTYSQJFULPSV-UHFFFAOYSA-N	454.552	2.094	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccccc2)cc1	13502910	DZNGKUCMIMYURF-UHFFFAOYSA-N	455.536	2.212	0	40	JEAB	
CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNS(=O)(=O)c1ccc(C)cc1	13502920	RNFFGSJLYVQMDN-UHFFFAOYSA-N	489.594	2.336	0	40	JEAB	
O=C(N[C@H](Cc1ccccc1)C(=O)O)C1CCC(CNC(=O)[C@H]2Cc3ccccc3CN2)CC1	13549615	JCCHNSQJGGOCAS-KBTIEJEYSA-N	463.578	2.436	0	40	JEAB	
C[C@H]1Oc2ccccc2N(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1=O	14120261	IPSPHIFNXKKHOZ-MRXNPFEDSA-N	477.970	2.377	0	40	JEAB	
CCn1cc(C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	16839120	FONFDFRDEBCPKQ-UHFFFAOYSA-N	498.587	2.233	0	40	JEAB	
O=C(NCc1ccco1)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1	22851591	YZIVLJZSHICOFB-QFIPXVFZSA-N	494.523	2.443	0	40	JEAB	
COc1cc([C@H](c2sc3nc(C)nn3c2O)N2CCC(C(N)=O)CC2)cc(OC)c1OC	23157979	RNEZXCDHLBTRBU-MRXNPFEDSA-N	461.544	2.117	0	40	JEAB	
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	23541810	AMZIGMCLCHLJMF-UNMCSNQZSA-N	487.503	2.230	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccc4c(c3)CCO4)CC1)C2=O	23701798	VGPKBJKLDJIUOQ-DWXRJYCRSA-N	468.598	2.403	0	40	JEAB	
CCOC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	95115761	XMLXGBKNGMFWHC-RNLGNXJRSA-N	475.545	2.288	0	40	JEAB	
CSCC[C@@H]1NC(=O)c2cc(NC(=O)CCCn3c(C)cc(O)cc3=O)ccc2NC1=O	96221819	LQXJEROVNDKZCG-SFHVURJKSA-N	458.540	2.085	0	40	JEAB	biogenic
COc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@@H]32)c(OC)c1	101168931	MIPJSYUMRIUNLL-RBUKOAKNSA-N	473.873	2.298	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)ccc1OC	222924666	GMPUZZLUIOMXMZ-LJQANCHMSA-N	462.524	2.307	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223565338	WYIDLKVFHYUATN-SFHVURJKSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224607552	QWKBAIXQWFPMKT-JOCHJYFZSA-N	475.611	2.447	0	40	JEAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1	224981933	PRSRCPYQSAESPZ-CQSZACIVSA-N	452.529	2.364	0	40	JEAB	
O=C(c1ccccc1CN1CCOCC1)N1CC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)CO2	257278029	OALYGKFMSAXUME-VWLOTQADSA-N	453.514	2.306	0	40	JEAB	
COc1cccc(CN2CC3(C2)[C@@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)n1	1549167592	QEKISWYNVZBJHK-HSZRJFAPSA-N	464.566	2.151	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(S(=O)(=O)c1cccnc1)CC2	1549168405	WGCUQYHJHJELBA-NRFANRHFSA-N	470.595	2.341	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1	631349	XZVJJXIXNBATLA-ZRELAVNMSA-N	480.542	2.434	0	40	JEAB	
CC(C)(C)n1nnnc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1	1373725	AHCVDBPKWBMPAX-QGZVFWFLSA-N	454.531	2.222	0	40	JEAB	
CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F	2254844	LPKLGOCTNJJASZ-OAHLLOKOSA-N	466.463	2.314	0	40	JEAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)n(-c2ccc(Br)cc2)c(=O)[nH]c1=O	2294202	FUKBHSSVWGUXPQ-OAHLLOKOSA-N	475.251	2.271	0	40	JEAB	
COCCNC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1	3297817	TYTPKBSWEFRRHR-UHFFFAOYSA-N	451.508	2.350	0	40	JEAB	
CC(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)Oc2ccccc21	8724285	OSZSOBOLRRGRHL-DEOSSOPVSA-N	479.558	2.487	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1	8908046	ACQHORFVJBHDBW-LBPRGKRZSA-N	450.542	2.393	0	40	JEAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C2=O	8938482	LNECQIZBOTWIBU-HXPMCKFVSA-N	456.952	2.030	0	40	JEAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)cc1	9183538	WBAUBJFSFHCTSA-ITICKHJUSA-N	470.572	2.495	0	40	JEAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F	9284165	JXFHYWJOJYXWAE-UWVGGRQHSA-N	455.414	2.101	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCc3ccccc3)nc(-c3cccs3)nc2n(C)c1=O	9411591	DYIYDJVLWLPLKP-UHFFFAOYSA-N	453.549	2.164	0	40	JEAB	
Cc1cc(-n2c(C)cc(C(=O)Cn3nc(C)c(S(=O)(=O)N4CCOCC4)c3C)c2C)no1	9415621	UZQJNGYOYWLYGB-UHFFFAOYSA-N	461.544	2.108	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)C(=O)NCCCc2ccccc2)CC3)cc1	9708538	LCJTZCUHFNWKAO-UHFFFAOYSA-N	485.606	2.084	0	40	JEAB	
O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(C2CCCCC2)CC1	9860380	FNSUMAKNBWNIDW-PMACEKPBSA-N	462.641	2.457	0	40	JEAB	
C[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccc(S(N)(=O)=O)cc1	12528080	UYCUETXBLGCGAD-CQSZACIVSA-N	476.580	2.306	0	40	JEAB	
CCN(CC)C(=O)CN(C)CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1	12772726	ZPGOFIKYEOEXSE-UHFFFAOYSA-N	452.621	2.379	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1	13030195	JQGRACKIXOQPLN-UHFFFAOYSA-N	462.572	2.015	0	40	JEAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC1)C2=O	13118063	MQHTWWLQYJOMNL-KOSHJBKYSA-N	474.627	2.330	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1	13120792	CHAXEJHJCHTPCY-UHFFFAOYSA-N	459.572	2.146	0	40	JEAB	
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2	13839242	CZOXMINWMNICNI-LONFEIEESA-N	451.866	2.500	0	40	JEAB	
CC1(C)CS(=O)(=O)N(c2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)C1=O	19797479	PHTQOLBINIRYOP-UHFFFAOYSA-N	485.562	2.076	0	40	JEAB	
COc1ccc(-c2nnc(S)n2CC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCOCC2)cc1	22686639	JNNIRNAVYMTGMK-NRFANRHFSA-N	483.594	2.441	0	40	JEAB	
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(Cc2ccc(Br)s2)CC1	24574503	IBPXYQUBUUKUGB-UHFFFAOYSA-N	477.384	2.248	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)sc(C(=O)NC)c1C	25831863	QPIGVVQSZGWFOM-QFIPXVFZSA-N	490.513	2.138	0	40	JEAB	
COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccc1OC(F)(F)F)C(=O)OC	31811911	QIMBSVKKIORREB-SUMWQHHRSA-N	470.404	2.070	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)CC2)c1C	40160239	SBDBYPZPQYCVOS-UHFFFAOYSA-N	469.563	2.293	0	40	JEAB	
COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)c1	57327699	JNYMLCYMZNGXGZ-UHFFFAOYSA-N	459.524	2.454	0	40	JEAB	
Cn1c(=O)c2cc(S(=O)(=O)NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)cnc2n(C)c1=O	62595240	USHYDGUXHLBCJW-FQEVSTJZSA-N	489.557	2.224	0	40	JEAB	
CCN1CCN(C(=O)c2nnc3sc(-c4cccc(I)c4)nn23)CC1	62702351	UGCQPLJAYKSBQO-UHFFFAOYSA-N	468.324	2.235	0	40	JEAB	
COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N2CCN(c3ccccc3OC)CC2)n1	71281297	BJAXNSUVNZAPCD-UHFFFAOYSA-N	452.486	2.415	0	40	JEAB	
CC(C)c1ccccc1OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	84630650	KTNVTFARBLDBID-LJQANCHMSA-N	476.595	2.327	0	40	JEAB	
C[C@@H](OC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	104244185	DFRIGQFLCYNRJR-VSZNYVQBSA-N	450.557	2.404	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(CN4CCOCC4)c3)CC2)cc1	108638200	HNXIRLLXFLBMLV-UHFFFAOYSA-N	487.622	2.245	0	40	JEAB	
CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CC(=O)O)C(=O)[C@H]54)[C@@H]32)cc1	170612481	PBKBQPGPUJJZBR-LBEPIXGISA-N	485.587	2.060	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223980525	ITNJEZKYPOAKFV-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224761817	BAUPNOVYCBSFFK-GOSISDBHSA-N	489.594	2.433	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc2c(c1)OCO2	224820825	LWKNYFXLERPWLP-UHFFFAOYSA-N	459.568	2.484	0	40	JEAB	
C[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225159627	PTZBXTFCCVNKLX-GOSISDBHSA-N	474.579	2.477	0	40	JEAB	
COc1ccc(OCCN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@H]3CS(=O)(=O)C[C@H]32)cc1	230095361	NTXBXKXWUBPQID-UXHICEINSA-N	480.970	2.250	0	40	JEAB	
CCCn1cc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)cn1	585285549	LGVPVRUWUFKZKZ-XMMPIXPASA-N	490.988	2.486	0	40	JEAB	
CCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)N3CCC[C@H]3CO)[C@H](O)CC[C@H]2[C@]1(C)CO	4236708	JMLCTRGZCMWPMW-DNMTXPOLSA-N	454.608	2.050	0	40	JEAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1	8425831	ZTFWHGJFDYRARV-PRWBYUBPSA-N	482.514	2.325	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)NC(=O)Cc1ccccc1	8884444	KVTISBWDKGFHRI-HXUWFJFHSA-N	466.943	2.072	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	9699571	HBDDFOYPDFNSDH-OAHLLOKOSA-N	469.560	2.403	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)C[C@H](C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	10708145	QGRMFJQZANFZLA-SFHVURJKSA-N	471.602	2.416	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)NCC1(N(C)C)CCCCCC1)c(=O)n2Cc1ccccc1	12531805	LXLMEMBZZYLUIO-UHFFFAOYSA-N	480.613	2.199	0	40	JEAB	
O=C(NC[C@@H](c1cccs1)N1CCOCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	12907367	JWIVNZQZTORGHF-IBGZPJMESA-N	488.635	2.099	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1=O	12936427	SFXKSGHRTMYCOT-AREMUKBSSA-N	496.633	2.382	0	40	JEAB	
C[C@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	14255174	HGZZNIZPPOLLCK-AWEZNQCLSA-N	475.552	2.272	0	40	JEAB	
CN1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1	14867824	BBRJOPKTWCACIA-UHFFFAOYSA-N	474.402	2.186	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2-c2ccc(C)cc2)cc1	15275359	KHMOMUHKZIKXOA-UHFFFAOYSA-N	492.561	2.206	0	40	JEAB	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)c1	17892791	RIWRFYMIBQHYJK-UHFFFAOYSA-N	482.942	2.342	0	40	JEAB	
Cc1nc(SCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n(C[C@@H]2CCCO2)c1C	19423407	WPJUCQXAOYFOOR-NRFANRHFSA-N	492.667	2.445	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccccc2F)CC1	19973269	WRBIYACKRZZMGD-QHCPKHFHSA-N	493.543	2.220	0	40	JEAB	
COC(=O)c1sc2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]c(=O)c2c1C	21548628	DZWYXNQGDZRLKS-UHFFFAOYSA-N	456.524	2.126	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	22624134	GCMHORRCLSCEPJ-UHFFFAOYSA-N	464.463	2.079	0	40	JEAB	
O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	23732912	HRXCUWJEKKPKMM-UHFFFAOYSA-N	476.418	2.094	0	40	JEAB	
CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21	23935280	FEJRNDWROCQGGY-UHFFFAOYSA-N	459.572	2.248	0	40	JEAB	
COc1ccc(CN(C)C(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1OC	30856277	BMHBEMRDTRLBFN-UHFFFAOYSA-N	452.529	2.146	0	40	JEAB	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1	30963081	QAQOLAMCLLRJRV-DEOSSOPVSA-N	482.606	2.365	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NC[C@H](c1cccs1)N1CCOCC1	32721178	KEJQCYULNWRCMU-QGZVFWFLSA-N	458.005	2.260	0	40	JEAB	
CSc1ncccc1C(=O)N1CCC(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1	44001650	WOETUDGHWMCIRD-UHFFFAOYSA-N	476.624	2.336	0	40	JEAB	
CC[C@H](Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)c1ccc2c(c1)n(C)c(=O)n2C	57730831	ZBFYZMATTGQJPT-GOSISDBHSA-N	461.522	2.318	0	40	JEAB	
CC(C)(C)OC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1	62577333	WMVJERQMBXSZJU-UHFFFAOYSA-N	497.595	2.145	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)C1	67219245	BUYPVFDQJOCRLG-MRXNPFEDSA-N	494.483	2.154	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H]2[C@@H]3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)[C@@H]24)O3)CC1	101426288	SSFUJXVYTPCDRT-DMEDLEQBSA-N	497.573	2.393	0	40	JEAB	
COc1cc(C)c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1C	223454318	PPKKTTCVRSAXDL-UHFFFAOYSA-N	467.613	2.357	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O	225666898	NFAMIOFBZPYOPT-UHFFFAOYSA-N	451.520	2.387	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CC(=O)O)C(=O)[C@@H]43)[C@H]12	245234851	FBFLAKLJZPCBTA-NDNSINMDSA-N	456.545	2.303	0	40	JEAB	
O=C(CN1CCN(Cc2ccccc2)C[C@H](Cc2cnccn2)C1)Nc1ccc2[nH]c(=O)[nH]c2c1	257249917	JKGGGCXZQNKICD-FQEVSTJZSA-N	471.565	2.261	0	40	JEAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2)cc(C(=O)OC)c1	408584176	MRQQKKYHANVSMK-UHFFFAOYSA-N	478.523	2.212	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccc(F)cc1	408619276	HBBAIHCOQQIJQC-UHFFFAOYSA-N	479.574	2.177	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1NC(=O)N1CCN(C(=O)c2ccccn2)CC1	509904990	MLZXAACAOBYRAP-UHFFFAOYSA-N	459.572	2.409	0	40	JEAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)Cc2ccccc2F)CCO1)N1CCOCC1	585286200	XIOBDIFPUVDEEU-VWLOTQADSA-N	474.504	2.433	0	40	JEAB	
CC(C)N1CCN(C(=O)CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)CC1	643576287	ZUSLUGRWNSBNJX-UHFFFAOYSA-N	481.597	2.193	0	40	JEAB	
CC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(=O)c2ccccc2F)CC1	643913202	KLWLHUUJKCJAFA-WXFUMESZSA-N	482.593	2.080	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1cccc(I)c1	2642965	VQMYUBUKSFLUOY-LJQANCHMSA-N	477.258	2.460	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)c1snc(C(N)=O)c1N	6905044	GJSZBWCTCSKGNV-FQEVSTJZSA-N	499.568	2.152	0	40	JEAB	
CCOc1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1	9580554	XQKVEYFUQOXULE-UHFFFAOYSA-N	491.566	2.028	0	40	JEAB	
C[C@H](OC(=O)[C@H]1Cc2ccccc2S1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	10908091	ICUWBRCZJBMQOM-MGPUTAFESA-N	476.576	2.295	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc2c(cc1Cl)OCCCO2	11005487	OBCWTJATHGPYIM-UHFFFAOYSA-N	455.920	2.113	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)C1=O	12567389	FSSIRBLWRSIARZ-SANMLTNESA-N	499.531	2.016	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21	12594908	RBJVATUBYUMSKP-UHFFFAOYSA-N	451.552	2.245	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c(OC)c1	13567077	GWDIVZVVXMGLTO-UHFFFAOYSA-N	450.513	2.051	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(C)c(C)c3)CC2=O)cc1OC	13856703	DYFQXEYDBPTYSZ-GOSISDBHSA-N	454.479	2.240	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1	14232283	TZBXXTKBWTZSKB-AEFFLSMTSA-N	472.567	2.189	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(Cl)s3)c2)CC1	15280502	KZQWUXROOJQRKE-UHFFFAOYSA-N	470.956	2.294	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	16021345	IFPSCLKSZIJMIC-FAODYONGSA-N	471.872	2.265	0	40	JEAB	
CCN(c1ccc(OCC(=O)NCCCN2CCOCC2)cc1)S(=O)(=O)c1ccccc1	19937950	NRHREJSERFSQGH-UHFFFAOYSA-N	461.584	2.119	0	40	JEAB	
CCCNS(=O)(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC	20033280	QNSWLWIZDXBIDX-UHFFFAOYSA-N	495.623	2.098	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)c1	22250370	PUPOXDVVAVEEJV-UHFFFAOYSA-N	467.931	2.337	0	40	JEAB	
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)Oc2ccccc21	26112874	ZADAMUNLAVUGFF-KKSFZXQISA-N	473.551	2.151	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4c(C)cccc4C)c(=O)c3s2)C1	33141235	WUJVKJFKPICLID-MRXNPFEDSA-N	468.583	2.461	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CC(=O)N3)C1	36069603	NBIVQWCETDHHSL-YPMHNXCESA-N	491.907	2.406	0	40	JEAB	
O=C(N[C@@H](c1ccc2c(c1)OCCO2)C(F)(F)F)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1	40051025	VZAYXAWPSPMUQU-INIZCTEOSA-N	462.384	2.224	0	40	JEAB	
COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c(OC)c1	57477078	GGVXOZNWYICFHC-UHFFFAOYSA-N	472.523	2.367	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CC1	95356700	LMLCYLUBCABWIZ-HHHXNRCGSA-N	477.609	2.166	0	40	JEAB	
COc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1	224105750	ZKSGLJKBDYTNEP-UHFFFAOYSA-N	454.932	2.178	0	40	JEAB	
C[C@]1(O)CC2(CCN(C(=O)c3ccc(CN4CCCCC4)cc3)CC2)OC[C@@H]1n1ccc(O)nc1=O	257300549	RUSBKWLBMZSLNA-NVQXNPDNSA-N	496.608	2.322	0	40	JEAB	
O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc2nc(O)[nH]c2c1	408544003	RHKACXIHPYNVND-UHFFFAOYSA-N	478.538	2.186	0	40	JEAB	
NC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)C1	409140493	DYUNGJMJGRFKDU-NSHDSACASA-N	450.264	2.444	0	40	JEAB	
CC(C)CN(C(=O)CS(=O)(=O)Cc1coc(-c2ccc(F)c(F)c2)n1)[C@@H]1CCS(=O)(=O)C1	520661390	YYCHAOQGRWVJAB-MRXNPFEDSA-N	490.550	2.206	0	40	JEAB	
COCC(=O)N1CCCN(C)CCN(C(=O)c2noc(C)c2CN(C)C)Cc2ccccc21	643554266	FKSNYIVIVNTUKA-UHFFFAOYSA-N	457.575	2.002	0	40	JEAB	
CCn1c(O)nc2cc(C(=O)N[C@@H]3CCN(Cc4cc(OC)cc(OC)c4)C3)ccc2c1=O	1545471294	AAVCMRFAWAYMGT-QGZVFWFLSA-N	452.511	2.144	0	40	JEAB	
COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)ccc23)cc1	2125751	MOGJMKNVKKYBEU-DEOSSOPVSA-N	482.489	2.189	0	40	JEAB	biogenic
Cc1nn(C)cc1-c1cc(C(F)(F)F)n2nc(C(=O)N3CCN(c4ncccn4)CC3)cc2n1	2781432	PSQPMDYXBTVOJQ-UHFFFAOYSA-N	471.447	2.209	0	40	JEAB	
NC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc(C(N)=O)c1	3389080	BIVQWRMQMIMVAH-UHFFFAOYSA-N	454.487	2.348	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	3392999	IKHOHOXPQISKHS-UHFFFAOYSA-N	460.508	2.443	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1OC	4082595	KTIPZZPYGNRLOR-IBGZPJMESA-N	493.516	2.493	0	40	JEAB	
CC(=O)O[C@@H]([C@H](O)C(SCc1ccccc1)SCc1ccccc1)[C@H](O)[C@H](O)CO	4721297	WXNPKRCDFFIIGT-MXEMCNAFSA-N	452.594	2.186	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1	9190940	SQCNUZMDEDBBJO-QGZVFWFLSA-N	483.525	2.446	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cccc(Cl)c1	9284144	ZDMQSUAMTLXUTE-UHFFFAOYSA-N	465.959	2.450	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCc3ccc4c(c3)OCO4)CC2=O)cc1	9465138	QVKRKKDLWHVZQO-QGZVFWFLSA-N	473.551	2.115	0	40	JEAB	
COc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)C2=O)cc1	9496086	YNVMJSGSLVEQDD-NRFANRHFSA-N	471.579	2.259	0	40	JEAB	
CC(C)CCN(C(=O)Cn1c(=O)oc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9882099	NWUNUZSEZDXRKD-UHFFFAOYSA-N	477.521	2.154	0	40	JEAB	
CN(CCS(=O)(=O)N[C@H](c1ccc(F)cc1)c1nccn1C)S(=O)(=O)c1ccc(F)cc1	10517840	POIGEWWRIIWBEX-LJQANCHMSA-N	484.550	2.028	0	40	JEAB	
COc1ccc(-c2nc(SCC(=O)Nc3cccc(OC)c3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1	11758136	DKNIKWOKJLZQTR-UHFFFAOYSA-N	493.545	2.442	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2F)cc1	12472540	JNBALWWWDXOPCY-LBPRGKRZSA-N	471.514	2.324	0	40	JEAB	
O=C(NCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccccc1	12748548	PMWWSIDHRYPYTI-KRWDZBQOSA-N	494.411	2.396	0	40	JEAB	
CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13499408	DDWQJYFTXJHBNT-FPOVZHCZSA-N	498.584	2.191	0	40	JEAB	
COC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)CC1	20453203	GIWPWQLUQTZXBY-UHFFFAOYSA-N	460.955	2.433	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C)CC2)c1	24469809	XMCDNAAGFNOZIR-UHFFFAOYSA-N	499.593	2.318	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC[C@@H]3CNS(C)(=O)=O)CC2)cc1	30584008	JYNJJRLCXUMSKN-HXUWFJFHSA-N	485.672	2.141	0	40	JEAB	
COCCN(C(=O)CCCc1nc2ccccc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32994555	GYVULBZPWODQCN-UHFFFAOYSA-N	459.572	2.387	0	40	JEAB	
COc1ccc(CCN(Cc2cnn(C)c2)S(=O)(=O)c2cnn(C(F)F)c2)cc1OC	36615250	UUFCJOFQZUNTQK-UHFFFAOYSA-N	455.487	2.463	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2cccc(OCCN(C)C)c2)C(C)C)cc1	40151654	MNEMAMHRBPLFAZ-QFIPXVFZSA-N	463.600	2.255	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)CC1	57494608	FSJYJAPAMKWZEI-UHFFFAOYSA-N	473.526	2.463	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NCc3ccco3)CC2)cc1	101455715	PHGHSIFERCVAIU-QRVBRYPASA-N	461.584	2.494	0	40	JEAB	
COc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C)C(=O)N3CCCCC3)CC2)cc1	101484571	HCSJOIISOPMVTN-GBESFXJTSA-N	465.616	2.297	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1cccnc1)c1ccccc1)S(C)(=O)=O	223331606	DQLUKIKAPRTVBI-XMMPIXPASA-N	480.590	2.359	0	40	JEAB	
O=C(NCCN1CCN(c2ccccc2)CC1)N1CCN(CC(=O)N2CCCc3ccccc32)CC1	518239833	OIFRSMFFDIHNNX-UHFFFAOYSA-N	490.652	2.115	0	40	JEAB	
COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CNC(=O)Nc4cccc(Cl)c4)[C@@H](O)[C@H]3O2)cc1	604381069	CXUJSPDFRDTSIJ-XCWFNORRSA-N	489.956	2.462	0	40	JEAB	biogenic,in-vitro
CCOC(=O)Cn1nnnc1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1	927885	FZULFRSEXZKNNM-UHFFFAOYSA-N	454.531	2.421	0	40	JEAB	
O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccc2Cl)CC1	3328934	KFIIXRBOZJOXEP-UHFFFAOYSA-N	467.950	2.462	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3349247	GSPUQDSRVNABMZ-UHFFFAOYSA-N	496.589	2.466	0	40	JEAB	
COc1cccc(CN(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)c1	4340482	CGKXLDNJSGUUBA-IBGZPJMESA-N	458.515	2.034	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O	8862171	LFAYKAQNRAUHID-CVDCTZTESA-N	455.536	2.064	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1	9119583	OZLDOJFQWSKNLL-NYYWCZLTSA-N	483.590	2.272	0	40	JEAB	
COCCn1cnc2c1c(=O)n(Cc1cc(=O)oc3cc(OC)ccc13)c(=O)n2Cc1ccccc1	9224067	FPTCQCNYJDSHGI-UHFFFAOYSA-N	488.500	2.218	0	40	JEAB	
COc1ccc(-n2ccn(CC(=O)Nc3ccc(Br)cc3)c(=O)c2=O)cc1OC	9405631	QZEKFZVTSDECFW-UHFFFAOYSA-N	460.284	2.418	0	40	JEAB	
Cc1ccc(NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)cc1S(=O)(=O)N1CCCCC1	9459897	OZBCGILCFOWTAW-UHFFFAOYSA-N	496.589	2.180	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)n2C)cc1OC	9615070	FSEJYIKGKAPLMZ-UHFFFAOYSA-N	468.539	2.421	0	40	JEAB	
COc1ccc(OCCN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3ccccc32)cc1	9925752	MIMYGBAZYKZUKI-JOCHJYFZSA-N	454.508	2.276	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1	9945526	GVUYXCQKCRNERU-UHFFFAOYSA-N	494.927	2.008	0	40	JEAB	
COC(=O)C1CCN(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1	10072353	DAFMJCAXYAXPBP-UHFFFAOYSA-N	460.508	2.056	0	40	JEAB	
COc1ccc(N(CC(=O)N2CCN(C=O)CC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl	10283388	IOOQKRDAYCPVLH-UHFFFAOYSA-N	465.959	2.153	0	40	JEAB	
O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(c3cnccn3)CC2)CC1	11545022	RDCNRKNZIJATLP-UHFFFAOYSA-N	458.360	2.440	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	12531078	IOXCOKBYUICSQW-NHYWBVRUSA-N	459.307	2.485	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1	12684451	VDAKCKLNBZVFFE-UHFFFAOYSA-N	451.570	2.122	0	40	JEAB	
O=C(CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1)Nc1ccc(F)cc1	12930078	PQCRCRKRMIQYGH-UHFFFAOYSA-N	491.361	2.491	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2N)cc1	13129504	PYBYUAZCQHQIIW-SFHVURJKSA-N	468.539	2.002	0	40	JEAB	
O=C(CN(c1cccc(S(=O)(=O)N2CCCC2)c1)S(=O)(=O)c1cccs1)NC1CC1	13138232	VMZJEGAJQKRIEG-UHFFFAOYSA-N	469.610	2.007	0	40	JEAB	
C[C@H](NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(S(C)(=O)=O)cc1	14246317	BKSHGKFHMNCOBZ-DOTOQJQBSA-N	475.592	2.128	0	40	JEAB	
CCCCCc1nnc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc23)s1	14714680	CLAAFVDVGYRUMM-UHFFFAOYSA-N	491.595	2.386	0	40	JEAB	
O=C(OCc1cc(=O)n2ccccc2n1)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	16686957	HLDAIDOMXDMTQP-INIZCTEOSA-N	477.926	2.162	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Nc1cc(Cl)ccc1F	19077275	IIDPXTFWUFHYBF-UHFFFAOYSA-N	469.951	2.429	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1N	19419325	CVSCTYVBWXSTOU-UHFFFAOYSA-N	452.514	2.484	0	40	JEAB	
Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c12	19822798	PZGNPPYMBXXXHY-NRFANRHFSA-N	458.628	2.414	0	40	JEAB	
CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(Cl)c2)CC1	19961886	QEYJHMXFWRXLCG-HSZRJFAPSA-N	498.027	2.380	0	40	JEAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1	20638801	NSIIVCOZGHWMBA-QFIPXVFZSA-N	484.000	2.126	0	40	JEAB	
O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCC1(N2CCOCC2)CCCCC1	22793680	GXEPGJUPTBKNSP-UHFFFAOYSA-N	492.064	2.047	0	40	JEAB	
COc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@](C)(c3ccc(OC)cc3)C2=O)cc1	23819533	KYLHECCTYVHDQJ-LFVRLGFBSA-N	455.467	2.041	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)CC1	26113022	ISKCBESALGVDQB-OAQYLSRUSA-N	473.551	2.085	0	40	JEAB	
NC(=O)c1cc(NC(=O)CCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc(C(N)=O)c1	26540520	DDEXJEUILLSNJY-UHFFFAOYSA-N	472.567	2.239	0	40	JEAB	
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1	32737927	AMNAUDXGKVVCCR-OPAMFIHVSA-N	485.566	2.219	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	35388042	ITQZYLZFICUKKX-GOSISDBHSA-N	477.608	2.189	0	40	JEAB	
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	40165204	ZFFFJLDTCLJDHL-JQYCEVDMSA-N	496.641	2.304	0	40	JEAB	endogenous,in-man
CC(C)C(=O)NC[C@@H]1CCCN(C(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)C1	58264375	NVESUVPOSRVWCX-BVZFJXPGSA-N	454.571	2.386	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)N[C@H]1CCc2ccccc21	65101380	HKIVRRJPHLYPEZ-IBGZPJMESA-N	492.605	2.152	0	40	JEAB	
CNS(=O)(=O)c1cc(/C=C/C(=O)Nc2c(C)nn(C)c2Oc2cccnc2)ccc1OC	72301204	PXXOWBTZNXFGLP-CSKARUKUSA-N	457.512	2.484	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc(C)c1C	101884803	DFODPKSEZVMJJY-ZIAGYGMSSA-N	450.513	2.199	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)c1	222774633	NZVDUTSTLMPAIL-UHFFFAOYSA-N	481.596	2.014	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223576774	AYXAXTDWSONHKK-SFHVURJKSA-N	489.594	2.086	0	40	JEAB	
COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)c(OC)c1OC	223785548	WZQVTVSYDSVZRH-UHFFFAOYSA-N	454.570	2.371	0	40	JEAB	
CN1CCN(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)[C@@H](c2ccccc2)C1	245224942	INRCNXQHAVBQKT-LEWJYISDSA-N	476.668	2.254	0	40	JEAB	
CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)N(CC(=O)Nc2ccc3c(c2)nc(C)n3C)[C@H]1c1ccccc1	257282530	OUCICBHXMPOUEW-RSEQLOHWSA-N	476.581	2.229	0	40	JEAB	
Cc1cc(Nc2cccc(C(=O)N3CC[C@H](n4cc(C)c(O)nc4=O)[C@@](C)(O)C3)c2)nc(C)n1	257296305	RCDXZFYLQWXZIG-CYFREDJKSA-N	464.526	2.246	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCCCN1CCOCC1	408593768	ODXCFXBDYVGEKL-UHFFFAOYSA-N	467.975	2.358	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCN1CCOCC1)c1ccc(C)cc1	408624321	SHXMRTBUXVNJBY-UHFFFAOYSA-N	475.611	2.346	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)c(C(=O)OC)c(C(=O)OC)cc12	983952	QKPNCHMYQMLWJS-UHFFFAOYSA-N	459.842	2.371	0	40	JEAB	
CC(C)N(C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1)C(C)C	1222972	XCLMTXDBZQDTGX-UHFFFAOYSA-N	461.563	2.359	0	40	JEAB	
COc1cccc(-n2c(S[C@H](C)C(N)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	3341363	UOVANXPNBNKYHS-CYBMUJFWSA-N	461.569	2.159	0	40	JEAB	
COc1ccc(CN(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	4411545	SCBCYNHAMMMOGL-IBGZPJMESA-N	458.515	2.034	0	40	JEAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C)c(Br)c3)C(=O)[C@H]12	9356237	JLMMDRVTXHWKNK-OLPIVMHESA-N	464.268	2.023	0	40	JEAB	
O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	9491782	VUJLPTDNSNDVIX-UHFFFAOYSA-N	474.568	2.273	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(-c3ccc(Cl)cc3)nc2n(C)c1=O	9517516	GWAXEHJHOKWRBI-UHFFFAOYSA-N	471.926	2.349	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1	9671681	CTZIJYGVPUQJBU-KRWDZBQOSA-N	477.970	2.348	0	40	JEAB	
O=C(CCc1nc2ccccc2[nH]c1=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1	9984735	XCMYXMJNUWYXQE-UHFFFAOYSA-N	463.538	2.168	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C)c(OC)c3)CC2)cc1	10444774	RHUDAMXTDKCPKN-UHFFFAOYSA-N	460.552	2.256	0	40	JEAB	
CCCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl	12639213	DVAYQDSOKSNLRK-UHFFFAOYSA-N	467.357	2.117	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1	12753434	VSOHAGCOONYNPR-OAQYLSRUSA-N	455.536	2.077	0	40	JEAB	
COc1cc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OCC(=O)N1CCOCC1	13097222	GTNHMMJPLZYBHM-YVLHZVERSA-N	466.446	2.006	0	40	JEAB	
CCOc1ccc(NC(=O)c2ccc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)cc1	14140846	CFGWCCUBRVCCLK-IBGZPJMESA-N	498.561	2.442	0	40	JEAB	
O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cccnc2Cl)CC1	14253868	OXHPDVCNSPKTCD-UHFFFAOYSA-N	469.894	2.449	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)Nc1ccc(N2CCN(C)CC2)nc1	14520806	FIACATQZXJAYGD-FQEVSTJZSA-N	491.683	2.489	0	40	JEAB	
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	15910094	YAHKGBBZMLGHEA-UHFFFAOYSA-N	469.519	2.498	0	40	JEAB	
NC(=O)[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1ccccc1	32879029	GAOBUTKXEIDWEI-YJBOKZPZSA-N	452.916	2.181	0	40	JEAB	
CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2N2CCN(Cc3ccccc3)CC2)cc1	36596932	KQEAUQQNIUJAOS-XZOQPEGZSA-N	462.637	2.006	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N1CCN(CCCOCC(F)(F)F)CC1)C2=O	48260358	GOKYHQOPYYERAE-HRAATJIYSA-N	476.540	2.236	0	40	JEAB	
O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc2[nH]c(CN3CCOCC3)nc2c1	48365858	GNZSGVFJFNUBHW-UHFFFAOYSA-N	455.902	2.413	0	40	JEAB	
Cc1ccc(-n2cnnc2SCC(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)cc1Cl	58407028	LSOXNUIJSZFOOQ-GOSISDBHSA-N	463.007	2.262	0	40	JEAB	
COc1cccc(N2CCN(S(=O)(=O)c3cc4[nH]c(=O)[nH]c4cc3Br)CC2)c1	64976667	MQWZZYYXIYSOJL-UHFFFAOYSA-N	467.345	2.138	0	40	JEAB	
COCCN(CCOC)C(=O)C(C(=O)N(CCOC)CCOC)C12CC3CC(CC(C3)C1)C2	89410487	UGJUAYCHKRFPPD-UHFFFAOYSA-N	468.635	2.062	0	40	JEAB	
COc1cc(/C=C2/SC(=O)N(CCNC(=O)[C@H](C)n3cncn3)C2=O)ccc1OC(F)F	96998242	LMJUZDXWULIXIR-UXYFDLPDSA-N	467.454	2.302	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224066066	HJQPOVCYLSCNPD-SFHVURJKSA-N	491.610	2.066	0	40	JEAB	
CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3ccc(F)cn3)CCO2)CC1	257236131	HAXQTHAVHNKBSF-DEOSSOPVSA-N	460.525	2.174	0	40	JEAB	
CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC[C@H]21	257296253	RBXITTKEWBTSED-WOIUINJBSA-N	451.502	2.270	0	40	JEAB	
COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)S(C)(=O)=O	408602992	DRGGKIFFLJPTFT-INIZCTEOSA-N	461.540	2.009	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)c1	408662715	PGSLLLREBDHEKL-AWEZNQCLSA-N	458.467	2.256	0	40	JEAB	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1	2486886	NQVSCAVSZCTGMQ-JOCHJYFZSA-N	483.406	2.114	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O	3324286	XPJBPOTZKRQEJC-RMKNXTFCSA-N	453.417	2.243	0	40	JEAB	
COc1ccc(CC(=O)Nc2nc3c(s2)CCCC3)cc1S(=O)(=O)N1CCOCC1	3503961	MNGXFRXJHPIIHF-UHFFFAOYSA-N	451.570	2.233	0	40	JEAB	
C[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)c1ccccc1	8876842	RQKSAKPEGYTDID-JKXQAPCPSA-N	453.564	2.390	0	40	JEAB	biogenic
CCn1cc(C(=O)NCCCCCC(=O)NCCCN(C)C)c(=O)c2cc3c(cc21)OCO3	9304156	RNTQSSIKYWSWMZ-UHFFFAOYSA-N	458.559	2.108	0	40	JEAB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	9442282	ZBVOALVDNKKIOD-HNNXBMFYSA-N	479.489	2.118	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(Cl)cn1	9444374	NGEQYAVABWZQRH-ZDUSSCGKSA-N	483.930	2.135	0	40	JEAB	
CN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1csc(-c2cccs2)n1	9587067	OKKNIYJCCPYYKG-UHFFFAOYSA-N	496.618	2.447	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(NC(=O)CCCn3cnc4c(C)cccc4c3=O)CC2)cc1	9677713	UFPBMSOCSVAXRN-UHFFFAOYSA-N	498.605	2.463	0	40	JEAB	
O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(c2ccccn2)CC1	9817042	PGQQJKNSOMDKED-UHFFFAOYSA-N	455.518	2.226	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1	12342407	RSOPZNFQHHVYGN-UHFFFAOYSA-N	466.581	2.206	0	40	JEAB	
O=C(CSc1nnnn1C1CCCCC1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	12812647	XWBFJFCWLQBYRX-LFIBNONCSA-N	476.628	2.415	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CN1Cc1ccccc1Cl	13010108	GMBXURTYOPLHHM-KRWDZBQOSA-N	479.961	2.361	0	40	JEAB	
CCCCc1nnc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1	13010990	LFJYGQUQFRECMJ-UHFFFAOYSA-N	454.574	2.091	0	40	JEAB	
COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCC(C)(C)N2CCOCC2)c1OC	13109056	XDCYMPGFCPSXOB-UHFFFAOYSA-N	495.573	2.484	0	40	JEAB	
CC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1OC	13502867	GUQVYWYJHBFDMZ-QUCCMNQESA-N	489.594	2.081	0	40	JEAB	
CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3Br)o2)C1=O	14200748	NEJOBNOITSBFOW-INIZCTEOSA-N	454.306	2.343	0	40	JEAB	
O=C(Nc1nc2c(s1)CCCC2)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12	16045711	XSRKDJVYCCVNCZ-UHFFFAOYSA-N	474.564	2.137	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)c1	20030856	PZHOENDSYDIJFV-UHFFFAOYSA-N	493.651	2.333	0	40	JEAB	
O=C([C@H]1CCCO1)N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1	25764993	UVUGNOBOBJENQO-GOSISDBHSA-N	471.627	2.230	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)CC2)cc1	28326736	ULEIIXUFMOOMSX-KRWDZBQOSA-N	479.624	2.263	0	40	JEAB	
CC1CCN(C(=O)[C@H](C)OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc3nsnc23)CC1	32910228	MQEVATNFMBWUOM-RDJZCZTQSA-N	480.612	2.425	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CCc1c(C)nc2c(C(N)=O)cnn2c1C	40119400	LYLJHYSUXHIULD-UHFFFAOYSA-N	487.358	2.203	0	40	JEAB	
O=C(CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2	101489476	DXVORRPTTSRCHF-IYBDPMFKSA-N	491.541	2.394	0	40	JEAB	
CCc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	222847940	MHQGSCCZEMLNLT-KRWDZBQOSA-N	461.584	2.187	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224022903	MKWCLUTZOQOFJC-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCCSc2nc(-c3ccccc3)n[nH]2)cc1C	226044966	RTQAHUBVMFYUFI-UHFFFAOYSA-N	475.596	2.318	0	40	JEAB	
O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2ccnc2)C1)N1CCOCC1	257307602	SZKXIIIUUIBLSR-HSZRJFAPSA-N	460.962	2.473	0	40	JEAB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O	409070215	LAUUDLWZWWKGSL-OPYOOOJUSA-N	491.259	2.352	0	40	JEAB	
CC(C)CC(=O)N1CCCN(C(=O)c2cnc(N3CCOCC3)nc2)CCNCc2ccccc21	643557313	MJVJHYAGIPWKGV-UHFFFAOYSA-N	480.613	2.328	0	40	JEAB	
CCn1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)cn1	643559033	JEACXRXPLUPTQA-OAHLLOKOSA-N	461.950	2.106	0	40	JEAB	
Cc1cc(CN2CCC3(CC2)[C@H](C(=O)NC2COC2)c2ccccc2C(=O)N3C(C)C)no1	1549166618	GRGDVVNAZJNYNI-QFIPXVFZSA-N	452.555	2.481	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)OCc3ccccc3)[nH]c2=O)cc1OC	2712659	HHTHXAHOZRHCRJ-UHFFFAOYSA-N	470.507	2.457	0	40	JEAB	
CC1CCN(C(=O)Cn2cc(S(=O)(=O)CC(=O)Nc3ccc(C(N)=O)cc3)c3ccccc32)CC1	9519896	UGKHLKAJWVUJNI-UHFFFAOYSA-N	496.589	2.411	0	40	JEAB	
O=C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9665871	QQTLTSJSPHTNPA-UHFFFAOYSA-N	492.623	2.306	0	40	JEAB	
CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	10173354	HRIUOZMYNONZAV-GOSISDBHSA-N	494.639	2.001	0	40	JEAB	
COc1cc(/C=C/C(=O)N2CCN(C)CC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	12530912	GKPMYTIDLVYQRM-CMDGGOBGSA-N	471.579	2.242	0	40	JEAB	
CS(=O)(=O)N1CCCc2cc(C(=O)CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)ccc21	12598790	RAZZEQKFTLOTJC-QFIPXVFZSA-N	473.576	2.427	0	40	JEAB	
O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CC1	12690660	JAISYAFFZVCRMT-QHCPKHFHSA-N	478.549	2.441	0	40	JEAB	
O=C(CCc1nc(-c2ccsc2)no1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O	12847361	JZVHUKJJTYARGU-UHFFFAOYSA-N	464.525	2.096	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC3)c2)CC1	13110090	SWVORTKZMVHOLR-UHFFFAOYSA-N	484.622	2.065	0	40	JEAB	
C[C@H]1CN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1	13132022	BBVRSFPVBILYAA-LLGFUMIMSA-N	472.563	2.209	0	40	JEAB	
COC(=O)CCN1C[C@H](OCc2ccncc2)CN(C(=O)c2ccc3ncccc3c2)CC1=O	14746556	MSRDGUYTRAQRNA-NRFANRHFSA-N	462.506	2.063	0	40	JEAB	
CCOc1cc(CNCCCN2C(=O)NC3(CCCC3)C2=O)ccc1O[C@@H](C)C(=O)N(C)C	15184440	BUYMSHNBJFQOQJ-KRWDZBQOSA-N	460.575	2.285	0	40	JEAB	
CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	16504074	AAHRJTOFILHKHZ-QHCPKHFHSA-N	496.589	2.475	0	40	JEAB	
COC(=O)c1cc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc(C(=O)OC)c1	20490724	CWWKFVXVIWPBOK-UHFFFAOYSA-N	460.508	2.438	0	40	JEAB	
CCOC(=O)N1CCN([C@H](c2ccc(OC)cc2OC)c2c(O)cc(C)n(CCOC)c2=O)CC1	22697810	SWFSBBRUQGIJAJ-HSZRJFAPSA-N	489.569	2.389	0	40	JEAB	
COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCN(Cc3ccncc3)CC1)cn2CCC(=O)O	36365982	OEUOJGUFCHZARY-QHCPKHFHSA-N	452.511	2.463	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCCc3c(NS(C)(=O)=O)cccc32)cc1	40134597	HRJZHVCSBPPLDP-UHFFFAOYSA-N	451.570	2.338	0	40	JEAB	
COCCOC(=O)c1c(NC(=O)CNc2ccc3c(C)cc(=O)oc3c2)sc(C(N)=O)c1C	62376476	ZAIUUQFSXOCSNX-UHFFFAOYSA-N	473.507	2.424	0	40	JEAB	
O=C(Cn1nc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n2c1=O)Nc1ccc2c(c1)OCO2	64580766	ZAYQDYYFASQUSL-UHFFFAOYSA-N	487.447	2.366	0	40	JEAB	
CCC[C@@H](NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1)C(=O)N1CCc2sccc2C1	65540589	GINUWKHCBZLXJA-QGZVFWFLSA-N	479.624	2.490	0	40	JEAB	
CN(C)CCn1ccc(NC(=O)CC2(CC(=O)Nc3ccn(CCN(C)C)n3)CCCC2)n1	78554530	RSYZRDSTJGFYIP-UHFFFAOYSA-N	458.611	2.121	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccc(F)c5)CC4)c3CO2)cc1	97943584	LSPNIJMMRDCFBE-OAQYLSRUSA-N	465.485	2.296	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O	222793765	WDTKOGXPDLMFNH-GOSISDBHSA-N	461.584	2.241	0	40	JEAB	
COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)n2)cc1OC	223606476	DQBMHLNZQQLWAH-UHFFFAOYSA-N	488.522	2.368	0	40	JEAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)C(C)C)s3)n2)cc1	224992558	OOBWMFUZSJEERX-UHFFFAOYSA-N	466.545	2.402	0	40	JEAB	
COc1ccc(Cl)cc1N([C@@H](C)C(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O	225252825	MBWIKKNAJGEZDZ-DZGCQCFKSA-N	454.932	2.459	0	40	JEAB	
COc1cccc(Nc2ncccc2C(=O)N2CCN(C)C[C@@](O)(Cn3ccnc3C)C2)c1	257239982	HRQDXHPFSGAIIY-XMMPIXPASA-N	450.543	2.158	0	40	JEAB	
CCc1ccccc1N(CC(=O)Nc1sc2c(c1C(=O)OC)CCN(C)C2)S(C)(=O)=O	408615491	AWZJVRLAFNSNAT-UHFFFAOYSA-N	465.597	2.490	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	408814031	PPAOVFYCCBDBTJ-XQJRBFNUSA-N	495.557	2.219	0	40	JEAB	
CC(C)[C@H](O)CCCCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)C(=O)O	1772591491	YITLPLMNDZBHRQ-VHEGFEKDSA-N	492.650	2.200	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1	2408133	YQKPHYVMTSGDGA-UHFFFAOYSA-N	473.511	2.202	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)c2cnc(SC)n2-c2ccccc2)c(=O)[nH]c1=O	9245711	KGOLKTQHVQIURZ-UHFFFAOYSA-N	472.571	2.120	0	40	JEAB	
CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccncc1	9410970	AYUFJTLRKMGINP-QFIPXVFZSA-N	472.611	2.330	0	40	JEAB	
O=C(c1ccc(-n2cncn2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	9549659	YTZHWBCZDYZTQQ-UHFFFAOYSA-N	451.552	2.293	0	40	JEAB	
COc1ccccc1OCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9645237	MBQOYSKFEKCJOR-UHFFFAOYSA-N	459.568	2.279	0	40	JEAB	
CN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1	9662741	VFRUXWXFUHWEFJ-KRWDZBQOSA-N	486.575	2.401	0	40	JEAB	
Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C)CC2)cc1	9714191	MNHATTGDPCPYRR-UHFFFAOYSA-N	458.566	2.411	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)NCCc1ccccc1OC	9761919	RTBQJRBXGLUUJO-UHFFFAOYSA-N	465.506	2.464	0	40	JEAB	
Cc1nn(CC(=O)Nc2sccc2C(N)=O)c(C)c1S(=O)(=O)N1CCc2ccccc21	9762631	HZQIBHOKYYOUGV-UHFFFAOYSA-N	459.553	2.050	0	40	JEAB	
O=C(CNc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)Nc1cccc(F)c1	9867546	ZSXPXVOTGRYMMV-IBGZPJMESA-N	492.573	2.488	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)CSc2nnc(NCc3ccccc3)s2)cc1	9884480	UQRYODUZSMCVSK-UHFFFAOYSA-N	463.610	2.249	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc(-n2cncn2)cc1	12567643	AASHAGAHUSSIOX-CQSZACIVSA-N	463.527	2.013	0	40	JEAB	
Cn1c(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O	13141211	GZPFTVRKRKQGAM-QGZVFWFLSA-N	457.577	2.242	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC(=O)O)c3)c(=O)n2[C@H]1c1ccc(F)cc1	13142748	GYDVITGTHKSDSO-PSXBWXLBSA-N	496.516	2.401	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2C)c1	13567078	DEKUALIKVQIRAZ-UHFFFAOYSA-N	450.513	2.051	0	40	JEAB	
COc1ccc(CNc2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)s2)cc1	14242702	KJJLWQLPUGAGNB-UHFFFAOYSA-N	457.585	2.390	0	40	JEAB	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)cc1	17127005	PFKSBTJFQHLUMO-UHFFFAOYSA-N	473.576	2.416	0	40	JEAB	
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCN4CCOCC4)CC(=O)N32)c1	20411353	HZTPKCHLLXYTCD-OZXSUGGESA-N	474.561	2.194	0	40	JEAB	biogenic
CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N1CCN(C)CC1	20573504	IYBAMVKIAXEHSW-SVMVAKDDSA-N	476.668	2.047	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)cc1C	22247380	WQNKEMHJFHOUMT-NRFANRHFSA-N	473.595	2.007	0	40	JEAB	
CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O	22795169	NFTSIGQBJYZZLX-VWNXMTODSA-N	495.628	2.288	0	40	JEAB	
COc1ccc(/C=C/C(=O)N2CCN(CCN3CCCC3)CC2)cc1S(=O)(=O)N1CCCCC1	22930207	WIAIVPDLDPIUGZ-CSKARUKUSA-N	490.670	2.123	0	40	JEAB	
Cc1cc(Br)c(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(Br)c1	22932702	XCKQMFKIDBAVBR-UHFFFAOYSA-N	488.224	2.355	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3nc4c(s3)CN(C)CC4)CC2=O)cc1	23608312	MDUUVONPPSZTIA-HNNXBMFYSA-N	491.639	2.153	0	40	JEAB	
Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(NC(=O)CN4CCOCC4)cc3)ccc12	24832311	IJWJNHPGUJNORQ-UHFFFAOYSA-N	451.479	2.390	0	40	JEAB	
CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)[C@H]2CS[C@H](Cc3ccc(F)cc3)C(=O)N2)cc1	25609662	MBOVOJUANFTFBO-NHCUHLMSSA-N	493.626	2.113	0	40	JEAB	
C[C@H](NC(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	31004856	CORGUNRXJAAIRS-ZDUSSCGKSA-N	475.514	2.418	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1	33325585	CIOKEENATWXJRG-LJQANCHMSA-N	482.562	2.409	0	40	JEAB	
C[C@@H]1CCCCN1C(=O)Cn1cc(I)c(=O)c(I)c1	36350869	GJSLVHOTIQVOME-SECBINFHSA-N	486.091	2.459	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	36611976	DCRQJCDPMGXEQA-CYEGBWLXSA-N	454.504	2.409	0	40	JEAB	
CCCOc1c(Br)cc(C(=O)N2CCC[C@H]([C@H]3NC(=O)NC3=O)C2)cc1OC	40158535	VPNWNRKABXHYEP-XHDPSFHLSA-N	454.321	2.307	0	40	JEAB	
CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)OCc3ccccc3)(C(C)C)C(=O)N12	77312012	ZVXZDRXFYFSCMA-LUZMIZLMSA-N	459.543	2.189	0	40	JEAB	in-vitro
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]23)cc1	169678316	SVYMQMPCUJNMDW-SDJJLIAYSA-N	486.571	2.391	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223992166	SBSAILQRKOYWQY-OAHLLOKOSA-N	483.537	2.293	0	40	JEAB	
CC(=O)N1CCC(N2CCC(O)(c3csc(CN4CCN(c5ccccn5)CC4)n3)CC2)CC1	225427172	MZKVFCFTQPZYPT-UHFFFAOYSA-N	484.670	2.155	0	40	JEAB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(F)cc1	409116741	MANQKUMXOUGKMR-GOBJLOIFSA-N	477.517	2.284	0	40	JEAB	
Cc1sc2ncnc(SCCC(=O)Nc3cnc4c(c3)c(=O)n(C)c(=O)n4C)c2c1C	506085186	JHKFYXFUIZIZQS-UHFFFAOYSA-N	456.553	2.375	0	40	JEAB	
COc1cc2c(cc1OC)[C@H](c1c(O)[nH]c(=O)n(-c3ccc(Br)cc3)c1=O)NCC2	2129723	ZWLPLTVHVCFZHQ-GOSISDBHSA-N	474.311	2.246	0	40	JEAB	biogenic
O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	9509543	SJVLKDVYLUNLOF-FQEVSTJZSA-N	460.508	2.183	0	40	JEAB	
O=C(OCC(=O)N1CCN(c2ccccc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	9510494	FEWAMILKUPGZSK-NRFANRHFSA-N	491.997	2.385	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2cccc(C)c2)C1	9525915	YXWJRRZWAHUCBJ-OAHLLOKOSA-N	459.886	2.332	0	40	JEAB	
COc1ccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1S(=O)(=O)N1CCCCC1	9562463	WMFMLGFPSNMTIS-UHFFFAOYSA-N	471.535	2.495	0	40	JEAB	
COc1cc(OC)cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1	9577442	JZEPMEFGBGDDMG-UHFFFAOYSA-N	497.573	2.120	0	40	JEAB	
O=C(CSc1nnnn1Cc1cccs1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	9647714	VKXYHBBDCOZASB-OAHLLOKOSA-N	455.631	2.223	0	40	JEAB	
CCc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	12538377	FAWAQJQKKPZAFE-UHFFFAOYSA-N	462.524	2.074	0	40	JEAB	
COc1ccc(-n2c(=O)c(CCC(=O)N3CCN(c4ncccn4)CC3)nc3ccccc32)cc1	12568893	CMTKNHADUXHSSW-UHFFFAOYSA-N	470.533	2.466	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1	12662082	WHLBBTMEUIEZMC-GAJHUEQPSA-N	454.479	2.231	0	40	JEAB	biogenic
O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12751974	KLGXNFDZALLZKD-XMMPIXPASA-N	473.529	2.009	0	40	JEAB	
Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	12926617	ZHFDMDUMVCIKIR-UHFFFAOYSA-N	463.581	2.326	0	40	JEAB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)c1C	13117944	VZDMKYWKQIJQCV-UHFFFAOYSA-N	454.552	2.303	0	40	JEAB	
COC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1	20461584	AJJSJXMOPMJPKN-UHFFFAOYSA-N	487.416	2.403	0	40	JEAB	
CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)NC[C@H]1COc2ccccc2O1	22133898	JAADGRAMAOJFNW-INIZCTEOSA-N	459.572	2.249	0	40	JEAB	
CCCNS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OC	23510937	DLTJJEQVALLKDN-UHFFFAOYSA-N	475.567	2.070	0	40	JEAB	
COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1	25160435	YLTPBCFHQHJECG-HXUWFJFHSA-N	479.986	2.262	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C[C@H]2[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccco3)[C@H]12	40210121	LPGFHJNTNQBCKA-KWFVDQIOSA-N	460.533	2.368	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(CN(c5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc(OC)c1OC	101427915	AQOFWDOOOSLKPH-VNNIKUAHSA-N	480.473	2.366	0	40	JEAB	
CC[C@@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2cc3c(cc2oc1=O)OC(C)(C)CC3)C(=O)O	207123638	SBBGGEJOEOUKLS-MCMMXHMISA-N	472.538	2.479	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222957741	WCHHIKIEAOIEMY-IBGZPJMESA-N	457.552	2.165	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	222975206	UKXMXAMVHBCIQP-MRXNPFEDSA-N	482.553	2.131	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223494480	DSZFEEMPWMGMMU-HXUWFJFHSA-N	478.590	2.034	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223519550	MHNLDEMLZMKRCF-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(C4CCCC4)[C@@H](C(=O)NC4CCCCC4)[C@@]34C=C[C@H]2O4)no1	245230529	TZHDDIARQGFJSU-SCVICYNESA-N	468.554	2.464	0	40	JEAB	
CCOC(=O)[C@@]12C[C@@H]3[C@@H](O[C@@H]1CCN(C(=O)COCC(=O)O)C2)c1ccccc1OC3(C)C	257211293	BYINKPVVJLOJCG-SXVFIEPFSA-N	461.511	2.187	0	40	JEAB	
CC(=O)N1CC[C@H]2CCCCN(Cc3cnn(C)c3)CCOc3ccccc3C(=O)N[C@H]2C1	2037978337	QRXVKRZIVVKUCR-GGAORHGYSA-N	453.587	2.452	0	40	JEAB	
O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)NCCN1C(=O)CSC1=O	3405420	CINRJZRUMPJEPL-GFCCVEGCSA-N	467.598	2.089	0	40	JEAB	
O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2)CC1	6528607	ZGFXPGDNKWCOLS-UHFFFAOYSA-N	463.929	2.039	0	40	JEAB	
CCc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	8790073	DLHWMJLGALCQLF-VLMJQKPGSA-N	461.518	2.077	0	40	JEAB	biogenic
O=C(Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1	8848922	VNGXUICXCNVPJT-UHFFFAOYSA-N	465.363	2.233	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(=O)Nc1ccc(F)c(F)c1	9169081	ZXWROOVPGJFZQV-MRXNPFEDSA-N	475.514	2.259	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@H](Cc4c[nH]c5ccccc45)C3=O)ccc21	9481666	ZELLDXVPUBSVBU-HXUWFJFHSA-N	480.546	2.226	0	40	JEAB	
CCN(C(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(C)cc2)c1C)[C@@H]1CCS(=O)(=O)C1	9545911	ODMASTLZRBZMER-RQWLHQTBSA-N	473.595	2.449	0	40	JEAB	
NC(=O)c1nc(-c2cc(Br)ccc2O)nc2c1[nH]c(=O)n2-c1ccc2c(c1)OCO2	10187990	ZTDASKOYHGEXNK-UHFFFAOYSA-N	470.239	2.072	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)cc1	15407226	MKXHHMZJILKLHO-UHFFFAOYSA-N	486.594	2.157	0	40	JEAB	
O=C1c2ccccc2C(=O)N1CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	16523949	UEPZWRJJTKSZGG-UHFFFAOYSA-N	467.469	2.308	0	40	JEAB	
Cn1ccnc1[C@H](NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1	18233719	FZHWWZXUNUPANV-WIYYLYMNSA-N	463.563	2.487	0	40	JEAB	
CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	20790371	AHTMOPULTSEJCA-UHFFFAOYSA-N	462.568	2.303	0	40	JEAB	
CCN(C(=O)CSc1nc(-c2ccccc2)n[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21259573	YBUCOBJMYZLACP-UHFFFAOYSA-N	477.550	2.097	0	40	JEAB	
CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1	21369075	XHMCOERSOSXVBV-LLVKDONJSA-N	469.313	2.483	0	40	JEAB	
COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCN(CC(=O)N(C)C)CC2)cc1OC	22808122	KVOISBHRKFBEGV-HXUWFJFHSA-N	499.637	2.149	0	40	JEAB	
CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(Cc2ccncc2)CC1	23818930	UEXGQOGXYICRIR-RJSQPESZSA-N	474.652	2.438	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCNC(=O)c2ccccc2Cl)NC(=O)N[C@H]1c1ccco1	24002465	CPQLSZNCRWEYKI-IBGZPJMESA-N	475.885	2.467	0	40	JEAB	
Cn1c(=O)oc2cc(S(=O)(=O)NC[C@H](c3ccccc3Cl)N3CCOCC3)ccc21	24681298	MPYZCEDQBNRXOS-GOSISDBHSA-N	451.932	2.137	0	40	JEAB	
COc1ccccc1[C@H](CNC(=O)c1ccc(CCNS(C)(=O)=O)s1)N1CCCC1	27571993	XCQJMRDNGWUWSE-SFHVURJKSA-N	451.614	2.415	0	40	JEAB	
NC(=O)c1cc(-c2csc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)n2)c[nH]1	30729451	MARUWZRAYMDEQH-CYBMUJFWSA-N	459.553	2.277	0	40	JEAB	
CC(C)OC(=O)C[C@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1ccccc1Cl	31497198	MZTKPHCAHNULKX-KDOFPFPSSA-N	483.974	2.005	0	40	JEAB	
Cc1ccc(NC(=O)NC[C@@H](O)COCC(C)C)cc1NC(=O)NC[C@@H](O)COCC(C)C	32927869	UTTWLJBPSQMVTR-WOJBJXKFSA-N	468.595	2.305	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1cccc(Cl)c1	56952755	OQAFMIMENASGHW-UHFFFAOYSA-N	464.957	2.447	0	40	JEAB	
Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O	57520450	UXVLELGJROEUCV-UHFFFAOYSA-N	453.446	2.414	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c(-c2cccnc2)n1	57774388	WNPRYXNVEKLJFA-UHFFFAOYSA-N	459.959	2.211	0	40	JEAB	
CCOC(=O)[C@H]1CCCN1S(=O)(=O)N1CC=C(c2c(OC)cc(OC)cc2OC)CC1	58103462	DQOOKTGQSCJKDE-QGZVFWFLSA-N	454.545	2.074	0	40	JEAB	
CCCC(=O)N[C@H]1CCCN(C(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)C1	58295831	QKCUXLUCKCTDGD-KRWDZBQOSA-N	477.631	2.146	0	40	JEAB	
COc1ccc(N2C(=O)CN(Cc3ccc4c(c3)OCO4)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	63376364	SVRHDBXUWBGMFV-IAGOWNOFSA-N	464.927	2.092	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2	64965709	VIVLAXUWEOODIC-UHFFFAOYSA-N	461.927	2.227	0	40	JEAB	
COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)N[C@H]1c1ccc(F)cc1	67204832	LGDRBTZDALPSAI-QHCPKHFHSA-N	482.512	2.153	0	40	JEAB	
COc1ccc(CNC(=O)Cn2c(-c3cccc(F)c3)nc(C)c(CCO)c2=O)cc1OC	67316870	ZTNXXJLWHRPXGD-UHFFFAOYSA-N	455.486	2.226	0	40	JEAB	
Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)[C@H]1CO	72321508	XTKVVQPUOGTKOZ-DENIHFKCSA-N	456.449	2.412	0	40	JEAB	biogenic,in-vitro
COC(=O)C[C@H](NC(=O)C(=O)Nc1ccc(C(N)=O)cc1C)c1ccc(Br)cc1	78517599	ZFZFESLBPVFNIJ-INIZCTEOSA-N	462.300	2.216	0	40	JEAB	
C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	96018689	FPQKWWVJTZULJM-AWEZNQCLSA-N	473.574	2.058	0	40	JEAB	
COC(=O)[C@@H]1C[C@]23C4=C(CC[C@H]41)CC[C@H]1CN4C[C@H](C)[C@H](C[C@@H](OC(C)=O)[C@]12COC(C)=O)[C@]43O	102959698	PCARXYHNISKVGD-BSYFBHICSA-N	487.593	2.437	0	40	JEAB	
O=C(O)[C@H]1[C@@H]2C(=O)N([C@H](c3ccccc3)c3nnnn3-c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3	217670502	LFQWWRZEORDGBZ-RRFSAMJTSA-N	463.881	2.272	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc2c(c1)OCCO2	224610255	FPTDCFLIKWGBMJ-UHFFFAOYSA-N	460.552	2.088	0	40	JEAB	
CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCOCC3)C2)CC1	257323071	WIQMCZYOAXHLAQ-REWPJTCUSA-N	492.016	2.443	0	40	JEAB	
CN(c1cccc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)c1)S(C)(=O)=O	408705608	JWPHNRMQUVEFDV-UHFFFAOYSA-N	457.549	2.406	0	40	JEAB	
CCN(C[C@H](O)c1cccc(O)c1)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	3307214	WYCJOEDUYHRBOB-FQEVSTJZSA-N	465.597	2.165	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	3379198	XOXXHKUXKZVLJZ-IJDCCNJMSA-N	465.959	2.095	0	40	JEAB	
CCOc1ccc(CN(C)CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC)c2=O)cc1OC	3382145	HKIWMTBWDAKKCH-UHFFFAOYSA-N	480.565	2.382	0	40	JEAB	
COC(=O)CCCNC(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)C=C(C)C	3839179	VIUGFQFEGZPKJY-PXNSSMCTSA-N	466.485	2.091	0	40	JEAB	biogenic,in-vitro
CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4cccc5cccnc45)CO[C@H]23)c1	4222860	RRBSAHBGPMOSEU-TWRVUUBYSA-N	497.529	2.499	0	40	JEAB	biogenic,in-vitro
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NS(=O)(=O)c5ccc(C)cc5)CO[C@H]34)n2)cc1	5433757	ZOOPSJUFDXRESK-MYDTUXCISA-N	482.562	2.386	0	40	JEAB	biogenic,in-vitro
Cn1c(=O)n([C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)c2ccc(O)cc2)c(=O)c2ccccc21	8790952	WQUZFTGPCXYBEJ-FCHUYYIVSA-N	473.485	2.132	0	40	JEAB	biogenic
Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CC(=O)NC(=O)C12CCCCC2	8940040	WAIVQPWBQJHGFH-UHFFFAOYSA-N	477.974	2.328	0	40	JEAB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)ccc21	9128689	RYVBKAVMVHQPLC-UHFFFAOYSA-N	470.551	2.445	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1	9441910	JEVKDNLXNRVTPC-UZLBHIALSA-N	467.613	2.213	0	40	JEAB	
COc1ccc(-c2nnn(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2)cc1OC	9501416	LUOVGMXELHRINK-QGZVFWFLSA-N	451.483	2.492	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)C1=O	9607750	RQGXUWWBGUNJJK-QHCPKHFHSA-N	482.518	2.260	0	40	JEAB	
O=C(NC[C@@H]1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9620348	FVSKLRLFSAUGSL-GOSISDBHSA-N	488.562	2.205	0	40	JEAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	12645350	ULZZEYDORQRKQC-UHFFFAOYSA-N	488.595	2.495	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C)c(=O)[nH]c1=O	12747542	PQSFYYPAEFDOIP-UHFFFAOYSA-N	472.929	2.339	0	40	JEAB	
O=C(CCNC(=O)c1ccc2ccccc2c1)NCc1ccccc1CS(=O)(=O)N1CCOCC1	12894104	RPDNFKFBYYRNRF-UHFFFAOYSA-N	495.601	2.438	0	40	JEAB	
C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13004187	CIWRASIHITVLRY-CALCHBBNSA-N	480.583	2.191	0	40	JEAB	
CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(O)c(OC)c2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21	20150489	QIDVKKCVGKUXFR-FBROZUCGSA-N	452.507	2.211	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)Cc2c(C)nc3nc(N)nn3c2C)c1	22196867	CVFFBBLOTYECCX-UHFFFAOYSA-N	497.537	2.020	0	40	JEAB	
CCOC(=O)[C@H]1[C@@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3c(C)nn(CC)c3C)c(=O)n12	22577637	RWVCRHKASXVSNZ-GTCYRLMXSA-N	466.563	2.082	0	40	JEAB	
CCc1cc2c(=O)n(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCCO5)CC3)cnc2s1	24527560	FPJQYEABXCXRBM-UHFFFAOYSA-N	490.607	2.146	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)c1	34856312	FGHGMJNSWJCWPN-UHFFFAOYSA-N	497.621	2.046	0	40	JEAB	
O=C(NC1CCN(C(=O)c2ccccc2)CC1)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	36396587	JVRXVHJRJSOXOL-LEWJYISDSA-N	455.555	2.389	0	40	JEAB	
CCCn1cc(C(=O)N2C[C@H]2C)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1	67337089	YQNVOYCWZKSDPW-MOJDWNGGSA-N	461.588	2.047	0	40	JEAB	
C[C@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1	97112834	QCOHLLLLEYPSOR-PGRDOPGGSA-N	461.522	2.302	0	40	JEAB	
C[C@@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C	100827362	VANJISHNWMXYNP-OAGGEKHMSA-N	453.495	2.023	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	223533836	FHBIEZAGXYOUNZ-KRWDZBQOSA-N	475.567	2.125	0	40	JEAB	
CNC(=O)[C@]1(c2ccccn2)CCCN(CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C1	257208595	BMUOCZOVUUUWGQ-HSZRJFAPSA-N	466.567	2.368	0	40	JEAB	
CO[C@@H]1CN(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC[C@@]12CCCO2	257309384	UASFCBZWJWOUCS-IRLDBZIGSA-N	451.589	2.070	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)c2ccccc2Cl)cc1	408619092	LXNRYGGFYXMPGH-UHFFFAOYSA-N	451.976	2.292	0	40	JEAB	
COc1cccc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)n1	585285742	MKEPGOIRHIGTAI-DEOSSOPVSA-N	489.956	2.283	0	40	JEAB	
O=C(O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	2229862	YGSTTZBJTMHIQK-XQNUDUSMSA-N	471.872	2.265	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O	8924186	WRGPPFOMGYEMAG-KOSHJBKYSA-N	450.495	2.093	0	40	JEAB	
O=C(c1ccncc1)N1CCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1	8965845	DTBWMAYVLLOEOS-UHFFFAOYSA-N	453.502	2.438	0	40	JEAB	
CCc1ccccc1NC(=O)CNC(=O)[C@@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21	9533130	GMAFNLOEGZVIER-IBGZPJMESA-N	454.552	2.307	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c(=O)[nH]c1=O	9724059	HQCJGGRVHWFLNY-UHFFFAOYSA-N	482.591	2.117	0	40	JEAB	
CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	9779053	GSWLNSTYYRSRBS-JOCHJYFZSA-N	458.902	2.075	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)[C@@H]2CC(=O)N(c3ccccc3[C@H](C)CC)C2)c(=O)[nH]c1=O	12881900	DNIPGGQRWMVINR-QZTJIDSGSA-N	499.612	2.465	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)c(C(C)=O)c(N)n(Cc3ccccc3)c2=O)cc1Cl	13016667	NBSVQOBIPXZOEZ-UHFFFAOYSA-N	456.886	2.144	0	40	JEAB	
CC(C)(C)NC(=O)CN(C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	13503262	ONLVTPLQSUIDSO-UHFFFAOYSA-N	495.985	2.337	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)CC1	15421215	INYZKYXCUUPNBG-UHFFFAOYSA-N	491.013	2.155	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2C[C@@H](c3nc(-c4ccc5c(c4)OCO5)no3)N(C)C2)cc1	20464424	VAEJLKKWFGHSJG-WMZOPIPTSA-N	485.522	2.147	0	40	JEAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCN(c4ccccc4)CC3)CC2)cc1	23193875	IMKDGRSFPVCWGN-UHFFFAOYSA-N	470.639	2.334	0	40	JEAB	
COc1cc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc(OC)c1OC	25061660	KJZXAYSYBLDMBS-UHFFFAOYSA-N	469.585	2.298	0	40	JEAB	
COc1ccccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2	32946508	UYYVSUKHSIABGN-CABCVRRESA-N	478.523	2.094	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)cc1	35336610	MBWPLEISDNWGIQ-UHFFFAOYSA-N	470.595	2.176	0	40	JEAB	
COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC)c(OC)c3)N3N=CC=C[C@H]3[C@@H]2C1=O	43726265	DFOCVBLERFIDIK-MQGJPIDWSA-N	489.484	2.087	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccc(F)cc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1	57478303	MHMAXPXWIIRQTG-JOCHJYFZSA-N	454.502	2.438	0	40	JEAB	
O=C(O)c1ccc(NC(=O)[C@@H]2[C@H]3O[C@@H](C(Br)=C3Br)[C@@H]2C(=O)O)cc1	100352224	CXAUTYWPHAIQED-JTRYMVSWSA-N	461.062	2.423	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@@H]31	100922417	YIMRWTWFPZWXIE-OZINFHELSA-N	462.574	2.446	0	40	JEAB	
COc1ccc(NC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)N1CCCCC1	102244900	AWPVMOGFFCEBOM-HDICACEKSA-N	477.583	2.374	0	40	JEAB	
CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223043771	XYWPCSZUZAXOHL-HSZRJFAPSA-N	489.638	2.061	0	40	JEAB	
COc1ccc(/C=C/C(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)c(OC)c1OC	224201159	PXHTXKRDNMILRV-NTUHNPAUSA-N	464.540	2.171	0	40	JEAB	
S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1	226014202	AKYCFLWVTZQKQC-UHFFFAOYSA-N	456.572	2.171	0	40	JEAB	
CO[C@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@]12CCCO2	257325972	WVFMYDXNANQXKX-RBBKRZOGSA-N	451.589	2.070	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@@H](C(=O)OC)Oc4ccccc43)C2)cc1	260740021	LCTCKFQZEKTYEB-JTSKRJEESA-N	488.562	2.453	0	40	JEAB	
Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)CN3CCOCC3)CCO2)ccc1Cl	585287428	WNQMILXOTCYHGR-VWLOTQADSA-N	494.032	2.360	0	40	JEAB	
Cc1cccc([C@@H](CC(=O)N2CCN([C@H](C)C(=O)Nc3cccc(F)c3)CC2)NC(N)=O)c1	614024327	OUGRKSHTHNPWEN-DYESRHJHSA-N	455.534	2.405	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)C2=O)cc1	3346890	DZPCBDAAWGTCBI-OAQYLSRUSA-N	469.563	2.144	0	40	JEAB	
Nn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(OC(F)F)cc1	3565357	SSKAIXMIPHPVNF-UHFFFAOYSA-N	492.464	2.472	0	40	JEAB	
CCC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C1CCCC1	6501212	NDKDVQVOGIRVHE-MOPGFXCFSA-N	458.563	2.477	0	40	JEAB	
Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C	8926338	QSXOYMAGQQLOFK-UHFFFAOYSA-N	454.870	2.443	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccc(OC)cc1	9060699	DWZPCAZIWFSURG-SFTDATJTSA-N	454.502	2.363	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2	9119937	MQUIJQSQXNYYNX-MHZGPWMTSA-N	491.610	2.327	0	40	JEAB	
CCc1ccccc1NC(=O)CNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1	9377118	SHYWJYOPGFNULQ-UHFFFAOYSA-N	452.540	2.477	0	40	JEAB	
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	9487013	NRILLYBUSMLBQR-FQEVSTJZSA-N	483.512	2.391	0	40	JEAB	
CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CN3C(=O)NC(C)(C)C3=O)ccc2OC)cc1	9509194	SHUWMHBDVMCARV-UHFFFAOYSA-N	490.538	2.164	0	40	JEAB	
CS(=O)(=O)N1CCCc2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc21	9607002	SZGRAQVDWRBVNG-UHFFFAOYSA-N	495.598	2.075	0	40	JEAB	
O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9713999	BTGWBNDEPHCKJG-UHFFFAOYSA-N	462.568	2.406	0	40	JEAB	
Cc1cccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nnc2N2CCOCC2)c1	9727890	FKINRRLPXWJWRT-UHFFFAOYSA-N	485.591	2.349	0	40	JEAB	
O=C(NCCc1ccco1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1	9748044	ZCYQIJMZMIEOPX-QGZVFWFLSA-N	467.975	2.341	0	40	JEAB	
COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(O)c(OC)c2)n2nnnc2N1	10232018	MJCNTTJHPGKPLX-KRWDZBQOSA-N	486.282	2.475	0	40	JEAB	
CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1	11313725	KAOXXLRBZQWBBY-UHFFFAOYSA-N	454.907	2.388	0	40	JEAB	
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)F)c(Cc3ccccc3)c1)c(=O)n2C	11323144	QLDZHFBJWKOPIQ-UHFFFAOYSA-N	469.448	2.265	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CC(=O)Nc1ccccc1	12566911	OSGYZRWBPBLVHB-CKBZXIGASA-N	474.485	2.322	0	40	JEAB	
CN1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cn2)CC1	12614113	PIRKVWJKKTTXIF-UHFFFAOYSA-N	487.504	2.039	0	40	JEAB	
O=C(COc1cccc(Br)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	12763907	LBLIUJQRNCXSQV-UHFFFAOYSA-N	455.330	2.488	0	40	JEAB	
Cc1ccccc1N1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1	13056951	VKRHDYUIHMJJPO-UHFFFAOYSA-N	493.029	2.430	0	40	JEAB	
Cc1ccc(NC(=O)[C@H](C)N(C)Cc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1	13117434	AVBZVHCPDWBVBL-KRWDZBQOSA-N	475.567	2.204	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2	13608731	BEKXSYTVHHGNEK-UHFFFAOYSA-N	491.541	2.143	0	40	JEAB	
CCOc1ccc(N(CC(=O)N2CCN(C=O)CC2)S(=O)(=O)c2ccc(SC)cc2)cc1	13649070	CVDGWJZWIWYONP-UHFFFAOYSA-N	477.608	2.303	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC3CCCCC3)CC2)cc1OC	14197895	AUEBLYUEWRJZLN-INIZCTEOSA-N	482.599	2.485	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)n[nH]2)cc1S(=O)(=O)N1CCOCC1	15860852	AWLBYAWTTZOTNY-UHFFFAOYSA-N	482.562	2.305	0	40	JEAB	
Cc1ccc(-c2n[nH]c(SCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)n2)cc1	15934735	NJLQPCHCTVMVRY-UHFFFAOYSA-N	477.550	2.016	0	40	JEAB	
CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCC(=O)N4CCOCC4)n32)C1	20358415	CDPKGLIPMVCDJP-UHFFFAOYSA-N	496.618	2.034	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1cc(=O)oc2cc(O)ccc12	21763273	BWTDBNYDXNZLRZ-UHFFFAOYSA-N	471.462	2.435	0	40	JEAB	
Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)C(=O)[C@H](C(=O)O)[C@H]2S[C@@H](C)N32)CC1	21985520	FDVXVWGZQHURLL-WOVYWWTOSA-N	463.487	2.125	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N1CCN(CCOc2ccccc2)CC1	22792586	DUHLASARDCKTOE-HXUWFJFHSA-N	474.627	2.269	0	40	JEAB	
COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(CC(=O)N2CCOCC2)CC1	22793996	JIUUMWMNUCONGF-RUZDIDTESA-N	466.582	2.160	0	40	JEAB	
O=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCc1ccccc1S(=O)(=O)N1CCOCC1	25883114	IXSXNPYTWZTXML-UHFFFAOYSA-N	480.970	2.381	0	40	JEAB	
CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(CCOC)CCOC)[C@H](O)[C@H]2[C@@H]1C	30884137	ZFRSBYFJWSEHAC-SUYROEGGSA-N	455.640	2.255	0	40	JEAB	biogenic,in-vitro
O=C(Cn1cnc2sc3c(c2c1=O)CCSC3)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	32850531	RCNFJUBHXLYMQF-AWEZNQCLSA-N	467.638	2.206	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)cc1	35355091	OACGTIRPNHNJIV-JOCHJYFZSA-N	485.606	2.436	0	40	JEAB	
C[C@@H](NC(=O)CS(=O)(=O)c1nnc2ccc(C(F)(F)F)cn12)c1ccc2c(c1)OCCO2	40152226	JQDOJCWXFNTKMM-LLVKDONJSA-N	470.429	2.170	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccccc1)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)CC1	42382589	POEARZPOGVXRIG-WOJBJXKFSA-N	470.547	2.054	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3ccccc3OC)c(=O)c3sccc32)CC1	57490894	ODCTXDFNSWKZPM-UHFFFAOYSA-N	471.535	2.024	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)CNC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccccc3)CC2)c1	101488421	JLVUUOXFOLHLEF-KDURUIRLSA-N	486.594	2.485	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222888410	KEHPTOKRQOMGGK-MRXNPFEDSA-N	451.976	2.312	0	40	JEAB	
CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]54)[C@H]23)ccc1O	239284678	BWSWDBNLAXXHNC-MZYGPJJOSA-N	516.597	2.489	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)N[C@H]1CCCC[C@H]1C	245228337	RIFNABSMROULLF-VCBZYWHSSA-N	456.536	2.087	0	40	JEAB	
Oc1nc2cc3c(cc2cc1CN(Cc1nnnn1C[C@H]1CCCO1)C[C@H]1CCCO1)OCCO3	253500389	JCPDMYVJMWXHGZ-RTBURBONSA-N	482.541	2.058	0	40	JEAB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(NC(C)=O)cc3)CC2=O)cc1	408654599	KLZYIOOMRADMNI-KRWDZBQOSA-N	467.478	2.357	0	40	JEAB	
O=C(O)[C@H]1CS[C@H](c2cc(I)c(O)c(I)c2)N1	408737764	OLDKVRAQAFICGP-VXNVDRBHSA-N	477.061	2.390	0	40	JEAB	
COC(=O)Cn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c2ccccc21	409243877	VSYCVPFUGFOGDY-WOJGMQOQSA-N	462.462	2.354	0	40	JEAB	
O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccncc4)C[C@@H]13)O2	514287398	VXWUQHSXKUWMFD-FUDKSRODSA-N	462.550	2.021	0	40	JEAB	
Cc1ccc(N2CCC(O)(CN3CC[C@H](O)[C@@](O)(COc4cc(F)ccc4F)C3)CC2)cc1	585282448	KGVPVEGLSASRBH-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
COc1nn(C)cc1C(=O)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	618257050	PZAUUVLMQJTEAH-UHFFFAOYSA-N	452.481	2.269	0	40	JEAB	
Cc1oc2cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)ccc2c(=O)c1-c1ccc(F)cc1	2116090	XQBCHNNUNJCZAU-SFHVURJKSA-N	484.484	2.119	0	40	JEAB	biogenic
O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1)c1ccncc1	4236537	LWCFFVZYEFJDCV-GOEBONIOSA-N	456.549	2.365	0	40	JEAB	biogenic,in-vitro
O=S(=O)(c1cccc(-c2nnc(SCCO)n2Cc2ccccc2)c1)N1CCOCC1	9056185	ZLEUBFPSTDUPOI-UHFFFAOYSA-N	460.581	2.099	0	40	JEAB	
COc1cc(/C=c2\sc3n(c2=O)CN(c2cccc(C(C)=O)c2)CN=3)cc(OC)c1OC	9076219	CDYPXMVMGMHUEJ-JMIUGGIZSA-N	453.520	2.022	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)C2CCCCC2)cc1Cl	9227385	PQTRGQVEKOPALN-UHFFFAOYSA-N	472.007	2.396	0	40	JEAB	
COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccccc2OC)cc1OC	9424134	ABQQLMMHPGRUNL-UHFFFAOYSA-N	461.478	2.368	0	40	JEAB	
C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)[C@@H]1C	9438607	VXBUDJFHYVFXSF-RKVPGOIHSA-N	472.991	2.459	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCCO2	9545067	AMSOFBYTOLYACD-UHFFFAOYSA-N	488.440	2.327	0	40	JEAB	
CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)=O)C3)c1	9707743	ICPCYTPKLRFTOX-UHFFFAOYSA-N	450.538	2.485	0	40	JEAB	
CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCCc3ccccc3)c2=O)CC1	10273922	NHTKLCVSCZEEPN-UHFFFAOYSA-N	482.606	2.136	0	40	JEAB	
COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)c1OC	13565533	VFAXLADEKIWQEL-JOCHJYFZSA-N	467.566	2.480	0	40	JEAB	
C[C@@H]1Cc2cc(C(=O)CN3C(=O)N[C@@](C)(c4cc(F)ccc4F)C3=O)ccc2N1S(C)(=O)=O	14139033	LDBNMLJXYDLEAQ-IPQOISQHSA-N	477.489	2.325	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc(Br)c1	16386236	DXNLQGXUMGPCSZ-UHFFFAOYSA-N	455.330	2.488	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)c1	20043488	ASGWLPZRRUGGGC-UHFFFAOYSA-N	458.540	2.280	0	40	JEAB	
O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21	20209237	VEIZMEHMEKVIEP-UHFFFAOYSA-N	469.563	2.221	0	40	JEAB	
O=S(=O)(c1ccc(Br)cc1)N1CCN(C[C@H](O)COCc2cccs2)CC1	23388164	ZDVQBNVYEFIUKR-INIZCTEOSA-N	475.430	2.395	0	40	JEAB	
C[C@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	23601738	WYSPTXWFJVYELR-ZDUSSCGKSA-N	494.574	2.080	0	40	JEAB	
O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	24606168	QQFOFCROHHLNCS-UHFFFAOYSA-N	471.579	2.340	0	40	JEAB	
CSc1nc2nc(C)c(CCC(=O)N3CCC(C(=O)NCCc4ccccn4)CC3)c(C)n2n1	32912023	VXKVZAFSGBNVQZ-UHFFFAOYSA-N	481.626	2.388	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1)N1CCOCC1	35307734	GRIINDROWWPQPS-UHFFFAOYSA-N	465.579	2.217	0	40	JEAB	
O=C1NC[C@@H](CCC(=O)N2CCCC2)N2C[C@@H](NCc3ccc(OC(F)(F)F)cc3)C[C@@H]12	35442258	XZTYAWKQTDBXAK-SCTDSRPQSA-N	454.493	2.019	0	40	JEAB	biogenic,in-vitro
CCc1nnc2n1C[C@H](CN(CC(=O)N(C)Cc1ccco1)CC(=O)N(C)Cc1ccco1)CC2	69665101	BKVRMUUZBBGMDU-IBGZPJMESA-N	482.585	2.208	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(C4CCOCC4)[C@@H]3CO)cc2)cc1OC	72321528	UBILMRQSPBOHTA-HYBUGGRVSA-N	470.522	2.396	0	40	JEAB	biogenic,in-vitro
CCOC(=O)N1CCC(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)CC1	90610110	LDOMRLZKABUREU-UHFFFAOYSA-N	484.578	2.205	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222565688	GZKNHYXSZASUBO-OAHLLOKOSA-N	495.985	2.041	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)c(OC)c1	408620190	NGSQGBFRMMFAGE-KRWDZBQOSA-N	491.566	2.017	0	40	JEAB	
CCN1CCN(CC(=O)N2CCC[C@]3(CCCCc4ccccc4OCCNC3=O)C2)CC1	643560663	YZDMOQHJXHKRAI-AREMUKBSSA-N	456.631	2.154	0	40	JEAB	
COc1ccc(-n2ncc3c(=O)n(CC(=O)Nc4ccc(N5CCOCC5)cc4)cnc32)cc1	1330830	YBXHTEYQMYQVRO-UHFFFAOYSA-N	460.494	2.066	0	40	JEAB	
COc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1OC	2366950	QDYCCSZEKIQSNH-GRSHGNNSSA-N	453.476	2.317	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OC(C)=O)c(OC)c4)sc3nc2=O)cc1	2404621	CRGXGHZJQUUELF-HMAPJEAMSA-N	493.541	2.372	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1	2643411	BUXXOPXBPGBSNH-FQEVSTJZSA-N	475.954	2.181	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O	6529113	YCQLBAXKRYVAFV-UHFFFAOYSA-N	479.606	2.478	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1cccs1	8451577	AVOFBARHBVLECK-NXNYUAIASA-N	485.587	2.289	0	40	JEAB	
Cc1cccc(C)c1-n1nnnc1SCC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O	8718335	MSHDTQAYJALELH-QHCPKHFHSA-N	479.566	2.346	0	40	JEAB	
O=C(CCn1ccc2ccccc21)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	9469345	IOEBOMDNBMAQOU-SFHVURJKSA-N	461.565	2.136	0	40	JEAB	
O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NCc1ccco1	9865125	LNVCJZKFSXMDQA-UHFFFAOYSA-N	469.501	2.366	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(F)cc2N1	12730415	GEKDPYWWIAPSGN-HNNXBMFYSA-N	453.442	2.063	0	40	JEAB	
CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C(=O)NC2CC2)c1	12908709	AKPRPISHSWZOLQ-SFHVURJKSA-N	472.592	2.378	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)C1=O	12991894	KMCIGJNRUVKMDJ-KAYWLYCHSA-N	499.527	2.495	0	40	JEAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1	13114892	NOURVTKFNIKVOM-UHFFFAOYSA-N	450.948	2.385	0	40	JEAB	
C[C@@H](Oc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	13125939	HEEKORGXRVUMMP-QGZVFWFLSA-N	473.551	2.240	0	40	JEAB	
CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1	13956139	TZMHDSWUKIDPEB-UHFFFAOYSA-N	470.555	2.388	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12	15934624	PJLDLVXDPXKJRK-UZLBHIALSA-N	453.586	2.262	0	40	JEAB	
CCOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)OCc1ccccc1	17254105	NPZZUWMDCKICMF-FQEVSTJZSA-N	469.538	2.098	0	40	JEAB	
CC(C)(CNC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCOCC1	19795674	WJHLOYHWHSYXMU-SFHVURJKSA-N	481.018	2.404	0	40	JEAB	
CN(c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1)S(C)(=O)=O	19868834	KSNBPLZOASYHLW-CQSZACIVSA-N	457.599	2.183	0	40	JEAB	
COc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NCCN2CCOCC2)cc1OC	20170518	CRVDRDZKJYRHDW-HMMYKYKNSA-N	457.502	2.062	0	40	JEAB	
O=C1CCCc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)ccc2N1	20578771	VBJBLQUMJOTMAB-UHFFFAOYSA-N	485.562	2.407	0	40	JEAB	
COc1ccc(CCNC(=O)CSc2ccccc2C(=O)NCCN2CCOCC2)cc1OC	22356874	IZFCMYZZIDHZPJ-UHFFFAOYSA-N	487.622	2.217	0	40	JEAB	
O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1	23131620	KILCSYCRRVUKGL-UHFFFAOYSA-N	486.015	2.223	0	40	JEAB	
COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1	23956595	NITLCHWPKIWWFK-UHFFFAOYSA-N	499.593	2.134	0	40	JEAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)ccc1OC	26111904	CQRQAUZAFRMICC-UHFFFAOYSA-N	454.508	2.181	0	40	JEAB	
COc1cc(OC)cc(C(=O)N2CCN(C(=O)CCCc3nc4ccccc4c(=O)[nH]3)CC2)c1	32800679	YETCERFWJNWKCF-UHFFFAOYSA-N	464.522	2.248	0	40	JEAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)C)cc1S(=O)(=O)N1CCCC[C@H]1C	36007296	PTXDBMUICABFEO-CABCVRRESA-N	469.560	2.038	0	40	JEAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)NCc1ccco1	36569607	HSQZUFNHBAKYKP-CABCVRRESA-N	453.948	2.155	0	40	JEAB	
C[C@@H](CNC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(C)CC1	41155049	UEJJUHNHGYGCNC-AWEZNQCLSA-N	470.389	2.241	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)o2)cc1	49448410	DMQLNBHPLDRBST-UHFFFAOYSA-N	458.525	2.109	0	40	JEAB	
O=C(Nc1cccc(C(=O)N2CCN(CCN3CCNC3=O)CC2)c1)c1ccc(Br)o1	62626098	YNSZDLDCDIAGID-UHFFFAOYSA-N	490.358	2.077	0	40	JEAB	
CCOc1ccccc1N1CCN(c2ncc3c(=O)n(-c4ccc5c(c4)OCO5)c(O)nc3n2)CC1	67262792	GFXMAJCIDIONIL-UHFFFAOYSA-N	488.504	2.335	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@H]31	101174909	FEHJPMWOXRMNKA-JSHFMORTSA-N	472.544	2.090	0	40	JEAB	
C1CCN([C@H]2OC[C@@H]3O[C@H](O[C@@H]4CCO[C@H]4N4CCCCC4)[C@H](N4CCCCC4)O[C@H]32)CC1	104045710	GEIVMATTYGLBGB-WWHWHCQSSA-N	465.635	2.368	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	106615372	HULNCYQQVATLIX-IIBYNOLFSA-N	475.542	2.150	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)s1	222953432	XTWOHSAFTPVEEE-UHFFFAOYSA-N	456.571	2.148	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1Br	224221116	YQIUISSROFPZQM-UHFFFAOYSA-N	493.401	2.065	0	40	JEAB	
Cc1nn(C)cc1C(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1	257224752	FDFFGVLFNLEHDD-DEOSSOPVSA-N	458.534	2.418	0	40	JEAB	
CNC(=O)c1cccc([C@H]2CN(CC(=O)Nc3ccc(C)c(NC(C)=O)c3)CCN2C(C)=O)c1	257311472	UJPLJTZNXFHOTJ-HSZRJFAPSA-N	465.554	2.157	0	40	JEAB	
CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O	524732142	ZDCBRUQIIFXNQB-REWPJTCUSA-N	465.550	2.384	0	40	JEAB	biogenic
COc1cccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)c1	1549168272	UIECNVOCGRTMRY-QHCPKHFHSA-N	477.561	2.397	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3406468	BIPHHOJLNSTKIO-UHFFFAOYSA-N	493.607	2.134	0	40	JEAB	
CCN(C(=O)CN(C)Cc1ccc(Cl)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3585374	DXDARDXNTBLQAG-UHFFFAOYSA-N	455.946	2.305	0	40	JEAB	
CN(C(=O)CSc1ncnc2sc3c(c12)CCC3)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9283469	AMZLQGYEUMKIJS-UHFFFAOYSA-N	494.602	2.416	0	40	JEAB	
Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]c(=O)c1NC(=O)c1ccccc1	9518020	YBMFOLRLRLFJSV-UHFFFAOYSA-N	464.551	2.045	0	40	JEAB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(Cl)cc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	9724716	KCBQIKCDXRJHOS-JAZQRGJZSA-N	493.292	2.455	0	40	JEAB	
C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)c1cc(C)n([C@@H]2CCS(=O)(=O)C2)c1C	11580363	VWCNTDFLJRAUEV-QGZVFWFLSA-N	456.520	2.317	0	40	JEAB	
Cc1cc(OCC(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c2c3c(c(=O)oc2c1)CCC3	11867051	GWHVGLSDQZQRLF-QUGAMOGWSA-N	468.550	2.239	0	40	JEAB	biogenic
CC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1C	12689003	CKUVSJVRTZYVEF-KRWDZBQOSA-N	491.566	2.347	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2N)c1	12691706	GTSJOBSGYIPOTI-UHFFFAOYSA-N	496.018	2.469	0	40	JEAB	
O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	12933273	VSVUOINAUUANKC-UHFFFAOYSA-N	461.927	2.140	0	40	JEAB	
O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1	13163646	XGIKLTYYYLRHHJ-ZDUSSCGKSA-N	482.436	2.446	0	40	JEAB	
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)N[C@@H](C)c1ccccc1	13721291	RJTSTMBUYOMGQR-AWEZNQCLSA-N	452.554	2.437	0	40	JEAB	
COc1ccc(CC(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)N1CCOCC1	14184321	WXKKESQVTHQUIN-UHFFFAOYSA-N	487.622	2.171	0	40	JEAB	
O=C(O)c1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)no1	15673454	HTQBCRHRODXYLE-HOTGVXAUSA-N	467.526	2.038	0	40	JEAB	biogenic,in-vitro
CN1CCN(c2ccc(NC(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3Cl)cc2)CC1	15858291	RVCCAXUUSPAJPY-UHFFFAOYSA-N	462.959	2.411	0	40	JEAB	
O=C(c1ccccc1)c1ccc(OCC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1	16044517	UCCBJXMDEQTFLF-IFMALSPDSA-N	457.548	2.491	0	40	JEAB	
CN(c1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)c1)S(C)(=O)=O	20111556	JJEJKYOTVBNGAH-UHFFFAOYSA-N	451.570	2.260	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)NC[C@H]3CCCO3)cc1)C2=O	20457476	OOLPRQUGRIMNCE-UXHICEINSA-N	477.517	2.305	0	40	JEAB	
CN1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccc(-n3cccn3)cc2)CC1	20503861	NKYBJZBLKKIRQF-SXWKCWPCSA-N	453.660	2.117	0	40	JEAB	biogenic,in-vitro
Cc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1	22786204	AIPZNSIZMSAOJT-FQEVSTJZSA-N	473.595	2.194	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)COC(=O)c2cc(OC)c(Br)c(OC)c2)CC1	23229679	HARLVRMJJYFOIJ-UHFFFAOYSA-N	473.320	2.360	0	40	JEAB	
CN(C)CCNC(=O)CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1	31814360	MVASTYPHJYFOQM-AREMUKBSSA-N	493.608	2.168	0	40	JEAB	
CN1CCN(C(=O)[C@H]2CN(C(=O)CCc3nc(-c4ccc(F)cc4)no3)c3ccccc3O2)CC1	32936575	QLKOWNOCYDKWKB-OAQYLSRUSA-N	479.512	2.377	0	40	JEAB	
CCOC(=O)CSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)s1	49586895	RMQNKZPIXXROKW-CYBMUJFWSA-N	474.561	2.124	0	40	JEAB	
O=C(/C=C/c1cccc(Br)c1)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	62566488	ZIZOHAUYCNWJFH-BQYQJAHWSA-N	479.400	2.126	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4cccn4C)CC3)O2)cc1	96036707	ZKQIASUNMNJGMV-OAQYLSRUSA-N	463.538	2.077	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCC(C2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)CC1	100238034	IGIIMNPTSXFCGG-QFIPXVFZSA-N	494.633	2.468	0	40	JEAB	
COc1ccc(-c2noc(CN(C)C(=O)CN(Cc3ccc(C)cc3)S(C)(=O)=O)n2)cc1	225498662	XLDTXRUNSAIARB-UHFFFAOYSA-N	458.540	2.474	0	40	JEAB	
CCOc1ccc(-c2noc(CN(C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1	225565758	QVVOLRWCFGWWKD-UHFFFAOYSA-N	486.550	2.428	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1[C@@H](C)CCC[C@H]1C	245284387	RLBJMXHHBOVXJW-ZMMAXQRCSA-N	480.583	2.332	0	40	JEAB	
COc1cccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	260935040	OHBZBRBTMZHMDG-LSDHHAIUSA-N	454.570	2.131	0	40	JEAB	
CN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409190071	VPIVXDWZFJDHEM-RUDMXATFSA-N	481.040	2.040	0	40	JEAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2cnn(C)c2)CC(=O)N1	643559394	UWANYXRTASYAJB-IBGZPJMESA-N	475.977	2.259	0	40	JEAB	
C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)c1cc(F)cc(F)c1)CC2	643564786	GATWZVVGPWHPAO-INIZCTEOSA-N	451.514	2.399	0	40	JEAB	
Cn1ncnc1-c1ccc2c(c1)NC(=O)CN1CCN(C(=O)c3cccc(Cl)c3)C[C@@H]1CO2	1772594541	JYLFHFPPFXLPNT-GOSISDBHSA-N	466.929	2.293	0	40	JEAB	
Cc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1I	675560	DTUNXJARFLRSGW-UHFFFAOYSA-N	475.333	2.374	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1	3416054	CMSWFBDYGQHHRI-UHFFFAOYSA-N	450.476	2.431	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C	8824752	GIPPAFNGLDEHCY-RMKNXTFCSA-N	474.535	2.294	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1	8917469	VFWGZSKEBLWDAK-UHFFFAOYSA-N	466.928	2.004	0	40	JEAB	
Cc1ccc(NCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1S(=O)(=O)N1CCOCC1	9139793	DILIEKUEJVIOFK-UHFFFAOYSA-N	490.973	2.301	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	9492145	QJFQLJVBFHGZQB-WOJGMQOQSA-N	489.619	2.230	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)NC(=O)N[C@H]1C	9741875	NZKNEJXPZFZFOZ-AWEZNQCLSA-N	480.473	2.364	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	10232105	UQDXZNZLJLUGCF-GOSISDBHSA-N	450.411	2.305	0	40	JEAB	
C[C@@H](CSc1nc2ccccc2s1)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	10249290	IIFGWHVCVJCVJU-CQSZACIVSA-N	485.639	2.213	0	40	JEAB	
S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1	12602559	MGOYJTQYRXBMFM-GMQQYTKMSA-N	499.769	2.448	0	40	JEAB	biogenic,in-vitro
CCCn1c(=O)n(C[C@H](O)COc2cccc3ccccc23)c2cc(S(N)(=O)=O)ccc21	13020311	JCNAULDAQYLUHL-KRWDZBQOSA-N	455.536	2.454	0	40	JEAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)N2CCN(C(=O)Nc3cccc(F)c3)CC2)cc1OC	13084762	IJJFCHCPPWUUDI-FQEVSTJZSA-N	472.517	2.266	0	40	JEAB	
O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1	13164242	CFFUUJVUUWWVLS-NRFANRHFSA-N	492.605	2.466	0	40	JEAB	
NC(=O)CNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1	14246506	DNCOOUNQGUMUEX-LJQANCHMSA-N	461.590	2.361	0	40	JEAB	
COCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1cc(=O)oc2cc(OC)ccc12	19420094	UJFDHUKIBRSRQD-AREMUKBSSA-N	492.484	2.470	0	40	JEAB	
COc1cc2ncn(CC(=O)NCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c2cc1OC	20729950	KBGVVILWXMITKU-UHFFFAOYSA-N	478.549	2.011	0	40	JEAB	
Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)C(=O)[C@H](C(=O)O)[C@@H]2S[C@@H](C)N32)CC1	21985524	FDVXVWGZQHURLL-AHYKXKOGSA-N	463.487	2.125	0	40	JEAB	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)Nc3ccccc3I)CC2)C1	22932322	IWDHOXGNIVXWGD-IAGOWNOFSA-N	498.409	2.352	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	23703181	KRMPICPKNWNHCD-UHFFFAOYSA-N	473.942	2.052	0	40	JEAB	
O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	32747436	GDXWUCYNOKPQRF-AWEZNQCLSA-N	486.937	2.252	0	40	JEAB	
C[C@@H](Oc1ccc(-c2nnco2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	32957530	PNOCQAACZIQIFF-OAHLLOKOSA-N	458.496	2.164	0	40	JEAB	
Cc1ccc(Cl)cc1NC(=O)Cn1nc2c(N3CCOCC3)nc3ccccc3n2c1=O	35425684	UDWYZSVDGJRHCH-UHFFFAOYSA-N	452.902	2.481	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N(Cc2ccccc2)Cc2ccco2)CC1	36447640	XRMOBVFTOWIWQJ-UHFFFAOYSA-N	472.567	2.420	0	40	JEAB	
O=C(Nc1nc2c(s1)CN(C(=O)[C@@H]1CC(=O)N(c3ccc(F)cc3)C1)CC2)[C@@H]1CCCO1	77142944	LWYJJIFWGPURQJ-DYVFJYSZSA-N	458.515	2.338	0	40	JEAB	
CN1C(=O)N(C2CCCCC2)[C@H]2O[C@@H]([C@H]3O[C@@H]4[C@@H](O3)N(C3CCCCC3)C(=O)N4C)O[C@H]21	102754639	MGAMHFAZKYARCL-MUJBESKKSA-N	450.536	2.437	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)N1CCOc2ccccc21	222831632	KBNLWQWBOLBKDY-UHFFFAOYSA-N	452.916	2.165	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O	223122560	LSMIUOZUFYLTMG-HXUWFJFHSA-N	481.596	2.051	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	225389344	LNXQTCDQGJUEPN-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
Cc1c(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c(=O)n(-c2ccccc2)n1C	225800868	GLXYMCDNLDRCME-UHFFFAOYSA-N	470.536	2.389	0	40	JEAB	
CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)cc1	408664316	ZJJNCMUVQGDWDL-LJQANCHMSA-N	481.505	2.175	0	40	JEAB	
O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(CC2CC2)CC3=O)CC1	958317678	CPEQFOSAYOJHKQ-ZEQRLZLVSA-N	494.636	2.003	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(C(=O)OC(C)C)c1C	2803733	LYWVEONYTKWJAU-UHFFFAOYSA-N	460.574	2.409	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Br)cc1	3188670	JLNHXJZSEUZCEK-UHFFFAOYSA-N	455.330	2.488	0	40	JEAB	
COc1cccc(N2C[C@H](O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1	4038890	GZSKHUTUODKPJH-IBGZPJMESA-N	461.522	2.051	0	40	JEAB	
O=C(CN1CCN(C(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)CC1)N1CCCC1	8727519	GXRCPDRFLYEIQO-IBGZPJMESA-N	455.628	2.242	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1	8734754	BIBHGUKCQDCFEJ-WIYYLYMNSA-N	499.699	2.326	0	40	JEAB	
Cc1ccc(N2CCn3c2nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c3=O)cc1	8849697	FQRYYBVZRSRAOM-UHFFFAOYSA-N	461.400	2.402	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCCOc3cc(C)ccc3C)c2)CC1	9508794	RRYOOCJEHSVHNR-UHFFFAOYSA-N	460.552	2.392	0	40	JEAB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1S(=O)(=O)N1CCCC1	9818261	OWKWXNNNIKOOHI-INIZCTEOSA-N	461.540	2.450	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccc(F)cc2)cc1OC	10111426	KZAWOJWICRVDQG-UHFFFAOYSA-N	453.536	2.106	0	40	JEAB	
Cc1cc(C)n(CCCNC(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2)n1	10200549	JVKWXUAVXXLYFZ-UHFFFAOYSA-N	455.588	2.216	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H](C)OC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)cc1S(=O)(=O)N1CCOCC1	11135307	FFPKYNIQGBUTKD-KAKFPZCNSA-N	492.594	2.282	0	40	JEAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(OC)c3n2C)cc1	11847453	BZAVIAZKTRQADJ-GHVJWSGMSA-N	493.607	2.273	0	40	JEAB	
COc1ccc(OC)c(NS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2OC)c1	11906650	BJRVGWZCXXBCMJ-UHFFFAOYSA-N	456.542	2.443	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)CC2)s1	12918895	IVJHEEIACJYLSO-UHFFFAOYSA-N	485.653	2.232	0	40	JEAB	
C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	13163332	BEXLUGSAXIOBFW-CYBMUJFWSA-N	451.483	2.263	0	40	JEAB	
COc1cc(NC(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)cc(OC)c1OC	13720569	KEQTZPHJOBUANR-UHFFFAOYSA-N	480.521	2.369	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)c(=O)[nH]c1=O	14669775	YTGPFNMOJJVCDH-IBGZPJMESA-N	469.586	2.265	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1	15980470	VEAGKUHMFRSOBK-UHFFFAOYSA-N	454.434	2.248	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	20031332	JPUCYRWFJVUHMO-HNNXBMFYSA-N	486.015	2.108	0	40	JEAB	
Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(C)n(CC(=O)Nc4cccnc4)n3)=C2)cc1	20366898	GZAPNGHZEMGHHA-UHFFFAOYSA-N	493.549	2.036	0	40	JEAB	
Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCCN4CCCC4=O)nnc23)cc1	20861431	JPJRWDFRXQKIDC-UHFFFAOYSA-N	486.576	2.462	0	40	JEAB	
O=C(NCC(F)(F)F)c1ccc(CN(C(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)C2CC2)cc1	23100793	CWVKGKYFFIOIEJ-UHFFFAOYSA-N	474.439	2.173	0	40	JEAB	
C[C@H](OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)Nc1ccc(N2CCOCC2)cc1	24773845	OCDDNUWNXBLVNO-ROUUACIJSA-N	495.532	2.218	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)sc(C(=O)N(C)C)c1C	32859608	XQWBMIGJLAHWSO-VERVWZFWSA-N	478.571	2.374	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCc2ccccc2C1	36386919	UTLPCYRHDMYAMT-UHFFFAOYSA-N	451.951	2.370	0	40	JEAB	
COc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccccc4C)c3=O)n2)cc1OC	38486639	MXHPDXREPWCNEX-UHFFFAOYSA-N	459.466	2.460	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1N1CCCC1=O	38752661	DODSKVQOULSRHH-UHFFFAOYSA-N	473.551	2.057	0	40	JEAB	
Cc1cc(=O)c(C(=O)N[C@H](C(=O)N2CCOCC2)c2ccccc2)nn1-c1ccccc1F	40146415	BVBVPOMJZHZVEP-NRFANRHFSA-N	450.470	2.010	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(CC(C)C)c(=O)c3sccc32)CC1	57486029	NSLZPKLCPNLZPZ-UHFFFAOYSA-N	456.568	2.238	0	40	JEAB	
O=C(CS[C@H]1CCS(=O)(=O)C1)Nc1ccccc1N1CCN(CCc2ccncc2)CC1	60366410	AYEHEYOJCRBQRU-FQEVSTJZSA-N	474.652	2.305	0	40	JEAB	
CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cccc(C)c1)S(C)(=O)=O	223285449	IORXNGVZTBYUJD-ZDUSSCGKSA-N	458.587	2.295	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223620559	DCSDHSFAMIZWQW-GOSISDBHSA-N	489.594	2.086	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)cc1	224261317	DUYQUDAUYSABCN-IBGZPJMESA-N	463.575	2.483	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(-n2ccnc2)cc1	224952303	YQVFQALUXQOYOQ-UHFFFAOYSA-N	484.578	2.151	0	40	JEAB	
O=C(COc1ccc(N2C[C@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1ccccc1	408615248	NYZSBEZNUCAFMX-LJQANCHMSA-N	461.522	2.460	0	40	JEAB	
COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2C)C1	408662108	XDHFAEOAJPDRHA-AWEZNQCLSA-N	459.886	2.332	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)CC1	409272019	XSOLPLDOMWUGPL-UHFFFAOYSA-N	495.985	2.498	0	40	JEAB	
Cc1cc(C)n(CC(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)n1	643558955	HPSLRDAVVHDAGK-MRXNPFEDSA-N	475.977	2.089	0	40	JEAB	
O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@]2(CO1)CN(c1cc(C(F)(F)F)ncn1)CCO2	2056226547	ULSGCHOELYEJAN-HNAYVOBHSA-N	458.387	2.454	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2N2CCOCC2)cc1OC	932367	KEZUHVQSXZBOQH-UHFFFAOYSA-N	456.528	2.247	0	40	JEAB	
Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1Cc1ccccc1	2662164	CRQYHVZVESOYCP-UHFFFAOYSA-N	471.608	2.260	0	40	JEAB	
O=C(OCn1nnc2ccccc2c1=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	3256566	MXWWYEGTEYLLDZ-UHFFFAOYSA-N	476.514	2.353	0	40	JEAB	
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1	3424409	OGDGGKDUXVUGSH-UHFFFAOYSA-N	487.468	2.222	0	40	JEAB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O	3459499	UCROLGBRQICXCZ-NRFANRHFSA-N	473.327	2.279	0	40	JEAB	
COc1ccc(Cl)cc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3557061	RLWFERANCHQYSQ-UHFFFAOYSA-N	452.916	2.267	0	40	JEAB	
C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	8724842	QCOVVCZUWDGNSU-GOSISDBHSA-N	498.609	2.187	0	40	JEAB	
COc1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC	9138678	UDOXKZBVAOEMSB-UHFFFAOYSA-N	478.523	2.292	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCOCC1	9442775	FAPUXSWSSKPDDH-UHFFFAOYSA-N	452.963	2.232	0	40	JEAB	
CCN(C(=O)CSc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9633151	HRGITOLLDLPLCY-UHFFFAOYSA-N	451.508	2.454	0	40	JEAB	
C[C@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	9714722	DOHXNKBETLUDTC-AWEZNQCLSA-N	467.931	2.332	0	40	JEAB	
O=C(/C=C/c1ccc2c(c1)OCCCO2)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	12734346	SWBVJMURZBPSMA-ISGGHPHESA-N	450.491	2.372	0	40	JEAB	
C[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C	12813888	VHDYRCOENUOZGZ-OAHLLOKOSA-N	459.524	2.051	0	40	JEAB	
Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccccc3Br)CC2)cc1	13601350	GCIQXBNARNNENZ-UHFFFAOYSA-N	473.371	2.270	0	40	JEAB	
CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	16070770	WRRQWQDXMFYYKH-UHFFFAOYSA-N	451.570	2.412	0	40	JEAB	
Cc1ccc(-n2nnnc2CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C	17053406	ALBCCFKMTVZRCX-UHFFFAOYSA-N	454.556	2.384	0	40	JEAB	
CCCCCCOc1ccc(N2C(=O)C[C@H](NCCCN3CCC(C(N)=O)CC3)C2=O)cc1	18093465	LDDUKXDWEOBCTF-QFIPXVFZSA-N	458.603	2.455	0	40	JEAB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)CC2)c1	21787902	DACHDNAJZHHSOE-UHFFFAOYSA-N	456.568	2.366	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C(=O)NC(N)=O)C(C)C)n2CC	22580775	RABDJZXBFUVTEW-MRXNPFEDSA-N	455.606	2.398	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccnn2Cc2ccccc2Cl)c1	23272810	RGINQLMJLULBNY-UHFFFAOYSA-N	477.974	2.416	0	40	JEAB	
Cn1c(=O)n(CCC(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)c2ccccc21	25009807	XSQHKNBERFXGRH-UHFFFAOYSA-N	452.540	2.186	0	40	JEAB	
O=C(NC[C@H]1CCCO1)c1nnsc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1	25183867	USACYUBMMRLHLM-OAHLLOKOSA-N	450.952	2.454	0	40	JEAB	
COc1cc(C(=O)N2CCN(c3ncnc4cc5c(cc34)OCCO5)CC2)cc(OC)c1OC	28556154	BNIPKRXTOJIYME-UHFFFAOYSA-N	466.494	2.389	0	40	JEAB	
COc1cc(CNC(=O)[C@@H]2CS[C@@]3(C)CSCC(=O)N23)ccc1OC[C@@H]1CCCO1	40150400	BTNKFLGJVUWMQK-QYWGDWMGSA-N	452.598	2.276	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	63376313	CBALRDQHCBLURK-OALUTQOASA-N	464.971	2.414	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)CC1	69508664	WHCPLOBUWVBSRS-CYBMUJFWSA-N	469.585	2.360	0	40	JEAB	
COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)N2CCOCC2)cc1	105534409	CPOOMBYFLRSAFN-XDHUDOTRSA-N	473.595	2.345	0	40	JEAB	
CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)CC)s3)n2)cc1	223042644	HDHAQRYAZNCRHJ-UHFFFAOYSA-N	452.518	2.156	0	40	JEAB	
CCCc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1	224035653	RVAFZXWJYFDPLS-UHFFFAOYSA-N	462.568	2.477	0	40	JEAB	
CCc1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC	224342857	OYERSTYMHBPPSS-UHFFFAOYSA-N	468.597	2.399	0	40	JEAB	
CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)ccc21	225105356	ZFIKSBUCLPKPET-UHFFFAOYSA-N	452.533	2.474	0	40	JEAB	
COc1ccc(NC(=O)CN2C[C@]3(NC(C)=O)CN(C(C)=O)CC[C@@H]3[C@H]2c2ccccc2)cc1	257210249	BTUGVXBVCZPFHK-LGPLSSKUSA-N	464.566	2.434	0	40	JEAB	
CO[C@@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@@]12CCCO2	257325971	WVFMYDXNANQXKX-IRLDBZIGSA-N	451.589	2.070	0	40	JEAB	
CCOc1ccccc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1	408616565	AKKAATRMJVNKIW-UHFFFAOYSA-N	475.611	2.428	0	40	JEAB	
COc1cc(CCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1OC	8693900	TYTGGCXLOYIGOY-UHFFFAOYSA-N	480.539	2.077	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc(C(=O)N3CCc4ccccc4C3)c2)cc1	8994011	VUWVMWINHIDAOQ-UHFFFAOYSA-N	499.614	2.054	0	40	JEAB	
CCOc1ccc(-n2c(-c3ccc4c(c3)OCO4)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1	9126728	ZIZKQVREMRJGFB-UHFFFAOYSA-N	459.462	2.470	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)C[C@@H](C)O1	9129639	VHNLTMAJPVRSNT-IAGOWNOFSA-N	468.535	2.283	0	40	JEAB	
NC(=O)c1cc(NC(=O)COC(=O)CSc2cc(Cl)ccc2Cl)cc(C(N)=O)c1	9441869	AZOUBRIIHLBJLO-UHFFFAOYSA-N	456.307	2.465	0	40	JEAB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)C2=O)cc1	9604668	URRFZTLHQMMNEJ-HSZRJFAPSA-N	455.536	2.357	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCN(c2ccc(O)cc2)CC1	10037368	FTZXWACDPAXTDA-UHFFFAOYSA-N	498.584	2.390	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cnn(Cc4ccccc4)c3)CC2)c1	10443692	QQRGXINITZMTPZ-UHFFFAOYSA-N	470.551	2.095	0	40	JEAB	
Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1	11904037	GROHPPWWWTXWQU-UHFFFAOYSA-N	477.608	2.189	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(NC(=O)C(C)(C)C)cc3)cs2)n(C)c1=O	12573098	OLCHHLMCVFEOOF-UHFFFAOYSA-N	495.565	2.181	0	40	JEAB	
CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1	12716692	UENXZKNANMXJOB-INIZCTEOSA-N	455.577	2.413	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O[C@@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	12866082	SENJQPCQFSBDAI-QEORTHHSSA-N	493.409	2.325	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(CC)CC2)cc1C	22247455	LDVQPSIESGSQDP-JOCHJYFZSA-N	459.612	2.447	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1	22710273	NWYLANOJOYJMAW-QJKHOBJASA-N	474.489	2.133	0	40	JEAB	
O=S(=O)(NCCNS(=O)(=O)c1cccc(Cl)c1)c1ccc(Br)cc1	28051539	RFVWHHFJYWXJAM-UHFFFAOYSA-N	453.767	2.359	0	40	JEAB	
Cc1nnc(S(=O)(=O)Nc2ccc3c(c2)OCO3)n(Cc2ccc(Br)cc2)c1=O	32611943	ZUAVWIUCSBFXRU-UHFFFAOYSA-N	479.312	2.287	0	40	JEAB	
COc1cc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc(OC)c1OC	34966665	WSLJYRFGWXGQRY-HJSBDDGSSA-N	453.476	2.237	0	40	JEAB	
COc1cccc(NC(=O)COc2ccc(C(=O)NCCCN3CCC[C@H]3C(=O)N(C)C)cc2)c1	58307615	UXOKERSWGJKWSZ-QHCPKHFHSA-N	482.581	2.385	0	40	JEAB	
COc1ccc(OC)c(CCN2CC(=O)N(c3cccc(Cl)c3)[C@H]3CS(=O)(=O)C[C@@H]32)c1	63376243	OCLZXJCWMNFVCV-PMACEKPBSA-N	464.971	2.414	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C(=O)N2	64965703	WBIBFBZDEOMSNB-UHFFFAOYSA-N	461.927	2.227	0	40	JEAB	
COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4cccc(C)n4)CC3)O2)c1	96036665	WWEWQRPAJLRFPC-QFIPXVFZSA-N	475.549	2.442	0	40	JEAB	
COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)s1	222693002	ROLVRIKAHHGXLT-UHFFFAOYSA-N	486.582	2.016	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)s1	223168770	XSSRFLCVJJQRRR-UHFFFAOYSA-N	458.587	2.133	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224568695	TYZVESVLYKHYAP-JOCHJYFZSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225461002	YNDHIUBQQLGZLF-SFHVURJKSA-N	461.584	2.403	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)s1	225791978	PNQUBFCWRSDCRZ-UHFFFAOYSA-N	470.598	2.371	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccccc4)CC3)C2)cc1OC	408562303	YUZHKABQAXLLQP-LJQANCHMSA-N	473.595	2.453	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2NC(=O)c2cccc(OC)c2)cc1	720823	KSJJYNXARLEWSS-IBGZPJMESA-N	498.561	2.363	0	40	JEAB	
COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(C)c(C)c1	1897110	GRZPLMIHPGETPC-QFIPXVFZSA-N	488.422	2.291	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1C	3626795	ZRXJYFYVSTVGGD-OAQYLSRUSA-N	476.386	2.421	0	40	JEAB	
O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3cccc4cccnc34)CO[C@H]12	4222838	QXEUEZRVPOVHKW-XWDORNJCSA-N	461.540	2.107	0	40	JEAB	biogenic,in-vitro
Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1	9120011	JLZIUQKOZWCVLA-UHFFFAOYSA-N	470.482	2.385	0	40	JEAB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1	9515419	LMXOKJXRTJPYGQ-UHFFFAOYSA-N	486.550	2.420	0	40	JEAB	
COc1cccc(-n2c(C)cn3c4c(=O)n(CC(=O)OCc5ccccc5)c(=O)n(C)c4nc23)c1	9829386	WZWFCBYKYFMPSJ-UHFFFAOYSA-N	473.489	2.199	0	40	JEAB	
Cc1nc2ccccc2n1CCNC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	10737295	DSAVSQUZAZMTBJ-UHFFFAOYSA-N	451.552	2.322	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1C	12467453	NCRXIVXMUXFNRO-LJQANCHMSA-N	485.566	2.493	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nncn2-c2ccccc2F)C1=O	12543890	IGVFMQVXAOPEIT-JOCHJYFZSA-N	468.514	2.473	0	40	JEAB	
Cc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)N2CCOCC2)o1	12850836	GTLAIIAOWIEMOZ-XQBPLPMBSA-N	491.610	2.189	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)c1	12870618	PHDICKZGOGUUAC-INIZCTEOSA-N	491.566	2.252	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)c1	12939335	OITLHGHHARYYHI-UHFFFAOYSA-N	493.651	2.122	0	40	JEAB	
C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)n1c(=O)oc2ccccc21	12980314	GMYAMXFMHMKYFX-ZDUSSCGKSA-N	467.906	2.481	0	40	JEAB	
Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)O[C@@H](C)C(=O)N1CCOCC1	13016046	YDIIKQGYGIHXRP-HNNXBMFYSA-N	450.488	2.339	0	40	JEAB	
CCOC(=O)CC(=O)N1CCC(c2nc(=O)c3nnn(Cc4c(F)cccc4Cl)c3[nH]2)CC1	13565052	YOUNUQNOXYLGLG-UHFFFAOYSA-N	476.896	2.015	0	40	JEAB	
C[C@@H]1Oc2ccc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)cc2NC1=O	14069558	RPMAXKVRQKRGEQ-ZDUSSCGKSA-N	454.508	2.206	0	40	JEAB	
COc1ccc(C)cc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	14094351	ZPWRZSINIABPJQ-XBXARRHUSA-N	458.536	2.321	0	40	JEAB	
COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)cc1	15687807	WQYVKUGGDQDPGN-INIZCTEOSA-N	458.540	2.430	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)C12CC3CC(CC(C3)C1)C2	15737486	JXRBFLJKVVVCTQ-JWEZACLISA-N	480.652	2.487	0	40	JEAB	
Cc1cccc(N2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c1	16010032	ODVQLXGKARNUNG-BKJGLDIHSA-N	466.925	2.147	0	40	JEAB	
O=C(NCC(=O)N(CCN1CCOCC1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1	20142435	CTABXSSTISZAES-QFIPXVFZSA-N	488.610	2.032	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)N(Cc3cccs3)[C@H]3CCS(=O)(=O)C3)CC2)cc1F	22912469	BMKMZBOIUXWDEI-IBGZPJMESA-N	495.642	2.229	0	40	JEAB	
Cc1nc(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2c(C)c(C)sc2n1	23989965	PXRQYRKTTLNJLR-OAHLLOKOSA-N	454.643	2.040	0	40	JEAB	
COc1ccc(CC(=O)N(C)CCOc2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCOCC1	24188290	ZGLFHOWZXJZPCO-UHFFFAOYSA-N	476.595	2.413	0	40	JEAB	
COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1NCc1cc(OC)ccc1OC	24212399	IVRFATFUHQTASF-UHFFFAOYSA-N	450.513	2.123	0	40	JEAB	
Cc1cccc(NC(=O)CN2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)c1C	36384135	YWLRZPHCVIOXKU-UHFFFAOYSA-N	469.586	2.031	0	40	JEAB	
CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(Br)cc1	48261497	YPGPEMCZHIZJOQ-UHFFFAOYSA-N	476.393	2.149	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)nc(O)n2Cc1ccccc1Cl)c1cccnc1	95190784	KGFPWKQTMBXUHB-IBGZPJMESA-N	479.802	2.185	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)c2ccccc2O1	222620931	JJLNYZATNRGBNS-FQEVSTJZSA-N	492.525	2.202	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2F)cc1	226022219	AIFGUCSHHSGNCL-UHFFFAOYSA-N	463.560	2.352	0	40	JEAB	
CCc1noc(CCC(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(N)=O)C2)n1	257334499	YGEXOGSNSCXFLW-BBRMVZONSA-N	465.348	2.499	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1cccc(OC)c1	409109521	GPRVZTRIUKXTGI-AGGMBTAESA-N	489.553	2.438	0	40	JEAB	
C[C@H](NC(=O)NCc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)c1cccc(S(N)(=O)=O)c1	514013774	RCPZCFIXDIFNEC-ZACQAIPSSA-N	474.583	2.144	0	40	JEAB	
O=C(C[C@@]1(COc2ccc(F)cc2)CN(C(=O)CCCc2ccncc2)CCO1)N1CCOCC1	585285766	SRUWZKUGJZFJFJ-SANMLTNESA-N	485.556	2.469	0	40	JEAB	
Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC2(CCCCOCCNC(=O)[C@H](C)NC2=O)CC1	643564095	GWGRGFLWWZPRCJ-INIZCTEOSA-N	484.519	2.453	0	40	JEAB	
COc1cccc(CCN2C[C@@]34CN(Cc5cccc(OC)c5)C[C@@H](C[C@@H]3S2(=O)=O)O4)c1	2055785305	RNLCWCOUJBOFHQ-SGNDLWITSA-N	458.580	2.304	0	40	JEAB	
O=C1COc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)NCc4ccccc4)ccc3O)cc2N1	3240673	XDPWLAIMWABJSI-UHFFFAOYSA-N	496.497	2.241	0	40	JEAB	
COCCN(CCOC)C(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12	3295752	MUNNLCGYXVSEHT-UHFFFAOYSA-N	467.551	2.247	0	40	JEAB	
COc1cc(C(=O)N2CCC(NC(=O)[C@H](Cc3ccc(C)cc3)NC(C)=O)CC2)cc(OC)c1OC	4409878	DFTWYFHAUAIOLG-QFIPXVFZSA-N	497.592	2.489	0	40	JEAB	
CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O	8709012	IJOBCHQAAPXBIY-RUZDIDTESA-N	459.506	2.120	0	40	JEAB	
CCCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c2c1=O)CCC3	9003940	UPMMYQXQGNLOAV-LBPRGKRZSA-N	455.627	2.094	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1S(=O)(=O)N1CCOCC1	9283601	MYCBZGBHETZFMB-UHFFFAOYSA-N	486.905	2.304	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccccc3C)n2C)cc1	9306173	STRSGSUHPOUKOA-GOSISDBHSA-N	455.540	2.326	0	40	JEAB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(C)c(C(C)=O)s3)cc2)CC1	9404811	PHWLVKIVOFMIIG-UHFFFAOYSA-N	480.568	2.369	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCCC3)n2N)c1	9507930	IONQPGLBRGDCIB-UHFFFAOYSA-N	466.633	2.230	0	40	JEAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O	9603428	WVNZBPCWZINLLG-KRWDZBQOSA-N	464.522	2.349	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9869643	PUYKJCUFICPIDH-UHFFFAOYSA-N	468.579	2.499	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1OC	10433674	BNGAGXQYLMHZDI-FQEVSTJZSA-N	478.498	2.488	0	40	JEAB	
C[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	11363778	VRENIHQFBMTVJP-GOEBONIOSA-N	488.591	2.342	0	40	JEAB	
CC(=O)Nc1ccc(-c2csc(NC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)n2)c(F)c1	12779455	MPIDSHUANQJPIH-UHFFFAOYSA-N	461.500	2.344	0	40	JEAB	
COc1ccccc1CNC(=O)CCn1c(=O)c2sccc2n(CC(=O)N2CCCCCC2)c1=O	13607522	XXLZLRKLENGASB-UHFFFAOYSA-N	498.605	2.342	0	40	JEAB	
Cc1c(C)c2ccc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc2oc1=O	13609515	RJPVAVRZJUFVSS-QHCPKHFHSA-N	478.501	2.299	0	40	JEAB	
COCCn1c(SCC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)nnc1-c1ccccc1	14124476	RSFQLABBNAKXDG-UHFFFAOYSA-N	472.571	2.216	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)cc1	14199065	UBTGKYFUGYKXLS-XMMPIXPASA-N	480.546	2.496	0	40	JEAB	
COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c(OC)c1	14246728	ITFIFVWCUKXQJL-UHFFFAOYSA-N	451.545	2.368	0	40	JEAB	
O=C1C(=O)N(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C(=O)N1Cc1ccccc1	14248581	HNWNUBOYPRVFJJ-UHFFFAOYSA-N	492.557	2.095	0	40	JEAB	
Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1	19078656	KNDCLAXCUOVIQT-UHFFFAOYSA-N	468.564	2.332	0	40	JEAB	
O=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1ccc(N2CCOCC2)cc1	23596082	KTPDSHJRVBGUGD-UHFFFAOYSA-N	454.552	2.346	0	40	JEAB	
NS(=O)(=O)c1ccc(N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)nc1	24001971	WCAMULSNPZNROF-UHFFFAOYSA-N	488.620	2.078	0	40	JEAB	
COCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1	26117804	APTSLAVLFVUVIE-UHFFFAOYSA-N	493.607	2.058	0	40	JEAB	
CCOCCCn1c(SCC(=O)N2CCN(C)CC2)nc2ccc(Br)cc2c1=O	32672245	QAPVVSVTHFHJHH-UHFFFAOYSA-N	483.432	2.452	0	40	JEAB	
O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCN(c2ccccc2F)CC1	36594995	SRDGKQLUHREIJE-GOSISDBHSA-N	468.485	2.308	0	40	JEAB	
COc1cccc(-c2ccc(=O)n(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)n2)c1	61718524	DUAYFNBMESQFGE-IBGZPJMESA-N	453.520	2.139	0	40	JEAB	
Cc1ccccc1N1CCN(CC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)CC1	97993270	LWWOBBASXQLJRZ-RCCKNPSSSA-N	465.579	2.365	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223580186	GKOAFQCPIHLMSH-SFHVURJKSA-N	478.590	2.300	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223609480	DMAOPOLMWCUEFN-SFHVURJKSA-N	491.610	2.332	0	40	JEAB	
O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1	224333401	ODUBYOFNDSSRRK-UHFFFAOYSA-N	465.579	2.491	0	40	JEAB	
Cc1cc(C)c(C)c(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	224467712	IYTPXIJLEBIYEE-UHFFFAOYSA-N	462.568	2.207	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(N)=O)C2)c1	257270771	MVPLKQRBCMWCPE-KSSFIOAISA-N	452.504	2.177	0	40	JEAB	
CCOc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cc1	260902855	XFTYWTSUHQNCNO-LJQANCHMSA-N	475.611	2.388	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl	408597734	XRSPIJPDGKMUBA-HNNXBMFYSA-N	495.985	2.089	0	40	JEAB	
COCC(=O)NC1CCN(c2nnc(Cc3ccc(Cl)cc3)n2Cc2cnn(C)c2)CC1	1555208001	GKQGEYYKAXMJJQ-UHFFFAOYSA-N	457.966	2.036	0	40	JEAB	
O=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1	2662301	MOJHWIRLYLRUNW-UHFFFAOYSA-N	476.514	2.353	0	40	JEAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1c[nH]c2ccccc12	3315233	VEWBBSHQKBDQSI-HXPMCKFVSA-N	450.900	2.275	0	40	JEAB	
COc1ccc(CCN(C(=O)CCC(=O)O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1	6973457	DOKIGZKMVARUMQ-FQEVSTJZSA-N	454.479	2.272	0	40	JEAB	
Cn1c(-n2ncc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c(Cl)c2=O)nc2ccccc21	9129808	IXSZFFXEVMPULO-UHFFFAOYSA-N	484.969	2.284	0	40	JEAB	
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9873693	FAEFBVNHGREIJE-UHFFFAOYSA-N	494.617	2.425	0	40	JEAB	
CCOc1ccc(NC(=O)Cn2nc3c(=O)n(-c4ccc(Br)cc4)ccn3c2=O)cc1	12414658	NSEBWOKULSSXLR-UHFFFAOYSA-N	484.310	2.447	0	40	JEAB	
O=C(c1ccc(F)cc1)[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1ccccc1=O	12630583	UEVSZNJVSDQVLB-DEOSSOPVSA-N	477.492	2.485	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NC(=O)Cc1ccccc1	12639236	ZZRJWSPAWWRRPU-UHFFFAOYSA-N	458.536	2.294	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)CC(=O)Nc1c(C)cccc1C	13037910	LDNIZACNHQVSTM-UHFFFAOYSA-N	488.610	2.142	0	40	JEAB	
Cc1nc2ccccn2c1C(=O)NNC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O	17580648	ABCQOARVINHHPY-VWLOTQADSA-N	470.489	2.024	0	40	JEAB	
COc1ccc(OCCN2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1	22132285	HJCDXNOBYBKCMX-UHFFFAOYSA-N	475.611	2.204	0	40	JEAB	
CCOC(=O)N1CCN([C@@H](c2ccc(OC)cc2OC)c2c(O)cc(C)n(CCOC)c2=O)CC1	22697808	SWFSBBRUQGIJAJ-QHCPKHFHSA-N	489.569	2.389	0	40	JEAB	
CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2cc(C(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)c1	25162958	JCAINKOQXUGVCV-INIZCTEOSA-N	482.628	2.479	0	40	JEAB	
COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O	25186261	FQSVTANNQILHRO-UHFFFAOYSA-N	451.479	2.325	0	40	JEAB	
CCS(=O)(=O)Nc1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1	25596833	WMXAKNFJVORCPV-UHFFFAOYSA-N	465.597	2.340	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	31580470	IZLUWIBWWZNYDA-JOCHJYFZSA-N	457.596	2.236	0	40	JEAB	
COc1ccc(NC(=O)CN(C)C(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1	32966630	MPISTWZDCPGJRQ-GOSISDBHSA-N	469.538	2.201	0	40	JEAB	
CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(C(=O)OC)cc1	35374083	XIBMHLACCCDRRS-UHFFFAOYSA-N	475.505	2.162	0	40	JEAB	
CCn1c(=O)c2ccccc2n2c(CNc3cc(S(=O)(=O)NC4CC4)ccc3OC)nnc12	40061251	WSBDTCZWEBXSSA-UHFFFAOYSA-N	468.539	2.126	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)ccc1OC	222902686	WEHNDOLMCBGKTG-QFIPXVFZSA-N	495.557	2.328	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225463591	WOEBVUZAZOJPGZ-JCGIZDLHSA-N	476.371	2.254	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3ccc(Cl)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	230081590	CBALRDQHCBLURK-RTBURBONSA-N	464.971	2.414	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1NC(=O)c1ccc(Cl)cc1	408590328	GAALGOLZXSZXSF-UHFFFAOYSA-N	453.948	2.211	0	40	JEAB	
NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1	408592870	KQROTQLRVFDELQ-IBGZPJMESA-N	494.411	2.063	0	40	JEAB	
C[C@H](C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704101	JQEKAMYYXABCTO-AQDCRGGLSA-N	485.606	2.470	0	40	JEAB	
CC(C)[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN2CCCC2)CC(=O)N1	643559101	LVIUJRZRUKJMET-FQEVSTJZSA-N	479.021	2.308	0	40	JEAB	
CC(=O)N1CCCN(C)CCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)Cc2ccccc21	2037884754	KTJUZOWVJLSVNP-UHFFFAOYSA-N	450.539	2.373	0	40	JEAB	
CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2[C@H]1Cc1cccc(OC)c1OC	1442105	XBQITBGOKDLMGP-AWEZNQCLSA-N	460.508	2.454	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	2637110	CNUSIYSWYUKYPG-UHFFFAOYSA-N	493.390	2.460	0	40	JEAB	
O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1	8918259	GAEKFQZLPDRKLJ-QLXKLKPCSA-N	468.550	2.320	0	40	JEAB	biogenic
CCN(C(=O)CN1C(=O)N[C@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O)[C@H]1CCS(=O)(=O)C1	8966276	SUAQWEITONNLQL-SQJMNOBHSA-N	483.590	2.134	0	40	JEAB	
COc1cccc(-c2nnn(CC(=O)NCC(=O)Nc3ccc(Br)cc3C)n2)c1	8988461	UKDFZTFFTSWBDW-UHFFFAOYSA-N	459.304	2.175	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1	9743117	AOKYGHNVXKDLPW-HXUWFJFHSA-N	473.595	2.104	0	40	JEAB	
Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(CCC(C)C)[C@H](C(=O)NC(C)(C)C)[C@@]34C=C[C@]2(C)O4)no1	12642571	ZHPYJZZZKXKBRN-WUMUPPEPSA-N	458.559	2.423	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(Cc3cccs3)n2C)C1=O	12909300	WOAJXEWVMNXBFO-OAQYLSRUSA-N	470.580	2.448	0	40	JEAB	
COc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12982662	WGVXTZTZONOZMV-OAHLLOKOSA-N	472.523	2.315	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C)c(C)c4C)nn3)CC2)cc1	13009380	VGQGUQUCTIRQQY-UHFFFAOYSA-N	469.571	2.057	0	40	JEAB	
O=C(CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)NCc1cccnc1	13692943	FXMMLTSDPJYQIL-UHFFFAOYSA-N	462.554	2.056	0	40	JEAB	
CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(F)cc1)S(C)(=O)=O	13715810	ZPHLLIDZOGJCBG-HXUWFJFHSA-N	463.531	2.481	0	40	JEAB	
Cc1nn(C)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	14200627	XTAFKAGLQRMRJG-UHFFFAOYSA-N	461.769	2.291	0	40	JEAB	
COc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc(OC)c1OC	15905440	XACIRPTZHLKPIE-RZJPEOLTSA-N	494.500	2.362	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O	15969956	XNWKQKJBUVKJBT-RJESQKRESA-N	472.545	2.476	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1	19211163	XMEDGJQPOODCEE-FQEVSTJZSA-N	472.571	2.161	0	40	JEAB	
CC(C)c1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)cc1	22572325	PJXFXTOHMAIRJC-OFNKIYASSA-N	463.534	2.426	0	40	JEAB	
O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	23751966	VGYNUJXOUPAKCW-OAQYLSRUSA-N	491.573	2.321	0	40	JEAB	
COc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1OCC(=O)N1CCOCC1	58373179	IEDWBAXGQZYBQW-VMPITWQZSA-N	479.577	2.404	0	40	JEAB	
CCn1cc(C(=O)NCCc2ccccn2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338589	QDBGUPMSHKJXNV-UHFFFAOYSA-N	496.637	2.398	0	40	JEAB	
COc1ccc(N2C(=O)[C@H]3SC(N)=C4C(=O)Oc5c(OC)cccc5[C@@H]4[C@@H]3C2=O)cc1OC	95473807	ZTKUTOGHUQFHBD-GJYPPUQNSA-N	468.487	2.190	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(CN(C)CC(=O)N2CCN(Cc3ccccc3)CC2)n1	96316241	WOFWRAXSJXPJLV-UHFFFAOYSA-N	460.586	2.282	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C2)c1	203475851	CDHWMQJMCHLRSZ-OAQYLSRUSA-N	487.622	2.449	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c2ccccc2O1	222753541	SVPLVHWGMHAQMS-QFIPXVFZSA-N	488.562	2.453	0	40	JEAB	
CCOc1ccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)n2)cc1	223432684	USHCJBOVRNGVGM-UHFFFAOYSA-N	466.545	2.450	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224065286	PEZBTBBAGGNFRD-SFHVURJKSA-N	461.584	2.057	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224108171	BZGNIZBFLYYPNO-OAQYLSRUSA-N	461.584	2.405	0	40	JEAB	
NC(=O)[C@@]1(c2ccccn2)CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C1	257242712	IDUBAXHALYQKOK-QHCPKHFHSA-N	491.514	2.395	0	40	JEAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1	408582631	DVXDREXQJXOQGP-UHFFFAOYSA-N	478.523	2.356	0	40	JEAB	
COc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@H]4CCCO4)CC3=O)cc2)c1	408614295	ANUUDMNMWANYPE-VGOFRKELSA-N	467.522	2.361	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)c1	408662718	PGSLLLREBDHEKL-CQSZACIVSA-N	458.467	2.256	0	40	JEAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cc2ccc(F)cc2)CCO1)N1CCOCC1	585283702	GWJLMIFQUZVIBK-RUZDIDTESA-N	474.504	2.433	0	40	JEAB	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCn3ccnc3)[C@@H]21	604419590	IKCMKRVCMVBGLX-HSZRJFAPSA-N	475.505	2.222	0	40	JEAB	
Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	2652352	XGNSYUUOQODPAT-UHFFFAOYSA-N	458.474	2.230	0	40	JEAB	
CC[C@@H](Sc1cc(Cl)c(C)cc1S(=O)(=O)Nc1nc(N)nc(N(C)C)n1)C(=O)O	6013593	FGPRWXULIZEMQN-SNVBAGLBSA-N	460.969	2.238	0	40	JEAB	
CCC[C@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	6501380	ZGUUTNQCSAQQSK-OAHLLOKOSA-N	487.582	2.423	0	40	JEAB	
CCc1ccc(CN(C(=O)c2nc(S(=O)(=O)CC)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1	8868828	AWZDXWCFHHXAPN-INIZCTEOSA-N	486.015	2.316	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc1	8879228	OPCSZSCYGOCTPL-IOUIBGKWSA-N	462.502	2.065	0	40	JEAB	biogenic
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCN(C(=O)c2cccs2)CC1	8981730	SVWWZTVNNLFLFO-UHFFFAOYSA-N	453.568	2.013	0	40	JEAB	
COC(CNC(=O)c1cccc(NC(=O)C[C@H]2SC(Nc3ccccc3)=NC2=O)c1)OC	9439238	QNYSKZJEKRHVNG-QGZVFWFLSA-N	456.524	2.474	0	40	JEAB	
CC(C)c1ccc(-c2nnc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)s2)cc1	9468515	ZOXGWRVGULLDEK-UHFFFAOYSA-N	467.555	2.495	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2	9493188	ZNIPBRVHCLKXHH-QHCPKHFHSA-N	488.562	2.431	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cncc(Br)c3)CC2)c(C)c1	9630897	QMBKCJDLTMXVLX-UHFFFAOYSA-N	496.383	2.151	0	40	JEAB	
CCn1c(COC(=O)CSCC(=O)Nc2cc(C)on2)nc2cc(S(=O)(=O)N(C)C)ccc21	9634760	MFDBZYZWYVKVLW-UHFFFAOYSA-N	495.583	2.018	0	40	JEAB	
COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3ncccc32)cc1	9660597	JTQNLDBKUUWGJT-UHFFFAOYSA-N	474.473	2.040	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	9723567	OVDWYPMYJRFLNS-XMMPIXPASA-N	484.578	2.353	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)NCCc1ccccc1OC	9761918	UISYCJCPVZDILH-UHFFFAOYSA-N	451.479	2.156	0	40	JEAB	
COc1ccc2c(COC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)cc(=O)oc2c1	9787346	SGKFTKIUBMOWLO-UHFFFAOYSA-N	456.476	2.364	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(C[C@@H]3CCCO3)c(=O)c2[C@H]1c1ccc(OC)c(OC)c1	10166085	JNOQLXWXVVPHRQ-HNAYVOBHSA-N	456.495	2.221	0	40	JEAB	
O=C(CSc1nc(Cc2cccs2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	11600174	UCSLDBLACFLVIA-UHFFFAOYSA-N	479.609	2.209	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)CC2)cc1	12743938	KXJDQDMQKWQMQS-KRWDZBQOSA-N	485.562	2.313	0	40	JEAB	
CC(=O)c1cc2c(cc1NC(=O)CN1CCCN(S(=O)(=O)c3ccc(C)cc3)CC1)OCO2	12760664	BNIFEORQPZZDIP-UHFFFAOYSA-N	473.551	2.261	0	40	JEAB	
CCC[C@@H](C(=O)NCc1ccco1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13150977	MBVVNSXCVKRSOJ-FPOVZHCZSA-N	495.573	2.190	0	40	JEAB	
COc1ccc(C(=O)CN2CCN(C(=O)c3cn(C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)cc1	16839084	WAVMRCUOQUJPRL-UHFFFAOYSA-N	485.544	2.325	0	40	JEAB	
COc1ccc(NC(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(Cl)cc3)CC2)cc1	22288895	FUQBXUTWRPNQJR-UHFFFAOYSA-N	459.934	2.253	0	40	JEAB	
O=C([C@H]1CN(C(=O)CCc2nc(-c3ccsc3)no2)c2ccccc2O1)N1CCOCC1	24283184	BPUCDEJWSHHWOJ-GOSISDBHSA-N	454.508	2.384	0	40	JEAB	
COC(=O)[C@H](CN1CCN(c2cccc(Cl)c2)CC1)[C@](O)(c1nccn1C)C(F)(F)F	24927050	YBIDJFBTGSKJKK-LPHOPBHVSA-N	460.884	2.435	0	40	JEAB	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1Cl	31612567	MGNUUSVSGUZSSL-FOIQADDNSA-N	459.955	2.466	0	40	JEAB	
O=C(N[C@H](COc1ccccc1F)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	32936664	AUUFHVXUGGTIMK-FXAWDEMLSA-N	473.526	2.228	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(C)ccc4OC)c(=O)c3s2)C1	33141209	WLLMXQOOLMSCOD-OAHLLOKOSA-N	484.582	2.161	0	40	JEAB	
COc1ccc(NC(=O)CN(C[C@@H]2CCOC2)C2CC2)cc1S(=O)(=O)N1CCCCC1	40118734	FRZZBJKWXAFSSX-KRWDZBQOSA-N	451.589	2.309	0	40	JEAB	
O=C(NCCn1nc(-c2ccco2)ccc1=O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1	44225134	NBQFHIHNMSLCJC-CQSZACIVSA-N	471.311	2.435	0	40	JEAB	
COc1cccc(Oc2nccn3c(=O)n(CC(=O)Nc4ccc(OC)c(OC)c4)nc23)c1	49008397	CDFQSNVMOXQPRV-UHFFFAOYSA-N	451.439	2.348	0	40	JEAB	
COc1ccccc1C1(CNC(=O)C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)CCOCC1	49520808	NVBPLFVMVFLCRH-UHFFFAOYSA-N	487.578	2.038	0	40	JEAB	
O=C([C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	85878183	PTFCOIPEVPTKNN-ILXRZTDVSA-N	496.365	2.486	0	40	JEAB	biogenic
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3[C@@H]3C=CC=NN32)cc1OC	104177216	BGXWMQNBPQJOKP-ZJQURUERSA-N	461.474	2.309	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222435816	OXLUAKVUNPJMRW-INIZCTEOSA-N	451.976	2.432	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222553832	GSIDDVMBKCNXCL-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	225405525	NGUZHBSQCARDCN-UHFFFAOYSA-N	463.556	2.256	0	40	JEAB	
CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCC(=O)O)C(=O)[C@@H]23)ccc1O	239284679	BWSWDBNLAXXHNC-QCKVOFGHSA-N	516.597	2.489	0	40	JEAB	
CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(N)=O)C2)CC1	257322987	WIHTVELMAILDLQ-LPHOPBHVSA-N	466.376	2.179	0	40	JEAB	
CC(=O)NCCCCCC(=O)N1C[C@H](O)[C@H](O)C[C@@]2(C)[C@H]1CCCC(=O)N2Cc1ccccc1F	257338771	YYXMCTRSPWAMBW-VUMQFKOGSA-N	491.604	2.116	0	40	JEAB	
O=C(C[C@H]1C[C@H]2O[C@H](CNCc3cnccc3C(F)(F)F)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1	604381952	WMLRWIUGAVHWON-NLXHMFRLSA-N	483.462	2.321	0	40	JEAB	biogenic,in-vitro
CN1CCC2(CCCCN(C(=O)c3cnc4ccccc4c3)CC[C@H](O)[C@H](O)COC2=O)CC1	643579222	WPKIRPBPKHKFDK-XZOQPEGZSA-N	469.582	2.228	0	40	JEAB	
Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1	8777054	HXDSOBCETIELRQ-HNNXBMFYSA-N	491.639	2.196	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	8855052	QLIQTIWSQAOXPX-MRCZTLKWSA-N	465.531	2.211	0	40	JEAB	
NC(=O)N[C@H](CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1	9217536	BDMQXSGCWDIIMF-OAHLLOKOSA-N	456.977	2.034	0	40	JEAB	
CCC(=O)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1CN(c3ccccc3F)CCN21	9253490	PHDKSLNAXDAKGY-NRFANRHFSA-N	493.539	2.462	0	40	JEAB	
COc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1S(=O)(=O)N1CCCC[C@@H]1C	9582938	RODWRRVZKOOJEJ-HNNXBMFYSA-N	472.523	2.178	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1	9882303	MGYSUAOEGWSQNM-UHFFFAOYSA-N	481.958	2.282	0	40	JEAB	
NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3	12377164	IWFPEYSZRXHHCH-UHFFFAOYSA-N	481.563	2.274	0	40	JEAB	
COc1ccc(CNC(=O)CN(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1	12467126	VIBOFHJOWJQKDF-UHFFFAOYSA-N	467.551	2.413	0	40	JEAB	
CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1	12910254	GRAURRKTIKIUKD-UHFFFAOYSA-N	476.574	2.251	0	40	JEAB	
COC(=O)C1=C(C)N([C@@H]2CCS(=O)(=O)C2)C(=O)N[C@@H]1c1ccc(F)c(Br)c1	12913908	MLAMAKWKWHFDQN-IAQYHMDHSA-N	461.309	2.289	0	40	JEAB	
O=C(CN(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1	13503183	WHVMCCFNVGGOCR-GOSISDBHSA-N	472.007	2.075	0	40	JEAB	
O=C(N=c1[nH]c2ccccc2[nH]1)[C@H]1CCCN(C(=O)[C@@H]2CS[C@H]3c4ccccc4C(=O)N32)C1	13690260	OAHGMYYGRBDOPI-FAHJTYSBSA-N	461.547	2.432	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)Oc2ccc(Cl)cc21	19932518	UMIFHUQTVUDCKP-IBGZPJMESA-N	453.923	2.355	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1	20009975	XLKGGRKUWGPNPA-FQEVSTJZSA-N	496.029	2.077	0	40	JEAB	
CCc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(C)(=O)=O)cc1	20035741	NPZHDAYPQIWMPJ-UHFFFAOYSA-N	495.623	2.447	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(O)c(OCC)c1	20674842	DVRYKBCLABYDNQ-XZOQPEGZSA-N	496.564	2.328	0	40	JEAB	
CCN(CC(=O)Nc1sc2c(c1C(=O)NCCOC)CCCC2)CC(=O)NC(C)(C)C	24794592	LFTMMPCOBUYDKM-UHFFFAOYSA-N	452.621	2.178	0	40	JEAB	
CCCCn1c(N)c(N(CC)Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)c(=O)[nH]c1=O	32908073	MCIWEGUYJFKAPC-UHFFFAOYSA-N	461.523	2.188	0	40	JEAB	
COc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(=O)O)CC2)c2sccc23)cc1	67172357	XONNZKQKVMAXOF-UHFFFAOYSA-N	473.536	2.481	0	40	JEAB	
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCN(c2ccccc2)CC1	72329734	UAABLNPODNEHTM-UHFFFAOYSA-N	488.504	2.141	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccs5)CC4)c3CO2)cc1	97151923	PFDGLXLZDXBYRE-GOSISDBHSA-N	453.524	2.218	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccccc21	100876265	DKEWJLRWMYDTSW-DQRAZIAOSA-N	459.549	2.401	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1	104740312	BYBDPINHWXYWPQ-NSHDSACASA-N	454.888	2.219	0	40	JEAB	
CNS(=O)(=O)c1cc(C(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)ccc1OC	222902740	WEHNDOLMCBGKTG-JOCHJYFZSA-N	495.557	2.328	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223995370	XTRABZZVBSIZQK-KRWDZBQOSA-N	494.589	2.001	0	40	JEAB	
O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	224737351	NXRLAZIUIHSEBU-HXUWFJFHSA-N	463.625	2.297	0	40	JEAB	
CCn1nc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1C	257230739	GDRXUAWLINHHSO-REWPJTCUSA-N	453.587	2.285	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1	260737242	KOQVHUGFMZYQSK-MGPUTAFESA-N	462.499	2.194	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](CC)C(=O)NC)S(C)(=O)=O	260858135	KPEDFHSWNOFBKW-LJQANCHMSA-N	461.584	2.405	0	40	JEAB	
CCc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O	409028928	UFUPCKPUAJOZSG-UHFFFAOYSA-N	459.568	2.088	0	40	JEAB	
O=C(C[C@]1(COc2ccc(F)cc2)CN(C(=O)Cc2ccccc2)CCO1)N1CCOCC1	585283877	IOKAVUXRSJUMCU-RUZDIDTESA-N	456.514	2.294	0	40	JEAB	
CCn1nc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C)NC(=O)C2)cc1C	643559098	LSSVQHKYYIKVKH-OAHLLOKOSA-N	475.977	2.414	0	40	JEAB	
COc1cc(OC)cc(-n2nnnc2SCC(=O)NCCc2ccc(OC)c(OC)c2)c1	932301	HIKJZQATLWNQEH-UHFFFAOYSA-N	459.528	2.148	0	40	JEAB	
Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c2c1C	6410157	XURKPLGAQPSBAV-UHFFFAOYSA-N	473.687	2.495	0	40	JEAB	
O=C(/C=C/c1cnn(-c2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9503302	YGOMABUYAWBAIE-RMKNXTFCSA-N	480.546	2.190	0	40	JEAB	
O=C(CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1ccc(O)cc1	9576797	JKOMPBFVYPPNDU-CQSZACIVSA-N	451.932	2.201	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1OC	9583135	AUYOLSHEHMQTTB-UHFFFAOYSA-N	478.523	2.292	0	40	JEAB	
COCCCn1c(C)cn2c3c(=O)n(Cc4ccc(Br)cc4)c(=O)n(C)c3nc12	9829531	HILHQQFYRMSYOK-UHFFFAOYSA-N	460.332	2.305	0	40	JEAB	
Cc1cc2ccccc2n1CC(=O)OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	10622213	KAIDRDXVVVENJN-UHFFFAOYSA-N	469.563	2.167	0	40	JEAB	
CN(Cc1ccccc1N1CCOCC1)C(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1	10901282	MXDRXSWRKBYCIP-UHFFFAOYSA-N	450.539	2.038	0	40	JEAB	
Cc1cc(NC(=O)CSCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)no1	11641252	GIZYMJUVXXNIPI-UHFFFAOYSA-N	467.301	2.169	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1	12467334	GSGIITPMSKTHSV-FQEVSTJZSA-N	497.577	2.292	0	40	JEAB	
COc1cccc(CCC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1OC	12874730	MDESCSDDMCKHNL-UHFFFAOYSA-N	454.495	2.448	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	12887088	VKYRPVHFSWQZTP-NAZDKBRTSA-N	478.936	2.431	0	40	JEAB	biogenic
CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1	13689860	ZEVKVBYWXWBREE-UHFFFAOYSA-N	452.510	2.155	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(CN2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)n1	15401912	DJYIWHHCQOCRLF-UHFFFAOYSA-N	481.582	2.089	0	40	JEAB	
CCOc1ccc(C(=O)CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1	16492460	BILIWBVZTLPXCB-UHFFFAOYSA-N	462.524	2.413	0	40	JEAB	
COc1ccc(C(=O)NCC(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1OC	18121975	CONQRVFDUHXLAC-UHFFFAOYSA-N	461.946	2.310	0	40	JEAB	
COc1cc(C(=O)N2CCC(C(N)=O)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	22254595	OZIHAZQPMRJHET-UHFFFAOYSA-N	493.557	2.147	0	40	JEAB	
CC1(C)Cc2cccc(OCCNC(=O)Cn3c(CS(C)(=O)=O)nc4ccccc43)c2O1	24450530	MVXZPPIANXRZBK-UHFFFAOYSA-N	457.552	2.490	0	40	JEAB	
CCN(CC)C(=O)COc1ccc(NC(=O)CCNS(=O)(=O)c2cccnc2)cc1Cl	25123867	ZGIFCJXANVDJLB-UHFFFAOYSA-N	468.963	2.289	0	40	JEAB	
Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCN(C(=O)COc4ccccc4Cl)CC3)nc12	28559112	WWJJPUOGBVEMCX-UHFFFAOYSA-N	458.950	2.400	0	40	JEAB	
CCCCNS(=O)(=O)c1cccc(NC(=O)C(=O)NCc2ccc(N(CC)CC)nc2)c1	32937375	JUQRLWIBJKMASO-UHFFFAOYSA-N	461.588	2.261	0	40	JEAB	
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN(C)C	36384845	LOQFGZHTMAGIGM-UHFFFAOYSA-N	461.632	2.227	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1	57414787	PRFKABXIMAGEGX-QFIPXVFZSA-N	451.527	2.084	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@H]1c1cccc(Br)c1	67286212	AXQBAKZRBRDAAE-SFHVURJKSA-N	495.374	2.394	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	222426967	LCFWJJKCMQPIFN-GOSISDBHSA-N	489.594	2.433	0	40	JEAB	
CC[C@@H](NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1	223786365	KPZDGSLZABAJJL-LJQANCHMSA-N	454.570	2.132	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223786753	LKUGGXKYROHPNB-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(N2CCOCC2)cc1	225016965	DGGBUFMUIKGIGS-UHFFFAOYSA-N	489.594	2.124	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)C2)cc1	225519362	ZYISCGHWSPENDC-QGZVFWFLSA-N	465.597	2.430	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)c2ccccc2O1	226081348	LNLMYLVWHFCWIZ-OAQYLSRUSA-N	488.562	2.372	0	40	JEAB	
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCN(Cc2ccccc2)C[C@@H]1C(N)=O	257269212	MPAVIPIKLIFAGL-HSZRJFAPSA-N	460.582	2.158	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(Br)cc1	260903796	QIBKCNMGJHZNID-HNNXBMFYSA-N	455.330	2.171	0	40	JEAB	
COc1ccc(OC)c(N(CC(=O)NCCCN2CCOCC2)S(=O)(=O)c2ccc(C)cc2)c1	408629692	GHJBESYWMSYQOR-UHFFFAOYSA-N	491.610	2.046	0	40	JEAB	
CCCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C1=O	409242408	URQPSVMXWKPFOG-IZZDOVSWSA-N	460.224	2.066	0	40	JEAB	
O=C(CN(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1)CN(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1	575423998	QQHRTIDUCLWINP-FGZHOGPDSA-N	472.588	2.190	0	40	JEAB	
COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)c4cnccn4)C[C@@H]2CO3)c1	1772594668	HQELOMAGVAGLNR-LJQANCHMSA-N	459.506	2.310	0	40	JEAB	
C[C@@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C[C@@H](C)O1	2409176	ZCAUKBQAGLPWTO-VXGBXAGGSA-N	452.342	2.402	0	40	JEAB	
CC(C)[C@H]1N(C(=O)CSc2nnnn2-c2ccccc2)CCN1S(=O)(=O)c1ccccc1	2733823	CCTXMJVCXNMBFR-FQEVSTJZSA-N	472.596	2.270	0	40	JEAB	
Cc1cc(C)nc(SCCn2c(N(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)n1	8667115	MHIORSHGOSFWQU-UHFFFAOYSA-N	465.583	2.269	0	40	JEAB	
Cc1csc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)n1	8830367	QIJXBBMGCYURNM-UHFFFAOYSA-N	489.608	2.141	0	40	JEAB	
Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1S(=O)(=O)N(C)Cc1ccco1	8850074	HXBKEZQKRAWZDQ-UHFFFAOYSA-N	460.512	2.324	0	40	JEAB	
O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCCN1C(=O)c2ccccc2S1(=O)=O	8889120	STKVYGXGUYHRAQ-UHFFFAOYSA-N	487.559	2.184	0	40	JEAB	
COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1	8907388	RHAQUHTUOPOBSS-LBPRGKRZSA-N	450.542	2.393	0	40	JEAB	
O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCO	9470663	GCGRDNLCTOVKIS-UHFFFAOYSA-N	461.765	2.402	0	40	JEAB	
CCCCCN1C(=O)NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@@H]32)C1=O	9487279	TXKSFZTUXWBIDO-MZNJEOGPSA-N	451.527	2.255	0	40	JEAB	
C[C@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1F	9551291	NBESCLMFCUTESG-JTQLQIEISA-N	455.414	2.103	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OCC	10958757	NNGFAIQWVCINDO-UHFFFAOYSA-N	484.596	2.188	0	40	JEAB	
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1S(=O)(=O)N(C)C	12533391	KPMZBRCYRKFJOF-CALCHBBNSA-N	495.623	2.296	0	40	JEAB	
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)o1	12714853	FJBKCUVJYOAMIP-HNAYVOBHSA-N	483.550	2.409	0	40	JEAB	
O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	13117538	CSTPHCBICIILOX-FMIVXFBMSA-N	469.542	2.402	0	40	JEAB	
COC(=O)C1CCN(C(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1	13668964	MZMPPDNFKARJON-UHFFFAOYSA-N	485.606	2.218	0	40	JEAB	
Cc1cccc(NC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1	14241953	NCHIEXLDNQJRLL-MRXNPFEDSA-N	462.524	2.395	0	40	JEAB	
CCc1nnc(NC(=O)CSc2nnc(CN(c3ccc(C)cc3)S(C)(=O)=O)n2C)s1	15019688	ZMSWVFQNZQXQFM-UHFFFAOYSA-N	481.629	2.234	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)C12CC3CC(CC(C3)C1)C2	15737488	JXRBFLJKVVVCTQ-BTVRXIIASA-N	480.652	2.487	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C)CC2)cc1Cl	22246768	JPVHTHSMVNEZAM-IBGZPJMESA-N	451.976	2.012	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1	22786197	AIPZNSIZMSAOJT-HXUWFJFHSA-N	473.595	2.194	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCN(C)CC4)CCCCC3)CC2)cc1	22936636	GYZDVCWBAQWMAR-UHFFFAOYSA-N	476.687	2.462	0	40	JEAB	
C[C@@H](OC(=O)C[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	32747103	YKNWGUGQTCRZET-KGLIPLIRSA-N	478.489	2.237	0	40	JEAB	
Cc1[nH]c2ccccc2c1C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	34800034	IYAACMVWOKZWFH-UHFFFAOYSA-N	455.536	2.437	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(Cl)cc1F	34874252	HOUCWMSUNVCBHC-UHFFFAOYSA-N	469.922	2.195	0	40	JEAB	
CC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2	40156972	SDDMCTLKIADDNS-KRWDZBQOSA-N	462.524	2.117	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1	67287041	XSFKETKERMMEGW-LJQANCHMSA-N	462.572	2.354	0	40	JEAB	
CSCC[C@H](NC(=O)c1ccco1)C(=O)NCc1ccccc1OCCN1CCOCC1	78714280	KZZQFQHXRBYYCO-IBGZPJMESA-N	461.584	2.159	0	40	JEAB	
CCOCCCN1C(=O)[C@H]2[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC(C)(C)C	100431763	DBYRJUVDNRHPKZ-UWZLCYAMSA-N	475.630	2.173	0	40	JEAB	
COc1cc(OC)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1Cl	101166638	BWTZQRSECXVRDF-ROUUACIJSA-N	461.837	2.428	0	40	JEAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N([C@@H](c3ccccc3)c3nnnn3-c3ccc(Cl)cc3)C[C@@]23C=C[C@H]1O3	101403604	LFQWWRZEORDGBZ-VCFUNXJFSA-N	463.881	2.272	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223390049	DXLVRBIKDMYWHX-FQEVSTJZSA-N	491.610	2.332	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224644290	PHBIGFTVJJHIEC-SFHVURJKSA-N	461.584	2.405	0	40	JEAB	
CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21	225706221	JKDMRTYFBPCXEX-UHFFFAOYSA-N	497.620	2.466	0	40	JEAB	
Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)c3cccc(OCCN4CCCC4)c3)C2)ncn1	257311785	UKZOWFZLPCMBBJ-RUZDIDTESA-N	453.587	2.363	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1	408604935	MFJRPFXHTRBXQG-UHFFFAOYSA-N	458.920	2.299	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	408651490	BBIJXGRHLRKHGG-GAMLAWPCSA-N	455.511	2.182	0	40	JEAB	
Cc1cc(CNC(=O)[C@@H]2CCC(=O)NCCCCCOc3ccc(Cl)cc3C(=O)N2)n[nH]1	643570687	IHHDFKWGJUEKSH-SFHVURJKSA-N	461.950	2.245	0	40	JEAB	
CC(C)CS(=O)(=O)N[C@H]1CO[C@]2(CCCN(c3ncccc3C(=O)N3CCCC3)C2)C1	2056225099	BVLQDUCZWBZAOW-XMSQKQJNSA-N	450.605	2.021	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)nc3C)c(=O)n2[C@H]1c1ccc(O)cc1	650165	QFAYEDPAWASSFN-OBXYEHHASA-N	452.536	2.029	0	40	JEAB	
O=C(OCn1nnc2ccccc2c1=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1	3248930	KTJWKAGYBOHTHL-UHFFFAOYSA-N	450.476	2.085	0	40	JEAB	
C[C@@H](OC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	9182678	ZAVDYAZLZVLYDL-GDBMZVCRSA-N	493.969	2.410	0	40	JEAB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	9189625	JFQPNXQHNCCSHS-UHFFFAOYSA-N	493.542	2.380	0	40	JEAB	
Cc1ccccc1Nc1nc(N)nc(CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)n1	9671233	WLBQVALHGYFMNR-HXUWFJFHSA-N	461.526	2.132	0	40	JEAB	
CCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1	9714443	GLWWDTDXXLLERX-UHFFFAOYSA-N	451.358	2.310	0	40	JEAB	
Cc1nn(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C/c2ccccc2)c(=O)c2ccccc12	12558986	WVHOGQAUNFZZEN-FMIVXFBMSA-N	454.490	2.155	0	40	JEAB	
O=C(O)/C=C/C(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	13615970	XEKUXGPPGNYCFV-KXPUMZMLSA-N	456.838	2.370	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCC(=O)NC3CCCCCC3)C2)cc1	13655656	KXITXHJVPAPQPT-KRWDZBQOSA-N	451.589	2.051	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@@H]3COc4ccccc4O3)c2c1	14234778	WCABPXJUQUXIEU-OAHLLOKOSA-N	471.535	2.128	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1	14246974	JQOLFGZFLNIKCT-UHFFFAOYSA-N	492.565	2.061	0	40	JEAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)NCc3ccco3)cc1)C2=O	15438107	KKIDBBBRQYUHQN-IVZQSRNASA-N	474.539	2.197	0	40	JEAB	
COC(=O)CNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C	15721768	BZLLTKWGIAFVFG-KRWDZBQOSA-N	451.520	2.266	0	40	JEAB	
C[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N1c2ccccc2NC(=O)C1(C)C	15808729	MRFDJTGGKUVGFE-OAHLLOKOSA-N	490.607	2.347	0	40	JEAB	
COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc(OC)c1OC	15905442	XACIRPTZHLKPIE-PLEUHSGWSA-N	494.500	2.362	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OC)c(OC)c3)C2)c1	20017154	DNSNKRKWNKEFBE-KRWDZBQOSA-N	478.567	2.438	0	40	JEAB	
Cc1cccc(CN2CCN(C(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1	23354489	GUNNQOSHGZEDBB-UHFFFAOYSA-N	450.583	2.186	0	40	JEAB	
Cc1nn(C)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	25287319	KWVDXUDZKAWWNY-UHFFFAOYSA-N	467.798	2.353	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1	26181720	JYUXSRVHHTVBKB-UHFFFAOYSA-N	481.640	2.053	0	40	JEAB	
COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1	28293873	ITURSCGXTFPCPB-ZDUSSCGKSA-N	469.778	2.498	0	40	JEAB	
COc1ccc(-n2ccc(=O)c(C(=O)Nc3c4c(c(OC)c5c3OCO5)CN(C)CC4)n2)cc1	32124039	ZNUDOPBJJMQVML-UHFFFAOYSA-N	464.478	2.219	0	40	JEAB	biogenic
CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	33937269	DDWQJYFTXJHBNT-CTNGQTDRSA-N	498.584	2.191	0	40	JEAB	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3ccc(C(N)=O)cc3)co1)CC2	72324483	LVPDSLBFTZZNRB-UHFFFAOYSA-N	493.516	2.332	0	40	JEAB	biogenic
C[C@@H](C(=O)Nc1cccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2F)c1)n1cccn1	95381775	MTMCGRGZWBLLBW-ZDUSSCGKSA-N	466.516	2.426	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223222812	CQHVXYAQFQVKPS-LJQANCHMSA-N	471.501	2.423	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(OCCNS(=O)(=O)Cc2ccc(Br)cc2)cc1	224231583	OYLZOAMBAYQOKH-UHFFFAOYSA-N	477.402	2.198	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	225467132	AUWRXFKMWCAKOK-SFHVURJKSA-N	489.594	2.166	0	40	JEAB	
O=C(COc1ccc(/C=c2\sc3ncnn3c2=O)cc1)Nc1cccc(Br)c1	256055693	PYSQOYXJFGAFOP-PXNMLYILSA-N	457.309	2.479	0	40	JEAB	
CCc1noc(CCC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)n1	257291518	QHIOIPYXUPRATL-RXVVDRJESA-N	487.576	2.164	0	40	JEAB	
CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)cc1	408657269	OSDDXJURZIFJOG-INIZCTEOSA-N	457.870	2.218	0	40	JEAB	
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCCN2CCOCC2)C1	408701197	TZAGNKYGVNKDAI-FQEVSTJZSA-N	467.632	2.058	0	40	JEAB	
CCOC(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1CC(=O)N1c2ccccc2C[C@H]1C	585145814	VESYWUPFFAFGAR-NJNZXFPVSA-N	454.573	2.122	0	40	JEAB	
O=C(CCOc1cccc(F)c1)N1CCC2(CCCCn3cc(nn3)COCCNC2=O)CC1	643563937	LJLUZHRXRZNQBK-UHFFFAOYSA-N	473.549	2.312	0	40	JEAB	
COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4cccc(CN5CCCC5)c4)CO[C@H]23)cc1	4259607	OZEGCECZORRFCV-CJRSTVEYSA-N	490.564	2.082	0	40	JEAB	biogenic,in-vitro
O=C(c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	8718329	NSCQUSWHKMWMCQ-UHFFFAOYSA-N	454.451	2.206	0	40	JEAB	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	8952689	CMOYGWHRDLUIQS-GMAHTHKFSA-N	462.550	2.088	0	40	JEAB	biogenic
Cc1ccc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1S(=O)(=O)N1CCOCC1	9403051	HHYQTYIUMYVQDO-AYBZRNKSSA-N	452.573	2.114	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	9462814	LJYWCCGTUWWGES-JJEHFPDLSA-N	497.573	2.475	0	40	JEAB	
Cc1nn(CC(C)C)c(Cl)c1C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	9549647	DCEOPFDZPDGJHJ-UHFFFAOYSA-N	454.980	2.452	0	40	JEAB	
Cc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCCN2S(=O)(=O)c2c(C)cc(C)cc2C)cc1	9576950	PNYIVFOYJYDUBG-NRFANRHFSA-N	473.595	2.090	0	40	JEAB	
CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2[C@@]12C(=O)N(CC(=O)OCc1ccccc1)c1ccccc12	9695465	FZNWQTFAXYTGGK-AREMUKBSSA-N	488.500	2.220	0	40	JEAB	
COc1ccc(CNC(=O)C(=O)NCC[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1	9743139	BYYWWVPOKPVAMW-LJQANCHMSA-N	459.568	2.061	0	40	JEAB	
CCc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1	10300693	YHISOUDSSMEXOC-UHFFFAOYSA-N	473.595	2.485	0	40	JEAB	
O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1	11025615	OLQAWALPECDFQP-UHFFFAOYSA-N	457.527	2.198	0	40	JEAB	
COc1cccc(COc2cn(C)c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2=O)c1	12167197	WSHXZUHKIXUAKE-UHFFFAOYSA-N	451.479	2.164	0	40	JEAB	
O=C(O[C@@H]1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	12536504	FPHHDUKNIDLYQT-GOSISDBHSA-N	482.917	2.462	0	40	JEAB	
CCCCn1cnc2c1c(=O)n(C[C@@H](O)COc1ccc(C(=O)OCC)cc1)c(=O)n2CCC	12627600	KDTODBHMBCXSGT-GOSISDBHSA-N	472.542	2.186	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	12795615	XFDOXGJXUUQZMG-BRWVUGGUSA-N	478.571	2.446	0	40	JEAB	
CCCN(C(=O)CSCc1c(C)noc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12823900	XSZSRALKSJUSNR-UHFFFAOYSA-N	457.556	2.448	0	40	JEAB	
O=C(NCc1nnc2n1CCCCC2)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	12847939	VXLKSIGVYNUGCL-UHFFFAOYSA-N	457.600	2.210	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)CC2)cc1	13015571	KMFYRVZQHCECQK-KRWDZBQOSA-N	477.608	2.142	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)C[C@@H]3Oc4ccccc4NC3=O)cc2)C[C@@H](C)O1	13037800	ITVVYJZZTHBDSI-SXGZJXTBSA-N	459.524	2.213	0	40	JEAB	
O=C(Cn1c(=O)n(CC(=O)N2CCCCC2)c(=O)c2sccc21)NCc1ccccc1Cl	13592623	FHKDNPRPXPHJGN-UHFFFAOYSA-N	474.970	2.207	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(C/C=C/c2ccccc2)CC1	14189897	DAKPOXORNDPOEV-MRSBXDGLSA-N	485.606	2.372	0	40	JEAB	
CC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1	19110994	ZCXUPBMXCZELSK-AWEZNQCLSA-N	473.580	2.227	0	40	JEAB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)NCc1ccccc1	20416272	HVDDRNVYPUSJIZ-UHFFFAOYSA-N	463.560	2.329	0	40	JEAB	
O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)NCc1ccc(CN2CCOCC2)cc1	23761305	UODDMUOPFKXOAZ-UHFFFAOYSA-N	450.583	2.486	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)c1	32764734	AONNEKSUVFNYOK-UHFFFAOYSA-N	459.568	2.324	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)sc(C(=O)N(C)C)c1C	32859607	XQWBMIGJLAHWSO-YTEVENLXSA-N	478.571	2.374	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21	32882532	FOVNTEROTBSKDJ-ZWKOTPCHSA-N	468.622	2.122	0	40	JEAB	
C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1cc2ccccc2o1	35399859	KPPKRZBLVSUCBY-QGZVFWFLSA-N	485.562	2.388	0	40	JEAB	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)NCCc3c[nH]c4ccc(OC)cc34)C2=O)cc1	96222317	CLGQVNFITFTGFQ-NRFANRHFSA-N	450.495	2.355	0	40	JEAB	biogenic
COc1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(C)=O)cc1OC	100936177	GKCFKNQGPDDPAG-GTFRPWEQSA-N	450.516	2.292	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222554249	UAQHGJMWIULRQM-CQSZACIVSA-N	455.939	2.408	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1C(=O)N1CCOCC1	223595000	QRXMYMFTIKAFAR-UHFFFAOYSA-N	486.550	2.347	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCOc1cccc(C)c1C	223968520	JKTSXOVZRSJIBN-UHFFFAOYSA-N	476.595	2.461	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	224074407	DSSJTZAIVDKMHH-SFHVURJKSA-N	473.595	2.251	0	40	JEAB	
CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1	408616217	XNEIFLLWDSOFSP-FQEVSTJZSA-N	464.566	2.303	0	40	JEAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3OC)CC2)cc1	409204263	DIXYRTPEISLWCC-GOSISDBHSA-N	461.584	2.500	0	40	JEAB	
O=C1C[C@@H](Cc2ccc(NC(=O)NCc3ccccc3CN3CCC[C@H]3CO)cc2)C(=O)N1	1674904748	ZNZISKIOLGTCSF-IRLDBZIGSA-N	450.539	2.170	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CC(C)C)cc2)nc(OC)n1	2136433	NWYDTTSICYTARB-UHFFFAOYSA-N	453.546	2.154	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)C4CCCCC4)[C@H]3SC2)s1	2803225	LFSZDJRVXFVEDY-BLLLJJGKSA-N	454.599	2.258	0	40	JEAB	
COc1cccc(N(CC(=O)NC(C)(C)C)C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)c1	6074352	SURXXUFOLBWIIG-UHFFFAOYSA-N	482.541	2.314	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1	8917046	QHYVRVVSNFNNIE-UHFFFAOYSA-N	484.918	2.143	0	40	JEAB	
NC(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	9096946	QHQFFIOZYPUHMS-UHFFFAOYSA-N	473.551	2.075	0	40	JEAB	
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O	9284077	NFTAVLSDTVKTJX-UHFFFAOYSA-N	477.495	2.305	0	40	JEAB	
Cn1c(N)c(C(=O)COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O	9510339	FSCCJRURBJNVMN-UHFFFAOYSA-N	461.396	2.392	0	40	JEAB	
CCCCn1c(=O)c(CCC(=O)OCC(=O)NC(=O)NCc2ccco2)nc2ccccc21	9630720	CXAJGHZUNCHLDO-UHFFFAOYSA-N	454.483	2.291	0	40	JEAB	
CSCC[C@@H](C(=O)OCC(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O	9631341	SDDWKNHZQNAAQI-NRFANRHFSA-N	481.574	2.296	0	40	JEAB	
O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1	9958829	AGSOPBSDHQRDMK-UHFFFAOYSA-N	454.936	2.024	0	40	JEAB	
Cn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc21	10823474	KGFVSGGCPODXFS-UHFFFAOYSA-N	496.511	2.282	0	40	JEAB	
Cc1ccc(-n2c(SCC(=O)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nnc2N2CCCC2)cc1	11087016	QRYFUEKSRSHCMJ-UHFFFAOYSA-N	483.598	2.239	0	40	JEAB	
O=C(CSc1cc(F)ccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12874809	KTWPQVSHQNWYLN-UHFFFAOYSA-N	470.519	2.361	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1	12980744	FVXUMRIWIQKCAI-QZGUCNERSA-N	461.628	2.475	0	40	JEAB	
CC(C)Cn1nnnc1SCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1	13004093	KRHFFJZSWHUKLL-UHFFFAOYSA-N	485.536	2.223	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1S(N)(=O)=O	13097953	CVXCFJDRLYHWEB-UHFFFAOYSA-N	467.569	2.160	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1	13502850	JTOHHTAMQJVPSY-OFNKIYASSA-N	491.585	2.457	0	40	JEAB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)C2=O)cc1	14021197	KQVIAGIPAKZJQC-VWLOTQADSA-N	461.522	2.269	0	40	JEAB	
COc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)ccc1OCC(=O)N1CCOCC1	14114755	XPRNDVHQGREPBF-UHFFFAOYSA-N	487.597	2.188	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)COc5ccccc5F)CC4)ncnc32)cc1	15884055	VJLHWZFVPFUAQK-UHFFFAOYSA-N	463.473	2.086	0	40	JEAB	
CCn1cc(C(=O)N2CCN(CC(=O)NC3CCCCC3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	16839118	KAUPNAJDFDRCOF-UHFFFAOYSA-N	490.608	2.365	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)C1=O	22912646	NVMITGMUODJWER-RUZDIDTESA-N	492.605	2.302	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3C)CC2)cc1OC	23638701	CCKUZSWCRUIWAG-UHFFFAOYSA-N	461.584	2.025	0	40	JEAB	
CN1CCN(C(=O)CN(C)c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)CC1	23994724	GCDMMFHHQSRUHT-UHFFFAOYSA-N	486.667	2.462	0	40	JEAB	
CN(Cc1cccc(Cl)c1Cl)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	24765391	ZZGOVTXYKJTGRA-UHFFFAOYSA-N	487.409	2.490	0	40	JEAB	
CC(C)C[C@H](C(=O)NCc1ccccc1S(=O)(=O)N(C)C)N1C(=O)c2ccccc2C1=O	32883808	MVHYXVXYZFVKGH-LJQANCHMSA-N	457.552	2.264	0	40	JEAB	
O=C1N[C@@H]2CS(=O)(=O)[C@H](CCCCC(=O)N3CCC(c4nc5ccccc5s4)CC3)[C@H]2N1	35271167	NLJRIBXRUHXSGQ-POAQFYNOSA-N	476.624	2.410	0	40	JEAB	
CC1(C)COCN1C(=O)c1ccc(OCc2ccc(S(=O)(=O)N3CCOCC3)o2)cc1	36356978	RYNDDUWYVIELQO-UHFFFAOYSA-N	450.513	2.088	0	40	JEAB	
COc1ccc(C(=O)N2CCC(NC(=O)[C@H](Cc3ccc(C)cc3)NC(C)=O)CC2)cc1OC	57698926	PYHNILHWOCKYAQ-QFIPXVFZSA-N	467.566	2.480	0	40	JEAB	
COc1cccc(NC(=O)C[C@H](CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)O)c1	61721259	PMZXCLMJLAKKEI-GOSISDBHSA-N	455.511	2.271	0	40	JEAB	
Cc1cn2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc2n1-c1ccc(C(N)=O)cc1	72233885	ZOONUXFVCXLNJM-UHFFFAOYSA-N	462.897	2.248	0	40	JEAB	
CCc1ccccc1Nc1nc(N)nc(COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)n1	102128123	TWQILHLCEDQZBA-HOTGVXAUSA-N	452.515	2.368	0	40	JEAB	
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	103126054	AHDXEQMYWULUIH-BGYRXZFFSA-N	490.578	2.152	0	40	JEAB	
Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)c1	139008270	WNQXVFMXMYDKJF-HNNXBMFYSA-N	474.311	2.433	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@H]34)[C@@H]2C1=O	217632037	ULMQOLXBKPUMKD-RGNXLBPXSA-N	462.574	2.444	0	40	JEAB	
C[C@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223892675	AALQNMSXCJMHQG-AWEZNQCLSA-N	458.989	2.383	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224034047	AOTCGFIULNKJAX-HNNXBMFYSA-N	483.537	2.293	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C2CCCC2)[C@H]4C(=O)NC2CCCCC2)no1	245230528	TZHDDIARQGFJSU-QETBPOTPSA-N	468.554	2.464	0	40	JEAB	
CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCOC[C@H](Cc2nccn3cccc23)C1	257295497	QYOLNOCTPVPYSM-LJQANCHMSA-N	450.539	2.326	0	40	JEAB	
CCN(CC)CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1	575425137	YAEOYHLEXWMZSX-INIZCTEOSA-N	467.451	2.359	0	40	JEAB	
O=C(O)c1cc(=O)c2cc(OC[C@H](O)COc3cccc4oc(C(=O)O)cc(=O)c34)ccc2o1	1530605	FSINDHDHRQZTPH-NSHDSACASA-N	468.370	2.115	0	40	JEAB	biogenic,world
COc1ccc(Cc2nn3c(=O)/c(=C/c4c(F)cccc4Cl)sc3nc2=O)cc1OC	2261329	MZPJWNUDDOSRFX-ZDLGFXPLSA-N	459.886	2.459	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)cc1S(=O)(=O)N1CCCc2ccccc21	2640150	JZZGCANUYBSWEN-IBGZPJMESA-N	488.562	2.289	0	40	JEAB	
C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	3255766	HDOSOBUYRGMSKO-OAHLLOKOSA-N	478.954	2.496	0	40	JEAB	
O=C(CCc1ccccc1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	3622571	DOWVWAGVDWGDKC-QFIPXVFZSA-N	472.423	2.044	0	40	JEAB	
Cn1nc(CC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c2ccccc2c1=O	8896277	BELCNPSUGAROKC-UHFFFAOYSA-N	467.485	2.003	0	40	JEAB	
Cc1c(NS(=O)(=O)c2ccc(C(=O)N3CCC(=O)CC3)cc2)c(=O)n(-c2ccccc2)n1C	9285200	OGXQOWIKMRTGCR-UHFFFAOYSA-N	468.535	2.090	0	40	JEAB	
Cc1c(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(=O)oc2c(C)c(O)ccc12	9410658	LOPKVDVTXAULHE-JOCHJYFZSA-N	478.501	2.169	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2Cl)c(C)c1	9600382	QDMMYRGMBKCKCT-LJQANCHMSA-N	479.986	2.045	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	9792505	DWWZOBKCHIZLJC-UHFFFAOYSA-N	498.634	2.085	0	40	JEAB	
COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)c2ccco2)cc(C(=O)OC)c1	9926565	NVYHLQYJUGRNDM-CEXWTWQISA-N	497.504	2.133	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	9986546	ZLCMPORBNLATRL-FCHUYYIVSA-N	469.513	2.091	0	40	JEAB	
CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O	11342684	INODGGAYXAOUHV-UHFFFAOYSA-N	491.591	2.423	0	40	JEAB	
Nc1ccc(I)cc1C(=O)OCC(=O)N1CCN(Cc2ccccc2)C1=O	12539759	QPDWAMKEOXANSW-UHFFFAOYSA-N	479.274	2.495	0	40	JEAB	
COc1ccc(CCNC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1OC	12760026	LAXAQOSAPKBEAJ-UHFFFAOYSA-N	469.510	2.241	0	40	JEAB	
C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)c1cc2ccccc2o1	12802372	PORFPXVWUJGWBE-LFVRLGFBSA-N	459.466	2.053	0	40	JEAB	
Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)cc1S(=O)(=O)N1CCOCC1	12905939	NRNICVVJQOBACL-SZVBFZGTSA-N	452.573	2.256	0	40	JEAB	
Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)nc2n1	14084470	YKTOESXVKVVQNW-UHFFFAOYSA-N	497.002	2.146	0	40	JEAB	
C[C@@H]1Cc2cc(C(=O)CN3C(=O)N[C@](C)(c4cc(F)ccc4F)C3=O)ccc2N1S(C)(=O)=O	14139035	LDBNMLJXYDLEAQ-VERVWZFWSA-N	477.489	2.325	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(C/C=C/c2ccccc2)CC1	14189894	DAKPOXORNDPOEV-MVHVFESUSA-N	485.606	2.372	0	40	JEAB	
NC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1	14235530	NMHSSKMTPAVLEV-UHFFFAOYSA-N	474.546	2.302	0	40	JEAB	
CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	20031013	QJQFMJJXRMJESE-UHFFFAOYSA-N	493.651	2.497	0	40	JEAB	
Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)n(Cc4ccccc4)c3nc12	20518049	GYKOKIJPFNALEC-UHFFFAOYSA-N	459.550	2.458	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN(C(=O)CN2CCN(Cc3ccccc3)CC2)CC1	22930909	MMSQKUCODCUEET-UHFFFAOYSA-N	463.626	2.150	0	40	JEAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21	32808590	KHDFGYZPIHAFIK-UHFFFAOYSA-N	452.536	2.230	0	40	JEAB	
CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@]21O	49604892	CBIBKNBSAQKIMT-CQTYLLACSA-N	460.571	2.315	0	40	JEAB	biogenic
COc1ccccc1CN1CC(=O)N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@@H]21	63376247	CPWYSHXSJKIEDK-ROUUACIJSA-N	465.369	2.472	0	40	JEAB	
O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)NCc1ccc(OCCOc2ccccc2)nc1	70008844	DKOOMQJOFYYBII-UHFFFAOYSA-N	472.501	2.427	0	40	JEAB	
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCOCC2)c2c(Cl)nc3sccn23)o1	96231249	VDMOTZGXVRXAMN-LBPRGKRZSA-N	453.904	2.235	0	40	JEAB	
C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C	108848450	PPJOZKCSELEFGR-CAVMOMJPSA-N	494.610	2.484	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)c2ccccc2O1	226020952	SAYIJGPGMWNHBG-QGZVFWFLSA-N	483.340	2.037	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)c2ccccc2O1	226080695	OIKXGKVTURRBTB-JOCHJYFZSA-N	488.562	2.372	0	40	JEAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c(C)c1	408582567	XBZCLXCZYYPXIF-OAQYLSRUSA-N	494.592	2.122	0	40	JEAB	
O=C(NC[C@H]1CCCO1)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)NC[C@@H]1CCCO1)C2=O	408683665	NEKUDCIFSIWZOP-MSOLQXFVSA-N	477.517	2.305	0	40	JEAB	
COc1ccc([C@@H](CC(=O)N[C@@H](C(N)=O)c2ccc(O)cc2)c2oc(C)cc(=O)c2O)cc1	1547139180	LFASXMUWLSROMA-WIYYLYMNSA-N	452.463	2.233	0	40	JEAB	biogenic
COc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1	934250	ANAIZHAIJXMBOP-UHFFFAOYSA-N	466.523	2.466	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NCc3ccco3)CC2)cc1	4310239	FIXNVTCJYGQFIF-NRFANRHFSA-N	459.568	2.296	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1	6281187	CGXIDUCNCUFYKB-WIYYLYMNSA-N	481.557	2.300	0	40	JEAB	
COCCCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(OC)c3)C2)cc1	9095608	IPCOAWXUAICPQR-INIZCTEOSA-N	461.540	2.002	0	40	JEAB	
Cc1nnc(NC(=O)CSc2nnc(SCC(=O)Nc3nnc(C)s3)s2)s1	9235591	BTHHKXVKRIJVDB-UHFFFAOYSA-N	460.617	2.320	0	40	JEAB	
O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCO2	9435888	MCJOMFSSQPFRDD-UHFFFAOYSA-N	477.514	2.100	0	40	JEAB	
Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1	9518204	RYNYAFWLKKAGOA-UHFFFAOYSA-N	489.460	2.020	0	40	JEAB	
CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccc(Br)cc1)c(=O)n2C	9571808	IFUGJIOUSBOTFW-UHFFFAOYSA-N	461.316	2.458	0	40	JEAB	
Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C	9593194	HLXXVKHGKPBRCS-UHFFFAOYSA-N	467.707	2.374	0	40	JEAB	
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1	9959401	HOBMKGDTUCREHX-VAWYXSNFSA-N	456.480	2.117	0	40	JEAB	
C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	11363779	VRENIHQFBMTVJP-GDBMZVCRSA-N	488.591	2.342	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1	12558432	ZZAUHBULPUVXRV-UHFFFAOYSA-N	451.495	2.185	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)O[C@@H](C)C(=O)N2CCOCC2)c1	12764795	YWPCNUAGQBNSER-UGKGYDQZSA-N	486.590	2.210	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@H]1c1nnc2ccccn12	12925852	ZVTXSLLWONYUHE-IBGZPJMESA-N	455.540	2.036	0	40	JEAB	
C[C@@H](C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(c2ncccn2)CC1	13097221	AGTRHAMHLQNVDW-KRWDZBQOSA-N	493.033	2.454	0	40	JEAB	
CC(C)CN(C(=O)CCC(=O)N1CCc2ccccc2C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	14049091	KBWPBGWVAZVBIC-UHFFFAOYSA-N	469.586	2.129	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3cnn(Cc4ccccc4)c(=O)c3Cl)CC2)cc1	15162061	ZLJOGJKWMVKRNB-UHFFFAOYSA-N	474.970	2.465	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H](C)OC(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)c1	17594980	HPBGMHBTUCQUKS-ZDUSSCGKSA-N	478.523	2.337	0	40	JEAB	
COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCN2CCOCC2)cc1	19809359	JNUAEBGCDUYVSM-NRFANRHFSA-N	468.579	2.358	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccccc1Cl)NCc1ccc(CN2CCOCC2)cc1	24061777	MLEIAZUZDKRHON-UHFFFAOYSA-N	451.976	2.157	0	40	JEAB	
CCN(CC)CCNC(=O)c1nc(-c2ccco2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1	41104879	MEZOWOPNMKQWFD-MRXNPFEDSA-N	459.572	2.431	0	40	JEAB	
CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4)CC3)=C2C(=O)OC)ccc1O	67285697	OMKFUWFIFKWZGS-QHCPKHFHSA-N	466.538	2.394	0	40	JEAB	
CCCn1cc(C(=O)N2C[C@@H]2C)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1	67337087	YQNVOYCWZKSDPW-OIGLVOGNSA-N	461.588	2.047	0	40	JEAB	
O=C1NNC(=O)[C@@H]2C[C@H]([n+]3nc(/C=C\c4ccccc4)nn3-c3cc4cccsc-4n3)CC[C@@H]12	71617256	SUNKKZVSTWMONL-YXTFVYDWSA-O	472.554	2.405	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2C1=O)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1	95481978	JBQNYJHOSYPRBB-UHFFFAOYSA-N	489.509	2.482	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)cc2OC)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	245230285	ORWYOZASCLGCCB-FBROZUCGSA-N	468.506	2.484	0	40	JEAB	
NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1	8686905	HVYSIKFXKMOHRB-UHFFFAOYSA-N	479.628	2.439	0	40	JEAB	
CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)[C@H]1CCS(=O)(=O)C1	8746019	QBJFMRALGBKCOS-SFHVURJKSA-N	483.011	2.346	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)C1=O	8937014	WAASXLLFPUBAEZ-AREMUKBSSA-N	477.565	2.312	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1	9126294	HZGWRZPNQQYQMY-UHFFFAOYSA-N	490.962	2.336	0	40	JEAB	
Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1=NCCS1	9263917	TTYKZDLMOVRHMI-UHFFFAOYSA-N	459.384	2.363	0	40	JEAB	
O=C(NCC(=O)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1)c1ccccc1	9305578	XPAWUVLVCDKXGX-UHFFFAOYSA-N	452.530	2.143	0	40	JEAB	
COc1ccc(CNC(=O)COC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1	9441931	JJVACVYWSZFGHW-IBGZPJMESA-N	456.520	2.273	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1	9613159	BHRTZCPGTGEZFO-UHFFFAOYSA-N	478.501	2.441	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)NCCc2ccc(Cl)cc2)cc1	9806186	RPBDZXPLDZBINU-LJQANCHMSA-N	463.987	2.277	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@@H](NC3CCN(C(=O)c4ccc(OC)cc4)CC3)C2=O)cc1	9933864	URELKPBYXFXMBS-JOCHJYFZSA-N	479.533	2.398	0	40	JEAB	
O=C1Nc2ccccc2S[C@@H]1CC(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	12978772	KKOLDTUSLFEVBK-UYAOXDASSA-N	453.520	2.143	0	40	JEAB	
CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1	13097957	DNEQVMYVINXPQO-UHFFFAOYSA-N	451.570	2.410	0	40	JEAB	
CCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc4c(c3)OCO4)n2CC)s1	13956739	YPAFZVSWOXPGNA-UHFFFAOYSA-N	475.556	2.101	0	40	JEAB	
COCCNC(=O)c1c(NC(=O)COC(=O)c2ccc(Cn3cncn3)cc2)sc2c1CCCC2	14020997	KKIRGBGCNVPPAM-UHFFFAOYSA-N	497.577	2.438	0	40	JEAB	
CCCCn1c(O)c([C@@H]2c3cccc(OC)c3Oc3nc(O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O	16976182	XLSRWWMUAZUVLM-HNNXBMFYSA-N	484.509	2.399	0	40	JEAB	
C[C@H](OC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	21128601	KBIQWKBTCTVZLQ-STQMWFEESA-N	499.467	2.276	0	40	JEAB	
CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1	23029293	KXQDFFITULLHMB-DEOSSOPVSA-N	453.539	2.388	0	40	JEAB	
COc1cc(NC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)ccc1NS(C)(=O)=O	29966736	FGBGXKUDWNYJLL-ASSNKEHSSA-N	466.560	2.142	0	40	JEAB	
Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1O	32722795	UHKRRKZMTGXJTF-UHFFFAOYSA-N	486.579	2.342	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1	35388324	YDWZEBMEJHZBMR-UHFFFAOYSA-N	455.584	2.158	0	40	JEAB	
COc1ccc(OC)c(CCN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1	55408677	UVRFLOKYXZJQSI-VQTJNVASSA-N	494.997	2.423	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2nc3ccccc3s2)CC1	56907993	LILDIGKSYLEUHL-INIZCTEOSA-N	459.597	2.432	0	40	JEAB	
O=C(COC(=O)COc1ccc(I)cc1)NCc1ccc2c(c1)OCO2	72331021	JPIFDTDIMZWDGX-UHFFFAOYSA-N	469.231	2.258	0	40	JEAB	
COCCn1nc([C@H]2CCCN(C(=O)C3(c4ccccc4)CCOCC3)C2)n(C2CC2)c1=O	77150981	RUTSZGIVMNIZQK-IBGZPJMESA-N	454.571	2.481	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1[C@@H](C)CCC[C@H]1C	103439673	HHHWKULDPZBZNP-BBWFWOEESA-N	468.572	2.238	0	40	JEAB	
COC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3OC)CC2)c2ccccc2O1	222621005	JJLNYZATNRGBNS-HXUWFJFHSA-N	492.525	2.202	0	40	JEAB	
CC[C@H](NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	224222983	IUCGIHMQLVILCI-FQEVSTJZSA-N	452.598	2.428	0	40	JEAB	
COc1ccc(-c2cc(C(=O)N3C[C@H](CC(N)=O)[C@H](OC(=O)c4ccccc4)C3)nn2C)cc1	643586751	BOHOPQGHELMDLJ-PGRDOPGGSA-N	462.506	2.269	0	40	JEAB	
CSCC[C@@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12	8744164	RSDOFOHFAPDPOI-LJQANCHMSA-N	492.045	2.343	0	40	JEAB	
COc1cc(C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)cc(OC)c1OC	8822350	XALMQVKEVWZMNB-LBPRGKRZSA-N	468.557	2.204	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCCN1C(=O)c2ccccc2S1(=O)=O	8882203	HTOPFRAYILICLH-GOSISDBHSA-N	466.462	2.107	0	40	JEAB	
COc1ccc(C2=NN(C(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)[C@H](c3ccco3)C2)cc1	9056760	JMKYETIPESFFKR-INIZCTEOSA-N	496.911	2.067	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)NCc1ccc2c(c1)OCO2	9284626	MGOXPADZJOJYCF-LBPRGKRZSA-N	468.915	2.181	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O	9386830	ZRQSMWZEEIUZSE-AREMUKBSSA-N	483.613	2.076	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)NC3CCCCC3)CC2)cc1	9392568	FFWNSXGDSLBUHC-MRXNPFEDSA-N	452.573	2.477	0	40	JEAB	
COc1ccc(NC(=O)COCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1	9501182	LTOUFFPYNZFDLO-UHFFFAOYSA-N	477.564	2.481	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1ccccc1	9509614	ODQOHSWAHMNOPX-UHFFFAOYSA-N	457.581	2.107	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1	9606139	OTHBUQPBUZNHGO-UHFFFAOYSA-N	477.608	2.207	0	40	JEAB	
COc1cc(/C=C/C(=O)OCC(=O)NC2CC2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	9612671	PARLVWPILJBCBI-JXMROGBWSA-N	486.546	2.290	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@H]1c1cc(OC)c(OC)c(OC)c1	9969164	JLZUSXRLPPQADC-FQEVSTJZSA-N	490.534	2.357	0	40	JEAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2c(C)cc(C)[nH]c2=O)cc1	10458578	YZRGUKKJRQVMGD-QHCPKHFHSA-N	481.574	2.432	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OCC(F)(F)F)cc3)CC2)cc1C(N)=O	11197475	GLZPHSDNLBVIGK-UHFFFAOYSA-N	488.488	2.105	0	40	JEAB	
Cc1cccc(NC(=O)CNC(=O)CSc2nnc(CN3CCCC3=O)n2-c2ccccn2)c1C	12522522	MUIQAEWYYUCZKZ-UHFFFAOYSA-N	493.593	2.249	0	40	JEAB	
CCCn1c(COC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21	12525180	BRNUBYLOUYUKHU-MRXNPFEDSA-N	488.566	2.382	0	40	JEAB	
O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12881453	DUHZRDVKODDQKS-UHFFFAOYSA-N	496.545	2.105	0	40	JEAB	
COc1ccc2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)oc2c1OC	12890325	DTVBEOWNUYTFLR-CVEARBPZSA-N	450.491	2.469	0	40	JEAB	biogenic
O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O	13059804	GVHBNYBYEYAWQO-KAMYIIQDSA-N	462.553	2.155	0	40	JEAB	
COc1cc2cc(C(=O)N[C@@H](C)C(=O)N=c3[nH]c4ccccc4[nH]3)n(C)c2c(OC)c1OC	13693560	YYOIDTORMWJKGL-LBPRGKRZSA-N	451.483	2.259	0	40	JEAB	
CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)C1=O	14142001	GFTIGQJQQFUZBJ-XMMPIXPASA-N	485.562	2.447	0	40	JEAB	
O=C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	16478747	PIEBFVZHSASCIV-INIZCTEOSA-N	467.309	2.043	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1c1ccco1	18343620	CCYFMNSFTZDFEN-FQEVSTJZSA-N	476.507	2.166	0	40	JEAB	
O=C(C[C@@H]1C(=O)N(CCN2CCOCC2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCCO2	19817485	AZFWZEXPVLFQCK-HXUWFJFHSA-N	477.521	2.056	0	40	JEAB	
COc1ccc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1	22897240	CWRCZKYMFDJBJR-UHFFFAOYSA-N	452.554	2.456	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cc(F)ccc1F	23242817	RDYHIAKHBBHZSR-UHFFFAOYSA-N	466.437	2.340	0	40	JEAB	
COc1cc(C)c(CN2CCN(C(=O)CSc3nnc(-c4ccco4)n3N)CC2)cc1OC	23297153	MGRIYWGKPULEDW-UHFFFAOYSA-N	472.571	2.014	0	40	JEAB	
CCCn1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2cc3c(cc2c1=O)OCCO3	28555955	XUDNTWGLHYDHEP-UHFFFAOYSA-N	488.541	2.228	0	40	JEAB	
COc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(OC)c([C@@]3(C)NC(=O)NC3=O)c2)cc1	32927768	LFTXMCYJFITTPX-XMSQKQJNSA-N	459.524	2.284	0	40	JEAB	
O=C(/C=C/c1ccc(Br)c(Cl)c1)N1CCN(CC(=O)N2CCOCC2)CC1	36384049	ZCGBUFXYSZFEPZ-DUXPYHPUSA-N	456.768	2.119	0	40	JEAB	
COc1cc(C(=O)N[C@@H](C)CC(=O)Nc2cccc(N3CCCC3)c2)cc(OC)c1OCC(N)=O	62620898	UADJWJCUICCFAT-INIZCTEOSA-N	484.553	2.315	0	40	JEAB	
CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1	95202036	PIDUMZQFJXFLIQ-IFMALSPDSA-N	470.574	2.428	0	40	JEAB	
Cc1ccc(CN2CCC[C@]3(C(=O)N4CCOCC4)CN(Cc4cnn(C)c4)C[C@@H]3C2)s1	96056192	WHUCYHFQNSKSFO-URXFXBBRSA-N	457.644	2.363	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)N[C@@H]1CCCC[C@@H]1C	108320797	RIFNABSMROULLF-YZVOILCLSA-N	456.536	2.087	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	222913808	VOOCOVWVPDGHJZ-IBGZPJMESA-N	475.611	2.447	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1	223323586	TZBIWDOBUWGOBU-VIFPVBQESA-N	495.004	2.258	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O	224020985	DSNZZIWTZBACOQ-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC2)c1	408621746	MCHDMMBDNRSYAI-UHFFFAOYSA-N	478.523	2.072	0	40	JEAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409094578	FABRKXFHKKFKCM-WOJGMQOQSA-N	467.478	2.477	0	40	JEAB	
COCC(=O)N1CCN(Cc2ccc(OCCN(C)C)cc2)C[C@](O)(COc2ccc(C)cc2)C1	585280468	OCDWGYYCLOIEOC-HHHXNRCGSA-N	485.625	2.036	0	40	JEAB	
COCC12CCCCN(C(=O)COCC(=O)O)CCOc3ccccc3C(=O)N(CC1)CC2	643579330	YUMLQHDEZDHNCM-UHFFFAOYSA-N	462.543	2.048	0	40	JEAB	
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NC[C@H]1CCCO1	983203	HUYDNWFFYLLSSR-QGZVFWFLSA-N	450.488	2.087	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)NCc1ccco1	3267272	KHENKKBDUAZTTE-UHFFFAOYSA-N	477.322	2.081	0	40	JEAB	
C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC(c2nc3ccccc3o2)CC1	8920111	YQDIUMFHOFWBIO-MRXNPFEDSA-N	456.568	2.402	0	40	JEAB	
Cc1c(NC(=O)COC(=O)CNC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C	9126149	NDRKBAUYSCFRSM-UHFFFAOYSA-N	456.886	2.050	0	40	JEAB	
CCN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)CC(=O)Nc1ccccc1C(F)(F)F	9491139	WFCGZHQWHSCOIK-UHFFFAOYSA-N	458.462	2.252	0	40	JEAB	
C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1	9847479	FXXFZSWLBICXNU-ZBFHGGJFSA-N	486.575	2.447	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c1C	9884309	JDQWAKCGUAXSMG-NRFANRHFSA-N	492.550	2.334	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1	11758277	ZNPRHSVJSGIQIX-UHFFFAOYSA-N	495.517	2.195	0	40	JEAB	
C[C@@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@@H](C(=O)O)[C@@](C)(O)[C@](C)(O)[C@]1(C)O	12358946	SINKDOOOXWHCEZ-SRVCANOKSA-N	478.723	2.415	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)NCCc1ccc(Cl)cc1	12676584	GJTPJNCKGKWGCC-UHFFFAOYSA-N	494.013	2.167	0	40	JEAB	
C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc(S(N)(=O)=O)cc1	12771540	ONGQEKFULFEBAL-CYBMUJFWSA-N	458.569	2.292	0	40	JEAB	
COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12772433	GDNSKKNCLQDZCV-JXMROGBWSA-N	458.536	2.403	0	40	JEAB	
Cc1cc(/C=C/C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(C)n1-c1ccnn1C(C)C	12796162	BYPJEKVUPHTTMC-LYSGITKLSA-N	459.616	2.216	0	40	JEAB	
Cn1c(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)nnc1-c1ccccc1	12885207	BGINVBCZVQLEBX-HXUWFJFHSA-N	479.562	2.085	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cccs4)C3)CC2)cc1	13015568	KMFYRVZQHCECQK-QGZVFWFLSA-N	477.608	2.142	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1	13042467	HZEQAKNTXSBYQP-BZBVQSAZSA-N	467.547	2.218	0	40	JEAB	
CCN1C(=O)[C@@H](NC(=O)C(=O)NCCc2ccccc2OC)c2cc(Br)ccc21	13625145	ZZKGUNKJOVXZCO-SFHVURJKSA-N	460.328	2.340	0	40	JEAB	
COC(=O)c1ccc(Cn2nnc3c(sc4nc(N5CCOCC5)c5c(c43)CCC5)c2=O)o1	13723259	RIUYHCJZYXMOGC-UHFFFAOYSA-N	467.507	2.154	0	40	JEAB	
CC(C)N(C(=O)CN1CCN(C(=O)c2cn(C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1)C(C)C	16839095	OOUJPQGBVDKXRH-UHFFFAOYSA-N	478.597	2.079	0	40	JEAB	
COc1cn(CC(=O)Nc2ccc(Br)cc2)c(CSc2nnnn2C)cc1=O	17144388	PQSDRMWXFGHIIE-UHFFFAOYSA-N	465.333	2.074	0	40	JEAB	
CN1CCc2c(sc3nc(N4CCN(CCO)CC4)n(-c4cccc(Cl)c4)c(=O)c23)C1	20358023	COXHJVLRLMJPQF-UHFFFAOYSA-N	460.003	2.203	0	40	JEAB	
Cc1ccc(NC(=O)NCC(=O)NCc2ccco2)cc1NC(=O)NCC(=O)NCc1ccco1	22394890	YLOAFBGKGPSJBG-UHFFFAOYSA-N	482.497	2.057	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	22432283	SWBFUITTZATDKY-UHFFFAOYSA-N	481.596	2.193	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)CC1	24613682	GEOZSYGFIKUTDO-UHFFFAOYSA-N	475.970	2.322	0	40	JEAB	
O=C(CCc1ccccc1Cl)OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	27354566	YGFUUOKZMKNNBV-UHFFFAOYSA-N	464.971	2.490	0	40	JEAB	
C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	27355800	WTZGBGMAJZKOGT-JXFKEZNVSA-N	461.526	2.243	0	40	JEAB	
CCOC(=O)C1=C(CN(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)NC(=O)N[C@@H]1c1ccccc1	32819962	MXMIMHXETXILPR-DYESRHJHSA-N	473.551	2.140	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)N1CCC(c2ccccc2)=N1	35392877	XEJCCTHYTVEIME-UHFFFAOYSA-N	452.580	2.118	0	40	JEAB	
Cc1ccc(NC(=O)CN[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1	62736073	CJEBNHAPYWENCW-QGZVFWFLSA-N	494.639	2.106	0	40	JEAB	
COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3nccnc32)c(OC)c1	64874418	UKBMQUAMWTYQCU-UHFFFAOYSA-N	481.896	2.311	0	40	JEAB	
CCCn1cc(C(=O)N2CCC(=O)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1	67337852	OMGVWNNXXICFBV-UHFFFAOYSA-N	494.017	2.263	0	40	JEAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H](C4=Cc5sc(=O)[nH]c5S[C@@H]43)[C@H]2C1=O)Nc1ccc(F)cc1	138267976	UPDRMJKKSURTCA-VYLBPMEXSA-N	457.508	2.323	0	40	JEAB	
COC(=O)[C@@H]1CN(C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c2ccccc2O1	222916599	QTQDIWFZNKSKKN-FQEVSTJZSA-N	474.535	2.451	0	40	JEAB	
Cc1ccc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1	224479656	JNYCRJQBYKUUIP-IBGZPJMESA-N	462.568	2.287	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccccc1Cl	224548147	VJGVOFZXAJMJSX-UHFFFAOYSA-N	451.976	2.255	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1	224958500	LSFPUFAQCFZFAI-UHFFFAOYSA-N	457.599	2.064	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	225430171	CWYUWCWHKHLWEW-ZDUSSCGKSA-N	457.474	2.033	0	40	JEAB	
Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CN2CC(=O)NC2=O)n1	257260094	LBHDBXAKLFXBQJ-HNNXBMFYSA-N	462.432	2.350	0	40	JEAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C1=O	408549672	WPNRIDHKRDUSQK-WUXMJOGZSA-N	474.251	2.153	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2ccccc2OC)cc1	408603860	GHYQJNSFASZBIQ-UHFFFAOYSA-N	458.540	2.302	0	40	JEAB	
COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCS(=O)(=O)CC3)ccc2Cl)cc1	991065	PBBRCYKMOTVGQW-UHFFFAOYSA-N	458.945	2.020	0	40	JEAB	
Cc1cc(C)n2nc(SCC(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)nc2n1	8621692	RZDDYIYENOFQIZ-DHDCSXOGSA-N	469.552	2.081	0	40	JEAB	
CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O[C@@H](C)C(=O)Nc1ccc(N(C)C)cc1	8708537	WNPGEXRFYTXOKA-MGPUTAFESA-N	472.567	2.386	0	40	JEAB	
Cc1c(C(=O)OCc2ccccc2)c2cc(NS(=O)(=O)N(C)C)ccc2n1S(=O)(=O)N(C)C	8753873	VTFRNEOZJVRITG-UHFFFAOYSA-N	494.595	2.180	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	8783510	NDIDNJPIVDWYBS-CQSZACIVSA-N	455.471	2.408	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O	8924188	WRGPPFOMGYEMAG-HOYKHHGWSA-N	450.495	2.093	0	40	JEAB	
COc1ccc(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCOCC1	9129906	QAOWWIGDOHRHIG-KRWDZBQOSA-N	470.551	2.393	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1	9207964	VUCWVTKBRPTROX-QFIPXVFZSA-N	470.639	2.429	0	40	JEAB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3nc(S(C)(=O)=O)ncc3Cl)cc2)C1	9223209	FVAXNZROGKAVRH-LBPRGKRZSA-N	472.976	2.206	0	40	JEAB	
CCN1CCN(c2ccc(NC(=O)[C@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cc2)CC1	9338637	SJWHHTSXZQYINW-OAQYLSRUSA-N	467.595	2.381	0	40	JEAB	
C[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12425499	OLBVMOPWCWIRSB-SCLBCKFNSA-N	477.564	2.310	0	40	JEAB	
C[C@H]1c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c2O[C@@H]1C	13165300	SDCBWARLNNRZDJ-HZPDHXFCSA-N	458.536	2.489	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)c2c(C)nsc2NC)sc(C(=O)NC)c1C	16974514	YKZYCKQNTYINLU-UHFFFAOYSA-N	454.530	2.195	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)CC1	16992701	KMUFAVKTHHUKCH-IBGZPJMESA-N	499.568	2.210	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)OCC(=O)N2c3ccccc3CC[C@@H]2C)cc1C	22062350	WVTPOIZKWUKNMW-NOXFTYBFSA-N	486.590	2.338	0	40	JEAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c(C)c1	22609514	SLRAIPOHMSOJHR-QHCPKHFHSA-N	498.027	2.435	0	40	JEAB	
C[C@H](OC(=O)COc1ccc(F)cc1Br)C(=O)Nc1cccc(S(N)(=O)=O)c1	22651219	HZKSDJRXPKKHHM-JTQLQIEISA-N	475.292	2.185	0	40	JEAB	
COc1ccc([C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)NC(C)=O)cc1	22900469	RDQGEQQQCZNUFS-HSZRJFAPSA-N	473.595	2.412	0	40	JEAB	
Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc4c(c3)OCO4)N3CCN(C)CC3)cc2c1	22928278	XHAHVEKBVYNPHE-XMMPIXPASA-N	487.564	2.245	0	40	JEAB	
O=S(=O)(c1ccc(N2CCN(Cc3ccc(F)cc3Cl)CC2)nc1)N1CCOCC1	25139231	NMHJUMKUZQUZTP-UHFFFAOYSA-N	454.955	2.217	0	40	JEAB	
O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	28310099	MTJFOMPFAIYTBR-HNNXBMFYSA-N	457.537	2.167	0	40	JEAB	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCN1C(=O)CSC1=O	40150990	JHBKWSFYYNYORE-JXMROGBWSA-N	451.570	2.076	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	40159785	FMFCNKUCJQLLPO-JOCHJYFZSA-N	473.595	2.446	0	40	JEAB	
O=C(CCn1ccc2cc(Br)ccc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	72403924	HCTPMAZUWPHLJD-QGZVFWFLSA-N	454.390	2.125	0	40	JEAB	
COc1cc2c(cc1OC)CC(=O)N(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)C=C2	95479995	WROSTSXSAAIHNI-FQEVSTJZSA-N	470.547	2.280	0	40	JEAB	
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	97978355	ZFFFJLDTCLJDHL-PKWQBSFZSA-N	496.641	2.304	0	40	JEAB	
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@@H](O)[C@@H](O)[C@H]1O	108646769	BTCRKOKVYTVOLU-DFWAIWNTSA-N	464.942	2.004	0	40	JEAB	
COc1ccc(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N(C)C	222909407	DFMVUWYLOKYYOH-UHFFFAOYSA-N	452.529	2.244	0	40	JEAB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	260810732	JSESLIIYSRARHS-QFBILLFUSA-N	475.567	2.397	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC	409389231	GSRFRRQOBDRRPM-HNNXBMFYSA-N	467.975	2.373	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3F)n2Cc2ccccc2F)n(C)c1=O	1422095	SKAFVIGFUZDOJJ-UHFFFAOYSA-N	471.489	2.491	0	40	JEAB	
CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)c2ccccc21	2058558	PUPZGHGMGAWOBN-GOBJLOIFSA-N	459.527	2.145	0	40	JEAB	
CCOc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(Br)c1)CN=3)C(=O)N2	2321806	HVXJXHOSWBVLDX-ZCXUNETKSA-N	485.363	2.277	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC(=O)NC(C)(C)C)n2C)c1	2726595	FDJPFUGNPBWPDT-UHFFFAOYSA-N	482.632	2.229	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)cc1	3452577	VZJRNGOFSVMMNE-UHFFFAOYSA-N	475.548	2.073	0	40	JEAB	
O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1	3570837	AQGTVXNWDPYSLF-FQEVSTJZSA-N	461.971	2.017	0	40	JEAB	
COc1cc([C@H]2c3cc4c(cc3O[C@@]3(OC)COC(=O)[C@H]23)OCO4)cc(OC)c1OC(C)=O	5941938	NCPWTKPCODRISL-JTAQYXEDSA-N	458.419	2.398	0	40	JEAB	
CCCCOC(=O)C1=C(N)OC(CC(=O)OCC)=C(C(=O)OCC)[C@]12C(=O)Nc1ccccc12	8768911	BUBHILQTQWUMGP-DEOSSOPVSA-N	472.494	2.191	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(C)C)C(=O)O	8876650	RSVJXHSBPKCIEB-ZGPJWRFFSA-N	461.584	2.401	0	40	JEAB	biogenic
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccc(F)cc3)C3CC3)c2)CC1	9056334	PSEXOQWVMXSJKE-UHFFFAOYSA-N	459.543	2.483	0	40	JEAB	
CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2cnc(C)cn2)CC1	9127151	OMLGXFFKGZDLCI-UHFFFAOYSA-N	460.604	2.210	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1=O	9155192	QVMOZOVNDKPIEB-CLOONOSVSA-N	464.522	2.483	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1	9444377	ORBGOZYAGIKCSU-UHFFFAOYSA-N	481.596	2.117	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)CC1	9764125	KSEPFOAUAFGZFP-FQEVSTJZSA-N	498.026	2.402	0	40	JEAB	
Cc1cc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)no1	9780516	ISEYHVBJWFDCHQ-HNNXBMFYSA-N	487.538	2.023	0	40	JEAB	
CCOc1ccc(CCNC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1OCC	10791559	OYQQMPYNYIMNLT-UHFFFAOYSA-N	478.567	2.250	0	40	JEAB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)O[C@@H](C(=O)N1CCOCC1)c1ccccc1	11599528	JTIFOISNWVDGAH-GOSISDBHSA-N	477.443	2.446	0	40	JEAB	
COCCN(C(=O)COC(=O)CCC1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12868153	WOCHBIBIVJVEGC-UHFFFAOYSA-N	486.569	2.050	0	40	JEAB	
COCCOC(=O)c1c(NC(=O)COC(=O)CSCCc2ccccc2)sc(C(N)=O)c1C	14246231	FYJGTCOSARRQMR-UHFFFAOYSA-N	494.591	2.416	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	16025081	DVKQFYMCZUTXCZ-VKDGWMQASA-N	469.925	2.045	0	40	JEAB	
Cc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3cc(C)on3)n2)no1	16860383	XWHUTWFBGULVIO-STQMWFEESA-N	471.426	2.042	0	40	JEAB	
Cc1ccc(C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1S(=O)(=O)N1CCOCC1	20112766	UFXQAEQPGDOGNL-UHFFFAOYSA-N	454.552	2.440	0	40	JEAB	
COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)sc(C(N)=O)c1C	20294960	IPCYLMBMUPIFKG-UHFFFAOYSA-N	482.965	2.491	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O	20757451	GAMXDHAMYUEFIM-YHZQYDDPSA-N	472.545	2.394	0	40	JEAB	biogenic
COc1cc(CCC2CCN(C(=O)c3ccc4c(=O)n(C)c(=O)n(C)c4n3)CC2)cc(OC)c1	32796557	RXNVPCLBAPUCQJ-UHFFFAOYSA-N	466.538	2.134	0	40	JEAB	
COC(=O)[C@@]1(O)[C@@H](OC(C)=O)CC[C@H]2[C@@]3(C[C@H](c4ccoc4)OC3=O)C(C)=CC[C@@]21C(=O)OC	35454720	NOSUBWMAOPEEBW-ZZFAZYCHSA-N	476.478	2.009	0	40	JEAB	biogenic,in-vitro
C[C@H](OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)C(=O)NC(N)=O	39612183	VJRHFVBQQJSSBK-KPZWWZAWSA-N	456.886	2.289	0	40	JEAB	
Cc1nc2ccccc2nc1SCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	40060195	LRJKMTJRKVOTED-UHFFFAOYSA-N	472.592	2.368	0	40	JEAB	
Cc1ccc(Cn2c(N3CCN(Cc4ccc(F)cc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	56952663	SKOLGEHRLKQJIC-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1NS(=O)(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C	102450360	XAJFKQLJZKAPML-JLDZCNIISA-N	498.623	2.150	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)n1	222824611	ZZUJMWQXFQMFIQ-UHFFFAOYSA-N	474.008	2.228	0	40	JEAB	
C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224094568	OMULTNGGQXBYIL-GOSISDBHSA-N	483.590	2.350	0	40	JEAB	
COc1cccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1	224116509	FTUUCEPBLYUKJW-UHFFFAOYSA-N	450.513	2.165	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc(CN4CCOCC4)c3)C2)cc1	224731531	IUMSLSSIEXHZJJ-JOCHJYFZSA-N	487.622	2.245	0	40	JEAB	
NC(=O)C1CCN(CC(=O)N2CCCC[C@H]2C2CCN(C(=O)Cc3ccccc3F)CC2)CC1	257220425	DKUWPZCSXLEIHS-QHCPKHFHSA-N	472.605	2.185	0	40	JEAB	
CNC(=O)[C@@H]1CN(C(=O)C2(c3ccc(OC)cc3)CCOCC2)CCN1Cc1ccccc1	257243746	IIJUUNYZFKPIOA-QHCPKHFHSA-N	451.567	2.202	0	40	JEAB	
O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccnnc1	257263649	LQWGUJUSODJBAX-NGSHPTGOSA-N	477.540	2.117	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)c(Br)c1O	408589570	DUOCVYUXIRNQIT-XVNBXDOJSA-N	464.066	2.293	0	40	JEAB	
CCOc1ccccc1OC[C@@H](O)CN(C)Cc1ccc(OCC(=O)N2CCOCC2)cc1	585270517	YLPBSXVLAZVZLK-NRFANRHFSA-N	458.555	2.195	0	40	JEAB	
O=C(N[C@@H](c1ccccc1)c1nn[nH]n1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	618487285	OVCDVQMCTDMPFQ-QFIPXVFZSA-N	480.594	2.385	0	40	JEAB	
CN1CC2(CCN(C(=O)c3cccc(N(C)C)c3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	643574302	OROSMIUQVQBWJN-BJKOFHAPSA-N	495.620	2.180	0	40	JEAB	
COc1cccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1	933213	SHAFHOTVDHWSJC-IBGZPJMESA-N	468.597	2.315	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3CCCCCC3)n2N)c1	2658632	AMPHFWDDDHJZHV-UHFFFAOYSA-N	466.633	2.184	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC(N)=O)n2-c2ccccc2)c1	3367635	MGMKRRUYWCKASD-UHFFFAOYSA-N	488.595	2.252	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	8425832	ZTFWHGJFDYRARV-SRKIZSPNSA-N	482.514	2.325	0	40	JEAB	
COCCCNC(=O)c1c(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)sc2c1CCCC2	8614283	JNTCWIVLCARRHU-UHFFFAOYSA-N	487.003	2.492	0	40	JEAB	
O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	8725771	FACAYIJHOJDOEQ-UHFFFAOYSA-N	463.531	2.464	0	40	JEAB	
Cc1nn2c(=O)c(C(c3ccc(Cl)cc3)c3c(O)nc4sc(C)nn4c3=O)c(O)nc2s1	8816656	FPGFZARGFSUVHB-UHFFFAOYSA-N	488.938	2.477	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	8884659	CUBNFVDVZBNYHM-MRXNPFEDSA-N	489.550	2.158	0	40	JEAB	
Cc1ccc(-c2noc(CNC(=O)[C@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)n2)cc1	9129371	WLCOOMCTMXEKNU-GOSISDBHSA-N	454.508	2.350	0	40	JEAB	
O=C1NC(=O)[C@]2(Cc3c(nc4ccccn4c3=O)N3CCCCC[C@@H]32)C(=O)N1C1CCCCC1	9266823	YTPAOGPHPBFITJ-IQGLISFBSA-N	463.538	2.397	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4sccn4c3=O)cc2)nc(C)n1	9381281	MGTDIUGXAMGRML-UHFFFAOYSA-N	456.509	2.216	0	40	JEAB	
NC(=O)[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c2ccccc2O1	9515416	LVVKVRUBJVEJHD-QHCPKHFHSA-N	477.542	2.327	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCC(c3nc4ccccc4s3)CC2)n(C)c1=O	9578867	HYUFUKIRACAVCW-UHFFFAOYSA-N	472.958	2.103	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(-n4cnnn4)c3)c12	9670170	ZHUSDPAAOJQHKI-KRWDZBQOSA-N	478.538	2.205	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1	9708778	FFBDFCMVUSDBKU-UHFFFAOYSA-N	476.533	2.445	0	40	JEAB	
COc1ccc(Cn2c(C)cn3c4c(=O)n(CC(=O)OCc5ccccc5)c(=O)n(C)c4nc23)cc1	9713001	SDFYLOQPOZNVPI-UHFFFAOYSA-N	487.516	2.258	0	40	JEAB	
CC(=O)c1ccc(N2CCN(C(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)CC2)c(F)c1	9847250	PKXZABSNJVKMIO-UHFFFAOYSA-N	466.513	2.234	0	40	JEAB	
O=C(CN1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1)N1CCCC1	12616026	MVKQBKRJIVNAOJ-UHFFFAOYSA-N	458.566	2.374	0	40	JEAB	
CC(C)Cc1nc(CN(C)CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)no1	12774740	ATPODMLEKGEDHM-UHFFFAOYSA-N	485.994	2.013	0	40	JEAB	
CCOC(=O)Cc1csc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1	13016126	RDUGUEBWEOGGDH-UHFFFAOYSA-N	487.600	2.013	0	40	JEAB	
COc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1	13617832	QANWBKGCGYSKST-HDICACEKSA-N	460.490	2.317	0	40	JEAB	
COc1cc([C@@H]2CC(=O)c3cnc4[nH]n(-c5nc(C)cc(O)n5)c(=O)c4c3C2)cc(OC)c1OC	13639702	KIDBRZDOMCLWEI-LBPRGKRZSA-N	477.477	2.456	0	40	JEAB	
CC(C)[C@@H](NC(=O)[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(C)C)C(=O)O	15953744	YXZRYSMUWFYTOW-FGZHOGPDSA-N	472.538	2.417	0	40	JEAB	biogenic
O=C(NCc1ccccc1)N(CCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3	19372678	SVFINKLMTXLCJG-UHFFFAOYSA-N	464.522	2.301	0	40	JEAB	
COc1ccc(-n2c(SCC(=O)N3CCC(C(N)=O)CC3)nc3ccsc3c2=O)cc1	32100165	FTRNOTQYQPKXAM-UHFFFAOYSA-N	458.565	2.272	0	40	JEAB	
Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)ccc2C)c1	35279066	FBXDFTPQKGLAKI-UHFFFAOYSA-N	470.595	2.141	0	40	JEAB	
COc1cccc(-c2ccc(=O)n(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1	41252553	QCBGEMUMTMGJEB-UHFFFAOYSA-N	476.533	2.382	0	40	JEAB	
CCCn1cc(C(=O)NC[C@@H]2CCCO2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	49400479	IBVPWYLISRXAHZ-KRWDZBQOSA-N	496.033	2.366	0	40	JEAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc3nsnc3c2)c1	57313443	OHXLUOZRLVSHQS-UHFFFAOYSA-N	470.580	2.357	0	40	JEAB	
Cc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)NC(=O)c4n[nH]c5ccccc45)CC3)n2)cc1	58280621	YFXSILKXRHDIJX-KRWDZBQOSA-N	473.537	2.384	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCN(c3ccccn3)CC2)nc1N	67336280	INAOGSCKYBBZPI-UHFFFAOYSA-N	460.947	2.275	0	40	JEAB	
CCCO[C@@H]1[C@H]([C@@H](COC(=O)c2ccccc2O)OC(=O)c2ccccc2O)O[C@@H](OCC)[C@H]1O	84759448	VKRBJYIBLRSBNI-LHCSWSIBSA-N	490.505	2.398	0	40	JEAB	in-man
COc1ccccc1CCN1C(=O)N[C@@H](CC(=O)N2CCc3cc(OC)c(OC)cc3C2)C1=O	96222940	QIDZODHNJOOJLM-IBGZPJMESA-N	467.522	2.150	0	40	JEAB	biogenic
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	223432982	JXNJHXPSBBDCAU-LJQANCHMSA-N	465.547	2.154	0	40	JEAB	
Cn1c(=O)c2cc(C(=O)Nc3ccc(C(=O)NC4CCCCC4)c(O)c3)sc2n(C)c1=O	1616485032	CXYQZIHVCSNLTF-UHFFFAOYSA-N	456.524	2.319	0	40	JEAB	
Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3Cc3ccccc3)cc2c1	925801	CNESBXSGPVNVBM-UHFFFAOYSA-N	473.581	2.206	0	40	JEAB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	2629645	JRBBKDXQEJYFKJ-UHFFFAOYSA-N	493.607	2.322	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1	3317651	CENIOAYZJZNXDV-LFYBBSHMSA-N	461.521	2.057	0	40	JEAB	
COc1ccccc1C1=NS(=O)(=O)N(C)C(C(=O)Nc2cc(OC)c(OC)c(OC)c2)=C1	8587769	WFNJSZPFSPTRAH-UHFFFAOYSA-N	461.496	2.223	0	40	JEAB	aggregator
CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OC(F)(F)O3)c(=O)n2Cc1ccccc1	8671589	JNZXGZOKIBQLNK-UHFFFAOYSA-N	483.431	2.388	0	40	JEAB	
O=C(NC[C@@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	9203148	CLKUOCUMEDSGJH-KRWDZBQOSA-N	493.607	2.181	0	40	JEAB	
Cc1nc2[nH]c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc2cc1Br	9307272	NNVYEXQILSTLRY-UHFFFAOYSA-N	456.347	2.407	0	40	JEAB	
O=C(CN(c1ccncc1)S(=O)(=O)c1ccccc1)N1CCN(C(=O)c2cccs2)CC1	9336577	YPYCHIDCPWCOEP-UHFFFAOYSA-N	470.576	2.323	0	40	JEAB	
C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)OCC(=O)NC(=O)c3cccn3C)ccc2Cl)C1	9544295	GIFGDNGZMKMZEX-CQSZACIVSA-N	481.958	2.213	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c(C)cc(C)[nH]c2=O)c1	9883278	CCSBAPOCAHBPJC-UHFFFAOYSA-N	462.572	2.111	0	40	JEAB	
O=C(/C=C\c1ccc2c(c1)OCO2)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21	12071583	LZYJGMUOTNEGLN-VURMDHGXSA-N	461.453	2.339	0	40	JEAB	
CCOC(=O)CN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F	13506979	MYQKQBVWQXRUNS-JOCHJYFZSA-N	473.501	2.340	0	40	JEAB	
O=C(COc1ccc(F)cc1)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1	15824932	VCWRYHLZKKSHMJ-UHFFFAOYSA-N	451.437	2.216	0	40	JEAB	
CN(CC(=O)Nc1cccc(I)c1)S(=O)(=O)c1ccc2c(c1)OCCO2	16467203	MRNRYYPMDCLKIY-UHFFFAOYSA-N	488.303	2.322	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1	18217246	ZNTLJBGOJUQYQP-UHFFFAOYSA-N	457.596	2.236	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N1CCN(C)CC1	20573461	DUSBETSVXILJKT-ULUCGAEXSA-N	458.628	2.340	0	40	JEAB	
Cn1cc(C(=O)N2CCN(CC(=O)OCc3ccccc3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1	23108595	BVGAKPQUPPTJMM-UHFFFAOYSA-N	485.544	2.177	0	40	JEAB	
CCC(CC)[C@@H](CNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCOCC1	26307614	RGKQPEPFIXANDZ-OAQYLSRUSA-N	487.066	2.493	0	40	JEAB	
Cc1nc(N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c2c3c(sc2n1)CCCC3	26776520	QUYREYISNFUEDN-HUUCEWRRSA-N	465.645	2.355	0	40	JEAB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)NCC(=O)O)S2)cc1	28066591	AQAINULSHRTKNY-RTBURBONSA-N	466.519	2.435	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccco4)CC3)O2)cc1	96036704	ZDLFSLGCZMTKRS-HXUWFJFHSA-N	450.495	2.331	0	40	JEAB	
CN1C(=O)/C(=c2\s/c(=C3\Sc4ccccc4N3C)c(=O)n2C)N(c2ccccc2)C1=S	100500411	HMOSKNVSQVRPLD-TVFOVUEISA-N	466.613	2.126	0	40	JEAB	
Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1	104406226	HZEQAKNTXSBYQP-BFUYEIMKSA-N	467.547	2.218	0	40	JEAB	
COc1ccc(C)cc1N([C@@H](C)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O	223879800	LBMIMJUUNRVYHT-HOTGVXAUSA-N	468.597	2.439	0	40	JEAB	
CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224160683	QMEBBGUYWMWDJD-IBGZPJMESA-N	457.552	2.083	0	40	JEAB	
O=S(=O)(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1Cl	224455007	CMMIATXTZHJTQF-UHFFFAOYSA-N	495.406	2.372	0	40	JEAB	
COc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O	224761489	JNHQRIARUVBGNJ-UHFFFAOYSA-N	463.531	2.138	0	40	JEAB	
S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1	225993256	CNEOPLHAMMYNOM-UHFFFAOYSA-N	498.653	2.185	0	40	JEAB	
CN1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@@H]4C[C@@H](N4CCN(C)CC4)[C@@H]3O)C[C@H]2O)CC1	253501281	RKCQYHLOQCFYLT-CUBAKUBESA-N	488.761	2.203	0	40	JEAB	
COc1ccc(OC)c(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)c1	408603517	KNRDYKYDKMJETN-HNNXBMFYSA-N	450.513	2.131	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	408661025	NZIHIPUFJKYAKR-OFDAHSHWSA-N	456.495	2.011	0	40	JEAB	
CCCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	408704370	MOFOFPTVBLEAJC-OAHLLOKOSA-N	461.540	2.391	0	40	JEAB	
CCOC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21	409148047	WZIFGVYAKLOXDM-WQRHYEAKSA-N	457.508	2.100	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC[C@H]2CCCO2)cc1OC	792898	UNLXNUTWLRBXDO-LJQANCHMSA-N	462.568	2.232	0	40	JEAB	
Cc1ccc(C)c(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1	3317857	AEIIPKRMEUNTJN-UHFFFAOYSA-N	450.488	2.259	0	40	JEAB	
CCOC(=O)CNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6547023	PBLUKJKJZFPSOC-IBGZPJMESA-N	499.524	2.031	0	40	JEAB	
CSCC[C@H](NC(=O)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC1)C(=O)O	8917824	PLMUEMKMNVFUJT-IRXDYDNUSA-N	473.636	2.487	0	40	JEAB	biogenic
O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CN2C(=O)CCOc3ccccc32)CC1	9476952	FKZPDIJXAJDSQG-UHFFFAOYSA-N	451.479	2.408	0	40	JEAB	
Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2sccc23)cc1C	9971058	DUCRDWJNGGAXAM-UHFFFAOYSA-N	470.580	2.490	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccco1)N1CCC(C)CC1	11998464	XEQLDHJNJOPXOD-LJQANCHMSA-N	495.623	2.406	0	40	JEAB	
CCCCN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12688510	RBEOYLIZDOXPIY-UHFFFAOYSA-N	488.548	2.483	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O	12780303	NNYLVAUCUHASPA-HSZRJFAPSA-N	471.945	2.185	0	40	JEAB	
COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCCN2CCOCC2)c1	12934943	HBGSPLRHDUYQIZ-UHFFFAOYSA-N	453.948	2.211	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1	13041411	PCDNBKKOZXKLHZ-UHFFFAOYSA-N	466.566	2.447	0	40	JEAB	
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc(OC)c1OC	22610248	VDRWQHKPLOGSNJ-CQSZACIVSA-N	471.514	2.097	0	40	JEAB	
CC[C@H]1CN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)CCO1	23190311	PBGIPCLDXUGXKY-SFTDATJTSA-N	489.594	2.181	0	40	JEAB	
CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	34718867	QARBXFXGJUFELE-KPENOIPVSA-N	487.421	2.398	0	40	JEAB	
CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N[C@H](C)CC)CC1	67245697	NIIHYGFCSSKHOX-QGZVFWFLSA-N	463.604	2.341	0	40	JEAB	
COc1cc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(OC)c1OC	222890646	FBPNTUDKRLYSAH-UHFFFAOYSA-N	492.594	2.325	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	225490206	POALHZNEKPSVHR-OLMNPRSZSA-N	476.371	2.254	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3ccc(OC)c(Cl)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1	230088380	ZDRWCYASGSBAQI-RTBURBONSA-N	450.944	2.372	0	40	JEAB	
Cc1c(C(=O)N2CC[C@@](O)(CN3CCN(c4ccccc4)CC3)C2)cccc1N1CCOCC1	257282628	OUOFSIRARCXFAU-HHHXNRCGSA-N	464.610	2.231	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)C2)cc1	260901777	NUBAIMAWKITCPK-IBGZPJMESA-N	491.635	2.235	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1OC	408617293	CKEOULHGPVJDCO-ZDUSSCGKSA-N	456.948	2.392	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)ccc21	408629662	FUQDWOARAYOBCK-UHFFFAOYSA-N	456.446	2.301	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	408667451	TZJCWVKSHJWEOR-WYZBVHOTSA-N	468.506	2.177	0	40	JEAB	
O=C1CC[C@]2(C(=O)N3CCN(S(=O)(=O)c4c[nH]c5ncccc45)CC3)Sc3ccccc3N12	513137062	GFLYYVKFJIAYPK-JOCHJYFZSA-N	483.575	2.025	0	40	JEAB	
C[C@H]1COCCCCC2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)C(=O)N[C@@H](C)C(=O)N1	643564743	CVBUZWDGGHDNQM-HOTGVXAUSA-N	451.514	2.397	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cccs1	631488	GSINEWYHRFPGIT-XGHXRCDJSA-N	486.571	2.496	0	40	JEAB	
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1	3348320	GUQPJCIWNBFRNE-UHFFFAOYSA-N	489.575	2.464	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1	4092395	XFCCITLYTFAMGK-SQJMNOBHSA-N	498.580	2.320	0	40	JEAB	
COc1cc(CC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC	4162920	WKNHUTHSUMOZPF-UHFFFAOYSA-N	492.550	2.221	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1	4399735	YKODVZBWEYPGDY-GOSISDBHSA-N	471.539	2.185	0	40	JEAB	
COc1ccc(CN(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	4411546	SCBCYNHAMMMOGL-LJQANCHMSA-N	458.515	2.034	0	40	JEAB	
CN1C(=O)/C(=C/c2cn(CC(=O)NC[C@H]3CCCO3)c3ccc(Br)cc23)NC1=S	8430171	LTPIXYILEKGSDG-WYLIHXSISA-N	477.384	2.386	0	40	JEAB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)n1	8916670	ZMYCUXBUYMWCOM-CQSZACIVSA-N	492.406	2.407	0	40	JEAB	
Cn1nc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)ccc1=O	9662703	PUNPXOJVOIACMK-UHFFFAOYSA-N	459.572	2.198	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnnn1C1CC1	9835419	KUVCEPYZIXLRPB-UHFFFAOYSA-N	466.589	2.312	0	40	JEAB	
O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1NC(=O)c1ccncc1)NCCc1ccccc1	12376303	FPSXSVABIAAVFU-NRFANRHFSA-N	473.558	2.478	0	40	JEAB	
CCCCN(C(=O)[C@@H]1CC(=O)N(Cc2ccc(C)cc2)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	12979021	PMYLANMURPTMCU-LJQANCHMSA-N	469.586	2.265	0	40	JEAB	
C[C@H]1CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C[C@@H](C)O1	13956851	GJYLMKBRGHTJKP-OKILXGFUSA-N	486.623	2.449	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4c(c3)OCCO4)cc2)C[C@H](C)O1	18073354	SPGHGRYWNXDNBI-IRXDYDNUSA-N	460.552	2.228	0	40	JEAB	
Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1	19822675	LTWKZDFRADVXTH-OAQYLSRUSA-N	458.628	2.414	0	40	JEAB	
COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)cc1OC	20012023	DLPXSBZKQVHSNS-UHFFFAOYSA-N	457.346	2.403	0	40	JEAB	
COc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1	20083993	BQHFZRFPBKNCFB-NRFANRHFSA-N	491.552	2.419	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)c1	22116858	GNJGCEMPRNBJEK-UHFFFAOYSA-N	487.513	2.108	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N(C)Cc2nc(=O)c3ccccc3[nH]2)cc1	40228344	LZDCZSCZPVONAM-OAHLLOKOSA-N	457.556	2.069	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	44904759	OTDUNBNXHUGZQZ-CQSZACIVSA-N	493.542	2.210	0	40	JEAB	
O=S(=O)(c1ccc2oc(=S)n(CN3CCN(c4ccc(O)cc4)CC3)c2c1)N1CCOCC1	62644391	AULJAXYBUVBLOQ-UHFFFAOYSA-N	490.607	2.470	0	40	JEAB	
O=C(NCCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c2ccccc2O1	223027730	NCXATXHIUZYHJL-QFIPXVFZSA-N	479.514	2.436	0	40	JEAB	
COc1ccc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N(C)C	257325323	WSMHPQDRLAJMDG-UHFFFAOYSA-N	466.459	2.083	0	40	JEAB	
Cc1c(Br)ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	408653849	GAMHYHZBINVFOJ-MBZVMHRFSA-N	461.312	2.355	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)cc1C(=O)N1CCOCC1	408693078	FWYXCNOGPSQFDO-UHFFFAOYSA-N	475.567	2.354	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)cc2)cc1OC	409198936	GHMYLWCYDUUXFU-UHFFFAOYSA-N	485.562	2.315	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OCC(=O)OC	409247288	MCKBPZDWEXXERW-GZTJUZNOSA-N	483.477	2.177	0	40	JEAB	
COc1cccc(N2CCC(O)(CN3CCOC[C@@](O)(COc4cc(F)cc(F)c4)C3)CC2)c1	585285904	DSUGXVPAJDEEBV-RUZDIDTESA-N	478.536	2.447	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1	2644545	WHUCEYRHYWNKNH-DEOSSOPVSA-N	480.546	2.496	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1	2712532	RQXZAEINKUUJRX-UHFFFAOYSA-N	457.468	2.105	0	40	JEAB	
Cc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccncc3)n2)o1	6281186	HRKRURXHOTXNCO-OFNKIYASSA-N	493.568	2.444	0	40	JEAB	
CNC(=O)NC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)Nc1c(C)cccc1C	8705604	KNOTYEMJPPBXNL-UHFFFAOYSA-N	453.543	2.255	0	40	JEAB	
CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1	8709215	UKOGUJRAPLWILX-LBPRGKRZSA-N	452.583	2.407	0	40	JEAB	
CCN(C(=O)CSc1nnc(-c2ccco2)n1CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9056517	UXCPAEZOKANRKO-UHFFFAOYSA-N	495.565	2.184	0	40	JEAB	
O=C(O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)n2c(=O)[nH]c3ccccc3c2=O)CC1	9109484	ZTAYAEAYNUMWIK-NRFANRHFSA-N	460.490	2.278	0	40	JEAB	biogenic
CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(COc2ccccc2F)n1N	9254596	OVUXZYHZJZAXJA-UHFFFAOYSA-N	462.482	2.038	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(N[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2=O)c1	9379056	PSHGAOSNAMHHAL-SFHVURJKSA-N	491.566	2.487	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2)CC1	9634233	HPZTXSDLDYKPHU-UHFFFAOYSA-N	469.519	2.060	0	40	JEAB	
O=C(/C=C/c1nc2ccccc2o1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	9672516	OACGFAVWOAQYCP-BQYQJAHWSA-N	498.561	2.337	0	40	JEAB	
C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	9847473	FXXFZSWLBICXNU-GDBMZVCRSA-N	486.575	2.447	0	40	JEAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)N[C@H]1CCCC[C@H]1C	10150821	RIFNABSMROULLF-CLCXKQKWSA-N	456.536	2.087	0	40	JEAB	
C[C@@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O	11343520	HQJZWSUXWIHIJM-IBGZPJMESA-N	480.340	2.258	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cccc4cccnc34)c2)CC1	11386675	RGMWQOGPTXCMRU-UHFFFAOYSA-N	453.520	2.445	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)C2)cc1	12795384	LOLACAYJGWRLKM-JOCHJYFZSA-N	499.633	2.375	0	40	JEAB	
COc1cc2c(cc1OC)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)N(S(C)(=O)=O)CC2	13086034	SPRWFLVKVIYOCY-NRFANRHFSA-N	458.492	2.181	0	40	JEAB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	13096477	BRNVKYXCSRQDIH-UHFFFAOYSA-N	459.549	2.089	0	40	JEAB	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N[C@H]1CCCc2ccccc21	13117357	ZJXJHJFHPWQVEN-FQEVSTJZSA-N	457.552	2.143	0	40	JEAB	
O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)Nc1ccccc1C(=O)NCCc1ccccc1	14141804	UMEWEBXPXIRAGQ-UHFFFAOYSA-N	462.506	2.331	0	40	JEAB	
Cn1c(=O)c2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(C)c2n(C)c1=O	15882267	LDPSLTHNCJKNPM-UHFFFAOYSA-N	461.853	2.374	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	16009689	IHFQYUPHFZQLSY-VHBHIYPTSA-N	457.889	2.089	0	40	JEAB	
CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)CCNC1=NS(=O)(=O)c2ccccc21	18012808	BTNBGABLMYOBDZ-UHFFFAOYSA-N	484.456	2.111	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	18213950	HAVDCMMBLPXJMU-UHFFFAOYSA-N	475.586	2.375	0	40	JEAB	
COc1ccc(OCCN2CCN(CC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)CC2)cc1	20682105	UOMCALHXMAITFM-UHFFFAOYSA-N	482.002	2.387	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3cc(S(C)(=O)=O)ccc3C)ccc21	22108440	TZZBGZACWUEHRJ-UHFFFAOYSA-N	465.549	2.150	0	40	JEAB	
CCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1	22851409	HBHYRXDNAPUHQF-HXUWFJFHSA-N	456.518	2.060	0	40	JEAB	
COc1cc2nc(CN3CCOCC3)n([C@H](C)C(=O)NCc3cccs3)c(=O)c2cc1OC	24573553	BCHFVGUBJHQPIB-OAHLLOKOSA-N	472.567	2.185	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1	25194552	NPQSDLBWBCOUOH-UHFFFAOYSA-N	476.624	2.489	0	40	JEAB	
COc1ccc(OC)c(CN2CCN(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)CC2)c1	29985551	FMEYUHKGTXECRT-VCOUNFBDSA-N	462.616	2.074	0	40	JEAB	
CCOc1ccc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1S(=O)(=O)N1CCCC1	32753222	SLMUIHPLJYYXLN-UHFFFAOYSA-N	488.610	2.336	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2nn(-c3ccccc3F)cc2Br)NC(=O)NC1	32933249	WWPNIJIVFICKGU-UHFFFAOYSA-N	467.251	2.061	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4OCC)c(=O)c3s2)C1	33141280	YXHHAGQXGZGNGV-HNNXBMFYSA-N	484.582	2.243	0	40	JEAB	
CC(C)NC(=O)CSc1nnc2n(CCC(=O)NC3CCCCC3)c(=O)c3ccccc3n12	33291985	XSRFLVXCVQHEAR-UHFFFAOYSA-N	470.599	2.500	0	40	JEAB	
COc1ccccc1CN(CCCN1CCOCC1)C(=O)CN1C(=O)COc2ccccc21	35313829	UPYRQBJKASDBJF-UHFFFAOYSA-N	453.539	2.172	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)NCc1ccccc1	36400909	WGQWBGCAJCNIJC-UHFFFAOYSA-N	458.403	2.133	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2OCC)CC(=O)N3)CC1	38828246	QSTXKYVGDXTXDO-OAHLLOKOSA-N	483.525	2.013	0	40	JEAB	
COCCOC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)c1C	48312175	QDHQMJICOMXLQX-AWEZNQCLSA-N	451.545	2.176	0	40	JEAB	
COc1ccc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)cc1S(=O)(=O)N1CCCCC1	62585377	BXGAJFSWTPJVQY-UHFFFAOYSA-N	488.610	2.336	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1cccc(F)c1	65101316	OWNQFJDSNFUQHV-UHFFFAOYSA-N	470.530	2.126	0	40	JEAB	
Cc1nn(CCC(=O)O)c(C)c1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2C1CCSCC1	96117140	LMCMRFCIJRQPNQ-KRWDZBQOSA-N	451.574	2.307	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	222951506	GQPIBAXDLAZAFC-LJQANCHMSA-N	475.567	2.125	0	40	JEAB	
O=C(Nc1ccc(F)c(F)c1)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1cnc3ccccc31)CO2	2332243042	DNDHORXBZVYEHA-HNNXBMFYSA-N	462.478	2.415	0	40	JEAB	
COc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCc3ccco3)c(=O)[nH]c2c1	879694	TZFRJLXESHDAQJ-UHFFFAOYSA-N	456.568	2.339	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3F)n2Cc2ccc(F)cc2)n(C)c1=O	1361048	BBFJGXHNJNJOEZ-UHFFFAOYSA-N	471.489	2.491	0	40	JEAB	
CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(I)c1	1438797	FSNIZJLYJGOZTO-UHFFFAOYSA-N	456.309	2.199	0	40	JEAB	
O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)C1CCCCC1	2601367	DPJWTOOVEYPIIY-LJQANCHMSA-N	454.380	2.071	0	40	JEAB	
CN(CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O)Cc1cnn(-c2ccccc2)c1	8939220	ZGJGYCLLSSNCIQ-RUZDIDTESA-N	460.538	2.279	0	40	JEAB	
Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1	9156921	KBZKKCNJHSSRKZ-UHFFFAOYSA-N	456.300	2.321	0	40	JEAB	
O=C(N[C@H](Cc1ccccc1)C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1	9580506	CNLMVPZAJQKUGR-JOCHJYFZSA-N	489.528	2.149	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1	9708781	HMJRLOBQKHCCCF-UHFFFAOYSA-N	480.496	2.276	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccncc2)c1	9715319	LKDVNSQQACBFMB-FQEVSTJZSA-N	458.584	2.064	0	40	JEAB	
O=S(=O)(N[C@H]1CCSc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9740331	QETDQTCOKQJIGU-SFHVURJKSA-N	454.595	2.223	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)C1=O	9870159	VFQQOMCKMFFZPD-DEOSSOPVSA-N	496.545	2.346	0	40	JEAB	
O=C(COCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2cccc(Cl)c2)CC1	9907272	VFPIAKIVZXLPAN-UHFFFAOYSA-N	474.964	2.493	0	40	JEAB	
Cn1c(=O)n(CCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c2ccccc21	10823456	BXRHDETUEJAPBF-UHFFFAOYSA-N	496.511	2.282	0	40	JEAB	
COCCCN(C(=O)CN(CCC(C)C)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12847597	BAGATWBNWUKOBX-UHFFFAOYSA-N	471.602	2.047	0	40	JEAB	
COc1cc(S(=O)(=O)N2CCC(c3nc(-c4cccs4)no3)CC2)ccc1-n1cnnn1	13083790	HAQFXWAEKWRLDY-UHFFFAOYSA-N	473.540	2.351	0	40	JEAB	
O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	13138350	SJVLKDVYLUNLOF-HXUWFJFHSA-N	460.508	2.183	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccco2)[C@H](C(=O)NC[C@H]2CCCO2)C(C)C)cc1	13502942	NRNWSUMSCFAUHT-XXBNENTESA-N	491.610	2.215	0	40	JEAB	
Cc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c1	13636430	MMMIYTLLDXMPSC-QFIPXVFZSA-N	484.000	2.126	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1	20031656	YTPCYUSHVRHLGW-UHFFFAOYSA-N	491.635	2.188	0	40	JEAB	
O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1	23296616	WKDLGKBNIVKHDC-FQEVSTJZSA-N	497.683	2.071	0	40	JEAB	
CCOC(=O)c1cc(C)n(CC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1C	25905743	ULKSYHWKKSWBEV-UHFFFAOYSA-N	453.586	2.313	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)C2=NN(c3ccccc3)C(=O)[C@H](C)N2)cc1	31545293	CROSAEZZETZLPU-IRXDYDNUSA-N	471.583	2.233	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)sc(C(=O)N(C)C)c1C	32859609	XQWBMIGJLAHWSO-IPQOISQHSA-N	478.571	2.374	0	40	JEAB	
O=C(NCC1(c2ccccc2)CCC1)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1	32882374	UPAKYQPXHYUPFR-LJQANCHMSA-N	462.593	2.004	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(C)ccc4OC)c(=O)c3s2)C1	33141210	WLLMXQOOLMSCOD-HNNXBMFYSA-N	484.582	2.161	0	40	JEAB	
COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1OC	33534532	XEBFXFGEIPATGS-SZLZGVTBSA-N	478.954	2.431	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)CC1	36625425	LQWLQXYDVSQKIQ-QHCPKHFHSA-N	489.569	2.135	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3)cc2)cc1C(=O)N1CCOCC1	44871941	BKXBMYJJDNAYAR-UHFFFAOYSA-N	473.595	2.242	0	40	JEAB	
Cc1ccc([C@@](O)(CCNC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)C(F)(F)F)o1	62637775	USUNBWXYOQRTBG-KRWDZBQOSA-N	470.416	2.491	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)NCc3ccccc3)n2CCCc2ccccc2)n(C)c1=O	69382853	UJXLXGGFJMOVDJ-UHFFFAOYSA-N	477.590	2.475	0	40	JEAB	
O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCc2ccccc2C1	72329716	XXXXYDHPRSRQNM-UHFFFAOYSA-N	459.462	2.377	0	40	JEAB	
O=C1O[C@@H]([C@H]2OC(=O)C(=O)[C@H]2C(=O)c2ccccc2Cl)[C@@H](C(=O)c2ccccc2Cl)C1=O	104247080	RXDMJBULRJMAFK-GOFCXKROSA-N	475.236	2.280	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	224584842	JGSVLQREISOOSJ-QHAWAJNXSA-N	455.555	2.280	0	40	JEAB	
COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1	225687348	JBXSIMFHVNWRAQ-IBGZPJMESA-N	475.611	2.446	0	40	JEAB	
COc1ccc(-c2noc(CNC(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)n2)cc1	225716239	OKGPETOPCMVZSZ-LBPRGKRZSA-N	466.466	2.494	0	40	JEAB	
Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCCN4CCOCC4)CC3=O)cc2)c1	408582208	VWKWPVNPVSQPBR-NRFANRHFSA-N	494.592	2.204	0	40	JEAB	
O=S1(=O)C[C@@H](O)[C@@H](Nc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)C1	575424804	NQVRAOJSYDNLMZ-JKSUJKDBSA-N	451.353	2.364	0	40	JEAB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCOCC1)CC2=O)N1CCOCC1	958317814	PLQMYPIWCOJJPG-GOTSBHOMSA-N	497.636	2.330	0	40	JEAB	
COc1cccc(NC(=O)N2CCN3CC(=O)Nc4cc(-c5ncnn5C)ccc4OC[C@H]3C2)c1	1772594476	DMIMGRZDFPHZHW-GOSISDBHSA-N	477.525	2.040	0	40	JEAB	
Cc1ccccc1CC(=O)N1CCC2(CC1)C[C@@H](O)[C@@H](O)Cc1ccccc1OCC(=O)N(C)C2	2037946911	YMUYSDJAGVZNPT-BJKOFHAPSA-N	480.605	2.352	0	40	JEAB	
O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(Cl)cc1)c1cccs1	1853797	JVNQSRWJJBGCFA-KRWDZBQOSA-N	470.816	2.380	0	40	JEAB	
CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2[C@H]1CCS(=O)(=O)C1	8917223	XHMTUXUAVQGRIQ-ODCWNRFASA-N	478.526	2.436	0	40	JEAB	
COC(=O)c1cn(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)c2ccccc12	9119525	HRQNUSQDKNWQEE-UHFFFAOYSA-N	471.535	2.396	0	40	JEAB	
Cc1c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C	9120264	FJQGTSDPSZUMOX-QFIPXVFZSA-N	490.516	2.287	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NC3CCCC3)C(C)C)CC2)cc1	9409884	BKEPYSLBCMKTLF-NRFANRHFSA-N	465.616	2.296	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4cccc(F)c4)[C@H]3SC2)s1	9431574	CEIIZOYRZHHUIO-MLGOLLRUSA-N	466.541	2.130	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O	9614036	YAVWFPGENLXKCD-HSZRJFAPSA-N	470.913	2.185	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC[C@H]1c1cccn1C	9753943	UBOOBHLMRKLTIB-NRFANRHFSA-N	476.599	2.220	0	40	JEAB	
CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)c1	9787053	JRBDHPMDYNRVLY-OAHLLOKOSA-N	457.508	2.278	0	40	JEAB	
NS(=O)(=O)c1ccc(CCn2c(S[C@@H]3CCCCNC3=O)nc3ccccc3c2=O)cc1	9953571	FBLHJNQQONOEMX-LJQANCHMSA-N	472.592	2.047	0	40	JEAB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(CN2CCCC2=O)c1	12549322	BKVMKFIQLRHHPP-UHFFFAOYSA-N	450.539	2.356	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O)C(=O)O	12873650	DABMKTQTCGRKMS-SYGNZQIKSA-N	470.526	2.216	0	40	JEAB	biogenic
O=C(c1cc(=O)c2ccccc2o1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1	13036838	VJEGULWAYZMNOJ-UHFFFAOYSA-N	453.462	2.279	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3-n3cncn3)CC2)cc1	13040065	DTWSREGAWCGICO-UHFFFAOYSA-N	474.974	2.174	0	40	JEAB	
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Br)ccc1F)n2CCN1CCOCC1	13109847	WZNIDMFOXKUBJA-UHFFFAOYSA-N	480.338	2.197	0	40	JEAB	
COCCN(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	13510468	YSKVBDHATYTYMS-UHFFFAOYSA-N	495.623	2.055	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCC(=O)N3CCCCCC3)CC2)cc1	13655269	UPXPVXPPBPCULS-UHFFFAOYSA-N	465.616	2.299	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CC=C(c2ccccc2)CC1	14136373	DAPCLXFFNKNGCV-UHFFFAOYSA-N	483.590	2.080	0	40	JEAB	
COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCOCC3)c(=O)[nH]c2c1	19563837	ZMDLMHUVWDYLNB-OAQYLSRUSA-N	450.474	2.132	0	40	JEAB	
O=c1c2cc3c(=O)n(CCOc4ccccc4)c(=O)c3cc2c(=O)n1CCOc1ccccc1	20530012	KEZHFIIFULPILA-UHFFFAOYSA-N	456.454	2.070	0	40	JEAB	
CCOC(=O)c1ccsc1NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O	22063632	LQYUSPWRLLCGMY-OAQYLSRUSA-N	459.480	2.102	0	40	JEAB	
COCCN(C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	23690629	NJGQWQAVDONXMV-UHFFFAOYSA-N	498.559	2.272	0	40	JEAB	
Cc1nn(Cn2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)n2)c(C)c1Br	27973472	QWZCSHYEZCSUJT-UHFFFAOYSA-N	461.320	2.156	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccc(I)cc2)CC1)N1CCCCCC1	28324779	QGRUQUSTVOCRNT-UHFFFAOYSA-N	455.340	2.452	0	40	JEAB	
CCCNC(=O)[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1	32678574	GZLZBOFGSQWCLJ-IBGZPJMESA-N	465.959	2.281	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)N4CCCCC4)CC3)c2)no1	32900312	IEMMNXHLXGPNAJ-UHFFFAOYSA-N	461.544	2.148	0	40	JEAB	
C[C@H](c1nc(-c2ccccc2)no1)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	32927449	QUWFWBKZYXCNGP-OAHLLOKOSA-N	469.523	2.135	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1c[nH]c(C(=O)N2CCCC2)c1	36441077	XFTBWDQHAIZIQQ-UHFFFAOYSA-N	484.622	2.319	0	40	JEAB	
Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccc(F)c(NC(=O)CCN2CCOCC2)c1	70011231	VNHSMCRWXPOFHN-UHFFFAOYSA-N	467.501	2.144	0	40	JEAB	
CCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1	102468214	IMKRKWDEGYPHBC-KGENOOAVSA-N	465.531	2.456	0	40	JEAB	
CC[C@H](C)N(C(=O)COC(=O)[C@H](C)SCC(=O)Nc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1	103300438	SOZDBZLXMLEWKD-JENIJYKNSA-N	484.640	2.413	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(OC)c(OC)c1	216315819	URSGNAHRNHGYLS-UHFFFAOYSA-N	456.542	2.298	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	223580146	GKOAFQCPIHLMSH-GOSISDBHSA-N	478.590	2.300	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	224735496	WBRXRBLPSVRFGV-SFHVURJKSA-N	471.579	2.473	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1	225402636	FZZMBHYOROHFDZ-UHFFFAOYSA-N	460.600	2.269	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21	245229694	DEMOEFKEPNYAHE-UPUUWEMXSA-N	468.506	2.484	0	40	JEAB	
CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	408600871	CYHAJQZIENVSOV-SFHVURJKSA-N	489.594	2.214	0	40	JEAB	
CCN1CCN(CC(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)CC1	643560664	YZDMOQHJXHKRAI-SANMLTNESA-N	456.631	2.154	0	40	JEAB	
C[C@@H](Oc1cc(NS(=O)(=O)C2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO	1570009240	WNESFTRXZOSKAE-ABAIWWIYSA-N	475.539	2.462	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	8441276	NJFBJDOKTWCYOL-GTENMVSRSA-N	454.529	2.395	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)C1=O	8708758	LBAFFUOIOGWKRR-CMJOXMDJSA-N	455.536	2.437	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc(Nc3cccc(OC)c3)s2)c(=O)n(C)c1=O	9544342	SLCFTLMYIDIUHE-UHFFFAOYSA-N	462.557	2.118	0	40	JEAB	
O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	9670465	ZRXZEWGUECXTTQ-SFHVURJKSA-N	463.987	2.365	0	40	JEAB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O	9671795	IVDFAWAOUIDPMZ-OAQYLSRUSA-N	464.856	2.482	0	40	JEAB	
CCOC(=O)c1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)c1	9675137	YVKUXVMXNSIXHI-OALUTQOASA-N	485.884	2.457	0	40	JEAB	
CCn1c(CSc2nnc(N3CCOCC3)n2C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21	11261938	MYTINWMCIALNMZ-UHFFFAOYSA-N	491.643	2.362	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)NCCc2c[nH]c3ccccc23)C1=O	12567420	IWGUOKIUEMITIQ-RUZDIDTESA-N	462.506	2.455	0	40	JEAB	
Cc1ccc(-c2noc(CN3CCN(C(=O)CCN4C(=O)NC5(CCCCC5)C4=O)CC3)n2)cc1	12767040	QIJDMCXIXSYJKR-UHFFFAOYSA-N	480.569	2.334	0	40	JEAB	
COc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1S(=O)(=O)N1CCCCC1	12793585	NDDWINTUMVKLME-IBGZPJMESA-N	470.555	2.279	0	40	JEAB	
COCCCn1c(SCC(=O)NCCCN2CCCC2=O)nc2sc3c(c2c1=O)CCC3	12883763	MQFUPCVUSPVERO-UHFFFAOYSA-N	478.640	2.204	0	40	JEAB	
COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	13017264	IVWIRFXXLFTTTL-YWVKMMECSA-N	455.311	2.119	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N3CCCCCC3)CC2)cc1OC	14180442	KPEMBIPLQWTIQS-QGZVFWFLSA-N	482.599	2.439	0	40	JEAB	
Cc1cc(C)cc(C(=O)N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1	17010467	PRUNQSHSAPWXPC-UHFFFAOYSA-N	453.564	2.285	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	19856262	XOODVHATPVGZPQ-UHFFFAOYSA-N	499.611	2.139	0	40	JEAB	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OC	20039416	SZVWGHLNDGSVBK-UHFFFAOYSA-N	476.536	2.051	0	40	JEAB	
COC(=O)c1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1	21123112	RVOCEMUEXGUYHI-IBGZPJMESA-N	460.490	2.341	0	40	JEAB	
Cc1c(NC(=O)CSc2nnc(-c3cccs3)n2CC(N)=O)c(=O)n(-c2ccccc2)n1C	22765052	LDWZDOIMAUKBQQ-UHFFFAOYSA-N	483.579	2.021	0	40	JEAB	
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NC1CCN(Cc2ccccc2)CC1	22928520	FZNIFINKNMCKJV-UHFFFAOYSA-N	450.583	2.314	0	40	JEAB	
CN(C)CCn1c(SCC(=O)Nc2ccc(S(C)(=O)=O)cc2)nc2ccccc2c1=O	32810088	YMUYTGHLGFIQQW-UHFFFAOYSA-N	460.581	2.092	0	40	JEAB	
Cc1cc(CN2CCN(C(=O)[C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)CC2)on1	32842520	MOKFBSGCAJWMDH-LJQANCHMSA-N	454.980	2.284	0	40	JEAB	
CN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@@H](CS(=O)(=O)c1ccccc1)N1CCOCC1	32913290	SHBSPMROEHYYEW-HSZRJFAPSA-N	468.579	2.005	0	40	JEAB	
O=C([C@@H](c1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1	35286794	QWEOSNPLRTWHIA-JOCHJYFZSA-N	461.559	2.122	0	40	JEAB	
Cc1cc(NC(=O)Cn2cnc3nc(N4CCOCC4)sc3c2=O)ccc1Br	45970446	QVYCVSHCAKZYEW-UHFFFAOYSA-N	464.345	2.399	0	40	JEAB	
COCCN(C(=O)CNc1ccc2c3c(cccc13)CC2)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	57843420	YEYQWOWRPKSQNP-UHFFFAOYSA-N	465.554	2.118	0	40	JEAB	
COc1ccc(CNC(=O)Cn2nc3n(CCc4ccccc4)c(=O)c4ccccc4n3c2=O)cc1	64580808	RVGKQMWWWYJZDV-UHFFFAOYSA-N	483.528	2.379	0	40	JEAB	
O=C1[C@H]2CCCC[C@@H]2C(=O)N1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	100886570	WZCOYCKBUQKAJQ-IRXDYDNUSA-N	459.490	2.144	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222563536	JDNIDYBXKILHQE-HNNXBMFYSA-N	479.986	2.472	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN(Cc3ccccc3)C[C@@H](Cc3cc(N(C)C)ncn3)C2)nn1C	257223720	DYPMXGDOQKRKIM-JOCHJYFZSA-N	476.629	2.200	0	40	JEAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1	408583291	GWQBMAQNECWWCK-CQSZACIVSA-N	478.523	2.354	0	40	JEAB	
Cc1ncc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)c(C)n1	585287475	XUHSNMSDYTYSQU-XMMPIXPASA-N	488.972	2.286	0	40	JEAB	
Cc1n[nH]c(C)c1CC(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCN(C)C2=O)C1	643556084	IMBPXHXHOFJMJL-VWLOTQADSA-N	454.571	2.430	0	40	JEAB	
O=C(COC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc2nsnc12)Nc1ccccc1	3239708	KYWVYQANRQZIOU-MRXNPFEDSA-N	460.537	2.416	0	40	JEAB	
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=S)Nc4ccc(F)cc4)CO[C@H]23)c1	4147748	LZCNSULMVOBYHX-VNTMZGSJSA-N	485.545	2.364	0	40	JEAB	biogenic,in-vitro
CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCCCOC	6193375	MFGJYXOMVIIAPX-UHFFFAOYSA-N	462.616	2.354	0	40	JEAB	
CC(=O)OC[C@@H]1O[C@H](Oc2cccc3ccccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8763188	QQTKBTJDLPNOOS-QOXFPCGXSA-N	474.462	2.302	0	40	JEAB	biogenic
CSCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NCc1cccnc1	9340804	BGYWYOREWJICEH-FPOVZHCZSA-N	490.651	2.037	0	40	JEAB	
O=C(CSc1nnnn1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	9862537	XCGKSMYHMBBPOM-UHFFFAOYSA-N	499.043	2.062	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCCCN1CCCCCC1)c1ccc(I)cc1	10111201	JQQOHZDZKOMZLZ-UHFFFAOYSA-N	493.411	2.440	0	40	JEAB	
Cc1cc(OCC(=O)NCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1	11867033	VKNKODLUFKDQOI-BVZFJXPGSA-N	456.539	2.367	0	40	JEAB	
Cc1nc(-n2nc(C3CC3)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]c(=O)c1C	12127258	XCNFGCQUFQLWPZ-UHFFFAOYSA-N	482.566	2.487	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1	12777424	DTDLDIRRSZVWTO-LIRRHRJNSA-N	475.523	2.033	0	40	JEAB	
CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	12874721	NWVFSPPCICJDAX-MRXNPFEDSA-N	473.448	2.493	0	40	JEAB	
COC(=O)c1ccc(CN(C)C(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	12940160	TXPLDPVYDLNGDT-SFHVURJKSA-N	455.536	2.293	0	40	JEAB	
CC(C)[C@@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13151009	XIDRVGXAYPOFQA-UGKGYDQZSA-N	483.606	2.195	0	40	JEAB	
Cc1sc2ncn(CCC(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(=O)c2c1C	14857051	HTPXKASCJYNWEW-UHFFFAOYSA-N	478.571	2.137	0	40	JEAB	
O=C(CSc1nc(O)cc(=O)n1-c1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	15955459	IAROKPQUZIMSAG-CABCVRRESA-N	484.965	2.491	0	40	JEAB	biogenic
O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NC(=O)NCc1ccccc1	16044591	LDFJOWKJXYWBBO-UHFFFAOYSA-N	466.563	2.172	0	40	JEAB	
COc1cc(C(=O)NCC(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)cc(OC)c1OC	18836762	YDNZXACJXGFSIG-UHFFFAOYSA-N	479.555	2.158	0	40	JEAB	
C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(NC(=O)C2CC2)cc1	23147182	KCCKAORCSZDLSX-KRWDZBQOSA-N	470.595	2.462	0	40	JEAB	
CN(C)S(=O)(=O)N1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)CC1	25739971	GKHUXJZTHXRNTO-UHFFFAOYSA-N	465.885	2.109	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)C)cc2Cl)CC1	28208025	UXHSADSLDZOBBO-UHFFFAOYSA-N	467.975	2.327	0	40	JEAB	
CCn1c(CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	32667855	HFHMJWNWVXNVQL-HSZRJFAPSA-N	499.549	2.002	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3cccc(F)c3)C(=O)[C@H]24)no1	35290050	JFMFMEOCQHOOTO-WGRDFSBBSA-N	468.485	2.331	0	40	JEAB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(O)c(I)c1Cl	36611843	VPFLZBOTSZHUCN-NSHDSACASA-N	452.632	2.460	0	40	JEAB	
COC(=O)[C@@H](CCSC)NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1	46086944	SUYXTWYOEZIJRL-MSOLQXFVSA-N	486.034	2.402	0	40	JEAB	
COc1ccc(CCC(=O)N2CCCN(C(=O)CCn3cnc4ccccc4c3=O)CC2)cc1	71853441	RRYAGGOIOZIDMM-UHFFFAOYSA-N	462.550	2.489	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5cccs5)CC4)c3CO2)cc1	97151922	PFDGLXLZDXBYRE-SFHVURJKSA-N	453.524	2.218	0	40	JEAB	
CCOCCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(S(C)(=O)=O)ccc21	101042144	VKDNHKCQIXOJJT-MRCUWXFGSA-N	482.605	2.287	0	40	JEAB	
CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1ccc(N4CCOCC4)cc1)(C3)C2	102788286	FJAZKKXKJGKFMB-WWVRUBFXSA-N	455.555	2.480	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223530925	PWXLRZKYTJWOMA-OAHLLOKOSA-N	453.511	2.284	0	40	JEAB	
Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)NCCSc1nc(-c2ccccc2)n[nH]1	225879487	UGSPCHNLSMLTGB-UHFFFAOYSA-N	452.587	2.155	0	40	JEAB	
O=C(COc1ccc(N2C[C@@H](C(=O)NCCCn3ccnc3)CC2=O)cc1)Nc1ccccc1	408615247	NYZSBEZNUCAFMX-IBGZPJMESA-N	461.522	2.460	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)CC1	408703897	VIGKQGFORSTVFX-UHFFFAOYSA-N	453.561	2.030	0	40	JEAB	
CC(C)N(C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C)C(C)C	922322	JZQOSQZIZCEHKA-UHFFFAOYSA-N	481.644	2.241	0	40	JEAB	
NC(=O)c1c(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2	2726426	CQBFSLSLUPBTBN-UHFFFAOYSA-N	467.544	2.138	0	40	JEAB	
COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cc(OC)c(OC)c(OC)c3)=C2)cc1	9290031	ZQAFQYMKGQNDSD-UHFFFAOYSA-N	461.496	2.223	0	40	JEAB	
CCc1nnc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)s1	9377207	PZAIPWNWYJONRC-MRXNPFEDSA-N	474.564	2.400	0	40	JEAB	
C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)C(=O)NCc1ccco1	9442425	UAMUIKLHXHZVLU-AWEZNQCLSA-N	478.552	2.148	0	40	JEAB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1=O	9448577	SAXQEQLJCZXNPT-XMMPIXPASA-N	466.494	2.062	0	40	JEAB	
Cc1cc(C)c2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc(Br)cc1)CN=3)C(=O)N2	9462727	ZAQLDBCUAGMRKD-VLGSPTGOSA-N	469.364	2.495	0	40	JEAB	
Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	9818802	XGEONMJXRAPIGY-UHFFFAOYSA-N	471.608	2.031	0	40	JEAB	
Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1	9882702	PRYWDRJDTNFFPK-UHFFFAOYSA-N	464.569	2.152	0	40	JEAB	
CN1CCN(c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	10762154	KZWZTBSBXXZFCA-UHFFFAOYSA-N	464.613	2.024	0	40	JEAB	
Cc1cc(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NCC(C)C)no1	11625384	KHZOZUJUTJVMMN-UHFFFAOYSA-N	451.549	2.122	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1	12230386	NOFONUWXDJRIIM-GOSISDBHSA-N	488.591	2.207	0	40	JEAB	
Cc1ccc(CSCCNC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1	12759177	ATJDTYZLPDVOGI-FQEVSTJZSA-N	474.604	2.444	0	40	JEAB	
CC(C)Cn1cnc2c1c(=O)n(CC(=O)Oc1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1	13109742	YCZOQCZMMWJFPD-UHFFFAOYSA-N	476.489	2.398	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1	13146420	NNNVJSOKSVWJDK-IRXDYDNUSA-N	463.556	2.006	0	40	JEAB	
C[C@@H]1c2ccsc2CCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	13164499	FHVIJZGIHNKAQV-QGZVFWFLSA-N	491.635	2.362	0	40	JEAB	
C[C@@H]1Oc2c(C(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cccc2[C@H]1C	13165301	SDCBWARLNNRZDJ-HOTGVXAUSA-N	458.536	2.489	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(C)(=O)=O)cc1OC	20107565	UWIAFQFJXRZFIN-UHFFFAOYSA-N	458.540	2.280	0	40	JEAB	
N=C(O)C1CCN(C(=O)CCCC(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)CC1	20746038	OPEFEACYMJKUNZ-UHFFFAOYSA-N	453.543	2.396	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)C1=O	21760598	VIYDUIOOCGJNFH-RUZDIDTESA-N	496.589	2.218	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)Nc2cccc(C(=O)NC3CC3)c2)C(C)C)cc1	22061364	MBKPUELTXLFRKT-QFIPXVFZSA-N	487.578	2.372	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1	22275593	KXDQHTIAQCNMHQ-LIRRHRJNSA-N	485.595	2.452	0	40	JEAB	
CN(C)C(=O)CN1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)CC1	22930573	GMTREKNEFHYNDA-FQEVSTJZSA-N	463.538	2.409	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1	24866113	POELLLBYLQZXBV-UHFFFAOYSA-N	451.932	2.315	0	40	JEAB	
COc1ccc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)cc1S(=O)(=O)N1CCCC1	29074045	NCSQZCKMJMPRCP-KRWDZBQOSA-N	455.540	2.500	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)ccc1N1CCCC1=O	30750941	WBXMJVGLEKEMRE-UHFFFAOYSA-N	463.581	2.124	0	40	JEAB	
CC(C)Cc1csc2c1c1nc(-c3cccnc3)nn1c(=O)n2CC(=O)N1CCOCC1	32074093	JVWMROSPPPFPST-UHFFFAOYSA-N	452.540	2.225	0	40	JEAB	
C[C@]1(c2ccc(NC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)cc2)NC(=O)NC1=O	32824318	JMBSUALSHLEJNI-HSZRJFAPSA-N	465.535	2.420	0	40	JEAB	
CC[C@H](C)[C@@H](NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O)C(=O)Nc1nc(C)cs1	36589713	FXOTUZKHFCOPRB-HXPMCKFVSA-N	473.555	2.348	0	40	JEAB	biogenic
CCOc1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(OC)c(OC)c4)[C@@H]3C2=O)cc1	101166273	ATSXTFPLKVKEBO-PMACEKPBSA-N	453.455	2.034	0	40	JEAB	
Cc1nn(C)cc1/C=c1\sc2n(c1=O)[C@H]1c3ccccc3O[C@](C)(N=2)[C@@H]1C(=O)Nc1ccccc1	101608841	LJEIJQGNUQHADF-UFBXVXANSA-N	485.569	2.367	0	40	JEAB	
O=C(CCc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224498784	WVISWOLRBKODJN-UHFFFAOYSA-N	452.960	2.489	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1OC	225833954	AXUKBMGVQFOXCL-UHFFFAOYSA-N	474.539	2.341	0	40	JEAB	
O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cccc(N2CCCCS2(=O)=O)c1	257290753	QEEQJVROVLGUCT-UHFFFAOYSA-N	473.370	2.498	0	40	JEAB	
CN(C)CCN1CCN(C(=O)c2nc([C@H]3CCCN3Cc3ccccn3)n3ccccc23)CC1	306130639	JMCIQGCQQGUQNW-HSZRJFAPSA-N	461.614	2.386	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408946000	OPNGTRCYNGXNHK-DDYRAIOVSA-N	455.923	2.465	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)CC1	408970678	BUVNOEURCMFHSM-UHFFFAOYSA-N	488.404	2.151	0	40	JEAB	
COc1cc([C@@H](CC(=O)NCCC(=O)Nc2nccs2)c2oc(C)cc(=O)c2O)ccc1O	524730266	BTLKFXXJVNOICX-CQSZACIVSA-N	473.507	2.492	0	40	JEAB	biogenic
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1	575422676	NZSFIELWFVLSDB-HNNXBMFYSA-N	473.370	2.167	0	40	JEAB	
CC(C)(C)OC(=O)NCCCCCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1857794573	AHGIRFXHDHQVMS-MRXNPFEDSA-N	486.525	2.111	0	40	JEAB	
C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	1737551	SMROCEATAOXDCX-IFXJQAMLSA-N	466.494	2.060	0	40	JEAB	biogenic
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1	3312256	HMUJWPJPWLQKQN-UHFFFAOYSA-N	462.509	2.446	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)Nc4ccc(C(N)=O)cc4)CC3=O)cc2)CC1	9197287	ZKQDYSOSNAQNLA-SFHVURJKSA-N	484.578	2.198	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)o2)c1	9284231	AIUGOEIKHHYEJZ-GJZGRUSLSA-N	468.601	2.495	0	40	JEAB	
O=C(NCc1nnc2ccccn12)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F	9466287	GAHWTEODSILMJE-SFHVURJKSA-N	453.499	2.074	0	40	JEAB	
NC(=O)[C@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1	9516550	UUBFWDLPPTZUNJ-PZJWPPBQSA-N	493.589	2.456	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)CCCOc3ccc(C(C)(C)C)cc3)CC2)cc1C(N)=O	9584146	NOFAGJLXNZIGOS-UHFFFAOYSA-N	490.626	2.114	0	40	JEAB	
COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)N(C)C)cc1	9713902	VFBPGRWUKHVDOV-IRLDBZIGSA-N	461.584	2.185	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c1C	9884306	JDQWAKCGUAXSMG-OAQYLSRUSA-N	492.550	2.334	0	40	JEAB	
O=C(COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc2c(c1)OCCO2	9988943	MHWIDMHWJMWCHH-UHFFFAOYSA-N	470.503	2.045	0	40	JEAB	
O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	11214800	QTDMPOCWPAXNPY-QGZVFWFLSA-N	459.524	2.034	0	40	JEAB	
CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN(CC(=O)NC3CC3)CC2)cs1	12806429	MSUFRBUDSGRUAL-MDZDMXLPSA-N	453.568	2.264	0	40	JEAB	
CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c1	12985836	VSYNFEYBCVGWRY-AWEZNQCLSA-N	459.524	2.294	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)Nc1ccccc1C(=O)NC1CC1	13059448	CEIBIYVPLLFJBR-UHFFFAOYSA-N	497.932	2.222	0	40	JEAB	
COc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	13095327	FUSNOCBSEAWMDA-SFHVURJKSA-N	491.610	2.492	0	40	JEAB	
Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc3c(c2)OCO3)c1	13503696	GLPXLEGBHQYZLA-IBGZPJMESA-N	482.537	2.161	0	40	JEAB	
CC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCC(=O)N3CCCCC3)c(=O)c3sccc32)cc1	13593546	KJBAFZOAAJGRNW-UHFFFAOYSA-N	482.562	2.469	0	40	JEAB	
O=CN1CCN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1	13669871	QYLSVFRQVMBFLW-UHFFFAOYSA-N	456.351	2.489	0	40	JEAB	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	14157419	ZYTPMCOOYBDBKP-UPWIVDSGSA-N	477.590	2.279	0	40	JEAB	
CCCN(C(=O)COC(=O)COc1c(C)cccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	19011151	PDYLCADAHCVPHR-UHFFFAOYSA-N	494.548	2.149	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)cc2)CC(=O)N3)C1	19821447	LVFMVCMVQBQVOF-SWLSCSKDSA-N	473.917	2.267	0	40	JEAB	
COc1ccccc1CNC(=O)c1cnccc1C(=O)N[C@H](C)C(=O)NCc1ccccc1OC	20736282	PVZWRRMELYZLLS-QGZVFWFLSA-N	476.533	2.464	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O	20757456	GAMXDHAMYUEFIM-RJESQKRESA-N	472.545	2.394	0	40	JEAB	biogenic
CC[C@H](C(=O)OCC(=O)N(CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)c1ccccc1	21976350	BKKLNSNNTIMNDY-IBGZPJMESA-N	464.522	2.257	0	40	JEAB	
C[C@H]1CCc2ccccc2N1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	23053668	SZELTMQDLVDWNT-SFHVURJKSA-N	471.579	2.132	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(Cc3nc(C(C)C)no3)CC2)NC(=O)N[C@H]1c1ccccc1	23186087	ASBPXDFTZPPBMC-NRFANRHFSA-N	468.558	2.182	0	40	JEAB	
CCOc1ccc(NC(=O)c2cc(N3CCOCC3)ccn2)cc1S(=O)(=O)N1CCCC1	23881313	ALJJQHCDLWPDEQ-UHFFFAOYSA-N	460.556	2.354	0	40	JEAB	
COC(=O)c1ccc([C@H](c2c(N)n(CC(C)C)c(=O)[nH]c2=O)N2CCN(c3ccccc3)CC2)cc1	25778058	ROEMIQNOLRKYIG-HSZRJFAPSA-N	491.592	2.473	0	40	JEAB	
COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(Cc3ccccn3)CC1)cn2CCC(=O)O	36365991	NDBIMNJRZRCSLN-HSZRJFAPSA-N	452.511	2.463	0	40	JEAB	
COC(=O)c1sccc1NC(=O)C[C@@H](CN1CCN(c2cccc(OC)c2)CC1)C(=O)O	71284790	SDIUPWHFPHFXQY-HNNXBMFYSA-N	461.540	2.395	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223030439	UBWZEKZVOAYKME-FQEVSTJZSA-N	491.610	2.332	0	40	JEAB	
CN(CC(=O)NCc1nc(-c2cccc(Br)c2)no1)S(=O)(=O)c1ccccc1	224469635	OOFSFJUIKQDNKK-UHFFFAOYSA-N	465.329	2.436	0	40	JEAB	
Cc1cccc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C	224474943	LLDJXZIYQCZUOR-LJQANCHMSA-N	462.568	2.287	0	40	JEAB	
COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	408680348	RKOCBYFTSVGMTE-UHFFFAOYSA-N	455.483	2.136	0	40	JEAB	
COCc1nc([C@@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCOCC2)c2ccc(OC)cc2)n[nH]1	1547139093	FWZYHTGDCVQDKA-NRFANRHFSA-N	498.536	2.271	0	40	JEAB	biogenic
CC(C)[C@H](O)CCCCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)C(=O)O	1772591485	YITLPLMNDZBHRQ-BVODYPRMSA-N	492.650	2.200	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	4388435	OHCILMZKVZAIAZ-AVRDEDQJSA-N	495.573	2.046	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3)CC2)c(C)c1	8763089	YCCKTMKTEDASCF-UHFFFAOYSA-N	491.635	2.298	0	40	JEAB	
CN(Cc1nc2ccccc2s1)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O	8855722	JVKPRWYZNBJGBE-UHFFFAOYSA-N	488.591	2.217	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1OC	9034124	VVVBQRZDDPVAID-NPMXOYFQSA-N	470.478	2.197	0	40	JEAB	biogenic
O=C(NCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccc2ccccc2c1	9336504	RJBIQQSWKRBGSI-HSZRJFAPSA-N	459.502	2.080	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc2c(s1)CCC2	9470944	BICOMNYLBSABSP-UHFFFAOYSA-N	477.608	2.347	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1	9683659	FFXYGQOVFKTUJA-UHFFFAOYSA-N	491.635	2.316	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	10034898	MUFLKOXAXOUTCS-UHFFFAOYSA-N	489.506	2.410	0	40	JEAB	
O=C(Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O)Nc1ccc(F)cc1F	12414669	VEFQOQFYPOURGO-UHFFFAOYSA-N	476.237	2.326	0	40	JEAB	
O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)C1	12490791	ZYEOKVAXIVTYHC-GYVBGXKYSA-N	470.599	2.148	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cnn(-c3ccccc3)n2)c1	12562028	WBDLPJPQDGPTHS-UHFFFAOYSA-N	484.582	2.387	0	40	JEAB	
CC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1	13502843	YZXQZEWHXYDVGD-PZJWPPBQSA-N	477.558	2.211	0	40	JEAB	
COC(=O)C1CCN(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)CC1	13668700	SGIMKHGJKKUXPO-UHFFFAOYSA-N	476.551	2.311	0	40	JEAB	
COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1F)C(=O)OC	20744421	JHTSGPSOJNLFAS-YJBOKZPZSA-N	452.870	2.354	0	40	JEAB	
CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1	20803052	ISHUXSJOCIQGRZ-DEOSSOPVSA-N	477.609	2.288	0	40	JEAB	
CCOc1ccc(NC(=O)CN(C)CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)cc1OCC	21671096	MPUYUICSGMPXNE-UHFFFAOYSA-N	472.498	2.431	0	40	JEAB	
COc1ccc(CCNC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCOCC2)cc1	22249241	CBGBCFFJNOFYPZ-UHFFFAOYSA-N	468.959	2.107	0	40	JEAB	
C[C@@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)OCc1nc(N)nc(N(C)C)n1	23076092	WQOQVKSHLUQRDH-SNVBAGLBSA-N	475.600	2.062	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	25426797	FBVQYPVUKNJYTG-UHFFFAOYSA-N	465.959	2.277	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)Oc2ccccc21	38855897	XSARRFMYQNSUPE-HXUWFJFHSA-N	455.492	2.375	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCc1ccc(-n3cccn3)cc1)n2C	40105267	DWFWVRHJTWOGGE-UHFFFAOYSA-N	466.567	2.258	0	40	JEAB	
CCOC(=O)C1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2CCOC)CC1	57608449	LDSAMEOLHMEOOK-NRFANRHFSA-N	468.558	2.142	0	40	JEAB	
Cc1cccc(N2CCN(CCCCNC(=O)[C@@H](c3ccccc3)N3CCS(=O)(=O)CC3)CC2)c1	84210756	FDTGIVGWRLHNJS-AREMUKBSSA-N	498.693	2.485	0	40	JEAB	
O=C(NCc1ccccn1)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2	97133696	PERJIIOENYAHSF-UXPWSPDFSA-N	457.552	2.491	0	40	JEAB	
CC(C)(C)NC(=O)[C@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@]3(C)C=C[C@@]12O3	100431053	XJHDHLKROSRYRF-PTFFIVOFSA-N	473.614	2.070	0	40	JEAB	
COc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)c1	224063756	IVKMGZCHCVLMPV-UHFFFAOYSA-N	472.508	2.328	0	40	JEAB	
O=C(Cn1cccn1)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCc2ccccc2C1	257266765	MEKXRHDVBKPWMA-SDZTWWDVSA-N	450.514	2.146	0	40	JEAB	
COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(S(=O)(=O)c4cccnc4)C[C@@H]2CO3)c1	1772594654	DTWAFMLOIVLSKV-HXUWFJFHSA-N	494.573	2.463	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccc(F)cc3)[nH]c2=O)cc1OC	2712628	HBKALPODGZYAGL-UHFFFAOYSA-N	487.513	2.169	0	40	JEAB	
Cn1c(=O)c(C(=O)COC(=O)c2cccc(C(F)(F)F)c2)c(N)n(Cc2ccccc2)c1=O	3314035	ARFZNBSZYLHGRW-UHFFFAOYSA-N	461.396	2.236	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3F)CC2)C(=O)N1c1cccc(C(F)(F)F)c1	3346044	TZYQLWZAARKFJE-QGZVFWFLSA-N	485.459	2.483	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)N[C@@H](C)c1ccccc1	3415953	ADORDXNLXKCCNF-AOMKIAJQSA-N	476.551	2.181	0	40	JEAB	
CC(=O)N1CCC(C(=O)N[C@H]2CCN3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3C2)CC1	3840341	DFNRGLXATJSZAY-WMZOPIPTSA-N	466.460	2.380	0	40	JEAB	biogenic,in-vitro
CCOCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1	8695380	UBJVXEYKTYPDSW-UHFFFAOYSA-N	450.337	2.083	0	40	JEAB	
COCCNC(=O)[C@@H](c1ccc(C)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1	8995118	LPLCIUYDFPIIPG-HSZRJFAPSA-N	456.543	2.088	0	40	JEAB	
COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@@H]24)O3)cc(OC)c1OC	9059494	XACIRPTZHLKPIE-CJQNEGCDSA-N	494.500	2.362	0	40	JEAB	
O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)Nc1cccnc1Cl	9244927	PGPQTGLUTZTNRE-QFIPXVFZSA-N	454.870	2.358	0	40	JEAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(OC)cc1	9331235	MSUUZQLBWVXTMU-ITICKHJUSA-N	454.504	2.026	0	40	JEAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9336848	LXSDELUXEHYPTO-UHFFFAOYSA-N	462.531	2.152	0	40	JEAB	
Cc1ccc(NCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1S(=O)(=O)N(C)C	9403396	DGBSKBVLHFXVRJ-UHFFFAOYSA-N	457.556	2.094	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)N[C@H]1CCCc2ccccc21	9597048	GQBUZCVEDYROCS-NRFANRHFSA-N	476.526	2.197	0	40	JEAB	
O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)NC(=O)NCc1ccco1	9630648	KIYUZRJUESTRKF-UHFFFAOYSA-N	463.446	2.378	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1	9642041	XTCYQHUZBWWXTE-UHFFFAOYSA-N	469.918	2.427	0	40	JEAB	
Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)CC1=O	9668512	QSUBKVIPHVNLRY-HKUYNNGSSA-N	457.552	2.444	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)NCc1ccc2c(c1)OCO2	9761860	DAOUVUQTHGWVJS-UHFFFAOYSA-N	465.462	2.142	0	40	JEAB	
O=C1N[C@@]2(CCCc3sccc32)C(=O)N1CC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	9949091	AJJPKDXPSAGTDR-GAJHUEQPSA-N	487.603	2.047	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)C1	12618377	NXLNVRFCCMXUHL-MRXNPFEDSA-N	461.588	2.047	0	40	JEAB	
O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)NCc1ccccc1	12747133	LKWQEORTDINBED-UHFFFAOYSA-N	484.500	2.038	0	40	JEAB	
Cc1ccc(CSCCNC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1	12759172	ATJDTYZLPDVOGI-HXUWFJFHSA-N	474.604	2.444	0	40	JEAB	
C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc(S(N)(=O)=O)cc1	12771545	ONGQEKFULFEBAL-ZDUSSCGKSA-N	458.569	2.292	0	40	JEAB	
Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3C(=O)NC4(CCCC4)C3=O)C2=O)cc1	13004684	ZPPFPCRQSPGRNN-VBKFSLOCSA-N	456.524	2.012	0	40	JEAB	
COc1ccc(CN(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)cc1	13501966	VBOKEVPGIPWSIR-SFHVURJKSA-N	460.556	2.194	0	40	JEAB	
CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1	13944102	OABBQEHTKRHFFZ-SFHVURJKSA-N	457.552	2.262	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C	14248459	SGHIYOQCEJLGNX-MRXNPFEDSA-N	477.539	2.039	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)CC1	16187687	HYYRKTPGOCIBJB-UHFFFAOYSA-N	467.975	2.327	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)NC(=O)N[C@H]1c1ccco1	18353299	FQEUBFCHNGCGJB-SFHVURJKSA-N	459.455	2.429	0	40	JEAB	
CCNS(=O)(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC	20033241	ZNXIWZCULOVWQP-UHFFFAOYSA-N	495.623	2.098	0	40	JEAB	
NS(=O)(=O)c1ccc(OCCOC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1	27121589	KRYSITHXISWICJ-UHFFFAOYSA-N	465.487	2.269	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1Cl	30325252	NQLCBPXCQVDNQP-UHFFFAOYSA-N	487.987	2.035	0	40	JEAB	
C[C@H](Oc1ccc(-c2nnco2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	32957531	PNOCQAACZIQIFF-HNNXBMFYSA-N	458.496	2.164	0	40	JEAB	
C[C@@H](OCC(F)(F)F)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1	40093153	OALAHXATRCTVBB-SECBINFHSA-N	465.313	2.311	0	40	JEAB	
CNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4cccc(C)c4C)c(=O)c3s2)CC1	48989385	KEIZFRKOYRMOJB-UHFFFAOYSA-N	454.556	2.071	0	40	JEAB	
CCCCN(C(=O)CNc1cccc(C(=O)OC)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	62376478	LNBGEWVFYQSNMH-UHFFFAOYSA-N	479.537	2.199	0	40	JEAB	
COC(=O)c1sccc1NC(=O)C[C@@H](CN1CCN(c2ccccc2OC)CC1)C(=O)O	71280536	HDJWKKDBEHSRCF-HNNXBMFYSA-N	461.540	2.395	0	40	JEAB	
O=C(NCCCn1ccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	105051746	UYFRZSSCANIDDG-OAHLLOKOSA-N	455.378	2.253	0	40	JEAB	
COc1ccc(CN2C[C@]3(CO[C@H](C(=O)NCCN4CCOCC4)C3)c3ccccc32)cc1	107182148	HWPQIQALSBGIPV-AZGAKELHSA-N	451.567	2.191	0	40	JEAB	
COc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)n2)c1	223801178	QQNFRCWPXFFXIQ-AWEZNQCLSA-N	460.512	2.225	0	40	JEAB	
CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225180114	DGPAMCMKSYMUIX-FQEVSTJZSA-N	471.579	2.473	0	40	JEAB	
COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3OC)s2)cc1	225621434	NTAGIESWWNNLKN-UHFFFAOYSA-N	490.563	2.496	0	40	JEAB	
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)c1	408571703	CXABAGLHXBBBRN-UHFFFAOYSA-N	472.567	2.369	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc(C(=O)OC)c1	408604515	DOJLQUYUHSJRFA-UHFFFAOYSA-N	468.915	2.314	0	40	JEAB	
O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@@H]1CSC[C@@H]1O	524731154	LOAZYIJBDDVONP-QBIMZIAESA-N	455.488	2.342	0	40	JEAB	biogenic
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@](NC(=O)c2ccccc2C)(C(F)(F)F)C(=O)N3)cc1	3640600	TXURAPNVNFOFMH-OAQYLSRUSA-N	458.396	2.282	0	40	JEAB	
C[C@@H](O)[C@@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(N)=O	4091760	QPGNZIUOKRHBRD-MAODMQOUSA-N	471.554	2.052	0	40	JEAB	
O=C(OCCCNC1=NS(=O)(=O)c2ccccc21)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	8451857	HJUQDFFXJYJXLH-AWEZNQCLSA-N	461.927	2.365	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(F)c(F)c2)c1	9223930	ATOHVUZSUAUUMD-UHFFFAOYSA-N	485.490	2.035	0	40	JEAB	
Cn1c(=O)c2c(nc(N3CCCCC3)n2CC(=O)c2ccc(Br)cc2)n(C)c1=O	9311014	ANRJYDFGIRQMHW-UHFFFAOYSA-N	460.332	2.069	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl)NC(=O)NC1CCCCC1	9545934	PKBZDNTVSUCABS-UHFFFAOYSA-N	480.370	2.364	0	40	JEAB	
O=C(NCCc1ccco1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl	9583231	QMUAVBZAZQIYTG-UHFFFAOYSA-N	453.948	2.196	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1C(=O)N[C@@](C)(c3ccc4ccccc4c3)C1=O)C2=O	9882537	KOGLMKMCBDLWEA-RIVVATFZSA-N	477.521	2.139	0	40	JEAB	
O=C(C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl)OC[C@H]1CCCO1	9910576	BADVSQBZDLADKJ-OCCSQVGLSA-N	496.010	2.482	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)CC1	11411848	GRGVKELMGFTCLT-MRXNPFEDSA-N	498.573	2.347	0	40	JEAB	
COc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c2nccn2C)cc1	12547416	VGAIASGYGFYPPT-HXUWFJFHSA-N	457.556	2.071	0	40	JEAB	
CNC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)c2ccccc2O1	12770726	XBGZZXJBQSCOPM-LJQANCHMSA-N	468.535	2.322	0	40	JEAB	
CCN(C(=O)[C@H](C)Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)[C@@H]1CCS(=O)(=O)C1	12865854	IDQZCTQURWKDAS-WCQYABFASA-N	479.506	2.077	0	40	JEAB	
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1	13013422	UBWLEZJOZLGWNB-GOSISDBHSA-N	475.542	2.338	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C(=O)C2CC2)CC1	14196736	CAQGHJVPCNLYTB-UHFFFAOYSA-N	467.897	2.108	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCC(=O)N1CCC(c2ccccc2)=N1	14228351	RDUBUILNGMDISB-UHFFFAOYSA-N	484.578	2.371	0	40	JEAB	
CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC1	16043478	JBBIBMYDQGTFGQ-HNNXBMFYSA-N	483.974	2.121	0	40	JEAB	
COc1ccc(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1OC	16601216	WRCVITRJANIPBO-ZDUSSCGKSA-N	471.373	2.492	0	40	JEAB	
CCN1CCN([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2OC)CC1	19819966	IJJYSXRPRJHJSA-HXUWFJFHSA-N	461.584	2.124	0	40	JEAB	
CC(C)CCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)N2CN2CCOCC2)cc1	20791416	KNCJPWUQIYTCDU-RUZDIDTESA-N	474.602	2.170	0	40	JEAB	
COc1cn(CC(=O)Nc2ccc(C)cc2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	22698593	JLPHSXZKMYMWPW-UHFFFAOYSA-N	464.522	2.355	0	40	JEAB	
Cc1sc2nc(CN3CCN([C@@H](C(=O)N4CCOCC4)c4ccccc4)CC3)[nH]c(=O)c2c1C	22788470	QYWPRGZUVCWACH-JOCHJYFZSA-N	481.622	2.319	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccccc1C(=O)NCc1ccco1	35343845	CTIQNXCFTHYZPE-UHFFFAOYSA-N	496.589	2.296	0	40	JEAB	
Cc1csc([C@](O)(CC(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)C(F)(F)F)n1	48333495	WZLGPTIXALOFAD-DNVCBOLYSA-N	462.538	2.137	0	40	JEAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc21	102280895	QERXTGZOBIJHKL-UHFFFAOYSA-N	456.495	2.013	0	40	JEAB	
CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222875766	GSIYGNSQIHKYBE-FQEVSTJZSA-N	487.578	2.172	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223004644	VRRQPRAXNRUZGV-FQEVSTJZSA-N	471.579	2.473	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1NC(=O)c1ccccc1F	408598273	YRBUEZHGNCNHHH-UHFFFAOYSA-N	465.547	2.477	0	40	JEAB	
CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)c(C)c2)cc1	408674669	DZXUFSSDEIESNG-UHFFFAOYSA-N	475.567	2.297	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)CC1	408713762	UFLGBMSVCOGUDS-UHFFFAOYSA-N	475.567	2.131	0	40	JEAB	
COC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2C)cc1	409174825	PGWXJCFWSSKTLN-UHFFFAOYSA-N	453.524	2.191	0	40	JEAB	
CCOc1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)cc1	1450162	HBCKOTOEHKKGBX-MOSHPQCFSA-N	451.504	2.066	0	40	JEAB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C(=O)OCC)[C@@H]1c1cccs1	2234341	BMBQXCMFLGSXOJ-QKXCFHHRSA-N	488.612	2.063	0	40	JEAB	
COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c2=O)cc1OC	2712620	HZLBWVALQXCTOD-UHFFFAOYSA-N	499.505	2.081	0	40	JEAB	
Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nnc12	3401998	XNJDUERNEXFOGJ-MRXNPFEDSA-N	497.602	2.079	0	40	JEAB	
COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4Oc4ccccc4)CO[C@H]23)cc(OC)c1	4147613	YTBZNOMPPPIQNL-VNTMZGSJSA-N	484.538	2.177	0	40	JEAB	biogenic,in-vitro
Cc1occc1-c1nnc(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)n1N	8766712	REMUGCCZXZCDMZ-OAHLLOKOSA-N	453.590	2.001	0	40	JEAB	
C[C@H]1S[C@H](c2ccc(Cl)cc2)N(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1=O	8872546	KXICOXGFKLFTAA-RDTXWAMCSA-N	492.005	2.188	0	40	JEAB	
CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2ccccc2)CC1	9127574	VPDFVKZGZLDYGO-UHFFFAOYSA-N	472.611	2.031	0	40	JEAB	
O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccc(F)cc1	9743901	ORTWRQNOUVDJLC-LJQANCHMSA-N	465.522	2.331	0	40	JEAB	
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9913431	NOCWKAHDFQWIGJ-UHFFFAOYSA-N	470.551	2.063	0	40	JEAB	
C[C@@H]1CCCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C[C@@H]2CCCO2)C1	12713213	BRPYVDXPMKQHJZ-IVZHQMGZSA-N	452.515	2.244	0	40	JEAB	
COc1cc(CCNC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)ccc1OC(F)F	12991435	UJCLUDQARIAJOG-UHFFFAOYSA-N	467.494	2.474	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)C1=O	12991890	KMCIGJNRUVKMDJ-SXOMAYOGSA-N	499.527	2.495	0	40	JEAB	
CC(C)[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1cccc(F)c1	13502830	AHTXGDQMEWWTOW-OFNKIYASSA-N	491.585	2.457	0	40	JEAB	
COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccco2)cc1	13503017	INVWEGBGHZSHOR-UHFFFAOYSA-N	463.556	2.044	0	40	JEAB	
CNC(=O)c1sccc1-n1c(=O)c2ccccc2n(CC(=O)N2CCOc3ccc(C)cc32)c1=O	13688193	BNXURRPIGLJUIX-UHFFFAOYSA-N	490.541	2.308	0	40	JEAB	
Cc1nc(COc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)no1	14074312	DFLZHIUFMLUCQE-UHFFFAOYSA-N	460.487	2.243	0	40	JEAB	
COc1ccccc1Nc1nc(N)nc(CSc2nnc3n(C)c(=O)c4ccccc4n23)n1	16680836	KRJYGWFFEWTZOD-UHFFFAOYSA-N	461.511	2.393	0	40	JEAB	
Cc1nc2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2nc1C	19298388	IQPKGPVEQGWBPW-KRWDZBQOSA-N	498.561	2.452	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccc(F)cc3)CC2)N[C@H]1c1ccc(OC)cc1OC	19817910	ZHDVTCDVDIZFOZ-YADHBBJMSA-N	484.528	2.371	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	20518358	JBSPXJAOOCZBFC-NRGSMNHXSA-N	494.935	2.042	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)CC1	22780970	MYOASVCCTALVEW-UHFFFAOYSA-N	479.625	2.478	0	40	JEAB	
CCOc1ccc(NC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1	22996687	RZTVVXCBHHDOCN-UHFFFAOYSA-N	474.583	2.391	0	40	JEAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)c1ccco1	23542057	QQEWXCDSYRWVJD-RDPSFJRHSA-N	489.528	2.132	0	40	JEAB	
CCCCN(C(=O)CN1CC=C(c2ccc(O)cc2)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O	32851118	LHWGGQDGXACOBK-UHFFFAOYSA-N	455.559	2.157	0	40	JEAB	
COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)NCc3ccc4c(c3)OCO4)c2=O)c1	67694933	BPBIPJCVRSAEPJ-UHFFFAOYSA-N	479.514	2.327	0	40	JEAB	
O=C(O)COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	101482575	CPUBDOCHJQRFIF-ORIIPUBOSA-N	473.117	2.432	0	40	JEAB	
COc1cc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)c1	224346876	ZTIHOHLWCVOJJH-UHFFFAOYSA-N	468.597	2.454	0	40	JEAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)C(C)C)s3)n2)cc1	225012738	IDJCXAAGEVROMG-UHFFFAOYSA-N	452.518	2.012	0	40	JEAB	
CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cc(C3(C)CCN(C)CC3)nc(C)n2)C1	257307806	TUETXHJOCIFWKD-VWLOTQADSA-N	450.587	2.083	0	40	JEAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	260950348	VDLYMFYKIHXSFN-NFBKMPQASA-N	487.622	2.161	0	40	JEAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575426733	YZCRCONAZRTIKE-QGZVFWFLSA-N	452.554	2.032	0	40	JEAB	
Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(-n5cnnn5)c(C)c4)C3)n2)o1	1364577	OZPVPRRHYXTRBL-OAHLLOKOSA-N	455.500	2.490	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(C2=C[C@@H](c3ccc(Cl)cc3)n3nnnc3N2)cc1)C(=O)O	2631611	OYTJNWCCLBKYRN-GTNSWQLSSA-N	460.903	2.134	0	40	JEAB	
COc1ccc(OC)c(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)c1	2712451	COHAWHHSZVLRRN-UHFFFAOYSA-N	461.525	2.414	0	40	JEAB	
O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)c(F)c1F	3282847	YHMLIOYFYUXJGC-FPYGCLRLSA-N	484.452	2.320	0	40	JEAB	
O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)N[C@@H]1CCS(=O)(=O)C1	3348016	SFQOGUPRUZKCHQ-BEFAXECRSA-N	486.575	2.175	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1cccnc1Cl	3401543	OLTGRONWXGPZQY-ITKZLYELSA-N	473.338	2.448	0	40	JEAB	
C[C@@H](O)CNc1nc2ccccc2n1CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	6147852	UYEFTSINARPGEK-KZIRBZLESA-N	455.584	2.405	0	40	JEAB	
O=S(=O)(NCCCCOc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	8825627	LZFMOSAFFCWPGG-UHFFFAOYSA-N	489.015	2.498	0	40	JEAB	
COCCN(CCOC)C(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)COC	9441118	ZYEXKXBIZRWHIE-MRXNPFEDSA-N	470.567	2.417	0	40	JEAB	
CCN(C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1	9511038	LYKBAWWTRFVWMX-LJQANCHMSA-N	468.535	2.127	0	40	JEAB	
O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)NC[C@H]1CCCO1	9517967	NRHLVVVGMDUYQS-SWLSCSKDSA-N	479.559	2.056	0	40	JEAB	
Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1	9638805	OHGMCUHUBVRBKP-UHFFFAOYSA-N	487.607	2.387	0	40	JEAB	
CCn1c(=O)c(C(=O)CNc2cc(Cl)ccc2N2CCOCC2)c(N)n(Cc2ccccc2)c1=O	9729666	DPBMWNXGFFDPOI-UHFFFAOYSA-N	497.983	2.445	0	40	JEAB	
CCc1cccc(OC[C@@H](O)Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1	10385135	BIVTWSVVMHXWQM-SFHVURJKSA-N	455.559	2.181	0	40	JEAB	
CCOC(=O)C1=C(CNC2CC(C)(C)NC(C)(C)C2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2	12412579	VPKTVQFGYIXRDK-FQEVSTJZSA-N	458.559	2.485	0	40	JEAB	
O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	12852723	UKRRUJYENICAEQ-UHFFFAOYSA-N	470.389	2.032	0	40	JEAB	
CSCC[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@H](CO)C(C)C	12890361	NJKWRELJUIOCCZ-FBAVSBLXSA-N	479.668	2.406	0	40	JEAB	biogenic
CC(C)CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O)[C@H]1CCS(=O)(=O)C1	13074030	CVHZZGLMUHTHOO-YADARESESA-N	477.627	2.423	0	40	JEAB	
O=C1CC[C@@]2(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)Sc3ccccc3N12	14226423	LCKYISXRIJNQLS-NRFANRHFSA-N	461.540	2.288	0	40	JEAB	
CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccs1	15536727	UNUKEIMBERTKMS-KRWDZBQOSA-N	458.005	2.455	0	40	JEAB	
Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCCC2)c1	17026635	MAHVYENUMIWZNU-UHFFFAOYSA-N	468.583	2.393	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)C2CCCCC2)cc1	20030630	LNGDILSBVBSOMU-UHFFFAOYSA-N	479.624	2.282	0	40	JEAB	
COc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)c(=O)[nH]c2cc1OC	20080683	UKUBABZNLGMHAK-HSZRJFAPSA-N	493.543	2.056	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc2c(c1)OCCO2	20108739	BKDMKAACYBSBBY-UHFFFAOYSA-N	459.524	2.379	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cc1	20237018	ZMHIVBIMRQBTJN-UHFFFAOYSA-N	481.596	2.275	0	40	JEAB	
Cc1cc(S(=O)(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)ccc1F	20853185	YSOOPGQBYBULGA-UHFFFAOYSA-N	460.531	2.476	0	40	JEAB	
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)[C@H]2CCCN2S(C)(=O)=O)sc2c1CC[C@@H](C)C2	37201826	CMYVWAMYXLEPQN-VNHYZAJKSA-N	486.612	2.344	0	40	JEAB	
CN(C(=O)CN1C[C@H](c2ccc(Cl)cc2)[C@@H](c2csnn2)C1)[C@H]1CCS(=O)(=O)C1	57773977	YOMUWIQQKWPKIT-BBWFWOEESA-N	455.005	2.020	0	40	JEAB	
COc1cccc(CNC(=O)[C@H]2Cn3ccnc3C3(CCN(C(=O)c4ccoc4)CC3)O2)c1	96036649	MCQHFRONFBBHIR-HXUWFJFHSA-N	450.495	2.331	0	40	JEAB	
COC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1	217492096	HWHHFIBZYCHCKS-CQSZACIVSA-N	452.529	2.370	0	40	JEAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223022039	DJKIAWWCPNKNRA-GOSISDBHSA-N	471.579	2.473	0	40	JEAB	
O=C(CSCc1ccccc1F)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224490937	QETLONMESRLKRU-UHFFFAOYSA-N	468.572	2.275	0	40	JEAB	
Cc1cc(N2CCC[C@](O)(CNC(=O)C3(Cc4ccccc4F)CCN(C)CC3)C2)ncn1	257201805	AJCLDIFCRJWDHL-VWLOTQADSA-N	455.578	2.326	0	40	JEAB	
COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)C(=O)N3CCOCC3)c3ccccc32)c1	408566961	JJNCABCWKUZJBV-UHFFFAOYSA-N	451.479	2.339	0	40	JEAB	
CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)cc1	408577952	JQEMSIFELDZSQY-NRFANRHFSA-N	494.592	2.068	0	40	JEAB	
COc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NC[C@@H]4CCCO4)CC3=O)cc2)cc1	408616232	XRWMFDNQZIEDIM-VGSWGCGISA-N	467.522	2.361	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=N[C@H]1c1ccc2c(c1)OCO2	408732381	QJOAMXUDNLLPQO-LIHBCPLWSA-N	492.509	2.365	0	40	JEAB	
CCOc1cc(CNC[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN1CCOCC1	585272851	NEIUFJAUFASZJH-RUZDIDTESA-N	474.577	2.061	0	40	JEAB	
CC(C)[C@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CCCCN)CC(=O)N1	643556440	KLDVBXITHSUWQT-LJQANCHMSA-N	467.010	2.341	0	40	JEAB	
C[C@H]1CN(C(=O)CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)C[C@H](C)O1	643575122	BRCJQYCXROIVGX-OALUTQOASA-N	468.554	2.276	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1	677634	ZTFWHGJFDYRARV-JCAJYURWSA-N	482.514	2.325	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)N[C@](C)(c3cc(F)ccc3F)C1=O)CC2	8748593	WYACRRJBLKXNET-HSZRJFAPSA-N	459.449	2.334	0	40	JEAB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n1	8868236	SVBMSBVHTINLAL-HNNXBMFYSA-N	471.988	2.143	0	40	JEAB	
CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccn1	9060886	MXGDCVLDWZHFJE-UWJYYQICSA-N	476.574	2.079	0	40	JEAB	
CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCc1ccccn1	9061291	YCDNAEUXOONTGQ-NRFANRHFSA-N	490.651	2.037	0	40	JEAB	
COc1cc(C2=NO[C@@](CC(=O)O)(C(=O)Nc3cccc(Cl)c3C)C2)ccc1OCC(N)=O	9130284	DYAPVDDOPDEUSK-QFIPXVFZSA-N	475.885	2.498	0	40	JEAB	biogenic
CCCn1c(=O)n(Cc2nnc(-c3ccc(Cl)cc3)o2)c(=O)c2c1nc(C)n2CCOC	9201539	BETQGFJEMABHHB-UHFFFAOYSA-N	458.906	2.476	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cc(Cl)ccc3O)CC2)cc1	9217803	RQQZEIVQFGYFAF-UHFFFAOYSA-N	452.916	2.044	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)NCCc1ccc(OC)c(OC)c1	9761865	UIDCGGFZQUPCSO-UHFFFAOYSA-N	499.495	2.303	0	40	JEAB	
Cc1cc(N2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)nc(C(C)C)n1	9788806	OUAWTGJQRRFTDU-UHFFFAOYSA-N	486.642	2.454	0	40	JEAB	
CCc1ccc([C@@H](CNS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)N(C)C)cc1	11997798	OHFLNPIYVRGKSM-HXUWFJFHSA-N	479.624	2.205	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)C1=O	12522081	RKINTDYGYKZVTC-KNGFOPAESA-N	493.545	2.091	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2nncn2-c2ccccc2)C1=O	12542997	IRTRYIMIXAFGNF-QFIPXVFZSA-N	450.524	2.334	0	40	JEAB	
O=C(CNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	12660404	DTTZIOJYDSISDA-VXKWHMMOSA-N	492.532	2.197	0	40	JEAB	biogenic
CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)nc1	12679467	RLSSBGAPQPUQNX-UHFFFAOYSA-N	457.600	2.041	0	40	JEAB	
Cc1occc1-c1nnc(SCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)n1C	12768544	IGLZCFGDIXTJKI-UHFFFAOYSA-N	472.546	2.398	0	40	JEAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1	13013936	GZQCJLPZBVXTBP-LJQANCHMSA-N	467.613	2.005	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)nnc1-c1ccco1	14244607	HJAMSUHERZECCV-LJQANCHMSA-N	483.550	2.161	0	40	JEAB	
COc1cc(-c2noc(Cn3c(=O)[nH]c4cc5c(cc4c3=O)OCO5)n2)ccc1OC(C)C	16844364	NAUOBGUJTBRVBD-UHFFFAOYSA-N	452.423	2.313	0	40	JEAB	
COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc1	16942262	PBAPDXJWSVAPRW-UHFFFAOYSA-N	462.437	2.171	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(-c3ccccc3)nc2n(C)c1=O	17148865	QLADMQTYHAOOJQ-UHFFFAOYSA-N	477.502	2.154	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCCN3CCOCC3)cc2c1	19824951	BNMUKLJCDMPYOP-NRFANRHFSA-N	474.627	2.115	0	40	JEAB	
CCN(c1cc(OC)c(OC)cc1C(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O	22252154	KLISHYSMKGFVRR-UHFFFAOYSA-N	461.584	2.448	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(CC(=O)NCCc3ccc(OC(F)F)cc3)CC2)C1	23257919	GNZUSJVHBMJFFA-KDURUIRLSA-N	466.573	2.069	0	40	JEAB	
C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1[C@@H](C)CCC[C@@H]1C	36394613	RLBJMXHHBOVXJW-LSTDLKDCSA-N	480.583	2.332	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c1	48333151	LBFVIWDBBVMROS-CQSZACIVSA-N	478.017	2.444	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCCO)Cc1nnnn1C1CCCCC1)OCCO3	57640502	XYKSHNMMPPILOK-UHFFFAOYSA-N	454.531	2.176	0	40	JEAB	
COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN([C@]1(C)CCS(=O)(=O)C1)CO3	61966217	BJXOXQRAEWDZSQ-HXUWFJFHSA-N	455.916	2.199	0	40	JEAB	
COc1ccc(N2Cc3nn(CC(=O)NCc4cccc(Br)c4)c(=O)n3C2=O)cc1	66091615	KSWBOUOGLLEVPP-UHFFFAOYSA-N	472.299	2.121	0	40	JEAB	
COc1ccc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)cc1OC	71328394	JGIKHBNHBQCRJJ-UHFFFAOYSA-N	479.449	2.448	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O	223675922	KSSFTUJNZZAUAU-QGZVFWFLSA-N	457.552	2.083	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O	224566810	WMTNTJVUWKUUQO-OAQYLSRUSA-N	461.584	2.405	0	40	JEAB	
CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224628933	JDSQEUBWSDINFB-OAHLLOKOSA-N	477.970	2.426	0	40	JEAB	
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccccc3CN3CCOCC3)s2)cc1	224986996	YGCAQQWNRBFKED-UHFFFAOYSA-N	487.607	2.410	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(CN2CCCC2=O)cc1	225577711	OAHQRDOIJJHWIW-UHFFFAOYSA-N	473.595	2.317	0	40	JEAB	
CS(=O)(=O)N[C@H](CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)c1ccc(F)cc1	225943334	IRFSCEYTJQELFP-QGZVFWFLSA-N	463.560	2.500	0	40	JEAB	
CCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1ccc(OC)c(C)c1	226070783	RNMWSXAKIBPZBV-UHFFFAOYSA-N	483.612	2.212	0	40	JEAB	
CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC)S(C)(=O)=O	260860664	PREYWESSFSWZSY-MRXNPFEDSA-N	465.547	2.154	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(C)o1	408980632	GFRHNYVSGVLMCR-DGKKPVBHSA-N	482.514	2.163	0	40	JEAB	
COc1ccc(C(=O)N[C@H]2CO[C@@H](CN3CCN(c4cccc(C(F)(F)F)c4)CC3)[C@@H]2O)cc1	514288964	LRKHUPAJOKGOIA-FDFHNCONSA-N	479.499	2.394	0	40	JEAB	biogenic,in-vitro
O=C(CN(c1ccccc1)[C@H]1C=CS(=O)(=O)C1)CN(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1	575424003	QQHRTIDUCLWINP-SZPZYZBQSA-N	472.588	2.190	0	40	JEAB	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1NC(C)=O	575426732	YZCRCONAZRTIKE-KRWDZBQOSA-N	452.554	2.032	0	40	JEAB	
CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cn3cc(C)cn3)CCO2)C1=O	643555978	FOUZQWQGYZNWFH-VWLOTQADSA-N	454.571	2.443	0	40	JEAB	
O=C(c1cncnc1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643578442	CAWWPKDVOHRBJB-BJKOFHAPSA-N	496.608	2.040	0	40	JEAB	
CC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1COc1ccc(Br)cc1	1598316277	NVBLEXMRDOKDNJ-RDJZCZTQSA-N	454.365	2.225	0	40	JEAB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3cccc(O)c3)n2Cc2ccc(F)cc2)n(C)c1=O	1222958	OBMIZBRZUFICQW-UHFFFAOYSA-N	469.498	2.058	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CC3(C)CN(S(=O)(=O)c4ccc(C)cc4)CC(C)(C2)C3O)cc1	2271286	IBFGYDDVQODNBD-UHFFFAOYSA-N	478.636	2.386	0	40	JEAB	aggregator
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)cc1	3529277	SUJBYBGQBOWIRU-UHFFFAOYSA-N	454.504	2.222	0	40	JEAB	
CN(C(=O)COC(=O)c1cc(Br)c(Br)s1)[C@H]1CCS(=O)(=O)C1	8685471	XUMCBQXCAPVANQ-ZETCQYMHSA-N	475.180	2.075	0	40	JEAB	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)O	9144689	JPPMVSNCFXDOJX-RUQCIRRVSA-N	471.506	2.405	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccco2)C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)c(=O)[nH]c1=O	9592508	IMZZANHSDUHTPC-KRWDZBQOSA-N	479.537	2.407	0	40	JEAB	
CCCc1ccc(S(=O)(=O)N2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1	9754053	UZHPIFLKIYCORM-UHFFFAOYSA-N	450.582	2.411	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)CC1	9974573	UCCGRAQJMFQCBM-SFHVURJKSA-N	452.573	2.206	0	40	JEAB	
CC(=O)NCCOc1cccc2c1N(S(=O)(=O)c1ccc(N3CCCC3=O)cc1)CCC2	12364290	MQDRTMPMKZGGJR-UHFFFAOYSA-N	457.552	2.470	0	40	JEAB	
CN(CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1)Cc1nc2ccccc2c(=O)[nH]1	12771736	CPPPWAWXLLVVKA-UHFFFAOYSA-N	457.937	2.492	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1	12995695	XHEMCHWNBUSQRB-LLVKDONJSA-N	476.536	2.331	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)c(C)c1	13005299	IPUBVTDSGIFIHC-UHFFFAOYSA-N	469.563	2.412	0	40	JEAB	
Cn1c(SCC(=O)Nc2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)nnc1C1CC1	13128256	UKQUFFYTIBQVSE-UHFFFAOYSA-N	486.579	2.323	0	40	JEAB	
COc1cc(OC)c2cc(C(=O)NCC(=O)N3CCN(Cc4ccccc4)CC3)n(C)c2c1	13719085	RXTNKPVAPJCPME-UHFFFAOYSA-N	450.539	2.270	0	40	JEAB	
CCOc1ccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc(OC)cc5)CC4)ncnc32)cc1	15884195	DPNGKTKMGRWHQC-UHFFFAOYSA-N	495.565	2.129	0	40	JEAB	
CCN(C(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@H]1CCS(=O)(=O)C1	16074092	NTEOOEGWIGGKTI-NEPJUHHUSA-N	455.627	2.380	0	40	JEAB	
CC(C)N(C)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1	16974539	YHVBFGFSNPRNST-CYBMUJFWSA-N	460.512	2.069	0	40	JEAB	
CCN(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1	23865125	BHWYRUOEYWJTIG-NRFANRHFSA-N	455.580	2.229	0	40	JEAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(S(C)(=O)=O)cc1	24213124	GXEZXELVJHWDDJ-ZBFHGGJFSA-N	456.611	2.430	0	40	JEAB	
NC(=O)CCS(=O)(=O)CCN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1	27903779	VNZSJHVQBPHWEZ-UHFFFAOYSA-N	456.033	2.476	0	40	JEAB	
CCn1c(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)nc2cc3c(cc2c1=O)OCCO3	28555707	AIZHKPJJTTXPPL-UHFFFAOYSA-N	480.521	2.167	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6C=C45)[C@H]3C2=O)cc1	32598026	FOHYHWZBAUZCFV-DHDBBFPXSA-N	453.545	2.492	0	40	JEAB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1	33591518	CZTKCSJQDSWXPU-UHFFFAOYSA-N	475.548	2.461	0	40	JEAB	
CN1CCN(C(=O)Cc2cn(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c3ccccc23)CC1	100788799	QCJOBTAFYRUYSY-UNMCSNQZSA-N	459.594	2.196	0	40	JEAB	biogenic
CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	105287405	HNOGQQOTZAHPMK-LEYYSGQMSA-N	491.654	2.403	0	40	JEAB	
Cc1ccccc1NC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12	105543356	YZSUYGXAYDUKNI-NKMBJNLSSA-N	485.569	2.367	0	40	JEAB	
CCOC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OC)cc3)c(=O)n12	107959503	BPFRHTXENDSDQK-YGNKNYMTSA-N	450.516	2.258	0	40	JEAB	
COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCN2CCOCC2)cc1OC	222732496	IQKMMBSGLDOCBR-FQEVSTJZSA-N	469.582	2.112	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@@H](C)COc1ccccc1OC	223598006	RALRUANQTVRWMZ-INIZCTEOSA-N	450.557	2.470	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	223609421	DMAOPOLMWCUEFN-GOSISDBHSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	223989850	ACALWAUTRDZREJ-QGZVFWFLSA-N	489.594	2.217	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(Cl)cc2)cc1OC	409412540	WYXGJAWIKDQCJH-UHFFFAOYSA-N	495.985	2.276	0	40	JEAB	
Cc1nc(CN2CC[C@]3(CN(C(=O)[C@H]4[C@H]5COC[C@H]54)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1	585106450	KCGOUMGSDCESOC-FVARETIYSA-N	469.611	2.466	0	40	JEAB	
C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)CN(C)C2CCCC2)CC(=O)N1	643558482	DRPWOXFKAREELY-QGZVFWFLSA-N	479.021	2.450	0	40	JEAB	
CN1CC2(CCN(C(=O)Cc3ccccc3F)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	2037946857	HVRFOHMOSGXMJN-XZOQPEGZSA-N	484.568	2.182	0	40	JEAB	
CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c2c1C	3431431	ZNPREABGZKYWOR-GFCCVEGCSA-N	457.599	2.222	0	40	JEAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1	9513084	DFAULHLDINGZRG-HNNXBMFYSA-N	495.026	2.430	0	40	JEAB	
Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	9699413	BSBWTRHAMMVWHN-UHFFFAOYSA-N	483.529	2.057	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc(C)c1C	12530726	DFODPKSEZVMJJY-KBPBESRZSA-N	450.513	2.199	0	40	JEAB	
COc1cccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2=O)c1	12939275	UCVDAPZBILEHIZ-INIZCTEOSA-N	477.970	2.235	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC	13575356	ZXWNEDKHSDGJBB-RAVRYZJLSA-N	469.925	2.340	0	40	JEAB	
O=c1[nH]c2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2[nH]c1=O	13582136	STNBLXBAWDADBY-UHFFFAOYSA-N	476.558	2.312	0	40	JEAB	
COc1cc2c(c3oc(=O)c(CC(=O)N[C@@]4(C)CCS(=O)(=O)C4)c(C)c13)CCC(C)(C)O2	13690461	MMIZBTGGWDGAAS-QHCPKHFHSA-N	463.552	2.450	0	40	JEAB	
C[C@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1)[C@@H](c1ccccc1)N1CCOCC1	14086532	RRFKCVWRGREDBT-OFVILXPXSA-N	450.583	2.023	0	40	JEAB	
O=C(CN1CCN(C(=O)CNC(=O)C2CCCCC2)CC1)Nc1ccc(OC(F)(F)F)cc1	14095776	HNJXAPIFDLSHJD-UHFFFAOYSA-N	470.492	2.364	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COCCOc3ccc(Cl)cc3)CC2)cc1	15266003	IHHNZOCIAMESQP-HXUWFJFHSA-N	469.003	2.411	0	40	JEAB	
C[C@H]1Cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N1S(C)(=O)=O	20902333	DYPVJSHLIZWWIN-INIZCTEOSA-N	457.552	2.084	0	40	JEAB	
CCn1c(CCC(=O)NCc2nc(C)cs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	21482030	VMDXZBRARZPGML-UHFFFAOYSA-N	477.612	2.091	0	40	JEAB	
O=C(CN1CCN(CCOc2ccc(Cl)cc2)CC1)NC(=O)Nc1ccc2c(c1)OCO2	22920283	HWKMQXVFYLXTIV-UHFFFAOYSA-N	460.918	2.413	0	40	JEAB	
O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	40161390	XNXUTJYLDIGAKF-UHFFFAOYSA-N	493.390	2.460	0	40	JEAB	
CCN1CCN(C(=O)[C@@H](C)OC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)CC1	40161686	OUVHVDHGOSCFMG-QGZVFWFLSA-N	479.533	2.201	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3CO)cc2)cc1OC	72321488	VCHAEQIOCUZWRG-NTKDMRAZSA-N	480.521	2.151	0	40	JEAB	biogenic,in-vitro
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N(CCC(=O)O)C(=O)[C@H]43)[C@H]12	170612504	IPTGDWJZBSSHEZ-ONIBXVGXSA-N	486.571	2.393	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	222506472	DPPGZUINALHONN-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222615306	OKETUNXFCYLIFY-CYBMUJFWSA-N	457.474	2.033	0	40	JEAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1	224981969	PRSRCPYQSAESPZ-AWEZNQCLSA-N	452.529	2.364	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)c1	226080951	YTQLNELVRBUPAS-UHFFFAOYSA-N	495.623	2.260	0	40	JEAB	
COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)CC(C)C)cc(C(=O)OC)c1	227644917	RYZLNPRZEKLRIU-HSALFYBXSA-N	487.553	2.273	0	40	JEAB	
CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCOCC3)C2)CC1	257275036	NNRJJNZDXJEBNT-REWPJTCUSA-N	492.016	2.443	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1OC	408558960	KSNXNBBNWGHLDO-GOSISDBHSA-N	492.594	2.481	0	40	JEAB	
COC(=O)c1c(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)sc2c1CCN(C)C2	408605842	KDFLYVKNJYKPPI-UHFFFAOYSA-N	479.580	2.130	0	40	JEAB	
CCOCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C(C)C)NC(=O)C1	643559256	SLTJSWMVIKCAFG-SFHVURJKSA-N	453.967	2.248	0	40	JEAB	
CC[C@@H](C(=O)NC[C@H]1CCCO1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(Cl)cc1	6631858	GSDMVAFVTCAEGC-KGLIPLIRSA-N	465.963	2.198	0	40	JEAB	
COc1ccccc1-n1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1N1CCCCC1	8726107	KRSSCLSPLUIIOI-UHFFFAOYSA-N	494.625	2.497	0	40	JEAB	
Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1	9095821	UWYQGGBRMYQXBQ-UHFFFAOYSA-N	467.960	2.426	0	40	JEAB	
COc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc12	9128921	LSUVTPFQCDKQPZ-UHFFFAOYSA-N	450.543	2.250	0	40	JEAB	
C[C@@H](OC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc(Cl)cn1	9317476	DYUNCWFWGGPFCL-OAHLLOKOSA-N	481.958	2.259	0	40	JEAB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3S(=O)(=O)CC)c2C(N)=O)C1	9707701	VHRZCMKPCUTHQN-UHFFFAOYSA-N	465.553	2.408	0	40	JEAB	
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	10701362	UHEUEVYHRJIMHG-QGZVFWFLSA-N	480.521	2.256	0	40	JEAB	
Cc1cc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)ccc1N1CCCC1=O	11747741	ALLOKWRNQKUIBN-FQEVSTJZSA-N	483.546	2.160	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)C1=O	12536820	NROVPEWIQRGRLF-QHCPKHFHSA-N	455.946	2.351	0	40	JEAB	
CCOC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1	12811632	DITHJSJHJOBFRX-UHFFFAOYSA-N	477.505	2.407	0	40	JEAB	
NC(=O)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)c1ccccc1	12876162	WVPRHYRLBYJIHW-CJNGLKHVSA-N	486.413	2.254	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)NCc1cccs1	13063164	MGTMHNOBVHAGNO-MUBLQREKSA-N	457.961	2.139	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCC(N)=O)N[C@]23C(=O)Nc2c(Cl)cccc23)c1	13592225	KHEDQPSCRMUUPP-CXTQHWIGSA-N	472.929	2.387	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(C(=O)OC)c1	14202383	QIZKEZSBFUHOHB-UHFFFAOYSA-N	466.494	2.178	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2ccc(Br)cc2)cc1	14231210	ZUNMYCCTTRPQSC-UHFFFAOYSA-N	454.346	2.344	0	40	JEAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@@H]1CCCO1)[C@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccc(F)cc21	15972553	VQDDDVAUCSOBHN-UQBRPQJYSA-N	488.519	2.449	0	40	JEAB	
Cc1c(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)oc2cc(O)cc(O)c12	20647323	NJVHGQSBWIANHJ-UHFFFAOYSA-N	452.463	2.128	0	40	JEAB	
O=C(CCc1nnc(-c2ccccc2)o1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	21931454	OMOSSJBHKKGMAD-UHFFFAOYSA-N	456.524	2.007	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(CCNC(=O)C(=O)Nc2ccccc2Br)cc1	22228897	DHOMAHIHECAITM-UHFFFAOYSA-N	468.373	2.433	0	40	JEAB	
Cc1cccc(N(Cc2ccccc2)C(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)c1	23249103	HFKJZKOHBMQLTJ-UHFFFAOYSA-N	450.583	2.005	0	40	JEAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)Nc1ccc3c(c1)OCCCO3)C2=O	23539231	XNQVGTNNBMOZHU-MYYSRTQBSA-N	473.526	2.466	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)cc1	23873345	MGWNBJJKGRVPDZ-VWLOTQADSA-N	482.606	2.215	0	40	JEAB	
COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)NC(C)C)c3)CC2)c1	24664610	YWWNCUNAHSZVGZ-UHFFFAOYSA-N	461.584	2.349	0	40	JEAB	
CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)NCc4ccc(Cl)cc4)c(=O)c3s2)C1	33141259	JFRXBMVNQMKIGA-OAHLLOKOSA-N	489.001	2.175	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N(C)Cc1ccc(OC)c(OC)c1)c1ccc2c(c1)OCCO2	38754196	XBAHJQKTMCYSDL-UHFFFAOYSA-N	464.540	2.290	0	40	JEAB	
C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1	49590147	LKYCAYBSWBDCNA-YLJYHZDGSA-N	457.556	2.069	0	40	JEAB	
COc1ccc(-c2noc(CN(C)S(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)n2)cc1	223470034	IWYCCXIQXHDXNU-UHFFFAOYSA-N	466.545	2.402	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223674826	ZOASVHHENMUCGI-GOSISDBHSA-N	471.579	2.473	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223824788	CEWJFEMOLRQVMH-INIZCTEOSA-N	482.553	2.131	0	40	JEAB	
CC[C@@H](NC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	224222932	IUCGIHMQLVILCI-HXUWFJFHSA-N	452.598	2.428	0	40	JEAB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c1	224809711	FVAGEUWBDYYAPK-LLVKDONJSA-N	470.450	2.331	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc(Br)cc1	225243834	QIBKCNMGJHZNID-OAHLLOKOSA-N	455.330	2.171	0	40	JEAB	
Cc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@@H](C)C(=O)NC(C)C	225486668	CTTAFWVQSRRRQM-KRWDZBQOSA-N	457.552	2.081	0	40	JEAB	
Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)c1	408614789	ICFKMWDMIZSTJH-IBGZPJMESA-N	450.539	2.049	0	40	JEAB	
CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NC[C@@H](C)O)CC2=O)cc1	408616344	XUWURUCRJZFRCX-MJGOQNOKSA-N	453.539	2.425	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2)ncn1	1794616	FWAJVOXAGLDTAL-UHFFFAOYSA-N	481.490	2.192	0	40	JEAB	
O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccc(Cl)cc1	2079631	ODIRITUPPJGUQI-UHFFFAOYSA-N	467.703	2.375	0	40	JEAB	
O=C(OCC(=O)N1CC(O)=Nc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	2659057	UAPZYLBWMOQGPU-UHFFFAOYSA-N	493.925	2.153	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3c(F)cccc3Cl)CC2)cc1	3381885	BZXBUUGFCWFOGI-UHFFFAOYSA-N	468.934	2.406	0	40	JEAB	
O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1	8687804	PZDXKKQRYPOGNM-UHFFFAOYSA-N	486.377	2.164	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NC(=O)c1ccc(OC(F)F)cc1	8693819	NRPZRXWRAHDJBB-UHFFFAOYSA-N	496.488	2.189	0	40	JEAB	aggregator
COCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1	8995051	JALQZVWMCGEFHK-JOCHJYFZSA-N	476.961	2.433	0	40	JEAB	
CC(C)CN(C(=O)CCC(=O)N1CCc2ccccc21)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	9125382	DFTPJJBHVCMOIK-UHFFFAOYSA-N	455.559	2.133	0	40	JEAB	
Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2ccccc23)cc1	9152450	UBKYBQPVDVPOCY-UHFFFAOYSA-N	450.524	2.120	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccc(C)s2)NC(=O)N[C@@H]1c1ccccc1	9493378	PTUHBYXAAIBMHN-LJQANCHMSA-N	457.508	2.201	0	40	JEAB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9632057	PVUJIZDNSPZANQ-UHFFFAOYSA-N	488.595	2.495	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(C[C@@H]3CCCO3)c(=O)c2[C@@]12C(=O)N(CC(C)C)c1ccccc12	9742896	RRDQFYUVLAQLSG-CBZJRKILSA-N	493.560	2.360	0	40	JEAB	
O=C1CCCN1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1	9867081	WHWLSTOJZMHPAG-UHFFFAOYSA-N	450.542	2.152	0	40	JEAB	
COc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1	9972693	FCXKSJNLQNIBQS-UHFFFAOYSA-N	459.842	2.124	0	40	JEAB	
CCc1ccc(OC[C@@H](O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)cc1	12604158	ZSGUARLXLXBEMJ-NRFANRHFSA-N	478.549	2.057	0	40	JEAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(NCc3ccco3)s2)C1=O	12617264	SFPJRNYPQPPTSI-IBGZPJMESA-N	458.525	2.334	0	40	JEAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1	12687117	DMWHSNNEHKLRCK-UHFFFAOYSA-N	470.551	2.310	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)C(C)C)cc1	12779939	CAZVDJYWYZBGDT-IERDGZPVSA-N	473.551	2.215	0	40	JEAB	
CCc1cccc(N2C[C@@H](C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2=O)c1	12864406	AIYJTEYIDFAENB-SFHVURJKSA-N	457.552	2.262	0	40	JEAB	
CC[C@@H](CO)n1c(SCn2nnc3ccccc3c2=O)nc2cc(OC)c(OC)cc2c1=O	13130009	NYHSURNHDXZPSR-ZDUSSCGKSA-N	469.523	2.212	0	40	JEAB	
COCCNC(=O)[C@@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508631	CZCSFHKGPWVWHA-IIBYNOLFSA-N	457.556	2.004	0	40	JEAB	
C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	14069814	KOZWGEWWISZXHH-ZBFHGGJFSA-N	461.569	2.108	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@H]1c1ccccc1	14227712	WGLMZOIYVZHXFF-XOBRGWDASA-N	477.473	2.086	0	40	JEAB	
COc1ccc(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	20049349	OGCWAPSFRGQDEU-UHFFFAOYSA-N	482.580	2.464	0	40	JEAB	
CCOC(=O)CCCCC(C(=O)OCC)(C(=O)OCC)C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O	22058831	BWSXNIQAJBGNNV-MRXNPFEDSA-N	489.521	2.476	0	40	JEAB	in-vitro
CCOC(=O)C1=C(CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@@H]1c1ccccc1	22063277	NKTHJFLVSHWDLJ-QVKFZJNVSA-N	472.567	2.198	0	40	JEAB	
CC(C)CCN(C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	23079957	GCRBLNBROWISAH-OSPHWJPCSA-N	485.610	2.000	0	40	JEAB	
O=C(NCC1(N2CCOCC2)CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	23718571	ZFWDMNKGOAYCQI-GOSISDBHSA-N	455.646	2.300	0	40	JEAB	
CCc1sc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1C	24745980	OBYYPIAPEPYKMR-UHFFFAOYSA-N	451.570	2.478	0	40	JEAB	
COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@H]2CO)ccc1O	43704779	BMLIIPOXVWESJG-BEHJKJNDSA-N	482.441	2.405	0	40	JEAB	endogenous,in-man
CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1)S(C)(=O)=O	44946491	REBKCCRIVFWVJX-UHFFFAOYSA-N	475.552	2.316	0	40	JEAB	
COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2sccc21	67673604	SGQZDQPNEOIREG-UHFFFAOYSA-N	493.497	2.427	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223615993	OGTDNIPVWDZCCD-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1	223891146	WAJTXAYCSSDHBD-HUUCEWRRSA-N	454.570	2.131	0	40	JEAB	
C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	224313685	YAIBGGQDXPHWGH-HNNXBMFYSA-N	481.521	2.192	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1	408600984	DEVGGARADBXFLQ-UHFFFAOYSA-N	482.002	2.301	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)CC1	408636101	SEEGFJVMFLXUEK-INIZCTEOSA-N	488.006	2.440	0	40	JEAB	
CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1	408991574	QMYAOYQVSKJAMV-MRXNPFEDSA-N	458.321	2.317	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1cccc(OC)c1	3770552	YHSCFYAOVRSLKT-LCPUNJGISA-N	475.526	2.129	0	40	JEAB	
CNC(=O)NC(=O)[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1	8694082	YDEAHYXDXBZUEG-IBGZPJMESA-N	459.524	2.215	0	40	JEAB	
CCOc1ccccc1N1C(=O)NC(=O)/C(=C(\NCCCN2CCOCC2)Nc2ccccc2)C1=O	8777863	XZAIHATWILVUCI-FCQUAONHSA-N	493.564	2.304	0	40	JEAB	
COc1ccccc1CNC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1	9049363	RXYZVCVLNFFSQN-UHFFFAOYSA-N	473.595	2.213	0	40	JEAB	
COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)cc1OC	9384020	UBFSZQOKJYVWIG-UHFFFAOYSA-N	474.495	2.027	0	40	JEAB	
Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)CCSc3ccccc3)CC2)c1C(=O)O	9550301	OWLZYVINXAGOQY-UHFFFAOYSA-N	498.604	2.468	0	40	JEAB	
Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1	9596732	SQYGFLBXCPXSMF-UHFFFAOYSA-N	453.524	2.290	0	40	JEAB	
Cc1cc(C)n2nc(SCC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)nc2n1	9866465	WUHSDIMEGKPQDY-UHFFFAOYSA-N	487.545	2.360	0	40	JEAB	
CCCN(C(=O)[C@H](NC(=O)c1ccccc1)C(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9955469	AVMBXGNIDOHBPN-HXUWFJFHSA-N	477.565	2.365	0	40	JEAB	
CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(C(=O)OC)Nc3nnnn32)ccc1O	10232317	KAVMJHCIXLEUIU-LJQANCHMSA-N	451.439	2.111	0	40	JEAB	
O=C(CNS(=O)(=O)/C=C/c1ccccc1)OCc1cc(=O)n2cc(Br)ccc2n1	12541490	NSDJXZQNOZSGQY-CMDGGOBGSA-N	478.324	2.091	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1	12632678	XZQHXLDAEGXMCP-INIZCTEOSA-N	477.587	2.499	0	40	JEAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O	13164807	FKTNKHZCUHPEMU-LJQANCHMSA-N	471.271	2.121	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(C)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	13508936	BWSJEAYBNJJVKK-RDPSFJRHSA-N	465.554	2.251	0	40	JEAB	
O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1	14070048	WNKLNOJEZIDNTK-UHFFFAOYSA-N	465.576	2.255	0	40	JEAB	
C[C@@H]1C(=O)C[C@H](c2ccco2)N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc5c(c4)OCO5)[C@H]4C=C[C@@]3(O4)[C@@H]12	15894166	LSRIMIMKYMVJJN-OMDRVRHCSA-N	462.458	2.448	0	40	JEAB	biogenic
COc1cc2ncn(CC(=O)N[C@@H](C)C(=O)Nc3nc4ccc(C)cc4s3)c(=O)c2cc1OC	20739401	XIEZMEKPGJYIEW-ZDUSSCGKSA-N	481.534	2.475	0	40	JEAB	
Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)N(c4ccccc4)[C@H]4CCS(=O)(=O)C4)cnc32)c1	22880307	SQQNCKVTPFKPEZ-FQEVSTJZSA-N	491.573	2.419	0	40	JEAB	
Cc1nc(CN2CCN(S(=O)(=O)c3cc(S(C)(=O)=O)ccc3Cl)CC2)cs1	23148855	SDXRUBDDCNYWFQ-UHFFFAOYSA-N	450.007	2.015	0	40	JEAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CSc1ncc(-c2ccccc2)n1C1CC1	25149223	WLUBTASFYJDPEK-KRWDZBQOSA-N	476.624	2.129	0	40	JEAB	
Cc1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2CS[C@@H](Cc3ccc(F)cc3)C(=O)N2)cc1	25604891	QKLYJKZORKQDMC-VABKMULXSA-N	471.598	2.467	0	40	JEAB	
CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(F)c4)c(=O)n2C3)CC1	35415762	KULYYZCFARUJPC-ZWKOTPCHSA-N	488.585	2.218	0	40	JEAB	biogenic,in-vitro
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N([C@@H](C)C(=O)O)C(=O)[C@@H]23)cc1	169678318	SVYMQMPCUJNMDW-WQTLDVMASA-N	486.571	2.391	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222818050	LMRQXOOTXCWWSE-OAHLLOKOSA-N	467.975	2.132	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	224030162	HDHQKYBUNVXOEC-INIZCTEOSA-N	465.547	2.154	0	40	JEAB	
O=C(COc1ccc2c(c1)CCCC2)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224494301	YMFZGSQKJSLURJ-UHFFFAOYSA-N	474.579	2.160	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	225224592	CPCVYZCGQPWZQR-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C	226066385	NKZSEKGMRYSNEC-UHFFFAOYSA-N	490.003	2.167	0	40	JEAB	
CO[C@H]1CN(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC[C@@]12CCCO2	257325973	WVFMYDXNANQXKX-UNMCSNQZSA-N	451.589	2.070	0	40	JEAB	
CN(CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)S(C)(=O)=O	260722599	QJDQSGMOQHHMKU-GMAHTHKFSA-N	491.585	2.082	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	408702560	BTAFKZBPLQRPJX-UHFFFAOYSA-N	494.522	2.404	0	40	JEAB	
Cc1cnc(CNC(=O)[C@@H]2C[C@]3(CO2)CN(Cc2cccc(C(F)(F)F)c2)CCO3)nc1	2056226510	SPPGYIKKIRUOQM-GHTZIAJQSA-N	450.461	2.480	0	40	JEAB	
COc1ccc(-n2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)c(OC)c1	2291564	CACLENIHHLLXQB-UHFFFAOYSA-N	476.537	2.235	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3ccccc3N3CCCC3)CC2)cc1	8725899	KLBVTXOENKTKKI-UHFFFAOYSA-N	498.649	2.454	0	40	JEAB	
CCn1cc(C(=O)NCCC(=O)Nc2ccc3c(c2)OCO3)c(=O)c2cc3c(cc21)OCO3	9059498	DKEXMJTWTMSQBR-UHFFFAOYSA-N	451.435	2.237	0	40	JEAB	
CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC[C@H]3COc4ccccc4O3)nc(C(C)C)nc21	9349354	PEHUNEYDFYWPME-HNNXBMFYSA-N	499.593	2.072	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CNC(=O)c2ccc(C)s2)NC(=O)N[C@H]1c1ccccc1	9493379	PTUHBYXAAIBMHN-IBGZPJMESA-N	457.508	2.201	0	40	JEAB	
Cc1ccc(-n2nnnc2SCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1	9792485	ZNLZHVFPVWJKMB-UHFFFAOYSA-N	498.634	2.085	0	40	JEAB	
CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(C(=O)OC)Nc3nnnn32)ccc1O	10232258	FXYUJVNTKUNGTE-SFHVURJKSA-N	466.410	2.011	0	40	JEAB	
Cc1ccc(-n2ncc3c(=O)n(NC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)cnc32)cc1	10251672	WYQDPAGKNOPVIJ-UHFFFAOYSA-N	478.534	2.059	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	12972251	GCTYMSIHOKEUSA-UHFFFAOYSA-N	451.932	2.327	0	40	JEAB	
O=C(CSc1ncnc2sccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	14244618	XYVUZSHNIBZPLC-QGZVFWFLSA-N	456.549	2.294	0	40	JEAB	
CCCCN(C(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1c(N)n(CCCC)c(=O)[nH]c1=O	15934800	QUYGSOUXGGPONM-UHFFFAOYSA-N	468.558	2.311	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCN(C)CC3)c12	16993140	FXQPRHYKAZPYPM-HNNXBMFYSA-N	459.597	2.215	0	40	JEAB	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1cccc2ccccc12	19821067	WWCIWTWCOAOLIF-SANMLTNESA-N	499.615	2.313	0	40	JEAB	
O=C(NCCNC(=O)c1cc2ccccc2[nH]1)C(=O)N1CCN(c2cccc(Cl)c2)CC1	20736007	VHKJJYLBMQJOSF-UHFFFAOYSA-N	453.930	2.016	0	40	JEAB	
CCCCOC(=O)c1ccc(NC(=O)C[C@H]2N=C(NC(=N)Nc3ccccc3)NC2=O)cc1	20799007	SPKLDRZITGIDHO-GOSISDBHSA-N	450.499	2.463	0	40	JEAB	
O=C1C(=O)N(C2CCCC2)C(=O)N1CN1CCN(Cc2ccc(Br)s2)CC1	22921528	HSWGOUIBJVCRTJ-UHFFFAOYSA-N	455.378	2.319	0	40	JEAB	
CCOC(=O)C1=C(CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)NC(=O)N[C@@H]1CC	32764663	GVCRKEFIDNXTOT-OXQOHEQNSA-N	456.543	2.175	0	40	JEAB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O	32885521	PBEGVSKFWJODRT-OAHLLOKOSA-N	470.551	2.058	0	40	JEAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)c1cc(S(=O)(=O)Nc3ccccc3F)c[nH]1)C2=O	32933161	YMGOPIRBCDUFIN-UHFFFAOYSA-N	463.491	2.100	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1	35307459	KPTIZSBIIGUPRB-UHFFFAOYSA-N	471.004	2.155	0	40	JEAB	
C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	53517441	MFNPAVCNRYNRBZ-MRXNPFEDSA-N	479.562	2.343	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	222962284	GQOVNECCHNBMET-OAHLLOKOSA-N	453.511	2.284	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223520562	NSKUQGCEEFZSRJ-SFHVURJKSA-N	461.584	2.323	0	40	JEAB	
CN1CCC(N(C)CC(=O)N2CCC[C@@H]2c2ccnc3c(C(=O)NC4CCCC4)cnn23)CC1	257209839	BSCDNZQFFRFAAK-OAQYLSRUSA-N	467.618	2.091	0	40	JEAB	
CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1	260853906	BWMQUWNDRREGMD-QGZVFWFLSA-N	477.583	2.023	0	40	JEAB	
COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2cccnc2)S(C)(=O)=O)cc1	408618024	IVLYFBAZXDTVMU-UHFFFAOYSA-N	468.535	2.425	0	40	JEAB	
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)CC1=O	408650590	BRLVSRSPXRKMAX-ZDUSSCGKSA-N	479.411	2.389	0	40	JEAB	
COc1cc(C(=O)NCc2c3c(c(OC)c4c2OCO4)C(=O)N(C)CC3)cc2c1OCCCO2	604405924	TZWWYTLQLHGHFQ-UHFFFAOYSA-N	470.478	2.152	0	40	JEAB	biogenic
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1ccccc1)C2	1549167656	QVUUTZPDQCPXSD-QHCPKHFHSA-N	460.578	2.303	0	40	JEAB	
COc1cccc(N2CCN(C(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)cc3)CC2)c1	2959121	ARJKQSJLQNXCBI-NHCUHLMSSA-N	486.619	2.338	0	40	JEAB	
COc1cc(C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)o2)cc(OC)c1OC	4035757	YGGITJCOURUFPG-UHFFFAOYSA-N	472.523	2.434	0	40	JEAB	
CC[C@H](C(=O)NC1CCCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	6550663	YSKZYFJXAVUQMY-RBBKRZOGSA-N	495.642	2.209	0	40	JEAB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1	9349029	PVYPIUBAIJSSQF-QHCPKHFHSA-N	470.551	2.166	0	40	JEAB	
CCn1c(CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2cc(S(N)(=O)=O)ccc21	9466590	SMJGPZRBUCQUET-UHFFFAOYSA-N	482.566	2.073	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1	9508735	DSPCRZRKFAFEGN-UHFFFAOYSA-N	473.551	2.359	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(=O)N1CCOCC1	9625988	TXFLQRWURUMDME-UHFFFAOYSA-N	473.595	2.295	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1	9764197	VRBJYOILWYPUQC-QFIPXVFZSA-N	491.997	2.341	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc(C)c2)NC(=O)N[C@@H]1c1ccccc1	10552939	AOKQJPFSYCDRMF-OAQYLSRUSA-N	451.479	2.139	0	40	JEAB	
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1cccc(NC(C)=O)c1	11906661	ZMOURFKQBXJKJO-UHFFFAOYSA-N	453.542	2.384	0	40	JEAB	
O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	12563687	MVDXZLJGZZURRC-FQEVSTJZSA-N	488.562	2.162	0	40	JEAB	
CSCC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccc(NC(C)=O)cc1	12854354	ZKMDKYDGZPEWLF-LJQANCHMSA-N	493.607	2.133	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1C(N)=O	12871884	HXZQNKXRDBMWOA-UHFFFAOYSA-N	474.461	2.062	0	40	JEAB	
COc1cccc(C(=O)N2CCC(NC(=O)[C@@H](Cc3ccc(OC)c(OC)c3)NC(C)=O)CC2)c1	13085402	KJWBSSYWYUDHLQ-JOCHJYFZSA-N	483.565	2.181	0	40	JEAB	
O=C(N[C@@H](CN1CCOCC1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	13165105	TVFFMRGQNGETIY-REWPJTCUSA-N	475.586	2.416	0	40	JEAB	
NC(=O)C1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13734886	IHZYSLFWTBIVKM-UHFFFAOYSA-N	459.480	2.240	0	40	JEAB	
O=C(c1ccncc1)N1CCN(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)CC1	14135721	IBLMEOLRKDGARJ-HHHXNRCGSA-N	469.545	2.487	0	40	JEAB	
Cc1nc2nc(N)nn2c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1	14198658	JTTJRZRANKHQPR-UHFFFAOYSA-N	465.436	2.252	0	40	JEAB	
COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1	15864539	UPLCYXCDTFORMT-UHFFFAOYSA-N	490.534	2.429	0	40	JEAB	
Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1Cl	19820853	IKNKAAGQONWRNM-QHCPKHFHSA-N	498.027	2.122	0	40	JEAB	
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2ccc(Cl)cc21	20456685	QJLCGKSTWWMKGD-LJQANCHMSA-N	499.998	2.290	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2C1=O)NCc1cc(=O)n2nc(-c3ccccc3Cl)sc2n1	21884346	HBEKOOXRDMVYOD-UHFFFAOYSA-N	479.905	2.384	0	40	JEAB	
CCn1cc(C(=O)OCCOc2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c2ccc(C)nc21	25067082	DODRMACPZMYZCV-UHFFFAOYSA-N	459.524	2.211	0	40	JEAB	
CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2ccccc21	27107446	XSRKISWCYPNKBA-UHFFFAOYSA-N	480.949	2.149	0	40	JEAB	
COC(=O)c1cc(-c2csc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc(F)cc3)n2)c[nH]1	30987474	NVACIHGDXMEVIU-JTQLQIEISA-N	452.489	2.369	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(NC(=O)c2ccccn2)cc1	32932527	GOYYKBNVTFCCRB-UHFFFAOYSA-N	480.546	2.285	0	40	JEAB	
Cc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC(C)(C)C)N(c3ccccc3)C(=O)[C@H]24)no1	35290001	DKBNWCIOIARKGE-WGRDFSBBSA-N	450.495	2.191	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(CN2CCC[C@@H](C(N)=O)C2)cc1	68832112	GAFIQWCSINDZFC-LJQANCHMSA-N	487.626	2.149	0	40	JEAB	
COc1ccc(CNC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c(OC)c1OC	223220580	OZQXADQWYXABTC-AWEZNQCLSA-N	452.529	2.192	0	40	JEAB	
CN(CC(=O)N(Cc1ccccc1)[C@@H](C(=O)NCc1ccncc1)c1ccccc1)S(C)(=O)=O	223331694	SUYYMXOVDWAPMG-XMMPIXPASA-N	480.590	2.359	0	40	JEAB	
COc1ccc([C@@H]2CN(C(=O)c3ccccc3OCCN3CCOCC3)CCN2C(C)=O)cc1	257254280	KCLIZDWGSNZVAX-DEOSSOPVSA-N	467.566	2.452	0	40	JEAB	
COc1cc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCOCC3)C2)ccn1	585285731	MIJVROFNDUVKRD-DEOSSOPVSA-N	489.956	2.283	0	40	JEAB	
CN1CC2(CCN(C(=O)Cc3ccc(F)cc3)CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC1=O	2037946901	WNGZHYCLIZVLOA-XZOQPEGZSA-N	484.568	2.182	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c2c(=O)n(C)c(=O)n3C)cc1	930500	NMVCNWSTDXVCJY-UHFFFAOYSA-N	493.545	2.250	0	40	JEAB	
NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	4016467	GMYNNEZXCQSROD-DHIUTWEWSA-N	461.518	2.443	0	40	JEAB	
CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)c5ccc6c(c5)OCO6)CO[C@H]34)n2)cc1	5397914	KGJSNXCAXNQXRN-UWXQAFAOSA-N	489.532	2.315	0	40	JEAB	biogenic,in-vitro
CCC[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C1CCCC1	6501521	NDKDVQVOGIRVHE-RBUKOAKNSA-N	458.563	2.477	0	40	JEAB	
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O	9463890	UQLJDTKWLRJVBY-QHCPKHFHSA-N	453.451	2.068	0	40	JEAB	
COc1ccc(N2C[C@@H](O)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1	9518998	WZYLZPDSPSENJB-MRXNPFEDSA-N	467.913	2.120	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	9986555	ZLCMPORBNLATRL-YADHBBJMSA-N	469.513	2.091	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)OC)n2[C@H](C)COC)c1	11478603	AFJLQHHAENYUDE-CQSZACIVSA-N	456.590	2.448	0	40	JEAB	
O=C(NCc1nnc2ccccn12)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	12622050	GSVVLNRSYFYLTJ-UHFFFAOYSA-N	467.473	2.465	0	40	JEAB	
CCN(C(=O)COC(=O)c1ccccc1NC(=O)c1ccsc1)[C@H]1CCS(=O)(=O)C1	12717676	GRPDHTJMWRJELQ-HNNXBMFYSA-N	450.538	2.193	0	40	JEAB	
O=C(O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	12797061	BDBRVQCRJGKSBO-GHTZIAJQSA-N	487.509	2.214	0	40	JEAB	
Cc1ccc(N[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	12810513	DGNMWKYNOSRCNG-OAQYLSRUSA-N	486.638	2.161	0	40	JEAB	
COc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc(OC)c1	12897458	GLGDSYXVVNBOGI-UMCMBGNQSA-N	450.447	2.358	0	40	JEAB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)C1=O	12991883	KMCIGJNRUVKMDJ-SVBPBHIXSA-N	499.527	2.495	0	40	JEAB	
CC(C)(C)C(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1	13128163	OWZVCJNLGVJHKU-DEOSSOPVSA-N	475.509	2.297	0	40	JEAB	
O=C(N[C@@H](CN1CCOCC1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	13165104	TVFFMRGQNGETIY-OFNKIYASSA-N	475.586	2.416	0	40	JEAB	
CCC[C@H](C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(F)cc1	13503077	IQNCKRUHUUESRM-TZIWHRDSSA-N	483.606	2.339	0	40	JEAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC)cc1	13765618	WBAUBJFSFHCTSA-ZPBCLNFZSA-N	470.572	2.495	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)ccc1C	14157272	BRSXKDSDBLNWEK-HNNXBMFYSA-N	486.550	2.446	0	40	JEAB	
O=C([C@@H]1CN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)c2ccccc2O1)N1CCOCC1	14242374	FLCLLOFZEQQJKO-FQEVSTJZSA-N	471.897	2.291	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c1	16035309	HTLSLROSMYRLPU-UHFFFAOYSA-N	463.899	2.227	0	40	JEAB	
CCN(C(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@@H]1CCS(=O)(=O)C1	16074090	NTEOOEGWIGGKTI-VXGBXAGGSA-N	455.627	2.380	0	40	JEAB	
CCOC(=O)Cc1csc(SCC(=O)NN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)n1	19315593	VULRTEDBISKCPU-FQEVSTJZSA-N	462.553	2.229	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1	19868535	WJLMTSDPPAUTHO-UHFFFAOYSA-N	477.558	2.382	0	40	JEAB	
Cc1cc(CN2CCN(CC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)CC2)no1	22799553	WXLZIJDMUMOQCX-UHFFFAOYSA-N	475.615	2.222	0	40	JEAB	
O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	24831606	XRWBINQKXHRGSF-LTDXDOBXSA-N	458.518	2.455	0	40	JEAB	
O=c1[nH]c(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)nc2sc3c(c12)CCC3	25244015	YVVMCULYGDXKRV-UHFFFAOYSA-N	464.594	2.182	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)N[C@H](C)C1CC1	27183777	XYUAQPUCXRWKPA-PXAZEXFGSA-N	450.479	2.466	0	40	JEAB	
CCN(CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1	31657905	BRRYGFUIUIEAFC-QFIPXVFZSA-N	459.612	2.390	0	40	JEAB	
Cc1nc2ccccc2nc1CCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	32824100	BCVMKRWCIPSXMR-UHFFFAOYSA-N	460.581	2.244	0	40	JEAB	
C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	34858789	JVNLTKBIAZNKMZ-GFCCVEGCSA-N	457.961	2.464	0	40	JEAB	
Cc1cc(NC(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)n(-c2ccccc2)n1	35400205	QKCXEHRWCWSBDG-UHFFFAOYSA-N	486.623	2.243	0	40	JEAB	
Cc1cc(NC(=O)CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)no1	40034518	WFNDSEXNGPLACM-AWEZNQCLSA-N	499.387	2.243	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1	56936785	UILUDXXDAGTCKK-IBGZPJMESA-N	469.567	2.477	0	40	JEAB	
COc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(C)cc5)CC4)c3CO2)cc1	97943588	DYGVWIGVSSMGIH-QFIPXVFZSA-N	461.522	2.465	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@H]31	101174891	XHRMWFBTRXUYBH-WYUZVMCOSA-N	486.571	2.480	0	40	JEAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C=C43)[C@@H]2C1=O)Nc1ccc(F)cc1	170612612	UPDRMJKKSURTCA-PBXXMHPPSA-N	457.508	2.323	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(Cl)ccc1OC	223910254	CHMDNRBCSCUJKR-UHFFFAOYSA-N	476.960	2.179	0	40	JEAB	
COC(=O)c1cc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1C	224418404	YLVAOYKZSCIUHA-UHFFFAOYSA-N	496.607	2.314	0	40	JEAB	
Cc1n[nH]c(SCCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)n1	226007652	BPKIVTAKNJCZDI-UHFFFAOYSA-N	463.560	2.352	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC(N)=O)cc3)CC2)cc1Cl	226080123	XCAMSCBBOWBLRT-UHFFFAOYSA-N	465.959	2.416	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@]21O3	245230714	XJHDHLKROSRYRF-OJOAZYHRSA-N	473.614	2.070	0	40	JEAB	
Cn1ccc(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CCOCC3)C2)n1	257251465	JQWMTGONUUZVLM-JXFKEZNVSA-N	491.386	2.341	0	40	JEAB	
Cc1cn(CC(=O)N2CCC(CC(=O)N3CCC[C@H]3c3nc(Cc4ccc(F)cc4)n[nH]3)CC2)nn1	257287686	PRBZASDMBWVZIO-NRFANRHFSA-N	494.575	2.427	0	40	JEAB	
CCOc1cc(CN2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCCN1CCOCC1	585272912	NIRBCPNLVRUDFF-XMMPIXPASA-N	483.600	2.464	0	40	JEAB	
CC(=O)N1CCN(Cc2cccc(C)n2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1	643913394	VNACJJINCADNLZ-UBFVSLLYSA-N	465.635	2.004	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CC2(C1)[C@@H](C(=O)N1CCCC1)c1ccccc1C(=O)N2C(C)C	1549166757	HVYLZVMKEVMBSG-HXUWFJFHSA-N	486.594	2.305	0	40	JEAB	
CCOc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1ccc(Br)cc1)CN=3)C(=O)N2	2261060	SJPWLAXERFTBAG-ZCXUNETKSA-N	485.363	2.277	0	40	JEAB	
CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccccc4)CO[C@H]23)c1	4147670	AFAPCZAOCRHHOF-VNTMZGSJSA-N	451.487	2.060	0	40	JEAB	biogenic,in-vitro
CCOCCCNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1	9095579	AVVLHVBKYXTXOD-UHFFFAOYSA-N	463.556	2.475	0	40	JEAB	
O=C(CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)Nc1cccc(O)c1	9577553	PISAYPYMIDQCSH-AWEZNQCLSA-N	451.932	2.201	0	40	JEAB	
Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1=O	9668513	QSUBKVIPHVNLRY-IEBWSBKVSA-N	457.552	2.444	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n23)c(C(=O)OCC)c1C	9829342	OWACTSZZTXTKKA-UHFFFAOYSA-N	479.540	2.180	0	40	JEAB	
CCCN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)[C@@H]1CCS(=O)(=O)C1	11126319	PYRQPAFPGAGKNI-GFCCVEGCSA-N	455.627	2.002	0	40	JEAB	
CCCN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)[C@H]1CCS(=O)(=O)C1	11126332	PYRQPAFPGAGKNI-LBPRGKRZSA-N	455.627	2.002	0	40	JEAB	
O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)NCc1ccco1	11666261	PSOZAFGUEYILRZ-UHFFFAOYSA-N	457.537	2.328	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc2c(c1)CCC2	12557118	GECDKZSBOFNAJN-UHFFFAOYSA-N	452.554	2.006	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3CN(CC(C)C)CCO3)CC2)c(C)c1	12821859	UCYLIRKYBBOUCA-JOCHJYFZSA-N	465.660	2.486	0	40	JEAB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	12993060	HILQDGMIFUOIST-LJQANCHMSA-N	467.522	2.364	0	40	JEAB	
O=C(Cn1c(S)nnc1-c1cccs1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	18018808	ZFCKKRHXIFRCGR-UHFFFAOYSA-N	484.028	2.482	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1	19973281	YARVFMZXGMHFLQ-DEOSSOPVSA-N	489.580	2.077	0	40	JEAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C)CC3)c(=O)[nH]c2c1	20080352	LCNWIFVKPIWSQQ-QFIPXVFZSA-N	463.517	2.047	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1	22803757	RNAMAVYOLWNWEI-QFIPXVFZSA-N	471.623	2.400	0	40	JEAB	
COC(=O)c1cccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c1	23077495	AEZOOYYPNLJHRC-UHFFFAOYSA-N	463.508	2.497	0	40	JEAB	
Cn1c(=O)c2c(ncn2CCOC(=O)c2cccc(OCc3ccc(F)cc3)c2)n(C)c1=O	25078081	LMBADTQIVWOTFZ-UHFFFAOYSA-N	452.442	2.009	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CN(C)CCOc3ccccc3)cc2)C[C@H](C)O1	35600874	NADVCEITWXGCGR-OALUTQOASA-N	461.584	2.434	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN(Cc4ccccc4)C3)CC2)c1	48339858	MSJKBUGUHNQAMA-NRFANRHFSA-N	487.622	2.449	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCC(O)CC1)OCCO3	57595233	QPIFLKDKPGQRSH-HSZRJFAPSA-N	492.511	2.019	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3coc(NC(=O)c4cnccn4)n3)cc2)nc(C)n1	77099940	VHRBHWNBYAUXBK-UHFFFAOYSA-N	494.493	2.177	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2CSCCS2)NC(=O)N[C@@H]1c1ccc(OC)cc1	78239582	KTFSIYQTJCSVIK-DOTOQJQBSA-N	452.554	2.258	0	40	JEAB	
COc1cc2c3cnn(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)c(=O)c3n(C)c2cc1OC	79477933	OBZHOVFPGWKSPD-UHFFFAOYSA-N	491.548	2.409	0	40	JEAB	
Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCN(C(=O)Cc5cccs5)CC4)c3CO2)cc1	97943631	VKTLMDDUHCZMOR-FQEVSTJZSA-N	451.552	2.447	0	40	JEAB	
COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	101025437	IVWIRFXXLFTTTL-WCABBAIRSA-N	455.311	2.119	0	40	JEAB	
C[C@H](OC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	104244183	DFRIGQFLCYNRJR-XSLAGTTESA-N	450.557	2.404	0	40	JEAB	
NS(=O)(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1	108133938	LEAZCFYUAVIQPQ-UHFFFAOYSA-N	487.559	2.103	0	40	JEAB	
COc1ccc(C(=O)N(C)Cc2cc(OC)c(OC)c(OC)c2)cc1S(=O)(=O)N1CCOCC1	222918157	GPAMJTVVYQCOPP-UHFFFAOYSA-N	494.566	2.014	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc(C(=O)OC)c1	224976375	BRHJZQQKUWECRV-UHFFFAOYSA-N	468.915	2.314	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225071691	ZDUZLUANJFIEKC-MSOLQXFVSA-N	471.579	2.472	0	40	JEAB	
C[C@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCCN2CCOCC2)n1	225904606	JMWVEBLVDIQJMZ-INIZCTEOSA-N	474.660	2.415	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	226035849	NZPCWQCSPAWOCN-UHFFFAOYSA-N	494.422	2.017	0	40	JEAB	
COc1cc(C=c2sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc(OC)c1OC	254822166	GGPGUPASUMIIGK-UHFFFAOYSA-N	485.518	2.417	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN(Cc3ccccc3)C[C@H](Cc3cc(N(C)C)ncn3)C2)nn1C	257223721	DYPMXGDOQKRKIM-QFIPXVFZSA-N	476.629	2.200	0	40	JEAB	
O=S(=O)(c1cnc[nH]1)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1	618256200	FYKDLDKTEXNCNJ-UHFFFAOYSA-N	478.928	2.452	0	40	JEAB	
Cc1nc(C)n(CC(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)n1	643578846	JKMSNYMNEHYDOQ-UHFFFAOYSA-N	469.586	2.201	0	40	JEAB	
Cc1cc(C)n(CCOc2ccc(CNC[C@@]3(O)CCN(c4cc(N(C)C)ncn4)C3)cc2)n1	2037921687	VNLXCISNFBHHPD-VWLOTQADSA-N	465.602	2.166	0	40	JEAB	
Cc1ccc(NC(=O)Cn2nnc(-c3ccc(C)cc3-n3cnnn3)n2)c(Br)c1	1361491	OFQHLRCBCCZXPW-UHFFFAOYSA-N	454.292	2.334	0	40	JEAB	
O=C(c1ccccn1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccccc3)c(=O)n1C2	3841409	ALTAJTINBSNTMA-DLBZAZTESA-N	450.520	2.304	0	40	JEAB	biogenic,in-vitro
Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCC2=CCCCC2)c1	8684090	XAIIQNLEFFEZKH-OAQYLSRUSA-N	463.600	2.163	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N=C(N3CCN(c4ccc(F)cc4)CC3)N2)cc1	8758278	YASFJSIUPIGKRJ-FQEVSTJZSA-N	467.501	2.008	0	40	JEAB	
CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)n1	8915284	PEJYFZCGLTZJFT-CYBMUJFWSA-N	492.406	2.407	0	40	JEAB	
COCCN(CCOC)C(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)COC	9441115	ZYEXKXBIZRWHIE-INIZCTEOSA-N	470.567	2.417	0	40	JEAB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc2c(c1)OCO2	9667737	UZCWTZNUEUMWGN-UHFFFAOYSA-N	459.524	2.446	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	9761682	AIKRBLFVOAWNAK-UHFFFAOYSA-N	471.491	2.444	0	40	JEAB	
Cc1ccc(C(=O)N2CCN(C(=O)[C@@H](NC(=O)c3ccco3)S(=O)(=O)c3ccccc3)CC2)cc1	9764245	NFSJETXRDZXKDU-QHCPKHFHSA-N	495.557	2.102	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)NC(=O)N[C@@H]1c1ccccc1	9781820	NRRHXBFLMWWBQN-WMZHIEFXSA-N	477.517	2.450	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCN(C)C)c2ccc(Cl)cc2)cc1OC	10111624	UFTCBVJDYUBUNH-UHFFFAOYSA-N	455.964	2.230	0	40	JEAB	
COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c1	11978505	PMMTXPWNRNWVOG-UHFFFAOYSA-N	488.927	2.003	0	40	JEAB	
CSCc1nc2sc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)c(C)c2c(=O)[nH]1	12844826	VXTDUNJNOMKFCU-FQEVSTJZSA-N	457.537	2.268	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1	12891436	OWCOXNVJVGVOCQ-UHFFFAOYSA-N	473.551	2.485	0	40	JEAB	
CCNc1nnc(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1	12926652	PBXJJRIGJUFZNB-GFCCVEGCSA-N	457.603	2.110	0	40	JEAB	
COc1ccc(C(=O)N2CCC[C@@H](C(N)=O)C2)cc1S(=O)(=O)N1CCCc2ccccc21	13096368	ORCDXEVIIFIGOA-GOSISDBHSA-N	457.552	2.174	0	40	JEAB	
Cc1ccc(-c2noc(COC(=O)CCNS(=O)(=O)c3ccc4c(c3)OCCO4)n2)cc1	14239222	QZCREPUMEHRBMB-UHFFFAOYSA-N	459.480	2.228	0	40	JEAB	
CCOCCn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccc(OCc4ccccc4)cc3)nnc12	15881597	HGFBTDDRPXHQQU-UHFFFAOYSA-N	460.494	2.354	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)C[C@H]1C=CCC1	17913607	MDSMPYPWCKGFLK-HNNXBMFYSA-N	455.964	2.114	0	40	JEAB	
CCN1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C2CCCC2)CC1	19527921	LMXOWXFZWFWYNK-QFIPXVFZSA-N	467.574	2.374	0	40	JEAB	
COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NC[C@H]3CCCO3)cc2c1	19824905	ULPCIVCEKDFXHU-OAQYLSRUSA-N	474.627	2.115	0	40	JEAB	
CC(=O)NCCc1ccc(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)s1	21760816	ARURCMSFDXNKMD-KRWDZBQOSA-N	482.555	2.145	0	40	JEAB	
CCn1c(=O)c(C(=O)CSc2nnnn2-c2cc(C)cc(C)c2)c(N)n(Cc2ccccc2)c1=O	22220541	GHDYEKPLZFOHQK-UHFFFAOYSA-N	491.577	2.228	0	40	JEAB	
C[C@H](C(=O)NC1CC1)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)CC1	28681523	IRBWTQAASLDPHH-MRXNPFEDSA-N	474.558	2.051	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1	32863083	BUMQBCPNKXQSHA-INIZCTEOSA-N	461.540	2.244	0	40	JEAB	
O=C(CSc1nnc2n(CCC(=O)NC3CCCC3)c(=O)c3ccccc3n12)NCc1ccco1	33169997	OQZWNSHUIJUHGE-UHFFFAOYSA-N	494.577	2.495	0	40	JEAB	
C[C@]1(c2ccc(NC(=O)C[C@H](NC(N)=O)c3cccc(Br)c3)cc2)NC(=O)NC1=O	36392790	HBSWBGVZRLELLA-MGPUTAFESA-N	474.315	2.242	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c(=O)[nH]c1=O	40024718	IIQINBNUDUGBEG-UHFFFAOYSA-N	491.511	2.319	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C)C(=O)NCc3ccncc3)CC2)cc1	101490453	UZNXTNCLMJOELG-SBHAEUEKSA-N	472.611	2.296	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223388694	YSNWLKXNFVCLGZ-OAQYLSRUSA-N	477.583	2.023	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccccc1CN1CCCC1=O	223907709	IFJJJYNOZYCMFW-UHFFFAOYSA-N	473.595	2.317	0	40	JEAB	
CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	224958481	SONCIUXKYFEELY-OAQYLSRUSA-N	485.606	2.453	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	225585953	RQUQZQWJOUYCPF-SFHVURJKSA-N	478.590	2.380	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2C)CC1	408531189	MLJXMRRRSRWDMB-UHFFFAOYSA-N	461.584	2.418	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)nc3C)c(=O)n2[C@H]1c1ccc(F)cc1	648961	QKUFRJHTOWEMHR-OBXYEHHASA-N	454.527	2.462	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccco1	1120152	CDDJHKOGJJPKJQ-JAORQVBISA-N	482.514	2.325	0	40	JEAB	
CCCNC(=O)NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1	3427546	ZYARYSFPVVXTPG-UHFFFAOYSA-N	489.550	2.229	0	40	JEAB	
O=S(=O)(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12)c1cccc2cccnc12	5433929	WXSMQXYYAIGBOG-PEYKTXOXSA-N	479.518	2.210	0	40	JEAB	biogenic,in-vitro
Nc1cn([C@@H]2O[C@@H](CC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O	5810995	SGOLVNKRZIXHOS-JAYJDBRPSA-N	485.540	2.163	0	40	JEAB	
O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9097084	UCCKPAVQISWQAX-UHFFFAOYSA-N	486.590	2.346	0	40	JEAB	
O=C(CN1C(=O)COc2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9156438	RDVNHVXUHLIEQC-UHFFFAOYSA-N	465.531	2.098	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)ccc3=O)cc2)n1	9184867	NKEFINRRGMMCIC-UHFFFAOYSA-N	462.491	2.384	0	40	JEAB	
COc1ccc(NC(=O)c2ccc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1	9222473	XRRFAHOBIZWPFI-UHFFFAOYSA-N	490.520	2.114	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3nccs3)nc(-c3ccc(F)cc3)nc2n(C)c1=O	9411382	HEDDAWKMICCQIQ-UHFFFAOYSA-N	458.500	2.021	0	40	JEAB	
CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1cccc(OC)c1	9492407	VBYAPSOONSXLLV-UHFFFAOYSA-N	474.583	2.379	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1	9744920	HTLNPECBCMEECD-IBGZPJMESA-N	487.578	2.090	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cc1	9850133	AZMHAKLIHXYTCI-UHFFFAOYSA-N	451.437	2.460	0	40	JEAB	
Cc1ccc(OC[C@@H](O)Cn2c(NCCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1C	10385416	BYNVDMGEJXQCTH-IBGZPJMESA-N	463.538	2.135	0	40	JEAB	
COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1	12414327	CADGYSVKARJBNT-UHFFFAOYSA-N	483.587	2.322	0	40	JEAB	
O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc(C(=O)NC2CC2)c1	12677339	WFANJBHZECAAFB-UHFFFAOYSA-N	498.561	2.300	0	40	JEAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)n(C)c1=O	13118135	YLPNCKXWSLRDLT-GFCCVEGCSA-N	472.914	2.120	0	40	JEAB	
COc1cc(CN2C(=O)N=C(O)[C@@]3(Cc4ccccc4N4CCN(C)C[C@@H]43)C2=O)cc(OC)c1	17042500	CVWLZWYHWHZVNJ-BWKNWUBXSA-N	464.522	2.486	0	40	JEAB	
CCCn1nnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)n1	20103018	VKRCNPWFXLIQKB-UHFFFAOYSA-N	450.693	2.468	0	40	JEAB	
NC(=O)CSc1nnc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)s1	23138694	CPMIBUQQPOWPPP-UHFFFAOYSA-N	456.575	2.328	0	40	JEAB	
O=C(Nc1ccc(N2CCC(O)CC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	32933217	UPPRCQOPMMMMIZ-UHFFFAOYSA-N	463.531	2.060	0	40	JEAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCC3)cc2)C[C@@H](C)O1	62613670	CIDXFEZVBRRXRR-REHUZNOOSA-N	499.633	2.448	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1cc(F)ccc1F	65101325	LCRUHZJXVHTLDZ-UHFFFAOYSA-N	488.520	2.265	0	40	JEAB	
COc1ccccc1N(CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O	223233678	CNLDGJAZICIANH-UHFFFAOYSA-N	489.594	2.315	0	40	JEAB	
Cn1cnc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCN(c3ccccc3)CC2)c1	257199846	AAZUKOYBGFKBAR-VGCGRUFVSA-N	479.556	2.061	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@]1(O)COc1cc(F)c(F)c(F)c1	585284079	URYMDFRKKPXGDQ-URXFXBBRSA-N	484.490	2.451	0	40	JEAB	
Cc1c(C(=O)NC[C@@H]2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12	2459940	GPJPBVZSMJBQEG-MRXNPFEDSA-N	472.519	2.332	0	40	JEAB	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1	3348160	MMPLRDFUDMBDTM-UHFFFAOYSA-N	456.489	2.342	0	40	JEAB	
CCOC(=O)c1[nH]c(COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c(C(=O)OCC)c1C	9316530	UAACHHNKYLOWTD-UHFFFAOYSA-N	480.539	2.349	0	40	JEAB	
O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1	9465323	UNJZATWGGBQEAH-UHFFFAOYSA-N	472.523	2.216	0	40	JEAB	
COc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC	9544795	QOXXPZBRBSVTPD-UHFFFAOYSA-N	451.497	2.067	0	40	JEAB	
O=C(CSc1nnnn1C1CCCC1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	9711767	LWGVGBKNLFOUJY-UHFFFAOYSA-N	477.550	2.407	0	40	JEAB	
COc1ccccc1NC(=O)Cn1c(=O)n(CCc2ccc(OC)c(OC)c2)c(=O)c2cccnc21	9830979	MTAKUBQFVAOHBM-UHFFFAOYSA-N	490.516	2.465	0	40	JEAB	
O=C(c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3=O)CC2)cc1)c1cccnc1	9906790	QTIRARSLZXZAEG-QFIPXVFZSA-N	484.512	2.495	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3C)CC2)cc1	10289004	ZTGZPDWABVERML-UHFFFAOYSA-N	491.635	2.235	0	40	JEAB	
O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1	12917317	KBSSGXIFCBMNDU-UHFFFAOYSA-N	486.516	2.012	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C	12984074	WLHXKMWZNSQPNY-MRXNPFEDSA-N	477.539	2.039	0	40	JEAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3Cl)CC1)C2=O	13062158	YWQXKBPISQWKTK-FOIQADDNSA-N	454.980	2.105	0	40	JEAB	
O=C(CN1CCC([C@@H](O)c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	14246064	WHPDFDRRTBTPDD-MHZLTWQESA-N	497.661	2.454	0	40	JEAB	
Cc1ccc(-c2cc(C(=O)N3CCC(C(N)=O)CC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1	17051320	JMLJGRPYPDAHTM-IBGZPJMESA-N	495.605	2.412	0	40	JEAB	
CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccc(Cl)cc2)CC1	19961881	GDMVXUYLRKZLQF-HSZRJFAPSA-N	498.027	2.380	0	40	JEAB	
CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(F)cc1	20031131	UCKYRUXUFWGQCM-UHFFFAOYSA-N	497.614	2.327	0	40	JEAB	
COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)CC(C)C)cc(C(=O)OC)c1	21267115	RYZLNPRZEKLRIU-SLFFLAALSA-N	487.553	2.273	0	40	JEAB	
COc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O	22336151	RIWWJBKXGQDCRK-CYBMUJFWSA-N	474.988	2.396	0	40	JEAB	
CCCCCN(C(=O)CCC(=O)OCc1ccccn1)c1c(N)n(CCCC)c(=O)[nH]c1=O	23029957	FJRPNPYRHOQEAY-UHFFFAOYSA-N	459.547	2.361	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)[C@H]1CC(=O)N(C2CCCC2)C1	23115680	SEMVNEHUUZMNIX-SFHVURJKSA-N	490.626	2.037	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1	23847012	XMXHYACHSVVSDA-HSZRJFAPSA-N	453.451	2.388	0	40	JEAB	
COc1cc(C(=O)N[C@H](CN2CCOCC2)c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1	23995711	UZFAHYHPRLMIAR-HSZRJFAPSA-N	497.592	2.045	0	40	JEAB	
CN(C)[C@@H](CNC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1cccs1	25777611	GYUJYFFNODBTEE-HNNXBMFYSA-N	457.383	2.320	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1	26911931	OWRGSODMVXEVSI-HXUWFJFHSA-N	474.558	2.419	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)NC(=O)N[C@H]1CC	32837716	XCUGBQYPQLRIGO-AWEZNQCLSA-N	452.891	2.496	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)CC1	32954507	KLMFBOLCFOGALH-ZBFHGGJFSA-N	480.945	2.435	0	40	JEAB	
CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)Oc2ccc(Cl)cc21	38831882	LAOFACCOGSBTGH-NRFANRHFSA-N	479.986	2.016	0	40	JEAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(O)CC3)c(=O)[nH]c2c1	57594716	ZFKXIZCGJOBDIM-QFIPXVFZSA-N	464.501	2.257	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c(OC)c1OC	223220527	OZQXADQWYXABTC-CQSZACIVSA-N	452.529	2.192	0	40	JEAB	
O=C(CCc1ccccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224483024	LILFJCYYNIQWRS-UHFFFAOYSA-N	452.960	2.489	0	40	JEAB	
CN(C(=O)CCN1CCCC1=O)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O	257304536	SMCMRTSNYCIFLV-PYPDKIPXSA-N	458.599	2.455	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(C(N)=O)CC3)cc2)cc1Cl	408557745	HRCCITVTJBDDLS-UHFFFAOYSA-N	481.958	2.252	0	40	JEAB	
COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2ccnc2)c2ccccc2)cc1OC	408615897	UIDXZKJESHRMNR-UHFFFAOYSA-N	458.540	2.302	0	40	JEAB	
Cc1cccc(CN(CC(=O)NCCN2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)c1	408622313	PPNQXQBSVJKZIC-UHFFFAOYSA-N	466.003	2.288	0	40	JEAB	
CC(C)n1nccc1[C@H]1CN(C(=O)C2CC(O)C2)C[C@]12CCCN(Cc1cccnc1)C2=O	585106413	DMPGEBAVWTUIQZ-QDUPVPMBSA-N	451.571	2.365	0	40	JEAB	
Cc1cc(OC[C@@]2(O)CN(CC3(O)CCN(c4cccc(F)c4)CC3)CC[C@@H]2O)ccc1F	585283674	SXJDSSBSGUKDPH-ZCYQVOJMSA-N	462.537	2.481	0	40	JEAB	
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1	2386556	HMJUYXXHXILVCX-FQEVSTJZSA-N	462.359	2.113	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4c(F)cccc4F)[C@@H]3SC2)s1	2785591	GSECOADNDUSKQI-WBMJQRKESA-N	484.531	2.269	0	40	JEAB	
Cn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c(=O)n(C)c1=O	3307487	BCLFZWGUBVWQEU-UHFFFAOYSA-N	496.618	2.128	0	40	JEAB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2cccnc2Cl)c(=O)[nH]c1=O	3424141	IGNKHKCBQNZQSN-UHFFFAOYSA-N	465.938	2.203	0	40	JEAB	
CCOC(=O)CNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6546703	PBLUKJKJZFPSOC-LJQANCHMSA-N	499.524	2.031	0	40	JEAB	
CC(C)[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	8739936	ICBNHSSHDCOBRH-BMGDILEWSA-N	462.503	2.288	0	40	JEAB	
CCn1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=O)c2ccc(C)nc21	9125841	SHDVYYUAGJLZMR-UHFFFAOYSA-N	458.515	2.011	0	40	JEAB	
CSc1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)n1N	9509309	MDFOQTLEGRQHPC-UHFFFAOYSA-N	470.646	2.318	0	40	JEAB	
O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)Nc1ccc(F)cc1F	9519752	MTJMVIJYRWPHDR-UHFFFAOYSA-N	477.489	2.191	0	40	JEAB	
C[C@@H]1CN(C(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)C[C@@H](C)O1	9519841	APLOCQZBVIHEBT-RTBURBONSA-N	475.611	2.453	0	40	JEAB	
CCN(C(=O)CN1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1	9603552	YVYGXKAODRNLHY-KNQAVFIVSA-N	498.605	2.187	0	40	JEAB	
O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c12	9779390	XAPIGLPHOUQSCC-HXUWFJFHSA-N	458.518	2.259	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1)N1CCOCC1	9816715	CRQHDERDLUACND-HXUWFJFHSA-N	494.591	2.005	0	40	JEAB	
COc1cc(NC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc(OC)c1OC	9874116	YWFGPDAZOWBFKS-FQEVSTJZSA-N	457.483	2.229	0	40	JEAB	
CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2Cl)CC1	10386196	HNIZTSDYKHQRRL-HNNXBMFYSA-N	496.395	2.417	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3)CC2)cc(C(=O)OC)c1	11097859	SPYMVBXJZKGHNO-UHFFFAOYSA-N	453.495	2.093	0	40	JEAB	
COc1ccc(NC(=O)CN(C)CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1	12549205	XAXQUCWOCXHFHS-UHFFFAOYSA-N	468.963	2.108	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1	12569765	QJPGCGCXSBWDBA-WEVVVXLNSA-N	462.499	2.350	0	40	JEAB	
COc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl	12648601	DJTLJZGKLXGHNU-UHFFFAOYSA-N	496.969	2.484	0	40	JEAB	
C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc2c(c1)OCCO2	12678195	RXKNNGBRJTXIPG-GOSISDBHSA-N	485.606	2.130	0	40	JEAB	
O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1	12792990	JTBCNDMJQBIWHX-UHFFFAOYSA-N	499.593	2.309	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)c2C(N)=O)cc1S(=O)(=O)N1CCOCC1	12976688	QHKHDOQPZRZXQB-UHFFFAOYSA-N	492.623	2.166	0	40	JEAB	
CNS(=O)(=O)c1ccc(Br)c(C(=O)NCCc2ccc(OC)c(OC)c2)c1	13060691	TZJAJISXTOZANB-UHFFFAOYSA-N	457.346	2.347	0	40	JEAB	
COc1ccc(OC)c2c1cc(C(=O)NCC(=O)N1CCN(Cc3ccccc3)CC1)n2C	13691762	BFBHJJGTLPDGEG-UHFFFAOYSA-N	450.539	2.270	0	40	JEAB	
CSc1nnc(CCCNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C1CCCC1	14014274	RYPATKBWBMXUDT-UHFFFAOYSA-N	493.655	2.499	0	40	JEAB	
O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	14159155	DAKKKYXSWMRVJL-GOSISDBHSA-N	495.586	2.421	0	40	JEAB	
CNC(=O)[C@@H]1CN(CC(=O)Nc2cccc(I)c2)c2ccccc2O1	15546617	HFSANDNAKVJITJ-INIZCTEOSA-N	451.264	2.243	0	40	JEAB	
O=C(c1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1	17149676	NOIYPEUWYGKKJO-UHFFFAOYSA-N	477.945	2.461	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1	19593900	JOWZYJCWGSCOHX-HSZRJFAPSA-N	481.601	2.209	0	40	JEAB	
COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(CCOC)CCOC)[C@H](O)[C@H]2[C@@H]1C	20467067	UYIWOPFHEUOERC-CLIZRSMDSA-N	470.651	2.089	0	40	JEAB	biogenic,in-vitro
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)CC3	23134203	AQZRDXPMQHJAOP-JBEBIEQOSA-N	452.511	2.340	0	40	JEAB	
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1	25454579	ICWOPJZSXNAXAZ-INIZCTEOSA-N	465.329	2.411	0	40	JEAB	
CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1	34863308	ZPJURDVFCLRPCZ-KRWDZBQOSA-N	473.551	2.009	0	40	JEAB	
O=C(Cn1c(=O)oc2ccccc21)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(Cl)cc1	38568352	BXIPGBAMDBTIPX-UHFFFAOYSA-N	491.953	2.288	0	40	JEAB	
COc1cc(OC)c(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)cc1Cl	44837199	IKLKFRSUFSOOOU-UHFFFAOYSA-N	472.864	2.485	0	40	JEAB	
COc1ccc(CN2[C@@]3(CCN(C(=O)N4CCOCC4)C3)c3ccccc3S2(=O)=O)cc1	96143229	OPDSEWBYGOEHOD-HSZRJFAPSA-N	457.552	2.253	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(F)cc3)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	100431813	JXUALDMYKAGFGU-ZGKMFGPYSA-N	485.556	2.400	0	40	JEAB	
C[C@H](OC(=O)c1ccc(N=C=O)cc1)C(=O)OCCOC(=O)[C@@H](C)OC(=O)c1ccc(N=C=O)cc1	200008740	BNXKZYWJFTXTBX-IYBDPMFKSA-N	496.428	2.498	0	40	JEAB	
CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC)cc1	222943788	WPAAWMQDVVSCPP-KRWDZBQOSA-N	461.584	2.089	0	40	JEAB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1	225853886	VSKXJZOOWRGDKT-UHFFFAOYSA-N	461.609	2.468	0	40	JEAB	
COc1cccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c1	260935037	OHBZBRBTMZHMDG-CABCVRRESA-N	454.570	2.131	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1OC	408597783	YEDPACPWQIIMGW-QPGLYAHGSA-N	473.595	2.228	0	40	JEAB	
O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	409172552	KQPSFHKSALBAJE-UHFFFAOYSA-N	486.377	2.345	0	40	JEAB	
O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nc(COc2ccccc2Cl)no1	604404457	NXKRMGWWQMUJCI-HNNXBMFYSA-N	455.858	2.059	0	40	JEAB	biogenic
CC(=O)c1cc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccnc2)C[C@@H]3c2ccccc2)n[nH]1	2055785495	LMTYMHFEXBCBJS-NLFFAJNJSA-N	459.506	2.045	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1	931262	XNLHPUWGNIITSF-UHFFFAOYSA-N	467.613	2.237	0	40	JEAB	
COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC	1018562	MLYIECKGBYFGNP-WUXMJOGZSA-N	474.285	2.219	0	40	JEAB	
COc1cccc(NC(=O)CSc2nnc(CNS(=O)(=O)c3ccc(C)cc3)n2C)c1	1341257	ISNNEKGNQJVISU-UHFFFAOYSA-N	461.569	2.341	0	40	JEAB	
COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](n4cc(CN(C)Cc5ccccc5)nn4)CO[C@H]23)cc1	5398994	UKAUGMQANYMWLM-CJRSTVEYSA-N	463.538	2.056	0	40	JEAB	biogenic,in-vitro
O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N[C@@H]1CCS(=O)(=O)C1	8685297	RYIAAXQKGLROAU-OAHLLOKOSA-N	476.555	2.381	0	40	JEAB	
COc1ccc(-c2nnn(C3CCN([C@H]4CC(=O)N(c5ccccc5)C4=O)CC3)n2)cc1OC	8694559	MNJVEAWRTGEYRV-IBGZPJMESA-N	462.510	2.326	0	40	JEAB	
CCn1c(SCC(=O)N2CCC(C)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	9093145	QXHVPUSUFDQDSV-UHFFFAOYSA-N	466.629	2.428	0	40	JEAB	
COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)c1	9095621	NJSBGSJUWUJYPW-MRXNPFEDSA-N	473.551	2.480	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(-c2ccco2)n1C	9442543	MJPRWZRBPSTWQF-UHFFFAOYSA-N	477.568	2.135	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)c(N)c3)CC2)c(C)c1	9479059	URRARCGYYXYKQB-UHFFFAOYSA-N	465.959	2.229	0	40	JEAB	
CC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)C2=O)cc1	9494143	GLOQQACHRSLELA-NRFANRHFSA-N	469.563	2.144	0	40	JEAB	
O=C(NCCOc1ccccc1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	9671323	DGUUCTARTLDUQY-UHFFFAOYSA-N	452.492	2.466	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1	10166084	JNOQLXWXVVPHRQ-BEFAXECRSA-N	456.495	2.221	0	40	JEAB	
O=C(Nc1ccc(F)c(F)c1F)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F	12031530	JBHZPRZETBUHKE-JTQLQIEISA-N	451.419	2.456	0	40	JEAB	
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1ccc(F)cc1	12530263	XGXCKTDZMRXPLQ-FQEVSTJZSA-N	459.499	2.368	0	40	JEAB	biogenic,in-vitro
O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	12530333	DXWCLMOYEPXWAL-NRFANRHFSA-N	495.561	2.054	0	40	JEAB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1	12566081	SBMFMYRJHCXFGW-UHFFFAOYSA-N	457.917	2.310	0	40	JEAB	
Cc1cc(C)c(C(N)=O)c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1	12986771	ANJZDFBGAXGHRA-UHFFFAOYSA-N	499.014	2.202	0	40	JEAB	
Nc1c(N(C[C@H]2CCCO2)C(=O)CCc2nc3ccccc3o2)c(=O)[nH]c(=O)n1Cc1ccccc1	13030394	OEBKAKPBQLGYCM-GOSISDBHSA-N	489.532	2.453	0	40	JEAB	
CC(C)[C@@H](C(=O)NCc1ccccc1)N(C[C@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1	13150929	AHORUBVHQPDXMJ-QPPBQGQZSA-N	487.622	2.314	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@H]2CCCO2)cc1)N1CCOCC1	14067968	HCICELIVQFTVPD-QGZVFWFLSA-N	486.637	2.139	0	40	JEAB	
O=C1[C@H]2[C@@H](C(=O)N1C[C@@H]1CCCO1)[C@H](Cc1c[nH]c3ccccc13)N[C@@]21C(=O)Nc2ccccc21	16026214	MEFZBYYTEFJSPO-UQBRPQJYSA-N	470.529	2.310	0	40	JEAB	biogenic
COc1cc(OC)cc(-c2noc(Cn3cnc4c(nnn4Cc4cccc(C)c4)c3=O)n2)c1	16845507	MAKUZPMRSMFAKA-UHFFFAOYSA-N	459.466	2.460	0	40	JEAB	
COC(=O)c1c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc2ccccc2c1-c1ccccc1	17538482	KSSLDNAPZXIIHF-UHFFFAOYSA-N	455.474	2.484	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1	20032030	ORTKRGKUGGQJKJ-FQEVSTJZSA-N	487.603	2.204	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccccc2OC)CC1	20082584	UDGCPGMVVQVEED-DEOSSOPVSA-N	489.580	2.390	0	40	JEAB	
COc1cc2nc(CN3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)[nH]c(=O)c2cc1OC	21555009	SKLCOBVFZWURFV-UHFFFAOYSA-N	472.567	2.064	0	40	JEAB	
Cc1cc2oc(=O)cc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3NCCO)c2cc1C	22269728	CWLIXMRZYYIQCJ-UHFFFAOYSA-N	474.535	2.421	0	40	JEAB	
COc1cn(CC(=O)Nc2ccc(C(C)=O)cc2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	22698615	ABYWHVXXJPYILT-UHFFFAOYSA-N	492.532	2.249	0	40	JEAB	
CN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	22739024	GTKYWMJWSSDAPZ-UHFFFAOYSA-N	488.303	2.322	0	40	JEAB	
COc1ccc(-c2nnc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)n2CC(C)C)cc1	23079705	FFJSYXAQFUUKBO-INIZCTEOSA-N	452.602	2.347	0	40	JEAB	
CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCC(=O)N3CCCC3)cc2)cc1	25253724	YHLDCVIVPXDMNA-UHFFFAOYSA-N	457.552	2.110	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)NC[C@H](c3cccs3)N3CCOCC3)C(=O)[C@@H]2C)cc1	29844641	VMLOGRIDSYKUBN-PKOBYXMFSA-N	456.568	2.403	0	40	JEAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)NC1CCN(Cc2ccccc2)CC1	32862691	HWIBDUMACNZIRV-UHFFFAOYSA-N	472.611	2.171	0	40	JEAB	
O=C(NCc1ccncc1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1	36357398	NRJYOADTFCQKMZ-IBGZPJMESA-N	456.568	2.316	0	40	JEAB	
Cc1cc(S(=O)(=O)N2CCN(CC(=O)NCCc3cccs3)CC2)ccc1Br	36386932	LNYQUZVIKZRLSZ-UHFFFAOYSA-N	486.457	2.484	0	40	JEAB	
COc1ccc(CNC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1OC	40478014	WVUDWJXRADIMGI-UHFFFAOYSA-N	468.901	2.023	0	40	JEAB	
CCOc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OCC(=O)N1CCOCC1	97987559	DKFRZNUJAXZVAO-WOJGMQOQSA-N	480.473	2.396	0	40	JEAB	
O=C(O)[C@H]1[C@H]2C=C[C@]3(CN([C@H](c4ccccc4)c4nnnn4-c4ccc(Cl)cc4)C(=O)[C@H]13)O2	102791329	LFQWWRZEORDGBZ-YXFNAXCISA-N	463.881	2.272	0	40	JEAB	
COc1cccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	224816241	MJAXOZRGJVRDOP-UHFFFAOYSA-N	464.540	2.208	0	40	JEAB	
CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)c1ccc(OCC(=O)O)cc1	257329082	XIIDNJMIKHKTPF-XMMPIXPASA-N	450.495	2.197	0	40	JEAB	
O=C(N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc2cccnc12)C(Cl)(Cl)Cl	575426445	TWOBKALMDOTITE-NSHDSACASA-N	471.771	2.309	0	40	JEAB	
CN(C)c1cc(N2CC[C@](O)(CNCc3cccc(OCCN4CCCCC4)c3)C2)ncn1	585270625	AIFUILCHMJKOJH-VWLOTQADSA-N	454.619	2.138	0	40	JEAB	
CNC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)n1	604418847	MKFVZRHBYWNYPE-HXUWFJFHSA-N	461.503	2.185	0	40	JEAB	
CN1CCC[C@H](NC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)C1	643558493	NNHKLEFWQLCZFR-QFIPXVFZSA-N	456.631	2.201	0	40	JEAB	
CCOC(=O)Cn1nnnc1CN(Cc1ccccc1OC)Cc1cc2ccc(OC)cc2[nH]c1=O	927683	HJPLVFIQDBWPRI-UHFFFAOYSA-N	492.536	2.297	0	40	JEAB	
C[C@@]1(C(=O)NC(=S)NNS(=O)(=O)c2ccc(Br)cc2)CC1(Cl)Cl	3257090	JRAKTVMIRXXKQA-NSHDSACASA-N	461.190	2.217	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCO2)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1	8298820	LTUIROGTNULLFC-AQNXPRMDSA-N	467.570	2.185	0	40	JEAB	biogenic,in-vitro
Cn1nc(I)c(I)c1I	8430964	MEPMSAYZDXRJJK-UHFFFAOYSA-N	459.794	2.234	0	40	JEAB	
COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)N4CCCC4)s3)CC2=O)c1	8907396	CXEWKKUKBSBZOQ-CYBMUJFWSA-N	461.569	2.253	0	40	JEAB	
O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc(N2CCOCC2)cc1	9056697	CHRWZJUOWJYSIB-UHFFFAOYSA-N	462.597	2.434	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(NC(=O)CNC(=O)c3ccc(Cl)cc3)CC2)cc1	9677384	QIJHBORLQUVOFM-UHFFFAOYSA-N	465.959	2.048	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3c(F)cccc3F)CC2)c(C)c1	9983045	DAEIECGFTXYBER-UHFFFAOYSA-N	452.479	2.272	0	40	JEAB	
COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c2nccn2C)c1	10748982	WRUIBJIAMMQQHN-JOCHJYFZSA-N	470.551	2.414	0	40	JEAB	
CC(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)CC1	11696250	OXDFGHGYHCPCQI-INIZCTEOSA-N	487.607	2.132	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	12850923	LRJFOODDPHGBAZ-INIZCTEOSA-N	487.504	2.207	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)cc1	13040142	MABVKSIPQYOYGG-UHFFFAOYSA-N	456.568	2.065	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccc2Cl)cc1	13375880	REHZBJYUCVUEMJ-OALUTQOASA-N	456.973	2.028	0	40	JEAB	
CCOCCCNC(=S)N(CCCN1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O	19941004	URZWYYRCKJEDND-UHFFFAOYSA-N	476.643	2.362	0	40	JEAB	
CCCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O	19941018	OQHQVSFHUYQRMD-UHFFFAOYSA-N	462.616	2.354	0	40	JEAB	
CC[C@H](C)NC(=O)COC(=O)c1cccc(NC(=O)C[C@H]2SC(N(CC)CC)=NC2=O)c1	21329579	AKLMWVHZJNJGGC-WMLDXEAASA-N	462.572	2.427	0	40	JEAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1	26771992	VVGAANIDABCMEP-WOJBJXKFSA-N	473.570	2.437	0	40	JEAB	biogenic
Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O	35183171	SNKWLBSAKXIYKF-SLFFLAALSA-N	450.447	2.215	0	40	JEAB	
COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2cccs2)N3C)cc1	35442459	RIYZLPQNXFGMPS-ZEYPLWLESA-N	456.612	2.226	0	40	JEAB	biogenic,in-vitro
COc1ccc(N2C(=O)CN(Cc3ccc4c(c3)OCO4)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	63376365	SVRHDBXUWBGMFV-SJORKVTESA-N	464.927	2.092	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(CN2CCC[C@H](C(N)=O)C2)cc1	68832108	GAFIQWCSINDZFC-IBGZPJMESA-N	487.626	2.149	0	40	JEAB	
CCOC(=O)CCN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cccnc2)[C@H]31	107440545	ZMEMPLSBDSDHMB-DCODBMFOSA-N	485.587	2.258	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCSc1ncn[nH]1	222707837	ZEBHRVGMHHTXOA-UHFFFAOYSA-N	473.580	2.234	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223481640	QZIHOGCRGNEEQV-LJQANCHMSA-N	461.584	2.057	0	40	JEAB	
COc1ccc(N(CCCC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cc1	224581663	HSEZCPVYJGIKLO-UHFFFAOYSA-N	475.611	2.390	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N(C)Cc1cc(OC)c(OC)c(OC)c1	226068616	LZKSHHMEQQCTCH-UHFFFAOYSA-N	470.519	2.139	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)C3CCOCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	257228798	FVGJKBZAKHORRX-GWLNESLPSA-N	460.615	2.067	0	40	JEAB	
CS(=O)(=O)N1CCC[C@@H](c2nc(C(=O)N3CCC(N4CCCC4)CC3)c3ccccn23)C1	306143931	YRAPJVIPDMWLGM-GOSISDBHSA-N	459.616	2.174	0	40	JEAB	
CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(I)c1	408600248	XHVHFPYEDFRPHN-UHFFFAOYSA-N	487.367	2.466	0	40	JEAB	
O=C(CCc1ccccc1)N1CC[C@@H](O)[C@](O)(CNC2CCN(Cc3ccccc3)CC2)C1	585283899	DBCZVOHPDFJZPD-VPUSJEBWSA-N	451.611	2.198	0	40	JEAB	
NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)CC1	620551656	DHIKVOONPYIATR-HTAPYJJXSA-N	457.525	2.345	0	40	JEAB	
Nc1ncc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)s1	643575680	ZSQHGMREXWFLAZ-UHFFFAOYSA-N	458.584	2.645	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4c(F)cccc4F)[C@H]3SC2)s1	2785592	GSECOADNDUSKQI-MLGOLLRUSA-N	484.531	2.269	0	40	JEAB	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	4772415	YSCJAZHVBGBAJL-MOPGFXCFSA-N	455.515	2.227	0	40	JEAB	
COCCN(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCc1ccccc1)c1ccc(F)cc1	6904804	CZLQUTMPJPXBFW-LJQANCHMSA-N	485.541	2.110	0	40	JEAB	
C[C@H](OC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)C(=O)N1CCCC1	9468175	FDDUDKLTIKHUEM-HNNXBMFYSA-N	460.508	2.426	0	40	JEAB	
O=C(N[C@H]1CCN(Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9487438	LTFFTXDINVKMPE-NRFANRHFSA-N	485.606	2.249	0	40	JEAB	
O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	9846653	UHAZBAMOBMQEHL-HZPDHXFCSA-N	468.626	2.441	0	40	JEAB	
CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1	11758278	FSCVBLHAMKWRJF-UHFFFAOYSA-N	465.491	2.221	0	40	JEAB	
C[C@@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	12606109	CQZAPLNPAKERJI-MRXNPFEDSA-N	461.540	2.308	0	40	JEAB	
C[C@@H](C(=O)NC1CC1)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1	12799584	VXVCQZGCMVGWSX-NSHDSACASA-N	495.237	2.185	0	40	JEAB	
CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)CCCNC3=NS(=O)(=O)c4ccccc43)ccc21	12845622	BOSLQDINDIOLMF-HNNXBMFYSA-N	483.546	2.229	0	40	JEAB	
O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F)N1CCN(c2ncccn2)CC1	12995084	SSVVVTHVIWERLD-NRFANRHFSA-N	481.553	2.080	0	40	JEAB	
CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)cc1	13686413	HWERZUKXVBXIGQ-UHFFFAOYSA-N	465.553	2.457	0	40	JEAB	
O=C(N[C@@H]1CCSc2c(F)cccc21)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	14241652	VEZMVQUWBBRBNK-RDTXWAMCSA-N	484.596	2.258	0	40	JEAB	
CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3)C(=O)O	15955704	MYSBCETWPNTPLT-JLCFBVMHSA-N	458.511	2.091	0	40	JEAB	biogenic
CN1CCN([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccccc2Cl)CC1	19819080	OIFJUSZXMMNZQW-OAQYLSRUSA-N	491.013	2.125	0	40	JEAB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O	21741160	GISNDKSPTQKNRN-KRWDZBQOSA-N	451.302	2.015	0	40	JEAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCCn1ccnc1	22246958	MGCBVBOXJJHXMK-HXUWFJFHSA-N	456.568	2.296	0	40	JEAB	
C[C@@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	22331786	OVDMQLHSLMEIGR-CYBMUJFWSA-N	489.413	2.496	0	40	JEAB	
O=S(=O)(c1ccc(Cl)s1)N1CCN(C[C@H](O)COCc2ccc3c(c2)OCO3)CC1	23409977	JPVLFEYFGZZRNN-HNNXBMFYSA-N	474.988	2.014	0	40	JEAB	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1	24179006	SIABDIVJODNAKJ-QHCPKHFHSA-N	462.550	2.331	0	40	JEAB	
COc1ccc(CN2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3Br)CC2)cc1	24308976	MQKXGKFJOZSHHK-UHFFFAOYSA-N	468.373	2.063	0	40	JEAB	
O=C(Nc1snnc1C(=O)N1CCN(c2ccccn2)CC1)N1CCN(c2ccccc2)CC1	25184140	HGZWGDPMJARMRV-UHFFFAOYSA-N	478.582	2.250	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)n(-c2ccccc2)n1	35400058	HAKQYBBIXKIWBV-UHFFFAOYSA-N	453.568	2.267	0	40	JEAB	
Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1	38756732	WWKJRIVNZUGDFW-KRWDZBQOSA-N	480.612	2.253	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	38757297	NPAWIKNIDPUGBF-UHFFFAOYSA-N	483.612	2.403	0	40	JEAB	
COc1cc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n(C)c2cc1OC	101035567	CLUPTXKLYLWMMR-DQRAZIAOSA-N	477.564	2.019	0	40	JEAB	
COc1ccc(N2C(=O)NC(=O)/C(=C(\NCCc3cnc[nH]3)Nc3ccc(C)cc3)C2=O)cc1	101378224	CLOTYQNQBGELOT-MRCUWXFGSA-N	460.494	2.466	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C)CC2=O)cc1OC	138948923	MVZQRWBSHHIJFW-OAHLLOKOSA-N	489.912	2.341	0	40	JEAB	
C[C@H](C(=O)NCCC1=CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(C)S(C)(=O)=O	222892754	MONKKFHATQILIN-QGZVFWFLSA-N	453.580	2.441	0	40	JEAB	
C[C@H](Oc1cccc(Cl)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224474498	MHBLNSOIPCHWLT-INIZCTEOSA-N	468.959	2.323	0	40	JEAB	
COc1cccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)[C@@H](C)C(=O)NC(C)C)c1	225662077	XZZIKLRCYNOKLJ-DZFGPLHGSA-N	455.555	2.278	0	40	JEAB	
COc1ccccc1CN1CC(=O)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]21	230077883	CPWYSHXSJKIEDK-QZTJIDSGSA-N	465.369	2.472	0	40	JEAB	
CC(=O)N1CCN(Cc2ccc(OCc3nccn3C)cc2)C[C@](O)(COc2ccccc2)C1	585271569	ARWBDASWGMEDJF-AREMUKBSSA-N	464.566	2.473	0	40	JEAB	
CSc1ncccc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	2634827	POESSZCWTCWHRR-UHFFFAOYSA-N	469.972	2.147	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccnn3CC)c(=O)n2[C@@H]1c1ccc(OC)cc1	2788066	GVQPBEZSCMMVEB-ITICKHJUSA-N	452.536	2.023	0	40	JEAB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CSc1nc2ccccc2[nH]1	6016621	UDGXEDJGZNBIFJ-UHFFFAOYSA-N	462.553	2.323	0	40	JEAB	
C[C@H](OC(=O)C1=CC=CN2CCS(=O)(=O)N=C12)C(=O)Nc1ccc(OC(F)F)c(Cl)c1	8748589	BAHMXYDBKSUGDR-JTQLQIEISA-N	475.857	2.309	0	40	JEAB	
Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CCC(=O)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	8789956	CYUKBVOPAXCBNU-NRGSMNHXSA-N	481.936	2.476	0	40	JEAB	biogenic
NC(=O)N[C@@H](CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1	9217535	BDMQXSGCWDIIMF-HNNXBMFYSA-N	456.977	2.034	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1S(=O)(=O)N1CCCC1	9510149	OYAFBPPVYHJWNQ-UHFFFAOYSA-N	460.508	2.478	0	40	JEAB	
COc1ccccc1CNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1	9747045	GZTPXHYCFHFKIS-QGZVFWFLSA-N	465.597	2.123	0	40	JEAB	
O=C(CN1CCCc2ccccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	9847178	WSQCFJJNEVGLPP-UHFFFAOYSA-N	471.579	2.134	0	40	JEAB	
COc1ccc(-n2nnc3c(N4CCN(C(=O)[C@H](C)Oc5ccccc5)CC4)ncnc32)cc1	9850242	SGHMTSKUOVATHC-KRWDZBQOSA-N	459.510	2.335	0	40	JEAB	
O=C1NCCN(C(=S)Nc2ccc(F)cc2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1	9926842	GGGDRCAWNRXMMU-HXUWFJFHSA-N	455.559	2.062	0	40	JEAB	
CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O	10213457	JSTRYEHIYFATFX-UNMCSNQZSA-N	450.491	2.167	0	40	JEAB	
C[C@H](OC(=O)C1=COCCO1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	12540362	DXABJIZFEHUHQQ-ZDUSSCGKSA-N	458.920	2.273	0	40	JEAB	
O=C(c1ccc(I)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	12617344	NRQRCBZDAQHFNC-UHFFFAOYSA-N	480.331	2.319	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	12765823	RUPUMSWPTLCHHB-UHFFFAOYSA-N	456.490	2.323	0	40	JEAB	
C[C@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)c1ccccc1	12811076	WFUYKJCUBDOJHT-QFBILLFUSA-N	474.535	2.206	0	40	JEAB	
C[C@H](OC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	12983251	WHQGAWFDYOGVRU-INIZCTEOSA-N	481.530	2.301	0	40	JEAB	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)CNC(=O)Cc3cccc4ccccc34)CC2)C1	13128061	APCWJBUHZIGLSX-SFTDATJTSA-N	464.610	2.147	0	40	JEAB	
CC(=O)c1ccc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1	13505894	RUAMQLCLJMROGG-IBGZPJMESA-N	456.499	2.233	0	40	JEAB	
CC(=O)Nc1nc2ccc(C(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc2s1	13721032	KPUFDUDCEUVZAD-IBGZPJMESA-N	466.519	2.379	0	40	JEAB	
Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1	15386340	JKJSBGSYXAGXPJ-BQYQJAHWSA-N	467.389	2.346	0	40	JEAB	
COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCN3CCOCC3)CC(=O)N21	20610252	OQXLDLKOYDBYRU-NVQXNPDNSA-N	474.561	2.194	0	40	JEAB	biogenic
Cc1ccccc1CN1CCN(C(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)CC1	23844813	XNSMGXCDWDKSNF-JOCHJYFZSA-N	457.596	2.410	0	40	JEAB	
Cc1cc(N2CCN(C(=O)[C@@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)CC2)n2ncnc2n1	24768503	BLVDZRSWVDLGQZ-OAHLLOKOSA-N	498.638	2.318	0	40	JEAB	
CCCc1c2nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc(O)c2nn1C	27215639	AEHJOHLAUWUPQW-UHFFFAOYSA-N	474.587	2.023	0	40	JEAB	in-vitro
O=C(CN1CCN(C(=O)c2ccccc2I)CC1)N1CCCCCC1	28324852	YSNIDWQWSJGOBH-UHFFFAOYSA-N	455.340	2.452	0	40	JEAB	
CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1OCC	32981951	JNMWQSDPHKYPFE-UHFFFAOYSA-N	475.611	2.393	0	40	JEAB	
COc1cc(OC)cc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(F)cc4)c3=O)n2)c1	38486760	KXFWETAOVNOVGT-UHFFFAOYSA-N	463.429	2.291	0	40	JEAB	
O=C(CSc1nnc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)s1)NCc1ccco1	38488231	UOHYFCWVHKXYNX-UHFFFAOYSA-N	487.563	2.231	0	40	JEAB	
O=C(CS[C@@H]1CCS(=O)(=O)C1)Nc1ccccc1N1CCN(CCc2ccncc2)CC1	60366409	AYEHEYOJCRBQRU-HXUWFJFHSA-N	474.652	2.305	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1	67286761	RTLWCQYAEJXKFQ-XMMPIXPASA-N	495.580	2.482	0	40	JEAB	
COC[C@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccccc2C(F)(F)F)s/c1=C/C(=O)C(C)(C)C	96794318	VIUOVHCHJVIIAS-LMGGCVHCSA-N	484.540	2.304	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21	100876801	ABUNVEINSZCXPY-GYHWCHFESA-N	469.544	2.346	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	101950712	NAGBRRLNSAIHDO-JMDVCQEGSA-N	472.544	2.088	0	40	JEAB	
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1	108520962	GDPHYVWXATZNEZ-IOMROCGXSA-N	495.642	2.152	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O	222515394	NRVBXYIYHZPEMS-OAHLLOKOSA-N	479.986	2.472	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c32)cc1	223053256	GATPGVGOMGDMNJ-CZUORRHYSA-N	453.499	2.247	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	223431966	SOEVYZCYUIJWAG-NRFANRHFSA-N	477.583	2.023	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc2c(c1)OCO2	224661016	CTUNHGJDXNFHEV-UHFFFAOYSA-N	459.568	2.484	0	40	JEAB	
CCOc1ccc(-c2noc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1	225565592	IFNMRUZAFGDQJM-UHFFFAOYSA-N	472.523	2.086	0	40	JEAB	
Cn1c(CCC(=O)N2C[C@@H](O)[C@H](n3ccc4c(C(N)=O)ccnc43)C2)nc2cc(Cl)ccc21	257302394	SCTOCFYIASPHHT-RTBURBONSA-N	466.929	2.052	0	40	JEAB	
COc1ccc(N(CC(=O)NCCCn2ccnc2)S(=O)(=O)c2ccccc2)c(OC)c1	408616968	DLSXGBMCAYMVAD-UHFFFAOYSA-N	458.540	2.302	0	40	JEAB	
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@@H]2O[C@@H]3c4ccc(C)cc4OC(C)(C)[C@H]3C[C@@H]2C1	1848357020	LUKIIJZDPYDZLX-NSMXDQILSA-N	485.629	2.229	0	40	JEAB	
CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(OC)cc4OC)sc3nc2=O)cc1	2400003	OZRAHTIPVWERKY-BKUYFWCQSA-N	465.531	2.456	0	40	JEAB	
Cn1ccc(-c2nnc(SCc3nnc(S)n3C[C@@H]3CCCO3)n2C[C@@H]2CCCO2)n1	2789469	OSYCBAVFTFHHAK-KBPBESRZSA-N	462.605	2.209	0	40	JEAB	
CCc1cccc(C)c1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O	3314644	FFFXOELLFRXPEF-VLIAUNLRSA-N	468.959	2.420	0	40	JEAB	
COC(=O)CCCNC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)CC(C)(C)C	3839191	XDHQDLWTJXDFOP-PXNSSMCTSA-N	452.596	2.093	0	40	JEAB	biogenic,in-vitro
CCOc1cc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc(OCC)c1OCC	4099724	FBKXNYCVNSYGPT-UHFFFAOYSA-N	452.533	2.206	0	40	JEAB	
Cn1c(=O)n(CC(=O)OCc2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1	8642841	UHLHHVRGVIWOMF-UHFFFAOYSA-N	459.506	2.050	0	40	JEAB	
Cc1ccc(-n2nc3c(c2NC(=O)CN2C(=O)c4ccccc4C2=O)CS(=O)(=O)C3)c(C)c1	8910658	UDGQQBVUYRLZSD-UHFFFAOYSA-N	464.503	2.152	0	40	JEAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	9222419	BUTVFACYRLPOKZ-UHFFFAOYSA-N	450.451	2.471	0	40	JEAB	
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)C(=O)N(CCC4=CCCCC4)C3=O)ccc21	9222443	MVGBHXCVYGFQAA-UHFFFAOYSA-N	473.551	2.263	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1cc(OC)c(OC)c(OC)c1	9290870	OOBCEOGPOBAUTE-YADHBBJMSA-N	496.564	2.241	0	40	JEAB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)C1=O	9546950	GCGZSVKPRWZJFU-BTYIYWSLSA-N	474.311	2.172	0	40	JEAB	
C[C@@H](NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccc2c(c1)OCCO2	9743216	ZPVZRKBMTAHEHW-CYBMUJFWSA-N	454.512	2.203	0	40	JEAB	
CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)n2)cc1	9844753	LNXBCBYRBMYLFB-UHFFFAOYSA-N	457.508	2.059	0	40	JEAB	
CSc1nc2nc(C)c(CCC(=O)N3CCC(NS(=O)(=O)c4cccs4)CC3)c(C)n2n1	9853701	JWCHWGCMQQCJLC-UHFFFAOYSA-N	494.668	2.427	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CCCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)CC1	9939293	XGVTXLOWYYGAJZ-UHFFFAOYSA-N	474.587	2.385	0	40	JEAB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1	10031420	QHXVPWAPYDDLBI-UHFFFAOYSA-N	485.614	2.196	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1N(C)S(=O)(=O)c1ccccc1	10435114	UDSDIGMJMTZGSY-UHFFFAOYSA-N	456.542	2.006	0	40	JEAB	
COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1OC	11513553	HYSBLQDOXJDGFT-UHFFFAOYSA-N	490.516	2.370	0	40	JEAB	
CC[C@@H](C)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)cc1	11852648	LCTHQELEZMTRTA-MMDMJKSLSA-N	479.526	2.235	0	40	JEAB	
O=c1[nH]c(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)nc2ccsc12	12600975	ZMDGWCRNRQPZHA-UHFFFAOYSA-N	491.576	2.348	0	40	JEAB	
C[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccco1	14240836	XCKURTKSQHOESN-OAHLLOKOSA-N	453.948	2.424	0	40	JEAB	
CC[C@@H]1CN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(NC(C)=O)ccc2OC)CCO1	23190305	PBGIPCLDXUGXKY-NHCUHLMSSA-N	489.594	2.181	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)c1cnn(-c2ccccn2)c1C(F)(F)F)[C@H]1CCS(=O)(=O)C1	32922155	RKKDIRMXBMYFOI-AWEZNQCLSA-N	488.488	2.115	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)CC1	32954514	KLMFBOLCFOGALH-GOEBONIOSA-N	480.945	2.435	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1	67689703	OQRGGBWVLXYASN-QFIPXVFZSA-N	482.537	2.307	0	40	JEAB	
C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	95350722	ZKIIFTCVVDXNGU-GOSISDBHSA-N	497.086	2.441	0	40	JEAB	
COc1cccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4cccnc4)CC3)O2)c1	96036658	HPSGLSMTHCSUOM-NRFANRHFSA-N	461.522	2.133	0	40	JEAB	
C[C@@H](Oc1ccccc1)C(=O)N1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccccc2)C3)CC1	97112836	QCOHLLLLEYPSOR-XMSQKQJNSA-N	461.522	2.302	0	40	JEAB	
COc1ccc([C@H]2Cn3nnc(C(=O)N4CCN(C(=O)c5c(F)cccc5F)CC4)c3CO2)cc1	97943558	FBGDDRDYVQYWMK-HXUWFJFHSA-N	483.475	2.435	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccccc1	101618055	VDDJJEXSUIKUFP-LJQANCHMSA-N	481.496	2.339	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)CC1	225713514	YNRNSIKILVUVCB-UHFFFAOYSA-N	451.976	2.459	0	40	JEAB	
CCN1CCN(CCC(=O)N2CCCC[C@H]2C2CCN(C(=O)c3cnc(C)cn3)CC2)CC1	257223289	DWRDDJCKWYFBOO-QHCPKHFHSA-N	456.635	2.046	0	40	JEAB	
Cn1ccnc1C(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1	257326350	WWXCOQQQYMIJDC-LWSSLDFYSA-N	479.556	2.061	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)C2)cn1	2806812	LCVSHDIFZWWLLB-HNNXBMFYSA-N	480.953	2.497	0	40	JEAB	
NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1Br	3346826	GMTFPOQXUJUBQP-INIZCTEOSA-N	480.290	2.134	0	40	JEAB	
COc1ccc(Br)c(C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1	3411973	UZASRWGGDMYUAD-UHFFFAOYSA-N	451.273	2.192	0	40	JEAB	
O=C(NCc1ccccc1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@H]12	8636477	YFXAAWIWNJJATE-NNIGNNQHSA-N	481.496	2.075	0	40	JEAB	biogenic,in-vitro
COc1ccc(C(=O)/N=c2\sn(-c3ccc(OC)cc3)nc2C(=O)N2CCOCC2)cc1	8770761	AEVOQSYGUGKDRT-LNVKXUELSA-N	454.508	2.165	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)cc1	9120112	AKUMUQDBFXVVTM-FPYGCLRLSA-N	485.331	2.151	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)/C=C/c1ccco1	9120249	NXTQWUKJGSASFN-FNORWQNLSA-N	467.931	2.064	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2OC)[C@@H](C)C1	9319567	VQLKGUJDHBJSIS-ZDUSSCGKSA-N	476.523	2.066	0	40	JEAB	
O=C(O)/C=C/C(=O)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	9334494	XEKUXGPPGNYCFV-WAVCKPEOSA-N	456.838	2.370	0	40	JEAB	
COc1ccc(C(=O)NCC(=O)OCC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC	9442395	OSKBNOXELJTPGP-UHFFFAOYSA-N	456.495	2.231	0	40	JEAB	
Cc1cc(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](C)O)c(C)n1Cc1ccco1	9455237	CWEHEXDMSHETOH-KSFYIVLOSA-N	492.525	2.339	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)CSc2nnc(C)n2C2CCCCC2)c(=O)[nH]c1=O	9493052	GDNYYWXIQPYKAJ-UHFFFAOYSA-N	493.634	2.096	0	40	JEAB	
CCn1nc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O	9583710	NESFBVIIRZDCCD-UHFFFAOYSA-N	476.942	2.343	0	40	JEAB	
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)Cn2nc(-c3cccs3)oc2=O)c(=O)[nH]c1=O	9584658	QEMJWCRFJRDLQM-UHFFFAOYSA-N	496.549	2.031	0	40	JEAB	
C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C(=O)Nc1ccc2c(c1)CCC2	9620202	ITQMGSPQORVBNX-HNNXBMFYSA-N	457.552	2.465	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCn1c(C)csc1=O	10021922	HAKKWHLOYAZTKS-UHFFFAOYSA-N	493.582	2.424	0	40	JEAB	
COc1cc2c(cc1OC)CN(S(=O)(=O)c1cc(N3CCCCS3(=O)=O)ccc1OC)CC2	12016151	KELXEFXXYSOFJO-UHFFFAOYSA-N	496.607	2.389	0	40	JEAB	
O=C(CSc1nncn1-c1ccccc1F)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12537121	WLRRPRJYDBYQBP-FQEVSTJZSA-N	483.525	2.009	0	40	JEAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1	12724457	OILAJXNWVTUGBY-NSHDSACASA-N	454.888	2.437	0	40	JEAB	
Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	12782610	PTJXULVUTIUCJO-CMDGGOBGSA-N	467.389	2.346	0	40	JEAB	
O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	12922578	CABXLTBUPMTNLU-UHFFFAOYSA-N	461.927	2.140	0	40	JEAB	
CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccccc1	12947613	WVHNSELEQOFMCQ-UHFFFAOYSA-N	451.932	2.072	0	40	JEAB	
O=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	13039679	UMIDWPQSNZBKME-UHFFFAOYSA-N	475.567	2.451	0	40	JEAB	
CCOC(=O)c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(C(=O)OCC)c1C	13058604	GHUJMSMATMBTQW-UHFFFAOYSA-N	477.583	2.491	0	40	JEAB	
COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@H](N)CC(C)C)CC1)C(C)C	15955406	FBHIWKOAZFZGAX-IRLDBZIGSA-N	460.619	2.064	0	40	JEAB	biogenic
O=C1CC2(CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)Oc2ccccc21	16689616	DQOJBWQGHYXOSG-UHFFFAOYSA-N	470.547	2.348	0	40	JEAB	
O=C(NCCN1CCN(Cc2ccc(Br)cc2)CC1)C(=O)Nc1ccc(F)cc1	19288083	WEQXTESDFMYAIQ-UHFFFAOYSA-N	463.351	2.461	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)OCc1nnc(-c2ccc(Br)s2)o1	19353105	UCFNPSAPSYLMMR-UHFFFAOYSA-N	484.309	2.449	0	40	JEAB	
CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCOCCO)ncnc4c23)CO1	20437132	RNBNPTWSEMUPBD-UHFFFAOYSA-N	459.572	2.348	0	40	JEAB	
Cn1c(=O)n(C)c2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)ccc21	20493729	MSHBGIJHVFRKMO-IBGZPJMESA-N	470.595	2.490	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1F	22799787	SNCBITPZWLCQPW-UHFFFAOYSA-N	490.601	2.375	0	40	JEAB	
CCOC(=O)N1CCC(NC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)CC1	24064642	PRRSTSTUPCQXFV-UHFFFAOYSA-N	462.366	2.050	0	40	JEAB	
COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1Cl	31772954	IHRILGXLKIAQFT-HNNXBMFYSA-N	479.985	2.110	0	40	JEAB	
Cc1cccc(C)c1OCCOC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	32947156	HTEMUISBVGHBRO-GOSISDBHSA-N	467.565	2.005	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)C1=O	35269237	GUPGTVNBCCLGES-RUZDIDTESA-N	497.983	2.072	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4cccnc4)CC3)c2c1	36357504	AFXVYEMOMCVDQW-NFOSPISASA-N	463.494	2.086	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1	57478475	VUXNARLDYRIESU-JOCHJYFZSA-N	466.538	2.471	0	40	JEAB	
COc1cc(C(=O)N2CCC(NC(=O)c3cnn(C)c3)CC2)cc(OC)c1Br	58066258	AZJMYNYQEWFGLM-UHFFFAOYSA-N	451.321	2.234	0	40	JEAB	
O=C(NC1CC1)C1CCN(c2nc3ncn(CC(=O)N4CCCc5ccccc54)c(=O)c3s2)CC1	67225585	CAXQBDVAHNIBTB-UHFFFAOYSA-N	492.605	2.327	0	40	JEAB	
CCc1nnc2n1C[C@@H](CN(CC(=O)N(C)Cc1ccco1)CC(=O)N(C)Cc1ccco1)CC2	69665104	BKVRMUUZBBGMDU-LJQANCHMSA-N	482.585	2.208	0	40	JEAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100568474	GTKSQXWEKXVIIJ-YJVYEJQWSA-N	457.530	2.018	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(=O)c2c1nc(CO)n2CCC	102402652	RXJONEVIPBDIBR-MLHJIOFPSA-N	459.591	2.003	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@@H]34)[C@@H]2C1=O	217616517	KTTHAKJMLPSJHY-MAJCZBOXSA-N	471.560	2.170	0	40	JEAB	
NC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1	222636354	YECRMRUNGKIYQS-UHFFFAOYSA-N	467.547	2.253	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O	222840600	KBTYZNNRQOPYDI-HNNXBMFYSA-N	467.975	2.278	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	222937681	VLAGYDOQYBAJDN-IBGZPJMESA-N	461.584	2.323	0	40	JEAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	223217338	PMSSUOJAEDCHJP-CQSZACIVSA-N	450.513	2.118	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223615927	OGTDNIPVWDZCCD-GOSISDBHSA-N	461.584	2.323	0	40	JEAB	
COC(=O)c1ccc(C)c(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	224418541	NPICYKDIACKKHJ-UHFFFAOYSA-N	496.607	2.314	0	40	JEAB	
COc1ccc(OCCNC(=O)CCCN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1	224719060	MMEXQRAYTQQERQ-UHFFFAOYSA-N	466.556	2.454	0	40	JEAB	
COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1OC	225461262	ZBCIPKWUQGQVIZ-SFHVURJKSA-N	491.610	2.412	0	40	JEAB	
CN1CCN(C(=O)C[C@]2(COc3cccc(Cl)c3)CCCN(C(=O)Cn3cccn3)C2)CC1	257330117	XMXNNXLDINTNPS-XMMPIXPASA-N	474.005	2.388	0	40	JEAB	
CC(C)[C@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1C(=O)O	1772591817	QWDGHKYGPIHCIE-PMACEKPBSA-N	453.495	2.475	0	40	JEAB	
COc1ccc(/C=c2\sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)cc1OC	2378259	YPNGXLBJBIWQQY-NVMNQCDNSA-N	455.492	2.409	0	40	JEAB	
CC(=O)OC[C@H]1O[C@H](Oc2cccc3ccccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8763187	QQTKBTJDLPNOOS-SJSRKZJXSA-N	474.462	2.302	0	40	JEAB	biogenic
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)c1	8927532	UHJBQCMJWZCAHL-HNNXBMFYSA-N	460.870	2.277	0	40	JEAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl	9170978	RCGPVUAHMSSVII-ROJDOSBLSA-N	482.965	2.138	0	40	JEAB	
CCn1c(SCC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)nnc1C1CC1	9336343	XIMSAXMQQZSTNU-XNTDXEJSSA-N	461.613	2.412	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(-c3cccc(Cl)c3)nc2n(C)c1=O	9517522	IYGHRTDSVHYBJP-UHFFFAOYSA-N	471.926	2.349	0	40	JEAB	
C[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9819669	LVNGBSXSTYQWPD-LBPRGKRZSA-N	469.614	2.253	0	40	JEAB	
NS(=O)(=O)c1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1	10186783	YDINJVDREBWLAR-UHFFFAOYSA-N	486.622	2.045	0	40	JEAB	
CCOc1ccc(C(=O)C2=C(C(=O)OC)Nc3nnnn3[C@@H]2c2ccc(OC)c(OC)c2)cc1	10232125	DDYMXHWXPJDAKU-HXUWFJFHSA-N	465.466	2.414	0	40	JEAB	
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(-c3nc4ccccc4n3C(F)F)cc1)c(=O)n2C	10423416	ITYDZFFLFFVCOH-UHFFFAOYSA-N	479.447	2.484	0	40	JEAB	
Cc1ccccc1NC(=O)Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O	12414667	PWODNIFZMUJAGE-UHFFFAOYSA-N	454.284	2.357	0	40	JEAB	
O=S(=O)(Nc1ccc(-c2nnnn2C2CC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	12775093	PGRKNVTXPHKNJY-UHFFFAOYSA-N	474.568	2.260	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)OCC(=O)Nc1cccc(C)c1C)c(=O)n2Cc1ccccc1	13037993	BMNCNQMCSCQHLG-UHFFFAOYSA-N	489.532	2.227	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)NC(=O)N[C@H]1CC	13038011	GTZLZDJXHBYATM-IBGZPJMESA-N	478.615	2.025	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	13164509	YZGQRLNONPXTAS-GOSISDBHSA-N	457.581	2.279	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1CCN(c2ccccn2)CC1	14019614	ZAIVYKGBMPKIOA-UHFFFAOYSA-N	487.626	2.416	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12	15934623	PJLDLVXDPXKJRK-JXFKEZNVSA-N	453.586	2.262	0	40	JEAB	
C[C@@H](O)[C@@H]1N[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12	16010193	IELZRDWZZNFRMY-WLAGUIPSSA-N	460.317	2.295	0	40	JEAB	
COc1cc2c(c(OC)c1OC)-c1cc/c(=[N+](/C)CC(OC)OC)c(O)cc1[C@@H](NC(C)=O)CC2	16946607	ADNUCILXLLUQAP-IBGZPJMESA-O	487.573	2.229	0	40	JEAB	
O=C1CC[C@@]2(C(=O)OCCCn3c(=O)[nH]c4ccccc43)N1c1ccccc1C(=O)N2C1CC1	17955712	XOCVYEQXSMMTNY-VWLOTQADSA-N	460.490	2.404	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)c2cc(CCC)c(C)s2)c(=O)[nH]c1=O	19136770	CQYDBQIHLWBQHT-UHFFFAOYSA-N	480.587	2.078	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3nn(CC)cc32)cc1	21713716	GZHWXSCOSRAJBY-UHFFFAOYSA-N	475.505	2.243	0	40	JEAB	
O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nnc(-c2ccc(Br)o2)o1	22743335	ZULKPZWRRSWHGI-UHFFFAOYSA-N	455.290	2.087	0	40	JEAB	
COc1cc(C(=O)NCC(=O)N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)cc(OC)c1OC	23100724	AIQVBOLGIGCNMQ-UHFFFAOYSA-N	483.565	2.091	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN([C@H](C)C(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)cc1	23376963	MHUFUCXPQJLKSL-MRXNPFEDSA-N	469.611	2.227	0	40	JEAB	
CCn1c(=O)c2ccccc2n(CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)c1=O	24758710	YKPPWGJXWBPQEO-UHFFFAOYSA-N	462.487	2.149	0	40	JEAB	
CCOc1ncccc1CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1	31324950	QHBRHLLNXKOONV-UHFFFAOYSA-N	488.610	2.027	0	40	JEAB	
CC(C)CN(C(=O)CN(C)C(=O)CCCOc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	32971981	MHFAMDGNYDUVME-UHFFFAOYSA-N	487.601	2.081	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(C)c(NS(C)(=O)=O)c1	44843274	PKYXCYCDDWPZCG-UHFFFAOYSA-N	467.569	2.412	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)CC1	57493581	CDKIGTUUBPPCFB-UHFFFAOYSA-N	473.526	2.463	0	40	JEAB	
CCOC(=O)C1=NO[C@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]12	100332148	BEFSELWFUMNQME-KGOUGBRMSA-N	486.834	2.290	0	40	JEAB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2c(C)cc(C)cc21	100910607	BJXJFBGXDLYWEQ-DQRAZIAOSA-N	461.565	2.484	0	40	JEAB	
CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(C)(=O)=O	223254544	ZEIQDEHIHVQARJ-JOCHJYFZSA-N	475.611	2.053	0	40	JEAB	
O=C1CCCN1CCOc1ccc(C(=O)N2C[C@@H](O)[C@@H](Cc3ccnc4cccnc34)C2)cc1	257213800	CJCZNASRJUSGNK-NZQKXSOJSA-N	460.534	2.307	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N1CCN(Cc2ccccc2)CC1	408622165	MSFCECMUZHZUJC-MRXNPFEDSA-N	451.976	2.360	0	40	JEAB	
O=C(C1CC1)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1	643577545	AEEXRAIVLFZTFI-XZOQPEGZSA-N	458.599	2.346	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NCc1ccc(Cl)cc1	3360195	RUECOGANUYOMPM-UHFFFAOYSA-N	466.943	2.143	0	40	JEAB	
CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12	3404438	XEBQSZURHZOVNA-SFHVURJKSA-N	469.544	2.339	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)cc1	6237835	BWBQYSVGPIZPPU-YMFQVDJJSA-N	480.542	2.434	0	40	JEAB	
CCn1cc(C(=O)NCCC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c2cc3c(cc21)OCO3	9184549	SLTXPMAIOARBGZ-UHFFFAOYSA-N	465.462	2.280	0	40	JEAB	
O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O)Nc1ccc(F)cc1	9409483	IQZQXEJYVKIZSJ-UHFFFAOYSA-N	496.476	2.370	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(-n4cnnn4)c3)c12	9670169	ZHUSDPAAOJQHKI-QGZVFWFLSA-N	478.538	2.205	0	40	JEAB	
O=C(CSCC(=O)OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Nc1ccccc1F	9743278	MUQLWUJNPRUETK-KRWDZBQOSA-N	494.566	2.261	0	40	JEAB	
C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	10150839	RIFNABSMROULLF-QMTMVMCOSA-N	456.536	2.087	0	40	JEAB	
CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Cn1nnc2ccccc2c1=O	12527587	PDGIKHAWNJFBPF-UHFFFAOYSA-N	486.598	2.307	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O	12907467	UEFOSBZYKZWPCC-JOCHJYFZSA-N	465.539	2.037	0	40	JEAB	
Cc1ccn(-c2ccc(N3CCN(S(=O)(=O)c4cccc(Br)c4)CC3)nn2)n1	13009346	PZPMDONHQDKXLD-UHFFFAOYSA-N	463.361	2.244	0	40	JEAB	
Cc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)cc1Cl	13070641	BYVFGNKVQZMNGB-MRXNPFEDSA-N	453.973	2.348	0	40	JEAB	
O=C(CN1C(=O)N[C@@]2(CCc3ccccc3C2)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	13129846	JUQPOTSWKBRDHC-XMMPIXPASA-N	467.547	2.133	0	40	JEAB	
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)NC12CC3CC(CC(C3)C1)C2	15932832	YEYVZXLLWUWFFQ-UHFFFAOYSA-N	492.617	2.317	0	40	JEAB	
CCCn1c(CSc2nnc(N3CCOCC3)n2CC)nc2cc(S(=O)(=O)N(C)C)ccc21	17878425	GDBXXSCVVGFJTR-UHFFFAOYSA-N	493.659	2.437	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1OC	20028214	JTGNZFJBQWSUGK-PKTZIBPZSA-N	480.565	2.228	0	40	JEAB	
Cn1cc(CNC(=O)c2c(NC(=O)c3cc(C4CC4)nc4c3c(C3CC3)nn4C)cnn2C)cn1	22709434	PIIAOZGJMONVSW-UHFFFAOYSA-N	473.541	2.372	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)c(OC)c1OC	24971506	ZZICVLDZCZCFEV-UHFFFAOYSA-N	482.581	2.361	0	40	JEAB	
C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)C[C@H](C)O1	25426792	SKSFEDIMUIUKQS-PMACEKPBSA-N	457.596	2.443	0	40	JEAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(C)c(NS(C)(=O)=O)c1	30758079	PIGQVIYEEUWVMO-UHFFFAOYSA-N	455.558	2.314	0	40	JEAB	
O=C(Nc1ccnn1Cc1cccs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	58344591	VBFDXHRPBVQDOC-UHFFFAOYSA-N	450.517	2.405	0	40	JEAB	
CCN1CCN(c2nc3ncn(CC(=O)NCCc4ccc(Cl)cc4)c(=O)c3s2)CC1	67225940	PCFOIEFAPGPNJY-UHFFFAOYSA-N	460.991	2.007	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCC[C@H](c4noc(C)n4)C3)CC2=O)cc1	72231966	HWCHTJHUABQIEO-ZWKOTPCHSA-N	489.598	2.168	0	40	JEAB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1c(C)nn([C@H]3CCS(=O)(=O)C3)c1C)CC(O)=N2	72403239	IQAVIAUJQDZXTH-UONOGXRCSA-N	481.542	2.144	0	40	JEAB	
Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCc5ccncc5)CC4)c3CO2)cc1	97943766	QPYXPGFSAMTGLJ-JOCHJYFZSA-N	460.538	2.422	0	40	JEAB	
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)cc1	216370012	DKOGXTHJNKSBPR-QGZVFWFLSA-N	480.612	2.253	0	40	JEAB	
C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCCSc2ncn[nH]2)cc1)c1ccccc1	222643187	XVHVEBBPINUDAR-OAHLLOKOSA-N	461.569	2.132	0	40	JEAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223121283	JKJWBMUNZAETGC-GOSISDBHSA-N	471.579	2.473	0	40	JEAB	
CC(C)N1CC(=O)N2CC[C@@H](CC(=O)N3CCN(C=O)CC3)[C@@H](/C=C\COc3ccccc3C1)C2	253406811	UZVUPYIHUKUORR-PXPXVXOKSA-N	482.625	2.001	0	40	JEAB	
COc1ccc(C)cc1N([C@H](C)C(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O	260890942	VNDWAVYUJBZVJQ-LJQANCHMSA-N	475.611	2.307	0	40	JEAB	
COc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3CCCC3)cc2)C1	408616044	VCKLRVYEZNXBRF-IBGZPJMESA-N	451.523	2.366	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCN2CCOCC2)Cc2ccccc2)c(C)c1	408618259	DVMRHSVGZIODAP-UHFFFAOYSA-N	459.612	2.251	0	40	JEAB	
Cc1nc(CC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)cs1	585284520	LREVTODENOGWLY-HSZRJFAPSA-N	477.558	2.059	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C)CC2)C12CN(C(=O)c1cccc(F)c1)C2	1549167098	LTGFCOYITQFQOR-HSZRJFAPSA-N	478.568	2.442	0	40	JEAB	
Cn1c(=O)c2c(nc(NC[C@@H](O)c3ccccc3)n2Cc2c(F)cccc2Cl)n(C)c1=O	2300509	IUFMAZJSPYIREG-QGZVFWFLSA-N	457.893	2.420	0	40	JEAB	
O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	9086604	UCFQDXWVZKPSCQ-WDYNUWJLSA-N	470.831	2.164	0	40	JEAB	
COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	9223501	HSMPDUPUJFNXKW-UHFFFAOYSA-N	494.591	2.236	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(Cl)cc1	9373121	GZNXNCPDXOIHKG-UHFFFAOYSA-N	452.916	2.465	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1ccc2c(c1)OCCCO2	9377431	USHDEBIPBQFJQT-UHFFFAOYSA-N	476.526	2.483	0	40	JEAB	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)NCc1cccs1	9463468	UWQZOYOQPKYPKM-UHFFFAOYSA-N	480.593	2.228	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	9492775	ABVHGKOPXKMAGO-UHFFFAOYSA-N	455.389	2.047	0	40	JEAB	
Cc1cc(C)nc(SCCn2c(N3CCc4ccccc4C3)nc3c2c(=O)n(C)c(=O)n3C)n1	9518912	DZFCTBNIJHOUQT-UHFFFAOYSA-N	477.594	2.196	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OS(=O)(=O)c1ccc(OC)c(OC)c1	9761639	PTCSOQSLYYGBSQ-UHFFFAOYSA-N	478.454	2.333	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(S[C@@H](C)C(=O)Nc3ccnn3C(C)C)nc2c1	12937675	MALSVSLQGFGMDQ-KGLIPLIRSA-N	473.555	2.461	0	40	JEAB	
COC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)sc(C)c1C	13009757	VEIBQULKPHYXQY-UHFFFAOYSA-N	451.570	2.340	0	40	JEAB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCC(=O)c1cccc(Br)c1	13109490	ZYLFBSXCSDDIPS-UHFFFAOYSA-N	484.324	2.315	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)NC3CCCCC3)c2)C[C@@H](C)O1	14253776	NZNPPNKOEQSUJR-BBWFWOEESA-N	452.573	2.479	0	40	JEAB	
Cc1ccc(NC(=O)NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1	16589267	JNTNSJLJCROUMR-UHFFFAOYSA-N	453.543	2.359	0	40	JEAB	
CCCc1nnc(S)n1CC(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	18129914	DUWGNHRHFSIHQI-UHFFFAOYSA-N	486.520	2.201	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(OC)c3)CC2)N[C@@H]1c1ccc(OC)cc1OC	19817917	SBNHFYRYGYYCRN-XZOQPEGZSA-N	496.564	2.241	0	40	JEAB	
COc1ccc(/C=C/C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)cc1OC	20178445	USHBCEWFFBBXKT-SOFGYWHQSA-N	452.511	2.383	0	40	JEAB	
CCN(CC(=O)NCc1cccs1)C(=O)CSc1nnc(-c2ccncc2)n1CCOC	22133985	HNAAPRXTZORJOF-UHFFFAOYSA-N	474.612	2.305	0	40	JEAB	
Cc1cc(C(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1	22804087	BAHKBKVFMQLWSQ-OAQYLSRUSA-N	490.601	2.043	0	40	JEAB	
CCCn1c(CN2CCN(c3ccccc3O)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	23968131	LEURFWGIGRULCM-UHFFFAOYSA-N	499.637	2.495	0	40	JEAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCc1ccccc1Cn1cccn1	24623449	DVBLNTCNGBZIIO-QHCPKHFHSA-N	484.578	2.322	0	40	JEAB	
Cc1nc(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	32738747	NBMTXGXHIJQUGN-CYBMUJFWSA-N	476.603	2.094	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	33047631	RTHFQOWUBITAGZ-UHFFFAOYSA-N	453.464	2.005	0	40	JEAB	
CCN(CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1)S(=O)(=O)c1cc(C)ccc1OC	39985913	VYEHUWXRLUQBQW-UHFFFAOYSA-N	478.523	2.226	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)NC3=NS(=O)(=O)c4ccccc43)c2)C1	40157177	HGDFDIHYDXUPOO-GASCZTMLSA-N	461.565	2.232	0	40	JEAB	
Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)CC1	56952719	HVRXEIJYJVYEJI-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3cccc(OC)c3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1	57478300	AXSFKGDJVUAYHW-QHCPKHFHSA-N	466.538	2.307	0	40	JEAB	
O=C(CN1CCN(c2ncccn2)CC1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	62739044	OXJSRJGZSOZJON-UHFFFAOYSA-N	493.033	2.455	0	40	JEAB	
Cc1ccc(NC(=O)/C=c2\s/c(=C\c3ccc(F)cc3)c(=O)n2CC(=O)NCC(C)C)cc1	97998565	KFESLOLUCBQKLC-SBTMSVAUSA-N	467.566	2.378	0	40	JEAB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCc2cc(Br)ccc21	222710403	JKLVFCCZOBXNMO-UHFFFAOYSA-N	481.368	2.438	0	40	JEAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2C)c1	222761367	HNWWGRUEMAFLCI-UHFFFAOYSA-N	483.612	2.163	0	40	JEAB	
CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	223475560	JWMSGHCPENXVJQ-HXUWFJFHSA-N	491.610	2.066	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2nc(-c3ccccc3Cl)no2)cc1OC	224930230	UBDOWANFHSHYDL-UHFFFAOYSA-N	480.930	2.344	0	40	JEAB	
CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	225061985	UAQVUXOMWZDOSG-IBGZPJMESA-N	492.617	2.425	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1N1C(=O)CCC1=O	225205869	ARIVFFXTAAPEBA-HNNXBMFYSA-N	487.534	2.058	0	40	JEAB	
CCOC(=O)Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	226037088	BUZDZSKMJDKVLW-UHFFFAOYSA-N	450.513	2.069	0	40	JEAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1Cl	408561843	VXNXFHIQBXNTBC-CYBMUJFWSA-N	456.948	2.392	0	40	JEAB	
COC(=O)c1cc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc(C(=O)OC)c1	408613356	WNRPTQYTQADGND-UHFFFAOYSA-N	472.878	2.457	0	40	JEAB	
COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCN(C(=O)c3ccco3)CC1)C=C2	524735517	HFJHFRDBQRLWMZ-UHFFFAOYSA-N	453.495	2.027	0	40	JEAB	
COc1cc(CN(C)C[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN1CCOCC1	585272327	KGHOUBMUXNEWTF-VWLOTQADSA-N	474.577	2.014	0	40	JEAB	
CN(C(=O)c1ccncc1)c1ccc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1	1660335133	AZWFXDPWKWAGLN-UHFFFAOYSA-N	452.492	2.282	0	40	JEAB	
Cc1cc2cc(CN(CCCO)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1C	6320689	KRZKYCBJIZAOOJ-UHFFFAOYSA-N	458.536	2.489	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccncc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8990079	ULSQRRHCMBDWQT-SRKIZSPNSA-N	465.531	2.211	0	40	JEAB	
O=C(COC(=O)C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1c(F)c(F)c(F)c(F)c1F	9315883	JCRYLLPVEMPKIL-ZETCQYMHSA-N	451.373	2.348	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3nc(C)c(C)s3)n2C)cc1	9615169	YERAIRRBXUZVRX-OAHLLOKOSA-N	476.584	2.091	0	40	JEAB	
Cc1cc(C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c(C)n1[C@H]1CCS(=O)(=O)C1	9642513	WTIJEAOEZDSSFH-SFHVURJKSA-N	475.567	2.329	0	40	JEAB	
Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1C[C@@H]1COc2ccccc2O1	9666649	POXPBCOHMPQXMF-OAHLLOKOSA-N	497.939	2.228	0	40	JEAB	
Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3)CC2)c1	9714167	PTLUFKQIWOXPOX-UHFFFAOYSA-N	458.566	2.411	0	40	JEAB	
O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br	9730383	MSHRCFNZJLWBSK-UHFFFAOYSA-N	475.328	2.283	0	40	JEAB	
O=S(=O)(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1)N1CCOCC1	10119323	XLFSLNLLBZABSR-UHFFFAOYSA-N	487.397	2.221	0	40	JEAB	
CC(=O)NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1	12180270	PSHGHCCKPCZZLH-OAHLLOKOSA-N	450.904	2.092	0	40	JEAB	
COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OCC(=O)N1CCOCC1	12419269	KQPDLMZVFKWNBE-UHFFFAOYSA-N	460.483	2.211	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1	12778708	PHDKDWBPWYDSLM-UHFFFAOYSA-N	480.550	2.344	0	40	JEAB	
CCN(C(=O)COC(=O)c1ccccc1SCc1cc(C)no1)[C@@H]1CCS(=O)(=O)C1	15512945	GZJARCJKXPFEMB-OAHLLOKOSA-N	452.554	2.468	0	40	JEAB	
COc1ccc2cc(CN(CCCN3CCOCC3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1	19824712	ZENHTMODYLMDIO-NRFANRHFSA-N	474.627	2.115	0	40	JEAB	
Cc1cc(Cl)ccc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccccc1	19943744	APWBYSVMDFCCDM-UHFFFAOYSA-N	451.976	2.292	0	40	JEAB	
COc1ccc(N2C[C@@H](NC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1OC	22664658	GTLUXRIOTNPIKP-SFHVURJKSA-N	482.537	2.065	0	40	JEAB	
Cc1ccc([C@H](CN2CCOCC2)NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1	23866922	UHIIVGNBQHMTBZ-QFIPXVFZSA-N	490.626	2.190	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCC(=O)O)C2=O)o1	35341205	PSGHWWUAYXDFOT-AWNIVKPZSA-N	464.814	2.285	0	40	JEAB	
O=C(NCCN1CCN(c2ccccc2F)CC1)C(=O)Nc1cccc(N2CCCCC2=O)c1	49512585	IXSUHBITUZUMRF-UHFFFAOYSA-N	467.545	2.220	0	40	JEAB	
COc1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	55408507	XFSPHDAIFKXTSL-RBUKOAKNSA-N	464.971	2.414	0	40	JEAB	
COc1ccccc1CN1C(=O)N[C@@H](CC(=O)N2CCc3cc(OC)c(OC)cc3C2)C1=O	96221727	ZMGQEXRNVUHQMF-SFHVURJKSA-N	453.495	2.108	0	40	JEAB	biogenic
COCCN1C(=O)/C(=C(\C)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)C(=O)NC1=S	105210024	QOLNBRLLHGAZHZ-XDJHFCHBSA-N	494.639	2.215	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	222994961	WIIKMMQCBZBEDO-HXUWFJFHSA-N	489.594	2.086	0	40	JEAB	
COc1ccc(OCCNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1	224116587	MXGMAWZSCSLADT-UHFFFAOYSA-N	450.513	2.165	0	40	JEAB	
O=C(NCc1ccccc1CN1CCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	224792929	LXKDCWUZJLVFEC-UHFFFAOYSA-N	457.596	2.374	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	225194344	ANLNCEKYJXXTNC-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCCCN2CC(=O)Nc2ccn(C)n2)n1	257284552	PDCQXLXJWDIMLB-IBGZPJMESA-N	462.558	2.208	0	40	JEAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1	9112543	QFSXSRXJMYGXCQ-AOMKIAJQSA-N	493.557	2.026	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(-c2nnco2)cc1	9119361	FVMYFRGDEBTLTP-UHFFFAOYSA-N	458.496	2.083	0	40	JEAB	
C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccc2c(c1)OCO2	9125074	BIBUWTACLHWYBF-HNNXBMFYSA-N	492.525	2.203	0	40	JEAB	
Cc1cc(=O)c(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)nn1-c1ccccc1Cl	9257591	HHNCTJSZDYRBNI-UHFFFAOYSA-N	478.983	2.403	0	40	JEAB	
Cc1nc2n(n1)-c1nnc(SCC(=O)N3CCOCC3)n1-c1sc3c(c1-2)C[C@H](C)CC3	9307468	QARLOHNASVUMFP-LLVKDONJSA-N	457.585	2.274	0	40	JEAB	
COc1cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc(OC)c1OC	9349133	MGUINUYKPMYPLC-INIZCTEOSA-N	452.504	2.321	0	40	JEAB	
CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccncc1	9411111	LTGONXHHZIPXFV-NRFANRHFSA-N	476.574	2.079	0	40	JEAB	
O=C1CCCN1c1ccc(S(=O)(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1	9414969	OQUGVDNAWLLWQL-MRXNPFEDSA-N	454.595	2.253	0	40	JEAB	
CCN1CCN(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(OC)cc2)C(=O)C1=O	9599700	JWSJCSXHHVUMBM-JOCHJYFZSA-N	464.522	2.072	0	40	JEAB	
O=C(CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)CC1)NC1CC1	10055138	QRXNGUITAUAYCT-UHFFFAOYSA-N	483.015	2.239	0	40	JEAB	
COc1ccc(OC)c(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1	11244806	WINJUDZLEFHOFR-UHFFFAOYSA-N	480.514	2.426	0	40	JEAB	
CC1(C)CC(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC(C)(C)N1	11423637	NZBCLDWNGCPXEO-UHFFFAOYSA-N	499.077	2.379	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC[C@@H]1c1nnc2ccccn12	12925848	ZVTXSLLWONYUHE-LJQANCHMSA-N	455.540	2.036	0	40	JEAB	
CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)NC(CC)(CC)C2=O)sc(C)c1CC	13039427	LMBIGMXMVOOPGE-UHFFFAOYSA-N	467.544	2.388	0	40	JEAB	
C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O	13127554	ZIYVENRMKIYODG-HXOBKFHXSA-N	473.551	2.158	0	40	JEAB	
CC(=O)N[C@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(c2cc(C)nc3ncnn23)CC1	13565735	KJKHWHPPRTVISX-JOCHJYFZSA-N	463.586	2.389	0	40	JEAB	
CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)CC2=O)cc1	14122188	XAWOQDYNRXQAER-KRWDZBQOSA-N	475.542	2.401	0	40	JEAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCNC(=O)CCC(=O)c2ccccc2)c1	16699090	BAGSITMYJXFMEQ-UHFFFAOYSA-N	494.953	2.395	0	40	JEAB	
COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCN(C)CC3)n2)CC1	17010286	NMGPMBGJQQTSTJ-UHFFFAOYSA-N	495.049	2.018	0	40	JEAB	
COC(=O)c1ccc(CN(C)C(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1	19078708	JBWPVFTWEIRFCY-SFHVURJKSA-N	476.580	2.439	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC	22227616	XCJKFOYZWKVYLS-UHFFFAOYSA-N	454.570	2.009	0	40	JEAB	
CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)NCc1ccc(OC)c(OC)c1	22253161	AMJFAUPJEBAKPO-UHFFFAOYSA-N	452.529	2.437	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccc(OC)cc1	22530307	GOOXYXPWCFFKHG-YADHBBJMSA-N	450.539	2.219	0	40	JEAB	
CCN(C(=O)COC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)c1ccc(F)cc1	23820050	XEKBAQGUOPITOX-QHCPKHFHSA-N	457.458	2.198	0	40	JEAB	
O=C(CSc1nnnn1-c1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23934928	LCRDGFZACXLFIE-UHFFFAOYSA-N	472.958	2.481	0	40	JEAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CSc1ncc(-c2ccccc2)n1C1CC1	25149218	WLUBTASFYJDPEK-QGZVFWFLSA-N	476.624	2.129	0	40	JEAB	
Cc1oc(C)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C	32829268	IREQXEOEDSNANZ-INIZCTEOSA-N	450.513	2.410	0	40	JEAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)cc1	32848188	SOODMZFPCVAVCN-ROUUACIJSA-N	493.651	2.332	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H](C(=O)Nc3ccccc3)C2)C1=O	34890334	JVYMFSNCEFYBMV-RXFWQSSRSA-N	477.565	2.312	0	40	JEAB	
Cc1noc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)n1	58296842	JIASPEFDSQJJMT-CHWSQXEVSA-N	456.952	2.192	0	40	JEAB	
COC(=O)c1c(CC(=O)N2CSC[C@H]2C(=O)Nc2ncc(C)s2)[nH]c(C(C)=O)c1C	69349139	NUYYQOFPZFNDAK-ZDUSSCGKSA-N	450.542	2.160	0	40	JEAB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O	95350635	IHRZWLYVKWTDOP-VWLOTQADSA-N	450.539	2.434	0	40	JEAB	
Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C[S@@](=O)C2	142330704	XAULODKZHYXECX-PMERELPUSA-N	458.565	2.446	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(O)cc5)[C@@H]34)[C@@H]2C1=O	217603316	SIKJFPYAWOXDLM-QXLUJXPKSA-N	472.544	2.090	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O	217621410	YIMRWTWFPZWXIE-YSPCAWEZSA-N	462.574	2.446	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C	225203149	CHWJORQVIKOJBA-LJQANCHMSA-N	460.600	2.080	0	40	JEAB	
CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	225565244	YQAZXPDFRZZNSF-HNNXBMFYSA-N	477.970	2.426	0	40	JEAB	
CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(CC(=O)Nc1ccc3c(c1)OCCCO3)C2	257292706	QMPYBRHNFRCXHE-LPPUWEFUSA-N	464.566	2.328	0	40	JEAB	
Cc1ccnn1CCC(=O)N1CCCCNC(=O)c2cc(Cl)ccc2OC[C@@H](C)NC(=O)C1	643559385	UNQKORLEOKCSRX-MRXNPFEDSA-N	475.977	2.171	0	40	JEAB	
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)C1CCN(C(=O)Nc2ccccc2)CC1	8777373	PWUXPNVLCPFPSO-UHFFFAOYSA-N	468.510	2.051	0	40	JEAB	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O[C@H](C(=O)N1CCCC1)c1ccccc1	9549994	CXXMYPAODDODAY-NRFANRHFSA-N	457.552	2.313	0	40	JEAB	
Cc1cccc(N2N=C(C(=O)N3CCN(S(=O)(=O)Cc4ccccc4)CC3)CCC2=O)c1	9743166	ZMEIWNMDXHCBPX-UHFFFAOYSA-N	454.552	2.152	0	40	JEAB	
C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1)c1ccc(Cl)cc1	12777030	NPBGOZFCMVJBRB-ZDUSSCGKSA-N	452.964	2.056	0	40	JEAB	
C[C@H](OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12985842	DNDLRRWQNCLWBV-HNNXBMFYSA-N	493.607	2.421	0	40	JEAB	
CCOc1ccc(CC(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1	13570619	PPUKJROORCZUNU-OAQYLSRUSA-N	485.654	2.252	0	40	JEAB	biogenic
COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O	13576287	PZBBIBNGFNMMLT-IMIIHFCZSA-N	476.508	2.307	0	40	JEAB	
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1	14736991	WNBRNYOGGBLWRT-UHFFFAOYSA-N	455.895	2.380	0	40	JEAB	
CNS(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1	15892666	UHJFQZUHZDGQEH-UHFFFAOYSA-N	467.569	2.030	0	40	JEAB	
CC(=O)Nc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)c1	16890560	VMQLDLYTUHJJRO-UHFFFAOYSA-N	461.453	2.343	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)cc2)CC1	18048514	SXMNWUJNTOYQPA-GOSISDBHSA-N	481.578	2.216	0	40	JEAB	
NC(=O)c1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	19042776	PTDIEUSCPFYXKF-UHFFFAOYSA-N	491.997	2.230	0	40	JEAB	
CN1C(=O)N(CC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)C(=O)C12CCCCC2	21630912	IKPAQKVKZHEYKN-UHFFFAOYSA-N	468.510	2.441	0	40	JEAB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCC(=O)N4)CC2)cc1	22652519	KHEMDOIJHBIFBM-UHFFFAOYSA-N	457.552	2.462	0	40	JEAB	
CCOC(=O)C1=C(CN(C)Cc2nc3ccccc3c(=O)[nH]2)NC(=O)N[C@@H]1c1ccc(OC)cc1	23867025	XBPPSNPWTQLBHB-JOCHJYFZSA-N	477.521	2.235	0	40	JEAB	
COc1ccc(COC[C@H](O)CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OC	25562755	BRNKEEXFTMYUEN-OAQYLSRUSA-N	478.611	2.205	0	40	JEAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC	26111991	OLCOPJRDNNDXPR-UHFFFAOYSA-N	481.596	2.420	0	40	JEAB	
COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCc2c[nH]c3ccccc23)cc1C	36589743	PPCHMKCHKYFAOI-IFMALSPDSA-N	462.593	2.257	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(c2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N)n2)C1	67336067	NWMVYZNEMAOWOI-GFCCVEGCSA-N	454.936	2.333	0	40	JEAB	
C[C@H](OC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102387012	DFRIGQFLCYNRJR-BSDSXHPESA-N	450.557	2.404	0	40	JEAB	
COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCCSc3nc(C)n[nH]3)cc2)c1	222735847	RMMMHJQMFGYOLP-UHFFFAOYSA-N	477.568	2.210	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223003685	SXYNSPWYWCFGGI-HXUWFJFHSA-N	478.590	2.300	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	223519216	VBXORXOXEDZNTF-GOSISDBHSA-N	461.584	2.405	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	224161968	WVSVXOZSGHXROU-UHFFFAOYSA-N	454.932	2.463	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	224377106	OQUURAHDOWBWPR-LJQANCHMSA-N	493.557	2.264	0	40	JEAB	
CN(C)c1cccc(OCC(=O)N2CCO[C@](COc3ccc(Cl)cc3)(CC(N)=O)C2)c1	585285494	KYEHRITYTNLZQV-HSZRJFAPSA-N	461.946	2.337	0	40	JEAB	
Cc1cn([C@@H]2CO[C@H](CNC(=O)/C=C/c3c[nH]c4ccccc34)[C@@H]3OC(C)(C)O[C@@H]32)c(=O)nc1O	643913503	YGENZOPYSGRMIB-BXJWIQTNSA-N	480.521	2.028	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2[C@H]1c1ccc(C)cc1	654876	GYCDNPNQITUCBI-NHFXJNLRSA-N	459.527	2.429	0	40	JEAB	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)ccc12	2122263	LHHPERHKQLMHSR-DEOSSOPVSA-N	480.517	2.413	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)CC2)cc1	2233649	RDYSOOSJWUMMMG-NRFANRHFSA-N	461.584	2.446	0	40	JEAB	
CC(C)(C)NC(=O)NC(=O)COC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F	2653448	ISHKWYBOZOEZGI-GOSISDBHSA-N	491.541	2.109	0	40	JEAB	
O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)NC(=O)[C@@H]1COc2ccccc2O1	3331615	QRXQPBZPXIMWOT-HNNXBMFYSA-N	488.905	2.311	0	40	JEAB	
O=C(c1cccc(OC(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3557163	SUKZEDYKWVYDKU-UHFFFAOYSA-N	454.451	2.206	0	40	JEAB	
CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N	4355762	FDFUJHSPTUAIDD-CQSZACIVSA-N	473.555	2.033	0	40	JEAB	
O=C1COc2ccc(C(=O)COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2N1	9129088	UYCSZPJCGLSNTC-KRWDZBQOSA-N	478.910	2.250	0	40	JEAB	
COc1cc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)ccc1OCC(=O)N1CCOCC1	9283843	WYQKBYKXBXWDOV-KRWDZBQOSA-N	468.506	2.067	0	40	JEAB	
CC(C)(C)NC(=O)CNC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1	9536654	JYUUXYDTUFMYCT-QGZVFWFLSA-N	473.599	2.144	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3COc4ccccc4O3)CC2)cc1	9666055	HHESLRGMEXPHCT-LJQANCHMSA-N	488.562	2.220	0	40	JEAB	
O=C(c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ncccn2)CC1	11774482	JKGLABUVXXDVET-UHFFFAOYSA-N	469.592	2.248	0	40	JEAB	
CN(C)CCCSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccccc3Cl)n12	12407559	OECIDXIPSVWGFV-UHFFFAOYSA-N	459.963	2.039	0	40	JEAB	
COCCNC(=O)CNC(=O)Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1	12584195	IULQQCRZIBATFU-UHFFFAOYSA-N	455.536	2.062	0	40	JEAB	
CCCN(C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12823913	DVNQADSMRIADRC-KRWDZBQOSA-N	479.512	2.102	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1OC	12893632	UNZPDNBUXAHTGB-MRXNPFEDSA-N	491.566	2.252	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)cc1	13015673	OWKJYDICKXLZST-UHFFFAOYSA-N	465.475	2.030	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2=O)c(OC)c1	14184844	UKOWBRPOOWCJBB-KGLIPLIRSA-N	456.451	2.356	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)c2c1	16596073	CIJSQOFTHUQKFM-NRFANRHFSA-N	485.562	2.073	0	40	JEAB	
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2nc(=O)c3ccsc3[nH]2)CC1	23107329	IQEDCFAYHOGUOZ-UHFFFAOYSA-N	471.608	2.476	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1	24988903	JXCZGIIXXAVOCD-OAHLLOKOSA-N	459.471	2.472	0	40	JEAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)C1=O	25052861	CAJYFFSOGNEBNO-VWLOTQADSA-N	490.472	2.344	0	40	JEAB	
Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc2)cc1C	32731565	HZWBXPVIPBHLAQ-UHFFFAOYSA-N	498.649	2.162	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(C)c(CC(N)=O)s2)cc1S(=O)(=O)N1CCCCC1	32871326	JDYVOYIFIUMCOP-UHFFFAOYSA-N	498.652	2.393	0	40	JEAB	
Cc1c(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(=O)n(-c2ccccc2)n1C	38850201	HHWHXCYWKLZSAA-SFHVURJKSA-N	476.942	2.304	0	40	JEAB	
C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)C1CCCCC1	39964455	KTRMOVDQWYJNSB-INIZCTEOSA-N	468.572	2.239	0	40	JEAB	
CC[C@H](CNC(=O)c1cc(S(=O)(=O)NCCOC)ccc1C)N1CCc2ccccc2C1	40081368	GHDUKCINPVOTTD-OAQYLSRUSA-N	459.612	2.486	0	40	JEAB	
C[C@@H](NC(=O)[C@@H](C)S(=O)(=O)Cc1ccc(S(=O)(=O)N2CCCC2)o1)c1ccccc1	40121930	XLPKPLGFMIHRLA-HZPDHXFCSA-N	454.570	2.245	0	40	JEAB	
C[C@H](O)[C@H](NC(=O)c1cc(Cl)ccc1F)C(=O)OCC(=O)NCc1cccc(Cl)c1	48340126	GAKJPVOCYJVKOE-VOJFVSQTSA-N	457.285	2.471	0	40	JEAB	
OC[C@@H](c1ccc2c(c1)OCO2)N(CCc1nnc2ccccn12)C[C@H](O)c1ccc2c(c1)OCO2	62577279	WXKPJYMZBOBKQH-PMACEKPBSA-N	490.516	2.498	0	40	JEAB	
O=C(NCc1ccccn1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	113491165	VBRYNLHJJUQPDB-ZEQRLZLVSA-N	484.556	2.186	0	40	JEAB	
COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@@H]([C@@H]4C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]43)[C@@H]21	170612500	AMHLPLJMBFYLMX-IYTYIRHGSA-N	486.571	2.391	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)N[C@H](C)c1ccc(OC)c(OC)c1)c1ccc2c(c1)OCO2	216285646	SSOWZNMSMYHCQP-CQSZACIVSA-N	450.513	2.466	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1ccc(F)c(Cl)c1	224721154	ZVGSMHBJGRHGSS-UHFFFAOYSA-N	469.966	2.394	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCCSc1nc(-c2ccccc2)n[nH]1)Cc1ccc(F)cc1	226062459	DXWKJFVOHIYMTA-UHFFFAOYSA-N	463.560	2.281	0	40	JEAB	
COCc1nc2ccccc2n1CC(=O)N1[C@H](C(=O)N(C)C)C[C@H](NC(C)=O)[C@@H]1c1ccccc1	257245795	IRCOTIVPMPDREC-XTJBDQBJSA-N	477.565	2.118	0	40	JEAB	
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@@H]56)[C@@H]43)n2)n1	263586705	XBHLQNASQHHHMR-IMIIHFCZSA-N	462.598	2.467	0	40	JEAB	
COc1ccc(-c2nnc(CN(C)C(=O)CN(C)S(=O)(=O)c3ccccc3)o2)cc1OC	408714472	RKPJKYCODMSFRE-UHFFFAOYSA-N	460.512	2.033	0	40	JEAB	
CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I	409133023	LYOXIQVROZLGSN-WUXMJOGZSA-N	491.259	2.354	0	40	JEAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	409205724	FHWZHGXTCLSCLI-SFHVURJKSA-N	489.594	2.215	0	40	JEAB	
CCOCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	409389740	RRNZFFXZIBLEND-UHFFFAOYSA-N	464.584	2.480	0	40	JEAB	
CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)C12CN(Cc1cnc3ccccn13)C2	1549174476	JPVCUIZWTLICDB-DEOSSOPVSA-N	473.577	2.396	0	40	JEAB	
CN(C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)[C@@H]1CCS(=O)(=O)C1	3343065	QXXGOAVXLDVUSM-ZCFIWIBFSA-N	450.127	2.498	0	40	JEAB	
COc1cc(/C=C/C(=O)OCC(=O)NC(=O)[C@H]2COc3ccccc3O2)ccc1OC(F)F	3367512	FFMHCSIZXGFPKL-PDFOZTTASA-N	463.389	2.336	0	40	JEAB	
CCOCCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O	3957856	XPMMVMWXOMMPRD-VWLOTQADSA-N	483.565	2.473	0	40	JEAB	
CCCn1c(N)c(C(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)c(=O)[nH]c1=O	9126163	BJCOPAQAYHWVHV-LBPRGKRZSA-N	492.005	2.361	0	40	JEAB	
Cn1c(-n2ncc(NCCc3ccc(S(N)(=O)=O)cc3)c(Cl)c2=O)nc2ccccc21	9130521	UDGOKHWUSPIMRL-UHFFFAOYSA-N	458.931	2.075	0	40	JEAB	
O=C(COCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9337457	WDEKUDCFMDVUGO-UHFFFAOYSA-N	489.575	2.117	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2nc3ccccc3s2)CC1	9391389	CUXYFCBIEIDWKN-UHFFFAOYSA-N	472.592	2.280	0	40	JEAB	
CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)CC1	9415332	FMRKRBUUUQOOGM-UHFFFAOYSA-N	486.554	2.201	0	40	JEAB	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1ccccc1N1CCCC1	9470779	CKAMIHPSDHGZDH-UHFFFAOYSA-N	474.602	2.391	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1CC	9663510	ZGQJRRJPDGSKDT-UHFFFAOYSA-N	495.627	2.326	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccccc2)cc1C	10301692	OOXSZPGIDNBGAV-UHFFFAOYSA-N	473.595	2.309	0	40	JEAB	
O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	12594997	OQZNIBSUTIISHH-ZRDIBKRKSA-N	477.590	2.361	0	40	JEAB	
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)C(=O)NC2CCCC2)c2cccnc2)o1	12641032	WUUONXSRGXKBLD-CTNGQTDRSA-N	454.527	2.411	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccccn1	13626224	RNMUCGODUXFNBZ-SPEDKVCISA-N	490.601	2.469	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)N(C(C)=O)c4ccccc43)c2=O)=N[C@@H]1c1ccccc1	13739207	YHNKJPWXSALCBC-SADKCHQCSA-N	487.537	2.171	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCN(C(=O)C4CC4)CC3)cc2)cc1	14083746	LXGIVAXNWDOYEV-UHFFFAOYSA-N	471.579	2.280	0	40	JEAB	
COc1cccc(NC(=O)[C@@H](C)OC(=O)[C@H](NC2=NS(=O)(=O)c3ccccc32)C(C)C)c1	14242915	RSCQRCIZEPAATJ-AUUYWEPGSA-N	459.524	2.329	0	40	JEAB	
O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N1CCN(C(=O)c2cccs2)CC1	19355548	TUZNRNJUSZYIRG-UHFFFAOYSA-N	476.605	2.385	0	40	JEAB	
COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCOCC2)cc1	19556004	RVFPFOWPCITSKA-HSZRJFAPSA-N	492.536	2.010	0	40	JEAB	
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCOCC3)cc2c1	19563425	WSGXWFVMUCAIDT-NRFANRHFSA-N	450.474	2.132	0	40	JEAB	
Cc1cc(C)cc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c1	19821010	PEGSQBUROJFMCT-HSZRJFAPSA-N	498.027	2.435	0	40	JEAB	
CCN(C(=O)COC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1	21474985	IYGSAYKNEMDLLJ-HNNXBMFYSA-N	492.575	2.196	0	40	JEAB	
COc1ccccc1C(=O)NCCC(=O)Nc1cc(C(C)(C)C)nn1[C@@H]1CCS(=O)(=O)C1	22406988	LESPLHHYWLDLIJ-OAHLLOKOSA-N	462.572	2.307	0	40	JEAB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c(C)c1	22609518	SLRAIPOHMSOJHR-HSZRJFAPSA-N	498.027	2.435	0	40	JEAB	
Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1Cl	23109923	XJMSHTLSZUTMQB-UHFFFAOYSA-N	470.961	2.049	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)[C@@H]1CC(=O)N(C2CCCC2)C1	23115679	SEMVNEHUUZMNIX-GOSISDBHSA-N	490.626	2.037	0	40	JEAB	
O=C1/C(=C/NC[C@H]2CCCO2)c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1	25561395	AYYNLWFOQVMCLE-BFWROUECSA-N	497.573	2.004	0	40	JEAB	
Cc1ccc(C)c(OCCOC(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1	32947145	CVEOYFFBVXEGGA-SFHVURJKSA-N	467.565	2.005	0	40	JEAB	
CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)NCCC4=CCCCC4)c(=O)c3s2)C1	33141278	PIOODVBGGNIHPL-KRWDZBQOSA-N	472.615	2.212	0	40	JEAB	
O=C(O)/C=C/C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(Cc4ccncc4)CC3)c[nH]c2c1	36352715	YJTRPHZOZLSCIA-OSFWOZTASA-N	463.494	2.086	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(C)c(C)c2)CC(=O)N3)CC1	38828269	QLIOIBCOCTYYBY-QGZVFWFLSA-N	467.526	2.231	0	40	JEAB	
COc1ccc(C(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)cc1S(=O)(=O)NC1CC1	40089582	SBXOCDRNHKBNCU-INIZCTEOSA-N	463.600	2.247	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCCCC(=O)Nc2ccc(Cl)cc2)c1	40156008	AEYYUFWZQJHSKX-UHFFFAOYSA-N	482.990	2.067	0	40	JEAB	
COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	49030513	DZEVIAZBVVKDNG-UHFFFAOYSA-N	480.491	2.044	0	40	JEAB	
COc1cc(NC(=O)Cn2nc3cc(C)nc(N4CCc5ccccc5C4)n3c2=O)cc(OC)c1	57505897	HZJYLLWJDUQPQF-UHFFFAOYSA-N	474.521	2.418	0	40	JEAB	
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)C1	67218722	RNUYGKPGMCAHLR-CYBMUJFWSA-N	477.489	2.294	0	40	JEAB	
CCCCn1c(=O)n(CC(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c(=O)c2c1nc(CO)n2CCC	102402661	RXJONEVIPBDIBR-BRSBDYLESA-N	459.591	2.003	0	40	JEAB	
COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1	223842091	GORMXCQZUCKVCO-GJZGRUSLSA-N	454.570	2.131	0	40	JEAB	
COC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1	254794865	GQEZGIOHIYZUJK-GOSISDBHSA-N	454.529	2.256	0	40	JEAB	
CCCc1cnc(Nc2ccnc(C3CCN(C(=O)[C@@H]4CNCCN4C(C)=O)CC3)n2)s1	585263170	PIZLSETXDIFGDF-SFHVURJKSA-N	457.604	2.156	0	40	JEAB	
C[C@@]1(c2ccc(OCC(N)=O)cc2)NC(=O)N(Cc2cc(=O)oc3cc4c(cc23)CCC4)C1=O	3427186	BMPGPRMYEBXTEJ-VWLOTQADSA-N	461.474	2.113	0	40	JEAB	
CCSC(COC(C)=O)(SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	5699618	QSLUARNVKMBYJK-QRVBRYPASA-N	496.600	2.110	0	40	JEAB	
CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1nc2ccccc2c(=O)[nH]1	9328060	FUHKUWBZXFLWFV-UHFFFAOYSA-N	464.507	2.486	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccc(F)cc3)CC2)cc1	9435270	SOFUFYLVBYLJFA-INIZCTEOSA-N	477.558	2.056	0	40	JEAB	
Cc1cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](C)O)c(C)n1Cc1ccco1	9455245	CWEHEXDMSHETOH-AOMKIAJQSA-N	492.525	2.339	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCCOc3cccc(Cl)c3)c2)CC1	9464810	QNGYAJPFDIZFIZ-UHFFFAOYSA-N	466.943	2.429	0	40	JEAB	
Cc1ccccc1-n1nnnc1SCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	9514909	QJRAXFPKCGKOKM-LFIBNONCSA-N	484.607	2.208	0	40	JEAB	
C[C@@H]1CN(Cc2ccccc2)c2nc3c(c(=O)n(CC(=O)OCc4ccccc4)c(=O)n3C)n2C1	9519126	LDLUQNXWFAFZJV-GOSISDBHSA-N	473.533	2.296	0	40	JEAB	
COc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1OC	9674758	DMYMRBUWHAYZSQ-QZTJIDSGSA-N	488.298	2.398	0	40	JEAB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	9798289	MFOYJPOSGQWQLP-KRWDZBQOSA-N	470.551	2.043	0	40	JEAB	
COc1cccc(-n2nnc3c(N4CCN(C(=O)[C@H](C)Oc5ccccc5)CC4)ncnc32)c1	9850979	YJVNXOXCZGGZJT-KRWDZBQOSA-N	459.510	2.335	0	40	JEAB	
CCOc1ccc(CN(C)C(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)cc1	11239056	CYCRLQYGDWEOFC-UHFFFAOYSA-N	475.549	2.485	0	40	JEAB	
Cc1ccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)N2CCCC2)cc1	11903932	MGBAXTVISCTYPL-NRFANRHFSA-N	477.608	2.177	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c1	12528859	FUCUSNUSKIZAIL-UHFFFAOYSA-N	468.948	2.002	0	40	JEAB	
COc1cc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCC4=O)cc3)C2=O)cc(OC)c1OC	14162272	DLNHAGWMTZAQLU-RUZDIDTESA-N	496.520	2.245	0	40	JEAB	
O=C(COc1cccc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc12)NC[C@H]1CCCO1	15390691	GPYUKJZMJGVDSH-LJQANCHMSA-N	464.522	2.464	0	40	JEAB	
COc1ccc(NC(=O)C(=O)NCCc2ccc(S(=O)(=O)NC(C)C)cc2)cc1Cl	22229280	VRWBGRRRVPGMPP-UHFFFAOYSA-N	453.948	2.333	0	40	JEAB	
COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc(OC)c1C	24111707	IAHGUQGJSAASRL-UHFFFAOYSA-N	461.540	2.151	0	40	JEAB	
CN(CC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)S(=O)(=O)c1ccc2ccccc2c1	35380128	JSEBUIZMEBVSJZ-UHFFFAOYSA-N	486.638	2.007	0	40	JEAB	
O=C(C[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O)NCCN1CCN(c2cccc(Cl)c2)CC1	63708013	GRJFYRVNIHVTAT-FQEVSTJZSA-N	497.024	2.336	0	40	JEAB	
COc1cc(NC(=O)Cn2c(-c3ccccc3)nc(C)c(CCO)c2=O)cc(OC)c1OC	67300328	NBMMRYVSZXRGID-UHFFFAOYSA-N	453.495	2.418	0	40	JEAB	
Cn1c(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c(O)c1CN1CCc2ccccc2C1	96113828	UCGOKQRIMIPUEN-KNQAVFIVSA-N	472.589	2.430	0	40	JEAB	biogenic
CCOC(=O)/C=C1/SCC(=O)N1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	96514043	XWFGIUCFSMOVJB-VCHYOVAHSA-N	473.473	2.460	0	40	JEAB	
CCOC(=O)/C=C1/SCC(=O)N1CCSc1nnc(-c2ccc(OC(F)F)cc2)n1N	96915660	KYKFAOPBFMSFFX-NTEUORMPSA-N	471.511	2.332	0	40	JEAB	
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCC(=O)OC	214669464	SZQBZCDZABSUQZ-MHWRWJLKSA-N	498.941	2.186	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	222572804	CKRZRVOUDUKABS-INIZCTEOSA-N	451.976	2.432	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	223476326	HRMIGSOGQJENRD-FQEVSTJZSA-N	475.611	2.366	0	40	JEAB	
O=C1CCCN1CCOc1cccc(C(=O)N2C[C@H](O)[C@H](Cc3ccnc4cccnc34)C2)c1	257267987	MJTTYSZFFWSMTD-OFNKIYASSA-N	460.534	2.307	0	40	JEAB	
Cn1c(=O)oc2cc(NC(=O)CN3CC[C@@]4(CCCN4CCc4ccccc4)[C@@H](O)C3)ccc21	257276568	NUICGOYOEHHCFG-OZXSUGGESA-N	464.566	2.214	0	40	JEAB	
CNc1cc(N2CCC[C@@](O)(CNC(=O)c3ccc(OCCN4CCCCC4)cc3)C2)ncn1	257338888	YZHQSNTVVKGFIN-RUZDIDTESA-N	468.602	2.144	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCCN3CCOCC3)CC2=O)cc1	408572878	AIGKBKXIXVTXPU-IBGZPJMESA-N	480.565	2.139	0	40	JEAB	
COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)ccc1Cl	408693317	NUMFHGCSHUAUKJ-UHFFFAOYSA-N	468.915	2.408	0	40	JEAB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1	409266863	RVIBPIRTPSMCKQ-MRXNPFEDSA-N	481.596	2.273	0	40	JEAB	
CN1CCC2(CCCCN(C(=O)COc3cccc(Cl)c3)CC[C@H](O)[C@H](O)COC2=O)CC1	643580680	LBFAECOZWQNSLA-LEWJYISDSA-N	483.005	2.098	0	40	JEAB	
CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCC)CC(=O)N[C@@H](CC(C)C)C1=O	643913439	XPMKYOJBTRDSAI-SFTDATJTSA-N	488.629	2.253	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(F)cc4)[C@@H]3SC2)s1	2803248	FYUYXOOXBHSMOD-WBMJQRKESA-N	466.541	2.130	0	40	JEAB	
CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1	8692651	RERITVUWOCVJMY-UHFFFAOYSA-N	471.004	2.001	0	40	JEAB	
COc1cc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C(C)C)ccc1OCC(=O)N1CCOCC1	9349245	SOXTWNQSGVYPHA-UHFFFAOYSA-N	494.548	2.220	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCc2ccccc2)c(C)c1	9576990	DVBDGDFVVAGGLW-QFIPXVFZSA-N	487.622	2.214	0	40	JEAB	
C[C@@H](NC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1ccc2c(c1)OCCO2	9645128	XXSBIRJXVLXGPG-OAHLLOKOSA-N	472.567	2.405	0	40	JEAB	
CC(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)Oc2ccccc21	9915516	QDJKOVGMBPXXEO-LJQANCHMSA-N	453.480	2.030	0	40	JEAB	
CCCCCCc1nc(S[C@@H](C(=O)NC(N)=O)C(C)C)c2c(=O)n(C)c(=O)n(CCC)c2n1	9959832	HXNCWCSLPDSCJN-MRXNPFEDSA-N	478.619	2.335	0	40	JEAB	
COc1ccc2nc(SCC(=O)c3c(N)n(Cc4ccccc4)c(=O)n(C)c3=O)[nH]c2c1	9982647	DIEABSNROJNAHQ-UHFFFAOYSA-N	451.508	2.037	0	40	JEAB	
C[C@@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC(=O)NCCc3ccccc3)c3ccccc32)C[C@@H](C)O1	10460736	ZTFHJBNMFUGXQU-WOJBJXKFSA-N	497.617	2.410	0	40	JEAB	
CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C5CC5)nc4n(C)c3=O)c2c1	12412305	CRKXNURAOMSUMJ-UHFFFAOYSA-N	477.473	2.313	0	40	JEAB	biogenic,in-vitro
Cc1nnc(SCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)n1-c1ccccc1	12555038	ASCHROVDCKNTSU-UHFFFAOYSA-N	481.607	2.082	0	40	JEAB	
COCCn1cnc2c1c(=O)n(CC(=O)N(Cc1ccccc1)C1CC1)c(=O)n2Cc1ccccc1	12602880	VMTSCNIIAFKHTQ-UHFFFAOYSA-N	487.560	2.246	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	12690609	ZIDPDNDSBIRAMP-FQEVSTJZSA-N	465.597	2.427	0	40	JEAB	
CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cs1	12973141	MLJFYEKMTXJGTG-DUIUGDAFSA-N	474.608	2.172	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	13041938	IRHPGGICIQKACJ-LJQANCHMSA-N	488.610	2.222	0	40	JEAB	
O=C(CN(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1	13503198	XUJHRWVLUQJMPG-IBGZPJMESA-N	497.976	2.081	0	40	JEAB	
Cc1nn(-c2ccccc2)cc1C(c1c(N)[nH]c(=S)[nH]c1=O)c1c(N)[nH]c(=S)[nH]c1=O	13545744	VWEXMKMUCPAKHD-UHFFFAOYSA-N	454.541	2.017	0	40	JEAB	
COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(C(=O)OC)c1	16189953	VKJRCAMFYCVTEB-UHFFFAOYSA-N	476.507	2.062	0	40	JEAB	
Cc1cccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1C	16350080	QROMUQDIWLGQRG-UHFFFAOYSA-N	473.595	2.052	0	40	JEAB	
CCNC(=O)c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)ccc1OC	20493735	LGDKZCNJPYIVIO-UHFFFAOYSA-N	497.595	2.039	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)N(C)c1ccccc1	21185254	BSLGRDGWKISRDR-QGZVFWFLSA-N	488.562	2.453	0	40	JEAB	
O=C(NCc1ccccc1CN1CCOCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	22202904	MBPTWKUMNWYWLF-NRFANRHFSA-N	475.586	2.375	0	40	JEAB	
COc1cc(COC[C@@H](O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC	22915499	MWKONKYKMAZZIA-FQEVSTJZSA-N	474.554	2.136	0	40	JEAB	
Cc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1C	22933931	FECNKICXDAISMH-UHFFFAOYSA-N	458.628	2.252	0	40	JEAB	
O=C(CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)Nc1ccc2[nH]c(=O)[nH]c2c1	23967880	RIGFCPATBKOZNZ-UHFFFAOYSA-N	497.556	2.317	0	40	JEAB	
CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)CC(=O)Nc1ccc(OC)cc1	24816567	ZHEGZPFEFJGADX-LJQANCHMSA-N	472.567	2.390	0	40	JEAB	
C[C@@H](C(=O)NC[C@H](C)c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	25402717	VJDUOVSEHYWWPI-PMACEKPBSA-N	487.622	2.463	0	40	JEAB	
CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCCN1CCN(c2ncccn2)CC1	29278412	NMOBOUQFYFILQS-SQGNYKRJSA-N	482.673	2.462	0	40	JEAB	
CCCCn1c(COC(=O)[C@H]2CCCN(C(C)=O)C2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	32850455	CTSNSHPRKKPNNT-IBGZPJMESA-N	481.553	2.036	0	40	JEAB	
CC(C)[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	33937245	OLSZLJNUQFTOGT-XXBNENTESA-N	498.584	2.047	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3cccc(Cl)c3)CC1)n2Cc1ccccc1	56952596	QNXPMZXFYWDMQQ-UHFFFAOYSA-N	464.957	2.447	0	40	JEAB	
C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCc1nnnn1-c1ccc(S(C)(=O)=O)cc1	95954524	BKOOGQHJISWZPD-ZDUSSCGKSA-N	493.542	2.009	0	40	JEAB	
CSCC[C@@H]1NC(=O)c2cc(NC(=O)CCn3cnc4ccccc4c3=O)ccc2NC1=O	96221185	TUYPHVQFPAAMLX-IBGZPJMESA-N	465.535	2.229	0	40	JEAB	biogenic
CCOC(=O)c1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@@H]21	101169570	WRUIBFRMSNSWCK-QZTJIDSGSA-N	457.393	2.073	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CCCn3cccn3)CC[C@@H]2Oc2ccccc2)CC1	257217337	CYNIGZOIOLJVIT-GMAHTHKFSA-N	453.587	2.124	0	40	JEAB	
COc1ccc(C(=O)NS(=O)(=O)c2ccccc2Br)cc1CN1CCOCC1	257267315	MGTHIBKIBKGIQP-UHFFFAOYSA-N	469.357	2.409	0	40	JEAB	
CCN(CC)CCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Br)cc1	575425138	YAEOYHLEXWMZSX-MRXNPFEDSA-N	467.451	2.359	0	40	JEAB	
CCOC(=O)N1CCC(N2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)c(C)c3)C2)CC1	585284270	WLRXXFLVZCQRQD-QHCPKHFHSA-N	451.539	2.029	0	40	JEAB	
CC(C)[C@@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1C(=O)O	1772591819	QWDGHKYGPIHCIE-VQTJNVASSA-N	453.495	2.475	0	40	JEAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	3247934	JCNMGRVOQBJIII-UHFFFAOYSA-N	469.441	2.325	0	40	JEAB	
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)[C@H]1COc2ccccc2O1	9403243	JNHNKOCYGBXLQL-JOCHJYFZSA-N	473.551	2.086	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)sc(C)c1C	9464647	RVNAVPAOHAVEBA-UHFFFAOYSA-N	493.563	2.152	0	40	JEAB	
COc1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1S(=O)(=O)N1CCCC[C@H]1C	9582934	RODWRRVZKOOJEJ-OAHLLOKOSA-N	472.523	2.178	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)CC1	9820140	PEVBGUVXGFYCTR-UHFFFAOYSA-N	458.902	2.086	0	40	JEAB	
O=C(Cc1cccc2ccccc12)NCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	12751968	KLGXNFDZALLZKD-DEOSSOPVSA-N	473.529	2.009	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(C(=O)O)c1	13193038	JFVZZDWDGWNNBJ-UHFFFAOYSA-N	467.975	2.490	0	40	JEAB	
CCC[C@H](C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	13502999	HHGYHKNDKODVBT-RBBKRZOGSA-N	495.642	2.209	0	40	JEAB	
COc1ccc(CCNC(=O)c2cc(OC)c(OC)cc2N(C)S(C)(=O)=O)cc1OC	13582539	MDDJHKRTGMYPFU-UHFFFAOYSA-N	452.529	2.089	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC	14928770	AMEJKXGJSKFTIH-CQSZACIVSA-N	488.031	2.430	0	40	JEAB	
O=C(NC1CC1)c1cc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)nc2ccccc12	17276003	QKWNLXKUDCXJLS-MRXNPFEDSA-N	459.593	2.397	0	40	JEAB	
CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	20483421	HYQZFZIKSHLOEX-UHFFFAOYSA-N	459.568	2.487	0	40	JEAB	
COc1cc(C(=O)N2CCN(C)CC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC	22254607	DLXXWQQKJUDEML-UHFFFAOYSA-N	465.547	2.197	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)NC(=O)N[C@H]1CC	24196844	LPUBXQJIQKNUKH-INIZCTEOSA-N	499.973	2.190	0	40	JEAB	
O=C(CN(Cc1cccnc1)C(=O)CN1C(=O)C(=O)c2ccccc21)Nc1ccc2c(c1)OCO2	25185631	UQLUZUKNWZFFGC-UHFFFAOYSA-N	472.457	2.007	0	40	JEAB	
O=C(O)CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2c1	213098711	PZZBPKXEDYSWOH-IYPVNNRCSA-N	478.505	2.378	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)c1C	224346648	XBGQLSLKGHFZLR-UHFFFAOYSA-N	468.597	2.454	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	225389815	JPHPXNIEFJDPOY-HNNXBMFYSA-N	498.001	2.287	0	40	JEAB	
COc1ccc(CN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)[C@@H](C)C(=O)NC(C)C)cc1	225675405	PFSMIJHTBGWPID-IBGZPJMESA-N	490.626	2.250	0	40	JEAB	
C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H](c5ccc(N(C)C)cc5)c5sc(=O)[nH]c5S[C@H]43)[C@H]2C1=O	253618427	FBHZBLHSTRRTPG-KIFZKLLCSA-N	499.614	2.449	0	40	JEAB	
CN(C)CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1	257311023	UHPRGCLISRGCNW-HSZRJFAPSA-N	451.011	2.053	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1	260731136	CPGDGIJTOWSRMS-HXUWFJFHSA-N	462.524	2.063	0	40	JEAB	
Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)c1	408581721	UCWFWKBDJMJOIL-NRFANRHFSA-N	494.592	2.122	0	40	JEAB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	408672767	ZWWZJXXKFDEPOY-TXDMSJPOSA-N	456.495	2.155	0	40	JEAB	
COc1cc(CNC[C@]2(O)CCN(c3cc(N(C)C)ncn3)C2)ccc1OCCN1CCC(C)CC1	585270939	CNDAJLLFBDQHOD-HHHXNRCGSA-N	498.672	2.393	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(Br)c3C)CC2)cc1	8397233	JGADHCWZZZBLPB-UHFFFAOYSA-N	469.405	2.494	0	40	JEAB	
O=C(CSc1ccc(Cl)nn1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	8780339	AQRWNCPVIYJKKR-UHFFFAOYSA-N	498.030	2.482	0	40	JEAB	
CCOCCCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1	9191176	JNFAYVYPJITJKN-QGZVFWFLSA-N	475.567	2.392	0	40	JEAB	
Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1	9282825	ICNDDGSQIUJCRO-UHFFFAOYSA-N	499.545	2.320	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1nn(-c2ccc(F)cc2)ccc1=O	9410910	UHHHIAKKHCNFLB-UHFFFAOYSA-N	466.454	2.215	0	40	JEAB	
Cn1c(=O)c2c(SCC(=O)Nc3nccs3)nc(-c3ccccc3F)nc2n(C)c1=O	9517591	JJYKQVHPZZOQIG-UHFFFAOYSA-N	458.500	2.021	0	40	JEAB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O	9669895	CRSNCZFGTKNJAC-JOCHJYFZSA-N	462.428	2.102	0	40	JEAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@@H]1CCNC(=O)C(=O)NCCc1ccco1	9750103	PCNBMCZISAOQDE-GOSISDBHSA-N	465.547	2.136	0	40	JEAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3cccc(C)c3)CC2)c(OC)c1	13085375	ZURPFLCZUBOKPQ-HSZRJFAPSA-N	467.566	2.480	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H]1COc2ccccc2O1	13134958	JZRGUUUINJDMBG-OAQYLSRUSA-N	462.524	2.273	0	40	JEAB	
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	13163272	NPEFKHOBPAZADZ-HXUWFJFHSA-N	468.579	2.187	0	40	JEAB	
CN(C)S(=O)(=O)c1ccccc1CNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3	14363753	PKQZQOGNZYOGMP-UHFFFAOYSA-N	474.608	2.294	0	40	JEAB	
COC(=O)c1cc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@H]3N2C(=O)c2ccco2)cc(C(=O)OC)c1	14608527	NVYHLQYJUGRNDM-IPMKNSEASA-N	497.504	2.133	0	40	JEAB	
CN(CC(=O)NC1CC1)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1	19297227	NJFUCPVVCZPNNA-UHFFFAOYSA-N	473.526	2.450	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccc(OC)c(OC)c2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	19529499	MPENJQIIHZLFIZ-AIFLQVKLSA-N	468.506	2.484	0	40	JEAB	
CN1CCN([C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C2CCCCC2)CC1	19589837	GNHWBZRNKUCSCP-OAQYLSRUSA-N	451.531	2.085	0	40	JEAB	
COc1cc2c(cc1OC)CN([C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1)CC2	19797294	GGTWOEVPXKDINM-RXVVDRJESA-N	486.011	2.355	0	40	JEAB	
Cc1ccc([C@H](CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C)cc2)N(C)C)cc1	19819013	BPSUARILJRTBBX-FKBYEOEOSA-N	450.626	2.135	0	40	JEAB	
O=C1C[C@@H](N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(F)cc1	21817720	YCUNOVMGKVSLPH-GOSISDBHSA-N	485.459	2.483	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CNC(=O)c2cccc(C)c2)ccc1C	23078348	LKHWNQLRMMSRIO-UHFFFAOYSA-N	475.567	2.246	0	40	JEAB	
O=C(/C=C/c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	23882540	NRIQDOKUSJEBCU-OUZREKFBSA-N	480.590	2.258	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3OCC(F)(F)F)CC2)cc1	24553779	LDMMGRCBGWIZPG-UHFFFAOYSA-N	459.446	2.178	0	40	JEAB	
CCOc1ccc(Br)cc1S(=O)(=O)N1CCCN(CC(=O)N2CCCC2)CC1	24750124	QRYLGZBRNKXAAH-UHFFFAOYSA-N	474.421	2.167	0	40	JEAB	
Cc1cc(NC(=O)[C@@H](C)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)no1	24843429	ZQLJZZZJQADZOJ-SJORKVTESA-N	493.586	2.034	0	40	JEAB	
NS(=O)(=O)c1cccc(NC(=O)CCN2CCN(CCOc3ccc(Cl)cc3)CC2)c1	28884294	KSEWBQKXUFGIRF-UHFFFAOYSA-N	466.991	2.013	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)NC(=O)N[C@@H]1C	32747367	OWADTXRREPJDEE-OAHLLOKOSA-N	493.582	2.315	0	40	JEAB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(Cn3nnc4ccccc4c3=S)CC2)c1	32932627	DODQSEUHZZUPDC-UHFFFAOYSA-N	461.569	2.142	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc(N2CCOCC2)cc1	34852022	MEALWECUEUTODK-VXLYETTFSA-N	470.595	2.080	0	40	JEAB	
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(CC(=O)Nc3cccc(C)c3)nc12	48988871	XYLCARWUULPIKS-KRWDZBQOSA-N	476.537	2.063	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3cccc(Cl)c3)CC1)n2Cc1ccccc1	57015984	QNKCYRFVCIAPFT-UHFFFAOYSA-N	464.957	2.447	0	40	JEAB	
O=C([C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1)N1CC(=O)N(CCc2ccccc2)C(=O)C1	57416651	QQPNXXPEMRWLQR-MRXNPFEDSA-N	457.889	2.272	0	40	JEAB	
COc1ccc(-c2noc(CN3N=N[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]43)n2)c(OC)c1	101271000	GUXGBPUKLIJWBU-QZTJIDSGSA-N	452.402	2.386	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O	222888615	VJUOMWAMPKQTSH-INIZCTEOSA-N	451.976	2.312	0	40	JEAB	
CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	222912367	AJVDAGYPKZMWLR-MRXNPFEDSA-N	451.976	2.166	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	223211050	FTRXRBBCKRIGDE-FQEVSTJZSA-N	465.547	2.154	0	40	JEAB	
COc1ccc(N(CCCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(C)(=O)=O)cc1	224107720	JUTNKJLYIHLZSR-UHFFFAOYSA-N	489.594	2.315	0	40	JEAB	
CCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc21	225727967	XYOIYFXYTCIQJX-UHFFFAOYSA-N	495.648	2.477	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	227142303	MPENJQIIHZLFIZ-QTDDQOEGSA-N	468.506	2.484	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)c3ccc(O)nc3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	257238816	HMQZPVMRGIFUDM-MNKNUPNUSA-N	469.582	2.055	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1cccc(Br)c1	260905838	SVXQXDUIMXPISV-HNNXBMFYSA-N	455.330	2.171	0	40	JEAB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)C1	408713793	XKPUTULESZOBSH-OAHLLOKOSA-N	450.488	2.280	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)c3ccccn3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	1848354885	GTKPSIWDBOEOKG-RZQCXYSXSA-N	453.583	2.349	0	40	JEAB	
Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	667466	XOCWGJWIBPQHMZ-UHFFFAOYSA-N	450.568	2.186	0	40	JEAB	
O=C(COC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N[C@@H]1CCCc2ccccc21	9465936	CNYHEPVEQKUNJX-HXUWFJFHSA-N	488.562	2.253	0	40	JEAB	
Cc1cccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCc3ccccc3)CC2)c1	9714483	KUOADVIDNMNMBT-UHFFFAOYSA-N	458.566	2.297	0	40	JEAB	
O=C(NCCc1ccc(F)cc1)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	9743035	YKNYDQVUZFLSFH-FQEVSTJZSA-N	461.559	2.234	0	40	JEAB	
COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Br)c1OCC(N)=O	9891862	QWJOXLSWWXTTGQ-UHFFFAOYSA-N	494.342	2.469	0	40	JEAB	
O=C(NCc1ccccc1Cn1cccn1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	10234798	LHXMBZLJAKYNDK-UHFFFAOYSA-N	496.589	2.420	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)nc1	10350822	VAKPNHXBYIJZAA-UHFFFAOYSA-N	465.525	2.059	0	40	JEAB	
COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)Cc1ccc(Cl)cc1)CC2	10705480	HNOZULUCFLMXCE-UHFFFAOYSA-N	452.960	2.404	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1	12777433	DTDLDIRRSZVWTO-IFXJQAMLSA-N	475.523	2.033	0	40	JEAB	
CCOc1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1S(=O)(=O)N1CCCC1	13117110	OFMKMFHIVULABE-ROUUACIJSA-N	475.567	2.150	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)C1	13129132	XSSOQMPDACWODQ-IYBDPMFKSA-N	480.612	2.354	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)N[C@H]1c1ccccc1OC	13552505	MWJMXDNFEKYKCZ-YADHBBJMSA-N	450.539	2.219	0	40	JEAB	
Cc1sc2nc(CSCC(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)[nH]c(=O)c2c1C	14136907	QYVGAZXUQJONNH-UHFFFAOYSA-N	463.585	2.367	0	40	JEAB	
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1	14181464	TYWJCUCOLCITNZ-UHFFFAOYSA-N	499.699	2.105	0	40	JEAB	
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccccc2OC(F)F)c(=O)[nH]c1=O	14506493	UJSBRZKDUMYOPO-UHFFFAOYSA-N	460.437	2.214	0	40	JEAB	
CNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCCC3	19796955	PIXQBQBFFWNLNF-LBPRGKRZSA-N	450.586	2.454	0	40	JEAB	
O=C1C[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(nc(N3CCOCC3)[nH]c2=O)N1	22610492	BJEIPPQVTDLUMZ-JTQLQIEISA-N	471.823	2.343	0	40	JEAB	
COc1ccc([C@@H](CNC(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)N2CCOCC2)cc1	22686976	LOQOHACUQDDFRI-LJQANCHMSA-N	477.945	2.025	0	40	JEAB	
Cc1cc2nc(C)c(CCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(C)n2n1	23542791	GDVRSWBIMIOJPM-QFIPXVFZSA-N	463.538	2.098	0	40	JEAB	
CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1	23605989	RKHDFNLCQDQVRF-XOBRGWDASA-N	467.551	2.035	0	40	JEAB	
O=C(NC1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1)c1ccc(F)cc1	25214460	TYQYVJUCFZNPLN-UHFFFAOYSA-N	452.280	2.332	0	40	JEAB	
COC(=O)C[C@H](NC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc(Cl)c1Cl)C(=O)OC	31806976	YECWUUMZBGMGCB-GUYCJALGSA-N	455.298	2.478	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)CC1	32854766	SZBFPQRJOSGHRR-UHFFFAOYSA-N	483.974	2.476	0	40	JEAB	
COc1c2c(c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c3c1OCO3)CCN(C)C2	40309618	FHLYMVHNUIRYIE-UHFFFAOYSA-N	463.531	2.062	0	40	JEAB	biogenic
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)n2Cc1ccc(F)cc1	56952727	IWWSCMYJSXSZIX-UHFFFAOYSA-N	466.492	2.072	0	40	JEAB	
O=C(CN1CCN(Cc2ccc(Cl)s2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	84405657	JGANQDQRVVNRGZ-UHFFFAOYSA-N	499.058	2.179	0	40	JEAB	
CCc1ccccc1NC(=O)CN1CCN([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1	96905152	BLRMODGISHWYNW-RUZDIDTESA-N	450.583	2.405	0	40	JEAB	
Cc1ccccc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1=O	102922780	TXXAEZVYLHEQKE-IBGZPJMESA-N	492.395	2.396	0	40	JEAB	
COc1ccc(C(=O)Nc2ccc(CC(N)=O)cc2)cc1S(=O)(=O)NCc1ccccc1	222908335	KOGBHCWBJYZDMY-UHFFFAOYSA-N	453.520	2.454	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222936634	MKPONXCIGKMUPB-IBGZPJMESA-N	477.583	2.023	0	40	JEAB	
CCOc1ccc(-c2noc(CNC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)n2)cc1	223736705	FJCWEGYTTPTMKQ-UHFFFAOYSA-N	462.503	2.352	0	40	JEAB	
O=C(NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCCC2)cc1	224459795	IQLFFVYCCRXAKU-UHFFFAOYSA-N	473.595	2.112	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(=O)O	409097992	MZPICAUMTFOLGM-LICLKQGHSA-N	453.451	2.389	0	40	JEAB	
COc1ccc(C(=O)N2CC3(C2)[C@H](C(=O)N2CCOCC2)c2ccccc2C(=O)N3C(C)C)cc1	1549167536	PVPFEHDSRQAXDP-QHCPKHFHSA-N	477.561	2.397	0	40	JEAB	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(CCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6074484	DPHVKYPUQINMJC-HXUWFJFHSA-N	472.496	2.095	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)Nc1ccc2c(c1)OCCCO2	8708061	ZJFKGLGZUDBZSG-GOSISDBHSA-N	462.572	2.091	0	40	JEAB	
O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	8771677	MTSUKIDMCNXKPI-UHFFFAOYSA-N	463.487	2.173	0	40	JEAB	
Cn1cc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccccc4)cs3)CC2)cc1C(N)=O	8941087	TUJBCVHUUFZFAY-UHFFFAOYSA-N	473.580	2.287	0	40	JEAB	
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O	9056573	ZHQCFLUDDFFPOY-DMZKTXOQSA-N	459.934	2.426	0	40	JEAB	
Cc1ccc(N2C(=O)N(CC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)[C@@H]2C)cc1	9365228	JTBBVIWNDUYIJF-KRWDZBQOSA-N	471.535	2.056	0	40	JEAB	
CSCC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C	9396671	ISLYDKQQVWLBNO-OAHLLOKOSA-N	459.524	2.438	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1	9721791	NXEVYOIDMFRYDJ-KRWDZBQOSA-N	493.516	2.417	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)C2=O)cc1	9961133	TWJSXYQDBSHYHN-OAQYLSRUSA-N	494.957	2.005	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)N[C@H]1c1ccccc1OC	10157529	TVQYKQYDZLMQHY-RTWAWAEBSA-N	454.502	2.363	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)[C@@H]2Cc3ccccc3C(=O)O2)NC(=O)N[C@@H]1c1ccc(OC)cc1	10418537	VXGXFNCVQCPHJX-PZJWPPBQSA-N	480.473	2.191	0	40	JEAB	
COc1cccc(-c2nc(SCC(=O)N3CCC(C)CC3)c3c(=O)n(C)c(=O)n(C)c3n2)c1	11883432	SAQYCVVBIUDKKX-UHFFFAOYSA-N	469.567	2.053	0	40	JEAB	
O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)N[C@H]1CCS(=O)(=O)C1	12541768	KLYREQZQXTXPIL-KRWDZBQOSA-N	486.575	2.118	0	40	JEAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N(C)CCOc2ccccc2)CC1	12853754	SYLNPINKNNQGPL-UHFFFAOYSA-N	460.552	2.411	0	40	JEAB	
CCOC(=O)c1sc(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1C	13008270	DRMNANBBMCBITO-UHFFFAOYSA-N	482.580	2.444	0	40	JEAB	
CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc([C@@H](C)O)cc3)cc2)CC1	13075582	IVCRMBNIQLWFEC-MSOLQXFVSA-N	489.594	2.250	0	40	JEAB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1	13249279	IEYLVQKFXAIZGE-SAAWKEMMSA-N	457.508	2.169	0	40	JEAB	
COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1OC	16039291	BGXWMQNBPQJOKP-ZIPUMODLSA-N	461.474	2.309	0	40	JEAB	
Cc1cc(NC(=O)[C@H](C)OC(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3cc(C)on3)n2)no1	16860385	XWHUTWFBGULVIO-BETUJISGSA-N	471.426	2.042	0	40	JEAB	
Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c1	22226743	YNDDHCSERRFKEH-UHFFFAOYSA-N	463.582	2.426	0	40	JEAB	
COc1cccc(Nc2nn(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(=S)s2)c1	22924534	SLSCXXPTONKJJV-HNNXBMFYSA-N	455.631	2.188	0	40	JEAB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)OCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)C2=O)cc1	23864616	YEUYJQSMOWLPOL-OAQYLSRUSA-N	475.404	2.265	0	40	JEAB	
CC(C)C[C@H](C(=O)N1CCN(Cc2nc(=O)c3sccc3[nH]2)CC1)N1C(=O)c2ccccc2C1=O	24528023	HCQRBVAWTSUEBI-LJQANCHMSA-N	493.589	2.340	0	40	JEAB	
COCCCN(CC(=O)NC12CC3CC(CC(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	28271970	WRPACXNTNGHAOQ-UHFFFAOYSA-N	495.624	2.095	0	40	JEAB	
O=C(c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1)N1CCN(C(=O)c2cccc3ccccc23)CC1	29254949	BXGUJMGALQNFEC-UHFFFAOYSA-N	469.501	2.171	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2c2c(C)nn(-c3ccccc3)c2C)cc1NC(C)=O	32738641	KWGCSORKBZYUTN-HSZRJFAPSA-N	497.577	2.318	0	40	JEAB	
CCc1nn2c(=O)cc(COC(=O)[C@@H]([C@@H](C)CC)N3C(=O)c4ccccc4C3=O)nc2s1	32776196	ALTNCTWALDYUBZ-KPZWWZAWSA-N	454.508	2.468	0	40	JEAB	
CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	34872887	IZCWROCTELIIEL-QGZVFWFLSA-N	470.016	2.024	0	40	JEAB	
CCOC(=O)C1=C(CN2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1	57414798	SMFRVHSQFVIPCQ-HXUWFJFHSA-N	474.558	2.419	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccnc5)[C@H]34)[C@@H]2C1=O	217616443	KTTHAKJMLPSJHY-RZVQEUNXSA-N	471.560	2.170	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	222481195	KWDIZZVYJAIPKI-KRWDZBQOSA-N	457.552	2.083	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1	223215859	PJJFDIWTYJUFTJ-ZDUSSCGKSA-N	466.512	2.292	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	223438528	ZPUITDVNPZBTHG-LJQANCHMSA-N	477.583	2.023	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1NC(C)=O	223602646	DVLYMVKENOTWIU-UHFFFAOYSA-N	462.484	2.199	0	40	JEAB	
CS(=O)(=O)N1CCC[C@H](c2nc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c3ccccn23)C1	306139692	TXVWDFNDWRYAIH-FQEVSTJZSA-N	495.605	2.072	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1C	408601204	ALVIHMOTDAVWPD-AWEZNQCLSA-N	478.523	2.272	0	40	JEAB	
COCCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(OC)c3)cc2)C1	408614712	GSIRMNMWEKFFQN-QGZVFWFLSA-N	455.511	2.218	0	40	JEAB	
Cc1ccc(Cn2c(SCC(=O)N3CCc4ccccc4C3)nc3c2c(=O)n(C)c(=O)n3C)cc1	930514	WVOJOCBIAOOECK-UHFFFAOYSA-N	489.601	2.467	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(C2=C[C@H](c3ccc(Cl)cc3)n3nnnc3N2)cc1)C(=O)O	2631613	OYTJNWCCLBKYRN-APPDUMDISA-N	460.903	2.134	0	40	JEAB	
Cc1ccc(NC(=O)[C@@H](C)Sc2nnc3n2CCCCC3)cc1S(=O)(=O)N1CCOCC1	8898703	UNTVINYYWZPINE-MRXNPFEDSA-N	479.628	2.453	0	40	JEAB	
CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1OC	9063925	CQAJKPDDEUYZKK-UHFFFAOYSA-N	466.512	2.440	0	40	JEAB	
O=C(c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12)N1CC=C(c2ccccc2)CC1	9170126	YSUGAVVLADOUFB-UHFFFAOYSA-N	479.558	2.479	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1	9262370	STMQUCJCRNAMCK-QGZVFWFLSA-N	459.503	2.157	0	40	JEAB	
Cc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1	9426076	JAABDFUZICWLPM-UHFFFAOYSA-N	495.623	2.201	0	40	JEAB	
COCc1nnc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)CC2)s1	9426622	MGBDMFPBJZEYHU-MRXNPFEDSA-N	457.556	2.223	0	40	JEAB	
COc1ccc(CC(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCOCC1	9712126	ORFDKRAGNQLVBE-SFHVURJKSA-N	484.578	2.322	0	40	JEAB	
COc1cc(Br)c(CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)cc1OC	9748347	LVKGPWYRXFPCBS-FQEVSTJZSA-N	487.314	2.409	0	40	JEAB	
COc1cccc([C@]2(C)NC(=O)N([C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)c1	9780615	RXJWFQNESPXGGA-GYCJOSAFSA-N	452.511	2.326	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NCCc1c[nH]c2ccccc12	9798680	YAFABLVSYOSVLJ-UHFFFAOYSA-N	468.579	2.140	0	40	JEAB	
Cn1c(=O)c2c(nc3n2CC(c2ccccc2)=NN3CCNc2ccccc2Cl)n(C)c1=O	10108972	AQVAGBSAIQHRFE-UHFFFAOYSA-N	463.929	2.424	0	40	JEAB	
CC(C)CN(C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3)[C@@H]1CCS(=O)(=O)C1	11124574	SCZBYQZLJKLBAA-CYBMUJFWSA-N	469.654	2.248	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(N3CCOCC3)n1C1CC1)n2CCC	11261928	IIBMBGUBOGOMKA-UHFFFAOYSA-N	488.618	2.152	0	40	JEAB	
O=C1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c2ccc(F)cc2N1	11512872	CEAMVDBYHSQOGP-HXUWFJFHSA-N	457.527	2.273	0	40	JEAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N3CCC(C(N)=O)CC3)c12	11696148	RVEAXBCURSMCCF-SFHVURJKSA-N	481.578	2.104	0	40	JEAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	12508477	XLKMPJFXQBHKCO-LBPRGKRZSA-N	491.576	2.010	0	40	JEAB	
COc1cccc(C(=O)N2CCC(NC(=O)[C@H](Cc3ccccc3OC)NC(C)=O)CC2)c1	13085236	RUSMZJVQKFKIQQ-QFIPXVFZSA-N	453.539	2.172	0	40	JEAB	
COCCNC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1	13150777	VBRQMDYLXDGHGF-DEOSSOPVSA-N	474.521	2.372	0	40	JEAB	
C[C@H](NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1)C(=O)NCc1ccccn1	13690564	WZFMMAFUBUJAJX-SFHVURJKSA-N	462.554	2.054	0	40	JEAB	
CCN(C(=O)c1ccccc1I)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	14584819	XJGAZSSMSMTZBL-UHFFFAOYSA-N	490.301	2.438	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC	16024946	ZXWNEDKHSDGJBB-CHCBJHGBSA-N	469.925	2.340	0	40	JEAB	
COCCCN(C(=O)c1cnn(-c2ccccc2)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	21973624	MKEFQSKNVSLPAT-UHFFFAOYSA-N	488.548	2.345	0	40	JEAB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)N(C)Cc1cccc(F)c1	22888921	MLDBBWOGTJHPEZ-HNNXBMFYSA-N	453.561	2.381	0	40	JEAB	
COc1cc2[nH]c3c(=O)n(CC(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)cnc3c2cc1OC	35423713	DRGIYOLJZOJLFI-UHFFFAOYSA-N	489.532	2.446	0	40	JEAB	
COC(C/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O)OC	36543782	XWFDREYZNGAQBP-LLXTYKEPSA-N	491.625	2.389	0	40	JEAB	
CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(OCC)cc2)CC(=O)N3)CC1	38828208	QAIMKFBKKZSWKD-KRWDZBQOSA-N	483.525	2.013	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)CC2)cc1	40160382	UWVCFVSQAAKPEK-WIYYLYMNSA-N	451.614	2.097	0	40	JEAB	
O=C(Oc1ccccc1)N1CCN(CC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)CC1	48311545	ULYBQAUQFQZDLN-FQEVSTJZSA-N	463.600	2.151	0	40	JEAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(S(=O)(=O)c2cccc(Cl)c2C)CC1	56937628	YGQFCRLIJVYNMZ-QGZVFWFLSA-N	487.047	2.332	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CSc2cc(-n3ccc(C(=O)NC4CC4)n3)ncn2)cc1	57520137	IXTDHFHYHYISJA-UHFFFAOYSA-N	466.523	2.462	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)CC1	67197164	ZIVPKUWRZDPXOR-UHFFFAOYSA-N	474.517	2.162	0	40	JEAB	
CCOc1cc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)ccc1OCc1cccnc1	71892545	GREYUUHMKHSPRL-SFTDATJTSA-N	473.595	2.441	0	40	JEAB	
O=C(Cn1cnc2ccccc2c1=O)OCC[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21	95481985	PQLNUROJEZHDGS-QGZVFWFLSA-N	480.546	2.333	0	40	JEAB	
CN(CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2F)C1=O)Cc1nc2ccccc2c(=O)[nH]1	96786404	DEDWIYZFOQHTKT-XDHOZWIPSA-N	495.536	2.347	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31	100901995	KTTHAKJMLPSJHY-PNXPOELLSA-N	471.560	2.170	0	40	JEAB	
CC[C@H](NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)c1ccc(S(C)(=O)=O)cc1	222705775	PFHRKQAUSOMPMF-ZDUSSCGKSA-N	460.603	2.356	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	223086693	VVLAKKMTYNEIQL-IBGZPJMESA-N	475.567	2.043	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	223399992	ASGPRSIBXKKGTK-HXUWFJFHSA-N	483.537	2.293	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	223620616	DCSDHSFAMIZWQW-SFHVURJKSA-N	489.594	2.086	0	40	JEAB	
CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	224065362	RZAHHWWLFBWCSX-GOSISDBHSA-N	461.584	2.057	0	40	JEAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1OC	408662729	XOLXRQDVNIVWTH-AWEZNQCLSA-N	475.885	2.032	0	40	JEAB	
CCOc1cc(CN(C)C[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN1CCOCC1	585271538	GDHISLXPMGMQDD-AREMUKBSSA-N	488.604	2.404	0	40	JEAB	
CCN(C(=O)CN1CC=C(c2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	2662063	JMNYBYSRRSVSGG-UHFFFAOYSA-N	459.550	2.309	0	40	JEAB	
O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	8816468	KTVILXFDTPIDQD-HNAYVOBHSA-N	461.515	2.275	0	40	JEAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccc2O1	8943736	CJIMYSRYLLHQSX-IBGZPJMESA-N	462.483	2.218	0	40	JEAB	
CN(Cc1ccccc1N1CCOCC1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	9368438	CCJXYPBWUPSIGR-DHZHZOJOSA-N	485.606	2.216	0	40	JEAB	
COc1cc(C(=O)OCC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	9440914	OKKXWXFZXSNGBC-UHFFFAOYSA-N	478.450	2.321	0	40	JEAB	
O=C(c1ccccc1S[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	9460167	GUKIVUVSCQZSCN-LJQANCHMSA-N	494.660	2.254	0	40	JEAB	
O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)[C@H]1CC(=O)N(c2ccccc2)C1	9518008	XTIOMNBNGDMONO-AWEZNQCLSA-N	454.483	2.431	0	40	JEAB	
COc1ccc(CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	9634126	QSKMNJFBADUITI-UHFFFAOYSA-N	464.540	2.305	0	40	JEAB	
COCCOC(=O)c1c(NC(=O)COC(=O)CSc2ccccc2)sc(C(N)=O)c1C	10021673	RGPSJNCRYCWXQI-UHFFFAOYSA-N	466.537	2.233	0	40	JEAB	
Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@@H](c1ccco1)N1CCCC1	11998043	GPXPVPAZVZTABA-WMZOPIPTSA-N	481.596	2.016	0	40	JEAB	
CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCCCC1	12892245	NJMCFYXGDCHNMA-UHFFFAOYSA-N	465.616	2.239	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC	16291332	GZMCELASLIIGDY-UHFFFAOYSA-N	466.512	2.067	0	40	JEAB	
COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1S(=O)(=O)NC(C)C	19938170	AESPPUYHPRMYHM-UHFFFAOYSA-N	475.567	2.069	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)cc1	20030618	FQACKABCKZNGTD-UHFFFAOYSA-N	487.603	2.150	0	40	JEAB	
C[C@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	21121866	HNHAVLGUKAACNN-VIFPVBQESA-N	489.604	2.067	0	40	JEAB	
COCCOC(=O)c1c(C)[nH]c(C(=O)N[C@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)c1C	48312177	QDHQMJICOMXLQX-CQSZACIVSA-N	451.545	2.176	0	40	JEAB	
COc1ccc(CNC(=O)[C@@H]2Cn3ccnc3C3(CCN(C(=O)c4ccoc4)CC3)O2)cc1	96036705	DRTMUZHBMWJWJJ-FQEVSTJZSA-N	450.495	2.331	0	40	JEAB	
CCOC(=O)c1ccc(N2C(=O)C[C@H](NC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1	101163771	HDCQKNAFXGODBQ-FQEVSTJZSA-N	451.527	2.161	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	223030494	UBWZEKZVOAYKME-HXUWFJFHSA-N	491.610	2.332	0	40	JEAB	
CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	224076568	WMGHEHZVBDLZEI-INIZCTEOSA-N	467.538	2.327	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCCCN1CCc2ccccc2C1	225442094	WIIQZIYIHUYVCH-UHFFFAOYSA-N	459.612	2.443	0	40	JEAB	
COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	247838860	KCYWLJXGKNZHBW-BOCITWAFSA-N	458.518	2.168	0	40	JEAB	
COc1ccc(CN(C)[C@H]2[C@H](NC(=O)c3ccncn3)C[C@@H](Oc3cccc(F)c3)[C@@H]2O)cc1	257268408	MLOPQCCPSPTLSB-LWSSLDFYSA-N	466.513	2.436	0	40	JEAB	
CCc1cc(Br)ccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408664538	QQQMFSXIZXZKGC-MBZVMHRFSA-N	461.312	2.300	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@@H](O)Cn3cc(C(=O)O)ccc3=O)C[C@H](c3ccccc3)C[C@@](C)(O2)[C@H]1O	409412935	AHDUKTQHISPEJW-UTRUFLDISA-N	470.566	2.084	0	40	JEAB	
CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CCc2ccccc2)CCCCOC[C@@H](O)[C@H]1O	643551347	FOIUNSCLTPTFQS-DLGLWYJGSA-N	492.657	2.258	0	40	JEAB	
CCOc1ccc(NC(=O)c2ccccc2-n2cnnn2)cc1S(=O)(=O)N1CCCCC1	9245364	QWOUYOLSUNMPDP-UHFFFAOYSA-N	456.528	2.488	0	40	JEAB	
COc1ccc(NC(=O)CSc2ncnc3sccc23)cc1S(=O)(=O)N1CCOCC1	9373417	VMNZZQSVAYYGFV-UHFFFAOYSA-N	480.593	2.452	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)N=Cc1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1O2	9449154	PQOGTZZTXDEEJL-CQSZACIVSA-N	452.558	2.438	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc2c(c1)OCCO2	9583371	RSDDZUPHOCVLII-UHFFFAOYSA-N	460.508	2.428	0	40	JEAB	
CCOc1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C	9662513	JEFBOUGGDCTNGW-UHFFFAOYSA-N	462.524	2.210	0	40	JEAB	
COc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCN5CCCC5)c(=O)n(C)c4nc23)c(OC)c1	10108751	ZLNQCHBSUBJEJN-UHFFFAOYSA-N	480.569	2.259	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1	10417004	PFKFXPWUKGOSBH-IFXJQAMLSA-N	460.508	2.025	0	40	JEAB	
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2ccccc2OCc2ccccc2)cc1	10863907	VNYXRIKCEXACFQ-UHFFFAOYSA-N	468.531	2.429	0	40	JEAB	
O=C(c1cccs1)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1	12618003	OSEIDPVPCCGXJU-UHFFFAOYSA-N	471.608	2.014	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CNC(=O)c3cccc(Br)c3)CC2)cc1	14075786	KQSNODVSAGVLTA-UHFFFAOYSA-N	473.371	2.270	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](NC(=O)c3cccs3)C(C)C)CC2)cc1	14125781	JWGQPBHVGAZBDY-LJQANCHMSA-N	465.597	2.044	0	40	JEAB	
CCOc1ccc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCC1	14171495	YYUMSMXYTYAKPN-UHFFFAOYSA-N	456.524	2.288	0	40	JEAB	
COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc(C(=O)OC)c1	15589679	DHVPDNFAFDIJSO-UHFFFAOYSA-N	476.507	2.305	0	40	JEAB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1	15958476	BBFYSJWNBAOMBW-IMBSWCNGSA-N	497.507	2.485	0	40	JEAB	biogenic
COCCN1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O	15970357	ZRQRINDWSNDLFI-PUFAWVJESA-N	478.936	2.431	0	40	JEAB	biogenic
Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1C	16145527	IIDQCSIMAMKYQO-UHFFFAOYSA-N	451.570	2.128	0	40	JEAB	
O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(N2C(=O)c4ccccc4C2=O)C3=O)c1	16524374	YXXCAPGRHIGZTB-UHFFFAOYSA-N	455.382	2.444	0	40	JEAB	
CCOC(=O)C1=C(SC)S[C@H](/C(C(=O)OCC)=C2/NN=C(c3ccc(OC)cc3)O2)N=C1N	16682566	HTKQRLMIONPVJO-UWXVCKHVSA-N	492.579	2.319	0	40	JEAB	
CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N3)C1	19821455	GSHSESHSEQHMTA-SWLSCSKDSA-N	473.917	2.267	0	40	JEAB	
COc1cccc(O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	20454325	CFFZTWMUMWFJAX-HNNXBMFYSA-N	450.513	2.131	0	40	JEAB	
CCCCN(C(=O)CSCC(=O)Nc1ccc(OC)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O	24765539	YTTLJAQMHVJCSH-UHFFFAOYSA-N	477.587	2.042	0	40	JEAB	
COc1ccc(CCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1	26117266	VODUJHLWDNHHBM-UHFFFAOYSA-N	450.582	2.411	0	40	JEAB	
COCCCN(CC(=O)Nc1cccc2ncccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	28273741	YKNKWXNYSGISNC-UHFFFAOYSA-N	488.548	2.197	0	40	JEAB	
CC(C)Cn1c(SCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)nnc1N1CCOCC1	29503560	YXCSYGBUANOHJE-UHFFFAOYSA-N	489.570	2.498	0	40	JEAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)cc1	32848186	SOODMZFPCVAVCN-QZTJIDSGSA-N	493.651	2.332	0	40	JEAB	
O=C(NCCS(=O)(=O)N1CCc2ccccc21)c1ccc(CS(=O)(=O)c2ccccc2)o1	32915286	ARDFQIQMYXVJBM-UHFFFAOYSA-N	474.560	2.376	0	40	JEAB	
Cc1ccc(Cn2c(N3CCN(Cc4ccccc4C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	56952659	DGNJAJFDNREQBV-UHFFFAOYSA-N	458.566	2.411	0	40	JEAB	
COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C1=O	101181779	GJLOWAWALOHASH-KETWKVECSA-N	462.574	2.144	0	40	JEAB	
COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCSc2nc(C)n[nH]2)C1	222596824	BEELIMACICKWDG-CYBMUJFWSA-N	474.008	2.084	0	40	JEAB	
COc1ccc(S(=O)(=O)NCc2ccc(CN3CCOCC3)cc2)cc1N1CCCC1=O	224569325	LRHHQYZQCMUIFH-UHFFFAOYSA-N	459.568	2.133	0	40	JEAB	
COc1cccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)c1	260707359	BVMHQNLPPXCGRP-LJQANCHMSA-N	475.611	2.446	0	40	JEAB	
NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CN(C(=O)CCn2nnc3ccccc32)CCO1	585283467	FJHIHEMKNLYOEF-QFIPXVFZSA-N	457.918	2.027	0	40	JEAB	
O=C(OCC(=O)N1CCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	3316967	TUPASXNPOLNTSL-UHFFFAOYSA-N	464.927	2.107	0	40	JEAB	
COc1cc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4nnnc4-c4cccc(OC)c4)CO[C@H]23)cc(OC)c1	4147940	KRHJSUSKXJYXLY-UWHLTILDSA-N	498.565	2.060	0	40	JEAB	biogenic,in-vitro
COc1ccc(CCNC[C@@H](O)COc2ccc(OCC(C)=O)c3c2CCC(=O)N3)cc1OC	4212175	IXJJPGSXJXQFGI-GOSISDBHSA-N	472.538	2.128	0	40	JEAB	in-man
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	6227071	VGHQWVGSDHKKKL-BJJGPXNVSA-N	494.525	2.241	0	40	JEAB	
COc1ccc(Br)cc1CN(C)C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1	8729127	RSZCHDCWMNIWCP-UHFFFAOYSA-N	498.399	2.096	0	40	JEAB	
COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2C)cc1	8754087	XQVWTNQZDFSRKB-UHFFFAOYSA-N	469.585	2.015	0	40	JEAB	
O=C(Nc1ccccc1N1CCOCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9727511	ITHABXDCGWXNHA-UHFFFAOYSA-N	487.578	2.334	0	40	JEAB	
COc1ccccc1N1CCN(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1	12562947	GLVHOXAGLHQHCH-UHFFFAOYSA-N	466.991	2.360	0	40	JEAB	
C[C@H](NC(=O)[C@@H](C)N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1	12995680	QWUWXFLWEHMGGU-JKSUJKDBSA-N	476.574	2.390	0	40	JEAB	
CC(C)Cn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O	13004182	UJQHDNNRXGOBTF-CQSZACIVSA-N	458.005	2.444	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCCO4)CC2)cc1OC	13015342	NHHVZGKGPYNUOJ-UHFFFAOYSA-N	476.551	2.192	0	40	JEAB	
COCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	13507128	CSBMCIBYMZODCH-JOCHJYFZSA-N	457.527	2.293	0	40	JEAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N([C@@H](c3ccccc3)c3nnnn3-c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3	13592754	LFQWWRZEORDGBZ-BANDYGIESA-N	463.881	2.272	0	40	JEAB	
COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)c2ccc(OC)c(S(=O)(=O)NC3CC3)c2)c1	17594979	HPBGMHBTUCQUKS-CYBMUJFWSA-N	478.523	2.337	0	40	JEAB	
O=C1C[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CN1CCc1ccc(F)cc1	19938261	NGPQTLFFZYDJIE-FQEVSTJZSA-N	453.514	2.290	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1	20033067	AEQYKAJRANXKGJ-UHFFFAOYSA-N	481.640	2.216	0	40	JEAB	
CCOc1ccc(-c2nc(CN3CCN(C(=O)CN4CCOCC4)CC3)cs2)cc1OC	21421085	AWRCAUVXXIASTK-UHFFFAOYSA-N	460.600	2.194	0	40	JEAB	
O=c1cc(CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)nc2sc3c(n12)CCCC3	21625360	AYCNJHUFJOLLEO-NSHDSACASA-N	452.583	2.287	0	40	JEAB	
O=c1[nH]c(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2scc(-c3ccc(F)cc3)c12	22786899	ZPUDBQIQDJFUCI-INIZCTEOSA-N	462.572	2.095	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CN1CCN(Cc2ccc(Cl)s2)CC1	22809376	YMLDJNJXWAYEAA-UHFFFAOYSA-N	487.047	2.417	0	40	JEAB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@@H]1c1cccs1	33601908	VEHCGOQDCDEEEI-MTGKDYNDSA-N	470.572	2.495	0	40	JEAB	
C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	35379968	GQDYPEUWGBLQMR-ZDUSSCGKSA-N	471.988	2.141	0	40	JEAB	
COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)c1	35843314	JBYKRIKLSNXLGD-AYFLJRIOSA-N	451.454	2.274	0	40	JEAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)CC1	36023126	OPFKOZSAPNEAHK-UHFFFAOYSA-N	493.637	2.480	0	40	JEAB	
CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1C2CC3CC(C2)CC1C3	40155668	SNCFNSTVCLKDOL-UHFFFAOYSA-N	475.655	2.470	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCC(C2CCN([C@@H]3CC(=O)N(c4ccccc4)C3=O)CC2)CC1	100238027	BOLRKEWEHRDKBX-JOCHJYFZSA-N	476.643	2.329	0	40	JEAB	
CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	222913972	FTICUFVUMMZVOP-IBGZPJMESA-N	475.611	2.447	0	40	JEAB	
CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)Cc1ccccc1Cl	224588025	MRRRGVAYPJXQFD-UHFFFAOYSA-N	466.003	2.250	0	40	JEAB	
CCN(CC(=O)Nc1cc(S(=O)(=O)NC)ccc1C)S(=O)(=O)c1ccc(Cl)cc1	226048932	VVYJNISCNRDEFG-UHFFFAOYSA-N	459.977	2.206	0	40	JEAB	
Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCN4CCOCC4)CC3=O)cc2)cc1C	408582457	WPTFOZGFAHQADL-OAQYLSRUSA-N	494.592	2.122	0	40	JEAB	
C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)C2CCOCC2)CC(=O)N1	643558334	CDSNWZNOHKAQDU-OAHLLOKOSA-N	451.951	2.002	0	40	JEAB	
CCc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCOC)c2ccc(O)cc2)cc1	6822173	PISIJKOXBJLPID-HXUWFJFHSA-N	497.577	2.243	0	40	JEAB	
COc1ccc(CC(=O)N(Cc2ccncc2)Cc2cccnc2)cc1S(=O)(=O)N1CCOCC1	9224233	CULQMWAOHGCWKP-UHFFFAOYSA-N	496.589	2.278	0	40	JEAB	
Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1	9265086	UAFSMRKIJJJQSA-UHFFFAOYSA-N	498.584	2.494	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccccc3)n1N)n2CCC	9285096	ZHGDLLIHBINGCI-UHFFFAOYSA-N	454.560	2.361	0	40	JEAB	
C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCCO2	9467347	DHDWGWDXNTVUGX-HNNXBMFYSA-N	452.554	2.282	0	40	JEAB	
Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)cc3)ccc12	9492177	WPAGXWFJHZKDHN-LJQANCHMSA-N	499.541	2.483	0	40	JEAB	
O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N1CCN(c2ccccn2)CC1	10036039	MPKJXRUAUUCFGP-UHFFFAOYSA-N	483.573	2.079	0	40	JEAB	
CC(=O)OC[C@H]1O[C@H](Oc2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	11582488	VBWBRAIDMPRMHW-DJCPXJLLSA-N	474.462	2.302	0	40	JEAB	
O=C(NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21)C12CC3CC(CC(C3)C1)C2	11665935	FMPLHKRECXRFKK-UHFFFAOYSA-N	487.612	2.276	0	40	JEAB	
CCn1c(CCC(=O)NCc2nc3ccccc3[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21	12578425	GFBRPOQGHWTKSU-UHFFFAOYSA-N	454.556	2.432	0	40	JEAB	
C[C@H](C(=O)NCCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	12676526	FKKHHEAAGLBXPQ-GOSISDBHSA-N	491.585	2.041	0	40	JEAB	
CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	12925207	IPVVYRCFSXCNSH-HOTGVXAUSA-N	473.555	2.195	0	40	JEAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3cccc(S(N)(=O)=O)c3)cc2)C1	13072041	USNUUHFPNHWHHV-GJZGRUSLSA-N	451.570	2.253	0	40	JEAB	
CCCc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@H](Cc4ccccc4)C3=O)CC2)cc1	13102522	WYQXNNFXCVYCQF-JOCHJYFZSA-N	470.595	2.066	0	40	JEAB	
CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C(=O)OCCOC)[C@@]12C(=O)Nc1ccccc12	13774909	UFKMGWRADKQWLJ-VWLOTQADSA-N	464.474	2.241	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCN([C@H](C)C(=O)N3CC(=O)Nc4ccccc43)CC2)cc1	14129751	JNUVFPARSZBGAZ-GOSISDBHSA-N	456.568	2.065	0	40	JEAB	
COc1cc(OC)c(N2C[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2=O)cc1Cl	16695000	QXLUYZCBNDMPJC-CQSZACIVSA-N	461.902	2.288	0	40	JEAB	
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)Nc1ccc(N4CCOCC4)cc1)(C3)C2	17822365	FJAZKKXKJGKFMB-VINFYQEGSA-N	455.555	2.480	0	40	JEAB	
O=S1(=O)C[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1	19797258	RBHKBJYZMJJJEL-PMACEKPBSA-N	472.991	2.241	0	40	JEAB	
COC(=O)c1cc(NC(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2Cl)ccc1O	20272580	UZZCTBOBYKRMPW-JTQLQIEISA-N	452.872	2.397	0	40	JEAB	
Cc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c1	20638856	PSVREOLTIHFCRZ-QFIPXVFZSA-N	484.000	2.126	0	40	JEAB	
Cc1sc2nc(CN3CCN(CC(=O)N4CCc5ccccc5C4)CC3)[nH]c(=O)c2c1C	23473073	YFRARZKUYBHYPB-UHFFFAOYSA-N	451.596	2.304	0	40	JEAB	
CCCn1c(=O)n(CC(=O)Nc2sc(CC)cc2C(=O)OCC)c2cc(S(N)(=O)=O)ccc21	32810186	HPVROPOCCIMNOA-UHFFFAOYSA-N	494.595	2.300	0	40	JEAB	
O=C(NCc1cccnc1)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1	36360811	NYGKLMBOPZXZTG-IBGZPJMESA-N	456.568	2.316	0	40	JEAB	
O=C(NCCNC(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1)c1ccc(O)cc1	36395487	NOVPECULPJXXBM-UHFFFAOYSA-N	473.576	2.135	0	40	JEAB	
C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1	95948066	ZRJKVZWDTUYKGH-IYBDPMFKSA-N	479.537	2.393	0	40	JEAB	
COc1ccc(CCC(=O)N2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1	97943485	SBZMFQIVQIUDLN-HSZRJFAPSA-N	475.549	2.475	0	40	JEAB	
COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)n1c(=O)n(Cc3ccccc3)c(=O)n12	100681966	HDNFNGWXOSZHOP-GJZGRUSLSA-N	453.109	2.349	0	40	JEAB	
CCOC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1	101169074	WTRGWLLTCALNCC-ROUUACIJSA-N	457.393	2.073	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224613674	FDUKIZOZVQQGPJ-HXUWFJFHSA-N	475.611	2.447	0	40	JEAB	
Cc1nc(S(=O)(=O)N2CCC(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cn1C	618256321	HRPLNFKBDHEUIF-UHFFFAOYSA-N	472.537	2.118	0	40	JEAB	
O=C(Cn1nc(O)ccc1=O)N1CCC2(CCCCc3ccccc3OC[C@@H]3CCCN3C2=O)CC1	643557141	JBSDCPIFIUDZLB-NRFANRHFSA-N	494.592	2.354	0	40	JEAB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O[C@H](C)C(=O)O	4288734	JPPMVSNCFXDOJX-DKHVFZBXSA-N	471.506	2.405	0	40	JEAB	in-vitro
COc1ccc(-c2noc(CNC(=O)[C@H]3CCC(=O)N3S(=O)(=O)c3ccc(C)cc3)n2)cc1	9128945	KPMIHENUIBVVSW-GOSISDBHSA-N	470.507	2.050	0	40	JEAB	
O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)cc1)N1CCOCC1	9579388	QREYBMGIJYIREU-UHFFFAOYSA-N	454.545	2.200	0	40	JEAB	
O=C(COc1ncnc2ccccc12)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	9580744	KKYPJQFUXYKOOX-UHFFFAOYSA-N	462.915	2.322	0	40	JEAB	
COC(=O)C1=C(CS(=O)(=O)c2cccc(Cl)c2)NC(=O)N[C@H]1c1ccc(O)c(OC)c1	10273368	MQFDFCFTSLUHMU-SFHVURJKSA-N	466.899	2.309	0	40	JEAB	
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Br)cc1	11858337	KYKYGJDLUZNEKG-UHFFFAOYSA-N	475.342	2.325	0	40	JEAB	
C[C@@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@@H](C(=O)O)[C@@](C)(O)[C@](C)(O)[C@@]1(C)O	12358944	SINKDOOOXWHCEZ-KTQBOKQISA-N	478.723	2.415	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2c(C)cc(=O)oc2C)NC(=O)N[C@@H]1c1ccc(OC)cc1	12810918	JCEKRHUZVLGGEM-HXUWFJFHSA-N	456.451	2.293	0	40	JEAB	
CCCCCN(C(=O)[C@H]1CCCN(C(=O)OCC)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O	12999626	IPACDBDUAPNCLJ-INIZCTEOSA-N	451.568	2.311	0	40	JEAB	
CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1	13150954	LDQJZWMAERYFPR-NZQKXSOJSA-N	491.585	2.457	0	40	JEAB	
COc1c(I)cc(I)cc1/C=C1/NC(=S)NC1=O	16194630	OXBJBHBCAPOUKP-FPYGCLRLSA-N	486.072	2.250	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1	19593912	OACMOUNOFCLMID-XMMPIXPASA-N	489.580	2.077	0	40	JEAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)Cc1cccs1	21242259	FPOGBLOHULMPQX-DIFFPNOSSA-N	495.406	2.284	0	40	JEAB	
O=C(NCCN1CCN(c2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	23194015	FNMCJBQNAKMRCG-FQEVSTJZSA-N	474.602	2.165	0	40	JEAB	
Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1	23247959	XDVIBZKNNHMLHV-RUZDIDTESA-N	450.583	2.460	0	40	JEAB	
CC(C)C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1CN1CCOCC1	23989584	YSCVNMHPVKCSMT-JOCHJYFZSA-N	484.622	2.288	0	40	JEAB	
COc1ccc(CN(C)C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1F	24581672	COWHYTOQZVARRI-UHFFFAOYSA-N	477.558	2.106	0	40	JEAB	
COc1cccc(NC(=O)[C@H](OC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)c2ccccc2)c1	24975464	CZEVQUCRDCPJPS-HXUWFJFHSA-N	467.503	2.416	0	40	JEAB	
O=C(Cn1cnc2cc(-c3ccc(F)cc3)sc2c1=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1	24983440	GFBHHCUOCXMIMU-MRXNPFEDSA-N	461.540	2.442	0	40	JEAB	
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)Oc2ccccc21	26112499	NWQJBRPOGDUVRE-IBGZPJMESA-N	456.524	2.040	0	40	JEAB	
O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1	29715291	SGWKCOFZRCILEN-UHFFFAOYSA-N	463.625	2.297	0	40	JEAB	
CCNC(=O)NC(=O)[C@@H](Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	33040246	XPHFGTVORRXDGP-FQEVSTJZSA-N	460.556	2.015	0	40	JEAB	
O=C(NCCC1=CCCCC1)C1CCN(c2ncccc2S(=O)(=O)N2CCOCC2)CC1	33301068	DFCREUVXPLFIDN-UHFFFAOYSA-N	462.616	2.326	0	40	JEAB	
COc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(OC)c(OC)c5)c(=O)n4ccn3n2)cc1	38487548	WYQBMKOCRDHCDL-UHFFFAOYSA-N	474.477	2.475	0	40	JEAB	
O=C(c1ccc(CS(=O)(=O)N2CCCCC2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1	38753986	ABIVIJJBKQXRNQ-UHFFFAOYSA-N	491.635	2.149	0	40	JEAB	
COC(=O)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCNC(=O)c1ccc(OC)cc1	46086933	VZMTXARGLFHIEE-JOCHJYFZSA-N	483.565	2.002	0	40	JEAB	
CCOC(=O)C1(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)CCCC1	48262697	YIQXNGLWLOVVEG-UHFFFAOYSA-N	452.573	2.478	0	40	JEAB	
Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)CCS(=O)(=O)c2ccccc2)CC3)no1	77196471	IPBMWDZYGIYJAB-UHFFFAOYSA-N	460.537	2.441	0	40	JEAB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N([C@@H](C)C(=O)O)C(=O)[C@H]54)[C@H]23)cc1	169678315	SVYMQMPCUJNMDW-QPDVPISZSA-N	486.571	2.391	0	40	JEAB	
CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O	223495402	RRBRTEIXLGKVSS-FQEVSTJZSA-N	471.579	2.207	0	40	JEAB	
O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	223896868	LDXBHXNVXWJUAK-UHFFFAOYSA-N	458.580	2.327	0	40	JEAB	
CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1[S@]2=O	504381077	LYAXSKWQPPYTPV-SSEXGKCCSA-N	461.609	2.296	0	40	JEAB	
CSc1nsc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)n1	3427674	KSDSFFRKRYERIN-UHFFFAOYSA-N	470.598	2.461	0	40	JEAB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2ccccc21	8917928	DPBPWXVZFNJJOC-SXWKCWPCSA-N	461.474	2.228	0	40	JEAB	biogenic
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)c1	8927531	UHJBQCMJWZCAHL-OAHLLOKOSA-N	460.870	2.277	0	40	JEAB	
CCN(CC)[C@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)c1cccc(OC)c1	9256607	CADREAKEFMKHNL-HSZRJFAPSA-N	490.626	2.473	0	40	JEAB	
O=C(Cc1csc(N2CCCC2=O)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9582228	FIXQEVZCKLBBGL-UHFFFAOYSA-N	484.603	2.499	0	40	JEAB	
CCn1nc(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2c1=O	9605914	NAPDGRURAABUGU-UHFFFAOYSA-N	454.552	2.262	0	40	JEAB	
C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	9731045	MKIAGEGZHWVNPY-IBGZPJMESA-N	490.601	2.386	0	40	JEAB	
COc1ccc(CNC(=O)COC(=O)[C@@H](CCSC)NC(=O)c2ccco2)cc1OC	9781590	ZREOUOVSWKNUHP-OAHLLOKOSA-N	450.513	2.008	0	40	JEAB	
COC(=O)C1=C(N)Oc2cc(C)n(C[C@H]3CCCO3)c(=O)c2[C@H]1c1ccc(OC)c(OC)c1	10166088	JNOQLXWXVVPHRQ-DNVCBOLYSA-N	456.495	2.221	0	40	JEAB	
CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1	12795866	SWDKCFBVRSWCFM-UHFFFAOYSA-N	466.003	2.269	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)CC2)cc1	13097746	HBWIYMHKGNRJNQ-XMMPIXPASA-N	468.579	2.042	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCc1cc(OC)c(OC)c(OC)c1	13134732	HDGSDWICJDEIPZ-UHFFFAOYSA-N	494.566	2.313	0	40	JEAB	
CCOC(=O)[C@H]1C(c2ccccc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F	13407937	UALBMALJKYZROX-KYQOMENCSA-N	473.366	2.234	0	40	JEAB	
CCOC(=O)C1=C(CN2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1	13960887	SKSZAFMKOOYQOG-JOCHJYFZSA-N	489.569	2.288	0	40	JEAB	
COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCC(=O)Nc3ccnn3C(C)C)nc2c1	14184624	RIABRRKGSGFPAA-ZDUSSCGKSA-N	459.528	2.072	0	40	JEAB	
CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1OCC	14867951	QNONAZOEJAPBMK-UHFFFAOYSA-N	483.612	2.221	0	40	JEAB	
COc1cccc(-n2c(S[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)c1	15819284	ANMIPBWOVBZPAK-GJZGRUSLSA-N	473.576	2.178	0	40	JEAB	
CCCn1nc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2c1=O	16044676	YSMAWYRACNVARP-UHFFFAOYSA-N	486.550	2.088	0	40	JEAB	
CN1CCN([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2Cl)CC1	19819960	VHQFAGZXVPFGNL-IBGZPJMESA-N	451.976	2.378	0	40	JEAB	
COCCNC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O	19823370	UQGBFFKPKRSARO-UHFFFAOYSA-N	453.008	2.145	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1cccs1	22819490	YBOCJJDCJDLXNP-IYYMRFBLSA-N	498.630	2.205	0	40	JEAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCc1ccccc1CN1CCOCC1)C2=O	23701272	HCNRQAHNOZHUHS-BVZFJXPGSA-N	456.587	2.272	0	40	JEAB	
CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NS(=O)(=O)c4ccc(C)cc4)ccc(=O)n2C3)CC1	35415766	CPZJZCAHKPSXAE-VQTJNVASSA-N	484.622	2.388	0	40	JEAB	biogenic,in-vitro
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccccc2)CC1	56945219	LZESMRWYRGBZJR-NRFANRHFSA-N	476.533	2.304	0	40	JEAB	
COc1ccc(-c2cc3nn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)n3c(C)n2)cc1	67226594	TZARRPCRVDDGBA-UHFFFAOYSA-N	476.512	2.363	0	40	JEAB	
CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCc3nc(NC(=O)c4cnccn4)sc3C2)cc1	77196262	LJESMLAFBXJBTJ-UHFFFAOYSA-N	485.591	2.495	0	40	JEAB	
O=C(NCc1ccccn1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	113491167	VBRYNLHJJUQPDB-RPWUZVMVSA-N	484.556	2.186	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1	223215797	PJJFDIWTYJUFTJ-CYBMUJFWSA-N	466.512	2.292	0	40	JEAB	
COc1ccc(C)cc1N(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccccc1	408613808	YGLDMQJGCQNPGC-UHFFFAOYSA-N	461.584	2.037	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1	409391700	OGIHGMPFZFSQJZ-GOSISDBHSA-N	452.573	2.206	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	635582	PQWQWSWFSOOKNZ-FNGUVFISSA-N	450.516	2.425	0	40	JEAB	
COCCNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O	3840956	CZKHWPWLRARADN-AAMXNRIPSA-N	466.648	2.095	0	40	JEAB	biogenic,in-vitro
O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCCc1ccccc1	4375558	HCGLTECIDHPCKI-UHFFFAOYSA-N	473.526	2.085	0	40	JEAB	
Cc1cc(C)c2cc(CN(CCCO)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1	6301317	JFYCULCNBQTDGD-UHFFFAOYSA-N	458.536	2.489	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)NC(C)C)C2)cc1	9134759	GHPZHFNKWIYLOI-OFNKIYASSA-N	487.622	2.348	0	40	JEAB	
NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O	9315403	HUTLDOWWQJVVQI-UHFFFAOYSA-N	463.471	2.439	0	40	JEAB	
CCOC(=O)c1cnn(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	9494999	DDJWJHQTMDAUJI-UHFFFAOYSA-N	454.936	2.290	0	40	JEAB	
CCN(CC(=O)NCc1cccs1)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	9507287	XSHJRHCGOPVJNJ-UHFFFAOYSA-N	464.613	2.109	0	40	JEAB	
COc1ccc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCC1	9612643	NUKSIGISJFDTQF-OAHLLOKOSA-N	490.534	2.070	0	40	JEAB	
Cc1ccccc1-n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nnc1-c1ccncc1	9612678	CIZADZGWVONIIH-KRWDZBQOSA-N	457.581	2.375	0	40	JEAB	
COc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)N1CCOCC1	9638361	JOKAXBCGZVKWSK-UHFFFAOYSA-N	473.595	2.242	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCCc2ccccc2)cc1	9745233	FJLAHYHYUWXQIV-NRFANRHFSA-N	457.596	2.403	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1NC(=O)c1cccc(Cl)c1	10060034	VQTQUUDTLYKIJV-UHFFFAOYSA-N	451.932	2.487	0	40	JEAB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc3nnn(OCC(=O)Nc4cc(F)cc(F)c4)c3c2)C1	10906070	UNWOZTXPUXFRKA-CYBMUJFWSA-N	465.482	2.197	0	40	JEAB	
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)OCc1nc2ccccc2c(=O)n1Cc1ccco1	11579912	AZBSVFDARHQIDK-LJQANCHMSA-N	459.524	2.285	0	40	JEAB	
CCN(C(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1)[C@H]1CCS(=O)(=O)C1	12531973	XGLWEPGWSCXCPW-ZDUSSCGKSA-N	459.391	2.362	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCC3CCCCC3)c2)C[C@@H](C)O1	12603003	ILOUXAYXTYZCDG-CALCHBBNSA-N	452.573	2.338	0	40	JEAB	
Cc1ccc(NC(=O)CCc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1	12697919	QLYUKVZORFMWGL-UHFFFAOYSA-N	465.597	2.388	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)C[C@@H]3Oc4ccccc4NC3=O)cc2)C[C@@H](C)O1	13037801	ITVVYJZZTHBDSI-MDOVXXIYSA-N	459.524	2.213	0	40	JEAB	
CCOc1cc(C(=O)Nc2nnc(S(=O)(=O)N3CCOCC3)s2)cc(OCC)c1OCC	15941959	JTFITPYUTXNVBX-UHFFFAOYSA-N	486.572	2.007	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3nn(-c4ccc(F)cc4)ccc3=O)cc2)C[C@@H](C)O1	16810156	HLWNUKBRTUBTMW-IYBDPMFKSA-N	486.525	2.422	0	40	JEAB	
CCCCn1c(N)c(N(CCC)C(=O)CCN2C(=O)CSc3ccccc32)c(=O)[nH]c1=O	17344887	GFFLLNYFKWUISK-UHFFFAOYSA-N	459.572	2.191	0	40	JEAB	
O=S(=O)(NCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc2nsnc12	19079899	OHEXZJQXLQKSSN-UHFFFAOYSA-N	472.518	2.206	0	40	JEAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)C(C)C)c1	22017870	XEJSRROTTUXBIB-FQEVSTJZSA-N	487.582	2.280	0	40	JEAB	
CCOc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1	22227919	SCEQCRQZTHOZKA-UHFFFAOYSA-N	489.015	2.281	0	40	JEAB	
COc1ccc(O)c(C(=O)OCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1	23597646	QCLSIKQSQHDLEI-UHFFFAOYSA-N	478.523	2.380	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccc(NC(=O)C3CC3)c2)C1	29422568	DKIBCKMZBNYPIL-GOSISDBHSA-N	460.556	2.357	0	40	JEAB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O	33000622	XODNMWPXHKECQD-VWLOTQADSA-N	480.521	2.020	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CS(=O)(=O)Cc3ccccc3)cc2)n1	35655076	DGCDRPCXKUWJNP-UHFFFAOYSA-N	460.537	2.139	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	36446995	BSRCTHKGIMDMTD-QHCPKHFHSA-N	475.549	2.412	0	40	JEAB	
C[C@@]1(Oc2c[nH]c3ccc(Br)c(Cl)c23)O[C@H](C(=O)O)[C@@](C)(O)[C@](C)(O)[C@]1(C)O	43509415	SINKDOOOXWHCEZ-FWEDZOCSSA-N	478.723	2.415	0	40	JEAB	
COc1cc2oc(=O)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(C)c2cc1OC	43746856	VHQCHJJSAHSMJO-CVEARBPZSA-N	450.491	2.469	0	40	JEAB	biogenic
O=C(NCC(=O)N1CCC(C(=O)N2CCCC2)CC1)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1	48342364	CIEVCXCWRUDRMI-RUZDIDTESA-N	488.588	2.361	0	40	JEAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3COCC(=O)N3Cc3ccccc3)cc2)nc(C)n1	77197617	JHOUKUWNKKPBOE-OAQYLSRUSA-N	495.561	2.260	0	40	JEAB	
CCCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)CC)C2=O)cc1	101416546	PDUBCGNYIZPFQY-OAQYLSRUSA-N	487.578	2.236	0	40	JEAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccc(OC)cc2)c(Cl)c1	222833711	KROQEYAXBCRZGP-UHFFFAOYSA-N	456.948	2.311	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	222954052	IPLAUJAJHYHLPR-MRXNPFEDSA-N	495.573	2.162	0	40	JEAB	
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	223018777	IDDGFIGTZUVZFS-MRXNPFEDSA-N	481.596	2.273	0	40	JEAB	
CCC(C)(C)NC(=O)[C@@H]1N(CC(C)C)C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]21O3	245227609	QGHNBYUNDJJKEH-TTYPXMTQSA-N	459.612	2.476	0	40	JEAB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H](C)NS(=O)(=O)c1cc(C)ccc1OC	408589958	GMDQYQHFPCGVMC-ZDUSSCGKSA-N	466.512	2.113	0	40	JEAB	
CC(=O)N1CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)C[C@](O)(COc2ccccc2)C1	585281814	BKTWDACWTFTIEE-AREMUKBSSA-N	471.573	2.131	0	40	JEAB	
CC[C@@H](C(=O)NCc1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	4354189	KTRTVOCRCWEKDE-HNNXBMFYSA-N	459.503	2.294	0	40	JEAB	
C[C@@H]1Cc2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2N1S(C)(=O)=O	9501648	AYSRQJCHVUJHSG-MRXNPFEDSA-N	495.598	2.073	0	40	JEAB	
CCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)S(=O)(=O)c2ccc(F)cc2)CC1	9764217	USFIPJWYNBDOQC-QHCPKHFHSA-N	489.569	2.135	0	40	JEAB	
CCN(C(=O)CN(Cc1ccc(C(=O)NC2CC2)cc1)Cc1ccco1)[C@H]1CCS(=O)(=O)C1	12761718	NDCNKIYFVXTZQZ-NRFANRHFSA-N	473.595	2.210	0	40	JEAB	
C[C@H](NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NCc1ccc2c(c1)OCO2	12768992	ALUZPYISFSXPHM-KRWDZBQOSA-N	459.568	2.384	0	40	JEAB	
CCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC)c1=O)C[C@@H]1COc2ccccc2O1	12901013	UELLSUBSOJPORN-LJQANCHMSA-N	478.549	2.005	0	40	JEAB	
O=C(CN(Cc1ccccc1Cl)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1	13150967	XBFNWWYWKQSFEO-GOSISDBHSA-N	497.976	2.081	0	40	JEAB	
COc1ccc(OC)c(NC(=O)C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)c1	13732125	CDOBVWAMXCNWHC-UHFFFAOYSA-N	450.495	2.360	0	40	JEAB	
CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)n(C)c1C	17948699	AQQCXDMXFHJVGK-YWEXOHJSSA-N	481.596	2.111	0	40	JEAB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1OC	20566805	ZXWNEDKHSDGJBB-ZVHHKXRTSA-N	469.925	2.340	0	40	JEAB	
COc1ccc(CN2CCN(CC(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1OC	22926757	HSLCZTUWJDWKLT-UHFFFAOYSA-N	456.562	2.309	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCCC3=CCCCC3)CC2)cc1	24060715	KHLGZTOQNKQWEB-UHFFFAOYSA-N	463.600	2.176	0	40	JEAB	
CS(=O)(=O)c1ccc2nc(NC(=O)c3nn([C@H]4CCS(=O)(=O)C4)c4c3CCCC4)sc2c1	27985861	OJTMJQKZRQTANL-LBPRGKRZSA-N	494.620	2.387	0	40	JEAB	
COC(=O)c1cc(-c2csc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(F)cc3)n2)c[nH]1	32908510	NVACIHGDXMEVIU-SNVBAGLBSA-N	452.489	2.369	0	40	JEAB	
Cc1ccc(NC(=O)NC[C@@H](O)COCC(C)C)cc1NC(=O)NC[C@H](O)COCC(C)C	32927873	UTTWLJBPSQMVTR-UXHICEINSA-N	468.595	2.305	0	40	JEAB	
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	34721403	RCVYGMRVMVMWOB-YDRQLGOLSA-N	472.450	2.498	0	40	JEAB	
O=C(Nc1ccccc1)Nc1cccc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c1	40040612	XFTMJKLDJFDVRR-SFHVURJKSA-N	469.523	2.435	0	40	JEAB	
Cc1ccc(C(=O)Nc2ccc(N3CCNC(=O)C3)cc2)cc1S(=O)(=O)N1CCCCC1	40088385	XEMJMEKQROVOPJ-UHFFFAOYSA-N	456.568	2.358	0	40	JEAB	
CN(CC(=O)Nc1ccc(CN2CCC[C@H](C(N)=O)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1	62620939	UTQVFONEACTRGL-KRWDZBQOSA-N	479.002	2.297	0	40	JEAB	
COc1ccc(C(=O)N2CCN(CN3C(=O)N[C@@](c4ccccc4)(C(F)(F)F)C3=O)CC2)cc1	62630665	UGSVQJWIHXLUKE-JOCHJYFZSA-N	476.455	2.420	0	40	JEAB	
CCn1cc(C(=O)N2CCSCC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1	67338378	TZADWBLPEIGGRP-UHFFFAOYSA-N	477.656	2.220	0	40	JEAB	
CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)(C3)C2	101997559	GTMNGZJQAAVELM-JSODFGIGSA-N	491.610	2.202	0	40	JEAB	
COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C)C(=O)NCC(C)C)c1	224438086	UGGOKBKSEKQTPT-QGZVFWFLSA-N	487.578	2.029	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)cc1C	226045142	LWFRCFZSPMUTSC-UHFFFAOYSA-N	459.568	2.428	0	40	JEAB	
O=C(CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)N1CCO[C@@H]([C@H]2CCCO2)C1	1545727793	ZBXOCJXXXNFIQO-ZIAGYGMSSA-N	456.870	2.044	0	40	JEAB	
Cc1cc(CN2C(=O)CC3(CCN(S(=O)(=O)c4ccccc4F)CC3)n3nccc32)no1	1772596494	MIBAAYCXXJZVSG-UHFFFAOYSA-N	459.503	2.436	0	40	JEAB	
O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@@H]34)[C@@H]2C1=O	2707992	YIMRWTWFPZWXIE-GMWSESMLSA-N	462.574	2.446	0	40	JEAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1OC	4411624	WXGSULDCPIAUQJ-JOCHJYFZSA-N	482.581	2.241	0	40	JEAB	
CCSc1nnc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)s1	6153439	YQDFXHLGEUZPEW-UHFFFAOYSA-N	496.640	2.129	0	40	JEAB	
CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)C1=O	8849079	SJQHIDDLWAVWJZ-NRFANRHFSA-N	454.512	2.430	0	40	JEAB	
COc1ccc(N2C[C@@H](C(=O)Nc3c4c(nn3-c3ccccc3)CS(=O)(=O)C4)CC2=O)cc1	8910117	KEDQLYHAXLIBGR-HNNXBMFYSA-N	466.519	2.301	0	40	JEAB	
O=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	9605409	SIRYGLQUFKGBKT-KRWDZBQOSA-N	498.623	2.252	0	40	JEAB	
Cc1cccc(C(=O)N[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccc2)c1	9764158	IZSJSMYQRQIAJD-QHCPKHFHSA-N	495.557	2.102	0	40	JEAB	
CCN(CC)S(=O)(=O)N1CCN(C(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)CC1	10374156	QDVUGTFBWRHRBM-UHFFFAOYSA-N	482.628	2.101	0	40	JEAB	
Cc1nc(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	10525668	WWTDWYJIVPNUTE-UHFFFAOYSA-N	496.593	2.311	0	40	JEAB	
Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	11904039	KFZOMNAFSCTKQW-UHFFFAOYSA-N	483.999	2.226	0	40	JEAB	
Cc1nc(Cc2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)o2)cs1	12568495	AQGQZPZKQOEEAM-UHFFFAOYSA-N	497.599	2.190	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)CC2)cc1	13005044	MASBIWFHLYZSBE-VWLOTQADSA-N	498.605	2.110	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2	13005600	POBQSOXZAREGAH-UHFFFAOYSA-N	491.610	2.060	0	40	JEAB	
CCOC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)sc2c1CCC2	13032108	DUXBYGVIDLEFLL-UHFFFAOYSA-N	477.608	2.359	0	40	JEAB	
O=C(N1CCOCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1	13083774	HIKQICQCOWSNKF-UHFFFAOYSA-N	475.571	2.153	0	40	JEAB	
O=C(CN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CC1)NCc1ccccc1	14117777	JPDQJFJWBKYDMF-SANMLTNESA-N	484.600	2.488	0	40	JEAB	
CC(=O)N(c1nc(/C=C/C(=O)N2CCN(CC(=O)NC3CC3)CC2)cs1)c1ccccc1F	14168308	PQHYUGFYLBDAJV-CMDGGOBGSA-N	471.558	2.403	0	40	JEAB	
Cc1ccc2nc(CSc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)cc(=O)n2c1	14202149	OIFYTKWWRIRZMX-UHFFFAOYSA-N	472.548	2.457	0	40	JEAB	
COCCCN(C(=O)c1ccccc1Br)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	14620614	FWIWXZGHKLATMQ-UHFFFAOYSA-N	453.337	2.221	0	40	JEAB	
CCS(=O)(=O)N(CC(=O)NCc1ccc(-n2ccnc2C)cc1)c1ccc2c(c1)OCCO2	20489254	GDZIQNOSQJDKOC-UHFFFAOYSA-N	470.551	2.424	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(NS(C)(=O)=O)c(C)c1	22520046	XFIKQHGRIVPMSY-UHFFFAOYSA-N	467.569	2.412	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3OC)CC2)N[C@@H]1c1ccc(OC)cc1	22577310	HKLXYKNDSISFSF-FCHUYYIVSA-N	466.538	2.232	0	40	JEAB	
Cc1ccc(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	22792322	HPGWMWJIWPKLHP-VMPITWQZSA-N	498.649	2.285	0	40	JEAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N[C@@H](CN2CCOCC2)c2ccccc2)cc1	23249003	PYGVZOPSDPQXLA-XXBNENTESA-N	474.627	2.363	0	40	JEAB	
O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	25424843	LCCKGCLTWZZDHV-DEOSSOPVSA-N	498.561	2.030	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)n1	30835518	KJUKONQCQHAFBF-UHFFFAOYSA-N	493.542	2.130	0	40	JEAB	
CC(C)Oc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1	31772979	HDKZFOCTSXMVJN-QGZVFWFLSA-N	473.594	2.235	0	40	JEAB	
CC(C)n1ncc2cc(C(=O)O[C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cnc21	32866041	JSCVUYLPVJLDJR-QGZVFWFLSA-N	485.566	2.091	0	40	JEAB	
Cc1ccc(S(=O)(=O)Nc2ncc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)cn2)cc1	33783090	YHECXILLPDOVNU-UHFFFAOYSA-N	469.475	2.397	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCC(O)CC1)OCCO3	57595239	QPIFLKDKPGQRSH-QHCPKHFHSA-N	492.511	2.019	0	40	JEAB	
COc1cc(NS(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)c(C(=O)O)cc1OC(F)F	62581502	LUAISNRJXCKNEV-UHFFFAOYSA-N	486.449	2.268	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)NC[C@]23C=C[C@@H](O2)[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c(C)c1	100041660	KVOUSIFQPOOOBU-YCFYUYSTSA-N	466.559	2.399	0	40	JEAB	
C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@H]34)[C@@H]2C1=O	100922285	NAGBRRLNSAIHDO-NEIQABSWSA-N	472.544	2.088	0	40	JEAB	
CC(C)c1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@H](n1ccc(O)nc1=O)[C@@](C)(O)CO2	257227339	FOVQNRZFXOXJCU-CPJSRVTESA-N	495.580	2.196	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(=O)OC	409095331	HNSLKMSZZIARRT-WOJGMQOQSA-N	467.478	2.477	0	40	JEAB	
NC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)C1	409140487	DYUNGJMJGRFKDU-LLVKDONJSA-N	450.264	2.444	0	40	JEAB	
CN(C)S(=O)(=O)c1cccc(CNC(=O)C2(NC(=O)NCc3ccccc3)CCCC2)c1	1637219001	ZOPLCMIMBNECSV-UHFFFAOYSA-N	458.584	2.365	0	40	JEAB	
CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3-c3nnn(CC(N)=O)n3)c(=O)oc2c1	1372730	MBRARVXLKRRBJU-UHFFFAOYSA-N	461.482	2.030	0	40	JEAB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C4CCCCC4)[C@H]3SC2)s1	2803227	LFSZDJRVXFVEDY-MLGOLLRUSA-N	454.599	2.258	0	40	JEAB	
O=C(CNc1ccccc1C(=O)NC[C@@H]1CCCO1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	8710900	IFIHQTNTMUFECL-IBGZPJMESA-N	486.594	2.431	0	40	JEAB	
Cc1c(C)c2c(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc3c(c2oc1=O)CCC(C)(C)O3	8877636	CDKRSRFPTYDWGL-NRFANRHFSA-N	488.537	2.234	0	40	JEAB	biogenic
CCOc1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1S(=O)(=O)N1CCCC1	9412882	NBOBPEZUKXNIEG-UHFFFAOYSA-N	456.524	2.218	0	40	JEAB	
Cc1cc(C)cc(-c2nc(SCC(=O)Nc3cc(C)on3)c3c(=O)n(C)c(=O)n(C)c3n2)c1	9517576	IAYUJHFRYMEHNL-UHFFFAOYSA-N	466.523	2.338	0	40	JEAB	
CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1	9580096	MAQCLDFHZSAZRF-UHFFFAOYSA-N	498.492	2.047	0	40	JEAB	
Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1	9660346	NATOUURCCCYGIK-UHFFFAOYSA-N	456.528	2.412	0	40	JEAB	
COc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1	9662036	BXEYFLFEONWGSY-UHFFFAOYSA-N	495.985	2.458	0	40	JEAB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1	9807355	ZNRMRAVQKWHMDN-FQEVSTJZSA-N	482.606	2.413	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)NC(=O)NC3CCCC3)n2c1	11182191	PTRZTCOSPFRTFC-CYBMUJFWSA-N	468.605	2.009	0	40	JEAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C1=O	12689721	PYGFRSUNTTYJTG-HSZRJFAPSA-N	470.551	2.267	0	40	JEAB	
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	12776785	AVXAFNBZDRFPCB-UHFFFAOYSA-N	487.409	2.490	0	40	JEAB	
COc1ccccc1NC(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)C(C)(C)O2	12875594	BCDSFYNZWGKDEK-UHFFFAOYSA-N	453.495	2.310	0	40	JEAB	
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)NCC1CCCCC1	12879439	YUNXZLMIMXUNKL-QGZVFWFLSA-N	494.610	2.487	0	40	JEAB	
Cc1cc(N2CCN([C@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)CC2)nc(C(C)C)n1	15032857	BHTOWHMYVNAZPB-GOSISDBHSA-N	474.631	2.308	0	40	JEAB	
CCOc1cc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc(OCC)c1OCC	16689895	BMHPCPSOHVNQNU-UHFFFAOYSA-N	485.585	2.472	0	40	JEAB	
Cc1ccc(-n2c(S[C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3ccccc3c2=O)nc1	18439483	ZFPOTFKIKMXSFK-CVEARBPZSA-N	472.592	2.215	0	40	JEAB	
Cc1c(NC(=O)C2=CC(c3ccc(F)cc3)=NS(=O)(=O)N2C)c(=O)n(-c2ccccc2)n1C	20293764	PQSRHMXXTIYRKY-UHFFFAOYSA-N	469.498	2.125	0	40	JEAB	
Cc1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)cc1Cl	22706058	AMUKLVMKFJGOFX-WIYYLYMNSA-N	469.925	2.265	0	40	JEAB	
O=C([C@H]1COc2ccccc2O1)N1CCN(c2cnn(Cc3ccccc3)c(=O)c2Cl)CC1	25057517	UPOOHPXNCKYLLB-OAQYLSRUSA-N	466.925	2.434	0	40	JEAB	
CC(C)n1c(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)nc2cc3c(cc2c1=O)OCCO3	28555893	SQBSJNGTOXVALS-UHFFFAOYSA-N	492.532	2.482	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)C2=NN(c3ccccc3)C(=O)[C@@H](C)N2)cc1	31545280	CROSAEZZETZLPU-IAGOWNOFSA-N	471.583	2.233	0	40	JEAB	
CC[C@H](C)N(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1	32667914	SLBWESOGMKYIMU-HOCLYGCPSA-N	475.596	2.015	0	40	JEAB	
COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	32870789	AVGWMXOEZKDHBW-LJQANCHMSA-N	468.510	2.365	0	40	JEAB	
COCCCn1cnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	36391680	WQUAJHXLJAFNCZ-UHFFFAOYSA-N	489.623	2.093	0	40	JEAB	
O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	39984213	RNOWVNYXPOSCNT-UHFFFAOYSA-N	470.334	2.434	0	40	JEAB	
O=C(NCc1cccc(N2CCOC2=O)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	71818900	BGNIZCVAACSVDI-KRWDZBQOSA-N	461.515	2.499	0	40	JEAB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)n1	96437988	ANTWLZRUDAYMAZ-OALUTQOASA-N	485.566	2.398	0	40	JEAB	
CSCC[C@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O	96924576	SOMPFDSHVDNWIO-FGTMMUONSA-N	467.613	2.172	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O	224574788	IALJSXLWGZOIIL-HXUWFJFHSA-N	491.610	2.413	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(C)(=O)=O)cc1OC	224765602	RYOKZMXHLFYBON-UHFFFAOYSA-N	461.584	2.382	0	40	JEAB	
Cc1cc(N2CC[C@](O)(CNC(=O)c3ccc(OCCN4CCCC4=O)cc3)C2)c2cnccc2n1	257214053	CKIBMONYNWLTRJ-MHZLTWQESA-N	489.576	2.311	0	40	JEAB	
CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1CC[C@](O)(CN2CCN(c3ccccc3)CC2)C1	257255057	KFXSHROATHMOQF-SANMLTNESA-N	468.573	2.120	0	40	JEAB	
CN1CCN(C(=O)C[C@H]2CN(C(=O)CCn3ccnc3)CC[C@@H]2Oc2cccc(Cl)c2)CC1	257285334	PGQXFEAYTQDCGE-UGKGYDQZSA-N	474.005	2.387	0	40	JEAB	
COc1ccc(-c2ccc3c(c2)S(=O)(=O)N(C)CC2(CCN(S(C)(=O)=O)CC2)CO3)cc1	306135137	OIUYPWSEBCVSGC-UHFFFAOYSA-N	480.608	2.417	0	40	JEAB	
O=S(=O)(c1ccc2nnn(OCc3csc(-c4ccccc4)n3)c2c1)N1CCOCC1	2645614	SCCRQYSJUYTHLR-UHFFFAOYSA-N	457.537	2.205	0	40	JEAB	
NC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1	3357396	RANVGLSYASDHAM-UHFFFAOYSA-N	481.924	2.483	0	40	JEAB	
C[C@@H](OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCCO2	3366076	ONMIYELHRWVKPB-CYBMUJFWSA-N	468.915	2.302	0	40	JEAB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1S(=O)(=O)N1CCCCC1	9154262	XVHNDHYIKYJTJN-MRXNPFEDSA-N	461.540	2.450	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	9222692	AYGSCMASFSRXCF-FQEVSTJZSA-N	470.551	2.285	0	40	JEAB	
O=C(CSc1nnc2c(Cl)cc(Cl)cn12)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	9223943	PHWSETHAUDPNER-CHWSQXEVSA-N	479.411	2.323	0	40	JEAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCc3ccccc3)CC1)n2Cc1ccccc1Cl	9290936	JRZDQKAGSSHWIY-UHFFFAOYSA-N	478.984	2.490	0	40	JEAB	
O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccco1	9385490	MXWYMENISWGMPM-OAQYLSRUSA-N	483.546	2.280	0	40	JEAB	
C[C@@H](CSc1ncccn1)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	9518762	KRHDKKQWVDJHCM-OAHLLOKOSA-N	451.556	2.278	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1cccs1	9666597	LMOVJFIKUJUOTJ-UHFFFAOYSA-N	450.538	2.015	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)[C@H](C)O)cc1	9724178	BAQAXVUZRHPDON-KXBFYZLASA-N	490.500	2.429	0	40	JEAB	
O=C(NCCc1ccc(F)cc1)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccccc1	9743028	YKNYDQVUZFLSFH-HXUWFJFHSA-N	461.559	2.234	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)n(C)c1=O	9949793	LUQQWHGSZNINPX-UHFFFAOYSA-N	454.556	2.218	0	40	JEAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ncc(Cc3c(Cl)cccc3Cl)s2)n(C)c1=O	11582904	RXBXPKDFSXDRKH-UHFFFAOYSA-N	479.349	2.427	0	40	JEAB	
C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	12425497	OLBVMOPWCWIRSB-UGSOOPFHSA-N	477.564	2.310	0	40	JEAB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCCO2	12590442	KGIMGDVDDIBVNE-UHFFFAOYSA-N	458.536	2.344	0	40	JEAB	
COc1cc(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc(OC)c1OC	12911097	BEJUBCCCWQMTHU-UHFFFAOYSA-N	470.494	2.066	0	40	JEAB	
COc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1OC	13371963	JMRCJWPGZRIPOZ-LPHOPBHVSA-N	459.973	2.086	0	40	JEAB	
CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@H]1CCCO1	13609317	ZIZTVCUYRSIGRF-ZSDSOXJFSA-N	457.527	2.190	0	40	JEAB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(=O)NC3CCCCC3)CC2)cc1	14013689	VHPQYJGAINPULB-UHFFFAOYSA-N	464.632	2.449	0	40	JEAB	
COCCN(C(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O)[C@H]1CCS(=O)(=O)C1	14086098	XWXOINYLHBBYGG-KRWDZBQOSA-N	475.592	2.096	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)CC2)cc1	14248584	NVTFVWCBIVXQPL-RUZDIDTESA-N	498.605	2.133	0	40	JEAB	
COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	15970075	VKYRPVHFSWQZTP-PDFGSZSQSA-N	478.936	2.431	0	40	JEAB	biogenic
COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC)c(OC)c1)N1N=CC=C[C@H]21	15974710	DFOCVBLERFIDIK-HLRQEUIKSA-N	489.484	2.087	0	40	JEAB	
NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12	16010123	DOPJVAJGQKKKDB-IYCJUYGXSA-N	454.486	2.030	0	40	JEAB	
CC(C)CN(C(=O)COC(=O)c1ccc(Cl)nc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	18218625	WABOBCQEFKCDRN-UHFFFAOYSA-N	485.928	2.062	0	40	JEAB	
O=C(CSc1ncnc2ccsc12)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	22005339	PVXKZLSTIDYBDV-UHFFFAOYSA-N	464.594	2.121	0	40	JEAB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(CCN4CCCC4)CC3)c2)cc1	22932116	GBKGZRKBUXLXOW-UHFFFAOYSA-N	486.638	2.374	0	40	JEAB	
Nc1ccc2c(c1)OCCOCCOCCOc1ccc(N)cc1OCCOCCOCCO2	27825809	QQCMZDUTBUHTLX-UHFFFAOYSA-N	478.542	2.146	0	40	JEAB	
Cc1nn(C)c(C)c1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	30595682	GGCITMMDUSFTSG-HNNXBMFYSA-N	473.521	2.389	0	40	JEAB	
O=C(CCNC(=O)c1ccc(F)cc1F)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	32936612	BWFYXMMPONIXRA-UHFFFAOYSA-N	451.495	2.186	0	40	JEAB	
O=c1cc(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2sc(-c3ccccc3)nn12	41077613	NBLFXZOTLJHMEE-UHFFFAOYSA-N	473.605	2.386	0	40	JEAB	
O=C(NCCN1CCN(c2ccccc2)CC1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12	56923777	CBMKBANUXWTXIC-UHFFFAOYSA-N	487.604	2.385	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)c1	57363962	ZIRDSRDWAYMCNT-UHFFFAOYSA-N	460.600	2.492	0	40	JEAB	
CCOc1cc([C@@H]2NC(=O)NC(CN3CCN(c4ccccc4OC)CC3)=C2C(=O)OC)ccc1O	67285720	SKVFGLGGOYHTIV-DEOSSOPVSA-N	496.564	2.403	0	40	JEAB	
C[C@H]1CCCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)C1	67337505	HTZQXIOMEAJYPP-INIZCTEOSA-N	466.007	2.457	0	40	JEAB	
COc1ccc(N2C[C@H](C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)CC2=O)c(OC)c1	82059959	PWXVNYGCJURVEY-OVEPSTSESA-N	496.545	2.304	0	40	JEAB	
COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)C=C2	96116517	NHQBBLDKRQYEHQ-UHFFFAOYSA-N	479.533	2.132	0	40	JEAB	biogenic
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H](N3CCc4c([nH]c5ccccc45)C3)C2=O)c1	100792258	XMVSKCXCWBIFCP-NRFANRHFSA-N	461.474	2.431	0	40	JEAB	biogenic
Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1	102280131	UFJFUTSOOZHZJT-CRDSNDKQSA-N	498.586	2.004	0	40	JEAB	
CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	223096466	OMNFJVSXGNYHGA-FQEVSTJZSA-N	478.590	2.300	0	40	JEAB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)OC)Oc4ccccc43)C2)cc1	260740014	LCTCKFQZEKTYEB-HTAPYJJXSA-N	488.562	2.453	0	40	JEAB	
Cc1ccccc1CN(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1	408621589	NLOZJLVMLYJBCR-UHFFFAOYSA-N	466.003	2.288	0	40	JEAB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1C(=O)N1CCOCC1	408693445	UVKVWQYZBYMIGZ-UHFFFAOYSA-N	475.567	2.497	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(C)cc43)c(=O)n2[C@H]1c1ccccc1OC	409120311	UZUHUKHIBDXCRK-AGGMBTAESA-N	489.553	2.438	0	40	JEAB	
O[C@H]1CCN(CC2(O)CCN(c3ccccc3F)CC2)C[C@]1(O)COc1cc(F)ccc1F	585283145	QFVBDEAZNRJXQZ-UPVQGACJSA-N	466.500	2.312	0	40	JEAB	
CN1CCC2(CCCCN(C(=O)Cc3c[nH]c4ccccc34)CC[C@H](O)[C@H](O)COC2=O)CC1	643578961	MZKMJZKAKYJHHT-XZOQPEGZSA-N	471.598	2.090	0	40	JEAB	
CC(=O)N1CCN(Cc2cccc(OCCN(C)C)c2)C[C@](O)(COc2cccc(F)c2)C1	2037949462	SAAFZAXAXCLRFX-RUZDIDTESA-N	459.562	2.240	0	40	JEAB	
COc1ccc(-n2nnnc2SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	9492414	OJXOYMJNHYJBPT-UHFFFAOYSA-N	459.553	2.430	0	40	JEAB	
CSc1nc2nc(C)c(CC(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(C)n2n1	9534790	UKNDPHJQNXDHCI-UHFFFAOYSA-N	492.602	2.068	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1	9588891	FLYIAAQMHAQRMZ-UHFFFAOYSA-N	454.888	2.157	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)NC(=O)N[C@@H]1C	9639710	HBXUFUOXGOFQHZ-OAHLLOKOSA-N	476.489	2.120	0	40	JEAB	
CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C2CC2)n1C	9725976	LJDJLZWFKJLYFB-UHFFFAOYSA-N	495.627	2.231	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	9731048	MKIAGEGZHWVNPY-LJQANCHMSA-N	490.601	2.386	0	40	JEAB	
CCCCn1c(N)c(N(CC(C)C)C(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c(=O)[nH]c1=O	9883580	DYXDTWSBUWLTGU-UHFFFAOYSA-N	490.532	2.253	0	40	JEAB	
CC(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)Oc2ccccc21	9915517	QDJKOVGMBPXXEO-IBGZPJMESA-N	453.480	2.030	0	40	JEAB	
CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c2ccccc21	10744212	AMNBYFZIVNLQTD-UHFFFAOYSA-N	468.988	2.071	0	40	JEAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N1CCc2ccccc21	10794059	XYJKIDPGQGHJKE-HNNXBMFYSA-N	478.954	2.496	0	40	JEAB	
CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	12921893	STQHDVIVHLNBLT-FQEVSTJZSA-N	453.580	2.380	0	40	JEAB	
C[C@@H](NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc2c(c1)OCO2	13120523	IRVXLHFVSPNDLA-MOVXZBDNSA-N	457.552	2.211	0	40	JEAB	
CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cc1	22333457	XVOYOFOSTRCYJC-OAHLLOKOSA-N	454.570	2.132	0	40	JEAB	
COc1ccc([C@H](CC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)NC(C)=O)cc1	22900473	RDQGEQQQCZNUFS-QHCPKHFHSA-N	473.595	2.412	0	40	JEAB	
Cc1nc(COc2ccccc2C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)no1	23692930	ZDFCDHNEBGPWOX-UHFFFAOYSA-N	453.474	2.493	0	40	JEAB	
COc1ccc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc1S(=O)(=O)N1CCCC1	23881507	KAHHLSIDXHCBKD-OAQYLSRUSA-N	473.595	2.283	0	40	JEAB	
Cc1cc(SCC(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c(C)cc1Br	25208336	LVVPOZRNAMJOSA-UHFFFAOYSA-N	450.424	2.109	0	40	JEAB	
O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	25776838	NBZJBMKLHOKDFL-UHFFFAOYSA-N	483.546	2.445	0	40	JEAB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCCn1cnc2c(C)cccc2c1=O	32847869	BEPYBMNIKJAUTQ-UHFFFAOYSA-N	461.522	2.397	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)cc1	35355095	OACGTIRPNHNJIV-QFIPXVFZSA-N	485.606	2.436	0	40	JEAB	
O=C(CN1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1)Nc1cccc(F)c1	35414302	WEZDTDWRHSEIKH-UHFFFAOYSA-N	465.529	2.325	0	40	JEAB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)o3)cc2)n1	35597464	ISGNZZGWVDWYOX-UHFFFAOYSA-N	491.551	2.216	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@@H](C)[C@H]2C)C1	36390228	YRRPNMVXEZUBGB-NEYJZJCJSA-N	493.626	2.328	0	40	JEAB	
O=C(Cn1cnc2nc(N3CCOCC3)sc2c1=O)Nc1ccc(Br)cc1	45970428	HZWPBUDUWPNJMA-UHFFFAOYSA-N	450.318	2.091	0	40	JEAB	
C[C@@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)NC(=O)NC1CCCCC1	49611710	VLANFVBLNKZHRW-CQSZACIVSA-N	451.545	2.308	0	40	JEAB	
Cc1ccc(Cn2c(CN3CCN(c4ccccc4F)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	57129028	GNLYRLOLFKRFMR-UHFFFAOYSA-N	476.556	2.252	0	40	JEAB	
CC(=O)N1C(=S)NC(=O)/C1=C1/C(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc21	100894793	MRGIUGQYKZPVDD-ZCXUNETKSA-N	454.895	2.300	0	40	JEAB	
COc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)cc1S(=O)(=O)N1CCCCC1	223280033	FCVLBDDPMLUEIB-OAQYLSRUSA-N	495.623	2.441	0	40	JEAB	
CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCO2	224563112	OBPJCFYCBLIJOU-UHFFFAOYSA-N	489.594	2.110	0	40	JEAB	
O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(OC(F)(F)F)cc3)C2)C(=O)N1Cc1ccccc1F	225389955	ZJLVIONCGGYQKH-XLIONFOSSA-N	493.457	2.283	0	40	JEAB	biogenic,in-vitro
COc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3C)cc2)cc1N1C(=O)CCC1=O	225799302	GSMVGXPFPGLFON-UHFFFAOYSA-N	454.508	2.321	0	40	JEAB	
COc1ccc(CN2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCN(C)CC3)C2)cc1O	257298492	RLXZJZNBYNFGNU-AREMUKBSSA-N	487.572	2.354	0	40	JEAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)C1	260728288	AHAFLHMPFYBENK-NFBKMPQASA-N	485.606	2.201	0	40	JEAB	
COc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)c1	667004	JCUYUFMHOGBQDV-UHFFFAOYSA-N	483.525	2.361	0	40	JEAB	
CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O)[C@@H]1CCS(=O)(=O)C1	3363523	AYNZPEXHPKZPOG-GOSISDBHSA-N	498.557	2.296	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NC1CCCCC1	4058026	GNMYMLYQPAXXDQ-UHFFFAOYSA-N	493.626	2.304	0	40	JEAB	
Cc1csc(CC(=O)N2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)n1	8855716	HITIJLVRGYAATQ-UHFFFAOYSA-N	490.651	2.082	0	40	JEAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1=NN(c3ccccc3)C(=O)CC1)n2CCC	9130010	CUGOKGCLMXTGMH-UHFFFAOYSA-N	480.525	2.323	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C)cc1	9223130	GWGTYERYIXJOKN-UHFFFAOYSA-N	451.599	2.449	0	40	JEAB	
NC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O	9235309	YMLBABALPYVFJV-DEDYPNTBSA-N	496.545	2.062	0	40	JEAB	
COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(COc4ccccc4F)n3N)nc2c1	9487073	AAJAKNKMIDAIOT-UHFFFAOYSA-N	456.459	2.025	0	40	JEAB	
Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@]1(C3)C(=O)NC(=O)N(CC(C)C)C1=O	9510914	HKVMJHRWQHANKL-BXKMTCNYSA-N	451.527	2.029	0	40	JEAB	
Cc1c(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c(=O)n(-c2ccccc2)n1C	9620018	BXXDZGBIYUPECH-FQEVSTJZSA-N	472.505	2.067	0	40	JEAB	
O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC[C@@H]1CCCO1	9662346	IHPKCDSHVRVOHN-KRWDZBQOSA-N	466.943	2.271	0	40	JEAB	
COCCn1c(=O)c2c(nc3n(-c4ccc(OC)cc4OC)c(-c4ccccc4)cn23)n(C)c1=O	9713333	XBHUSADBWKLUSQ-UHFFFAOYSA-N	475.505	2.469	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cc(=O)n4cc(C)ccc4n3)CC2)cc1	9963986	FIECXNLBKOVQEK-UHFFFAOYSA-N	455.536	2.455	0	40	JEAB	
O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCC(=O)N1CCN(C(=O)c2ccco2)CC1	12539794	TWYPUDJCHVLMSS-UHFFFAOYSA-N	464.400	2.176	0	40	JEAB	
Cn1ccnc1C(=O)c1ccc(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	12548353	JDANKBHNNAXJJT-QGZVFWFLSA-N	477.546	2.451	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1	12554989	FHDYGLFMKUTFOO-UHFFFAOYSA-N	480.930	2.402	0	40	JEAB	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F	12621514	XIXXWEIBETUPHM-FQEVSTJZSA-N	483.468	2.209	0	40	JEAB	
C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N1c2ccccc2NC(=O)C1(C)C	12891143	VUQOZNKUHJDTQB-HRCADAONSA-N	455.511	2.247	0	40	JEAB	
COc1cc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)ccc1OCC(=O)N1CCOCC1	14135565	MPMASFALGMBKGJ-UHFFFAOYSA-N	478.549	2.450	0	40	JEAB	
COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCN(C)CC1)S(=O)(=O)c1ccccc1	22829464	RWYOJRABGRKJCW-UHFFFAOYSA-N	495.045	2.298	0	40	JEAB	
C[C@@]1(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2C(=O)O1	23125045	UVQUXHFJQMHZBN-NRFANRHFSA-N	464.927	2.471	0	40	JEAB	
C[C@@H](OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccccc1	25066569	HOIDGXUKNLKMQI-YLJYHZDGSA-N	488.562	2.201	0	40	JEAB	
Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)NCc1ccc(S(N)(=O)=O)cc1	27936520	KNQAUTZRQPEDCB-SECBINFHSA-N	469.283	2.498	0	40	JEAB	
CCOC(=O)C1=C(COC(=O)CSCc2noc(C)n2)NC(=O)N[C@@H]1c1ccc(OC)cc1	32936152	PORRQHCJFBLSOJ-LJQANCHMSA-N	476.511	2.034	0	40	JEAB	
CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(OCc3c(C)noc3C)cc2)c(=O)[nH]c1=O	32988040	KHCAUMQLJFKANF-UHFFFAOYSA-N	485.541	2.396	0	40	JEAB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)cc1	33741255	CYEWDBCZTNZLGI-UHFFFAOYSA-N	455.496	2.183	0	40	JEAB	
CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	36450902	NZFQSFROGOGSCY-UHFFFAOYSA-N	485.606	2.259	0	40	JEAB	
CCN(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1cc(C)ccc1OC	39986056	GTXUWUKSWKGYHO-UHFFFAOYSA-N	480.539	2.457	0	40	JEAB	
C[C@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2	49605874	WACHGQWSVSBYKU-AWEZNQCLSA-N	460.508	2.194	0	40	JEAB	
O=C(CSc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	89787975	RCFONPXMXBJHPP-UHFFFAOYSA-N	452.529	2.222	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O	222554304	UAQHGJMWIULRQM-AWEZNQCLSA-N	455.939	2.408	0	40	JEAB	
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	223112303	SOSFPXLDKWBDOV-CVEARBPZSA-N	475.542	2.302	0	40	JEAB	
COc1ccc(S(=O)(=O)NCCOc2ccccc2Cl)cc1C(=O)N1CCOCC1	224034141	FMLXADCKPQCHJW-UHFFFAOYSA-N	454.932	2.178	0	40	JEAB	
CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	224095310	MRAFZFCQCBOLHB-HXUWFJFHSA-N	474.627	2.489	0	40	JEAB	
O=C(CN1C(=O)N/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O)Nc1ccc(Cl)cc1	409251665	VMVDSMINFRGZIK-MOSHPQCFSA-N	498.923	2.109	0	40	JEAB	
C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CC[C@@](C)(CCO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC3=CC[C@@H]12	618005695	MHRXJYCBHPYIQC-ZDAHQFRZSA-N	482.614	2.227	0	40	JEAB	biogenic,in-vitro
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)Cn2cccn2)CC(=O)N1	643557308	YJSMZNZZNAHZQX-LJQANCHMSA-N	490.004	2.499	0	40	JEAB	
O=C(NC[C@@H](C[C@H](NC(=O)c1ccccc1)C(=O)O)NC(=O)c1ccccc1)c1ccccc1	5395507	GTZIGGKYGDPXNV-YADHBBJMSA-N	459.502	2.488	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C4CC4)n3C3CC3)CC2)cc1	9454462	MXMNSOHYOWIREX-UHFFFAOYSA-N	477.612	2.124	0	40	JEAB	
CC(=O)c1cccc(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@H](C)O)c1	9508660	SWJDUSGSRSVWRC-QMHKHESXSA-N	484.530	2.252	0	40	JEAB	
C[C@@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)N1C(=O)c2ccccc2C1=O	9580406	DBVSLEKKJDHTPX-INIZCTEOSA-N	499.545	2.028	0	40	JEAB	
O=C(Nc1ccnn1Cc1ccncc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	9672388	YRIJHMIRHUBWNB-UHFFFAOYSA-N	450.524	2.126	0	40	JEAB	
CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1cc(OC)ccc1OC	9761809	IJAGVJWWQUEZBC-UHFFFAOYSA-N	453.451	2.444	0	40	JEAB	
Cc1ccccc1-n1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1N1CCOCC1	9847185	NRMXLRITQNZDPK-SFHVURJKSA-N	481.578	2.461	0	40	JEAB	
COc1cc(NC(=O)CSc2nnc(-c3nonc3NC(C)=O)n2C)c(OC)cc1Cl	9878061	FKWSIUWYKCCSRC-UHFFFAOYSA-N	467.895	2.225	0	40	JEAB	
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)NCc3cccc(NS(C)(=O)=O)c3)CC2)cc1	10361251	GHPVOQSUKKTDNH-UHFFFAOYSA-N	494.639	2.398	0	40	JEAB	
CC(C)(C)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1	12549820	KSPBDTVSVGPEQI-UHFFFAOYSA-N	452.573	2.470	0	40	JEAB	
CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC(=O)Nc2ccccc2Br)c1=O	13016708	PXIOUVLUIBRTFI-UHFFFAOYSA-N	471.311	2.244	0	40	JEAB	
CN1CCCN(C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c2nc3ccccc3nc21	13147931	KPKIXIVGEIFZOQ-UHFFFAOYSA-N	485.541	2.277	0	40	JEAB	
c1ccc(-n2nnnc2Sc2nc3nonc3nc2Sc2nnnn2-c2ccccc2)cc1	13306030	BPAXLBXIYBFCOR-UHFFFAOYSA-N	474.495	2.267	0	40	JEAB	
O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	14093568	LPFVRXQUUDWOGQ-UHFFFAOYSA-N	497.364	2.307	0	40	JEAB	
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2C(=O)CCC2=O)cc1	18108718	PNCQNWFZAIKRNC-UHFFFAOYSA-N	469.563	2.440	0	40	JEAB	
O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1CCN1CCOCC1)Nc1ccc(F)cc1	19914038	CNSBMEOPWZRBPT-HXUWFJFHSA-N	456.543	2.489	0	40	JEAB	
COc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(C)(=O)=O)c(OC)c1	20112349	CXUHHOWVQRPLCX-UHFFFAOYSA-N	458.540	2.280	0	40	JEAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1cc(OC)ccc1OC	20328229	CVNANZBDQADKMI-HXUWFJFHSA-N	460.508	2.349	0	40	JEAB	
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1	20491269	NBCXAMNLCVKNPB-UHFFFAOYSA-N	489.579	2.377	0	40	JEAB	
COc1cc2ncn(CC(=O)N[C@H](C(=O)N3CCc4ccccc4C3)C(C)C)c(=O)c2cc1OC	20760968	KVJDXTBGNMZFMX-DEOSSOPVSA-N	478.549	2.139	0	40	JEAB	biogenic
COC(=O)C1CCN([C@@H](c2cc(OC)c(OC)c(OC)c2)c2sc3ncnn3c2O)CC1	22609964	IFLVUSXBINXJKJ-INIZCTEOSA-N	462.528	2.497	0	40	JEAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCOCC4)CCCCC3)CC2)c1	24573741	MMLYEEXLWLBSJA-UHFFFAOYSA-N	491.654	2.441	0	40	JEAB	
O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Br)N1CCC2(CC1)OCCO2	24995969	TVGAPCSAWWTCBD-UHFFFAOYSA-N	459.362	2.213	0	40	JEAB	
COc1ccc(C2=NN(C(=O)CN3CCN(CC(=O)N4CCCC4)CC3)[C@@H](c3ccco3)C2)cc1	25052984	NCNLWNSEJIJZER-HSZRJFAPSA-N	479.581	2.206	0	40	JEAB	
Cc1nc(N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c2c3c(sc2n1)CCCC3	26776521	QUYREYISNFUEDN-GASCZTMLSA-N	465.645	2.355	0	40	JEAB	
Cc1nc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)sc1SCC(N)=O	31797211	ZBBPBHHFRNRCOI-UHFFFAOYSA-N	459.479	2.283	0	40	JEAB	
CN(CC(=O)NCCN1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc2ccccc2c1	32065656	ANFFMWKGBBPQCT-UHFFFAOYSA-N	480.634	2.394	0	40	JEAB	
CCN(CC(=O)NCC1(N2CCOCC2)CCCCC1)CC(=O)Nc1ccc(NC(C)=O)cc1	32753368	IKPFPBCCBSBJHF-UHFFFAOYSA-N	473.618	2.057	0	40	JEAB	
Cc1cn([C@@H]2C[C@H](OC(=O)c3ccccc3)[C@H](COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O	35183170	SNKWLBSAKXIYKF-UFYCRDLUSA-N	450.447	2.215	0	40	JEAB	biogenic
Cc1cccc(NC(=O)CCNS(=O)(=O)c2cc(N(C)S(C)(=O)=O)c(C)cc2C)c1	95116986	KQAFDQAWGHUCFX-UHFFFAOYSA-N	453.586	2.315	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(OC)cc3OC)C2=O)cc1	95481459	ZPHJVUHJYOLVTQ-UXHICEINSA-N	453.455	2.034	0	40	JEAB	
CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)Nc1ccc(N4CCOCC4)cc1)(C3)C2	102788290	FJAZKKXKJGKFMB-DLKVDTICSA-N	455.555	2.480	0	40	JEAB	
Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(CC(=O)O)C(=O)[C@@H]12	105685318	FBFLAKLJZPCBTA-HPAKLTHUSA-N	456.545	2.303	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	222380382	COYQQPFCPAFJRU-HNNXBMFYSA-N	453.511	2.203	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1OC	222730223	FQBMLCRVMKGMQA-UHFFFAOYSA-N	463.556	2.491	0	40	JEAB	
CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	222973139	HFWZUMANXOSRTP-QGZVFWFLSA-N	457.552	2.165	0	40	JEAB	
CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	224022759	CUUGNIKFPAKVTK-KRWDZBQOSA-N	477.583	2.023	0	40	JEAB	
COC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc(C(=O)OC)c1	408616036	FEVCJZJYPQIHQF-CYBMUJFWSA-N	464.496	2.062	0	40	JEAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCC(=O)OC	409202236	QPXJQVYATCXRES-LICLKQGHSA-N	471.441	2.308	0	40	JEAB	
COc1cc(OC)c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC	3316364	ATNRGLNCPKZENR-UHFFFAOYSA-N	455.467	2.306	0	40	JEAB	
COc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccc3c(c2)OCO3)c1	9109675	LLWNABVURNFIKE-UHFFFAOYSA-N	459.462	2.139	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)cc2)C[C@H](C)O1	9222542	QEXYXJMWKNDCBK-HOTGVXAUSA-N	484.571	2.426	0	40	JEAB	
Cc1c(CCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12	9340756	LHJOSHZPGJPXJT-QZTJIDSGSA-N	461.536	2.352	0	40	JEAB	
O=C1CCCN1c1ccc(S(=O)(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1	9414971	OQUGVDNAWLLWQL-INIZCTEOSA-N	454.595	2.253	0	40	JEAB	
Cc1ccc(C)c(N2N=C(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)CCC2=O)c1	9492266	BWRABMCUKGHMGJ-UHFFFAOYSA-N	472.542	2.458	0	40	JEAB	
CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(NC(C)=O)cc1)c(=O)n2Cc1ccccc1	9583962	IUEUVYXSTXJEJN-UHFFFAOYSA-N	460.494	2.025	0	40	JEAB	
Cc1ccccc1Cn1c(N2CCN(CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	9714208	HGNFUPAVVHZBSR-UHFFFAOYSA-N	458.566	2.145	0	40	JEAB	
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OS(=O)(=O)c1ccc2c(c1)OCCO2	9761642	LHWWULITRPESFB-UHFFFAOYSA-N	472.475	2.257	0	40	JEAB	
C[C@@H]1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)C1	12289099	REFSOMWUBGGBPW-UKRRQHHQSA-N	496.395	2.417	0	40	JEAB	
Cc1sc2ncnc(OCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2c1C	12873038	OSKVLEYADPFINH-SFHVURJKSA-N	468.535	2.198	0	40	JEAB	
COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc1)CC2	13690041	IHUKHUBHRXONJE-UHFFFAOYSA-N	494.591	2.153	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@H](c1ccco1)N1CCCC1)n2C	14047943	WHVANWODEFXIIS-HXUWFJFHSA-N	473.599	2.303	0	40	JEAB	
O=C(COc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	14907802	UJTAJUPXKRZHOK-UHFFFAOYSA-N	495.985	2.215	0	40	JEAB	
CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1	15557553	RFCBZINNBKYVJM-UHFFFAOYSA-N	491.635	2.010	0	40	JEAB	
COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCc2ccccc2C1	19593893	MOHRCJKQIDJICB-QHCPKHFHSA-N	476.537	2.326	0	40	JEAB	
COC(=O)CSc1nc2nc3c(cn2n1)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C3	19816634	NFRWDWZMKJCWLT-LLVKDONJSA-N	458.496	2.328	0	40	JEAB	
CC(C)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1	20803067	WGAWMRGWLZKDIX-DEOSSOPVSA-N	495.599	2.427	0	40	JEAB	
CNC(=O)CN1CCN(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)CC1	22803895	PUGNCZPKIMVMJJ-UHFFFAOYSA-N	472.593	2.330	0	40	JEAB	
C[C@H](C(=O)NCCCN1CCN(C)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	22934887	YMJBLZFXNRIIKK-HXUWFJFHSA-N	474.627	2.387	0	40	JEAB	
O=C(CCn1nc(-c2ccc(F)cc2)oc1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	32871273	MRTYXXMIROVCKQ-UHFFFAOYSA-N	460.487	2.456	0	40	JEAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCc3cn4cc(Cl)ccc4n3)c2)CC1	32957576	GXMMWUFKAOQRJJ-UHFFFAOYSA-N	476.942	2.198	0	40	JEAB	
CC(C)(C)NC(=O)[C@H]1N(C[C@@H]2CCCO2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)C=C[C@]12O3	33939853	AHRVUJMZKAJYSS-SRFKLDCVSA-N	467.566	2.260	0	40	JEAB	
COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2c(C)cc(C)[nH]c2=O)cc1	36395447	YZRGUKKJRQVMGD-HSZRJFAPSA-N	481.574	2.432	0	40	JEAB	
O=c1cc(CN2CCN(S(=O)(=O)c3cccs3)CC2)nc2sc(-c3cccs3)nn12	41077428	JVRJEXXEERWMFZ-UHFFFAOYSA-N	479.634	2.448	0	40	JEAB	
CCOC(=O)N1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)CC1	67262636	ABSXBOYUCGXCJP-UHFFFAOYSA-N	466.523	2.389	0	40	JEAB	
O=C1NNC(=O)[C@@H]2C[C@H]([n+]3nc(/C=C/c4ccccc4)nn3-c3cc4cccsc-4n3)CC[C@@H]12	71617258	SUNKKZVSTWMONL-UQLJXIMDSA-O	472.554	2.405	0	40	JEAB	
CCOc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4ccccc4C(=O)OC)C(=O)[C@H]3[C@H]12	95478932	AVZOQSCUPCBJHB-GJYPPUQNSA-N	480.498	2.350	0	40	JEAB	
O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31	100584404	XPYPCAVHRVTFLO-BDPQLWMOSA-N	460.508	2.133	0	40	JEAB	
COc1ccc(CN2C[C@@]3(CO[C@H](C(=O)NCCN4CCOCC4)C3)c3ccccc32)cc1	107182152	HWPQIQALSBGIPV-AHWVRZQESA-N	451.567	2.191	0	40	JEAB	
COc1ccc(CCNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)cc1OC	107769439	WRCVITRJANIPBO-CYBMUJFWSA-N	471.373	2.492	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	224108727	OKLDHRZAKAPCKI-HXUWFJFHSA-N	491.610	2.413	0	40	JEAB	
CC[C@@H](Oc1cccc(OC)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	224476168	LFBAJEROLQUWBH-JOCHJYFZSA-N	478.567	2.069	0	40	JEAB	
Cn1c(=O)sc2cc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4cc(Cl)ccc4O3)ccc21	225054088	HULTZTCTAWFFLK-HNNXBMFYSA-N	453.929	2.419	0	40	JEAB	
Cc1ccnn1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCN(C)CC2)C1	257284485	PCWLPZZTUDWXAA-REWPJTCUSA-N	471.577	2.181	0	40	JEAB	
CS(=O)(=O)N1CCC[C@H](c2nc(C(=O)N3CCC(N4CCCC4)CC3)c3ccccn23)C1	306143932	YRAPJVIPDMWLGM-SFHVURJKSA-N	459.616	2.174	0	40	JEAB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1cccs1	408981678	IONYDPUQRNQCOG-FVECTHPASA-N	484.555	2.323	0	40	JEAB	
COc1ccc(C(=O)OCC(=O)N(C)CCC#N)cc1S(=O)(=O)N1CCCc2ccccc21	2645009	TYPNSVYPBRQNBW-UHFFFAOYSA-N	471.535	2.366	0	40	JEAB	
CC(C)Cn1c(N)c(C(=O)CSc2nnc(NCc3ccccc3)s2)c(=O)n(C)c1=O	3429405	TXLXXHPDPJYLOZ-UHFFFAOYSA-N	460.585	2.224	0	40	JEAB	
O=C(CSc1nnc(Cc2ccccc2)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1	3430169	MTHFFGIMELJKHT-UHFFFAOYSA-N	458.565	2.286	0	40	JEAB	
CC(C)CCNC(=O)[C@H](c1ccco1)N(CCCO)C(=O)Cn1nnc(-c2ccc(F)cc2)n1	6134577	OBCXRSWACMCXIL-NRFANRHFSA-N	472.521	2.187	0	40	JEAB	
CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)c2c(NC(=O)COc4ccccc4)ccc(=O)n2C3)CC1	8300414	LSJTVIDTZBAISZ-VQTJNVASSA-N	464.566	2.296	0	40	JEAB	biogenic,in-vitro
O=C(NN1C(=O)NC2(CCCCC2)C1=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1	8744887	YVVYFUGHSKRGBM-UHFFFAOYSA-N	488.610	2.252	0	40	JEAB	
CCN(C(=O)CN1C(=O)N[C@@](c2ccccc2)(c2ccc(C)c(C)c2)C1=O)[C@@H]1CCS(=O)(=O)C1	8966277	SUAQWEITONNLQL-BWKNWUBXSA-N	483.590	2.134	0	40	JEAB	
Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H]3CCCO3)c2)c(=O)n(-c2ccccc2)n1C	9166959	PHFUXSXQZAQLFT-FQEVSTJZSA-N	484.578	2.218	0	40	JEAB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccc(O)cc4)CC3)cc2)C[C@H](C)O1	9223223	UFOMYWJYDQGCSO-ROUUACIJSA-N	459.568	2.153	0	40	JEAB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1ccc2c(c1)OCO2	9335225	QARFGLXVMPXFGH-UHFFFAOYSA-N	460.508	2.063	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3ccccc3N3CCCC3=O)CC2)cc1	9514431	DQMKCIDFEOPZHK-UHFFFAOYSA-N	498.605	2.374	0	40	JEAB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)N[C@@H](CC(C)C)C1=O	9562663	LRRRHUQGBKJNQD-KRWDZBQOSA-N	462.547	2.226	0	40	JEAB	
CC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1	9629932	UOGQILNHRGBKJX-UHFFFAOYSA-N	469.972	2.208	0	40	JEAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1=O	9789760	PPJWNCXZBZKENA-HSZRJFAPSA-N	470.551	2.363	0	40	JEAB	
O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	9956496	RXSARKNBZZQBEI-UHFFFAOYSA-N	474.963	2.176	0	40	JEAB	
COc1ccc(NC(=O)CCNS(=O)(=O)c2cc(N(C)S(C)(=O)=O)c(C)cc2C)cc1	10272080	GLTXWVNUXZBWMJ-UHFFFAOYSA-N	469.585	2.015	0	40	JEAB	
Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1	10386105	NNADHYJSOYUTSW-SFHVURJKSA-N	469.586	2.296	0	40	JEAB	
CCn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c2ccccc21	10750782	WTSZJFHPJJZTOX-UHFFFAOYSA-N	496.511	2.375	0	40	JEAB	
CCCCOc1ccc([C@H](CCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)C(=O)O)cc1	12296183	VAUFANDAXZTVSB-ZNWBIBPKSA-N	478.567	2.446	0	40	JEAB	biogenic
CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(=O)OC)C3)c1	12361164	ZLCYTWJSNWVMGD-UHFFFAOYSA-N	451.526	2.017	0	40	JEAB	
CCCCNS(=O)(=O)c1cccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1	12796548	BSXGXSDDFRPTJY-UHFFFAOYSA-N	469.585	2.276	0	40	JEAB	
CC(=O)c1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1	13074022	NTXXFIODWFVSJX-UHFFFAOYSA-N	455.458	2.252	0	40	JEAB	
Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(C)c1	13074173	AICVVLLXGDYHBJ-UHFFFAOYSA-N	460.552	2.377	0	40	JEAB	
O=C(CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCN(C[C@@H]2CCCO2)CC1	13109820	WZYLOEKHJGHYSD-KRWDZBQOSA-N	463.522	2.087	0	40	JEAB	
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	13831714	GZNDJXMOUVHRRS-UHFFFAOYSA-N	492.497	2.172	0	40	JEAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nnnn3C[C@@H]3CCCO3)cc2)C1	14129104	SWEILBMTDATQKT-JZXOWHBKSA-N	494.643	2.250	0	40	JEAB	
Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccccc1C(=O)O	15019795	XESJFXZXISUSLK-UHFFFAOYSA-N	493.542	2.349	0	40	JEAB	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)N[C@H](CC(C)C)C(=O)O)CC2)C(C)C)cc1	15958015	OUCFEILZAHGNGM-NHCUHLMSSA-N	495.642	2.152	0	40	JEAB	
COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCOCC3)c(=O)[nH]c2c1	19563839	ZMDLMHUVWDYLNB-NRFANRHFSA-N	450.474	2.132	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccccc12	21848887	YJRUIBBODZHCEQ-UHFFFAOYSA-N	463.357	2.192	0	40	JEAB	
Cc1ccc(C(=O)c2c(NC(=O)Cn3c(=O)c(N(C)C)c(N)n(C)c3=O)sc3c2CCCC3)cc1	32739586	IBGHBESUMYVEQK-UHFFFAOYSA-N	495.605	2.314	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OC(C)=O)c([N+](=O)[O-])c3)C2=O)o1	33667615	CNYISUJULKMBNQ-MLPAPPSSSA-N	459.367	2.001	0	40	JEAB	
Cc1cccc(Cn2c(N3CCN(Cc4ccc(F)cc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1	56952642	IJYIPEJNJIDUCI-UHFFFAOYSA-N	462.529	2.241	0	40	JEAB	
O=C(Cn1nc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n2c1=O)NCc1ccccc1	64580749	DLJTWUWZGYXYCC-UHFFFAOYSA-N	457.465	2.315	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	68743167	WWPBLYFIJHLZAQ-CUWPLCDZSA-N	480.656	2.332	0	40	JEAB	
CCOC(=O)[C@H](C)Oc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cccc1OC	107921054	ILSTWRZQUMORDH-RERGGYADSA-N	472.450	2.498	0	40	JEAB	
CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	224108993	YGNQQNNOIRYILU-HXUWFJFHSA-N	491.610	2.413	0	40	JEAB	
COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C(C)(C)C)cc3)C2)cc1	408649970	AAEIWOIBXOGTDG-SFHVURJKSA-N	495.532	2.446	0	40	JEAB	
CCNS(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)ccc1OCC	408701261	VBRTXVJLATZXJR-UHFFFAOYSA-N	466.512	2.440	0	40	JEAB	
Cc1ccc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)Cc2ccccc2OCC(=O)N(C)C3)cc1	643574384	UHJHVWYVFJOOQF-XZOQPEGZSA-N	466.578	2.423	0	40	JEAB	
O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)C(=S)NCc1ccco1)OCCO3	891251	CPLYLSMJZCWMMO-UHFFFAOYSA-N	498.605	2.491	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1	2661331	HSGAMLGWKRTQLT-UHFFFAOYSA-N	495.970	2.433	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2cc3ccccc3oc2=O)cc1	3208466	WXKJEJRIMSFOHV-UHFFFAOYSA-N	472.519	2.410	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)cc1	3330125	KQOYHBNPCLNFEC-UHFFFAOYSA-N	455.558	2.485	0	40	JEAB	
CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C	4103647	KMNUMMKRWKBKAA-UHFFFAOYSA-N	479.584	2.039	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)cc1S(=O)(=O)N(C)C	8719642	UWJUOLHIVJHENY-DEOSSOPVSA-N	484.578	2.358	0	40	JEAB	
CCOc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1	9096903	PRRWFKLVVOVVTI-UHFFFAOYSA-N	459.568	2.069	0	40	JEAB	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O[C@@H](C)C(=O)O	9144688	JPPMVSNCFXDOJX-MAAMEQBHSA-N	471.506	2.405	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)N[C@H]1c1ccc(O)c(OCC)c1	9410936	GLPANFSEDISKAS-VXKWHMMOSA-N	466.538	2.319	0	40	JEAB	
Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)o2)cc1	9518671	LPPWMIWGWAQGOC-UHFFFAOYSA-N	489.579	2.289	0	40	JEAB	
Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N[C@H]4CCS(=O)(=O)C4)cc3)ccc12	9545559	QNVLTVPAHUDLMN-SFHVURJKSA-N	485.514	2.141	0	40	JEAB	
COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccc(Br)o1)CC2	10705508	LUUSPPKOMVLIDA-UHFFFAOYSA-N	473.345	2.177	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C(N)=O)CCC4)CC2)cc1	11131849	LLLOCKJKVSZUND-UHFFFAOYSA-N	463.581	2.384	0	40	JEAB	
CC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1C	12688996	CKUVSJVRTZYVEF-QGZVFWFLSA-N	491.566	2.347	0	40	JEAB	
CCN(C(=O)CN(Cc1ccc(C(=O)NC2CC2)cc1)Cc1ccco1)[C@@H]1CCS(=O)(=O)C1	12761709	NDCNKIYFVXTZQZ-OAQYLSRUSA-N	473.595	2.210	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1	12772296	XEGSHJBFGQHHNC-KRWDZBQOSA-N	484.600	2.160	0	40	JEAB	
COc1ccc(NC(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@]34C=C[C@H]2O4)cc1OC	12894090	IRKPLGQHGBYIDY-PXOHRUDZSA-N	464.474	2.353	0	40	JEAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Br)o3)CC2)c(C)c1	13108221	GLGCWUXKYTVSDM-UHFFFAOYSA-N	485.356	2.349	0	40	JEAB	
COCCNC(=O)[C@@H](c1cccnc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	13509348	CPVFUDUXFFEDLC-JOCHJYFZSA-N	464.551	2.421	0	40	JEAB	
O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	14157422	ZYTPMCOOYBDBKP-YVSHKSEASA-N	477.590	2.279	0	40	JEAB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(Cl)cc3N)CC2)c(C)c1	14358927	ATEVKJPRCGCTBN-UHFFFAOYSA-N	465.959	2.229	0	40	JEAB	
COc1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1	14604674	NVICBMZPJCLVMI-HOTGVXAUSA-N	470.551	2.456	0	40	JEAB	
CCc1ccc(N2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1	16012571	SISNMOGMCWYMIA-WKVINZIJSA-N	480.952	2.401	0	40	JEAB	
COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccccc2)CC1	20084022	AQFHZIJEULUTGU-HSZRJFAPSA-N	475.553	2.081	0	40	JEAB	
CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccc(F)cc1	20674658	FZVMLWMHNQFCHR-FGZHOGPDSA-N	482.512	2.078	0	40	JEAB	
COC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1cnn(C)c1C	22568530	IGQJKIPELXTMAV-WHMKARLCSA-N	460.918	2.243	0	40	JEAB	
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(CCNS(C)(=O)=O)s1)CC3	29159851	HSXVBHKDEGVIFP-UHFFFAOYSA-N	461.565	2.306	0	40	JEAB	
COc1ccc(NC(=O)CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1S(=O)(=O)N(C)C	32810322	BSDNQIBLNLBICL-UHFFFAOYSA-N	483.612	2.130	0	40	JEAB	
COc1cccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4nc(C)no4)c(=O)c32)c1	33280924	RVNOYZWWMUIHKL-UHFFFAOYSA-N	458.478	2.416	0	40	JEAB	
Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCCCn3nc4n(c3=O)CCCC4)cc2)ccc1F	40135663	HYYNVQHUEYXMIJ-UHFFFAOYSA-N	487.557	2.450	0	40	JEAB	
O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2F)CC1	40478007	GURLQUIGONSACU-UHFFFAOYSA-N	481.919	2.178	0	40	JEAB	
COC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1	67689563	OHSOGLDPNYAMIB-XMMPIXPASA-N	496.564	2.316	0	40	JEAB	
O=S1(=O)N=C(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)Nc2ccccc21	69929541	LRUMNHASTZIFFQ-UHFFFAOYSA-N	488.513	2.225	0	40	JEAB	
CSCC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)NC1CCCC1	80350436	UCTRXSYADAVOOK-YLJYHZDGSA-N	467.657	2.384	0	40	JEAB	
CCOc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@H]32)cc1	101169955	OSJCHLQUFQZYBX-PMACEKPBSA-N	453.455	2.034	0	40	JEAB	
Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)NCCSc1nc(-c2ccccc2)n[nH]1	222814145	DIYQBLITIGDOFK-UHFFFAOYSA-N	475.596	2.318	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCCCOC1CCCC1	223100059	KUDOXXIQOAONIF-UHFFFAOYSA-N	454.589	2.114	0	40	JEAB	
C[C@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1	223855061	IBGCSQQEVXMKEQ-HNNXBMFYSA-N	482.580	2.242	0	40	JEAB	
COC(=O)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)s1	224725893	HAIIOYLMDIVTOU-UHFFFAOYSA-N	488.588	2.123	0	40	JEAB	
COc1ccc(CN2CC(=O)N(c3ccc(Br)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	230075487	OWKYIDFLQGGWNN-MSOLQXFVSA-N	495.395	2.481	0	40	JEAB	
Cc1ccc(CN2C[C@H]3[C@H]4CN(C(=O)NCCc5ccccc5)C[C@@H](O4)[C@@H]3S2(=O)=O)cc1	306127851	GJAJMIGJJCLJEY-WBADGQHESA-N	455.580	2.161	0	40	JEAB	
Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCOCC2)Cc2ccc(F)cc2)cc1	408622531	PCSHAZIFDNCEAG-UHFFFAOYSA-N	463.575	2.164	0	40	JEAB	
COc1ccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c(OC)c1	408629527	CTPOGHKARPUXDY-JXMROGBWSA-N	473.595	2.327	0	40	JEAB	
Cc1ccc(S(=O)(=O)C2CCN(C(=O)c3cccc([C@@]4(C)NC(=O)NC4=O)c3)CC2)cc1	1594580927	KQZOOWADXUTQFL-HSZRJFAPSA-N	455.536	2.128	0	40	JEAB	
C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O	4295036	LHCOOACTUZDLLX-FUHWJXTLSA-N	491.610	2.446	0	40	JEAB	biogenic
O=C(COC(=O)Cc1cn2ccsc2n1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	6143018	ZRLKOZVOJYRXTD-UHFFFAOYSA-N	462.553	2.295	0	40	JEAB	
Cc1nc2ccccc2c(-c2ccccc2)c1CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	8826429	IGZZSVSHAKVNBL-UHFFFAOYSA-N	472.501	2.158	0	40	JEAB	
COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cccc(SC)c4)[C@H]3C2=O)cc1OC	9675609	XXKAQJRAZJJGNE-RTBURBONSA-N	455.496	2.358	0	40	JEAB	
COC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccc(OC)c(OC)c2)sc(C)c1C	10594803	STUDKZPXTVLYRW-UHFFFAOYSA-N	464.496	2.080	0	40	JEAB	
COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	11758137	WVEIEUKBUPDDPV-UHFFFAOYSA-N	493.545	2.442	0	40	JEAB	
COc1ccccc1NS(=O)(=O)c1ccc2oc(SCCC(=O)NC(N)=O)nc2c1	12508437	YMUULFPYUOGNRS-UHFFFAOYSA-N	450.498	2.314	0	40	JEAB	
CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	12540423	JNZPBHZFNZWDPB-KBPBESRZSA-N	462.524	2.459	0	40	JEAB	
COC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	12617131	SEXZSAQUAGZVQW-UHFFFAOYSA-N	474.535	2.121	0	40	JEAB	
O=C(NCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	12771925	UNKUROOUEVZOPL-UHFFFAOYSA-N	451.932	2.327	0	40	JEAB	
C[C@H](NC(=O)CCNC(=O)c1ccc(Br)cc1)c1ccc(S(N)(=O)=O)cc1	12864511	URDVWQDUDWXOFG-LBPRGKRZSA-N	454.346	2.094	0	40	JEAB	
COc1ccccc1-c1nnc(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)o1	12921166	QXQIBZJVAXPSCF-HXUWFJFHSA-N	496.545	2.348	0	40	JEAB	
O=c1[nH]c(CN2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nc2ccc(Cl)cc12	12974102	ZOCXCESUUJZKTK-UHFFFAOYSA-N	454.886	2.361	0	40	JEAB	
COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O	13029123	XDWNGVWOPOYADT-UHFFFAOYSA-N	457.405	2.403	0	40	JEAB	
Cc1cc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1	13063501	FYDRCYMDMNRXMF-IBGZPJMESA-N	473.595	2.352	0	40	JEAB	
Cc1ccc(Cn2nc(C)c(C(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2Cl)cc1	14252529	AVARGBPEIYYPOG-SFHVURJKSA-N	450.992	2.147	0	40	JEAB	
CCn1nc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)c2ccccc2c1=O	14571977	IGNUQFQUEDIBKS-MRXNPFEDSA-N	459.506	2.474	0	40	JEAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	19529661	MLZOYLOGDLFLQP-AIFLQVKLSA-N	468.506	2.484	0	40	JEAB	
O=C(c1cc(N2C(=O)CCS2(=O)=O)ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	19821118	GBXMRRUEWJXVMM-UHFFFAOYSA-N	491.953	2.093	0	40	JEAB	
CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1cccc(C)c1	20801382	VODDFLBOUKFMBN-GOTSBHOMSA-N	478.549	2.248	0	40	JEAB	
Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)N1CCN(CCN2CCCC2)CC1	23257885	SDPBRGRQUNJBDN-UHFFFAOYSA-N	462.660	2.460	0	40	JEAB	
COc1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c(OC)c1OC	38771319	XHSBHHVOWRNECK-QGZVFWFLSA-N	470.931	2.209	0	40	JEAB	
COc1cc2c(cc1OC)CN(C(=O)COC(=O)[C@H](NS(=O)(=O)c1ccccc1)C(C)C)CC2	39983773	GPQOJFJQGHCNKG-HSZRJFAPSA-N	490.578	2.135	0	40	JEAB	
COC(=O)CN(Cc1cc(OC)cc(OC)c1)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O	58003695	KSOXSIJQBFYGSY-UHFFFAOYSA-N	476.551	2.367	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	222840838	GLCJLONSGFHHMU-OAHLLOKOSA-N	467.975	2.278	0	40	JEAB	
Cc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl	224467352	PYJJCAYUADZKSK-UHFFFAOYSA-N	468.959	2.243	0	40	JEAB	
CCOCC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1	257263435	LPXSFOCXTVNEJF-LPHOPBHVSA-N	469.376	2.330	0	40	JEAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccccc4)CC3)C2)cc1OC	408562302	YUZHKABQAXLLQP-IBGZPJMESA-N	473.595	2.453	0	40	JEAB	
O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccnc(-n2cncn2)c1	512350557	QNJJUEDNJOTLLQ-UHFFFAOYSA-N	455.525	2.309	0	40	JEAB	
CC(C)(O)CC[C](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O	1560405195	KKJIDLGPGWEOOH-GMAHTHKFSA-N	481.548	2.472	0	40	JEAB	
CN(C)[C@@H]1CC[C@@]2([C@@H](O)Cn3cc(C(=O)O)ccc3=O)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O	2037792076	AHDUKTQHISPEJW-PTHIRKNYSA-N	470.566	2.084	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1	3408297	KQMJGDRXCGLRBV-UHFFFAOYSA-N	451.551	2.126	0	40	JEAB	
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1C	9956386	ADEREMNVWPKQFZ-UHFFFAOYSA-N	455.483	2.233	0	40	JEAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)C2=O)cc1	9961131	TWJSXYQDBSHYHN-NRFANRHFSA-N	494.957	2.005	0	40	JEAB	
COc1ccccc1CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CS(=O)(=O)C2	10250627	MYNLPCRCDCQEQY-UHFFFAOYSA-N	482.562	2.224	0	40	JEAB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ncc(Cl)cc1Cl	12624588	SFYHPUVJPLKLRI-UHFFFAOYSA-N	492.312	2.344	0	40	JEAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1	12940632	JKFIVGCNQCEFTO-AWEZNQCLSA-N	484.581	2.096	0	40	JEAB	
COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1	13016504	HDSPDCZNDWXHEW-CJFMBICVSA-N	499.589	2.159	0	40	JEAB	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1)N1C(=O)c2ccccc2C1=O	13164916	AZSWGRZCFVMTSW-AWEZNQCLSA-N	453.476	2.381	0	40	JEAB	
O=C(Nc1ccc2c(c1)OCO2)C1CCN(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)CC1	14248660	SUEDLHFZSQHMGZ-UHFFFAOYSA-N	464.478	2.014	0	40	JEAB	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1cccc2ccccc12	19821069	WWCIWTWCOAOLIF-AREMUKBSSA-N	499.615	2.313	0	40	JEAB	
Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H]1CCCN(S(C)(=O)=O)C1	20427669	KLOJNMKFRKYFTD-LBPRGKRZSA-N	488.433	2.447	0	40	JEAB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)CN3C(=O)COc4ccccc4C3=O)cc2)CC1	21790293	RBDDEOKWYHQIJL-UHFFFAOYSA-N	456.520	2.351	0	40	JEAB	
COc1ccc([C@H](CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)N2CCOCC2)cc1	23989950	OIROXPJBVVFZKF-CTNGQTDRSA-N	493.651	2.347	0	40	JEAB	
Cc1cc2nc(C)c(CCC(=O)N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)c(C)n2n1	24111883	GZBYUPQHXRGBED-UHFFFAOYSA-N	498.609	2.112	0	40	JEAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3cccc(OC)c3)CC2)o1	25016723	ITNJFCMUDULQSE-UHFFFAOYSA-N	480.539	2.061	0	40	JEAB	
CCCCn1c(N)c(N(CC)C(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)c(=O)[nH]c1=O	32675480	SYMHXJYWQUFJAQ-CYBMUJFWSA-N	481.475	2.344	0	40	JEAB	
CCOc1ccc(NC(=O)CN(C)C(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1OCC	32966725	XFDCXOQUBNCCQD-ROUUACIJSA-N	457.527	2.222	0	40	JEAB	
Cc1cc(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n(-c2ccccc2)n1	35400019	WQWUDBYYAYLGOS-QFIPXVFZSA-N	461.522	2.103	0	40	JEAB	
CCOC(=O)Cc1csc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)n1	36651843	RYFMPAKITNZYTH-UHFFFAOYSA-N	455.525	2.479	0	40	JEAB	
NS(=O)(=O)c1ccc(CNC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1	36828340	LIGHGWYTTCFJNC-UHFFFAOYSA-N	479.893	2.457	0	40	JEAB	
Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C	38139323	HPHMOLBQWWJKAZ-UHFFFAOYSA-N	454.870	2.443	0	40	JEAB	
Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccccc1Cl)N(C)C	62003081	NBTXUQIXSDVQBT-SFHVURJKSA-N	486.015	2.296	0	40	JEAB	
CCOC(=O)N1CCc2nn(CC(=O)Nc3ccc(Br)cc3F)c(=O)cc2C1	96105712	YZACKFLTLYVOIU-UHFFFAOYSA-N	453.268	2.298	0	40	JEAB	
Cc1ccc(NC(=O)NC[C@H]2CCCN(CC(=O)NC[C@H]3CN(CC(C)C)CCO3)C2)cc1	106763749	XCIXNQGLSWOCGV-GGAORHGYSA-N	459.635	2.302	0	40	JEAB	
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3O[C@H](C)C(=O)OC)C2=O)o1	108204758	MAJWHCRGRVMSEO-JXCQQFQQSA-N	458.423	2.108	0	40	JEAB	
CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O	222604113	ZQTUKUINOKRUQC-AWEZNQCLSA-N	485.965	2.417	0	40	JEAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1	222661332	SMZNIIAFCGXGRM-MGPUTAFESA-N	462.524	2.109	0	40	JEAB	
CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O	223794282	QMORBETZQRWHCY-OAHLLOKOSA-N	453.511	2.284	0	40	JEAB	
CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	224656184	QIEBVOUFSGLLRY-SFHVURJKSA-N	478.590	2.382	0	40	JEAB	
COc1ccc(-c2nnc(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(OC)c3)s2)cc1	225385052	KSOWVQDKHNTXMK-UHFFFAOYSA-N	478.552	2.490	0	40	JEAB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OC)c3)c2=O)=N[C@H]1c1ccc2c(c1)OCO2	408733002	UYVCFWBVNCWHGM-OFHGOEMBSA-N	494.525	2.350	0	40	JEAB	
Cc1nc2ccc(F)cc2c(=O)n1CCN1C(=O)[C@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12	524734944	LTKQDGIJUKSECY-GERBCZOESA-N	450.470	2.070	0	40	JEAB	
CC(C)Cc1cc(C(=O)N2CCC3(CCCCOC[C@H](C)NC(=O)[C@H](C)NC3=O)CC2)n(C)n1	643564218	ZFSYVNNCDFLZOJ-OALUTQOASA-N	475.634	2.051	0	40	JEAB	
COCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCN(C)CC1)CC2=O	958317662	AVPDUSANGPZOFH-GOTSBHOMSA-N	498.668	2.149	0	40	JEAB	
CCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc2c1=O	3313376	DTVIEVGHYAFYLC-UHFFFAOYSA-N	486.619	2.432	0	40	JEAB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cccc2nsnc12	3416782	QOJVYABERPCKGO-UHFFFAOYSA-N	466.566	2.335	0	40	JEAB	
COc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H]2CC(c3ccccc3)=NO2)cc1OC	4037981	DBHNZKYKRJTFAT-QGZVFWFLSA-N	475.505	2.311	0	40	JEAB	
COc1ccc2nc(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)[nH]c2c1	8759205	JWOJRSSFTJUDEM-UHFFFAOYSA-N	474.587	2.441	0	40	JEAB	
Cc1ccc(NC(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)cc1S(=O)(=O)N1CCCCC1	9497091	DSUCRTGVFAFTQX-FQEVSTJZSA-N	484.578	2.271	0	40	JEAB	
COC(=O)/C=C1\S[C@H](C)C(=O)N1CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	9509987	APIZHMBNVZRIAI-HJPCULJESA-N	487.987	2.041	0	40	JEAB	
CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2)cc1	9515239	GWRRJYQCQZTGEU-UHFFFAOYSA-N	456.476	2.247	0	40	JEAB	
Nc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)ccc1Cl	9539661	BVVJJCLVEOSLRK-UHFFFAOYSA-N	488.349	2.392	0	40	JEAB	
COCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O	9700739	GJQIKAQXRHRXQA-ZDUSSCGKSA-N	454.435	2.232	0	40	JEAB	
COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	9971986	SCIDOXXHYYKVHX-UHFFFAOYSA-N	453.948	2.429	0	40	JEAB	
COc1ccc(CCNC(=O)COC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1OC	10278597	BOBAZDGXIHCRCK-UHFFFAOYSA-N	455.463	2.400	0	40	JEAB	
O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	12569649	ZLOPCAMXDRYSGL-HXUWFJFHSA-N	489.569	2.267	0	40	JEAB	
Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)oc(C)c12	13164315	NMGHYZUIYZFBSC-UHFFFAOYSA-N	495.565	2.340	0	40	JEAB	
O=C(/C=C/c1ccccc1)N[C@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	13305230	UCFQDXWVZKPSCQ-XFUXEANSSA-N	470.831	2.164	0	40	JEAB	
CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O	13500572	RZNPVUHDFMZEEC-JOCHJYFZSA-N	470.574	2.276	0	40	JEAB	
CCOc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N(CC)CCc1ccncc1	13725289	PSDSYNANBUTHJP-INIZCTEOSA-N	481.596	2.046	0	40	JEAB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(C(=O)[C@H]3CCCO3)CC2)c1	16317722	LRZMQJQSXJFQOS-LJQANCHMSA-N	468.645	2.046	0	40	JEAB	
COc1ccc([C@H](CC(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)NC(C)=O)cc1	21131727	RPAQYANKMQNVAS-QHCPKHFHSA-N	452.555	2.482	0	40	JEAB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1	22524696	HNSOJXANZCUESY-UHFFFAOYSA-N	457.961	2.165	0	40	JEAB	
O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	23873186	RWCHTDLMPDXONW-UHFFFAOYSA-N	477.970	2.467	0	40	JEAB	
Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1	25145202	UWXHAZOOJIXEPS-QFIPXVFZSA-N	481.578	2.053	0	40	JEAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)CC1	28209594	PBYVRNMWDSASOP-FQEVSTJZSA-N	457.552	2.032	0	40	JEAB	
CCCn1c(=O)n(CC(=O)Nc2ccc(C)cc2)c(=O)c2c1nc(C(F)(F)F)n2CCOC	32738740	CGJSBHFYLVYSPF-UHFFFAOYSA-N	467.448	2.382	0	40	JEAB	
COCCn1c(SCC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)nc2ccccc21	32911125	JWWHNUCLBBFLCQ-JOCHJYFZSA-N	496.589	2.286	0	40	JEAB	
COc1ccc(C(=O)NCCCN2CCN(C)C[C@@H]2c2ccccc2)cc1S(=O)(=O)NC1CC1	33135595	ODYXHAYRUVGZMF-JOCHJYFZSA-N	486.638	2.245	0	40	JEAB	
C[C@H](NC(=O)[C@H](C)S(=O)(=O)Cc1ccc(S(=O)(=O)N2CCCC2)o1)c1ccccc1	40121931	XLPKPLGFMIHRLA-HOTGVXAUSA-N	454.570	2.245	0	40	JEAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCNc3ncccc3C(F)(F)F)C2=O)cc1	40152054	GSVCATICPZLALT-HXUWFJFHSA-N	465.432	2.104	0	40	JEAB	
O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccccc2O)c2sc(=O)[nH]c2S[C@H]31	101174893	XHRMWFBTRXUYBH-WFUWJWIKSA-N	486.571	2.480	0	40	JEAB	
CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1	222865546	CKLHNCBXXOYNBA-GOSISDBHSA-N	461.584	2.259	0	40	JEAB	
CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	222983291	LQRJSPVEMLEYIA-HXUWFJFHSA-N	491.610	2.332	0	40	JEAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	224271279	XUIRDADLEPWGQN-UHFFFAOYSA-N	472.567	2.315	0	40	JEAB	
COC(=O)c1cc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc(C(=O)OC)c1	224995473	RNJBJEUYTFCCOL-UHFFFAOYSA-N	478.523	2.090	0	40	JEAB	
C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	224997995	HFDLJTUMOYYCFV-MRXNPFEDSA-N	461.540	2.088	0	40	JEAB	
COc1ccc(-c2nc3sc(=Cc4ccc(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1OC	254793376	QDYCCSZEKIQSNH-UHFFFAOYSA-N	453.476	2.317	0	40	JEAB	
O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@@H](Cc2nccn3cccc23)C1	257209145	BPEVXYMFGGGPJS-NRFANRHFSA-N	464.566	2.377	0	40	JEAB	
O=C(c1cccc(OCCN2CCOCC2)c1)N1CCOC[C@H](Cc2nccn3cccc23)C1	257209146	BPEVXYMFGGGPJS-OAQYLSRUSA-N	464.566	2.377	0	40	JEAB	
CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCN3CCOCC3)CC2=O)cc1	408616218	XNEIFLLWDSOFSP-HXUWFJFHSA-N	464.566	2.303	0	40	JEAB	
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)cc1Br	408658485	KYNDUTVUPFJTBP-MBZVMHRFSA-N	461.312	2.355	0	40	JEAB	
CCOC(=O)C1CCN(C(=O)C2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)CC1	409017238	YBBQBUKFFBBBCI-UHFFFAOYSA-N	462.543	2.366	0	40	JEAB	
CC(=O)N[C@H](CC(N)=O)C(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1	585261633	IDILKWWODUNHND-NDMKSSLKSA-N	463.962	2.186	0	40	JEAB	
O[C@@]1(COc2cc(F)cc(F)c2)COCCN(Cc2cccc(OCCn3cncn3)c2)C1	585281996	DYUSFSREYHYCQC-HSZRJFAPSA-N	460.481	2.278	0	40	JEAB	
Cc1cc(CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)nc(C2CCNCC2)n1	2037879936	YCYVMIXPMJOIPK-SFTDATJTSA-N	475.634	2.331	0	40	JEAB