smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2	253397629	FVKDXOWFSLCDMK-PTSPBZQHSA-N	592.737	3.086	10	40	KGCB	
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)c(O)c([N+](=O)[O-])c1	408741368	LNRBPTHMRNUNAH-NYYWCZLTSA-N	511.082	3.492	10	40	KGCB	
NC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br	409223844	IVNAKZRAGOBDAI-UUILKARUSA-N	557.582	3.396	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1	409367767	FUUXYICFXBCMCY-RQLGBQGVSA-N	506.584	3.081	10	40	KGCB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(N(CC)CC)cc4O)c(=O)n32)cc1OCC	408942163	WNSYIICPLOBHTF-MLGNGQMDSA-N	551.665	3.367	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(N3CCC(C(N)=O)CC3)nc12	2412031	AGXGCTGTZJFGFA-RGEXLXHISA-N	511.673	3.239	10	40	KGCB	
CCCCCCN1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S	8827822	PELCMYLMHYRMAA-CYVLTUHYSA-N	513.689	3.486	10	40	KGCB	
COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC	100305681	YHHYYQRJDIVHQQ-DEDYPNTBSA-N	524.624	3.342	10	40	KGCB	
O=C1OC2(CCCC2)OC(=O)C1=Cc1cc(I)cc(I)c1O	104660567	ITSXHCPNRIHYHV-UHFFFAOYSA-N	526.064	3.355	10	40	KGCB	
COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1	408777712	GRFPWGUHQLNEAX-FDJRJZQMSA-N	504.583	3.276	10	40	KGCB	
COc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O	1314921	MDLCMGAWBHEXNK-HZHRSRAPSA-N	569.570	3.213	10	40	KGCB	
Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(=O)n2c1	97946610	AJPHMVLLRMMZHL-PGMHBOJBSA-N	549.678	3.396	10	40	KGCB	
COc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2OC)cc1	409381968	JGLWAWDAQULFNB-HYARGMPZSA-N	531.521	3.396	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OC(=O)c1ccccc1	20207415	JHQILEKFEJPPON-MLDLNWIHSA-N	512.569	3.314	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1cccc(OC)c1	101393827	JWTQDWHXPGYGBX-JLFKZYKSSA-N	544.611	3.173	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCCOCCOc1ccc(C)c(C)c1	408971788	QHJJFTWXLLQQMC-UHFFFAOYSA-N	533.375	3.298	10	40	KGCB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cc(C)n(-c2ccc(N3CCOCC3)c(Br)c2)c1C	409137522	WXDPNCXQFVQNQW-MTJSOVHGSA-N	547.475	3.266	10	40	KGCB	
COc1ccc(NC(=O)COc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1	409375393	KDSIXDVJVQWRBU-HMAPJEAMSA-N	516.466	3.287	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6135920	ZXIHPWPDHAWUQF-HSZRJFAPSA-N	538.649	3.472	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4ccc(OC)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1	20084046	GFMFEQVXBYGJIL-DEOSSOPVSA-N	503.607	3.198	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C(N)=O)cc4)c3C)C(=O)NC2=S)c(OC)c1	409096068	JNJUACRBJQMEME-UDWIEESQSA-N	504.568	3.042	10	40	KGCB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6077426	WLTJYALOPCQCOV-JOCHJYFZSA-N	552.657	3.312	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	6354093	BBNFIQGZUVIZCO-VOSMRYOYSA-N	573.456	3.469	10	40	KGCB	
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)CC1	100763832	LLZPZJZYHGPZNU-XKZIYDEJSA-N	549.678	3.275	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)C2=O)cc1C	408855455	NEZHPGAXTCLLRE-AWNIVKPZSA-N	507.240	3.188	10	40	KGCB	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408968210	XHBKVXAFVUQNHW-UDWIEESQSA-N	559.467	3.335	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(I)c1OCC(=O)O	409044424	BZVJJVCZCNWSDX-KPKJPENVSA-N	570.723	3.473	10	40	KGCB	
CC(=O)N1CCC(CC(=O)N2CCOc3ccc(N4CCOCC4)cc3Cc3cccc(c3)C(=O)N(C)CC2)CC1	643568216	PZZWSUJKCAXJJT-UHFFFAOYSA-N	562.711	3.056	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2	101323484	ORQUMGLKNGRRGD-OHRDTETDSA-N	535.959	3.362	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC(=O)O	408855129	CHXMBBPHQWOUND-LZYBPNLTSA-N	564.332	3.437	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2C=C2C(=O)NC(=O)NC2=O)cc1	409050379	VEFBOPPYYDTFNO-UHFFFAOYSA-N	544.177	3.037	10	40	KGCB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](c2ccccc2O)N[C@]3(Cc2c[nH]c3ccccc23)C(=O)O)cc1	102781630	PICRDHODHPRNLG-IKOOFXLXSA-N	511.534	3.398	10	40	KGCB	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(I)c(O)c(I)c1	408743128	ZKWSKEHXFSOYEX-IZZDOVSWSA-N	560.085	3.268	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1	408945468	WMGQBKGWRXFIGK-XSFVSMFZSA-N	507.480	3.337	10	40	KGCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccn1-c1ccc(I)cc1	408955118	WITWTYLGDDKVSW-LICLKQGHSA-N	527.274	3.477	10	40	KGCB	
CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C/c3ccc4ccccc4c3)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5430511	HOPIENTYEUZPIV-IMDQJTBVSA-N	601.655	3.124	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(CC)cc54)[C@@H]3C2=O)cc1	70707096	ZNPVSTAJCIHMET-ZFXCNGLTSA-N	555.587	3.005	10	40	KGCB	biogenic
COc1ccccc1N1C(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)C(=O)NC1=S	409174150	SLNNGFXUMBCHHA-XYOKQWHBSA-N	524.336	3.148	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NC4CCCCC4)cc3C)CC2)cc1	409388410	GDDFVQUCFACUGE-UHFFFAOYSA-N	501.649	3.342	10	40	KGCB	
CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)c1	9345271	WDVXATXUCPBGMK-JWGURIENSA-N	523.640	3.092	10	40	KGCB	
Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(N/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc21	408526567	BMZYZFUMCYNEIM-PYCFMQQDSA-N	586.052	3.436	10	40	KGCB	
COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1	408845543	GKJPYBRJWVMENU-BCVDLATCSA-N	527.961	3.040	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)c(C)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409061062	UQTWJCZPGWLONK-JAYSWQADSA-N	531.634	3.436	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	409151371	AXDLSXVCZXUPDU-BFOKUZPWSA-N	618.756	3.264	10	40	KGCB	
CCCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)N3CCOCC3)c(OC)c2)SC1=S	409253453	GGWIVUXONMGCNE-WJDWOHSUSA-N	515.451	3.307	10	40	KGCB	
CC(C)c1nccn1CC(=O)N1CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C(=O)N(C)CC1	643568008	DXYQHVGNGTWDBI-UHFFFAOYSA-N	545.684	3.427	10	40	KGCB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)c1C	6442794	XAYHHUOMJRVIFS-RDPSFJRHSA-N	550.685	3.190	10	40	KGCB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)c(C)c1	6195232	CBSYVOUYINBYMS-YKSBVNFPSA-N	550.685	3.190	10	40	KGCB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)c1	6195593	HUYHWCBAFJZDQU-GBXCKJPGSA-N	550.685	3.190	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(N)=O)c(OC)c3)C2=O)cc1OCC	409219313	LDZITSSXPDGGRH-CXUHLZMHSA-N	531.949	3.067	10	40	KGCB	
COc1cccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	10113335	GGWQXZDDUZTKAY-UHFFFAOYSA-N	509.628	3.352	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccc(OC)cc3OC)S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1	59884835	YCLZPMGRODGMMH-UHFFFAOYSA-N	570.624	3.165	10	40	KGCB	
O=C1OC[C@H](CN(C[C@H]2COC(=O)O2)c2ccc(Cc3ccc(N(C[C@@H]4COC(=O)O4)C[C@@H]4COC(=O)O4)cc3)cc2)O1	221101876	MLCPQYRYRCRICV-IHHOGKELSA-N	598.561	3.032	10	40	KGCB	
COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C2=O)o1	409385957	MTSIQEWYGGBWAL-RGVLZGJSSA-N	515.569	3.358	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1	409057933	LXZIBUYFPKGTBU-QXHVWWCLSA-N	535.691	3.357	10	40	KGCB	
N=C1Nc2nc3ccccc3n2[C@@H](c2cc(I)cc(I)c2O)N1	575442895	GJWFJVCBRWSUCL-ZDUSSCGKSA-N	531.095	3.448	10	40	KGCB	
COc1ccccc1N(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	10113377	XEHNOSGPIQVNMN-UHFFFAOYSA-N	509.628	3.352	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409054166	NFBNLSJRPLTLNK-OCEWKHMESA-N	533.650	3.416	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3cc(OC)ccc3OC)S(=O)(=O)c3ccccc3)CC2)cc1	20060798	CQZPPBMPULNRSG-UHFFFAOYSA-N	525.627	3.257	10	40	KGCB	
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C(/C)Nc2ccc(S(N)(=O)=O)cc2)cc1	20289155	CZOZKJASWOLPKF-JCMHNJIXSA-N	507.528	3.388	10	40	KGCB	
CCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\Nc2cc3nc(O)[nH]c3cc2N2CCOCC2)C1=O	408527449	DMYCSJCKQYBDFC-NTCAYCPXSA-N	555.389	3.009	10	40	KGCB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(N(C)C)cc1	6135427	PNDXGZCHAOKOTJ-HYBUGGRVSA-N	550.685	3.136	10	40	KGCB	
COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1O	96221575	RLTONJMTKLLTQE-GFCCVEGCSA-N	508.435	3.446	10	40	KGCB	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101673522	AJFGSRGPRBRSGY-WENIATCFSA-N	561.978	3.096	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(I)c1OC	408812370	LRAWUMJNIDQXOE-OQLLNIDSSA-N	522.295	3.374	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)O	409047252	NURINEWTIPDUJD-WLRTZDKTSA-N	556.696	3.083	10	40	KGCB	
Cc1cccc(COc2ccc(/C=C3/C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)cc2)c1	13759538	HKIINIBBRNQLPU-PAMLCIOASA-N	503.584	3.442	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OC(=O)c1ccco1	15936891	RAQFMTVMAYXSFG-BTHBKKPGSA-N	516.557	3.297	10	40	KGCB	
COc1cccc(OCCn2cc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)c3ccccc32)c1	97964507	ZUVOBHUQOOLOQH-OSZNWEDFSA-N	523.596	3.350	10	40	KGCB	
COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1[N+](=O)[O-]	408857297	LSATWNYEJRMDFG-VGOFMYFVSA-N	521.267	3.491	10	40	KGCB	
COc1ccccc1OCCCOc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1OC	101394506	JSHASWGZUWQKOF-SQPBVYQDSA-N	544.611	3.173	10	40	KGCB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1	101592626	QCWJBNRDIMBYET-UNESRPHWSA-N	561.978	3.153	10	40	KGCB	
COc1ccc(CCN2C(=O)/C(=C/c3c(NCCCO)nc4c(C)cccn4c3=O)SC2=S)cc1	9427930	FRXUKTWOQQVHOQ-HKWRFOASSA-N	510.641	3.250	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C(=O)NC2=S)cc1	409382192	LXNHITFSBISDTB-CPNJWEJPSA-N	558.454	3.080	10	40	KGCB	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)CC1	100863836	KORRPOSEWVJUDH-UZYVYHOESA-N	549.678	3.417	10	40	KGCB	
CCOC(=O)[C@@H](C)Oc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]	409401485	YREVFSCMSHQDMA-CDCQXCROSA-N	504.293	3.149	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6135832	CTIMWORJBMCXCC-QFIPXVFZSA-N	524.622	3.476	10	40	KGCB	
CCOCCCN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3ccccn3c2=O)SC1=S	9501246	IOYLKDPDVQOOOR-RVPSJEOCSA-N	510.641	3.468	10	40	KGCB	
COc1ccc(-c2cc(=O)oc3c(C)c(O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc23)cc1	70699718	UUCRIJLFBUXYNN-PLZPULBCSA-N	612.584	3.239	10	40	KGCB	biogenic
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1	409263232	LTQCZHXQYKQMPA-UHFFFAOYSA-N	563.348	3.074	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCC	408801583	WDTRWUUDNUIOHC-OQLLNIDSSA-N	522.295	3.461	10	40	KGCB	
COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1O[C@@H](C)C(=O)O	409243899	YSXISJPQUDPYCS-KBVGCWLLSA-N	505.346	3.141	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(I)c1OCC	409371151	BGXAGABNGUARCV-RIYZIHGNSA-N	510.284	3.344	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NN(c3ccc(I)cc3)C2=O)cc(I)c1O	100072119	PCUOIVFHVHFZIY-NTUHNPAUSA-N	576.128	3.462	10	40	KGCB	
O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O)N1CCc2ccccc2C1	409273707	LLSRMQFPOMNUHT-HMAPJEAMSA-N	508.556	3.053	10	40	KGCB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6077425	CSSADGJWFLWUIB-HSZRJFAPSA-N	566.684	3.354	10	40	KGCB	
COCCN1C(=O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)C(C(=O)OC)=C1C	409003940	MLGMITBJFFUMNP-YBFXNURJSA-N	536.368	3.160	10	40	KGCB	
CCOc1ccc(N2C(=O)/C(=C\Nc3ccc(C(=O)OCCN(CC)CC)cc3)C(=O)NC2=S)cc1	38177758	ICWTXCRJDPHLMH-XLNRJJMWSA-N	510.616	3.328	10	40	KGCB	
COC(=O)c1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)c1C	409189768	SMWIMWCOZNSUAM-DEDYPNTBSA-N	503.536	3.410	10	40	KGCB	
COc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2cc3nc(O)[nH]c3cc2N2CCN(c3ccccc3)CC2)C1=O	408527194	CYUIVLRBOBOMHG-HTXNQAPBSA-N	553.579	3.183	10	40	KGCB	
Cc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C(=O)NC2=S)c1C	408964096	BOROTZWUVMUNGB-FYJGNVAPSA-N	508.625	3.190	10	40	KGCB	
CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCCOc4cccc(Cl)c4)cc3)C(=N)N21	41077900	VHEDACMNSHXJCE-RMXFNUKNSA-N	504.977	3.419	10	40	KGCB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)[C@@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	101993336	GRDOJTQCEDLFBR-HJOGWXRNSA-N	553.523	3.263	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)O	409047630	OYBZLNIYCVKGIZ-MKMNVTDBSA-N	570.723	3.473	10	40	KGCB	
COc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409207321	RYVCXIXOJCWROI-JCMHNJIXSA-N	513.641	3.405	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(I)c1OCC(N)=O	409219210	OHFOIVNXHQDQFD-NTUHNPAUSA-N	583.766	3.182	10	40	KGCB	
CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5396018	NCNFIPGSFSXSRE-LNZHUDRZSA-N	620.485	3.278	10	40	KGCB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N3CCOCC3)cc2)cc1	100336644	ZJMVLRVUECZNEG-IUDBTDONSA-N	598.704	3.342	10	40	KGCB	
CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1	100860893	UYGCZRFLXJVMGM-HJHGFDQJSA-N	542.683	3.163	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(N)=O)c(OCC)c3)C2=O)cc1OC	409225586	PXFSWTFJOMPFOT-CXUHLZMHSA-N	531.949	3.067	10	40	KGCB	
COc1c(I)cc(I)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O	100281755	QDEZPUYAWIFUHA-JYRVWZFOSA-N	546.102	3.366	10	40	KGCB	
COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O	2277516	GWRIBRVDYDKLGQ-BKUYFWCQSA-N	515.522	3.462	10	40	KGCB	
COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)/C2=C(/C)NCc2ccc(S(N)(=O)=O)cc2)cc1	20288659	PMKGTYMGRNZRLW-ULJHMMPZSA-N	506.584	3.166	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccc(C)cc4)c(OC)c3)C(=O)N=C2S1	97964763	YYTNLLXHYVAWAZ-LCQIMXFNSA-N	528.612	3.473	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408726211	AGSBRCJCFSCMCH-KZFLWGQDSA-N	563.417	3.062	10	40	KGCB	
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	409401533	YYQYKGVINZLWOM-YYTPVVGHSA-N	506.296	3.083	10	40	KGCB	
COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4O)N[C@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1	102781627	PICRDHODHPRNLG-ZTVFFDQVSA-N	511.534	3.398	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2	408536237	QPDRTENVECCXHL-MHWRWJLKSA-N	504.426	3.449	10	40	KGCB	
COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1	409014469	PLUDYIVZKPOAMZ-IGPUNGKJSA-N	521.570	3.003	10	40	KGCB	
Cc1cccc(NC(=O)COc2c(Br)cc(C=C3C(=O)NC(=O)NC3=O)cc2Br)c1	409266618	QLSMDQNHKOSHLD-UHFFFAOYSA-N	537.164	3.287	10	40	KGCB	
CNC(=O)c1ccc(N2C(=O)/C(=C3\SC(=S)N(c4ccc(C(=O)NC)cc4)C3=O)SC2=S)cc1	101016988	FLONNASOAFHRHG-FOCLMDBBSA-N	528.662	3.047	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	409055702	PIBULCIINAFTOS-LBKCIFGTSA-N	503.624	3.407	10	40	KGCB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OCC(=O)Nc3ccc(F)cc3)C2=O)o1	409403373	ZYEZPXBWPMEKEX-MTJSOVHGSA-N	536.516	3.382	10	40	KGCB	
COc1cccc(N2C(=O)N=C(O)/C(=C/c3[nH]c4ccccc4c3CCNC(=O)CCC(=O)O)C2=O)c1	20411566	OGFOKAKSTSAVRI-RGEXLXHISA-N	504.499	3.207	10	40	KGCB	biogenic
CS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OC(=O)c4ccc(F)cc4)c(Cl)c3)C(=O)N=C2S1	41077859	OOCUCQQIGVATIP-AZFHZWMESA-N	506.924	3.320	10	40	KGCB	
CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	101572413	ONVSTDZDVBWLFL-STYJQSDYSA-N	620.485	3.278	10	40	KGCB	
CN1C(=O)/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccc(Br)cc23)C(=O)NC1=S	409145387	OHUNVNPZHGFMCW-IUXPMGMMSA-N	528.384	3.468	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc(I)c1O	409100737	WHTPJNVCGFNKPB-NTUHNPAUSA-N	554.362	3.244	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(Br)c(Br)c1O	409389607	CEUZTNMHJGOZPN-YRNVUSSQSA-N	511.126	3.377	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)c(OC)c3)C(=O)N=C2S1	97964755	YIMFXRNTMTUSAZ-QWFXQQHISA-N	528.568	3.014	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101673519	AJFGSRGPRBRSGY-ZUWWUPDZSA-N	561.978	3.096	10	40	KGCB	
COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)cc4)c(=O)n32)c1	409062216	QCKLMAUQOXGYDJ-BIWBSIMWSA-N	563.676	3.041	10	40	KGCB	
CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(I)c(O)c(OC)c3)C2=O)cc1OC	409130878	NYDREVLKKPXDSD-OVCLIPMQSA-N	566.348	3.465	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1O[C@H](C)C(=O)O	409409186	UEDBASUUXDYEIQ-CDCQXCROSA-N	522.295	3.003	10	40	KGCB	
CC(=O)Nc1ccc(/N=N\c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1	38138570	ZWESMPYRPRGBPS-VHXPQNKSSA-N	522.517	3.371	10	40	KGCB	
CCOc1cccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)C(=O)NC2=S)c1	59249504	QJJBJWJNMUYGFM-LFIBNONCSA-N	506.378	3.109	10	40	KGCB	
COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C3\SC(=S)N(CCCC(=O)O)C3=O)CC2)cc1	97947186	ONSBWPJDVPUXKY-XLNRJJMWSA-N	579.704	3.404	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	100334452	UYAPRZNKCXVOPG-ILOQVAKNSA-N	521.559	3.312	10	40	KGCB	
CCc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2cc3c(cc2N2CCN(c4ccccc4)CC2)n(C)c(=O)n3C)C1=O	408530547	MDTDVBJFGHJECR-BSYVCWPDSA-N	579.661	3.345	10	40	KGCB	
COc1cc(OC)cc(-c2nc(S/C(=C/c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)C(=O)O)n[nH]2)c1	408634236	SLROCRJDTLDSEF-SRZZPIQSSA-N	526.575	3.367	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(I)o3)C2=O)c(OC)c1	408950172	DSSZXRCMQIQUPC-BJMVGYQFSA-N	547.099	3.330	10	40	KGCB	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1	408993550	WDEPGWOQELZPPX-QGOAFFKASA-N	513.495	3.388	10	40	KGCB	
O=C(O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br	409064315	GNEBHTKIDVOAPB-LFYBBSHMSA-N	540.120	3.047	10	40	KGCB	
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N5CCOCC5)cc4)c(=O)n32)cc1	409051430	CKBIZSIENSFVCK-ASSGYOTOSA-N	533.650	3.032	10	40	KGCB	
NC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl	409219911	RPEXCDAYGAIYEZ-LFYBBSHMSA-N	513.131	3.286	10	40	KGCB	
CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1OC	8870165	OFBNAYMCYMPQSD-ISPGYRLHSA-N	514.625	3.497	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccccc1OC	97964406	LKKFBUQVYWBGKF-SQPBVYQDSA-N	544.611	3.173	10	40	KGCB	
CC(C)CS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=O)N=C2S1	97964837	VEQVFPGRJLUUBC-BIWIXZEJSA-N	532.625	3.102	10	40	KGCB	
COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97971846	UNQPTQWVWUUZDS-CYBMUJFWSA-N	540.477	3.406	10	40	KGCB	biogenic
CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	408782945	ZMRBJDXMYWJJNJ-CXUHLZMHSA-N	517.332	3.374	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1	409044145	BAHXUMVLIDCXCP-KGENOOAVSA-N	501.495	3.475	10	40	KGCB	
O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409375557	MLYVYDNGQWXKCX-LICLKQGHSA-N	564.845	3.171	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OC(=O)c1ccccc1F	101396874	LUHPMWJNAUEHSB-XEOLNKMWSA-N	530.559	3.453	10	40	KGCB	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(I)c3)C2=O)c1	408772375	LGXIYBLLVOGTQR-OVCLIPMQSA-N	520.279	3.038	10	40	KGCB	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1I	408915502	WNANRXWZXIXXMS-OVCLIPMQSA-N	538.269	3.039	10	40	KGCB	
O=C(COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1)Nc1ccccc1F	409377460	IIISLBAWCJTLME-UYRXBGFRSA-N	504.430	3.418	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccc(OC)cc3OC)S(=O)(=O)c3ccccc3)CC2)cc1	20061180	MWQGMMFJJAAKBE-UHFFFAOYSA-N	525.627	3.257	10	40	KGCB	
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(N4CCN(Cc5ccccc5)CC4)=NC3=O)o2)cc1	38203801	WTYCEMGKJOQGTN-KQWNVCNZSA-N	508.625	3.382	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C	409268992	CNPYNETZLUSXBD-UHFFFAOYSA-N	532.416	3.396	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3C)CC2)cc1	408586739	BQMUGARUKCNSRJ-UHFFFAOYSA-N	521.639	3.483	10	40	KGCB	
COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)c1	922681	CLSJPRGGHBXWLU-DLFZDVPBSA-N	584.677	3.346	10	40	KGCB	
COc1c(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(CCN(C)C(=O)c2ccccc2)cc2c1OCO2	70671973	BBWRVJKHOKQCQO-KQWNVCNZSA-N	541.560	3.401	10	40	KGCB	biogenic
O=C(O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1I	150382280	MNGUUELOWYPLRC-WUXMJOGZSA-N	618.121	3.026	10	40	KGCB	
COc1cccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c1O[C@@H](C)C(=O)O	409239952	IRFWJOXRTVJWGE-ZRRZQRFHSA-N	505.346	3.141	10	40	KGCB	
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c(O)c1	2362804889	PDOCCWHLWRKAHK-XQBPLPMBSA-N	546.690	3.342	10	40	KGCB	
COc1ccc(N2CCN(S(=O)(=O)c3ccc(O[C@H](C)C(=O)NC4CCCCC4)cc3)CC2)cc1	408612098	YIIYQZOKVDZKFU-HXUWFJFHSA-N	501.649	3.422	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)cc1	20081095	QKQSBDUGOJIENT-SANMLTNESA-N	529.601	3.279	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC(=O)OC	103852719	OARDTNQUCXDQTG-MDWZMJQESA-N	584.363	3.212	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)cc1	409057766	QRZCZKWZJDIOIR-KGENOOAVSA-N	529.505	3.166	10	40	KGCB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	922689	FKHATEUYNSPGAE-HLADLETHSA-N	572.641	3.477	10	40	KGCB	
CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Cl)c3)C2=O)cc1OC	409148002	OBWYKHQJPBAZQF-CXUHLZMHSA-N	502.907	3.263	10	40	KGCB	
O=C1NN(C2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C(c2ccccc2)=N/C1=C\c1ccc(O)cc1	104302104	YBFNCFNHNUCSIP-ITYLOYPMSA-N	526.556	3.441	10	40	KGCB	
COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c(OS(=O)(=O)c2ccc(C)cc2)c1	408895640	UVULLONFQFKAOS-CIAFOILYSA-N	537.506	3.346	10	40	KGCB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)cc1OC	6076940	HKAPTGGITWJJKP-DEOSSOPVSA-N	568.700	3.458	10	40	KGCB	
COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)c1cc2ccc(OC)cc2n(C)c1=O	253413258	UHCCBGASWMXMNQ-HXUWFJFHSA-N	534.565	3.072	10	40	KGCB	biogenic
COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(C)cc2)o1	408876439	PDOMOZCKBSLETI-YDZHTSKRSA-N	507.568	3.334	10	40	KGCB	
COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2OC)cc1	409388181	SNVHAILYCCQPIZ-MTJSOVHGSA-N	546.492	3.296	10	40	KGCB	
CCOc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c1C	9161464	KVRDONFRLPVGMI-OPATVOHWSA-N	520.615	3.361	10	40	KGCB	
COc1cc(N2CCOCC2)c(OC)cc1CN1CCC2(CCCCNC(=O)c3ccccc3OCCNC2=O)CC1	643565299	BQDTXLGNDNIZLG-UHFFFAOYSA-N	580.726	3.232	10	40	KGCB	
Cc1ccc(CN2C(=O)/C(=C/c3c(N4CCN(C)CC4)nc4ccc(C)cn4c3=O)SC2=S)cc1	2357944	RVQADKROSPBUFZ-STZFKDTASA-N	505.669	3.465	10	40	KGCB	
CCOCCCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@H](C)C3)nc3ccc(C)cn3c2=O)SC1=S	13583721	RMKRIMGGNARMGN-GUUQCMFRSA-N	502.662	3.244	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	105499571	ILOSAIQZBOXJQV-GTWFGUSFSA-N	534.682	3.416	10	40	KGCB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1	408690974	XMOTZHTYEXWULU-TZRRMPRUSA-N	518.566	3.298	10	40	KGCB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409094631	FCOHRPZRTICLER-WHNPURCTSA-N	609.152	3.417	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)O	408775759	JPKGQUMSEGXAPT-VGOFMYFVSA-N	570.723	3.473	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OC	408806831	BXFVTYIFJXQGBF-VGOFMYFVSA-N	537.266	3.273	10	40	KGCB	
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C/NC(=O)Nc1cc([N+](=O)[O-])ccc1O	101123438	GOWPJGRIESQKHC-NTEUORMPSA-N	507.244	3.333	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1	101671458	VUAIQSVTXOLYCX-IOHLZXCOSA-N	576.005	3.404	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	409060306	PLOOVJWTCNSVRS-INZJWMLVSA-N	516.667	3.465	10	40	KGCB	
COCCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccccn3c2=O)SC1=S	100860227	AVOBQWSLKKORHG-CAPFRKAQSA-N	525.631	3.008	10	40	KGCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cc(Br)cc(I)c1O	408953913	QMPPQMINJPRWET-WCIBSUBMSA-N	557.094	3.154	10	40	KGCB	
COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCO2	96222503	ODAZWSJHTCGBNN-GFCCVEGCSA-N	506.419	3.461	10	40	KGCB	biogenic
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1C	409266913	LQYMYUFHOYSBPO-UHFFFAOYSA-N	518.389	3.006	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN3CC[C@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@H]4C3)CCOCC5)CC2)cc1	2037879415	VOHRXPOVLHIOQP-PHCUSUGSSA-N	643.829	3.025	10	40	KGCB	
COc1c(I)cc(/C=C2/SC(=S)NC2=O)cc1I	8406308	JKPUXRVRSXAJED-XBXARRHUSA-N	503.124	3.393	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccccc3[N+](=O)[O-])S(=O)(=O)c3ccccc3)CC2)cc1	20060833	GQOLJYZJQXKAAS-UHFFFAOYSA-N	510.572	3.148	10	40	KGCB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(N(C)C)cc1)OCO2	100336434	GMYQLFFMMGLANR-SLGOVJDISA-N	598.660	3.498	10	40	KGCB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1	103063258	MSONHKRSOFPBLA-UHFFFAOYSA-N	549.552	3.358	10	40	KGCB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)c1C	6442797	XAYHHUOMJRVIFS-YKSBVNFPSA-N	550.685	3.190	10	40	KGCB	
O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(I)c(O)c(I)c1	105029569	RPQAQPHPGVGJNG-WDZFZDKYSA-N	532.075	3.063	10	40	KGCB	
COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N3CCOCC3)cc2)c1	922683	CLSJPRGGHBXWLU-JTSJOTPCSA-N	584.677	3.346	10	40	KGCB	
CSCC[C@]1(C(=O)O)N[C@H](c2cc(I)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	102999942	KRDVQZUTUDAXMY-LVBDUCALSA-N	566.417	3.019	10	40	KGCB	
Cc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)cc2)cc1	9216428	IKIJNAZNHHNXET-ICALIKLASA-N	517.567	3.082	10	40	KGCB	
O=C1/C(=C/c2c(NCCCN3CCOCC3)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1	9428048	MADZVPDLFYXCAQ-JZJYNLBNSA-N	513.689	3.363	10	40	KGCB	
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1	13648702	QCGKWEZZGGICDN-UHFFFAOYSA-N	505.946	3.278	10	40	KGCB	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1C	100894615	GAFGLXLTUODBLK-KTVWJZFRSA-N	541.676	3.047	10	40	KGCB	
COCCCNC(=O)Cn1cc(/C=C2\SC(=S)N(CCOC)C2=O)c2cc(Br)ccc21	409136124	SKEJFYHILJNQJY-ZDLGFXPLSA-N	526.478	3.404	10	40	KGCB	
Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(C(=O)O)cc1	9235928	HGZBPLFHYHYWCJ-KEBDBYFISA-N	502.483	3.052	10	40	KGCB	
CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1	100279779	XNNHZHHEVFHXGD-DEDYPNTBSA-N	508.980	3.121	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)N1CCOCC1	409265967	XFBAEGXMLTZUBW-QRVIBDJDSA-N	542.635	3.453	10	40	KGCB	
CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CC(C)C)C2=O)CC1	8858348	SEWFKXXWNALEPP-AQTBWJFISA-N	515.661	3.139	10	40	KGCB	
CCCCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc21	16733284	ZICLTGPBHBQOEX-SUQMRRJOSA-N	515.476	3.354	10	40	KGCB	
COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(I)cc3)CC2)c([N+](=O)[O-])c1	105303572	BZMVLZZDBLOKLS-UHFFFAOYSA-N	526.356	3.045	10	40	KGCB	
COc1ccc(N2CCN(C(=S)NC(=O)c3cc(Br)ccc3OC)CC2)c([N+](=O)[O-])c1	8832692	XNSDVFSZPBIEKT-UHFFFAOYSA-N	509.382	3.211	10	40	KGCB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(OC)c(OCC(=O)OC)cc3Br)C2=O)cc1	408983107	KOHPUIAMAHVLRE-SXGWCWSVSA-N	517.332	3.238	10	40	KGCB	
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	2048392555	USZYSDMBJDPRIF-GDDNSUMZSA-N	811.878	3.158	10	40	KGCB	
CCOC(=O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3ccccc3)C[C@@H]2C(=O)O)SC1=S	256055854	WIYHYIBZXRGHSR-JXVYSFRISA-N	509.609	3.426	10	40	KGCB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)c(C)c1	6195229	CBSYVOUYINBYMS-RDPSFJRHSA-N	550.685	3.190	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1	22247254	JABRZFLVFOMTDR-AREMUKBSSA-N	523.655	3.251	10	40	KGCB	
CC(C)(C)NC(=O)[C@@H](c1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	6074558	ITOAKSQFXXGFLL-MUUNZHRXSA-N	541.656	3.348	10	40	KGCB	
CN(C)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)cc1	6878695	JKJVGJRAIWNXAG-LJAQVGFWSA-N	606.705	3.316	10	40	KGCB	
COc1cc(S(=O)(=O)N2CCCCC2)ccc1N/C=C1/C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O	6906592	SDPZPJJFWKQVOA-JXAWBTAJSA-N	518.979	3.102	10	40	KGCB	
O=C(CCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NCCCN1CCOCC1	8820019	AGDVOTPRVHCDHP-PGMHBOJBSA-N	505.662	3.015	10	40	KGCB	
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1cc(Cl)c(Cl)cc1S(=O)(=O)O	100051144	UOJXCGAWGJWRNV-CVTQAYBASA-N	507.333	3.362	10	40	KGCB	endogenous,in-man
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2=O)cc1	409256681	NBYFEOYRRUJEGS-JCMHNJIXSA-N	513.506	3.466	10	40	KGCB	
COc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)cc2OC)cc1	101396859	CAESFHDRSQAFDP-MPZQNCSBSA-N	542.595	3.323	10	40	KGCB	
O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O)Nc1ccc(F)cc1F	409273882	MMTHFMGDUQQDLA-GRSHGNNSSA-N	504.471	3.385	10	40	KGCB	
O=C1N[C@H](c2cc(Br)cc(Br)c2O)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1	3190614	ZNVNQRBHVROZRQ-OZVIIMIRSA-N	539.102	3.416	10	40	KGCB	
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCO2	96222502	ODAZWSJHTCGBNN-LBPRGKRZSA-N	506.419	3.461	10	40	KGCB	biogenic
O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cc(I)c(O)c(I)c1	408914603	RBKNVGYBNRKSBG-NYYWCZLTSA-N	578.075	3.407	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1OCc1ccc(F)cc1	408970269	DXWDQLQHXVWGAA-UHFFFAOYSA-N	524.286	3.452	10	40	KGCB	
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CCOC5)cc4)CC3)cc2)c1=O	96125888	ATSMHEZGOSROLG-XXAUWVGASA-N	507.635	3.108	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccc(OC)cc4)c(OC)c3)C(=O)N=C2S1	97964760	JVVPDHWEMPBGSL-LCQIMXFNSA-N	544.611	3.173	10	40	KGCB	
CN1C(=O)C(=Cc2ccc(OCc3ccc4c(c3)OCO4)c(I)c2)C(=O)N(C)C1=S	103856454	WVNOWTKDHYWMCR-UHFFFAOYSA-N	536.347	3.198	10	40	KGCB	
O=C(O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]3[C@H]2OC[C@@H]2CCCC[C@@H]2c2cc(O)c(O)cc2C(=O)O[C@@H]13)c1cc(O)c(O)c(O)c1	584567110	NXCVYOSYKBYLFX-HCTHBGRLSA-N	864.718	3.291	10	40	KGCB	
Cc1cccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)cc2)c1	101171061	NMLQXXOSZOPXFX-KOKPDDJTSA-N	533.610	3.321	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)cc(Br)c1OS(C)(=O)=O	101393483	SDGFTOFGBPBFIJ-RRRDMQOJSA-N	519.424	3.126	10	40	KGCB	
CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2cc(Br)ccc21	409144336	JIYNORLVPBABFB-CAOOACKPSA-N	500.305	3.222	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	9355055	XUAVMRATEMCPNN-CUPKDKKMSA-N	520.655	3.448	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N\c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	100334487	VJYGAMUOGKTXIL-HNQMNILESA-N	507.532	3.004	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	2177030	XQQAHQYIARMFOO-FOOJEKODSA-N	521.639	3.272	10	40	KGCB	
Cc1ccc(CN2C(=O)/C(=C/c3c(NCCOCCO)nc4ccc(C)cn4c3=O)SC2=S)cc1	8827542	JRTCDMDKKOVGMG-MOSHPQCFSA-N	510.641	3.134	10	40	KGCB	
CCOc1ccc(N2C(=O)/C(=C/Nc3ccc(C(=O)OCCN(CC)CC)cc3)C(=O)NC2=S)cc1	9355058	ICWTXCRJDPHLMH-OQKWZONESA-N	510.616	3.328	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC	409338468	KNEIYKWIJVHHEP-ZSOIEALJSA-N	590.442	3.459	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(I)c1OC	1061365	FGFNHERSUAKGJE-RIYZIHGNSA-N	508.337	3.448	10	40	KGCB	
CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	95544235	SIDNEXDYTQIFQG-IMBSWCNGSA-N	507.587	3.076	10	40	KGCB	
COc1ccc(CN2C(=O)/C(=C/c3c(N4CCN(C)CC4)nc4ccc(C)cn4c3=O)SC2=S)cc1	1481307	JCPLUHLQRKLKLP-STZFKDTASA-N	521.668	3.165	10	40	KGCB	
COC(=O)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC	108451337	MVESRHHPGPESCX-AWEZNQCLSA-N	550.472	3.284	10	40	KGCB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	409062372	SOYQPEJNOBYCJD-GJFKPFFXSA-N	554.068	3.297	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CCc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)CC2)cc1	9831579	HEMUEWVHBJBNIC-UHFFFAOYSA-N	502.619	3.380	10	40	KGCB	
CCOC(=O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3cccs3)C[C@H]2C(=O)O)SC1=S	256055356	CVPMUAPDSOLFIK-WCAHNUQUSA-N	515.638	3.487	10	40	KGCB	
CN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C(=O)N(C)C1=O	408782064	FRHMGEWMAJIYQA-UHFFFAOYSA-N	520.279	3.002	10	40	KGCB	
CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1OC	8870164	OFBNAYMCYMPQSD-CQHJRZBDSA-N	514.625	3.497	10	40	KGCB	
CC[C@H]1CCCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O	100850847	RVOHPGJKAIYRBA-IQXDWNFHSA-N	532.713	3.160	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(N)=O	409222685	DDXGNXYMYVYTJL-MKMNVTDBSA-N	522.739	3.032	10	40	KGCB	
CC(=O)O[C@@H]1NC(=S)N(c2ccc(C)cc2)C(=O)[C@H]1/C=C1\C(=O)N(c2ccc(C)cc2)C(=S)N=C1O	97960956	IWSBVNXZLQSAJS-YYTVTGCCSA-N	522.608	3.245	10	40	KGCB	
COc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2OC)cc1	97964436	YANLTUHBPXBBTA-LCQIMXFNSA-N	544.611	3.173	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)cc1	19940835	VNJCHFJZUBZSPG-SQHAQQRYSA-N	529.645	3.231	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	1341846	VIWBYJCJNIHYHD-BTYSJIOQSA-N	556.623	3.296	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCC(=O)Nc3ccc(OC)cc3)C2=O)cc1	409370892	VGGCUILYZXDSPU-JCMHNJIXSA-N	529.505	3.166	10	40	KGCB	
COCCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6077039	MYZORMJDAXTEOK-HSZRJFAPSA-N	538.674	3.164	10	40	KGCB	
CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2\Sc3ccccc3N2CC)c(=O)n1CC	100500063	ICDKRNITYGDBIP-FLPXOHCLSA-N	534.663	3.134	10	40	KGCB	
CCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1=O	408526223	AJCBWVYVBPEBOP-OQLLNIDSSA-N	504.253	3.407	10	40	KGCB	
COc1cc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)NC(=O)N(c4ccc(Br)c(C)c4C)C3=O)cc2)nc(OC)n1	408527738	GIDWJRRKKTXRAY-SFQUDFHCSA-N	631.465	3.253	10	40	KGCB	
CCCN1C(=O)/C(=C\c2cc(I)c(OCC(=O)OC)c(OC)c2)SC1=S	409349214	VJZRQPMUPVPFRX-MDWZMJQESA-N	507.371	3.463	10	40	KGCB	
COc1ccc(Br)cc1/C=C1\SC(=S)N(NC(=O)Cc2nn(C)c(=O)c3ccccc23)C1=O	97966259	VSQQPCHOFRNFHD-ZDLGFXPLSA-N	545.440	3.180	10	40	KGCB	
COC(=O)C[C@H](c1ccc(OCC(=O)O)c(OC)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97971979	FNGOBRCZQVUNFA-CQSZACIVSA-N	568.487	3.155	10	40	KGCB	biogenic
Cc1c(Br)ccc(N2C(=O)NC(=O)/C(=C\Nc3cc4nc(O)[nH]c4cc3[N+](=O)[O-])C2=O)c1C	408534900	RQNPNXMQLBLDAP-JXMROGBWSA-N	515.280	3.135	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1	409073445	YXROQFQVNDIBMU-UHFFFAOYSA-N	529.752	3.018	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccccc1C	20205650	OVFLLQYHFOILRW-YXBAXSDQSA-N	514.585	3.083	10	40	KGCB	
CCn1c(=O)n(CC)c2cc(N/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4C)C3=O)ccc21	408530943	JVYUSEPYEJHWIA-VBKFSLOCSA-N	512.364	3.493	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1	408959964	BDIAEWZVIFYHJH-UHFFFAOYSA-N	536.379	3.213	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(OC)c3)C2=O)cc1	409068375	SKYKPHRUNDZADA-FYJGNVAPSA-N	530.489	3.425	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c(N3CCN(c4ccccc4F)CC3)nc12	100860386	VTSAGBCDSPXERZ-HMMYKYKNSA-N	553.641	3.145	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2	101323476	ORQUMGLKNGRRGD-ZIIYKKPRSA-N	535.959	3.362	10	40	KGCB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(Br)cc1	408690759	WPNIZYRSAOLWHX-ACRUOGEOSA-N	511.372	3.493	10	40	KGCB	
COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1	408867402	KPXSFEUFFOZTEA-HZHRSRAPSA-N	515.522	3.420	10	40	KGCB	
CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C\c3c(Cl)cccc3Cl)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	104196449	NCNFIPGSFSXSRE-WOIKYBQMSA-N	620.485	3.278	10	40	KGCB	
CC(C)OC(=O)COc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]	409399818	NBKMJQSVSBOVNG-NVNXTCNLSA-N	504.293	3.149	10	40	KGCB	
C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S	2377310	JAHSQGABEJDTDX-RUAUKMDKSA-N	519.652	3.359	10	40	KGCB	
COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1CN1C(=O)c2ccccc2C1=O	2276335	MVYNCGYIGQPFFL-UYRXBGFRSA-N	515.522	3.462	10	40	KGCB	
C[C@H](N1C(=O)NC(=O)/C(=C\c2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)C1=O)C12CC3CC(CC(C3)C1)C2	104853776	JCXXGINGSJUIKI-RPCXOPDXSA-N	593.681	3.335	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)CC2)cc1	408558952	TXOIUFXTGLLORS-UHFFFAOYSA-N	507.612	3.174	10	40	KGCB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	409365588	UIFZUUWAHCSEIS-NDENLUEZSA-N	505.458	3.224	10	40	KGCB	
Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)c(Br)c1	59109609	QEYNXKQYQLCALV-UHFFFAOYSA-N	501.381	3.127	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408861230	AHFQWOFFKSJZQC-UBXANZILSA-N	559.486	3.286	10	40	KGCB	
CCOc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409105319	IJVYIOWGGSCOJS-FYJGNVAPSA-N	528.608	3.427	10	40	KGCB	
COc1cccc([C@@H]2N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1O	8867936	NKDHDPSFJYFXGY-MSCBGTKOSA-N	511.534	3.398	10	40	KGCB	
O=C(C[C@@H](c1cccc(OC(F)F)c1)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1	230475621	FOMNVKMSFTVBPB-SFHVURJKSA-N	511.481	3.294	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)ccc3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408718784	IYIZIZRPMSIBJT-WLJFKGHSSA-N	589.455	3.175	10	40	KGCB	
COc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	409383656	ZCVMNIZYCDPGPT-UYRXBGFRSA-N	517.494	3.093	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCC	409404056	BQAMAJDSKJFYCK-YBEGLDIGSA-N	536.322	3.093	10	40	KGCB	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N4CCOCC4)cc3)c2=O)=N1	409057621	KHQUNMIBBXFRAM-FHMSYZJOSA-N	577.703	3.432	10	40	KGCB	
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409379895	BCPSPAHELOOKPT-LICLKQGHSA-N	593.228	3.116	10	40	KGCB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccc1O)CC2=O)N1CCOCC1	958317724	HQXHWKZZXKXLML-ZEQRLZLVSA-N	519.642	3.057	10	40	KGCB	
O=C1NN(C2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C(c2ccccc2)=N/C1=C/c1ccc(O)cc1	1641978	YBFNCFNHNUCSIP-NLRVBDNBSA-N	526.556	3.441	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1cccc(OC)c1	97964397	JBNCBYMKWYSPET-JLFKZYKSSA-N	544.611	3.173	10	40	KGCB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	231644870	KEARZKQZRIIMQC-DVAKJLRASA-N	509.628	3.070	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	408964949	IUZDTGYGBBQJLI-UHFFFAOYSA-N	536.379	3.213	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1	409260633	SZOZQOCGUUUCLO-UHFFFAOYSA-N	538.807	3.351	10	40	KGCB	
COc1ccc(CCN2C(=O)/C(=C/c3c(N4CCN(C)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1	1482216	DPGVBLGSRPFFES-XLNRJJMWSA-N	535.695	3.207	10	40	KGCB	
COc1c(I)cc(I)cc1/C=C1\C(=O)NN(c2ccccc2)C1=O	6905765	QDEZPUYAWIFUHA-MDWZMJQESA-N	546.102	3.366	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)cc1	19940989	XCUMOWSHSDKMQI-KCWPFWIISA-N	529.645	3.231	10	40	KGCB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)SC1=S)Nc1cc([N+](=O)[O-])ccc1O	150444575	BLUAVULBWPZMKL-FMQUCBEESA-N	678.708	3.204	10	40	KGCB	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/Nc1cc2nc(O)[nH]c2cc1N1CCN(c2ccccc2)CC1	408532508	MXJMVHDIBFCCRN-LVZFUZTISA-N	523.553	3.174	10	40	KGCB	
COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(Br)c1OCC(=O)N1CCOCC1	409221558	RZGKVROSYPPGPM-GZQZNAIASA-N	557.488	3.076	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCc1ccc(F)cc1	20205836	YJPWUMVNIAYKMA-KMFLQCEESA-N	502.549	3.425	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NCc4ccccc4)cc3C)CC2)cc1	408526374	AZUPHXWYIWIBSD-UHFFFAOYSA-N	509.628	3.210	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	409173079	IWCYRQIMAGQDTC-UHFFFAOYSA-N	541.601	3.150	10	40	KGCB	
O=C(NC1CCCCC1)[C@H](c1ccc(N2CCOCC2)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	905909	WWWPTIOMHNDSFP-VIZCGCQYSA-N	560.699	3.466	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1	408910846	LKINLQIUVCVXBA-OVCLIPMQSA-N	519.373	3.382	10	40	KGCB	
Cc1cc(/C=C2/C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1-c1ccc(C(=O)O)cc1	33592453	RXJBWJOKJATIBL-BUVRLJJBSA-N	521.595	3.330	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc(I)c1OCC(=O)O	408904425	JFRMOJRIGXKOJB-VGOFMYFVSA-N	566.373	3.211	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	409160314	GMQSHOWEKWCZNX-AYWGPLOBSA-N	595.519	3.364	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCSc1ccccc1	41077860	HYXKKSXJOHEABA-OMLAYDHKSA-N	516.626	3.488	10	40	KGCB	
CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2\Sc3ccc(OC)cc3N2CC)c(=O)n1CC	97964004	OMUYECRRCROATI-YFMKTMAWSA-N	564.689	3.143	10	40	KGCB	
O=C1/C(=C/c2c(NCCCN3CCOCC3)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1	100774618	BAXMALQZCBWVCG-QOCHGBHMSA-N	535.695	3.273	10	40	KGCB	
COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	409242322	QOPKWUNIMJPYSY-LDADJPATSA-N	502.390	3.126	10	40	KGCB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)c(C)c1	6195259	CBSYVOUYINBYMS-GBXCKJPGSA-N	550.685	3.190	10	40	KGCB	
COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1	408845547	GKJPYBRJWVMENU-JLDPKJTDSA-N	527.961	3.040	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(F)cc2)cc1	6135923	CTIMWORJBMCXCC-JOCHJYFZSA-N	524.622	3.476	10	40	KGCB	
CS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OC(=O)c4ccccc4)c(Br)c3)C(=O)N=C2S1	97964497	OWRNKAVILFFPDB-UCSNHUBVSA-N	533.385	3.290	10	40	KGCB	
CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(OC)c3)C2=O)cc1OCC	409191957	RAMDPIZUOLTQEO-WOJGMQOQSA-N	512.515	3.008	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1	59418495	JYWHQKCPCFXKSQ-LWUPDDLQSA-N	521.639	3.359	10	40	KGCB	
Cc1c(N/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(=O)n(-c2ccccc2)n1C	100772414	WZFUYXQLAISQAB-SFQUDFHCSA-N	501.490	3.247	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCC(=O)O	408785104	YFPYSIFUDROFRP-VIZOYTHASA-N	550.305	3.046	10	40	KGCB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1	38152306	ZEGYMBYPPIQULY-UHFFFAOYSA-N	539.610	3.010	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	409153780	FIOQMRAPZLNCTL-FGGAIWKESA-N	513.566	3.466	10	40	KGCB	
CC(=O)[C@H](/N=N/c1ccc(S(=O)(=O)N[C@H]2NCC[C@H](C)N2)cc1)C(=O)Nc1cccc2ccccc12	104123917	QFPFGDPWGJVJJQ-MWLSBFTRSA-N	508.604	3.053	10	40	KGCB	
CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)ccc1OCC(=O)OC	409352237	XDOXYERNNHNPBG-XDHOZWIPSA-N	502.570	3.192	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)C2=O)cc1	100270723	WRKBTLSXCRHGPV-AQTBWJFISA-N	553.505	3.046	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccc(F)cc1	20206235	IIMQYVRDTPKJHI-ISFIWZGBSA-N	516.532	3.065	10	40	KGCB	
O=C(O[C@@H]1[C@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]21)c1cc(O)c(O)c(O)c1	257435292	HJEXOQUMFMERIM-PJBOJQIKSA-N	872.697	3.202	10	40	KGCB	biogenic,in-vitro
COc1ccc(N2CCN([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1	19940910	DPEIOICCMOHQPB-WNCULLNHSA-N	529.645	3.231	10	40	KGCB	
COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	100422173	KLYGRUJBBGOLEV-MMGVRFDJSA-N	527.577	3.042	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)NC2=S)cc1	408759196	ZOFRVIWDVXKZIL-BKUYFWCQSA-N	539.547	3.202	10	40	KGCB	
Cc1cccc(NC(=O)CC(=O)n2nc(C)c(/N=N\c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2C)c1	104313548	QQEISRNIVNWPMJ-QPLCGJKRSA-N	563.614	3.486	10	40	KGCB	
CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCOCC3)c2)SC1=S	2434528	FGNSLGNFPDNYHI-QNGOZBTKSA-N	526.665	3.391	10	40	KGCB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NCCC(C)C)c1ccc(N(C)C)cc1	6076912	RAXFAXBYHJORAX-HSZRJFAPSA-N	538.674	3.449	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6135885	QOVSZKDJAOQOLZ-QHCPKHFHSA-N	532.626	3.183	10	40	KGCB	
CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257346724	ONVSTDZDVBWLFL-LNXWIDNZSA-N	620.485	3.278	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1OCC(N)=O	409227938	XSFAYGPCSBUMPZ-NYYWCZLTSA-N	543.157	3.295	10	40	KGCB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2784133	XRGOFXQFYPSHQQ-SJJVXOANSA-N	527.650	3.277	10	40	KGCB	
COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	20150811	ZMIQDYSWTVFGFZ-NHICWYPXSA-N	511.578	3.474	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccc(Cl)cc1	33356303	DMGXMBAWPXWTBP-WMYZHHRISA-N	518.960	3.189	10	40	KGCB	
COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCC(=O)Nc1ccc(C)cc1	103841797	PWAJRSIUQFJRJU-UDWIEESQSA-N	529.505	3.416	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	408855374	CPXGCYYIJRTWCV-LZYBPNLTSA-N	564.332	3.135	10	40	KGCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1OC	16036762	YYYRHORPWVAFHM-HEBPPMISSA-N	525.652	3.103	10	40	KGCB	
COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	100422469	ZMIQDYSWTVFGFZ-VWDBNSKXSA-N	511.578	3.474	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1C	409252900	FJIZNOOEOSVXHW-UHFFFAOYSA-N	518.389	3.006	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3CCC(C(N)=O)CC3)nc12	9374802	KUNLPJPYYFQRDA-ZHZULCJRSA-N	519.652	3.106	10	40	KGCB	
Cc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)cc2)c1	13759578	TYDHUUHCJPTWQI-ICALIKLASA-N	517.567	3.082	10	40	KGCB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c(=O)n32)cc1	409037059	SGGYJPJLMYTWJE-CMISJSSVSA-N	592.674	3.330	10	40	KGCB	
C[C@@H](N1C(=O)NC(=O)/C(=C\c2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)C1=O)C12CC3CC(CC(C3)C1)C2	104853780	JCXXGINGSJUIKI-MGYBLPATSA-N	593.681	3.335	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2c(Br)cc(C=C3C(=O)NC(=S)NC3=O)cc2Br)cc1	408754608	GJKHNHFGHTWKET-UHFFFAOYSA-N	560.245	3.202	10	40	KGCB	
O=C1/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	13749429	ZNGFGGUNGCIFEZ-MSKPBERXSA-N	508.625	3.220	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccccc1C	101393711	POULQHCTHLKODL-IHVOSJJMSA-N	528.612	3.473	10	40	KGCB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)c1	6076909	GZLGYRXFSWGIHJ-HSZRJFAPSA-N	538.674	3.449	10	40	KGCB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)c(C)c1	6195261	CBSYVOUYINBYMS-HYBUGGRVSA-N	550.685	3.190	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1cc(C)cc(C)c1	97964390	JRDXTLWOWGIMQA-JLFKZYKSSA-N	528.612	3.391	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1c(Br)cc(S(N)(=O)=O)cc1Br	104090554	ZOMDCGVPJVGIFG-MTLKIYMJSA-N	573.223	3.277	10	40	KGCB	
COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)cc4)c(=O)n32)c1	409062217	QCKLMAUQOXGYDJ-ZGOFBEGVSA-N	563.676	3.041	10	40	KGCB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1	408690973	XMOTZHTYEXWULU-SMIHKQSGSA-N	518.566	3.298	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)C(=O)NC2=S)cc1	408765239	UUQFTHWFISZCFM-MOSHPQCFSA-N	569.573	3.211	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I	408855410	MQIVLVPHRSLSLP-AWNIVKPZSA-N	650.138	3.253	10	40	KGCB	
Cc1cc(C)cc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C(=O)NC2=S)c1	408968509	ZWCGQZFTLDUXFP-LPYMAVHISA-N	508.625	3.190	10	40	KGCB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)OC)c(I)c3)C2=O)cc1	408981881	DGMMNXUXXANSTI-YBEGLDIGSA-N	534.306	3.072	10	40	KGCB	
COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1O[C@H](C)C(=O)O	409243898	YSXISJPQUDPYCS-HGLKBHAMSA-N	505.346	3.141	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1OC	409345104	JVRJONNROPKCMU-YVLHZVERSA-N	614.439	3.406	10	40	KGCB	
O=C1/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1Cl	8858049	ZREDURGECNOWFJ-AQTBWJFISA-N	517.032	3.170	10	40	KGCB	
Cc1cc(N2C(=O)NC(=O)/C(=C\NN3C(=O)c4cccc5cccc(c45)C3=O)C2=O)c(C)cc1Br	408527403	DKUNUSHZMXOFLK-GZTJUZNOSA-N	533.338	3.487	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1Cc1cccc(F)c1	408874244	ALQRUPKCDWSXFT-UHFFFAOYSA-N	510.328	3.334	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(O)c(I)c1	408893425	AKTRQDNJUCZHAY-KPKJPENVSA-N	513.085	3.426	10	40	KGCB	
CC(C)(C)NC(=O)[C@H](c1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21	6074966	ITOAKSQFXXGFLL-NDEPHWFRSA-N	541.656	3.348	10	40	KGCB	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)CN1C(=O)CCC1=O	6631048	OKPAAODBFWZOEU-UHFFFAOYSA-N	590.701	3.436	10	40	KGCB	
COc1ccc(OCCn2cc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)c3ccccc32)cc1	97964505	ASXANLSOZVMRCP-QGUUBAPPSA-N	523.596	3.350	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc(I)c1OCC	408940958	VWHXEKDNTZIDFM-OQLLNIDSSA-N	550.305	3.453	10	40	KGCB	
COc1cc(C(=O)NN2C(=O)/C(=C3\C(=O)Nc4ccc(Br)cc43)SC2=S)ccc1O	1776027	DNTSJKCBWBWVLS-CCEZHUSRSA-N	506.359	3.032	10	40	KGCB	
O=C(O)CCCN1C(=O)/C(=C/c2c(N3CCc4ccccc4C3)nc3ccccn3c2=O)SC1=S	1813207	DUXLCYFQVMMVMA-RGEXLXHISA-N	506.609	3.323	10	40	KGCB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)N3CCN(c4ccccc4)CC3)C2=O)SC1=S)N1CCN(c2ccccc2)CC1	150420638	JASMLVXGINKKDW-BYYHNAKLSA-N	694.930	3.396	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC	408984849	TUWYUYOBZNYPBA-NSIKDUERSA-N	584.750	3.480	10	40	KGCB	
COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I	408852197	DCUDIIVDASZYLH-NYYWCZLTSA-N	618.121	3.300	10	40	KGCB	
COc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2Cl)cc1	97964493	OVQJGZJYMUGPSG-WMYZHHRISA-N	518.960	3.189	10	40	KGCB	
COC(=O)CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)OC)C2=O)SC1=S	6878985	VARPPLDCEORLDD-FOCLMDBBSA-N	518.704	3.385	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1Cc1ccccc1Br	408869034	QKWSZMNNHRBVAN-UHFFFAOYSA-N	541.139	3.403	10	40	KGCB	
CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC	409190676	PKGSPTNUIXOWFE-RIYZIHGNSA-N	505.346	3.386	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccccc1	41077765	ZIKBVDOADMOCQK-YHBINRDGSA-N	514.585	3.164	10	40	KGCB	
COc1ccccc1OCCCOc1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1	41077783	KUMDHGWOBDMUJM-GETDDEKSSA-N	514.585	3.164	10	40	KGCB	
Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)c(Br)c1	59109586	PZQAESKMSDGVGM-UHFFFAOYSA-N	517.449	3.292	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC	408916887	HZYOAFLLVDYGBO-NVNXTCNLSA-N	584.363	3.212	10	40	KGCB	
CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC	409194788	RDBKGKGAJICWDD-RIYZIHGNSA-N	505.346	3.386	10	40	KGCB	
CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	22247748	ZJVNHGLBDXRXAD-HHHXNRCGSA-N	523.655	3.332	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	103512571	HKTQBHRJSRRDCO-LMSRTUJASA-N	551.665	3.367	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc(I)c1OC	409191983	RPURWVXXSUXVKQ-RIYZIHGNSA-N	552.346	3.228	10	40	KGCB	
O=C(COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccccc1F	409369697	DZACPAVDCXANSG-AQTBWJFISA-N	504.430	3.418	10	40	KGCB	
CC(C)C(=O)N1CCN(CCN/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)CC1	33428843	JPHLZABCUSUDKH-UZYVYHOESA-N	502.644	3.321	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1	248340987	VUAIQSVTXOLYCX-AUNXWYTLSA-N	576.005	3.404	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	409061540	FFSRTCZTKRHRKU-JAYSWQADSA-N	628.545	3.415	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(OC)cc4)c(OC)c3)C2=O)cc1	409378723	QUYYONQNKOMEPF-HMAPJEAMSA-N	559.531	3.174	10	40	KGCB	
COCCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)C(=O)N(c2ccccc2)C1=O	409013473	NKTCVEJGNXDJKH-GDNBJRDFSA-N	522.295	3.031	10	40	KGCB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)c1	6076939	HIXIQVULQHVEON-DEOSSOPVSA-N	568.700	3.458	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408735186	LHKRPBDOXVYPTH-UHFFFAOYSA-N	584.304	3.213	10	40	KGCB	
COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1I	408896036	GKUXCRZWBZLZLT-RIYZIHGNSA-N	585.148	3.272	10	40	KGCB	
O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1	408998665	NLDNWZNVSXXHBI-QNEJGDQOSA-N	502.531	3.199	10	40	KGCB	
CC(=O)Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	409401493	YROUFOPQSANWTE-QPEQYQDCSA-N	574.112	3.283	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	100719729	YMHQPJIFAPLBTP-GVMLUORFSA-N	549.649	3.188	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccc(Cl)cc1	103761050	QPQXCPYYNATQQP-UHFFFAOYSA-N	528.755	3.447	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409056418	DNUURYIMMFDSMJ-KMBIYUNPSA-N	531.634	3.436	10	40	KGCB	
CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br	1199242	HZJRRNWTIUUASV-DHDCSXOGSA-N	507.337	3.361	10	40	KGCB	
O=[N+]([O-])c1ccc(NNC(=S)Nc2ccc(Cl)cc2Cl)c(S(=O)(=O)N2CCOCC2)c1	12562089	CQTNMRIGNQMZOT-UHFFFAOYSA-N	506.393	3.236	10	40	KGCB	
O=C(O)COc1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1I	59135181	CZXBMOBXRVGUAO-NTUHNPAUSA-N	510.215	3.400	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C(=O)N=C2S1	103593877	LCBHARZDJUNVTI-HRIUQOHOSA-N	529.556	3.194	10	40	KGCB	
Cc1cccc(C(=O)NN2C(=O)/C(=C3\SC(=S)N(NC(=O)c4cccc(C)c4)C3=O)SC2=S)c1	101016944	BKLFKACCVHODLL-FOCLMDBBSA-N	528.662	3.225	10	40	KGCB	
CN(C)c1ccc(/C=C2/N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N(c3ccccc3)C2=O)cc1	100140820	BBFWZGNYVPMUPU-XIEYBQDHSA-N	563.705	3.236	10	40	KGCB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCN1CCN(C(=O)c2ccc(Br)cc2)CC1	102778648	OUENIURGGRIQKN-CJLVFECKSA-N	541.406	3.011	10	40	KGCB	
CSCC[C@@H](C(=O)O)N1C(=O)/C(=C2/C(=O)N(C(C)=O)c3ccc(Br)cc32)SC1=S	2414106	PVBRKJNHKVQOAC-JOLOJFPGSA-N	515.432	3.120	10	40	KGCB	
CCOCCCN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S	8744108	KJYIYJOPPCBKPN-CYVLTUHYSA-N	512.661	3.329	10	40	KGCB	
CC(=O)O[C@H]1NC(=S)N(c2ccc(C)cc2)C(=O)[C@@H]1/C=C1\C(=O)N(c2ccc(C)cc2)C(=S)N=C1O	97960957	IWSBVNXZLQSAJS-SXCBWIKFSA-N	522.608	3.245	10	40	KGCB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)cc1	100336656	ZJMVLRVUECZNEG-AKGWNBJDSA-N	598.704	3.342	10	40	KGCB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(N2CCOCC2)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	100336694	SDERJTCPKZJGMB-FUFSCUOVSA-N	574.707	3.395	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccccc1F	101141731	PUHGTSUXXGRDFZ-XXHFGZKOSA-N	537.573	3.281	10	40	KGCB	
O=C(NC1CCCCC1)[C@@H](c1ccc(N2CCOCC2)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	905913	WWWPTIOMHNDSFP-FREGXXQWSA-N	560.699	3.466	10	40	KGCB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	33356980	AIZBGKGPPSZVBG-FKAPRUDGSA-N	598.660	3.066	10	40	KGCB	
CC(=O)NC1=NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c2)S1	408754897	SNGSNLKSHMDQRG-SXGWCWSVSA-N	526.346	3.231	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	6353976	VDSVRZAHYCCOIG-FNUHDPNESA-N	572.481	3.341	10	40	KGCB	
CCOc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc(Cl)c1OS(C)(=O)=O	9499696	QOTDFRVPAFAFDH-WWVMADEKSA-N	505.965	3.140	10	40	KGCB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245230033	KLYGRUJBBGOLEV-YYZJCXNBSA-N	527.577	3.042	10	40	KGCB	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)c(O)c(I)c1	408739396	BJXOMSGUFOXLJG-IZZDOVSWSA-N	513.085	3.426	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1	409269704	LWIMFQBZNKUILY-UHFFFAOYSA-N	583.766	3.419	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)C(=O)NC2=S)cc1	150399318	XXOWITZMDNJXMB-AWNIVKPZSA-N	664.215	3.199	10	40	KGCB	
O=C(COc1ccccc1/C=C1/C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccc(F)cc1	409363793	NRAKDVWOSPFFDE-NDENLUEZSA-N	504.430	3.418	10	40	KGCB	
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccccc1C(=O)O	223143248	PVOJXYCRQBWGBJ-LOSJGSFVSA-N	505.644	3.492	10	40	KGCB	
O=C(NC1CCCCC1)[C@@H](c1ccc(N2CCOCC2)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21	905911	WWWPTIOMHNDSFP-PDDLMNHVSA-N	560.699	3.466	10	40	KGCB	
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCSc3nc4ccccc4s3)CC2)cc1	97954180	UDFQYHPSPHTKQN-UHFFFAOYSA-N	549.682	3.161	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1cccc(Cl)c1	408801969	XBCACMRNYRECPQ-UHFFFAOYSA-N	512.687	3.282	10	40	KGCB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCC1)c1ccc(N(C)C)cc1	6135837	ISRBEUBBUHLMGI-QHCPKHFHSA-N	536.658	3.346	10	40	KGCB	
CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4Cl)cc3)C(=N)N21	20205931	YWJPNOGOLRPWJM-OPAADGBVSA-N	504.977	3.419	10	40	KGCB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccccc1	34762956	AXELITYNHFKNCN-FNGUVFISSA-N	512.429	3.237	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1C	97964410	FTOHXGMCTGFPPF-HPFDFQMNSA-N	544.611	3.091	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)c(Br)cc1O	409098962	MZUDPXGMFSIPPQ-NTUHNPAUSA-N	507.362	3.402	10	40	KGCB	
O=C(O)COc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I	103851751	HKHKVQGKKLKQMI-BJMVGYQFSA-N	605.179	3.488	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2=O)cc1	409060190	YEBYAMKSODIXDA-HZHRSRAPSA-N	513.506	3.466	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409377134	DYXXZSKOXACLER-GZTJUZNOSA-N	548.777	3.007	10	40	KGCB	
CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	85902233	USZYSDMBJDPRIF-DDFGXMSMSA-N	811.878	3.158	10	40	KGCB	biogenic
CSCC[C@@]1(C(=O)O)N[C@@H](c2cc(I)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	100116409	KRDVQZUTUDAXMY-QPXQOZNCSA-N	566.417	3.019	10	40	KGCB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	100270425	FBVBZBOZOYWLCO-AQTBWJFISA-N	537.506	3.346	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	409169438	QUPVRBNJBJMMFX-ZNRKBWGRSA-N	597.741	3.441	10	40	KGCB	
COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(O)cc4)C3=O)cc2OC)cc1	409382372	KUCUOEZBCRXOIT-BKUYFWCQSA-N	517.494	3.093	10	40	KGCB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C\NCCc1c[nH]c2ccccc12	2434732	VBZMJLFMZIZKBR-ATVHPVEESA-N	500.296	3.072	10	40	KGCB	
COc1ccc(N2CCN(Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1	22698793	VBHFRBAERFFAGD-UHFFFAOYSA-N	504.587	3.029	10	40	KGCB	
CCc1nn2c(=O)cc(COc3ccc(/C=C4/C(=N)N5C(C)=CSC5=NC4=O)cc3OC)nc2s1	49690422	PPFOKBBRMOHTLL-AVBZKNHISA-N	508.585	3.468	10	40	KGCB	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97972044	GMZMNRVAORNBAI-ZDUSSCGKSA-N	538.461	3.420	10	40	KGCB	biogenic
COc1cc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)ccc1OCC(=O)N1CCOCC1	409204077	ALMDHKXTJSMPFD-FMCGGJTJSA-N	571.721	3.382	10	40	KGCB	
COC(=O)[C@@H](CCSC)NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21	1616044619	ITIXBZNFZAHRFV-CJFMBICVSA-N	506.628	3.199	10	40	KGCB	
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)Nc1cc(OC)c(OC)cc1C(=O)OC	103920276	UJFVSZHUCSRCGY-XKZIYDEJSA-N	512.475	3.050	10	40	KGCB	
O=C(O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1I	408771889	KWPWTYOFHHBSKS-UUILKARUSA-N	636.111	3.165	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccccc4F)c3)C2=O)cc1	409386343	MROXQSODFOFTJV-ZHZULCJRSA-N	517.469	3.296	10	40	KGCB	
CCN(CC)c1cc2c(cc1N/C=C1\C(=O)NC(=O)N(c3ccc(Br)cc3)C1=O)n(C)c(=O)n2C	408530191	IXXQDZGEEKOAST-DTQAZKPQSA-N	541.406	3.065	10	40	KGCB	
O=C1OC2(CCCC2)OC(=O)C1=Cc1cc(I)c(O)c(I)c1	104660718	DOBHVFOYCBGRBI-UHFFFAOYSA-N	526.064	3.355	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	105500997	JDSYMBFOOBNANN-VVNKCDPRSA-N	535.622	3.079	10	40	KGCB	
Cc1nn(C)c(C)c1CCC(=O)N1CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C(=O)N(C)CC1	643567967	CHBQTYBJCYUMNU-UHFFFAOYSA-N	559.711	3.390	10	40	KGCB	
CNC(=O)c1cccc(N2C(=O)/C(=C3\SC(=S)N(c4cccc(C(=O)NC)c4)C3=O)SC2=S)c1	101017019	BASXGICIOINRIP-FOCLMDBBSA-N	528.662	3.047	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccccc1C	408921458	AWVYACKCLVIEBA-UHFFFAOYSA-N	506.296	3.327	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(I)c3)C(=O)NC2=S)c(OC)c1	409105355	MZSFOJLQVQRAPN-MDWZMJQESA-N	524.336	3.148	10	40	KGCB	
COc1cc(C(=O)NN2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)ccc1O	1776029	DNTSJKCBWBWVLS-PFONDFGASA-N	506.359	3.032	10	40	KGCB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1OC	70704619	SJXHNPWXFTVMHO-OYCGUKPQSA-N	592.048	3.283	10	40	KGCB	biogenic
CN1CCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)cc2)CC1	222638274	HDHXCVLNSRPAKW-UHFFFAOYSA-N	541.486	3.328	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1	408903883	AUYFUYBFRONLCI-UHFFFAOYSA-N	532.416	3.382	10	40	KGCB	
COC(=O)COc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	15013027	PLQLSPFIDYLNIR-PXNMLYILSA-N	517.332	3.293	10	40	KGCB	
COC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1I	408982600	IEZCCNXPBXESPB-AUWJEWJLSA-N	554.724	3.471	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)C2=O)cc1	409227974	YKKLKSIZDHLZJZ-HYARGMPZSA-N	543.532	3.474	10	40	KGCB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2ccc(C)cc2)cc1	10113365	FEWFLGBWCJWBKK-UHFFFAOYSA-N	509.628	3.352	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1	409223138	HEJKGUIPWOYMFE-UHFFFAOYSA-N	538.807	3.433	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc(I)c1OCC(=O)N1CCCC1	409238930	OOPDSJUFZDBKTH-WJDWOHSUSA-N	590.461	3.367	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(CC)cc54)[C@@H]3C2=O)cc1	70707100	ZNPVSTAJCIHMET-WDYOTBSQSA-N	555.587	3.005	10	40	KGCB	biogenic
CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	408944998	VQXXUEQAWJKUCK-RIYZIHGNSA-N	537.266	3.273	10	40	KGCB	
O=C(Cc1ccccc1)N1CCN(CCN/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1	33355136	URZYSFKOBPYMST-HPNDGRJYSA-N	538.608	3.206	10	40	KGCB	
Nc1c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)ccc2c1C(=O)c1ccccc1C2=O	103077552	TUMGVUPKWRVZDT-UHFFFAOYSA-N	568.007	3.278	10	40	KGCB	
CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC	408695687	XLGSKYYACVMRLR-OQLLNIDSSA-N	509.353	3.194	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409052256	CNFRTWCAZZLBOM-XXMKCSCWSA-N	598.519	3.406	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1	409073563	ZYPMMNYLMFWNAG-CPNJWEJPSA-N	523.479	3.038	10	40	KGCB	
Cc1cc(Nc2ccc(O)c(CN3CCN(Cc4cc(Nc5cc(C)nc(N)n5)ccc4O)CC3)c2)nc(N)n1	22860431	CNSNWYWUSIZPQM-UHFFFAOYSA-N	542.648	3.264	10	40	KGCB	
O=C1/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	100762783	SOKMVISXILWBFB-VBNMEBLOSA-N	522.608	3.416	10	40	KGCB	
O=C(COc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1)Nc1ccc(F)cc1	409363646	LQVFDTJENIBHIB-MTJSOVHGSA-N	504.430	3.418	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)cc(OC)c3)C2=O)cc1	408880643	GKWLAZINBSCGCL-LICLKQGHSA-N	520.279	3.143	10	40	KGCB	
COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1OCC(=O)N1CCOCC1	409097176	FZMFUZDUPZGTJA-UDWIEESQSA-N	514.581	3.037	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(N)=O)c(OCC)c3)C2=O)cc1OC	409225258	NUQIXRYULLWABP-CXUHLZMHSA-N	576.400	3.176	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(I)c1OCC(N)=O	101532306	IRYJIVXTQYZRPX-APSNUPSMSA-N	549.321	3.058	10	40	KGCB	
COC(=O)C[C@@H](c1ccc(OCC(N)=O)c(OC)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12	108448022	GVBKXEJCWMDMMU-INIZCTEOSA-N	535.505	3.145	10	40	KGCB	biogenic
COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1	408785552	ZRKDDXFSIALGSZ-AUAXKSBWSA-N	506.555	3.246	10	40	KGCB	
CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC	103852128	IASNVKRWEBPBLX-MDWZMJQESA-N	537.363	3.370	10	40	KGCB	
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=S)N(NC(=O)C45CC6CC(CC(C6)C4)C5)C3=O)cc21	408529651	IXIQAISWVSDAQW-GXHLCREISA-N	527.628	3.234	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408864328	VOTIJRBKQXQIAA-JDCXBEBJSA-N	601.523	3.056	10	40	KGCB	
COCCCN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S	13811522	DUDGQGDBRPMKJF-QIYXJHPLSA-N	510.641	3.386	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N(C)C)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408861231	AHFQWOFFKSJZQC-YMFQVDJJSA-N	559.486	3.286	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	409057976	QPUJWHAAYHQKIZ-OCEWKHMESA-N	533.650	3.416	10	40	KGCB	
COc1ccc(CN2C(=O)/C(=C/c3c(N4CCC(C(N)=O)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1	2378233	IACUPIQQWIMCJX-STZFKDTASA-N	549.678	3.115	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1	19940334	UCGXTNYNJSOBDU-RPLLCQBOSA-N	529.645	3.231	10	40	KGCB	
Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccc(Br)cc1	13109422	FVNRMWBYDHPYJZ-UHFFFAOYSA-N	504.772	3.140	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OC(=O)c1cccs1	97964735	ZGKMLHXLNKUPEL-DJCMSSBQSA-N	518.598	3.377	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1	97964740	KIHMWFYPDDTQQI-HFUGBDTNSA-N	530.559	3.455	10	40	KGCB	
COC(=O)[C@H](C(=O)c1ccccc1)[C@@H](C(=O)C(=O)Nc1ccc(OC)cc1OC)C(=O)C(=O)c1ccc(C)cc1	102966030	QPGQKXWKGBTCRS-RPWUZVMVSA-N	545.544	3.260	10	40	KGCB	
Cc1ccccc1C(=O)NN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3C)C2=O)SC1=S	101016943	WLHNHGLDOIZQTA-FOCLMDBBSA-N	528.662	3.225	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(I)c1OC	408799959	MBFXBAXNWDSIES-OQLLNIDSSA-N	550.305	3.152	10	40	KGCB	
Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2Br)cc1Cl	409253315	BILOICFHPNBOTC-UHFFFAOYSA-N	508.781	3.343	10	40	KGCB	
CCOC(=O)COc1c(OCC)cc(/C=C2/C(=O)NC(=O)N=C2O)c(Br)c1Br	2798716	JPUMFMBRMPWHEC-UHFFFAOYSA-N	520.130	3.142	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4cc(OC)c(OC)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1	20084177	YELIXTBJGSXJDG-VWLOTQADSA-N	533.633	3.207	10	40	KGCB	
S=C(NCc1ccc(N2CCCC2)cc1)Nc1nc(Sc2ncccn2)cc(N2CCOCC2)n1	225952375	ZFRFQUMTUQWKRK-UHFFFAOYSA-N	508.677	3.341	10	40	KGCB	
NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1Cl	409227234	YGVURLQLOFNKKJ-UDWIEESQSA-N	505.914	3.450	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCCOc1cc(C)cc(C)c1	41077953	KFLLSRPEAIUIRH-UHFFFAOYSA-N	505.390	3.447	10	40	KGCB	
Cc1ccc(OCCN2CCN(C(=O)CCCN(C)S(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)CC2)cc1	97993329	ZABYXLMUDAEVPS-UHFFFAOYSA-N	589.714	3.394	10	40	KGCB	
COc1ccc(N2C(=O)N=C(O)/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c(OC)c1	15936831	NKYOBVXTXCCGJE-DEDYPNTBSA-N	518.526	3.024	10	40	KGCB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1	101593264	QCWJBNRDIMBYET-VXVLLVOOSA-N	561.978	3.153	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OC	409008392	XVJODUSVYZEDHB-JYRVWZFOSA-N	507.371	3.463	10	40	KGCB	
CN(C)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)cc1	6878699	JKJVGJRAIWNXAG-GDLZYMKVSA-N	606.705	3.316	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccccc1C	101103555	SSIAOZUINFEMJM-CCDSKFFISA-N	533.610	3.451	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	105496885	AULNSKZBACADGN-ZSJKCPIUSA-N	551.665	3.367	10	40	KGCB	
Cc1cccc(N2C(=O)NC(=O)/C(=C\Nc3cc4c(cc3N3CCN(c5ccccc5)CC3)n(C)c(=O)n4C)C2=O)c1	408526258	BGRHBTWXAZUTIY-FCDQGJHFSA-N	565.634	3.091	10	40	KGCB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)cc1	6076943	MVCFCEGJLMUNQP-QHCPKHFHSA-N	538.674	3.449	10	40	KGCB	
CCc1cccc2c(/C=C3\C(=O)N(C)c4ccc(S(=O)(=O)N5CCOCC5)cc43)cn(CC(=O)N3CCCC3)c12	8778001	IVTYDROMSXQBAC-ONUIUJJFSA-N	562.692	3.364	10	40	KGCB	
COc1cc(Cl)c(-n2c(C)cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)c2C)c(OC)c1	97964522	IUPDNQMLMXRFKQ-JNHVIYSYSA-N	522.008	3.386	10	40	KGCB	
CCOCCCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	18038359	FQYVKKKNTYIXGV-XLSLOCCASA-N	502.662	3.244	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccc(C)cc1C	101394133	MTDSPTBITBZNEX-VFHVDCSJSA-N	528.612	3.391	10	40	KGCB	
CCc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2ccc(S(=O)(=O)N3CCCCC3)cc2OC)C1=O	408534188	VGVXSKKECWKADS-KNTRCKAVSA-N	512.588	3.011	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)O)c(OCC)c3)C2=O)cc1	409046180	JIBMDISKYIUTKU-CXUHLZMHSA-N	580.331	3.218	10	40	KGCB	
CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3cn(Cc4ccc5c(c4)OCO5)c4ccccc34)C(=N)N21	20206332	AWAPFESXDRVVBV-LEJACGOASA-N	507.553	3.040	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C(=O)NC2=S)cc1	100345571	INTKOVBIRKRGRJ-HMAPJEAMSA-N	527.558	3.331	10	40	KGCB	
CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1OC	409138753	HNQATFBYUPWJHK-CXUHLZMHSA-N	547.358	3.372	10	40	KGCB	
Cc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O	409377788	KUDXCRCSTVNRFT-GZTJUZNOSA-N	607.255	3.424	10	40	KGCB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)c(O)c3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccc(F)cc1	101317840	AIDJWWQNVDPMAL-YRCDICCDSA-N	521.932	3.054	10	40	KGCB	
COc1cc(N2N=C(C)/C(=C/Nc3ccc(S(=O)(=O)N4CCOCC4)cc3C)C2=O)ccc1Cl	408530752	MPLLMWRHAKLKOX-RGEXLXHISA-N	504.996	3.396	10	40	KGCB	
Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408965492	HYRHWWOEJKFKMW-RGVLZGJSSA-N	543.399	3.170	10	40	KGCB	
COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)cc2OC)cc1	409380224	KWWNURGRBQHWMN-STZFKDTASA-N	501.495	3.388	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccc(OC)cc1	409389067	ZCWPVGKYTYTRRP-HMAPJEAMSA-N	531.521	3.483	10	40	KGCB	
O=C(O)CCN1C(=O)/C(=C2\C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	1828854	DVZKLVNQCCILCK-VHEBQXMUSA-N	546.424	3.481	10	40	KGCB	
O=C(NN1C(=O)/C(=C2\SC(=S)N(NC(=O)C3CCCCC3)C2=O)SC1=S)C1CCCCC1	8870057	RHUBZZRGJZJVDX-BUHFOSPRSA-N	512.704	3.142	10	40	KGCB	
Cn1c(=O)n(C)c2cc(N3CCCCC3)c(N/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc21	408526904	CQUPNQXSMMONOR-SAPNQHFASA-N	553.417	3.209	10	40	KGCB	
COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3/C=C3\SC(=S)N(CCCC(=O)O)C3=O)CC2)cc1	97946705	WAXCWRLZGVSBDU-JWGURIENSA-N	579.704	3.404	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3cc4c(cc3N3CCN(c5ccccc5)CC3)n(C)c(=O)n4C)C2=O)cc1	408531684	LDVMAALBCZEQNA-NMWGTECJSA-N	565.634	3.091	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12	97969233	WNMHNRITQQQSKE-HMMYKYKNSA-N	553.641	3.145	10	40	KGCB	
COCCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(F)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	100860273	UGQHBIVTHXZKOQ-LTGZKZEYSA-N	539.658	3.316	10	40	KGCB	
COc1cccc([C@@H]2N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c1O	15276180	NKDHDPSFJYFXGY-UITIVDIESA-N	511.534	3.398	10	40	KGCB	
CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1	214640664	UQTRHTISHKQHDH-ZVHZXABRSA-N	597.650	3.354	10	40	KGCB	
COc1ccc(NC(=O)COc2cccc(/C=C3/C(=O)NC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)c2)cc1	409378580	QEOXZHPIKGJGAE-XKZIYDEJSA-N	516.466	3.287	10	40	KGCB	
O=C1/C(=C/c2c(N3CCSCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc2c(c1)OCO2	100839369	YYUKZLYLJUGZIF-UNOMPAQXSA-N	524.649	3.378	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1	103856696	RWKOBZBOLJLHQG-UHFFFAOYSA-N	567.361	3.386	10	40	KGCB	
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(I)cc(I)c1O	408854850	AJYNUDTUDKDNHP-WUXMJOGZSA-N	578.075	3.407	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(I)c1OCC(N)=O	409223957	JNNRCUVYTQBHRN-RGVLZGJSSA-N	627.391	3.409	10	40	KGCB	
CCc1nn2c(=O)cc(COc3ccc(/C=C4/C(=N)N5C(SC)=NSC5=NC4=O)cc3OC)nc2s1	101498195	UAVGKOUMHLWQKR-KPLBSJHVSA-N	541.640	3.241	10	40	KGCB	
COc1cc(N2N=C(C)/C(=C/Nc3cc4c(cc3N3CCOCC3)n(C)c(=O)n4C)C2=O)ccc1Cl	408537091	ZCIWMTWOVCWYMX-VKAVYKQESA-N	510.982	3.094	10	40	KGCB	
O=C1NC(=O)C(=Cc2cc(Br)cc(Br)c2OCc2ccc(C(=O)O)cc2)C(=O)N1	409064019	FTSPBYMNPCNVMF-UHFFFAOYSA-N	524.121	3.238	10	40	KGCB	
CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(OCC)c3)C2=O)cc1OCC	409195048	QZEVFNZRBRMCRV-XDHOZWIPSA-N	526.542	3.398	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCCOc1ccc(C)cc1	97964435	DFZMMKNDZLZRSH-LCQIMXFNSA-N	528.612	3.473	10	40	KGCB	
O=C(O)CCCN1C(=O)/C(=C\c2c(N3CCN(c4ccccc4F)CC3)nc3ccccn3c2=O)SC1=S	100860367	OCPTVRFRHFGDTO-CAPFRKAQSA-N	553.641	3.226	10	40	KGCB	
CC[C@H]1CCCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O	252393822	RVOHPGJKAIYRBA-XGSMPBFLSA-N	532.713	3.160	10	40	KGCB	
Cc1ccccc1NC(=O)COc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br	409261272	CEDMSRSLRAABTQ-UHFFFAOYSA-N	537.164	3.287	10	40	KGCB	
CCCCCN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2cc(Br)ccc21	2544596	DCWYCQWYTJZHLC-CCEZHUSRSA-N	519.464	3.445	10	40	KGCB	
COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N/C=C1\C(=O)NC(=O)N(CCc2ccccc2)C1=O	408529159	HCZVDZXRVMIFRV-OQKWZONESA-N	534.594	3.421	10	40	KGCB	
O=C1NC(=O)C(=Cc2cc(Br)cc(Br)c2OS(=O)(=O)c2ccc(Cl)cc2)C(=O)N1	409074214	SMHUIWWRYDBVLJ-UHFFFAOYSA-N	564.595	3.382	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	100334491	VJYGAMUOGKTXIL-SVPNMLMASA-N	507.532	3.004	10	40	KGCB	
Cc1ccc(C)c(N2C(=O)NC(=O)/C(=C\Nc3cc4c(cc3N3CCN(c5ccccc5)CC3)n(C)c(=O)n4C)C2=O)c1	408535136	XTAGKAJMMZUVPI-FCDQGJHFSA-N	579.661	3.399	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(Cl)c1OC(=O)c1ccc(C)cc1	101394636	GCJOXJYLHZNQEM-KOPIEYAMSA-N	532.987	3.497	10	40	KGCB	
COC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	103858899	VVXYMDOWWTWRIK-VGOFMYFVSA-N	568.174	3.438	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1I	408915148	VIWDWYLQZIBHEC-WLRTZDKTSA-N	650.138	3.253	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1C	409258956	WFHQHVXNLOYDLD-UHFFFAOYSA-N	516.348	3.232	10	40	KGCB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(N2CCOCC2)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	100336678	SDERJTCPKZJGMB-OUTSHDOLSA-N	574.707	3.395	10	40	KGCB	
Cc1ccc2nc(NCCOCCO)c(/C=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c(=O)n2c1	100863817	BMKPLOIJCLKCOX-UNOMPAQXSA-N	531.059	3.479	10	40	KGCB	
Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3cc4c(cc3N3CCN(c5ccccc5)CC3)n(C)c(=O)n4C)C2=O)c1C	408535978	UYZKAMUMYJUWEP-NMWGTECJSA-N	579.661	3.399	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2c(Br)cc(C=C3C(=O)NC(=O)NC3=O)cc2Br)cc1	408766312	UGGQNKVIOJCIGP-UHFFFAOYSA-N	544.177	3.037	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1	408912498	HMYAVYFNUBBJPE-OVCLIPMQSA-N	567.361	3.434	10	40	KGCB	
O=C1/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	9424774	ZNGFGGUNGCIFEZ-HUGLALDMSA-N	508.625	3.220	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccc(C)cc1	20205624	XLJVMXXVRWDHPP-WPTKKBASSA-N	514.585	3.083	10	40	KGCB	
Cc1cccc(N2C(=O)NC(=O)/C(=C/NN3C(=O)c4cccc5c(Br)ccc(c45)C3=O)C2=O)c1	100925615	PBCBHGGFVZFHKY-BOPFTXTBSA-N	519.311	3.178	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCSc1ccccc1	20206084	QZDOFIBZBDTZDF-OMLAYDHKSA-N	516.626	3.488	10	40	KGCB	
COc1cc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)ccc1OC(C)C	230460608	SURAEDHNWKNHOT-FQEVSTJZSA-N	533.581	3.488	10	40	KGCB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(OC)c(OCC(=O)O)cc3Br)C2=O)cc1	408982961	JEDZFHDJZMHXJQ-NVNXTCNLSA-N	503.305	3.150	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	409223084	GLVWUZYPKKBXRH-UHFFFAOYSA-N	518.389	3.088	10	40	KGCB	
COc1ccccc1N1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)CC1	1480718	YMRWSBSRNFYDEM-ZHZULCJRSA-N	507.641	3.169	10	40	KGCB	
CCC(C)(C)NC(=O)[C@H](c1ccc(N(C)C)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6077451	FFBSLIWFNHMLOB-FQEVSTJZSA-N	512.636	3.172	10	40	KGCB	
CCOC(=O)C1=C(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)NC(=O)N[C@@H]1c1ccco1	24002538	GWIXNFKCMQAYAE-JOCHJYFZSA-N	500.463	3.083	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OS(=O)(=O)c1ccccc1	409067888	QNGZMWFTQDLVID-DEDYPNTBSA-N	537.506	3.428	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(Br)c1OCC(=O)N1CCOCC1	409263937	JOGKETQVQAQRQA-WJDWOHSUSA-N	515.451	3.307	10	40	KGCB	
Cc1cc(Br)ccc1N1C(=O)/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C(=O)NC1=S	408741482	MGDQLDBFMQVOOE-SDQBBNPISA-N	507.278	3.111	10	40	KGCB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408925421	KPZMJCHIBGJWFM-KYRGTEIWSA-N	572.687	3.382	10	40	KGCB	
COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)c1O[C@@H](C)C(=O)O	409247603	IOHSTGCLGVNIMC-XBUHWIKASA-N	519.373	3.449	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	409097685	NEZLVHKYJYWNJD-VEWQMQJVSA-N	577.688	3.413	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCC(=O)OC)c(OC)c3)C(=O)NC2=S)cc1	409379661	ZJOFZAPWSBKLGR-CXUHLZMHSA-N	533.400	3.403	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(N3CCN(C)CC3)nc12	25760186	IZVONCKANYUWQM-HEHNFIMWSA-N	505.669	3.199	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1OC	408811352	VIYROVUWSSTZDF-OQLLNIDSSA-N	503.305	3.309	10	40	KGCB	
CCOC(=O)Cn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408925422	KPZMJCHIBGJWFM-NKYAOSOXSA-N	572.687	3.382	10	40	KGCB	
CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C/c3ccc4ccccc4c3)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5430512	HOPIENTYEUZPIV-LRURPFQHSA-N	601.655	3.124	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCCOc1ccccc1C	97964445	HIGFITGVBLFMFR-IHVOSJJMSA-N	528.612	3.473	10	40	KGCB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n21	409010693	DGUUCMIOYJNUPO-NQCZSQBNSA-N	565.692	3.288	10	40	KGCB	
COc1ccc(-c2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)o2)c([N+](=O)[O-])c1	20239062	XSSRNOIBOSAHPD-ZSCJGDHMSA-N	503.518	3.263	10	40	KGCB	
COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	96114465	OIOQTEFBSLRSQN-ZDUSSCGKSA-N	508.435	3.412	10	40	KGCB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	409057263	VIHFTCHDWJQJJM-MKWGYRPRSA-N	533.650	3.416	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1	409265004	MDZNPANRYSSXFP-UHFFFAOYSA-N	569.739	3.029	10	40	KGCB	
COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1Cl	97964413	WZEKROWYVOASRU-YUCAUXNYSA-N	535.003	3.428	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C/c3cc(I)c(OC)c(OC)c3)C(=O)NC2=S)c(OC)c1	409066336	ABZRDORSLCOQMW-NTUHNPAUSA-N	554.362	3.157	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1C	409253176	WFINWLBCUUDFIL-UHFFFAOYSA-N	532.416	3.396	10	40	KGCB	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	19877718	PQDGLHNQLVOOFC-RGVLZGJSSA-N	515.016	3.226	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c(NCCOCCO)nc12	100843601	ZCHJCVBBDDBWRB-UYRXBGFRSA-N	531.059	3.479	10	40	KGCB	
CC(=O)NC1=NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c(Br)c2)S1	408759783	LLYLEOSZPGIPBM-PXNMLYILSA-N	526.346	3.231	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCC(=O)OC	408779465	XBGSEWQKFTWKOY-CXUHLZMHSA-N	564.332	3.217	10	40	KGCB	
COc1ccc(N2N=C(C)/C(=C/c3c(O)[nH]c(=O)n(-c4ccc(Br)cc4C)c3=O)C2=O)cc1	16283289	MBZHZGMTDWIINQ-BOPFTXTBSA-N	511.332	3.117	10	40	KGCB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1	409063738	MLMZYZXPPYVFAL-NDENLUEZSA-N	516.466	3.287	10	40	KGCB	
COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1	409184843	IGPFQEXDJGYJDT-UUYOSTAYSA-N	534.956	3.456	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCCOc1ccccc1OC	13893956	XXCFDLULFMKFBL-UHFFFAOYSA-N	505.321	3.064	10	40	KGCB	
COc1ccc(/C=C2\SC(=S)N(N3CC(=O)N4Cc5[nH]c6ccccc6c5C[C@H]4C3=O)C2=O)c(OC)c1	70687440	VTXUCYOVDGHROO-KEFGJJIISA-N	534.619	3.097	10	40	KGCB	biogenic
COc1ccc(N2C(=O)/C(=C\c3cccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)NC2=S)cc1	408763464	FNSCANDWNAOGPM-STZFKDTASA-N	539.547	3.202	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1	408904686	NBHCDSMTRKPFER-UHFFFAOYSA-N	566.373	3.176	10	40	KGCB	
COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCc1ccc(C(=O)O)cc1	409186627	FSKBATQCFGRXOV-YBFXNURJSA-N	516.462	3.368	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1	409217798	BSHWOVGQBMQPMD-UHFFFAOYSA-N	569.739	3.110	10	40	KGCB	
COc1ccc(CCN2C(=O)/C(=C/c3c(NCCCO)nc4ccc(C)cn4c3=O)SC2=S)cc1	12112408	HRCQHSAZCASYOQ-ZHZULCJRSA-N	510.641	3.250	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(I)c1OCC(=O)OC	408984416	QTHFACYZADSZBJ-YVLHZVERSA-N	578.359	3.471	10	40	KGCB	
COc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc(Br)c1OC(C)=O	666809	JLKVKIVZZODIRL-AUWJEWJLSA-N	557.138	3.449	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	100336497	XXYBJVCYQNURQG-QABMSTFYSA-N	570.650	3.291	10	40	KGCB	
N=C1/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12	101112691	WGZHPMVISNWZFL-ANYROYSUSA-N	537.985	3.427	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C2=O)cc1	408886426	HDXUHYNJEXRRCG-PXLXIMEGSA-N	520.519	3.216	10	40	KGCB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)cc1C	6280349	IKIHNLHPDSJDNE-XUZZJYLKSA-N	550.685	3.190	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8441481	XHODQZAVTFUELM-BQKWAYIGSA-N	513.623	3.254	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1OCC(N)=O	409226462	TXUKXGDELGSBMR-VGOFMYFVSA-N	522.739	3.032	10	40	KGCB	
COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2C)C1=O	409237183	HZTDXRWNUSUUMS-LDADJPATSA-N	516.417	3.434	10	40	KGCB	
Cc1ccccc1NC(=O)COc1c(Br)cc(Br)cc1C=C1C(=O)NC(=O)NC1=O	409270952	SEVBYGUZIKUDBL-UHFFFAOYSA-N	537.164	3.287	10	40	KGCB	
CC(C)OC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OC(C)C)C2=O)SC1=S	6142523	AICIZJFHBXUWLX-FOCLMDBBSA-N	518.704	3.382	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	96022186	MXHCGVHFSJTHPB-JWGURIENSA-N	535.695	3.173	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	100533445	KIWHMHFVLXGYPS-VLOXRPPESA-N	572.481	3.341	10	40	KGCB	
COc1ccc(CCN2C(=O)/C(=C/c3c(N4CCOCC4)nc4ccc(C)cn4c3=O)SC2=S)cc1	2366933	DTZWPAYIEYEBLH-QNGOZBTKSA-N	522.652	3.292	10	40	KGCB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	229915497	KLYGRUJBBGOLEV-VIDGLSEISA-N	527.577	3.042	10	40	KGCB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C	409011936	GVEYYPJYOXBVAT-ASSGYOTOSA-N	535.666	3.278	10	40	KGCB	
CCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\Nc2ccc(C(=O)N3CCOCC3)cc2)C1=O	408531028	KCQZCCHMHUYVAO-XMHGGMMESA-N	527.375	3.063	10	40	KGCB	
COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1	409012772	KNJNKLVNUVQEEF-BUVRLJJBSA-N	529.549	3.416	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	409057975	QPUJWHAAYHQKIZ-MKWGYRPRSA-N	533.650	3.416	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC	103852164	AZBVYANRIFBBMU-MDWZMJQESA-N	584.363	3.212	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1ccc2c(c1)OCO2	103856708	RIAKVZCMWMOWAO-UHFFFAOYSA-N	566.373	3.206	10	40	KGCB	
O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)NCCN1CCN(C(=O)CCN2C(=O)/C(=C\c3ccco3)SC2=S)CC1	150447720	OTIQDLUIDMIVDS-KSTNYAOJSA-N	659.837	3.016	10	40	KGCB	
COC(=O)C[C@H](c1ccc(OC)c(OCC(N)=O)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12	108450883	ARYHFSYTDPWICV-MRXNPFEDSA-N	535.505	3.145	10	40	KGCB	biogenic
COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)c1cc2ccc(OC)cc2n(C)c1=O	253413257	UHCCBGASWMXMNQ-FQEVSTJZSA-N	534.565	3.072	10	40	KGCB	biogenic
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)NC(=O)N(c4c(C)cc(C)cc4C)C3=O)cc2)s1	408532042	LUUCQPYHBVDQIT-LDADJPATSA-N	540.627	3.405	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	408914825	ZDIYOHDCQWGZGM-OVCLIPMQSA-N	566.373	3.224	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)Nc1ccccc1	408951796	MPVKZAAWUUBZJS-YBFXNURJSA-N	515.478	3.108	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409093154	YLLWDAHZCKJPPH-RISWYLRJSA-N	656.559	3.229	10	40	KGCB	
CCOC(=O)[C@H](C)Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCC	409407652	NICRLRGFRUYGEF-FMNVXAMXSA-N	550.349	3.482	10	40	KGCB	
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1cc(C(F)(F)F)ccc1Cl	13673640	MYHNYFISVOEEIF-UHFFFAOYSA-N	505.946	3.278	10	40	KGCB	
COc1cc2oc3c(c(=O)c2cc1OC)C(=O)c1c(ccc2cc4c(c(O)c12)C(=O)N1CCO[C@]1(C)C4)C3=O	60183164	ORJRBJIJTSDUCG-GDLZYMKVSA-N	527.485	3.189	10	40	KGCB	in-vitro
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1	103856804	UBMIJECRMAJBRP-UHFFFAOYSA-N	519.373	3.334	10	40	KGCB	
CCOC(=O)N1CCN(C(=O)CCCCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1	8820024	UMCULARLAXENJY-HKWRFOASSA-N	519.645	3.478	10	40	KGCB	
CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5396019	NCNFIPGSFSXSRE-CUBNGXLASA-N	620.485	3.278	10	40	KGCB	
COCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccc(C)cn3c2=O)SC1=S	100763085	FAENEYYNCUZMKL-IWIPYMOSSA-N	593.731	3.292	10	40	KGCB	
COc1ccc(N2CCN(C(=S)NC(=O)c3ccccc3I)CC2)c([N+](=O)[O-])c1	105303579	KVBAOXXXMYXWCV-UHFFFAOYSA-N	526.356	3.045	10	40	KGCB	
COc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)N1CCOCC1	409197121	WMRIWRAJYGXRNW-NHDPSOOVSA-N	514.581	3.067	10	40	KGCB	
CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)o2)cc1	922265	FJTGSBPUKJBFJB-UHFFFAOYSA-N	545.687	3.217	10	40	KGCB	
CCOc1ccc(/C=C2/SC(=S)N(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)C2=O)cc1	98086450	KBJGXBZUFVRFQB-GIJQJNRQSA-N	503.989	3.397	10	40	KGCB	
COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O	100838546	RAKHEGFMZRZERU-HKWRFOASSA-N	526.640	3.214	10	40	KGCB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCN(C)CC5)c([N+](=O)[O-])c4)c(=O)n32)cc1	409045898	JNVIMPWWJKQOLJ-OXWVMCNISA-N	605.717	3.246	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	409060307	PLOOVJWTCNSVRS-NQCZSQBNSA-N	516.667	3.465	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)c(Br)c(Br)c1O	409190970	CYPSMRSJXYEVTH-IZZDOVSWSA-N	556.188	3.455	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(OC)c1OCCOc1ccc(C)cc1	101394531	FBTLZDVSYRISBA-KUYAPCGNSA-N	544.611	3.091	10	40	KGCB	
COc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O	2287565	ISDXCABXGYHZSL-MTJSOVHGSA-N	515.522	3.462	10	40	KGCB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)c1	6195557	HUYHWCBAFJZDQU-RDPSFJRHSA-N	550.685	3.190	10	40	KGCB	
O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	12588126	UVPGEFAUGCCZNR-UHFFFAOYSA-N	515.478	3.002	10	40	KGCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1OC	16036761	YYYRHORPWVAFHM-FYNNQVSNSA-N	525.652	3.103	10	40	KGCB	
COc1ccc(N2CCN(C(=O)Nc3snnc3C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1	25183959	SAEYMHKDUKDORC-UHFFFAOYSA-N	505.604	3.355	10	40	KGCB	
Cc1cc(/C=C2/C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1-c1ccc(N2CCOCC2)cc1	101377552	VLSPYQNGIBNOIQ-TURZUDJPSA-N	562.692	3.469	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	409097680	NEZLVHKYJYWNJD-FTAOIEMSSA-N	577.688	3.413	10	40	KGCB	
CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC	408943991	SZPIHGLYYUGOQO-RIYZIHGNSA-N	536.278	3.063	10	40	KGCB	
O=C1NC(=O)C(=Cc2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)C(=O)N1	409066656	BDWIITNYUNIKNG-UHFFFAOYSA-N	564.595	3.382	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc(I)c1OCC	409243014	UITSCINWBKKXRQ-RIYZIHGNSA-N	507.284	3.150	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)CC2)cc1	409244887	KAYPAKIUGQRBNK-UHFFFAOYSA-N	507.656	3.498	10	40	KGCB	
O=C(COc1ccccc1/C=C1/C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccccc1F	409382472	NDRBIEJEWIAPKW-PDGQHHTCSA-N	504.430	3.418	10	40	KGCB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1	906440	MLYUIYKSROVSAZ-PDDLMNHVSA-N	572.641	3.477	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	103856702	KTRRNGGEOHIGHW-UHFFFAOYSA-N	567.361	3.386	10	40	KGCB	
O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O	150480970	RKTHNFYRNPVZBR-UHFFFAOYSA-N	652.706	3.405	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccc(C)c(C)c1	408868347	PRIMPEWFZVZIOK-UHFFFAOYSA-N	522.364	3.410	10	40	KGCB	
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc(Cl)c3O)c(O)c12	261190223	YWVCYGLMOFNBMY-UHFFFAOYSA-N	518.869	3.304	10	40	KGCB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C2=O)cc1	409229534	QQRINEGBYRSBHR-LPYMAVHISA-N	540.623	3.425	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(I)c1OC(C)C	409392833	NVKLZBRJPWKIOU-RIYZIHGNSA-N	507.284	3.148	10	40	KGCB	
O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	60028612	LYDHJGHNUODDOX-UHFFFAOYSA-N	536.492	3.144	10	40	KGCB	
Cc1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1	97947176	NPAULUJYPVSVQS-RWFYVVHNSA-N	605.742	3.434	10	40	KGCB	
COc1c2c(cc3c1[C@H](CN/C=C1\C(=O)N(c4ccc(Br)cc4)C(=O)N=C1O)N(C)CC3)OCO2	104149310	QYCQCPKTAMEYSR-RNIVLKNTSA-N	543.374	3.312	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(OCC)c3)C2=O)cc1	409049506	XGRDNOQFTBFEOW-CXUHLZMHSA-N	533.331	3.376	10	40	KGCB	
O=C(O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]3[C@H]2OC[C@H]2CCCC[C@@H]2c2cc(O)c(O)cc2C(=O)O[C@@H]13)c1cc(O)c(O)c(O)c1	584567112	NXCVYOSYKBYLFX-ZDOPMIDXSA-N	864.718	3.291	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(NC[C@H](O)c3ccccc3)nc12	101218069	YOUXGOMTDAMLBE-UZNZLNSGSA-N	524.624	3.214	10	40	KGCB	
CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101462003	ONVSTDZDVBWLFL-NIBHLXOESA-N	620.485	3.278	10	40	KGCB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)c1	6193901	OXEBSNQBEOKHFL-URXFXBBRSA-N	550.685	3.190	10	40	KGCB	
CCCCN1C(=O)/C(=C/c2c(N3CCC4(CC3)OCCO4)nc3c(C)cccn3c2=O)SC1=S	26779560	DXDJTDXNDWRGCW-SDXDJHTJSA-N	500.646	3.348	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5ccc(CC)cc54)[C@@H]3C2=O)cc1	70707102	ZNPVSTAJCIHMET-UGZASAPCSA-N	555.587	3.005	10	40	KGCB	biogenic
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(Cl)c1OC(=O)c1cccs1	97964479	NUDDEGOXOCVJFQ-QNBSHATCSA-N	524.989	3.251	10	40	KGCB	
COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97972037	SXQQXORWDXBFEJ-AWEZNQCLSA-N	522.462	3.454	10	40	KGCB	biogenic
O=C(CCN1C(=O)C[C@@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O)Nc1ccc(O)cc1	101174790	BJLRZVOEXCLAJG-WTLFBXFSSA-N	507.593	3.306	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	103536224	AJFGSRGPRBRSGY-URIWZEQMSA-N	561.978	3.096	10	40	KGCB	
CCn1c(=O)n(CC)c2cc(N/C=C3\C(=O)NC(=O)N(CCc4ccccc4)C3=O)c(Br)cc21	408529126	HAADZVOXEBUDHA-JQIJEIRASA-N	526.391	3.222	10	40	KGCB	
COc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)C1=O	408535988	VBYPFIFJSWQGDR-HMMYKYKNSA-N	506.540	3.383	10	40	KGCB	
CN1CCN(C(=O)CCCc2cn[nH]c2)CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C1=O	643567947	BMIDIZSZYPGQTJ-UHFFFAOYSA-N	531.657	3.153	10	40	KGCB	
COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1	408786819	WGODJGQWNFUYNJ-UOAMGUFGSA-N	506.555	3.246	10	40	KGCB	
O=C(CCN1C(=O)C[C@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O)Nc1ccc(O)cc1	15057145	BJLRZVOEXCLAJG-FGCIGMJBSA-N	507.593	3.306	10	40	KGCB	
COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1	32193833	FFQOTTSRIBXWLV-HZHRSRAPSA-N	515.522	3.420	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\Nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3)C2=O)cc1	408531898	PANAMOMDGMPFSQ-XQNSMLJCSA-N	536.566	3.474	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OCC(=O)O	408774622	CMJBDZGNTVDMSJ-OVCLIPMQSA-N	503.305	3.286	10	40	KGCB	
O=C(O)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21	96221593	FWDOTPMBXZPVHK-CYBMUJFWSA-N	506.419	3.187	10	40	KGCB	biogenic
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	100422477	ZMIQDYSWTVFGFZ-DZNDNOMISA-N	511.578	3.474	10	40	KGCB	
COC(=O)C1=C(C)N=c2s/c(=C/c3c(F)c(F)c(F)c(F)c3F)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	101579209	HVLORJSCRYXKHX-ZGQNHIEXSA-N	523.483	3.170	10	40	KGCB	
COc1ccc(OC)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)c1	6076898	HIXIQVULQHVEON-XMMPIXPASA-N	568.700	3.458	10	40	KGCB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1	6135834	MMSUOZBGIKEQMG-QHCPKHFHSA-N	536.658	3.346	10	40	KGCB	
O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)N1CCN(C(=O)CCN2C(=O)/C(=C\c3ccco3)SC2=S)CC1	101007480	CDEVJNDMAAAJJK-MXWIWYRXSA-N	616.768	3.426	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OS(=O)(=O)c1ccccc1	409073059	OPOOXQGVBJVYAG-XDHOZWIPSA-N	523.479	3.038	10	40	KGCB	
CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)O)c(I)c3)C2=O)c1	408770915	AZXQQCLFDIPZFE-MKMNVTDBSA-N	662.174	3.424	10	40	KGCB	
COC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	408858012	ORGJXKBAKAFBGZ-LZYBPNLTSA-N	517.332	3.293	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1	409254964	KAAYGUKZSMNTSO-UHFFFAOYSA-N	522.739	3.186	10	40	KGCB	
CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)OC)c(Br)c3)C2=O)c1	408853607	QFYKMJYCKSPKGJ-MHWRWJLKSA-N	547.358	3.465	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2c(Br)cc(Br)cc2C=C2C(=O)NC(=S)NC2=O)cc1	409044280	BNGLCMMZTOPEKE-UHFFFAOYSA-N	560.245	3.202	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1	101671462	VUAIQSVTXOLYCX-IEGWVXRMSA-N	576.005	3.404	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3Cl)CC2)cc1	408591484	JEIRWQSPTCDWJE-UHFFFAOYSA-N	508.040	3.297	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl	409005624	FQHFJXIBRIMDLB-WLGHQHAYSA-N	569.039	3.197	10	40	KGCB	
CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	95544234	SIDNEXDYTQIFQG-NLJXWPIHSA-N	507.587	3.076	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	409059833	OOFVHYBELIYCJH-AQIZGWBQSA-N	517.607	3.127	10	40	KGCB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(Br)cc1	408690760	WPNIZYRSAOLWHX-HBMCJLEFSA-N	511.372	3.493	10	40	KGCB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4O)N[C@@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1	9510757	PICRDHODHPRNLG-RGYUWNBKSA-N	511.534	3.398	10	40	KGCB	
O=C1/C(=C/c2c(N3CCN(c4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	100870067	HTZUZIAIABXDHM-OZNYCYRCSA-N	533.679	3.401	10	40	KGCB	
COc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(OC(=O)c4ccc5c(c4)OCO5)c(OC)c3)C2=O)c1	408529352	CRROQISGDDZMKT-VXLYETTFSA-N	516.462	3.318	10	40	KGCB	
Cc1ccc(C(=O)NN2C(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)SC2=S)c(Cl)c1	408531173	MKJJTTMCCHRCLP-IUXPMGMMSA-N	517.976	3.293	10	40	KGCB	
CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CC(C)C)C2=O)CC1	8739509	RWVIPULONVZNEA-AQTBWJFISA-N	500.646	3.331	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3cc4nc(O)[nH]c4cc3N3CCN(c4ccccc4)CC3)C2=O)cc1	408527119	FAPXZDRDKYSBRD-FXBPSFAMSA-N	537.580	3.482	10	40	KGCB	
O=C1NC(=O)C(=Cc2cc(I)c(OCc3ccccc3F)c(I)c2)C(=O)N1	409091979	SAAJFCUJMCUOTR-UHFFFAOYSA-N	592.102	3.363	10	40	KGCB	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I	408768932	MIPGDBIWLMJOFQ-MHWRWJLKSA-N	534.306	3.208	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	409400539	SWAIFFDNCKNWTJ-ZSOIEALJSA-N	618.165	3.299	10	40	KGCB	
Cc1cc(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(C)n1-c1ccc2c(c1)OCO2	2637652	GXYBNTDULLXWEL-UHFFFAOYSA-N	544.557	3.023	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)cc1	19940913	DPEIOICCMOHQPB-KCWPFWIISA-N	529.645	3.231	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCCOc4cccc(C)c4)c(OC)c3)C(=O)N=C2S1	97964768	MQNDOKMDJZGANU-LCQIMXFNSA-N	528.612	3.473	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)OC	103850447	CKACFMBKEFRDND-OVCLIPMQSA-N	568.295	3.047	10	40	KGCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Cl)cc(I)c1O	408849146	YACMBLXDMLBGPB-NYYWCZLTSA-N	512.643	3.045	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3Br)C(=O)NC2=S)c(OC)c1	409071124	DRPCTAOVRBMCKB-NTUHNPAUSA-N	507.362	3.315	10	40	KGCB	
COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)c1O[C@H](C)C(=O)O	409221601	STDFMADSACDFCX-JXCQQFQQSA-N	503.305	3.284	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1C	409252372	SEXBQDWYRHHOKA-UHFFFAOYSA-N	516.348	3.232	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1ccc(C)cc1	41077851	MORWTZPULCWMMA-MLDLNWIHSA-N	512.569	3.234	10	40	KGCB	
Cc1ccccc1N1C(=O)N=C(O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O	97968357	QKFOQUXVCHEDHG-PGPKDTDWSA-N	541.564	3.063	10	40	KGCB	
Cc1ccccc1NC(=O)COc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br	409270654	GSESUSIMDIROAT-UHFFFAOYSA-N	553.232	3.452	10	40	KGCB	
C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S	2377305	JAHSQGABEJDTDX-UKEODDKASA-N	519.652	3.359	10	40	KGCB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	169293780	SIDNEXDYTQIFQG-MUCKBHKGSA-N	507.587	3.076	10	40	KGCB	
CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC	409191994	RXHVIFGBXHITDI-ZSOIEALJSA-N	552.346	3.228	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N\c1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	100334456	UYAPRZNKCXVOPG-ZUSALWDXSA-N	521.559	3.312	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(Br)cc1OCC(=O)O	103858895	DSGGNLHUBNBGOD-AWNIVKPZSA-N	554.147	3.350	10	40	KGCB	
O=C(O[C@@H]1[C@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]21)c1cc(O)c(O)c(O)c1	257435291	HJEXOQUMFMERIM-KAHCBEHPSA-N	872.697	3.202	10	40	KGCB	biogenic,in-vitro
CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Br)c1OCC(=O)N1CCOCC1	409246139	FOSGBXNBSWVTIO-BKAYVGFPSA-N	571.515	3.466	10	40	KGCB	
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccc(C(=O)O)cc1	223143633	PUQWUJACXIWWBE-JWQCQUIFSA-N	505.644	3.492	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OC)C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	408529110	CCMIEZVVXAWRNE-QGOAFFKASA-N	517.450	3.498	10	40	KGCB	
COc1c(/C=C2/C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)c(CCN(C)C(C)=O)cc2c1OCO2	12662607	OXJLXKGNKOTTCB-NDENLUEZSA-N	507.543	3.036	10	40	KGCB	biogenic
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	70701422	FVIYMFLSCLYVDO-YMIJDRNOSA-N	582.558	3.230	10	40	KGCB	biogenic
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C	409249127	GQJIUKBMGWBGSL-UHFFFAOYSA-N	516.348	3.232	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6135844	CMJWKWBWQAZHFP-QFIPXVFZSA-N	524.647	3.316	10	40	KGCB	
COc1ccc(CN2C(=O)NC(=O)/C(=C/c3c(CCN(C)C(=O)c4ccccc4)cc4c(c3OC)OCO4)C2=O)cc1	70670220	ALADLVUTOFRBNX-JLPGSUDCSA-N	571.586	3.409	10	40	KGCB	biogenic
O=C(O[C@@H]1[C@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]21)c1cc(O)c(O)c(O)c1	299817536	HJEXOQUMFMERIM-BSIPUFRWSA-N	872.697	3.202	10	40	KGCB	biogenic,in-vitro
O=C(C[C@H](c1cccc(OC(F)F)c1)c1c(O)n2ccccc2nc1=O)NCCc1ccc(O)c(O)c1	230475658	FOMNVKMSFTVBPB-GOSISDBHSA-N	511.481	3.294	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)C(=O)NC2=S)cc1	409369750	FZMHJVREGFXBAR-OVCLIPMQSA-N	519.373	3.315	10	40	KGCB	
Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C(=O)NC2=S)c1	409383328	WDXFLNNCGNTPPU-XDHOZWIPSA-N	558.454	3.135	10	40	KGCB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C	409399078	FSDHYGWZACFMHS-UNOMPAQXSA-N	502.483	3.391	10	40	KGCB	
COC(=O)[C@@H](C)Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	409400951	WIDVWBNVEHHCHW-ZEVOCZHWSA-N	618.165	3.298	10	40	KGCB	
Cc1nccn1CCC(=O)N1CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C(=O)N(C)CC1	643568019	GEBQBAKUFKTLDK-UHFFFAOYSA-N	531.657	3.002	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	409061541	FFSRTCZTKRHRKU-KEQCBNTKSA-N	628.545	3.415	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccc(C)cn3c2=O)SC1=S	16733626	XYYRFVJJPVVANN-GRSHGNNSSA-N	510.597	3.191	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	408955456	UMQFGDKBGKFJBL-LZYBPNLTSA-N	504.411	3.186	10	40	KGCB	
COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCc3ccc(Cl)cc3)c3ccco3)CC2)cc1	56946045	DIDANSUZBPRRFX-XMMPIXPASA-N	511.022	3.280	10	40	KGCB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	98046222	GTGOKPVNGQDKDB-IMEWXKHHSA-N	529.565	3.084	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC(=O)O	408781285	BFGWLQWSKBQATC-AWNIVKPZSA-N	509.696	3.241	10	40	KGCB	
CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I	408853659	WBQPTBOSQMAHQE-WLRTZDKTSA-N	643.184	3.391	10	40	KGCB	
COc1cc(C(=O)Oc2c(/C=C3/C(=O)NN(c4ccccc4)C3=O)cccc2[N+](=O)[O-])cc(OC)c1OC	409409377	OLNYZGYXDGFZES-PDGQHHTCSA-N	519.466	3.301	10	40	KGCB	
CC(C)N1CCOc2ccccc2CCCC[C@]2(CN(C(=O)C3=NN(c4ccccc4)C(=O)C3)CCO2)C1=O	643557870	YNQUYNOROIODSP-PMERELPUSA-N	532.641	3.419	10	40	KGCB	
CCCc1nn2c(=O)cc(COc3ccc(/C=C4\C(=N)N5OC(C)=CC5=NC4=O)cc3OC)nc2s1	20332135	GPHRKAGJKXCEFW-RSCUXIGJSA-N	506.544	3.141	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCC4(CC3)OCCO4)nc12	104128611	NKFJCHGWRAXDGR-RGEXLXHISA-N	524.624	3.341	10	40	KGCB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)C2)cc1C	408555607	BEXFXOAQPPHNAZ-NRFANRHFSA-N	501.649	3.152	10	40	KGCB	
CSCC[C@]1(C(=O)O)N[C@@H](c2cc(I)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	100116414	KRDVQZUTUDAXMY-YWNPBTLJSA-N	566.417	3.019	10	40	KGCB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1	409050017	ZMHMMZFPPIXJAN-BKUYFWCQSA-N	501.495	3.393	10	40	KGCB	
O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccccc1N1CCOCC1	409198615	IPOMRDBDBUIGFE-HAVVHWLPSA-N	508.600	3.035	10	40	KGCB	
COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2C)C1=O	409235204	ASCWMUYRAQEQJF-LDADJPATSA-N	500.349	3.269	10	40	KGCB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	409011939	GVEYYPJYOXBVAT-OGRZUZBBSA-N	535.666	3.278	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6135924	MTDBXPKVTQAROG-JOCHJYFZSA-N	524.622	3.476	10	40	KGCB	
Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1	26840912	ZJQHDKWLHHIICK-BRFSQIRFSA-N	513.622	3.184	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccc(C)cc1	101150520	CAHUAXHGOCAMLS-CCDSKFFISA-N	533.610	3.451	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\Nc3cc4c(cc3N3CCN(c5ccccc5)CC3)n(C)c(=O)n4C)C2=O)c(C)c1	408536656	XAPUHGHOHBXNRJ-FCDQGJHFSA-N	579.661	3.399	10	40	KGCB	
CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	408805917	IHALLMIRGVPXQA-VGOFMYFVSA-N	537.266	3.273	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408864435	VOTIJRBKQXQIAA-QFVBLGFASA-N	601.523	3.056	10	40	KGCB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409095823	DJOXQNMHUPGFQF-OCEWKHMESA-N	534.682	3.187	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C	409265171	SRCUPZPKAUFULO-UHFFFAOYSA-N	518.389	3.006	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccccc1C	97964400	KLTMJATZTIPUJN-IHVOSJJMSA-N	528.612	3.473	10	40	KGCB	
CCOC(=O)[C@H](C)Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-]	409399214	GPNLIXJPZGCTAC-KPENOIPVSA-N	504.293	3.149	10	40	KGCB	
CN(C)c1ccc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)cc1	35982212	LYUDETRYFXGFLM-VBSMMSANSA-N	510.619	3.391	10	40	KGCB	
COC(=O)C[C@H](c1ccc(C(=O)O)cc1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	96114092	NNBSREFUYWJURU-CQSZACIVSA-N	508.435	3.381	10	40	KGCB	biogenic
COCCN1C(=O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)C(C(=O)OC)=C1C	408860005	XDBAGBUBNHRSIA-GZTJUZNOSA-N	536.368	3.160	10	40	KGCB	
COc1ccc(N2CCN(c3nc(NCCc4ccc(OC)c(OC)c4)nc(N4CCCC4)n3)CC2)cc1	15304008	AWTUURQQUOCLJL-UHFFFAOYSA-N	519.650	3.479	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1	41077854	FKKJREPGTLTQJL-ISFIWZGBSA-N	516.532	3.065	10	40	KGCB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c1C	103129209	QDOSMSTYTLMYCB-LWSWPZBTSA-N	535.586	3.179	10	40	KGCB	
COCCNC(=O)Cn1cc(/C=C2\SC(=S)N(CCOC)C2=O)c2cc(Br)ccc21	409124841	CYIBEFROCIODKL-MFOYZWKCSA-N	512.451	3.014	10	40	KGCB	
CCNc1nc(NCC)n2c(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)nnc2n1	26532290	KXRBLQKVLVNZQZ-UHFFFAOYSA-N	504.642	3.231	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OC(C)C	408805647	BJYLXHJNKZAAOI-OVCLIPMQSA-N	522.295	3.459	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1	408871794	XJBUPKQJCDNBOM-UHFFFAOYSA-N	553.334	3.091	10	40	KGCB	
CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC	408914772	YWXKLQLWGCDFPC-VIZOYTHASA-N	521.295	3.205	10	40	KGCB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OCC(=O)Nc3cccc(F)c3)C2=O)o1	409401952	UPGHZKIKNQIMKT-NHDPSOOVSA-N	536.516	3.382	10	40	KGCB	
CCOc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccc(OC)cc3)CC2)cc1	22698785	NXTRRADZDAAEEJ-UHFFFAOYSA-N	506.603	3.225	10	40	KGCB	
O=C(/C=C\c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O	195991794	SNKFFCBZYFGCQN-TYQLXATJSA-N	718.620	3.335	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/Nc1cc2nc(O)[nH]c2cc1N1CCCC1	408526309	BPMNOJFXJIIQFH-SDNWHVSQSA-N	511.336	3.210	10	40	KGCB	
O=C1NC(=S)NC(=O)C1=Cc1cc(I)cc(I)c1OCc1ccccc1	408731081	IVPPYYWSRHSOSD-UHFFFAOYSA-N	590.180	3.389	10	40	KGCB	
COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1	409382203	ZANAXPPYHJRENG-HMAPJEAMSA-N	516.466	3.287	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1cc(C)cc(C)c1	101394113	WDVPYTURNPQVEE-JLFKZYKSSA-N	528.612	3.391	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409056415	DNUURYIMMFDSMJ-GVMLUORFSA-N	531.634	3.436	10	40	KGCB	
COc1cccc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)c1OCC(=O)N1CCOCC1	409101194	WGPNVWSCUGPEDJ-CPNJWEJPSA-N	514.581	3.037	10	40	KGCB	
O=C1NC(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)cc1	409228548	BJXCXKQAARVJDC-GZTJUZNOSA-N	520.394	3.062	10	40	KGCB	
Cc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1ccc(Br)cc1	41077706	YKAANKREQJLMBF-IAYHVCARSA-N	506.407	3.478	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc(I)c1OCC(=O)O	408904885	PZEVXSYGHGHQAZ-VGOFMYFVSA-N	550.305	3.046	10	40	KGCB	
COc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O	100291858	QSAOXRDKGHWPGM-HAHDFKILSA-N	527.508	3.335	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCC(=O)Nc1ccccc1OC	34745018	ANYACKVWUKTBHD-ODLFYWEKSA-N	502.570	3.397	10	40	KGCB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(Cc1ccccc1O)C2	514287511	HNRVECOTHBFXKY-XAPLTPPDSA-N	571.674	3.239	10	40	KGCB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	922690	FKHATEUYNSPGAE-AYWVHJORSA-N	572.641	3.477	10	40	KGCB	
COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	13626314	APKNBAPUWCMAJD-VANUSSGQSA-N	520.636	3.383	10	40	KGCB	
CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C	408526275	AOZLXWARIRPWKN-CYVLTUHYSA-N	538.450	3.110	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	100719724	YMHQPJIFAPLBTP-KMBIYUNPSA-N	549.649	3.188	10	40	KGCB	
COc1cc(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c1OC	408850368	MGGYMWLNOKZYCM-XYOKQWHBSA-N	512.300	3.279	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCC(N)=O	409223412	HOLIDIMZZISKOE-MKMNVTDBSA-N	536.766	3.340	10	40	KGCB	
CCOC(=O)[C@@H](C)Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCC	409407653	NICRLRGFRUYGEF-RQNDZEIBSA-N	550.349	3.482	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NCCOCCO)nc12	12112401	JLFGXAFDRIRYRQ-MNTXUITRSA-N	510.641	3.386	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1	19940832	VNJCHFJZUBZSPG-RPLLCQBOSA-N	529.645	3.231	10	40	KGCB	
O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1)Nc1ccc(F)cc1	408947942	DWFVLZMARGNVOE-RGVLZGJSSA-N	503.442	3.238	10	40	KGCB	
COc1ccc(N2CCN(S(=O)(=O)c3ccc(O[C@@H](C)C(=O)NC4CCCCC4)cc3)CC2)cc1	408612096	YIIYQZOKVDZKFU-FQEVSTJZSA-N	501.649	3.422	10	40	KGCB	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)cc1	1093670	HVMNXHSHIMVPOH-UHFFFAOYSA-N	522.465	3.207	10	40	KGCB	
CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C(=O)OCC)cc2)o1	408877009	RYHMSYUYABSHJK-OEAKJJBVSA-N	551.596	3.430	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCC(=O)Nc3ccc(F)cc3)C2=O)cc1	409361997	FCRNPUWMITTZBK-STZFKDTASA-N	517.469	3.296	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)ccc1OCc1cc(=O)n2nc(CC)sc2n1	97964885	KPCGMDNPKPBOOP-QWFXQQHISA-N	523.600	3.330	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccccc3)CC2)cc1	20060786	IEQSWNQWJSKVQJ-UHFFFAOYSA-N	510.572	3.148	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccccc1F	20206244	KGPSSDJHLSSNQV-JCMDWAABSA-N	516.532	3.065	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(O)c(OC)c3)C2=O)cc1	59484150	WENIAPJNLDDVPA-ZSOIEALJSA-N	508.268	3.071	10	40	KGCB	
COC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	408786906	PHXYHPIUQFIVLA-VGOFMYFVSA-N	523.723	3.329	10	40	KGCB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)Nc1ccccc1F	409380030	GDTRHRRKOPWDDC-WQRHYEAKSA-N	534.456	3.426	10	40	KGCB	
COc1ccc(NS(=O)(=O)c2ccc(N/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)cc1	8424787	CSSAIRFZSMMDLH-JCMHNJIXSA-N	506.540	3.383	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccc(OC)cc4)cc3)C(=O)N=C2S1	41084095	RSONLMARKUIYKO-FBIWUZAXSA-N	514.585	3.164	10	40	KGCB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1	101592622	QCWJBNRDIMBYET-BJWNKAMFSA-N	561.978	3.153	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OS(=O)(=O)c3ccc(C)cc3)C2=O)cc1	408898748	MUXNSPHPJPVFKK-RCCKNPSSSA-N	520.519	3.216	10	40	KGCB	
O=C(COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)Nc1ccc(F)cc1	409363257	KXXHWPAVHZPYKV-BKUYFWCQSA-N	504.430	3.418	10	40	KGCB	
COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	13626311	APKNBAPUWCMAJD-LZYPDUGYSA-N	520.636	3.383	10	40	KGCB	
CCOC(=O)C(=Cc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1)C(=O)OCC	59488828	MVYGZGLNENOHOO-UHFFFAOYSA-N	511.531	3.155	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(Cl)c1OC(=O)c1ccccc1F	101394644	ZQZAWBVRJAEJHY-IHIOJHTCSA-N	536.950	3.328	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OC)C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2	408528526	BMJPLGKVSXHQJC-GZTJUZNOSA-N	516.462	3.318	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1cc(C)cc(C)c1	408887954	VIVNYIYLSMHRNG-UHFFFAOYSA-N	522.364	3.410	10	40	KGCB	
CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(I)c(O)c(OCC)c2)C1=O	409242484	VGPANALEAACYFX-UKTHLTGXSA-N	522.295	3.461	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1cc(C)ccc1C	409267193	MGYKLFAYSFVUBL-UHFFFAOYSA-N	563.348	3.074	10	40	KGCB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)N/C=C1\C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	2195858	AHSLJXMAJMMEQK-XYSGSMRZSA-N	500.433	3.027	10	40	KGCB	
CC1CCN(C(=O)Cn2cc(/C=C3\C(=O)N(C)c4ccc(S(=O)(=O)N5CCOCC5)cc43)c3ccccc32)CC1	8778008	PWCAFSGPRBXKTD-ONUIUJJFSA-N	562.692	3.438	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccc(C)cc1	97964401	IRNZTQSGQVYLDE-LCQIMXFNSA-N	528.612	3.473	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3CCC(C(N)=O)CC3)nc12	100910680	ITFJYPSZAPMLBR-PGMHBOJBSA-N	533.679	3.149	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCCOc1ccc(C)cc1	101394297	FTDZSSWITXNUGR-LCQIMXFNSA-N	528.612	3.473	10	40	KGCB	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I	103851948	SLKAXRTXLBATFJ-UKTHLTGXSA-N	554.337	3.204	10	40	KGCB	
COc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)N1CCOCC1	409195753	KROVKGAVVCCSSW-UDWIEESQSA-N	515.569	3.247	10	40	KGCB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	20150761	KLYGRUJBBGOLEV-JPPUBGEISA-N	527.577	3.042	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1c(C)cccc1C	97964387	VPYHZXAVWLYSKW-VFHVDCSJSA-N	528.612	3.391	10	40	KGCB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl	1816446	VDKUHKZAAOSHCK-FQWPPLDYSA-N	512.031	3.144	10	40	KGCB	
CCOC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC	408693871	ADMXFTOSHKYQSK-OQLLNIDSSA-N	509.353	3.194	10	40	KGCB	
O=C(O)CCCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4F)CC3)nc3ccccn3c2=O)SC1=S	97947258	OCPTVRFRHFGDTO-SILNSSARSA-N	553.641	3.226	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccccc1Cl	101394591	DVBTYADVJSTTSF-MTLBIAMWSA-N	518.960	3.189	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3)C2=O)cc1	408533782	PCYFTIMTRQXGDM-HKWRFOASSA-N	522.539	3.083	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cccc(OCC(=O)Nc4ccccc4OC)c3)C2=O)cc1	409376741	AQUGEPDMOXKROR-RCCKNPSSSA-N	501.495	3.388	10	40	KGCB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	103093472	XHZFVKLKDOVGHP-UHFFFAOYSA-N	538.603	3.106	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc(I)c1O	409175222	XZTCHTWTXXYXIW-XYOKQWHBSA-N	524.336	3.235	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1	105479948	PFUUGGTUIMJUAH-UHFFFAOYSA-N	539.654	3.252	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	409106118	QJBBMUMROIDRRW-QFXGEWDLSA-N	547.662	3.399	10	40	KGCB	
Cc1nn2c(=O)cc(COc3ccc(/C=C4/C(=N)N5N=C(c6ccco6)SC5=NC4=O)cc3)nc2s1	97964368	KLCFNRSBGQCFDF-VOECXEDKSA-N	517.552	3.299	10	40	KGCB	
COc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)C2=O)c1	408531516	GZCZWXFXALDHCF-UDWIEESQSA-N	517.450	3.498	10	40	KGCB	
CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)C2=O)cc1OC	409126954	GJANPYFHCVOPQN-LZYBPNLTSA-N	624.384	3.223	10	40	KGCB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	2148846	ZYIYMZJIFUFNOH-VVOOWDFBSA-N	572.481	3.254	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	105499579	NTFMETIYKCDPGT-RZXXJPOTSA-N	587.452	3.241	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(Br)cc1OCC(=O)OC	103850558	AYFBEUSDGXUDCQ-OVCLIPMQSA-N	521.295	3.205	10	40	KGCB	
COC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	408843789	FWDNRAYBECSELB-LZYBPNLTSA-N	517.332	3.293	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccccc1OC	665431	KZANSCFKXXSWQT-GJFKPFFXSA-N	521.639	3.359	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccccc1OC	409056092	MHTSGUQRKFPWIF-LBKCIFGTSA-N	503.624	3.407	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1O[C@H](C)C(=O)OC	409409175	TYTPRCJGMPUBPN-YDRQLGOLSA-N	536.322	3.092	10	40	KGCB	
Cc1c(Br)ccc(N2C(=O)NC(=O)/C(=C\Nc3cc4nc(O)[nH]c4cc3N(C)C)C2=O)c1C	408529672	HORHDHZOOOPZAE-FMIVXFBMSA-N	513.352	3.293	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OC(=O)c4ccco4)c(Br)c3)C(=O)N=C2S1	97964782	URVOMQSDEUEVQI-MKBIQDCJSA-N	537.373	3.273	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	1341852	VIWBYJCJNIHYHD-MUAVYFROSA-N	556.623	3.296	10	40	KGCB	
CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)CC1	8858043	PBKXHMAXQIJGKP-HKWRFOASSA-N	509.632	3.377	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(Cl)c1OCCOc1ccccc1	101393623	ZVWALILOHURQHM-WTZVULCFSA-N	535.003	3.428	10	40	KGCB	
C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	103101393	ZJLOEXLSSXSXNN-KRWDZBQOSA-N	532.574	3.431	10	40	KGCB	
COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	108449835	YDHKSHWFMKBTTK-OAHLLOKOSA-N	524.478	3.184	10	40	KGCB	biogenic
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4C)c(OC)c3)C2=O)cc1	409255625	IEXYQXBMJQLVQF-STZFKDTASA-N	543.532	3.474	10	40	KGCB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)cc1C	6280325	IKIHNLHPDSJDNE-QPPBQGQZSA-N	550.685	3.190	10	40	KGCB	
CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)CC1	100860894	UYGCZRFLXJVMGM-WRDGEJPTSA-N	542.683	3.163	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)NC2=S)cc1	408755725	MPGWHPZKFINTBV-STZFKDTASA-N	539.547	3.202	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	408908371	BYAWDEVLCUBLNC-OVCLIPMQSA-N	518.389	3.040	10	40	KGCB	
CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Cl	408956496	XNLCSJKEFIGQMW-WLRTZDKTSA-N	507.282	3.330	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc(OC)c(OC)c(OC)c3)c3sc4ncnn4c3O)CC2)cc1	22610019	WTWCMOKMDQHJLG-NRFANRHFSA-N	511.604	3.442	10	40	KGCB	
COc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)N1CCOCC1	409205898	QOGRZXVRMVXIPR-DEDYPNTBSA-N	515.569	3.247	10	40	KGCB	
C/C(NCCc1ccc(S(N)(=O)=O)cc1)=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	20287992	HQVYOLUJSLDTLG-QJOMJCCJSA-N	505.556	3.099	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1cccc(C)c1	20206229	HPIGLSXSJIMDNV-MLDLNWIHSA-N	512.569	3.234	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408735003	ITRDHTDFAAGCAH-UHFFFAOYSA-N	521.236	3.206	10	40	KGCB	
O=C(O)CCCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccccn3c2=O)SC1=S	97947610	VBONZAFZBKVQAP-SILNSSARSA-N	553.641	3.226	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(O)c(OCC)c3)C2=O)cc1	408890903	IGCZHSBNAFNROE-OQLLNIDSSA-N	503.305	3.397	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCCOCCOc1ccccc1	408969511	PCJBQVGRTCJQQD-UHFFFAOYSA-N	535.416	3.237	10	40	KGCB	
Cc1nn(C)cc1CCC(=O)N1CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C(=O)N(C)CC1	643588766	KWJXNWUBGBGMMX-UHFFFAOYSA-N	545.684	3.082	10	40	KGCB	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)cc2)C(C(=O)OC)=C(C)N=3)cc1	677770	WAIBQEVJCOVQIR-ZMIGGIFCSA-N	519.623	3.180	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	103858851	RHAGEIQPFWWXTE-VGOFMYFVSA-N	615.174	3.281	10	40	KGCB	
O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(I)cc(I)c1O	103882147	FEXPGQJRONQLMC-KPKJPENVSA-N	532.075	3.063	10	40	KGCB	
O=C(Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	12570002	LOPRKZXGCBWJQD-UHFFFAOYSA-N	510.955	3.389	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)CC2)cc1	26113146	DMODQYGUWXAOHX-AREMUKBSSA-N	507.612	3.141	10	40	KGCB	
CCOCCCN1C(=O)/C(=C\c2c(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)nc3ccccn3c2=O)SC1=S	70673167	PQQNBBHMEOXZCI-NZJOFHMOSA-N	563.705	3.108	10	40	KGCB	biogenic
Cc1nn(C)cc1NC(=O)CN1CCOCCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C1	643588689	KHLGLPPEUDMFAD-UHFFFAOYSA-N	519.646	3.006	10	40	KGCB	
COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	20150758	KLYGRUJBBGOLEV-MGLAESSXSA-N	527.577	3.042	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	409060670	SNHCCPKCPXZQDV-UHFFFAOYSA-N	509.628	3.244	10	40	KGCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(C(=O)OCCN(C)C)cc3)C2=O)cc1OC	101005376	ADWRSFCRDCWOCQ-STZFKDTASA-N	529.640	3.262	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4OC)C3)CC2)cc1	408591969	MSMPXSGQRQHTQV-GOSISDBHSA-N	508.040	3.107	10	40	KGCB	
CC(C)Oc1c(I)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1I	408923554	FYTBAGAXRWAPMN-UHFFFAOYSA-N	554.122	3.117	10	40	KGCB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C	3241044	CVNGQQQWGYENRL-UHFFFAOYSA-N	545.589	3.058	10	40	KGCB	
CN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3Nc3ccccc3)n(C)c2=O)Sc2ccccc21	2054937	DYHMHDFJIALSAF-MQQISXSPSA-N	511.632	3.378	10	40	KGCB	
Cc1cc(P(=O)(N2CCOCC2)N2CCOCC2)c(C)n1-c1ccc(I)cc1	3193579	NYCXSRSJPANTNP-UHFFFAOYSA-N	515.332	3.182	10	40	KGCB	
O=C1N[C@H](c2cc(Br)cc(Br)c2O)[C@H](C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)N1	97984743	ZNVNQRBHVROZRQ-XHBSWPGZSA-N	539.102	3.416	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1	408904785	OOGNDQFUQCEENT-UHFFFAOYSA-N	518.389	3.074	10	40	KGCB	
COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N/C=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	8430099	NZLAVQCAEGGCAR-HKWRFOASSA-N	506.540	3.383	10	40	KGCB	
CCOc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	100077050	XRGSIVRKBSUKMK-UHFFFAOYSA-N	569.680	3.451	10	40	KGCB	
O=C1NC(=S)S/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	102626044	QMDRHQJDKPHLQF-XSFVSMFZSA-N	512.638	3.049	10	40	KGCB	
O=C(COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1)Nc1ccccc1F	409385320	HNMWYLPZPDQMDK-UNOMPAQXSA-N	504.430	3.418	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	9355056	XUAVMRATEMCPNN-MSMNXAATSA-N	520.655	3.448	10	40	KGCB	
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccc(C(=O)O)c1	223143535	GRBJCZMIMJPBET-DQEYMECFSA-N	505.644	3.492	10	40	KGCB	
CCN1C(=O)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C(C(=O)OC)=C1C	408853731	RCPWQZXUESENQO-WOJGMQOQSA-N	509.378	3.213	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(I)c1OCc1cccc(C)c1	408914377	XSOZBBNNGJOCJW-OVCLIPMQSA-N	522.364	3.444	10	40	KGCB	
Cc1ccc2nc(N3CCN(C)CC3)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1	2351846	AFLICVWTINDYIC-PGMHBOJBSA-N	505.669	3.199	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)c(OC)c3)C(=O)NC2=S)cc1	408764660	VBYFEAJHJIPIIG-NDENLUEZSA-N	569.573	3.211	10	40	KGCB	
CCCOC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OCCC)C2=O)SC1=S	8951762	KBFJYVASJNXGQT-FOCLMDBBSA-N	518.704	3.385	10	40	KGCB	
Cc1ccc2nc(NCCCN3CCOCC3)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1	100763798	FFJCMJJEGGBNQB-UCQKPKSFSA-N	579.704	3.267	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(N)=O)c(OCC)c3)C2=O)cc1OCC	409218172	DEIVBJBYYFRRIK-LICLKQGHSA-N	545.976	3.457	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2049447	HKZSVCHJFYCJLK-VGBYGFDOSA-N	508.644	3.304	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4ccc(OC)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1	20084043	GFMFEQVXBYGJIL-XMMPIXPASA-N	503.607	3.198	10	40	KGCB	
COc1ccccc1OCCCOc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1	20206136	CRDCMNZPAVMBJG-GETDDEKSSA-N	514.585	3.164	10	40	KGCB	
COC[C@@H]1CCCN1c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)N(C)CCc3ccccn3)[C@@H](/C=C/CO2)C1	100035037	ZATZCZSALGDCOT-FPYDZNRBSA-N	575.754	3.291	10	40	KGCB	
C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)C[C@H](C)O1	100861691	ICYMZKCGEWINLO-PQZXLFSKSA-N	536.635	3.438	10	40	KGCB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(N(C)C)cc1)OCO2	100336422	GMYQLFFMMGLANR-FWUCURJTSA-N	598.660	3.498	10	40	KGCB	
COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1I	408852758	IAYASZISTGDZCL-CXUHLZMHSA-N	534.306	3.126	10	40	KGCB	
COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)/C2=C(/C)NCCc2ccc(S(N)(=O)=O)cc2)cc1	20288667	KPBYVEVTMCYFTA-BWAHOGKJSA-N	520.611	3.208	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccc(C)cc1	101393635	RWIKKQZITQJROV-LCQIMXFNSA-N	528.612	3.473	10	40	KGCB	
CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C3CCCC3)C2=O)CC1	9165295	KNGZDANUJIAZOD-CYVLTUHYSA-N	527.672	3.425	10	40	KGCB	
CN(C)c1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)cc1	16740731	LYUDETRYFXGFLM-AKQYKPSTSA-N	510.619	3.391	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OC(=O)c4ccc5c(c4)OCO5)c(OC)c3)C2=O)cc1	408534834	MQCXFMSPLCDSOO-YBFXNURJSA-N	516.462	3.318	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1	409224565	MLFCIUVWMVMGRG-UHFFFAOYSA-N	524.780	3.043	10	40	KGCB	
COc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	409381553	GKYUODKEGKHQBI-UNOMPAQXSA-N	546.492	3.296	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4N=C(S(=O)(=O)CC(C)C)SC4=NC3=O)cc2)cc1	97964836	MYLBHCYBRFPHLA-PLLOTBJKSA-N	546.652	3.410	10	40	KGCB	
COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	100422178	KLYGRUJBBGOLEV-OKUYAMHMSA-N	527.577	3.042	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(I)c1OCC(=O)OC	408912340	FHPKKTQYUNIPLT-VIZOYTHASA-N	568.295	3.047	10	40	KGCB	
COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2784131	XRGOFXQFYPSHQQ-GTWFGUSFSA-N	527.650	3.277	10	40	KGCB	
COc1cccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c1O[C@H](C)C(=O)O	409239949	IRFWJOXRTVJWGE-BTAWCLGRSA-N	505.346	3.141	10	40	KGCB	
CN1CCC(CC(=O)N2CCOc3ccc(N4CCOCC4)cc3Cc3cccc(c3)C(=O)N(C)CC2)CC1	643589023	OWKUDWUQSGNSJX-UHFFFAOYSA-N	534.701	3.139	10	40	KGCB	
O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/Nc1ccc(N2CCOCC2)c(Br)c1	8450519	NMTFTYVPFDGIKY-WYMLVPIESA-N	505.369	3.169	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	70698952	BYYJLNYWJSYSKQ-VXVLLVOOSA-N	531.996	3.265	10	40	KGCB	biogenic
CC[C@H]1CCCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O	97947278	RVOHPGJKAIYRBA-WCAHNUQUSA-N	532.713	3.160	10	40	KGCB	
COc1ccccc1NC(=O)COc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1	409380882	BNFNWKHPNJWXSO-MOSHPQCFSA-N	516.466	3.287	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	103856715	UDXQGCNVIBRHDM-UHFFFAOYSA-N	566.373	3.176	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409060867	YUQPAUSJFXMVBF-GOOXQAOHSA-N	524.042	3.288	10	40	KGCB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2ccccc2OC)cc1	13676428	LZAZAVMEUBYACX-UHFFFAOYSA-N	525.627	3.052	10	40	KGCB	
CS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccccc4)c(Cl)c3)C(=O)N=C2S1	41077766	UFVCWOARCKNYBU-PMOKRTJVSA-N	504.977	3.419	10	40	KGCB	
COc1ccc(N2CCN(C(=O)c3ccc(OC)c(CN(C)S(=O)(=O)c4ccccc4)c3)CC2)cc1	224773128	NDLPSRHSYCCZNZ-UHFFFAOYSA-N	509.628	3.487	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408734836	FTFWFSXRDKNGEA-UHFFFAOYSA-N	537.304	3.371	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)N(CCOC)C(=O)N(c3ccccc3)C2=O)cc(I)c1O	409014077	DWWPOVBQANSJPQ-WJDWOHSUSA-N	536.322	3.421	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4F)CC3)nc3ccccn3c2=O)SC1=S	100928564	MHEUPNUZFGVXGX-SILNSSARSA-N	525.631	3.008	10	40	KGCB	
COc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)cc2OC)c1	101396853	SGQXXXDDXZWQOQ-GXMOOAJBSA-N	542.595	3.323	10	40	KGCB	
Cc1cc(N2C(=O)NC(=O)/C(=C\Nc3cc4nc(O)[nH]c4cc3N3CCOCC3)C2=O)c(C)cc1Br	408532669	QSLCDZOZAFMLHB-SDNWHVSQSA-N	555.389	3.063	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCC(N)=O	409221744	AQXWGUNDRNGZNZ-HYARGMPZSA-N	515.522	3.195	10	40	KGCB	
CCCn1ccc(C(=O)N2CCOc3ccc(N4CCOCC4)cc3Cc3cccc(c3)C(=O)N(C)CC2)n1	643568164	MLLZHNPKCNKTQF-UHFFFAOYSA-N	531.657	3.327	10	40	KGCB	
COc1cccc(OCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2Cl)c1	97964516	DNLNVEZXMNKSMQ-KMFLQCEESA-N	535.003	3.428	10	40	KGCB	
COc1cccc(OCCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2OC)c1	101394515	JIYYMAUAWJAYOU-JLFKZYKSSA-N	544.611	3.173	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)OC)c(I)c3)C(=O)NC2=S)cc1	409382636	WASYZMBQPFOHRN-MHWRWJLKSA-N	550.374	3.237	10	40	KGCB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1	6133977	UVYSMQVAZYXJJC-SQHAQQRYSA-N	545.644	3.013	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	70698944	BYYJLNYWJSYSKQ-WENIATCFSA-N	531.996	3.265	10	40	KGCB	biogenic
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC	408760683	DAYGLFMXVAUHGF-MHWRWJLKSA-N	517.332	3.374	10	40	KGCB	
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(OC)cc2)CC1	20081089	SOBIEXJHSDWVPP-RUZDIDTESA-N	531.617	3.309	10	40	KGCB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1	34762963	AXELITYNHFKNCN-CNSVBDKNSA-N	512.429	3.237	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1	9259359	OZCAUTGVNKFWSC-VGOFMYFVSA-N	506.334	3.201	10	40	KGCB	
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	97947601	YCBADADUNVDFED-XKGHIZKOSA-N	587.654	3.303	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I	408784812	SXWCKUGCDQKJOD-VGOFMYFVSA-N	646.175	3.422	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\Nc3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)C2=O)c(C)c1	408532965	NLJNWXQPDZCUEX-OBGWFSINSA-N	502.575	3.063	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC(N)=O)C2=O)cc1OCC	409225550	PNSAHHOBZFXGBL-GZTJUZNOSA-N	546.374	3.167	10	40	KGCB	
COc1ccccc1NC(=O)COc1ccccc1/C=C1/C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	409377058	FUOCEIZDYMDWFA-UYRXBGFRSA-N	516.466	3.287	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)c(O)c([N+](=O)[O-])c1	408742636	XHFJHSIXJMQSFZ-VZUCSPMQSA-N	511.082	3.492	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@H]1c1ccccc1OC	409056097	MHTSGUQRKFPWIF-QXHVWWCLSA-N	503.624	3.407	10	40	KGCB	
CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)S1	408758921	UUBLCLLKMINMQG-PXNMLYILSA-N	526.346	3.231	10	40	KGCB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1	906441	MLYUIYKSROVSAZ-YZNIXAGQSA-N	572.641	3.477	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4cc(OC)ccc4[nH]c3=O)c3nnnn3Cc3ccccc3)CC2)cc1	6136650	QSXSSIHIJGLCMM-MUUNZHRXSA-N	537.624	3.492	10	40	KGCB	
O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1I	408899596	PKJJRPUEUIFVFP-NTUHNPAUSA-N	571.121	3.184	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(I)c1OC	408947324	BZOOMVVVRRVYCN-AWNIVKPZSA-N	536.278	3.094	10	40	KGCB	
COc1cc(/C=C2/C(=O)N=C(O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)O	13801613	MKVHJGIMXNFEEY-MLPAPPSSSA-N	509.696	3.445	10	40	KGCB	
O=C1C[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1	108451440	QZGBNAQGSSACAS-LBPRGKRZSA-N	543.440	3.294	10	40	KGCB	biogenic
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N[C@@H]1c1ccc(N(C)C)cc1	408730266	GPTSFZOEFFURKH-DLBLZJNESA-N	507.612	3.078	10	40	KGCB	
O=C(COc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br)Nc1ccccc1	409260723	VJNWDPBIGDIISD-UHFFFAOYSA-N	539.205	3.143	10	40	KGCB	
CC1(C)C=C(CN2CCN(C(=O)c3ccco3)CC2)c2cc(F)cc3c2N1C(=O)/C3=C1\SC(=S)NC1=O	1554503150	KPTBZOYYCLZGJH-VZCXRCSSSA-N	538.626	3.258	10	40	KGCB	
COc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2Cl)cc1	101394809	KOMALHXEEMIUAU-MLDLNWIHSA-N	535.003	3.428	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)cc1OCC(=O)O	408857878	NEWWZXQAUFUSQD-VIZOYTHASA-N	503.305	3.204	10	40	KGCB	
O=C1/C(=C/c2c(N3CCN(c4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	100870068	HTZUZIAIABXDHM-KTXUMSRNSA-N	533.679	3.401	10	40	KGCB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NCCc3ccccc3)C2=O)CC1=S)NCCc1ccccc1	109072485	ZUWRIQHHIQUPIX-ROMGYVFFSA-N	594.784	3.159	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(I)c1OCC(=O)OC	409327113	IBVBLSSZLDWZAO-JYRVWZFOSA-N	507.371	3.463	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2304179	XUAVMRATEMCPNN-YPKVGQCMSA-N	520.655	3.448	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCc1ccccc1F	41077824	SFQKQVLBCXPJTC-WTZVULCFSA-N	502.549	3.425	10	40	KGCB	
Cc1cccc(NC(=O)COc2c(Br)cc(Br)cc2C=C2C(=O)NC(=O)NC2=O)c1	409256980	ONJFIRIFMRIWOL-UHFFFAOYSA-N	537.164	3.287	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OCC(=O)OC)cc3Br)C(=O)NC2=S)cc1	409382753	QLZQWEZMSYUDEW-CXUHLZMHSA-N	533.400	3.403	10	40	KGCB	
COc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4O)N[C@@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1	9510756	PICRDHODHPRNLG-XHHBKWMTSA-N	511.534	3.398	10	40	KGCB	
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	112241433	GSOOFEUTAVPRJA-UCQKPKSFSA-N	585.986	3.491	10	40	KGCB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)c(O)cc1O	408722812	NJXKJXRJYBQDQK-VZUCSPMQSA-N	500.701	3.187	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	408908792	DEFAICKHGCTCIK-OVCLIPMQSA-N	583.379	3.103	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(I)c1OC(C)C	409374574	UEFVODIVYROAFS-VGOFMYFVSA-N	510.284	3.342	10	40	KGCB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(N(C)C)cc1	6135417	PNDXGZCHAOKOTJ-YKSBVNFPSA-N	550.685	3.136	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OC)cc3OC)C(=O)NC2=S)c(OC)c1	409099630	RNLLTLGHVIMCOL-NTUHNPAUSA-N	507.362	3.315	10	40	KGCB	
CN(Cc1ccccc1)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCOCC3)cc1CNCC2=O	958317593	BEHFLLKOIBHZBB-UIOOFZCWSA-N	532.685	3.075	10	40	KGCB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	922692	FKHATEUYNSPGAE-QABMSTFYSA-N	572.641	3.477	10	40	KGCB	
Cc1cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	103007270	DLSFAAPOBRODJP-RGHCOQMCSA-N	556.681	3.172	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	103842613	LTTJVBAZCODCAY-VXLYETTFSA-N	533.468	3.247	10	40	KGCB	
COC(=O)C[C@H](c1ccc(OCC(N)=O)c(OC)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12	108448019	GVBKXEJCWMDMMU-MRXNPFEDSA-N	535.505	3.145	10	40	KGCB	biogenic
CN1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C1=O	643568298	WNNAAWUCDISJFK-UHFFFAOYSA-N	571.600	3.323	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2C1	59418404	STZSLHAYFJNKTO-JAIQZWGSSA-N	500.418	3.379	10	40	KGCB	
COc1ccc(O)c([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)c1	9972651	RFMPMXLEPCZBKD-XHOYROJHSA-N	517.376	3.483	10	40	KGCB	
O=C(O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I	408848821	WBIOMKZWRXCUDR-LFYBBSHMSA-N	589.111	3.323	10	40	KGCB	
NC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br	409222534	DWASDUYUSMKAAE-LFYBBSHMSA-N	557.582	3.396	10	40	KGCB	
CN(C)c1ccc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)cc1	16740732	LYUDETRYFXGFLM-ODVSPCCXSA-N	510.619	3.391	10	40	KGCB	
O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(Br)c1	100573134	SVNXHNQLUMPOIG-UHFFFAOYSA-N	540.189	3.403	10	40	KGCB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1O)CC2=O)N1CCOCC1	253398842	HQXHWKZZXKXLML-YENFZODQSA-N	519.642	3.057	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3/C(=O)NC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)c2)cc1	408937726	OGMOLBAMDDZSSN-BKUYFWCQSA-N	507.480	3.337	10	40	KGCB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OC	409095094	HEBCWSBCFBPBCB-LBKCIFGTSA-N	504.656	3.178	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(F)cc1	16688526	ARHZRSNKEPCSCI-UHFFFAOYSA-N	510.259	3.157	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3cc(OC)ccc3OC)S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	409168362	QTJVHACEIKIXBP-UHFFFAOYSA-N	585.679	3.274	10	40	KGCB	
COCCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1	6077027	MYZORMJDAXTEOK-QHCPKHFHSA-N	538.674	3.164	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4cc(OC)ccc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1	20083818	OTVYACHJMVAAMR-XMMPIXPASA-N	503.607	3.198	10	40	KGCB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1OCC(=O)O	408985103	VGNIQCPXVWWLNG-ACAGNQJTSA-N	570.723	3.391	10	40	KGCB	
COC(=O)c1ccccc1-n1c(C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c1C	409249280	SWVRRDTUZGKUNX-KGENOOAVSA-N	502.527	3.421	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)cc1	19940988	XCUMOWSHSDKMQI-YIXXDRMTSA-N	529.645	3.231	10	40	KGCB	
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2	37858290	WMFFHUYJLJSDEU-XGICHPGQSA-N	513.085	3.244	10	40	KGCB	in-vivo
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97972043	GMZMNRVAORNBAI-CYBMUJFWSA-N	538.461	3.420	10	40	KGCB	biogenic
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4[N+](=O)[O-])c(OC)c3)C(=O)N=C2S1	103593872	CIIOVTJIGWKPHC-CPWDNUMFSA-N	529.556	3.194	10	40	KGCB	
CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC	103849909	BXNHJWRWQAVUAB-OVCLIPMQSA-N	521.295	3.205	10	40	KGCB	
Cc1ccc(NC(=O)COc2c(Br)cc(C=C3C(=O)NC(=S)NC3=O)cc2Br)cc1	409226871	WHTLURQIHZKZKC-UHFFFAOYSA-N	553.232	3.452	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)CC(C)C)cc2)cc1	101395949	PVELMMZUZYBJSN-PLLOTBJKSA-N	546.652	3.410	10	40	KGCB	
COc1ccc(NC(=O)COc2cccc(/C=C3\C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2)cc1	409384608	DIKVIUXYKVDJBS-HZHRSRAPSA-N	501.495	3.388	10	40	KGCB	
COc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	409400965	WONZQJZUMJRLGS-GHXNOFRVSA-N	546.102	3.366	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccc(C)cc1C	97964395	PIMUNJXIUUPBMD-VFHVDCSJSA-N	528.612	3.391	10	40	KGCB	
CCOc1cccc(N2C(=O)/C(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)C(=O)NC2=S)c1	408741437	PTTIPJVQBAZIMB-AWNIVKPZSA-N	539.307	3.135	10	40	KGCB	
COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	408847681	RBFRYVLCPRRLLB-MRUVXERFSA-N	565.442	3.372	10	40	KGCB	
CN(Cc1ccccc1)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCOCC3)cc1CNCC2=O	100034959	BEHFLLKOIBHZBB-VTKOISHASA-N	532.685	3.075	10	40	KGCB	
Cc1ccc(NC(=O)COc2c(Br)cc(C=C3C(=O)NC(=O)NC3=O)cc2Br)cc1	409220160	UZDMTZOOILDIDX-UHFFFAOYSA-N	537.164	3.287	10	40	KGCB	
CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(I)c(O)c(OC)c2)C1=O	409242789	OZCXKHBDJJCERS-XYOKQWHBSA-N	508.268	3.071	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1C	409264117	JZJVMVHGKCOOBR-UHFFFAOYSA-N	579.416	3.239	10	40	KGCB	
CC[C@@H]([C@@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CCOC5)cc4)CC3)cc2)c1=O	96125886	ATSMHEZGOSROLG-LOYIFYEOSA-N	507.635	3.108	10	40	KGCB	
CNc1c(I)cc(/C=C2/SC(=S)NC2=O)cc1I	408741645	MVVLAANDUCZIMM-XBXARRHUSA-N	502.140	3.426	10	40	KGCB	
CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1	29747704	UBTJAQGBXRHVNI-UNOMPAQXSA-N	555.975	3.426	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)ccc1OCc1cc(=O)n2nc(C)sc2n1	97964684	CNCWQQDKQKWUCX-YPRURGTBSA-N	523.600	3.322	10	40	KGCB	
Cc1cc(C(=O)COC(=O)CCc2nc(=O)c3ccccc3n2C)c(C)n1-c1ccc2c(c1)OCCO2	3409115	HLYLEAQKPSSLQD-UHFFFAOYSA-N	501.539	3.471	10	40	KGCB	
CCOC(=O)c1oc2c(CN3CCN(C)CC3)c(O)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCCO2	20170624	NBKFPCFVEQMJRK-UHFFFAOYSA-N	508.571	3.423	10	40	KGCB	biogenic
N=C1/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12	102463889	JCLQNPIWIAEVOA-ZQCYNNBZSA-N	534.554	3.042	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	409172331	CNVDBSJLZWVCGV-FGGAIWKESA-N	513.566	3.466	10	40	KGCB	
COc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1[N+](=O)[O-]	6142800	NOOGNXVJWVNPTJ-KRWDZBQOSA-N	520.438	3.276	10	40	KGCB	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	158620326	AKBQIUPJJGKPLY-NFAUKTGVSA-N	858.714	3.301	10	40	KGCB	biogenic,in-vitro
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(I)c1OCC(N)=O	409217527	CWTKGVROAPPRMU-NYYWCZLTSA-N	590.157	3.137	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)c(N3CCC(C(N)=O)CC3)nc12	97971105	HBWQOTQAGDWCMV-DEDYPNTBSA-N	537.642	3.245	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCC(=O)O	103858820	OUGGFJGYUSISHA-AWNIVKPZSA-N	554.147	3.350	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I	164399813	USLFDVWWOIHDBE-IZZDOVSWSA-N	666.206	3.418	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1Cl	409268428	TUFYCPXNBHTWEY-UHFFFAOYSA-N	524.780	3.043	10	40	KGCB	
Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	409387742	QAVHIOBMIWOUPY-OYKKKHCWSA-N	550.662	3.363	10	40	KGCB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)cc1	6076903	MVCFCEGJLMUNQP-HSZRJFAPSA-N	538.674	3.449	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)NCCc4ccccc4)c(OC)c3)C2=O)cc1	8443647	FVVYVOARPGFSBB-KQWNVCNZSA-N	529.549	3.108	10	40	KGCB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N3CCOCC3)cc2)cc1	100336648	ZJMVLRVUECZNEG-GMCHKSTQSA-N	598.704	3.342	10	40	KGCB	
COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccco1)C2=O	105973439	OPFBKANLQKPPOB-LIKDZFNVSA-N	520.636	3.383	10	40	KGCB	
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCCC2)cc1)c1ccc(I)cc1	113625039	MVWLXKMMFLMEQG-UHFFFAOYSA-N	527.428	3.364	10	40	KGCB	
COC(=O)C[C@@H](c1cccc(OCC(N)=O)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12	96221763	CVEYXNJSNZBBCS-KRWDZBQOSA-N	505.479	3.136	10	40	KGCB	biogenic
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)OC	103850392	HLFGUBUFNAKEIC-OVCLIPMQSA-N	521.295	3.205	10	40	KGCB	
CSCC[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)N(C(C)=O)c3ccc(Br)cc32)SC1=S	2414108	PVBRKJNHKVQOAC-HUTFPVNGSA-N	515.432	3.120	10	40	KGCB	
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1	9096660	NMMYPWZGFKCGPS-HHHXNRCGSA-N	512.610	3.042	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(NC[C@@H](O)c3ccccc3)nc12	101218076	YOUXGOMTDAMLBE-ZJYZBMPFSA-N	524.624	3.214	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1Cc1ccccc1F	408884172	SZCIDOMRECUZCV-UHFFFAOYSA-N	510.328	3.334	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409060870	YUQPAUSJFXMVBF-KZVLXBEFSA-N	524.042	3.288	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1	409399612	KQECVIUFHQJEOB-ATVHPVEESA-N	609.271	3.309	10	40	KGCB	
Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)c(=O)n2c1	97957602	AJPHMVLLRMMZHL-LTGZKZEYSA-N	549.678	3.396	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1cccc(C)c1	408807050	JYWDDSCIKUMIJN-UHFFFAOYSA-N	506.296	3.327	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)OC	1213085	PWLMOLHSCMCYRQ-SXGWCWSVSA-N	517.332	3.374	10	40	KGCB	
Cc1ccc(CN2C(=O)/C(=C/c3c(N4CCC(C(N)=O)CC4)nc4ccccn4c3=O)SC2=S)cc1	2363510	DRTBCYKMGGEMTC-ZHZULCJRSA-N	519.652	3.106	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NCCOCCO)nc12	9272234	JLFGXAFDRIRYRQ-SWEXZPIWSA-N	510.641	3.386	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccccc1Cl	97964388	VWSMDEULLVSYCA-YUCAUXNYSA-N	535.003	3.428	10	40	KGCB	
Cc1cc(/C=C2/C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	101377564	OCQWUPHYXFHKSC-YZSQISJMSA-N	607.689	3.377	10	40	KGCB	
CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	254483817	ONVSTDZDVBWLFL-VQPRBWMUSA-N	620.485	3.278	10	40	KGCB	
CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)CC)C2=O)CC1	1446994	RFSVRMVGHCQFRK-VVZNPABPSA-N	515.661	3.281	10	40	KGCB	
COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)c1	9183458	BYYRYVBXDBDHBG-XKZIYDEJSA-N	511.490	3.166	10	40	KGCB	
O=C(COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O)Nc1ccc(F)cc1	408956465	XCQJIEDTHRBPLK-YBFXNURJSA-N	503.442	3.238	10	40	KGCB	
COc1ccc2c(c1)N(C)/C(=c1/s/c(=C3\C(=O)N(c4ccccc4)N=C3Nc3ccccc3)n(C)c1=O)S2	100500417	DOXGKCHPQSVIJS-YNQDYZLWSA-N	541.658	3.386	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccc(C)cc1	408882782	NYXBNFUKYIOESW-UHFFFAOYSA-N	522.364	3.492	10	40	KGCB	
CCOC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC	408911692	CFQQZMRHOJYNKI-VIZOYTHASA-N	521.295	3.205	10	40	KGCB	
Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)SC2=S)c(Cl)c1	409149359	CUIRKWJBAZEQHV-DEDYPNTBSA-N	532.043	3.432	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)C3)CC2)cc1	409387650	AUWTVFNOXOKRKK-SFHVURJKSA-N	508.040	3.107	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	100762424	KLWRQDAZPXZKKZ-XLNRJJMWSA-N	551.694	3.186	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1	408915833	ZVPSTYPLRCIGRJ-VGOFMYFVSA-N	506.334	3.201	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6135976	QOVSZKDJAOQOLZ-HSZRJFAPSA-N	532.626	3.183	10	40	KGCB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2ccc(F)cc2)cc1OC	100085492	KVSUOGRQPJHCIT-UHFFFAOYSA-N	543.617	3.191	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OC(=O)c1ccccc1F	97964739	DICBQQSSYGBKKB-NJEQYTMISA-N	530.559	3.455	10	40	KGCB	
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C	408530473	LYEHPOVBQDICIV-JXAWBTAJSA-N	572.407	3.037	10	40	KGCB	
COc1cc(S(=O)(=O)N2CCCCC2)ccc1N/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O	408533879	PLNSFCOETSWNRJ-JQIJEIRASA-N	518.979	3.102	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2	16020221	KVUTYLUNMAELQE-ZIIYKKPRSA-N	517.969	3.223	10	40	KGCB	
O=C1[C@@H]2[C@@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccc(F)cc1	101317843	AIDJWWQNVDPMAL-JYYLQKJRSA-N	521.932	3.054	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	409367766	FUUXYICFXBCMCY-FJWZAKCXSA-N	506.584	3.081	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3ccccc3OS(=O)(=O)c3cccc([N+](=O)[O-])c3)C(=O)NC2=S)cc1	408756047	QQZQJCYDYSZYQS-MOSHPQCFSA-N	539.547	3.202	10	40	KGCB	
O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I	408786865	ORZNGKKQXCKPQN-NTUHNPAUSA-N	526.670	3.074	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(I)o3)C2=O)cc1	408953944	QTZGCBIIQMUZCO-IZZDOVSWSA-N	517.073	3.322	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC	408985155	VWXQZNRJSXUCHY-YVLHZVERSA-N	578.359	3.471	10	40	KGCB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409094630	FCOHRPZRTICLER-HPFVHPJRSA-N	609.152	3.417	10	40	KGCB	
Cc1cccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(I)c3)C(=O)NC2=S)c1	408785726	BHWUXVVKBIJXBZ-AWNIVKPZSA-N	648.216	3.499	10	40	KGCB	
CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I	408856512	KCMHOLUMTQKDAA-NTUHNPAUSA-N	506.252	3.085	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)c(C)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409061063	UQTWJCZPGWLONK-KEQCBNTKSA-N	531.634	3.436	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(N)=O)c(OCC)c3)C2=O)cc1OCC	409226685	RAKBVULUSVMHCF-LICLKQGHSA-N	637.427	3.408	10	40	KGCB	
COc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1	10113336	NHSKEVCRIJCWHA-UHFFFAOYSA-N	509.628	3.352	10	40	KGCB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(N4CCOCC4)cc3)Oc3ccccc32)cc1	10113420	OPVFZGQFRXOMGF-SANMLTNESA-N	507.612	3.104	10	40	KGCB	
CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\NN1C(=O)c2cccc3c(N(C)CCO)ccc(c23)C1=O	100927583	FVCSJIUSRULCPL-STZFKDTASA-N	503.946	3.329	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	408947205	ZVNLFCYTZVFANV-DEDYPNTBSA-N	537.506	3.346	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	409057269	VIHFTCHDWJQJJM-OCEWKHMESA-N	533.650	3.416	10	40	KGCB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)SC1=S)Nc1ccc([N+](=O)[O-])cc1O	150444579	URINANFQTVKPGP-FMQUCBEESA-N	678.708	3.204	10	40	KGCB	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(N4CCOCC4)cc3)c2=O)=N1	409060684	STPCTYCYCBPGRJ-XKGHIZKOSA-N	547.677	3.424	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)cc2)cc1	101396462	SSXCJZUOPRPROY-BIWIXZEJSA-N	532.625	3.163	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC	103849955	KGZAHQQAVXKYRE-OVCLIPMQSA-N	568.295	3.047	10	40	KGCB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3/C(=O)N(Cc4ccco4)C(C)=C3C(=O)OC)o2)cc1	409013585	MVQORQVROZCIBP-OEAKJJBVSA-N	561.547	3.177	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)C(=O)NC2=S)c(OC)c1	409100176	VHACPFNTMOVQPR-QPEQYQDCSA-N	507.362	3.315	10	40	KGCB	
O=C(COc1c(Br)cc(Br)cc1C=C1C(=O)NC(=S)NC1=O)Nc1ccccc1	409260820	WZUXAYSQZGZBCM-UHFFFAOYSA-N	539.205	3.143	10	40	KGCB	
COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1	409014470	PLUDYIVZKPOAMZ-XMHVBLFMSA-N	521.570	3.003	10	40	KGCB	
CCOC(=O)[C@H](C)Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	409401529	YYQYKGVINZLWOM-RERGGYADSA-N	506.296	3.083	10	40	KGCB	
COC(=O)[C@@H](CCSC)NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21	1616044622	ITIXBZNFZAHRFV-NLFFAJNJSA-N	506.628	3.199	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)C2=O)cc1	100215908	DDVPQXISKZWMAO-AWNIVKPZSA-N	554.147	3.350	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)Nc4cccc(OC)c4)cc3)CC2)cc1	408600310	AAWWYIWLZHPFPC-UHFFFAOYSA-N	511.600	3.232	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1	409066501	OWQAKSYTQZDCKH-XDHOZWIPSA-N	528.926	3.488	10	40	KGCB	
COc1ccc2c(c1)[C@@]1(C(=O)N2C)N(C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	67189431	APKNBAPUWCMAJD-XZZVZQAVSA-N	520.636	3.383	10	40	KGCB	
COc1ccc([C@H]2CC(=O)Oc3c(O)c(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCC(N)=O	96114067	MKWRJFYYNMQBKW-OAHLLOKOSA-N	503.463	3.185	10	40	KGCB	biogenic
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	97947602	YCBADADUNVDFED-NTWBUQQASA-N	587.654	3.303	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccccc4C)c(OC)c3)C(=O)N=C2S1	97964769	DKITUMVECNYRMA-IHVOSJJMSA-N	528.612	3.473	10	40	KGCB	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1	100863844	GOVSBRVOQIWMOH-SILNSSARSA-N	535.651	3.374	10	40	KGCB	
CCN(CCc1c(/C=C2\C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)[nH]c2ccccc12)C(C)=O	101377887	CZMCKUNNOZBYDI-OQKWZONESA-N	532.597	3.301	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	101579317	PYKNGBHGOMPMHU-YJADQXIJSA-N	543.592	3.474	10	40	KGCB	
COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Br	103858467	FNKXXDSOORDUFT-RIYZIHGNSA-N	538.148	3.430	10	40	KGCB	
CCOC(=O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3cccs3)C[C@@H]2C(=O)O)SC1=S	256055354	CVPMUAPDSOLFIK-JJLAUHSJSA-N	515.638	3.487	10	40	KGCB	
Nc1c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc2c1C(=O)c1ccccc1C2=O	103077535	SHWXTKJEIASWKF-UHFFFAOYSA-N	547.589	3.014	10	40	KGCB	
CCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2ccc(I)cc2)c1	409067298	XJKQGXYWAZVMNJ-UHFFFAOYSA-N	519.339	3.466	10	40	KGCB	
COC(=O)COc1cc(Br)c(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OC	409079742	MCVPLUZOFPMMDK-VQZCYCSMSA-N	502.408	3.390	10	40	KGCB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)C2=O)cc1	409335270	KRXOMPOCNLTKLE-QPEQYQDCSA-N	507.240	3.134	10	40	KGCB	
COc1cc(S(=O)(=O)N2CCCCC2)ccc1N/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O	408534709	WMLHFJUQGYIPQX-XDJHFCHBSA-N	512.588	3.065	10	40	KGCB	
Cc1ccc2nc(N3CCN(CCO)CC3)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1	1481354	KOIQUHIEEPCOIS-OSEFQUDUSA-N	535.695	3.080	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(N3C[C@H](C)O[C@@H](C)C3)nc12	100761525	ZPZQEPFREMUJIB-QCHSQVKSSA-N	530.672	3.463	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	6354135	LYXVPAJXBZBPLQ-KEWOFRHOSA-N	516.417	3.220	10	40	KGCB	
COC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br	408950435	KFGWYVOEPMAUHV-UUILKARUSA-N	537.706	3.049	10	40	KGCB	
CN1CCN(C(=O)CN2CCc3ccccc3C2)CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C1=O	643568348	ZPTMIPMCQYEOEW-UHFFFAOYSA-N	568.718	3.465	10	40	KGCB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	20150829	KEARZKQZRIIMQC-QSGNWFJVSA-N	509.628	3.070	10	40	KGCB	
Cc1ccc(Cn2c(=O)/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C\C(=O)C(C)(C)C)cc1	96400476	FRXRLUUZWCXWAG-SEMXEMOMSA-N	521.639	3.236	10	40	KGCB	
COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(OC)c4O)N[C@@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1	100122686	ZVRUMTQJJQRPJD-DNHJLFCISA-N	541.560	3.407	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)C2=O)cc1	409378271	OIMRCWLCPCCTOI-HAHDFKILSA-N	529.505	3.166	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	6135849	BRBQYWLVKRDHOC-DEOSSOPVSA-N	564.668	3.456	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	59418532	VIHJJUOVIXAXJH-ZDQFFALBSA-N	521.639	3.272	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1cccc(OC)c1	708767	FAKJPWSTZLZTRL-LWUPDDLQSA-N	521.639	3.359	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(N)=O)c(Br)c3)C2=O)cc1C	409219921	WPWSFZUXCFESOX-MKMNVTDBSA-N	551.191	3.359	10	40	KGCB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OCC(=O)O	409400906	VAGOXNYRFBHUKR-GHXNOFRVSA-N	526.137	3.145	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	408788826	IDXWQQRUZMGKND-CXUHLZMHSA-N	564.332	3.217	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1Cl	409268481	UIGKUJAJHAPVIA-UHFFFAOYSA-N	522.739	3.268	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc(I)c1OC	409016730	HKFFXRQIQQZYMN-AWNIVKPZSA-N	512.300	3.279	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	409055146	KCOHSYLTDLITGS-CSJROMOCSA-N	563.676	3.042	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(Br)cc1OCC(=O)OC	103852818	IUWLPCZVAPPPHJ-MDWZMJQESA-N	537.363	3.370	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1	408962799	VEHJTMQMPQCAKE-UHFFFAOYSA-N	519.373	3.334	10	40	KGCB	
COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)c1	922679	CLSJPRGGHBXWLU-JOMNFKBKSA-N	584.677	3.346	10	40	KGCB	
COc1ccc([C@@H]2CC(=O)Oc3c(O)c(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCC(N)=O	96114066	MKWRJFYYNMQBKW-HNNXBMFYSA-N	503.463	3.185	10	40	KGCB	biogenic
O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)NCCN1CCN(C(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)CC1	150447713	MSJNTDAUTAJGLM-DPIBHUQISA-N	673.864	3.406	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccccc1F	408886680	IEXNPLWZGJXDQK-UHFFFAOYSA-N	510.259	3.157	10	40	KGCB	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(N4CCOCC4)cc3)c2=O)=N1	409060683	STPCTYCYCBPGRJ-NTWBUQQASA-N	547.677	3.424	10	40	KGCB	
CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2ccccc21	8777599	JKHDTJDWRADSGL-JLPGSUDCSA-N	536.654	3.048	10	40	KGCB	
COc1c(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(CCN(C)C(=O)c2ccccc2)cc2c1OCO2	70672063	UHESMZMGZKOXNL-JWGURIENSA-N	527.533	3.405	10	40	KGCB	biogenic
Cc1ccc(Cn2c(=O)/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C/C(=O)C(C)(C)C)cc1	97993984	FRXRLUUZWCXWAG-CURCUNLRSA-N	521.639	3.236	10	40	KGCB	
O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(I)c(O)c([N+](=O)[O-])c1	408739997	CHDVUKZCSLKQGZ-NYYWCZLTSA-N	574.150	3.499	10	40	KGCB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(OC)c([N+](=O)[O-])c3)C2=O)cc1	408985218	KAAVVJCHZSSPSV-ZSOIEALJSA-N	521.267	3.437	10	40	KGCB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1	693780	FMWVABSHXWRTLS-NTEUORMPSA-N	541.221	3.473	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCCOc1ccccc1	41077787	CWZZBYUABZJQJZ-YHBINRDGSA-N	514.585	3.164	10	40	KGCB	
O=C(O[C@@H]1[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC[C@@H]2O[C@H](Oc2cc(O)c(C(=O)CCc3ccccc3)c(O)c2)[C@H]1O)c1cc(O)c(O)c(O)c1	169636376	XQVKQEFQGYTUAR-KQIWRIQHSA-N	874.713	3.017	10	40	KGCB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408919940	FNUPFWMGPUXLHV-ZPVURNRZSA-N	593.702	3.205	10	40	KGCB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1	409399461	IUBNECPFGXRMSH-ODLFYWEKSA-N	506.446	3.221	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1O[C@@H](C)C(=O)O	409409187	UEDBASUUXDYEIQ-ZENNRRHLSA-N	522.295	3.003	10	40	KGCB	
O=C(COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccc(F)cc1	409366202	YUTBOVWUYDOWPM-MOSHPQCFSA-N	504.430	3.418	10	40	KGCB	
COc1cccc([C@H]2N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1O	8867934	NKDHDPSFJYFXGY-HZTMJRFTSA-N	511.534	3.398	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OC(=O)c4ccc(C)cc4)c(OC)c3)C(=O)N=C2S1	41084016	IYBSHNROOXYOBE-MLDLNWIHSA-N	512.569	3.234	10	40	KGCB	
CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4[N+](=O)[O-])c(Cl)c3)C(=N)N21	101394911	AUIFZUYYVAGVQW-JNANOZLHSA-N	519.948	3.448	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(C)c(C)c1	408803516	PXNXQQYLBMWRBV-UHFFFAOYSA-N	506.296	3.245	10	40	KGCB	
CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(I)c3O)C2=O)c1	408857895	PLNYTQZXDOCHRB-RIYZIHGNSA-N	567.292	3.369	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4OC)c(OC)c3)C2=O)cc1	409383047	TXXXQCOLTICKQV-ZHZULCJRSA-N	559.531	3.174	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	105499796	ISHIRFLFBMQLCR-WLJFKGHSSA-N	619.481	3.183	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4cc(OC)ccc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1	20083821	OTVYACHJMVAAMR-DEOSSOPVSA-N	503.607	3.198	10	40	KGCB	
CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OC)=C(C)N=3)cc1	33924382	WAIBQEVJCOVQIR-QKSFETHESA-N	519.623	3.180	10	40	KGCB	
O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1CNCC2=O)NCc1cccc(F)c1	67878890	JSESETQDAURPSR-ZEQRLZLVSA-N	538.664	3.096	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100336404	YAXNYXZVJDILGI-NGQVCNFZSA-N	570.650	3.338	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	408918064	FRBCYNYCWQSYRD-CXUHLZMHSA-N	532.416	3.430	10	40	KGCB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)c(OC)c1	6076904	MKHSIUILMPUQGI-XMMPIXPASA-N	568.700	3.458	10	40	KGCB	
COc1ccc(N2CCN(CCNC(=O)CCc3nnc4n(Cc5ccc(F)cc5)c(=O)c5ccccc5n34)CC2)cc1	97986902	AUFAOBWSRFCWGD-UHFFFAOYSA-N	583.668	3.111	10	40	KGCB	
COC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4OC)C3=O)c2C)cc1	409221135	LJAVEMITWXSPIH-HYARGMPZSA-N	502.527	3.421	10	40	KGCB	
COc1ccc(N2CCN(C(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)CC2)c([N+](=O)[O-])c1	8832699	LPKLKYSZGKXINY-UHFFFAOYSA-N	502.446	3.005	10	40	KGCB	
CCOCCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)O[C@H](C)C3)nc3ccc(C)cn3c2=O)SC1=S	8834845	RMKRIMGGNARMGN-XYDYMBQBSA-N	502.662	3.244	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	100336504	XXYBJVCYQNURQG-AYWVHJORSA-N	570.650	3.291	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	409059836	OOFVHYBELIYCJH-ZDGAQAAHSA-N	517.607	3.127	10	40	KGCB	
COc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)cc2)c1	20207397	RKAZNHQDOZZXMM-QAPXJYDZSA-N	512.569	3.314	10	40	KGCB	
CC(C)N1CC[C@H](CNCc2cc(I)cc(I)c2O)C1	48277677	TXDBJGFDQCZZEZ-LLVKDONJSA-N	500.162	3.421	10	40	KGCB	
O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)SC1=S	101434833	HDNQBCYVSXCYCC-SLVCOGOPSA-N	565.632	3.333	10	40	KGCB	
COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1OC	224485976	OVLNRXFWQZHCIL-MOHJPFBDSA-N	504.587	3.136	10	40	KGCB	
Cc1cccc(N2C(=O)NC(=O)/C(=C\Nc3cc4nc(O)[nH]c4cc3N3CCN(c4ccccc4)CC3)C2=O)c1	408526288	ARGWIDUYRLTVMN-HEHNFIMWSA-N	537.580	3.482	10	40	KGCB	
O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C\c1cn(CC(=O)N2CCCC2)c2ccc(Br)cc12	409205329	PRDKKQMWIYCKMZ-ODLFYWEKSA-N	513.392	3.431	10	40	KGCB	
COC(=O)C[C@@H](c1ccc(C(=O)O)cc1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	96114091	NNBSREFUYWJURU-AWEZNQCLSA-N	508.435	3.381	10	40	KGCB	biogenic
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	158620480	AKBQIUPJJGKPLY-AMAPWSFVSA-N	858.714	3.301	10	40	KGCB	biogenic,in-vitro
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3O)C2=O)cc1	409045700	HFXDQBUPRPFTQM-NTUHNPAUSA-N	524.121	3.370	10	40	KGCB	
COCCCN1C(=O)/C(=C/c2c(NC[C@@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S	13811521	DUDGQGDBRPMKJF-HZQOKBKYSA-N	510.641	3.386	10	40	KGCB	
CCn1c(=O)n(CC)c2cc(N/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c(Br)cc21	408526517	CIDPDHWEPJHASI-QINSGFPZSA-N	528.363	3.193	10	40	KGCB	
Cn1c(=O)n(C)c2cc(N3CCCC3)c(N/C=C3\C(=O)NC(=O)N(c4cccc5ccccc45)C3=O)cc21	408530161	IUCOKYKHPFLPEK-KNTRCKAVSA-N	510.554	3.209	10	40	KGCB	
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(I)c(O)c([N+](=O)[O-])c1	408744033	YGYXTUJKBSWJMZ-NYYWCZLTSA-N	558.082	3.334	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4cc(OC)c(OC)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)cc1	20084174	YELIXTBJGSXJDG-RUZDIDTESA-N	533.633	3.207	10	40	KGCB	
CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)C(=O)NC2=S)cc1	59303037	NJSBNESNORRSCD-LFIBNONCSA-N	506.378	3.109	10	40	KGCB	
CCc1ccc2c(c1)[C@@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	101317132	JAPCGIDKDUYKKT-KMGQHQDOSA-N	531.996	3.477	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1	409226142	TULMTCONLGGIRC-UHFFFAOYSA-N	585.807	3.275	10	40	KGCB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n21	409010690	DGUUCMIOYJNUPO-INZJWMLVSA-N	565.692	3.288	10	40	KGCB	
CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408919939	FNUPFWMGPUXLHV-FBRKSOCZSA-N	593.702	3.205	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC(=O)O	408854992	CGELWSRIOZVFFK-VIZOYTHASA-N	550.305	3.046	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1	409262515	FPEAOJCGAQNAOH-UHFFFAOYSA-N	585.807	3.193	10	40	KGCB	
O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	12566482	LKUPCDMJNWHEMG-UHFFFAOYSA-N	511.939	3.461	10	40	KGCB	
CCCCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)N(c2ccc(S(=O)(=O)O)cc2Cl)N=C1C	100500472	QGPNUIGRLOEYEL-AERNQAQFSA-N	621.162	3.500	10	40	KGCB	
COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=S)N(c2cccc(Br)c2)C1=O	409232659	AZTCBVWRJSFCLN-WOJGMQOQSA-N	502.390	3.126	10	40	KGCB	
CCCN1CC[C@H](CNCc2cc(I)cc(I)c2O)C1	48311421	XEZFUGYRFMKRIB-LLVKDONJSA-N	500.162	3.423	10	40	KGCB	
Cc1cc(NC(=O)CCCN2C(=O)/C(=C3\SC(=S)N(CCCC(=O)Nc4cc(C)on4)C3=O)SC2=S)no1	101002481	QKFFDNXVZMDBCQ-ISLYRVAYSA-N	594.722	3.349	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2\C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)cc1OC	97960537	CUXRUFOQACICLM-ACAGNQJTSA-N	580.287	3.087	10	40	KGCB	
COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)CC2)cc1	100762364	DMQSWWRMOXRNEN-BAVLMPOVSA-N	563.705	3.410	10	40	KGCB	
CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O	9003977	LKSHAEMPVVAXLP-OKSBFYSISA-N	520.702	3.018	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	70698958	BYYJLNYWJSYSKQ-ZFASCNIYSA-N	531.996	3.265	10	40	KGCB	biogenic
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccc(OC)cc3)CC2)CC1	408561804	VJEVZVAEBYFJLW-UHFFFAOYSA-N	522.067	3.497	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(CCCOC)C2=O)cc(Br)c1OCC(=O)N1CCOCC1	409232130	ODQOMRKMZXSTQY-AQTBWJFISA-N	559.504	3.323	10	40	KGCB	
Cc1c(NC(=O)CN2CCOCCOc3ccc(N4CCOCC4)cc3Cc3cccc(c3)C2)cnn1C	643588944	NOHWDYUFGJTMRL-UHFFFAOYSA-N	519.646	3.006	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3cc(I)c(OC)c(OC)c3)C(=O)NC2=S)cc1	408765130	WRAMYUVXVAIJDN-ZSOIEALJSA-N	524.336	3.148	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OC)cc3OCC(=O)Nc3cccc(C)c3)C2=O)cc1	409046643	KVFCMWDCBZDXFP-OEAKJJBVSA-N	543.532	3.474	10	40	KGCB	
C[C@@H](N1C(=O)NC(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O)C12CC3CC(CC(C3)C1)C2	16576068	LYAQISGPYYECML-DKGCUOAVSA-N	508.575	3.498	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@H]1c1cccc(OC)c1	409055083	CGZDGBKBCGMCNW-ZMIGGIFCSA-N	503.624	3.407	10	40	KGCB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409376543	ZCERWFFXUMUMLU-GZTJUZNOSA-N	609.296	3.281	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OC(=O)c4cccc(C)c4)c(OC)c3)C(=O)N=C2S1	41084011	NKNKKVZBERLMLV-MLDLNWIHSA-N	512.569	3.234	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1	409064059	BJUOCINWDJZZOL-UHFFFAOYSA-N	592.820	3.025	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1	409073483	NNCXYQSSUGDAQJ-UHFFFAOYSA-N	545.820	3.183	10	40	KGCB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OCC(=O)Nc3ccccc3F)C2=O)o1	409398341	DAFLLWNILFTNRX-MTJSOVHGSA-N	536.516	3.382	10	40	KGCB	
COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	408755448	NTKQRSNAMLUPSI-PXNMLYILSA-N	556.372	3.240	10	40	KGCB	
CCOc1cc(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1	408877092	SQVRHGVMFQPZFV-LZYBPNLTSA-N	507.240	3.265	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	28296196	XHODQZAVTFUELM-WNRWPCNTSA-N	513.623	3.254	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC	103850453	SCDWOWQUQORJBH-CXUHLZMHSA-N	582.322	3.437	10	40	KGCB	
COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1	408883550	RISZPCOFVZDCIV-JJIBRWJFSA-N	573.602	3.467	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	6135926	QRPNLZFWWNAJIE-JOCHJYFZSA-N	506.632	3.337	10	40	KGCB	
COC(=O)C[C@H](c1cccc(OCC(N)=O)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12	96221764	CVEYXNJSNZBBCS-QGZVFWFLSA-N	505.479	3.136	10	40	KGCB	biogenic
CN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)C(=O)N(C)C1=S	408904303	HRCLXLGERZNKGX-UHFFFAOYSA-N	506.353	3.204	10	40	KGCB	
CCc1ccccc1N1C(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)C(=O)NC1=S	408904430	JHPMSPPOGSGMCL-RIYZIHGNSA-N	566.373	3.157	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)ccc1O[C@H](C)C(=O)O	409020750	STXPOHPJNJTUSX-KMHUVPDISA-N	503.305	3.284	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2	408534193	LQGNGZBAIKKPEX-CIJZMLIVSA-N	504.495	3.294	10	40	KGCB	
CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(OC)c3)C2=O)c1	408847740	OEBHCVGZUXBCJF-OVCLIPMQSA-N	518.906	3.276	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4OC)C3)CC2)cc1	408591972	MSMPXSGQRQHTQV-SFHVURJKSA-N	508.040	3.107	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc(I)cc1	408775046	XXLJKRIEMRSSDW-UHFFFAOYSA-N	506.296	3.313	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1	409075391	YAQQQWDTYOVBSA-STZFKDTASA-N	507.480	3.337	10	40	KGCB	
COc1ccc(N2CCN(C(=O)c3ccc(OC)c(S(=O)(=O)NCCc4ccccc4)c3)CC2)cc1	13581919	JTZOTYLYMPSJMS-UHFFFAOYSA-N	509.628	3.187	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1cccc(C)c1	97964409	RJKYTISDIZTJES-KUYAPCGNSA-N	544.611	3.091	10	40	KGCB	
C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	103101396	ZJLOEXLSSXSXNN-QGZVFWFLSA-N	532.574	3.431	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(I)c1O	408900747	UMALDHFAXDGMKS-WUXMJOGZSA-N	513.631	3.225	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2049446	HKZSVCHJFYCJLK-OFVJEAJMSA-N	508.644	3.304	10	40	KGCB	
COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3c(Cl)cccc3Cl)CC2)cc1	97987835	PHBNHJBBKHKDCN-UHFFFAOYSA-N	543.455	3.120	10	40	KGCB	
CCOC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC	409374568	UAVWRLOOUQYPLH-OVCLIPMQSA-N	521.320	3.045	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1	409399271	HJWSNFPSWZZWPR-MOSHPQCFSA-N	502.483	3.472	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2	70698949	BYYJLNYWJSYSKQ-ZUWWUPDZSA-N	531.996	3.265	10	40	KGCB	biogenic
Cc1cc(Br)c(N2C(=O)NC(=O)/C(=C/NN3C(=O)c4cccc5cc(O)cc(c45)C3=O)C2=O)cc1C	100959080	HGJMZNYQCYNDRQ-YVLHZVERSA-N	549.337	3.192	10	40	KGCB	
CC(C)(C)NC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NC(C)(C)C)C2=O)SC1=S	101002488	BCZVMUJYHMBENF-FOCLMDBBSA-N	544.790	3.308	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)ccc1OCC(N)=O	409193977	JJXXZKHKDQZLBF-UKWGHVSLSA-N	515.657	3.398	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCCOc1cccc(C)c1	97964437	OIYCPQPNHMPGMS-LCQIMXFNSA-N	528.612	3.473	10	40	KGCB	
COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)CC2)cc1	100762370	DMQSWWRMOXRNEN-VLZCYVRTSA-N	563.705	3.410	10	40	KGCB	
COc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1Cl	101394717	RKYNCTWPMZOGLC-YUCAUXNYSA-N	535.003	3.428	10	40	KGCB	
COC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	408896691	HKNRRVVVMWCVCJ-VGOFMYFVSA-N	568.174	3.438	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4ccc(OC)cc4[nH]c3=O)c3nnnn3Cc3ccccc3)CC2)cc1	6136659	NZQFRMVUAZGRCR-MUUNZHRXSA-N	537.624	3.492	10	40	KGCB	
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3ccc(OC)cc3)C[C@H]2C(=O)O)SC1=S	256055713	QOOZPCMJFAONIQ-DXZLQZRESA-N	539.635	3.434	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(O)c(I)c3)C2=O)cc1	408742079	UUTHGNQGMRCBQH-WUXMJOGZSA-N	590.111	3.276	10	40	KGCB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	101993333	GRDOJTQCEDLFBR-KMDXXIMOSA-N	553.523	3.263	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(I)cc1	103856527	OEWYSNWNMFASPJ-UHFFFAOYSA-N	522.364	3.478	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(Br)cc1	408808090	DUNSWBRIQREFPC-UHFFFAOYSA-N	557.138	3.391	10	40	KGCB	
CCOCCCN1C(=O)/C(=C/c2c(NC[C@@H](O)c3ccccc3)nc3ccccn3c2=O)SC1=S	9501252	IOYLKDPDVQOOOR-GCFJHJGGSA-N	510.641	3.468	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N1C(=O)/C(=C\c2cccc(OC)c2O)SC1=S	8665148	RBTNBMJAJATCHK-JVGWEJFHSA-N	509.565	3.452	10	40	KGCB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1OC	70704625	SJXHNPWXFTVMHO-GMYGSIEDSA-N	592.048	3.283	10	40	KGCB	biogenic
Cc1ccc2nc(N3CCN(c4ccccc4F)CC3)c(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c(=O)n2c1	100860404	CYJKIUOPQDUPFS-XSFVSMFZSA-N	553.641	3.145	10	40	KGCB	
CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCCOC)C2=O)CC1	100860884	HROUARBPKBKQDU-CYVLTUHYSA-N	530.672	3.020	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3cc(I)c(O)c(OC)c3)C(=O)NC2=S)cc1	409376299	WWNCQAWHULZIAU-RIYZIHGNSA-N	508.337	3.399	10	40	KGCB	
COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	20150827	KEARZKQZRIIMQC-GRSOWLQASA-N	509.628	3.070	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)N1CCOCC1	409207610	YOZKLMQYLBXAPA-UUYOSTAYSA-N	528.608	3.457	10	40	KGCB	
O=C1/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	100762786	SOKMVISXILWBFB-IWEBCOIVSA-N	522.608	3.416	10	40	KGCB	
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C(/C)NCc2ccc(S(N)(=O)=O)cc2)cc1	112230090	RRNFNEWSRNYNPO-KQWNVCNZSA-N	521.555	3.066	10	40	KGCB	
COc1ccc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)NC(=O)N(c4ccccc4C)C3=O)cc2)cc1	408532093	LYJBFJMWJNEVAF-RCCKNPSSSA-N	506.540	3.383	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	408900276	UPHCZOWHYBVXKA-UDWIEESQSA-N	537.506	3.346	10	40	KGCB	
O=C(O)CCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	8872577	IIACDYLQOYARNT-FXBPSFAMSA-N	549.678	3.083	10	40	KGCB	
O=C1OC[C@H](CN(C[C@@H]2COC(=O)O2)c2ccc(Cc3ccc(N(C[C@@H]4COC(=O)O4)C[C@@H]4COC(=O)O4)cc3)cc2)O1	221101815	MLCPQYRYRCRICV-VPBXCIAMSA-N	598.561	3.032	10	40	KGCB	
COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21	6280496	KFWIWFIIPNPCLU-YBFXNURJSA-N	511.003	3.197	10	40	KGCB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)SC1=S)Nc1ccc2c(c1)OCO2	150444926	JBAFWUMINRBNPL-QURGRASLSA-N	644.734	3.434	10	40	KGCB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(N2CCC[C@@H](C)C2)cc1	223772204	LJRRELSOOXCRRA-OAQYLSRUSA-N	515.676	3.201	10	40	KGCB	
O=C(O)COc1c(Br)cc(I)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O	408967804	XIXUNCYSTMPIAO-AWNIVKPZSA-N	589.111	3.323	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCC(=O)Nc3ccccc3OC)C2=O)cc1	409370287	OECGPLHEFDINQV-HKWRFOASSA-N	529.505	3.166	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	2177032	XQQAHQYIARMFOO-FVIVVMBBSA-N	521.639	3.272	10	40	KGCB	
CCOc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OC	34704133	XVOYZFVIOOYVFR-ODLFYWEKSA-N	502.570	3.397	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc(Br)c1O	409096917	LJRIFADWTXZPDL-NTUHNPAUSA-N	507.362	3.402	10	40	KGCB	
N=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12	13778912	KWTJJBXWBGAQIN-KZVRHOHFSA-N	507.547	3.273	10	40	KGCB	
COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	98046223	GTGOKPVNGQDKDB-WVWKGNOCSA-N	529.565	3.084	10	40	KGCB	
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccc(C(=O)O)c1	223143381	GRBJCZMIMJPBET-JWQCQUIFSA-N	505.644	3.492	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc(I)c1O	409149027	WBDIULUUOGAOGS-NTUHNPAUSA-N	508.337	3.454	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)Nc1cc(C)ccc1C	409256454	ORIMDKWHJYMOJX-UHFFFAOYSA-N	579.416	3.239	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	1341850	VIWBYJCJNIHYHD-IADCTJSHSA-N	556.623	3.296	10	40	KGCB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)c1	6193904	OXEBSNQBEOKHFL-QPPBQGQZSA-N	550.685	3.190	10	40	KGCB	
CC(=O)O[C@@H]1NC(=S)N(c2ccc(C)cc2)C(=O)[C@@H]1/C=C1\C(=O)N(c2ccc(C)cc2)C(=S)N=C1O	97960955	IWSBVNXZLQSAJS-VSQVEQKJSA-N	522.608	3.245	10	40	KGCB	
COC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br	408858471	SKPRUGJJSSFQLV-UUILKARUSA-N	582.157	3.159	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2[C@H]1c1cc(Br)ccc1OC	409058328	NURKYIXGPOHENW-GJFKPFFXSA-N	598.519	3.406	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(NCCCOC(C)C)nc12	13689645	LCZNRROFDMHSKV-LGMDPLHJSA-N	504.634	3.296	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1	101671455	VUAIQSVTXOLYCX-ARKIEBMJSA-N	576.005	3.404	10	40	KGCB	
COC(=O)c1cccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(C(=O)O)cc4)C3=O)c2C)c1	409192836	FQTOKIMECWCWNA-FYJGNVAPSA-N	503.536	3.410	10	40	KGCB	
CN1C(=O)/C(=C/c2cc(I)c(O)c(I)c2)SC1=S	20220036	OYRRLAANILCDBO-YWEYNIOJSA-N	503.124	3.432	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4F)CC3)nc3ccc(C)cn3c2=O)SC1=S	100912933	DLAKPTCIPGVHPT-QNGOZBTKSA-N	539.658	3.316	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(N)=O	409223697	HCKRQRHVMFFMQC-VGOFMYFVSA-N	522.739	3.032	10	40	KGCB	
Cc1ccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)NC(=S)NC2=O)cc1Cl	409272604	QXTLXVQGWZLPDS-UHFFFAOYSA-N	508.781	3.343	10	40	KGCB	
CC(C)N1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC1=S	97946647	FSAIKLVIMLJBGD-HMAPJEAMSA-N	549.678	3.355	10	40	KGCB	
NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)n2)ccc1/N=N\c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O	225909422	BLYVOCSVMBEJLS-DTTHWBISSA-N	938.335	3.405	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)C2=O)cc1	408527848	GPDQBFWNIZDNEG-JCMHNJIXSA-N	506.540	3.383	10	40	KGCB	
COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCc3ccc(Cl)cc3)c3ccco3)CC2)cc1	56946043	DIDANSUZBPRRFX-DEOSSOPVSA-N	511.022	3.280	10	40	KGCB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)cc1	100336633	SJFBXCSIQNKDBS-NSJVFKKDSA-N	611.703	3.296	10	40	KGCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c(O)c(I)c1	408853944	TZBURMNCGHWLEE-XCVCLJGOSA-N	557.094	3.154	10	40	KGCB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1	100354164	SQICXDJWXFFQFP-MHZLTWQESA-N	541.612	3.475	10	40	KGCB	
Cc1c(Br)ccc(N2C(=O)NC(=O)/C(=C\Nc3cc4c(cc3N3CCCC3)n(C)c(=O)n4C)C2=O)c1C	408526330	AZOHGQDODOBLKY-DTQAZKPQSA-N	567.444	3.435	10	40	KGCB	
CCOC(=O)[C@H](C)Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC	409406484	KEITVEAPDRBXAO-ATTDUZETSA-N	536.322	3.092	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c(N3CCN(C)CC3)nc12	2326727	YPXMAIVHERFVSE-ZHZULCJRSA-N	509.632	3.295	10	40	KGCB	
O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(Br)c([N+](=O)[O-])c1	3068623	NVWFILHGSNUFOL-KPKJPENVSA-N	514.073	3.423	10	40	KGCB	
CCC(C)(C)NC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6077459	WLTJYALOPCQCOV-QFIPXVFZSA-N	552.657	3.312	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc(Cl)c1OS(C)(=O)=O	33734116	QOTDFRVPAFAFDH-BFWAWTAVSA-N	505.965	3.140	10	40	KGCB	
COCCCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccccn3c2=O)SC1=S	100762358	DZBIQLUVTRIAQW-PYCFMQQDSA-N	551.694	3.267	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N\c1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1	104090531	DGXPIBLIIXYUQP-HNHDZATFSA-N	513.561	3.066	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1	408874243	ZNVSELSSSGPCMP-UHFFFAOYSA-N	506.334	3.249	10	40	KGCB	
COc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	100083028	ZLYADAJVXUAISU-UHFFFAOYSA-N	554.625	3.260	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	100533449	KIWHMHFVLXGYPS-WLJFKGHSSA-N	572.481	3.341	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1	728416	SNDLGCUGAGXUST-QNGOZBTKSA-N	510.959	3.397	10	40	KGCB	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97971931	ZTMNNEWSIPQVMP-CQSZACIVSA-N	552.488	3.463	10	40	KGCB	biogenic
CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3I)cc2)S1	408758402	JQPGOZYIPAWOBO-YVLHZVERSA-N	521.336	3.415	10	40	KGCB	
COc1ccc(C)cc1-n1c(C)cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c1C	103596354	NFZOYTHSXYYFLF-XJEZJLPISA-N	520.615	3.279	10	40	KGCB	
COc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2)cc1	409380638	OSYDUNKSCXXISP-HZHRSRAPSA-N	501.495	3.388	10	40	KGCB	
COc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2Cl)cc1OC	101394685	AWICYSVMDFBRST-VGQXCVIOSA-N	548.986	3.198	10	40	KGCB	
O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409381658	VHIDUHBUEAWBIA-LICLKQGHSA-N	609.296	3.281	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	409151374	AXDLSXVCZXUPDU-CFEDROAVSA-N	618.756	3.264	10	40	KGCB	
Cc1ccc2nc(N3CCN(CCO)CC3)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(=O)n2c1	1481352	KOIQUHIEEPCOIS-ODENVGOISA-N	535.695	3.080	10	40	KGCB	
Cc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2cc3nc(O)[nH]c3cc2N2CCN(c3ccccc3)CC2)C1=O	408527128	CTHJKBMAGJPWNZ-LVZFUZTISA-N	537.580	3.482	10	40	KGCB	
CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(I)cc3)cc2)S1	408766293	UAYSBKVUKPEQFD-YVLHZVERSA-N	521.336	3.415	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccccc1OC	665427	KZANSCFKXXSWQT-LWUPDDLQSA-N	521.639	3.359	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409043554	MXWBIOKAZFVNBN-CWJUKMOQSA-N	623.728	3.301	10	40	KGCB	
COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1	8816292	QJVCRFFBVARDSV-CIPMJJFUSA-N	520.991	3.263	10	40	KGCB	
O=C(CSc1ncccc1C(=O)OCc1cc(=O)oc2cc(O)c(O)cc12)Nc1ccc2c(c1)OCO2	103135738	HUSODSIHVWQRHF-UHFFFAOYSA-N	522.491	3.416	10	40	KGCB	
O=C1NC(=O)C(=Cc2cc(I)cc(I)c2OCc2ccccc2)C(=O)N1	4118856	JSJOGIYEGGTVEG-UHFFFAOYSA-N	574.112	3.224	10	40	KGCB	
CCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	101317125	JAPCGIDKDUYKKT-PXMCIRSJSA-N	531.996	3.477	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)c(I)c3)C(=O)NC2=S)cc1	409384146	BLGMQAYLHSUWFG-OQLLNIDSSA-N	536.347	3.148	10	40	KGCB	
COc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c(OC)c1	13669043	IGHHMUCNWGZTJE-UHFFFAOYSA-N	525.627	3.052	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	409055705	PIBULCIINAFTOS-QXHVWWCLSA-N	503.624	3.407	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCC(=O)Nc4cccc(C)c4)c3)C2=O)cc1	409271298	UKKWXTZTPXPEPF-HAHDFKILSA-N	513.506	3.466	10	40	KGCB	
CCOc1ccc(-c2ccc(/C=C3/C(=N)N4N=C(S(=O)(=O)CC)SC4=NC3=O)o2)c([N+](=O)[O-])c1	41083903	JHFFMNQASWURLV-PBGDOYKQSA-N	503.518	3.265	10	40	KGCB	
CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=N)N21	101395944	DGEYKGWMKBSGTB-BIWIXZEJSA-N	532.625	3.102	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O[C@@H](C)C(=O)O	409021258	ZPUNZAALISLBCF-ZRRZQRFHSA-N	505.346	3.141	10	40	KGCB	
COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	408847672	RBFRYVLCPRRLLB-CIPMJJFUSA-N	565.442	3.372	10	40	KGCB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F	409398791	CRJRBLVNVGTUIQ-BOPFTXTBSA-N	506.446	3.221	10	40	KGCB	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)CC1	97947713	ASPVWQXYQXUDOB-PGMHBOJBSA-N	565.677	3.383	10	40	KGCB	
CN(C)c1ccc(/C=c2\sc3n(c2=O)[C@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)cc1	103156267	LYUDETRYFXGFLM-PCLLKCQQSA-N	510.619	3.391	10	40	KGCB	
O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1	103875430	DTFKNPRMXSEAND-NTEUORMPSA-N	541.221	3.473	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)C2=O)cc1	409366150	YIAIOPBBRZSCHN-BKUYFWCQSA-N	547.495	3.305	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	59418536	LYBYYTXEONRLNH-ZDQFFALBSA-N	521.639	3.272	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2049448	HKZSVCHJFYCJLK-RTWFUWSXSA-N	508.644	3.304	10	40	KGCB	
CCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccc(C)cn3c2=O)SC1=S	104195022	XXMSTCXSGMDFFA-XKZIYDEJSA-N	549.678	3.275	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(I)c1OCC(=O)O	409049051	PYCNRIWCFFQTFP-WUXMJOGZSA-N	570.723	3.391	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	409053372	JIUMGNFJMRSBLL-UHFFFAOYSA-N	523.655	3.286	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409054163	NFBNLSJRPLTLNK-MKWGYRPRSA-N	533.650	3.416	10	40	KGCB	
COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1	409183263	BCJMOZFZMFKTCA-CFRMEGHHSA-N	528.565	3.419	10	40	KGCB	
COc1ccccc1OCCn1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c2ccccc21	97964506	VHDDWLORFRXPOC-IHVOSJJMSA-N	523.596	3.350	10	40	KGCB	
O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	2402254	KVRHOSJSNBQXJQ-ZHZULCJRSA-N	512.638	3.049	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	6545071	BVHASTDTEGIKNB-CVGPFBNFSA-N	603.482	3.478	10	40	KGCB	
COc1ccc(C)cc1N(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	13613823	PZFMAPXCWHMDCM-UHFFFAOYSA-N	509.628	3.352	10	40	KGCB	
COc1cccc(C(=O)Oc2c(Cl)cc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2OC)c1	97964481	DABQEYKCEYKFBS-DUIHUKNUSA-N	548.986	3.198	10	40	KGCB	
CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	100194030	OJVOEMZHTINWAK-DHDCSXOGSA-N	522.295	3.374	10	40	KGCB	
Cc1cc(Br)ccc1N1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)NC1=S	6144735	KKNPFBNCGBUORF-MOSHPQCFSA-N	567.465	3.402	10	40	KGCB	
CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)CC1	9404267	BJTLRWWNJIHGLZ-DTQAZKPQSA-N	512.451	3.341	10	40	KGCB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4O)N[C@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@H]3C2=O)cc1	102781632	PICRDHODHPRNLG-RTAAPDIRSA-N	511.534	3.398	10	40	KGCB	
COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(=O)NC(=O)N(CCc5ccc(OC)c(OC)c5)C4=O)[C@@H]3C2)cc1	102788089	KQJZNDJCLSTEIQ-IUDBTDONSA-N	570.646	3.271	10	40	KGCB	
CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C(C)C)C2=O)CC1	8857876	CIIFVGRWKJDHAR-AQTBWJFISA-N	500.646	3.392	10	40	KGCB	
O=C(O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21	96221591	FWDOTPMBXZPVHK-ZDUSSCGKSA-N	506.419	3.187	10	40	KGCB	biogenic
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1	408944403	UQJBAGDNARWNTP-XSFVSMFZSA-N	506.492	3.127	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	409062373	SOYQPEJNOBYCJD-LWUPDDLQSA-N	554.068	3.297	10	40	KGCB	
O=C(O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br	409074558	MXCMLELUTVYARF-UUILKARUSA-N	569.118	3.250	10	40	KGCB	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4c(F)cccc4Cl)CC3)CC2)cc1	408679125	INNYFKUVLHOOQW-UHFFFAOYSA-N	510.031	3.378	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(I)o3)C(=O)NC2=S)cc1	408849735	XZPXZHYOPJMCAW-IZZDOVSWSA-N	533.141	3.487	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)C(=O)NC2=S)cc1	408904982	RKZHDYVTCJVTBC-OVCLIPMQSA-N	566.373	3.157	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(I)c1OC	408942695	ZYPYFTBQDQEMCT-RIYZIHGNSA-N	537.266	3.273	10	40	KGCB	
COc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)cc1Br	678666	ASNDJDFCBRTTBE-JYRVWZFOSA-N	504.284	3.454	10	40	KGCB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(N(C)C)cc1	6135426	PNDXGZCHAOKOTJ-GBXCKJPGSA-N	550.685	3.136	10	40	KGCB	
COC(=O)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC	108451340	MVESRHHPGPESCX-CQSZACIVSA-N	550.472	3.284	10	40	KGCB	biogenic
COc1ccc(NC(=O)COc2ccccc2/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1	409378257	OBLGKEVGWZPZGG-STZFKDTASA-N	516.466	3.287	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C(=O)NC2=S)cc1	2175768	BHQYJWXGZAONSE-HYARGMPZSA-N	508.625	3.135	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C(=O)N=C2S1	97964761	SABLVGCJQFCQSE-JLFKZYKSSA-N	544.611	3.173	10	40	KGCB	
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97971932	ZTMNNEWSIPQVMP-AWEZNQCLSA-N	552.488	3.463	10	40	KGCB	biogenic
Cc1c(Br)ccc(N2C(=O)NC(=O)/C(=C\NN3C(=O)c4cccc5cccc(c45)C3=O)C2=O)c1C	408526279	APPSYXYOFMIWPY-GZTJUZNOSA-N	533.338	3.487	10	40	KGCB	
CC(C)CCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6076950	REKVFLPYEFMKBN-QFIPXVFZSA-N	508.648	3.441	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccc(OC)cc3)S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1	59883971	RWFKOQMOEAOESY-UHFFFAOYSA-N	554.625	3.465	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccc(C)c(C)c1	101393651	XUGJBZOHVMYEIQ-JLFKZYKSSA-N	528.612	3.391	10	40	KGCB	
COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	96116252	PKNUHBXPWBWXLR-CYBMUJFWSA-N	510.451	3.397	10	40	KGCB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC	105496882	AULNSKZBACADGN-QARYAGPDSA-N	551.665	3.367	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC	105497423	BIIJYGPQHWRKEO-QARYAGPDSA-N	551.665	3.367	10	40	KGCB	
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\Nc1cc2c(cc1N(C)C)n(C)c(=O)n2C	408532900	MYBGCRNEYLXWGY-VBKFSLOCSA-N	530.370	3.266	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	409172332	CNVDBSJLZWVCGV-VOSMRYOYSA-N	513.566	3.466	10	40	KGCB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	409366000	XGAGQEOKWAWEDI-JAIQZWGSSA-N	534.456	3.426	10	40	KGCB	
CC(C)CCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6076947	QGJIIHZKXQXCBL-QHCPKHFHSA-N	552.657	3.169	10	40	KGCB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245230032	KLYGRUJBBGOLEV-DZNDNOMISA-N	527.577	3.042	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2	16020224	KVUTYLUNMAELQE-OHRDTETDSA-N	517.969	3.223	10	40	KGCB	
COCCCN1C(=O)/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C(C(=O)OC)=C1C	409014998	REDQXKIRWROFGV-DEDYPNTBSA-N	553.431	3.230	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	409169437	QUPVRBNJBJMMFX-AHNSQEAUSA-N	597.741	3.441	10	40	KGCB	
CN1C(=O)/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	8778006	GXHMLMBWVRVEHY-UQQQWYQISA-N	548.665	3.192	10	40	KGCB	
CS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OC(=O)c4cccs4)c(Br)c3)C(=O)N=C2S1	97964499	PSLJPBGVRNGGBF-IHCXJTTMSA-N	539.414	3.351	10	40	KGCB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1	101592636	QCWJBNRDIMBYET-ZUWWUPDZSA-N	561.978	3.153	10	40	KGCB	
CCCN1C(=O)/C(=C/c2c(N3CCC(C(=O)OCC)CC3)nc3c(C)cccn3c2=O)SC1=S	1480713	SQAYVZZYOMRSNJ-JXAWBTAJSA-N	500.646	3.394	10	40	KGCB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	229926128	ZMIQDYSWTVFGFZ-VIDGLSEISA-N	511.578	3.474	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	28296198	XHODQZAVTFUELM-DIXABZHVSA-N	513.623	3.254	10	40	KGCB	
N=C1/C(=C/c2ccc(OCCCOc3ccccc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12	101114338	VLXIMKKQZIJMSQ-RASFQVKSSA-N	533.610	3.403	10	40	KGCB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)c1	6193937	OXEBSNQBEOKHFL-ZJSXRUAMSA-N	550.685	3.190	10	40	KGCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c(O)c(Br)c1	408858568	TYRVLLGSRXBSLU-XCVCLJGOSA-N	510.094	3.312	10	40	KGCB	
CCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4OC)CC3)nc3ccccn3c2=O)SC1=S	2337450	FLSAQMQVYATHHF-SILNSSARSA-N	507.641	3.251	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccc(F)cc1	100955991	BUUPNCLPOKEXBU-UHFFFAOYSA-N	526.327	3.322	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(I)c1OCC(=O)O	103860052	DTVQKXDCSRLDJI-WLRTZDKTSA-N	601.147	3.192	10	40	KGCB	
COc1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	105965889	PXGMANHYUCIBEY-WQRHYEAKSA-N	534.960	3.231	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccccc1Cl	409261129	AFYFGUJOVFYUGE-UHFFFAOYSA-N	569.739	3.110	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)O)o4)c(OC)c3)C2=O)c(OC)c1	409386622	VVSKXDXXEPZVND-LICLKQGHSA-N	522.466	3.249	10	40	KGCB	
COc1ccccc1N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)CC1	8834843	RXZXHOVFONDFIG-HKWRFOASSA-N	507.641	3.169	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc3)CC2)cc1	9435028	WXIZDWRDORKASA-UHFFFAOYSA-N	525.627	3.257	10	40	KGCB	
COc1ccc(NC(=S)NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1	13683328	NZKZBEGBJNYIMF-UHFFFAOYSA-N	517.545	3.416	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COc3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)CC2)cc1	22231290	HUKQLYYVRQKHMF-UHFFFAOYSA-N	509.628	3.389	10	40	KGCB	
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1	101678287	GGUOXERWCLEHDA-NTEUORMPSA-N	525.153	3.308	10	40	KGCB	
Cc1ccc2nc(N3CCN(C)CC3)c(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1	1481310	SZSJKKUVPBMSLQ-MOSHPQCFSA-N	509.632	3.295	10	40	KGCB	
COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4O)N[C@@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1	13557181	PICRDHODHPRNLG-MNGFJMBLSA-N	511.534	3.398	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1ccccc1	103855671	YQBHXAVQEXGUGV-UHFFFAOYSA-N	522.364	3.478	10	40	KGCB	
O=C(Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c3c(O)c(=O)cc([C@H]4Oc5cc(O)cc(O)c5C[C@H]4O)cc13)[C@H](O)C2)c1cc(O)c(O)c(O)c1	150340937	TUJOKWPTOVJHLY-PDJAORMFSA-N	868.709	3.474	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1	408918944	QYQZRGXJNVCHHX-OVCLIPMQSA-N	536.379	3.261	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	408965804	MGPVACZIAARHJQ-UHFFFAOYSA-N	579.416	3.224	10	40	KGCB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)c1	6195559	HUYHWCBAFJZDQU-YKSBVNFPSA-N	550.685	3.190	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	408891014	JXNYMJRXIXKDPD-DEDYPNTBSA-N	508.508	3.143	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCC(=O)OC(C)C	409409507	VVDUSHBBOIHPNP-YVLHZVERSA-N	550.349	3.482	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)O)c(I)c3)C2=O)cc1Cl	408984050	PMVTYGMVCCECLE-MLPAPPSSSA-N	540.697	3.383	10	40	KGCB	
COc1ccc(O)c([C@@H]2N[C@](CC(C)C)(C(=O)O)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c1	19848979	RFMPMXLEPCZBKD-VKDGWMQASA-N	517.376	3.483	10	40	KGCB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1	19940739	XAJBOOWRWDTIOG-IGKIAQTJSA-N	529.645	3.176	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(N)=O)c(OCC)c3)C2=O)cc1OC	409226451	TWFOSOKXEWLNQN-CXUHLZMHSA-N	623.400	3.018	10	40	KGCB	
COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1	8816293	QJVCRFFBVARDSV-MRUVXERFSA-N	520.991	3.263	10	40	KGCB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCN(C)CC5)c([N+](=O)[O-])c4)c(=O)n32)cc1	409045897	JNVIMPWWJKQOLJ-FHMSYZJOSA-N	605.717	3.246	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(Br)c3)C2=O)cc1	409075899	VCNXKUBEQSANJR-AWNIVKPZSA-N	582.157	3.128	10	40	KGCB	
CCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\NN2C(=O)c3cccc4cc(O)cc(c34)C2=O)C1=O	408534122	UWHZHWDBYHGEJL-WOJGMQOQSA-N	549.337	3.138	10	40	KGCB	
COc1cc(/C=C2\SC(=S)NC2=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408891924	FLYMWNMOZQHPBK-ZSOIEALJSA-N	578.387	3.465	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)C2=O)cc1	408939399	SDNDQHMRENOHRX-JCMHNJIXSA-N	520.519	3.216	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)SC2=S)cc1	409196552	WAQJEYQKZVPYJL-KGENOOAVSA-N	500.598	3.347	10	40	KGCB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1	409399606	KMIRDBZYCIACFL-NDENLUEZSA-N	502.483	3.391	10	40	KGCB	
COC[C@@H]1CCCN1c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)N(C)CCc3ccccn3)[C@@H](C=CCO2)C1	958317636	ZATZCZSALGDCOT-JCGRVDTESA-N	575.754	3.291	10	40	KGCB	
COc1ccccc1NS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1	8424784	OAXPTJOWBGZEQJ-HKWRFOASSA-N	506.540	3.383	10	40	KGCB	
COc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1[N+](=O)[O-]	103851348	VSQXYOWJOHGTGO-UXBLZVDNSA-N	527.271	3.178	10	40	KGCB	
CCc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)C1=O	408531298	NRRMYTQJGXCWAD-XSFVSMFZSA-N	520.571	3.035	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)NC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1	408883627	UEPSVRSIIZRUMC-FYJGNVAPSA-N	507.480	3.337	10	40	KGCB	
CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccc5c(c4)OCO5)cc3)C(=N)N21	20207437	MFKTXUKQDISZJF-ALRRYEELSA-N	512.569	3.394	10	40	KGCB	
COc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)cc1	41077774	AGLJHJUZMIFUEB-FBIWUZAXSA-N	514.585	3.164	10	40	KGCB	
COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97972038	SXQQXORWDXBFEJ-CQSZACIVSA-N	522.462	3.454	10	40	KGCB	biogenic
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1	9060793	ZGAUWZWMBGOYPI-NRFANRHFSA-N	520.417	3.073	10	40	KGCB	
Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	9397341	LFNIPDCBARDEGD-FYJGNVAPSA-N	519.514	3.094	10	40	KGCB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2ccc(C)cc2)cc1OC	113625199	JMXSDSOMYDSJHN-UHFFFAOYSA-N	539.654	3.361	10	40	KGCB	
CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	408799802	LJPCTSPTFDPYCT-RIYZIHGNSA-N	508.268	3.071	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1cccc(C)c1	408875166	GNKWVLZZHWOGCH-UHFFFAOYSA-N	508.337	3.102	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)CC2)cc1	409388995	KVGIVUMTGVBBAW-GOSISDBHSA-N	522.465	3.207	10	40	KGCB	
COC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	408778641	JGOCFGXMVQQSBV-LZYBPNLTSA-N	517.332	3.293	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(N)=O)c(Cl)c3)C2=O)cc1OCC	409219388	PVMRZUYRJYRGGU-MHWRWJLKSA-N	501.923	3.058	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1	409217521	CUWNDTDCWVHBOK-UHFFFAOYSA-N	522.739	3.268	10	40	KGCB	
COc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(Br)c1OS(=O)(=O)c1ccccc1	409078384	CAGZRDJIRWYVBA-MHWRWJLKSA-N	511.375	3.332	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8441484	XHODQZAVTFUELM-GMPUOFRTSA-N	513.623	3.254	10	40	KGCB	
COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C(/C)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	20287662	DULQNCUODQPGBP-QJOMJCCJSA-N	520.571	3.238	10	40	KGCB	
CCn1c(=O)n(CC)c2cc(N/C=C3\C(=O)NC(=O)N(c4cccc(C)c4)C3=O)c(Br)cc21	408531438	OBZGIUOMRAUPPY-NTCAYCPXSA-N	512.364	3.493	10	40	KGCB	
COc1cc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)ccc1OC(C)C	230460575	SURAEDHNWKNHOT-HXUWFJFHSA-N	533.581	3.488	10	40	KGCB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)cc1Cl	408590403	HBWKZXZHRRPSKC-UHFFFAOYSA-N	522.067	3.497	10	40	KGCB	
COc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	409369342	BDHJRDZCNXYPIQ-UYRXBGFRSA-N	546.492	3.296	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	6354137	LYXVPAJXBZBPLQ-KZFLWGQDSA-N	516.417	3.220	10	40	KGCB	
COc1cccc([C@@H]2N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c1O	103001498	NKDHDPSFJYFXGY-MVPDCNEZSA-N	511.534	3.398	10	40	KGCB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	20150813	ZMIQDYSWTVFGFZ-YYZJCXNBSA-N	511.578	3.474	10	40	KGCB	
COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NCCCN3CCOCC3)C2=O)cc1OC	8819959	HOQLYTZMWXNKMA-PYCFMQQDSA-N	521.705	3.304	10	40	KGCB	
O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O	12591307	VAWODAOZHPMBPO-UHFFFAOYSA-N	518.547	3.042	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(I)c(O)c([N+](=O)[O-])c1	408741965	TUKWSVZGODWZFK-VZUCSPMQSA-N	558.082	3.334	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5ccc(CC)cc54)[C@@H]3C2=O)cc1	70707098	ZNPVSTAJCIHMET-XDEUOAMESA-N	555.587	3.005	10	40	KGCB	biogenic
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I	103849739	BCHNQOVSFNQUQG-OQLLNIDSSA-N	538.269	3.039	10	40	KGCB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)C2)cc1C	408555614	BEXFXOAQPPHNAZ-OAQYLSRUSA-N	501.649	3.152	10	40	KGCB	
COCCCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	8859264	JRCOVAPSDQQVJB-UZYVYHOESA-N	521.668	3.259	10	40	KGCB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	100085389	IOBGHSVOXLHHHW-UHFFFAOYSA-N	585.679	3.069	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(Br)o3)C2=O)c(OC)c1	408952179	KXAZVQMTTLUVIO-BJMVGYQFSA-N	500.099	3.488	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccc(C)cc1	97964408	JVELBKJSYNGPNU-KUYAPCGNSA-N	544.611	3.091	10	40	KGCB	
CCc1nnc(NC(=O)c2ccc(N/C=C3\C(=O)NC(=O)N(c4ccc(Br)c(C)c4)C3=O)cc2)s1	408532268	MFKPBFNQVJIHBH-LFIBNONCSA-N	555.414	4.003	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1	409057928	LXZIBUYFPKGTBU-LBKCIFGTSA-N	535.691	3.357	10	40	KGCB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1	906443	MLYUIYKSROVSAZ-FREGXXQWSA-N	572.641	3.477	10	40	KGCB	
CC(C)CCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1	6076910	REKVFLPYEFMKBN-JOCHJYFZSA-N	508.648	3.441	10	40	KGCB	
CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	8993708	DUXQTROVEYODAI-VIZOYTHASA-N	516.890	3.076	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	409153781	FIOQMRAPZLNCTL-VOSMRYOYSA-N	513.566	3.466	10	40	KGCB	
CCOC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	13915590	ZSPMISRSFCUGCP-CXUHLZMHSA-N	517.332	3.374	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2	16021634	SNQFSVOIYJLVRB-DEGXZROYSA-N	509.990	3.355	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1ccccc1Cl	97964484	VNTCCDVGJVQILG-MTLBIAMWSA-N	518.960	3.189	10	40	KGCB	
Cc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)cc2)cc1	101106969	KDNMTHFQSLPETF-KOKPDDJTSA-N	533.610	3.321	10	40	KGCB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409385562	AMUVCKPRIBMNDZ-IUKMQXEJSA-N	544.677	3.381	10	40	KGCB	
CCOc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)ccc1OCc1cc(=O)n2nc(CC)sc2n1	20332139	PPHPSKYHTDHPOC-RSCUXIGJSA-N	506.544	3.141	10	40	KGCB	
COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCN(CCO)CC4)c(O)ccc3c2=O)cc1	20358386	IEUCHFLMWGXCFQ-UHFFFAOYSA-N	522.476	3.206	10	40	KGCB	biogenic
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(C)c(C)c1	409272321	POUBHWHZFRBMHW-UHFFFAOYSA-N	532.416	3.396	10	40	KGCB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1	409362085	FLWUMIBHOLNZAB-NDENLUEZSA-N	534.456	3.426	10	40	KGCB	
CCOCCCN1C(=O)/C(=C\c2c(N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)nc3ccccn3c2=O)SC1=S	104150490	PQQNBBHMEOXZCI-GGVUYJIWSA-N	563.705	3.108	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1O[C@@H](C)C(=O)OC	409409174	TYTPRCJGMPUBPN-ATTDUZETSA-N	536.322	3.092	10	40	KGCB	
NCCCNCCCCNCCCNCCOc1ccc(/N=N/c2ccc(OCCN3C(=O)C=CC3=O)cc2)cc1	585150706	GASIJNRJXCZQHA-ULDVOPSXSA-N	565.719	3.073	10	40	KGCB	
Cc1cc(C)cc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)c1	6193934	OXEBSNQBEOKHFL-XUZZJYLKSA-N	550.685	3.190	10	40	KGCB	
COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c1	8870450	RAYJIXFHEISHKR-GOSISDBHSA-N	505.467	3.377	10	40	KGCB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	33356979	AIZBGKGPPSZVBG-VVFBEHOQSA-N	598.660	3.066	10	40	KGCB	
COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCC(=O)Nc1ccccc1	408951106	LGKGLUXQRCPFQL-XDHOZWIPSA-N	515.478	3.108	10	40	KGCB	
CCCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	15229547	JBZVPKMYPZMIGM-MNDPQUGUSA-N	501.678	3.138	10	40	KGCB	
O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O	102934051	SLBOSLCCGZRKEG-UHFFFAOYSA-N	545.957	3.496	10	40	KGCB	
CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OC)o1	408870737	WQLVWWJYORCIKY-WQRHYEAKSA-N	517.332	3.099	10	40	KGCB	
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\Nc1cc2nc(O)[nH]c2cc1N1CCOCC1	408535899	UNSNTEUYXVEAFI-VBKFSLOCSA-N	544.353	3.428	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCC(=O)N1CCOCC1	409194711	LPFPABVCINLTPM-STZFKDTASA-N	501.630	3.279	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2049445	HKZSVCHJFYCJLK-MWKGPOOMSA-N	508.644	3.304	10	40	KGCB	
Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2C=C2C(=O)NC(=S)NC2=O)cc1	409249069	IHWTYPBFBAYSMZ-UHFFFAOYSA-N	553.232	3.452	10	40	KGCB	
CCCCN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2cc(Br)ccc21	2544595	ISNWBAISYPUDME-BUHFOSPRSA-N	505.437	3.055	10	40	KGCB	
COc1cccc(OCCCOc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)c1	41077785	WSELHGJJCNTTDW-RYEIUNSYSA-N	514.585	3.164	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	408961245	LRERSGHUPBMRJL-WOJGMQOQSA-N	527.364	3.473	10	40	KGCB	
COc1ccc(NC(=O)COc2ccccc2/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1	409383612	YCTONDNDJDSZIV-BKUYFWCQSA-N	516.466	3.287	10	40	KGCB	
COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CNC(=O)c3ccc(OC)c(OC)c3)c2C)cc1	12529398	BTYSFGKUYSTWER-UHFFFAOYSA-N	508.527	3.054	10	40	KGCB	
COCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	97947078	YKZJDPFJELVWJD-OQKWZONESA-N	535.695	3.173	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\N1C(=O)/C(=C/c2cccc(OC)c2O)SC1=S	104303737	RBTNBMJAJATCHK-UJZUQUBNSA-N	509.565	3.452	10	40	KGCB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(N(C)C)cc3)c2=O)=N[C@@H]1c1ccc(O)c(OCC)c1	408731917	QTZQVPUDPWTWIK-IGSWSUAKSA-N	507.612	3.078	10	40	KGCB	
O=C1NCCCCC2(CCN(Cc3ccc(N4CCOCC4)cc3)CC2)C(=O)NCCOc2ccccc21	643566051	ONVQHPJMUIAKFF-UHFFFAOYSA-N	520.674	3.214	10	40	KGCB	
COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	13625816	OPFBKANLQKPPOB-VANUSSGQSA-N	520.636	3.383	10	40	KGCB	
CCCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC	408937149	IIUFZMCGZDSSLU-OQLLNIDSSA-N	550.305	3.453	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)C2=O)cc1	59248154	IIVHJTXAWOYHMQ-CIAFOILYSA-N	503.467	3.166	10	40	KGCB	
COc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	97960813	QWSRYZQHIQAKSY-LICLKQGHSA-N	572.402	3.482	10	40	KGCB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(N2CCOCC2)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	100336689	SDERJTCPKZJGMB-GIGWZHCTSA-N	574.707	3.395	10	40	KGCB	
CN(C)CCOC(=O)CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)OCCN(C)C)C2=O)SC1=S	101000229	JWDRMUALQRZYJP-QURGRASLSA-N	632.896	3.249	10	40	KGCB	
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccccc1C(=O)O	223143137	PVOJXYCRQBWGBJ-JWQCQUIFSA-N	505.644	3.492	10	40	KGCB	
COc1ccccc1OCCCOc1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1OC	97964433	MLUZEQDEBBKBBV-SQPBVYQDSA-N	544.611	3.173	10	40	KGCB	
COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	100422525	KEARZKQZRIIMQC-RNLGNXJRSA-N	509.628	3.070	10	40	KGCB	
COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@H]3Cc5cc(C)c(OC)c(O)c5[C@@H]([C@H]21)N3C)OCO4	150354920	PKVRCIRHQMSYJX-NJSHZCCYSA-N	761.850	3.413	10	40	KGCB	
COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N/C=C1\C(=O)NC(=O)N(CCc2ccccc2)C1=O	408536962	YMFSYCQMKCVCMW-HEHNFIMWSA-N	534.594	3.421	10	40	KGCB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409379423	XHHQYINNOKHVAJ-GZTJUZNOSA-N	564.845	3.171	10	40	KGCB	
NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O	409223673	GWXJMLVUFOPLLN-FYJGNVAPSA-N	505.914	3.450	10	40	KGCB	
O=C(Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c3c(O)c(=O)cc([C@@H]4Oc5cc(O)cc(O)c5C[C@H]4O)cc13)[C@H](O)C2)c1cc(O)c(O)c(O)c1	150340938	TUJOKWPTOVJHLY-OOEMVRCCSA-N	868.709	3.474	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(I)c1OC(C)=O	408760737	FGEAFETWYIIXLB-SXGWCWSVSA-N	566.373	3.455	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(I)c1O	408903016	NSXKZLGCVFITSL-WUXMJOGZSA-N	558.082	3.334	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1O	409010266	BLEZDWYWPPCLNA-VGOFMYFVSA-N	508.337	3.454	10	40	KGCB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3Oc3ccc([N+](=O)[O-])cn3)C2=O)o1	409397984	AQXFBTADEMNREC-ZDLGFXPLSA-N	507.459	3.321	10	40	KGCB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1	408690975	XMOTZHTYEXWULU-VXNXHJTFSA-N	518.566	3.298	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	409021399	FQGWOYXYNCPWEO-QYAMMSNYSA-N	600.491	3.090	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OC(=O)c1cccc(OC)c1	97964741	GVOSALWPVGIFEP-MPZQNCSBSA-N	542.595	3.324	10	40	KGCB	
COc1ccc(N2CCN(C(=S)NC(=O)c3cccc(I)c3)CC2)c([N+](=O)[O-])c1	105303576	SUEAWAYZOQYXTE-UHFFFAOYSA-N	526.356	3.045	10	40	KGCB	
CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	408819126	YHTGXOAUFQMADP-OQLLNIDSSA-N	550.305	3.152	10	40	KGCB	
COc1cc(NC(=O)COC(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)c(C)cc1[N+](=O)[O-]	102937953	MCPBZSGQXRYQHU-UHFFFAOYSA-N	521.529	3.275	10	40	KGCB	
COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1	408877908	XYGPLLAFZXYBHZ-LPYMAVHISA-N	503.511	3.309	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(I)c1O	408900861	YEJCZMZTQJDVCA-RIYZIHGNSA-N	508.268	3.071	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCCOc1ccccc1	20206028	NLGQUOFASYVSEU-YHBINRDGSA-N	514.585	3.164	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OC(=O)c1cccs1	101396594	NNCZCKLMESQULP-ANVLOLRKSA-N	518.598	3.376	10	40	KGCB	
O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/Nc1ccc(S(=O)(=O)CCO)cc1	408534260	QADQLQMZHIVMIK-KOEQRZSOSA-N	549.649	3.499	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1	19940911	DPEIOICCMOHQPB-HOFKKMOUSA-N	529.645	3.231	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	100334461	UYAPRZNKCXVOPG-CUDYFHFOSA-N	521.559	3.312	10	40	KGCB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1	100354167	SQICXDJWXFFQFP-HHHXNRCGSA-N	541.612	3.475	10	40	KGCB	
CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1	408690972	XMOTZHTYEXWULU-HJOGWXRNSA-N	518.566	3.298	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC	409058332	NURKYIXGPOHENW-LWUPDDLQSA-N	598.519	3.406	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1	19940335	UCGXTNYNJSOBDU-IGKIAQTJSA-N	529.645	3.231	10	40	KGCB	
COc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)cc2)cc1	20207400	GSGGLUXRNRBNMJ-FIUAZEGQSA-N	512.569	3.314	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1O	100235462	RMEGPUVYXQNHTJ-WUXMJOGZSA-N	514.728	3.490	10	40	KGCB	
CC[C@@H]1CCCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O	100850846	RVOHPGJKAIYRBA-FUEBIDMXSA-N	532.713	3.160	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCc1cccc(C(=O)O)c1	408904163	FTNUWECCPLBUBS-UHFFFAOYSA-N	519.373	3.334	10	40	KGCB	
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408968451	YXXXDQLJHAPSHB-UDWIEESQSA-N	543.399	3.170	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1OC(=O)c1ccccc1	41083997	GHYKAWYGHILPBM-YZQMTWDLSA-N	512.569	3.316	10	40	KGCB	
OCCN(CCO)c1ccc(C(Cl)(c2ccc(Cl)cc2)c2ccc(N(CCO)CCO)cc2)cc1	16401200	AUXWTORBMDGIMZ-UHFFFAOYSA-N	519.469	3.453	10	40	KGCB	
COc1ccc(N2CCN(c3cc(N4CCN(S(=O)(=O)c5ccccc5)CC4)ccc3[N+](=O)[O-])CC2)cc1	33355328	DWUHSWXKZJNQCV-UHFFFAOYSA-N	537.642	3.441	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCCOc1cc(C)ccc1C	41077954	SIYORVVIPZPOEG-UHFFFAOYSA-N	505.390	3.447	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(Cl)c1OC(=O)c1ccccc1	97964482	FHHCNYYTTZTNSW-JXFDPVBFSA-N	518.960	3.189	10	40	KGCB	
CCCCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409385565	AMUVCKPRIBMNDZ-NPJIAGGLSA-N	544.677	3.381	10	40	KGCB	
COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(OC)c(Br)c3)CC2)c([N+](=O)[O-])c1	8832689	APNFIHFYAKJZGK-UHFFFAOYSA-N	509.382	3.211	10	40	KGCB	
COc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)cc2)cc1OC	101396835	TWNODYCPOPFJHF-MPZQNCSBSA-N	542.595	3.323	10	40	KGCB	
COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@H]2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@H]1O)N2C)OCO4	257513007	PKVRCIRHQMSYJX-LXDLICKRSA-N	761.850	3.413	10	40	KGCB	
CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(N/C=C3\C(=O)NC(=O)N(c4ccc(Br)c(C)c4)C3=O)cc21	408532389	MNCLKOYKCZOVBN-SDNWHVSQSA-N	557.361	3.401	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)ccc3OCC(N)=O)C2=O)cc1OCC	409226563	UVAPQMCEZRZDDV-GZTJUZNOSA-N	501.923	3.058	10	40	KGCB	
CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	20150743	SIDNEXDYTQIFQG-TVQWTUMOSA-N	507.587	3.076	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	100762481	NNRHGCKKLATGHX-JWGURIENSA-N	551.694	3.186	10	40	KGCB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)C1=O	102988858	CWDCATVFSHWDRA-GDLZYMKVSA-N	564.664	3.155	10	40	KGCB	
NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Br	409219723	UFSPBLLTLXSURI-VZUCSPMQSA-N	513.131	3.286	10	40	KGCB	
Cc1cc(C(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	2726066	DLSFAAPOBRODJP-YIOSKMQZSA-N	556.681	3.172	10	40	KGCB	
COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c1	8870449	RAYJIXFHEISHKR-SFHVURJKSA-N	505.467	3.377	10	40	KGCB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1OC	70704615	SJXHNPWXFTVMHO-ZEMURAQMSA-N	592.048	3.283	10	40	KGCB	biogenic
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3cn(Cc4ccc5c(c4)OCO5)c4ccccc34)C(=O)N=C2S1	97964724	QDGGXBDOKVBIEJ-CGQRCSLRSA-N	521.580	3.430	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	409177778	HBQDZQCDAWXZGC-UHFFFAOYSA-N	543.617	3.396	10	40	KGCB	
Cc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	9261624	PQDGLHNQLVOOFC-JAIQZWGSSA-N	515.016	3.226	10	40	KGCB	
COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)cc1	100359213	YBNPCDFAPKTLHP-UCQKPKSFSA-N	525.517	3.162	10	40	KGCB	
N=C1Nc2nc3ccccc3n2[C@H](c2cc(I)cc(I)c2O)N1	575442894	GJWFJVCBRWSUCL-CYBMUJFWSA-N	531.095	3.448	10	40	KGCB	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)s1	17414006	RHZVORXWIUUIJZ-WJDWOHSUSA-N	532.991	3.134	10	40	KGCB	
CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	22247745	ZJVNHGLBDXRXAD-MHZLTWQESA-N	523.655	3.332	10	40	KGCB	
Cn1c(=O)n(C)c2cc(N3CCCCC3)c(N/C=C3\C(=O)NC(=O)N(c4ccccc4Cl)C3=O)cc21	408531615	KXXQWEFNNXTNBP-CCEZHUSRSA-N	508.966	3.100	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1O	408890997	JQDMWIUSXGKORQ-WUXMJOGZSA-N	543.111	3.434	10	40	KGCB	
COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)cc4)c(=O)n32)c1	409058577	SSQJNKOKMARQFL-GTWFGUSFSA-N	533.650	3.032	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	8686549	WTMWKYNQHHHWNA-WJDWOHSUSA-N	503.949	3.176	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	59418537	LYBYYTXEONRLNH-QKSFETHESA-N	521.639	3.272	10	40	KGCB	
CC[C@H](C)N1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S	16750911	MSXIFRCOKYQEKV-FJSNCCPHSA-N	501.678	3.137	10	40	KGCB	
COc1ccc(CN2C(=O)/C(=C/c3c(N4CCOCC4)nc4ccc(C)cn4c3=O)SC2=S)cc1	2227249	PYKXWSVKSLKWMB-MOSHPQCFSA-N	508.625	3.250	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(I)c1OC	16362860	HWHIVKDZLMMRLW-MDWZMJQESA-N	508.337	3.448	10	40	KGCB	
CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1	100863820	KMMXXPLZYPDHQU-RGEXLXHISA-N	539.639	3.276	10	40	KGCB	
Cc1cc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(O)cc3O)C2=O)ccc1Br	408759220	ZYHDCSKCHHHEMJ-VZUCSPMQSA-N	543.111	3.440	10	40	KGCB	
Cc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1	41077675	CKMNJCLROQWYSG-GKKSZPRESA-N	506.953	3.277	10	40	KGCB	
COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	96114572	BTDTVTLQEHMGRN-ZDUSSCGKSA-N	510.451	3.397	10	40	KGCB	biogenic
O=C1NC(=O)C(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)N1	98002696	GMHJHACILNQAPC-UHFFFAOYSA-N	574.112	3.224	10	40	KGCB	
CCOCCCN1C(=O)/C(=C\c2c(N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)nc3ccccn3c2=O)SC1=S	103956554	PQQNBBHMEOXZCI-LAAKUTDTSA-N	563.705	3.108	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2789080	NTDMANYJGZWZOT-YOURIZNBSA-N	526.014	3.246	10	40	KGCB	
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(N4CCOCC4)cc3)Oc3ccccc32)cc1	10113419	OPVFZGQFRXOMGF-AREMUKBSSA-N	507.612	3.104	10	40	KGCB	
Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(=O)O)c(I)c3)C2=O)c1	408769697	ZOERYLAGJMGXAR-AWNIVKPZSA-N	632.148	3.334	10	40	KGCB	
CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(N4CCOCC4)cc3)c2=O)=N1	409055338	KYHOHKDPAWHFNR-XIJDOWMKSA-N	547.677	3.424	10	40	KGCB	
Cc1cccc(NC(=O)COc2c(Br)cc(Br)cc2C=C2C(=O)NC(=S)NC2=O)c1	409254013	WEXUNAVYCXYEQZ-UHFFFAOYSA-N	553.232	3.452	10	40	KGCB	
CC(C)COC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)OCC(C)C)C2=O)SC1=S	8398865	SSQZRYROSULBKO-FOCLMDBBSA-N	518.704	3.097	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1	16740700	PERGYSVAUZMIST-VOSMRYOYSA-N	513.566	3.466	10	40	KGCB	
O=c1cc(-c2cc3cc(Br)ccc3oc2=O)c2ccc(O)c(CN3CCN(CCO)CC3)c2o1	19370164	VURIFMSHLHWWGD-UHFFFAOYSA-N	527.371	3.144	10	40	KGCB	biogenic
CCOC(=O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3ccc(OC)cc3)C[C@@H]2C(=O)O)SC1=S	256055716	QOOZPCMJFAONIQ-PWTJDBJKSA-N	539.635	3.434	10	40	KGCB	
O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1O	409057528	PQCZXFACDJGKCL-LFYBBSHMSA-N	511.082	3.492	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccccc4OC)c3)C2=O)cc1	409381037	RCBDKJRIEVTTQK-QNGOZBTKSA-N	529.505	3.166	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(F)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	97947271	UGQHBIVTHXZKOQ-PGMHBOJBSA-N	539.658	3.316	10	40	KGCB	
COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	103920093	FIBRNPQRXCWNJJ-KQWNVCNZSA-N	538.561	3.377	10	40	KGCB	
CCc1nnc(NC(=O)c2ccc(N/C=C3\C(=O)NC(=O)N(c4c(C)cc(C)cc4C)C3=O)cc2)s1	408526560	CLVFNKXJOZIIIZ-LDADJPATSA-N	504.572	3.857	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1	408919358	WVPYPPSZBUANCT-OVCLIPMQSA-N	518.389	3.040	10	40	KGCB	
CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccccc4F)cc3)C(=N)N21	20207412	WXBBUSOILBBCGB-NPTXWNCJSA-N	500.533	3.445	10	40	KGCB	
COc1ccc(CN2C(=O)/C(=C/c3c(NCCCN4CCOCC4)nc4ccccn4c3=O)SC2=S)cc1	97946380	ARSSGMYXYYFOFL-XLNRJJMWSA-N	551.694	3.239	10	40	KGCB	
CC(=O)[C@H](/N=N\c1ccc(S(=O)(=O)N[C@H]2NCC[C@@H](C)N2)cc1)C(=O)Nc1cccc2ccccc12	104123903	QFPFGDPWGJVJJQ-ZRHJESNESA-N	508.604	3.053	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)c(Br)c1O	408955970	VJSVJYIFKPJLDQ-ONNFQVAWSA-N	540.120	3.321	10	40	KGCB	
COc1ccccc1NC(=O)COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	409381148	DDBYSIXAMGTRCR-RGEXLXHISA-N	516.466	3.287	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2	16020222	KVUTYLUNMAELQE-NLPMMIMISA-N	517.969	3.223	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC	97962148	RVORFJNPSONXDR-MHWRWJLKSA-N	584.413	3.398	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1cccc(C)c1	97964404	YJAADXLAOZPUIO-LCQIMXFNSA-N	528.612	3.473	10	40	KGCB	
COc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1[N+](=O)[O-]	6142801	NOOGNXVJWVNPTJ-QGZVFWFLSA-N	520.438	3.276	10	40	KGCB	
CCOc1ccccc1N(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	10113322	XIXCQIGMBGYABK-UHFFFAOYSA-N	509.628	3.434	10	40	KGCB	
N=C1/C(=C/c2ccc(OCCOc3ccccc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12	9210250	OXRWLEIHGQYPGU-FWMAWXJYSA-N	519.583	3.012	10	40	KGCB	
CC(C)Oc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)cc1	230465497	VGVZSGMHAJTDCN-OAQYLSRUSA-N	503.555	3.479	10	40	KGCB	
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(O)c(I)c1	408965289	VHQNXPMFXTZNLL-WUXMJOGZSA-N	513.085	3.426	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3cc(I)c(OC(C)=O)c(OC)c3)C(=O)NC2=S)cc1	408761576	GGMHUEZLVPSBMI-NVNXTCNLSA-N	552.346	3.065	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)O	408771681	AOESRAXCRGHJQV-OVCLIPMQSA-N	503.305	3.286	10	40	KGCB	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)CC3)CC2)cc1	409367113	FKVFXSGFYXVQGG-UHFFFAOYSA-N	508.040	3.107	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(Cl)c1OCCOc1ccccc1	97964425	ZKEMEODJFFUCOR-WTZVULCFSA-N	535.003	3.428	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(Cl)c4)C3)CC2)cc1	409387647	AUWTVFNOXOKRKK-GOSISDBHSA-N	508.040	3.107	10	40	KGCB	
CCOc1ccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)cc1	9281447	MWJJMVOHFBIDAS-RWYGKYMDSA-N	520.615	3.361	10	40	KGCB	
CCOc1ccc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1	1817833	WEBOKEGMURHITG-UHFFFAOYSA-N	541.586	3.224	10	40	KGCB	
CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4cccs4)c(Br)c3)C(=N)N21	101394706	RFMYWFGSFXMSQY-IHCXJTTMSA-N	539.414	3.351	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1	6135835	QRPNLZFWWNAJIE-QFIPXVFZSA-N	506.632	3.337	10	40	KGCB	
COc1cc(NS(=O)(=O)c2ccc(N/C=C3/C(=O)N(c4ccc(C)cc4)N=C3C)cc2)nc(OC)n1	8575654	FYQZZMRDXPWNAS-XSFVSMFZSA-N	508.560	3.322	10	40	KGCB	
O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1ccc(Br)cc1	408690762	WPNIZYRSAOLWHX-QHAWAJNXSA-N	511.372	3.493	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccccc1C	41077764	LRBWAAWLOYDEEE-YXBAXSDQSA-N	514.585	3.083	10	40	KGCB	
N=C1/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12	101128843	SOTQEQWIYAARIK-YJFMCDHMSA-N	534.554	3.042	10	40	KGCB	
CCCCOC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)OCCCC)C2=O)SC1=S	8691452	SPIRDYZRVYNZQQ-FOCLMDBBSA-N	518.704	3.385	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccc(C)cc1	20206232	VUHWNSHGDWACJO-MLDLNWIHSA-N	512.569	3.234	10	40	KGCB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	33356983	AIZBGKGPPSZVBG-OOWIMERYSA-N	598.660	3.066	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3ccccc3OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)NC2=S)cc1	408764924	NVBDXXONZNDHBO-ZHZULCJRSA-N	539.547	3.202	10	40	KGCB	
COC(=O)COc1cc(Br)c(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OC	409123969	INDGFGFIUAIHIE-MFOYZWKCSA-N	505.346	3.410	10	40	KGCB	
COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccco1)C2=O	106022210	APKNBAPUWCMAJD-LIKDZFNVSA-N	520.636	3.383	10	40	KGCB	
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(I)c(O)c(I)c1	408846300	JHQCUOYSWDSGDB-VZUCSPMQSA-N	578.075	3.407	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(OC)cc4)c3)C2=O)cc1	409377395	HTWZQWNFQFYUID-HAHDFKILSA-N	529.505	3.166	10	40	KGCB	
Cc1nn2c(=O)cc(COc3ccc(/C=C4/C(=N)N5N=C(c6cccnc6)SC5=NC4=O)cc3)nc2s1	97964818	LHHJBMIFRJQCQL-VDCQQBIESA-N	528.579	3.101	10	40	KGCB	
Cc1ccc(CN2C(=O)/C(=C/c3c(N4CCC(C(N)=O)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1	100930180	CLVBULJXQQZTLV-STZFKDTASA-N	533.679	3.414	10	40	KGCB	
O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	408960653	HPPXGICBHLHVTE-UDWIEESQSA-N	553.438	3.094	10	40	KGCB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1ccccc1F	409388306	TXYPJOJLTMOBON-PDGQHHTCSA-N	534.456	3.426	10	40	KGCB	
O=C(O)c1ccccc1S(=O)(=O)Nc1nc(-c2csc(NS(=O)(=O)c3ccccc3C(=O)O)n2)cs1	104841580	ZSKHJDNBCLQCQC-UHFFFAOYSA-N	566.620	3.265	10	40	KGCB	
COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@H]2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@@H]1O)N2C)OCO4	150354922	PKVRCIRHQMSYJX-GTQRQBJRSA-N	761.850	3.413	10	40	KGCB	
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccc(C(=O)O)cc1	223143742	PUQWUJACXIWWBE-LOSJGSFVSA-N	505.644	3.492	10	40	KGCB	
CCC(C)(C)NC(=O)[C@@H](c1ccc(N(C)C)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N	6077418	FFBSLIWFNHMLOB-HXUWFJFHSA-N	512.636	3.172	10	40	KGCB	
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\Nc1ccc(C(=O)N2CCOCC2)cc1	13615046	SAIBWYVWYPZEQV-ZHZULCJRSA-N	516.339	3.482	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	408912007	PKVGDTBRESKIKL-CXUHLZMHSA-N	579.416	3.272	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1	409074835	SJDOELMPILRRDS-XSFVSMFZSA-N	537.506	3.428	10	40	KGCB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)CC1	29747450	FKXOZWMCMFDTPP-UHFFFAOYSA-N	547.589	3.177	10	40	KGCB	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cc(Cl)ccc4OC)CC3)CC2)cc1	408590723	KQHHCNDXLBAMEB-UHFFFAOYSA-N	508.040	3.107	10	40	KGCB	
COc1cc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc(I)c1O	100321127	NTOMGHZCMHRMEV-SDQBBNPISA-N	562.101	3.071	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)C2=O)cc1	408812399	MWLHJBGUMOHIQM-OQLLNIDSSA-N	503.305	3.309	10	40	KGCB	
COc1cc(C(=O)NN2C(=O)/C(=C3\C(=O)Nc4cc(Br)ccc43)SC2=S)ccc1O	2299172	UQNWKUFWMYEWIJ-CCEZHUSRSA-N	506.359	3.032	10	40	KGCB	
Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1	40221217	ZJQHDKWLHHIICK-PWDRBQJJSA-N	513.622	3.184	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	409055863	LGJYXONJOCBNDR-UHFFFAOYSA-N	531.675	3.385	10	40	KGCB	
COc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2Cl)cc1	97964424	CYTYQMLBBRGSDC-MLDLNWIHSA-N	535.003	3.428	10	40	KGCB	
CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccc5c(c4)OCO5)c(Cl)c3)C(=N)N21	101394932	WKDICADGGAOAGP-IGSQJFRCSA-N	518.960	3.269	10	40	KGCB	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	299817386	AKBQIUPJJGKPLY-KDMVNNIRSA-N	858.714	3.301	10	40	KGCB	biogenic,in-vitro
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)cc4)c(=O)n32)cc1	409069284	MGFYTMQCUGPCRW-HPFVHPJRSA-N	547.677	3.422	10	40	KGCB	
CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)cc4)c(=O)n32)cc1	409069290	MGFYTMQCUGPCRW-WHNPURCTSA-N	547.677	3.422	10	40	KGCB	
CCc1ccc2c(c1)[C@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	101317128	JAPCGIDKDUYKKT-XOSJJEKJSA-N	531.996	3.477	10	40	KGCB	
COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(Cl)cc3Cl)CC2)cc1	101341352	PNYWDEKFVDJRHT-UHFFFAOYSA-N	543.455	3.120	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCC(=O)O	103858845	SONHZJDFAYWZHB-AWNIVKPZSA-N	601.147	3.192	10	40	KGCB	
COC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	103859710	BRJMGVVEPFXKTM-OQLLNIDSSA-N	538.148	3.430	10	40	KGCB	
O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/Nc1cc2nc(O)[nH]c2cc1N1CCN(c2ccccc2)CC1	408526251	AMJDOWAAGVKYOD-ZBJSNUHESA-N	551.607	3.212	10	40	KGCB	
CCOCCCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@@H](C)C3)nc3ccc(C)cn3c2=O)SC1=S	9272567	RMKRIMGGNARMGN-WJSVYJGMSA-N	502.662	3.244	10	40	KGCB	
O=C1/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	97946646	GQSIOJMGQLMUCL-ZOLHPDHPSA-N	591.715	3.126	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCC(=O)O	409053305	BVDZESCFIUWDMT-FYJGNVAPSA-N	502.479	3.404	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	409060702	UAWBENNWMKYYPC-GVMLUORFSA-N	563.676	3.424	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4ccc(OC)cc4[nH]c3=O)c3nnnn3Cc3ccccc3)CC2)cc1	6136643	NZQFRMVUAZGRCR-NDEPHWFRSA-N	537.624	3.492	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCc1ccccc1F	20205821	CEJSLDASMLIQST-WTZVULCFSA-N	502.549	3.425	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	107429048	VDSVRZAHYCCOIG-PZDOZLBDSA-N	572.481	3.341	10	40	KGCB	
Cc1cccc(NC(=O)COc2c(Br)cc(C=C3C(=O)NC(=S)NC3=O)cc2Br)c1	409261823	DGOBFRXXWBJWNV-UHFFFAOYSA-N	553.232	3.452	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1C	409263638	NHPWEGBCVCTJCZ-UHFFFAOYSA-N	563.348	3.074	10	40	KGCB	
COc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1	409386980	PNANPVGPKYKTCM-MOSHPQCFSA-N	516.466	3.287	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1	19940987	XCUMOWSHSDKMQI-HOFKKMOUSA-N	529.645	3.231	10	40	KGCB	
Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1	26840907	ZJQHDKWLHHIICK-GYZOOYGHSA-N	513.622	3.184	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCc1ccc([N+](=O)[O-])cc1	101394900	OBRRAUTWFWIDSN-HRIUQOHOSA-N	529.556	3.194	10	40	KGCB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	922688	RMVVTGIEIWBRKI-FREGXXQWSA-N	572.641	3.477	10	40	KGCB	
CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	101572409	ONVSTDZDVBWLFL-OYIYJACGSA-N	620.485	3.278	10	40	KGCB	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(I)c3O)C2=O)c1	408895773	FQEIKIPIHCTZDZ-VGOFMYFVSA-N	507.240	3.188	10	40	KGCB	
CN1C(=O)/C(=C\c2cc(I)c(O)c(I)c2)SC1=S	11666942	OYRRLAANILCDBO-XBXARRHUSA-N	503.124	3.432	10	40	KGCB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2	33356986	AIZBGKGPPSZVBG-NJHZRGNWSA-N	598.660	3.066	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12	103100310	WNMHNRITQQQSKE-HKWRFOASSA-N	553.641	3.145	10	40	KGCB	
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(N5CCOCC5)cc4)c(=O)n32)cc1	409051431	CKBIZSIENSFVCK-OGRZUZBBSA-N	533.650	3.032	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1	408886689	IGICHRVKHIHKOH-DEDYPNTBSA-N	507.480	3.337	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3CCC4(CC3)OCCO4)nc12	97962768	NKFJCHGWRAXDGR-XMHGGMMESA-N	524.624	3.341	10	40	KGCB	
COCCCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4F)CC3)nc3ccccn3c2=O)SC1=S	100871294	WZIYRBJUKWELHM-FXBPSFAMSA-N	539.658	3.398	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N\c1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1	104090539	DGXPIBLIIXYUQP-TZFALNRWSA-N	513.561	3.066	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I	408956499	XPONIAXFFXVZBT-WLRTZDKTSA-N	690.184	3.233	10	40	KGCB	
CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	408969475	OFGLOGIFSQEAJQ-UHFFFAOYSA-N	537.388	3.358	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2304177	XUAVMRATEMCPNN-BDPRQDHOSA-N	520.655	3.448	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	6354095	BBNFIQGZUVIZCO-FGGAIWKESA-N	573.456	3.469	10	40	KGCB	
CCOC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC	103850047	RSQSXLJXGHZMLG-OVCLIPMQSA-N	521.295	3.205	10	40	KGCB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC(=O)OC)c(OC)c3)C2=O)cc1	408981594	BVFTVTDPXMJCGI-SXGWCWSVSA-N	517.332	3.238	10	40	KGCB	
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1	8819600	XESBPRAXHMQRSJ-WQRHYEAKSA-N	500.554	3.497	10	40	KGCB	
CS(=O)(=O)C1=NN2C(=N)/C(=C/c3cn(Cc4ccc5c(c4)OCO5)c4ccccc34)C(=O)N=C2S1	41077873	SQTIWVPVWJSYCZ-LEJACGOASA-N	507.553	3.040	10	40	KGCB	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1C	100894617	GAFGLXLTUODBLK-NFFVOIMASA-N	541.676	3.047	10	40	KGCB	
O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cc(Br)c(I)o1	408953865	QHWHWKWGLWZQQV-BJMVGYQFSA-N	505.037	3.452	10	40	KGCB	
CCOC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	408954686	SGOSVTOZLLVBKH-VIZOYTHASA-N	561.341	3.185	10	40	KGCB	
CCOCCCN1C(=O)/C(=C/c2c(N3CCC(C(=O)OCC)CC3)nc3ccccn3c2=O)SC1=S	100860973	ILKGGINQQACXOT-MNDPQUGUSA-N	530.672	3.102	10	40	KGCB	
COc1ccc(/C=C2/C(=O)N=C(O)N(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O	97969756	NHTLLWRWIPZFIF-MTJSOVHGSA-N	571.542	3.388	10	40	KGCB	
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\Nc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)n2C	408535467	SUNSPOXMEWVZEU-UVTDQMKNSA-N	532.298	3.108	10	40	KGCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1OC	2110430	YYYRHORPWVAFHM-KJPLNJQOSA-N	525.652	3.103	10	40	KGCB	biogenic
O=C1/C(=C/c2c(NC[C@@H](O)c3ccccc3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	9424773	ZNGFGGUNGCIFEZ-LJBWOGQWSA-N	508.625	3.220	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)cc(Br)c3OCC(N)=O)C2=O)cc1C	409253223	AXVHRKPWEWOPQA-CHHVJCJISA-N	551.191	3.359	10	40	KGCB	
N=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12	9281409	VIFLKBMBVPXIFY-XGCFFSCVSA-N	507.547	3.273	10	40	KGCB	
CN(C)S(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1	26841181	ABILUEZMYWTZOJ-JWGURIENSA-N	523.640	3.092	10	40	KGCB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	70699998	FVIYMFLSCLYVDO-YXRRNMOASA-N	582.558	3.230	10	40	KGCB	biogenic
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(=O)O)c(I)c3)C2=O)cc1	408782736	YRMIUWJIEQCKNQ-AWNIVKPZSA-N	585.148	3.492	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccc(OCc4ccccc4)cc3)S(C)(=O)=O)CC2)cc1	14153452	JIXRZZWEFNVEIO-UHFFFAOYSA-N	509.628	3.389	10	40	KGCB	
O=C(/C=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1	105394246	XVEOGSHTHBWJCU-KRXBUXKQSA-N	533.507	3.294	10	40	KGCB	
O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(I)c(O)c([N+](=O)[O-])c1	408723272	SLANBSAAEYYESV-NYYWCZLTSA-N	529.699	3.390	10	40	KGCB	
CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)cc3)C(=N)N21	20207403	BMVFYLPRGMQVOS-NTGVFVDKSA-N	500.533	3.445	10	40	KGCB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)cc1	100336639	SJFBXCSIQNKDBS-AKGWNBJDSA-N	611.703	3.296	10	40	KGCB	
CCOC(=O)COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)ccc1OC	409205050	NQRDJESBPZRREG-UNOMPAQXSA-N	502.570	3.192	10	40	KGCB	
CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC	103844626	SAXWCBDGEOJGJA-MLPAPPSSSA-N	536.278	3.094	10	40	KGCB	
CCC(C)(C)NC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6077458	CSSADGJWFLWUIB-QHCPKHFHSA-N	566.684	3.354	10	40	KGCB	
COc1c(I)cc(I)cc1/C=C1/SC(=S)N(CC(=O)O)C1=O	33353007	VCMVYNVAHQOREB-YCRREMRBSA-N	561.160	3.190	10	40	KGCB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1	101593268	QCWJBNRDIMBYET-ZFASCNIYSA-N	561.978	3.153	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(I)c1OC(C)C	408956872	YWYWVMPHEYDMNV-MKMNVTDBSA-N	550.305	3.482	10	40	KGCB	
CC(C)n1nccc1C(=O)N1CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C(=O)N(C)CC1	643588993	OILUCBZSAFPYMJ-UHFFFAOYSA-N	531.657	3.498	10	40	KGCB	
COc1cc(/C=C2\SC(=S)N(C(C)C)C2=O)cc(Br)c1OCC(=O)N1CCOCC1	409255410	KDLLJKFGRJKLIF-YBEGLDIGSA-N	515.451	3.305	10	40	KGCB	
O=C1C[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1	108451442	QZGBNAQGSSACAS-GFCCVEGCSA-N	543.440	3.294	10	40	KGCB	biogenic
COC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	408781126	APSZZKXRVQTJHZ-VGOFMYFVSA-N	523.723	3.329	10	40	KGCB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(N4CCOCC4)cc3)c2=O)=N1	409059492	RPEJIQISYMKKTL-QTTRZTASSA-N	561.660	3.144	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN3CC[C@H]4NC(=O)[C@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@H]4C3)CCOCC5)CC2)cc1	2037879414	VOHRXPOVLHIOQP-AOTRTPDYSA-N	643.829	3.025	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	3663534	NAPBMVHUBYICIE-WLJFKGHSSA-N	542.455	3.332	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101673511	AJFGSRGPRBRSGY-ZFASCNIYSA-N	561.978	3.096	10	40	KGCB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N[C@H]1c1ccc(N(C)C)cc1	408730267	GPTSFZOEFFURKH-FCKOQQNDSA-N	507.612	3.078	10	40	KGCB	
CCc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)NC1=S	409381631	VCUVYAPEJZSYJQ-QGOAFFKASA-N	558.454	3.080	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1	19940833	VNJCHFJZUBZSPG-IGKIAQTJSA-N	529.645	3.231	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)cc1	19940912	DPEIOICCMOHQPB-YIXXDRMTSA-N	529.645	3.231	10	40	KGCB	
O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	408959976	BISSZPFCKOBCLF-SFQUDFHCSA-N	527.364	3.473	10	40	KGCB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409095820	DJOXQNMHUPGFQF-MKWGYRPRSA-N	534.682	3.187	10	40	KGCB	
COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccccc4O)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1	1548888906	BXYRYHLMUOAGPW-VPUSJEBWSA-N	607.729	3.125	10	40	KGCB	
CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)CC1	8827827	OYVNLTPELPFRMT-UZYVYHOESA-N	505.669	3.280	10	40	KGCB	
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3cccs3)C[C@@H]2C(=O)O)SC1=S	256055355	CVPMUAPDSOLFIK-OUXIGPNZSA-N	515.638	3.487	10	40	KGCB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)cc1OC	6135922	OYDCYICPYFSYMR-XMMPIXPASA-N	566.684	3.354	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCO3)cc1	6135940	BRBQYWLVKRDHOC-XMMPIXPASA-N	564.668	3.456	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)cc(I)c1O	409133192	MWZVVLOPPLYAAU-NTUHNPAUSA-N	508.337	3.454	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1Cc1cc(C)cc(C)c1	408870941	XNMJHWSZOOLZGE-UHFFFAOYSA-N	506.365	3.422	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1cc(C)cc(C)c1	408892070	ANOIJSRDYIJNHR-UHFFFAOYSA-N	506.296	3.245	10	40	KGCB	
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c(OS(=O)(=O)c2ccc(C)cc2)c1	408894523	IMFWKARZZANCEY-FYJGNVAPSA-N	508.508	3.143	10	40	KGCB	
CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1I	408916561	FIJFUJJTGFYWSD-DHDCSXOGSA-N	554.337	3.204	10	40	KGCB	
COc1ccc(OCCn2cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)c3ccccc32)cc1	101393814	ZNMZQDCDZMHTMG-QGUUBAPPSA-N	523.596	3.350	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1	409226974	WSUGRFVOXAVUDZ-FYJGNVAPSA-N	501.495	3.393	10	40	KGCB	
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	2148853	ZYIYMZJIFUFNOH-JUTHHCEFSA-N	572.481	3.254	10	40	KGCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)O)C2=O)cc1OC	8870137	WNSOZWFYDHCKMF-HDAKKWKLSA-N	500.598	3.107	10	40	KGCB	
O=C1/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	97957680	XLYDFQUMTHDKSH-RZMOPNSYSA-N	547.706	3.397	10	40	KGCB	
COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3/C=C3\SC(=S)N(CCC(=O)O)C3=O)CC2)cc1	100762496	MSWYDYIREHPTPJ-QNGOZBTKSA-N	565.677	3.014	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1cccc(C)c1C	409260640	TWXUVNYRDHTJLZ-UHFFFAOYSA-N	563.348	3.074	10	40	KGCB	
CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)CC1	1446996	RFSVRMVGHCQFRK-IYWFSZBXSA-N	515.661	3.281	10	40	KGCB	
CCOc1ccc(N2C(=S)N[C@@H](c3ccc(N4CCOCC4)cc3)C(C(=O)N3CCOCC3)=C2C)cc1	13133954	MWGQQIZAHWOIMW-SANMLTNESA-N	522.671	3.491	10	40	KGCB	
NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(N4CCN(Cc5ccccc5)CC4)=NC3=O)o2)cc1	19927953	WTYCEMGKJOQGTN-XQNSMLJCSA-N	508.625	3.382	10	40	KGCB	
Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1	40221219	ZJQHDKWLHHIICK-BRYHAGSVSA-N	513.622	3.184	10	40	KGCB	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	2175504	XIEWIAHDQUIKGM-RGVLZGJSSA-N	559.467	3.335	10	40	KGCB	
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	6088983	FQJCVYDRJKPVJU-WJDWOHSUSA-N	503.949	3.176	10	40	KGCB	
CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(OC)cc2)CC1	20081086	SOBIEXJHSDWVPP-VWLOTQADSA-N	531.617	3.309	10	40	KGCB	
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1O	96221573	RLTONJMTKLLTQE-LBPRGKRZSA-N	508.435	3.446	10	40	KGCB	biogenic
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C/Nc1ccc(C(=O)N2CCOCC2)cc1	101128673	SAIBWYVWYPZEQV-XSFVSMFZSA-N	516.339	3.482	10	40	KGCB	
C[C@H](Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I)C(=O)O	409398411	ALQSQHOTMMPSPA-BNDQCTAISA-N	604.138	3.209	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(I)c1OCC	103844994	IOQYXUCGFNJYOR-VGOFMYFVSA-N	550.305	3.484	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(N)=O)c(Cl)c3)C2=O)cc1OC	409218858	HUICJWCTCOSJOH-VGOFMYFVSA-N	522.341	3.321	10	40	KGCB	
COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)c1O[C@@H](C)C(=O)O	409221602	STDFMADSACDFCX-XBUHWIKASA-N	503.305	3.284	10	40	KGCB	
CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)CC1	13597205	AMKGWSIIUACEEY-PGMHBOJBSA-N	521.668	3.246	10	40	KGCB	
CN(CCc1ccccn1)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCC3CC3)[C@@H](/C=C/CO2)C1	100035276	QJIQGBUJWGDUSH-AXJLXYLLSA-N	531.701	3.180	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N\c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	100334478	VJYGAMUOGKTXIL-MWFTZXFNSA-N	507.532	3.004	10	40	KGCB	
COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1	2078476	FFQOTTSRIBXWLV-HAHDFKILSA-N	515.522	3.420	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)cc1	19940834	VNJCHFJZUBZSPG-SHQCIBLASA-N	529.645	3.231	10	40	KGCB	
O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccc(N2CCOCC2)cc1	409143829	INUQWBWEMORCAH-HAVVHWLPSA-N	508.600	3.035	10	40	KGCB	
CSCC[C@@]1(C(=O)O)N[C@@H](c2cc(I)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	98003744	KRDVQZUTUDAXMY-KEXUJGGDSA-N	566.417	3.019	10	40	KGCB	
CC(=O)[C@H](/N=N\c1ccc(S(=O)(=O)N[C@H]2NCC[C@H](C)N2)cc1)C(=O)Nc1cccc2ccccc12	104123912	QFPFGDPWGJVJJQ-VAEQLHFISA-N	508.604	3.053	10	40	KGCB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	408968015	YOUQAUNVAMOCRO-UHFFFAOYSA-N	597.406	3.445	10	40	KGCB	
COc1cc(/C=C2/SC(N3CCN(C4=NC(=O)/C(=C\c5ccc(O)c(OC)c5)S4)CC3)=NC2=O)ccc1O	97944380	HXWHTENFBMLRKJ-JFMUQQRKSA-N	552.634	3.373	10	40	KGCB	
O=C1NC(=O)C(=Cc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1	103776477	DYDVBIWCXVDGLP-UHFFFAOYSA-N	525.109	3.448	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1ccc(Cl)cc1	97964486	SVHUWUWYKMASEI-WMYZHHRISA-N	518.960	3.189	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	100057342	NAPBMVHUBYICIE-IMEWXKHHSA-N	542.455	3.332	10	40	KGCB	
CN(CCc1ccccn1)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCC3CC3)[C@@H](C=CCO2)C1	958317652	QJIQGBUJWGDUSH-DQEYMECFSA-N	531.701	3.180	10	40	KGCB	
O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C/NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3	408533652	OSEUQPXSIUBXGD-KGENOOAVSA-N	502.486	3.359	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)C(=O)NC2=S)cc1	408853341	NWMIGOPSJJHTGU-CIAFOILYSA-N	519.535	3.330	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Br)c1OCC(N)=O	409224762	MKTRJEGLDYMRSX-MKMNVTDBSA-N	536.766	3.340	10	40	KGCB	
Cc1ccccc1NC(=O)COc1c(Br)cc(Br)cc1C=C1C(=O)NC(=S)NC1=O	409265763	OSEVXOHZLNYVOO-UHFFFAOYSA-N	553.232	3.452	10	40	KGCB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OCC(=O)Nc3ccccc3)C2=O)o1	409402514	WAKAADTUOHOAQA-BKUYFWCQSA-N	518.526	3.243	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1cccc(C)c1	101171852	SSXJJMSDBJLSQV-CCDSKFFISA-N	533.610	3.451	10	40	KGCB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245230468	SIDNEXDYTQIFQG-PVIBPIFHSA-N	507.587	3.076	10	40	KGCB	
O=C(O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br	408951823	MSHCADWNTXOHTE-QDEBKDIKSA-N	568.130	3.070	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(N)=O)c(Br)c3)C2=O)cc1	409218778	GYOIRNZLMGYBOE-VGOFMYFVSA-N	567.190	3.141	10	40	KGCB	
Cc1ccc2nc(NCCOCCO)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1	8771874	XEBXAFZLFNZZNT-LCJWNIEWSA-N	510.641	3.386	10	40	KGCB	
CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1I	59139423	UWUXMZJZVADLSX-UHFFFAOYSA-N	509.163	3.051	10	40	KGCB	
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccc(C(=O)O)c1	223143438	GRBJCZMIMJPBET-RPBOFIJWSA-N	505.644	3.492	10	40	KGCB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(N(CC)CC)cc4O)c(=O)n32)cc1OCC	408942159	WNSYIICPLOBHTF-MJRUJHQZSA-N	551.665	3.367	10	40	KGCB	
COc1ccc(N2CCN(CCNC(=O)CCc3nnc4n(CCc5ccccc5)c(=O)c5ccccc5n34)CC2)cc1	97986810	KCIXWXBLDSYXSQ-UHFFFAOYSA-N	579.705	3.167	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1	409039759	DIGNREQNLXAQHG-UHFFFAOYSA-N	518.389	3.088	10	40	KGCB	
COc1cc(/C=C2\N=C(c3ccccc3)N(C3=NNC4(C(=O)N3)c3ccccc3-c3ccccc34)NC2=O)ccc1O	1641981	VYWHZZHEZRDFNN-UQQQWYQISA-N	556.582	3.450	10	40	KGCB	
COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	96114571	BTDTVTLQEHMGRN-CYBMUJFWSA-N	510.451	3.397	10	40	KGCB	biogenic
COc1cc(/N=N/CC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)ccc1O	97981251	ZTJRILHHSFCEMH-ORIPQNMZSA-N	536.614	3.226	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\Nc3cc4c(cc3N3CCN(c5ccccc5)CC3)n(C)c(=O)n4C)C2=O)cc1	408531486	KPGQWSXIJDBKKO-HIXSDJFHSA-N	595.660	3.181	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)Nc1ccccc1	409049936	YVFONBAUBQZUNQ-UDWIEESQSA-N	516.466	3.287	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4OC)cc3)C2=O)cc1	409377488	IRWJCCICKJJKOI-QNGOZBTKSA-N	529.505	3.166	10	40	KGCB	
CCOCCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	12294120	FQYVKKKNTYIXGV-WKHYQZIASA-N	502.662	3.244	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccc(OC)cc3)S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	409073930	UTCCOTGFUXSZKI-UHFFFAOYSA-N	555.653	3.265	10	40	KGCB	
COCCCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccccn3c2=O)SC1=S	16741236	JWKACGKWADIRCY-UNOMPAQXSA-N	510.597	3.273	10	40	KGCB	
Cc1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1	97947177	NPAULUJYPVSVQS-LPGPRXSPSA-N	605.742	3.434	10	40	KGCB	
O=C(CN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1	1814511	WAQMHVNONNSMQL-ISLYRVAYSA-N	571.580	3.150	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C(=O)NC2=S)cc1	9311496	BHQYJWXGZAONSE-HMAPJEAMSA-N	508.625	3.135	10	40	KGCB	
COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c(OCC(=O)Nc2cccc(C)c2)c1	409045439	YLAMXUDDSCZGMC-LPYMAVHISA-N	501.495	3.393	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1c(Br)cc(S(N)(=O)=O)cc1Br	104090560	ZOMDCGVPJVGIFG-RTDLDRDPSA-N	573.223	3.277	10	40	KGCB	
COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	408771972	LZBHBNMKFFUFHV-VGOFMYFVSA-N	570.723	3.171	10	40	KGCB	
COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1	408777713	GRFPWGUHQLNEAX-KRFWEUHSSA-N	504.583	3.276	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2	16021632	SNQFSVOIYJLVRB-LIXUUISPSA-N	509.990	3.355	10	40	KGCB	
COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCc3c[nH]c4ccccc34)c3ccco3)CC2)cc1	56946172	FYZWYPVDBTWATI-AREMUKBSSA-N	515.614	3.108	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(N3C[C@H](C)O[C@H](C)C3)nc12	100761514	ZPZQEPFREMUJIB-XLSLOCCASA-N	530.672	3.463	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	101621271	NTDMANYJGZWZOT-KIHONOKQSA-N	526.014	3.246	10	40	KGCB	
O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cc(Br)c(I)o1	408952153	KNSAGNFTBGHTNT-VMPITWQZSA-N	505.037	3.452	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)C2=O)cc1	409224699	LISSSMGTBCEBJX-HZHRSRAPSA-N	513.506	3.466	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1C	409265980	IXRJXSDIWARYJP-UHFFFAOYSA-N	532.416	3.396	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100336415	YAXNYXZVJDILGI-AYWVHJORSA-N	570.650	3.338	10	40	KGCB	
Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(N/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)cc21	408526200	AZCNHFIOYZMYGB-PYCFMQQDSA-N	586.052	3.436	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1ccccc1	409046344	KFFBDAGBGDIFJE-DEDYPNTBSA-N	516.466	3.287	10	40	KGCB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1F	409384170	BRVISOJRBOKIIE-PDGQHHTCSA-N	505.458	3.224	10	40	KGCB	
CCOC(=O)[C@H](C)Oc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]	409401488	YREVFSCMSHQDMA-ZENNRRHLSA-N	504.293	3.149	10	40	KGCB	
COc1ccc(CN2C(=O)/C(=C/c3c(N4CCN(C)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1	2360712	ZHAVWVJRIDUCEA-QNGOZBTKSA-N	521.668	3.165	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2snc(C(N)=O)c2N)cc1	6135829	ZXIHPWPDHAWUQF-QHCPKHFHSA-N	538.649	3.472	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1	22247257	JABRZFLVFOMTDR-SANMLTNESA-N	523.655	3.251	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	408961802	NYGRSDCUOWHOBZ-WOJGMQOQSA-N	527.364	3.473	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)ccc1O[C@@H](C)C(=O)O	409020749	STXPOHPJNJTUSX-DGGAMASNSA-N	503.305	3.284	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4F)cc3)C2=O)cc1	409388957	YLLQFVYPSFVHIO-ZHZULCJRSA-N	517.469	3.296	10	40	KGCB	
CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)CC1	1480768	ZEGLRFCBMOYPQS-LSVCFVEQSA-N	500.646	3.474	10	40	KGCB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N3CCOCC3)cc2)cc1	100336624	SJFBXCSIQNKDBS-IUDBTDONSA-N	611.703	3.296	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	163724915	YTINOXGUPYJVEP-JCAJYURWSA-N	634.452	3.083	10	40	KGCB	
COC(=O)[C@H](C)Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	409400950	WIDVWBNVEHHCHW-KSSSLANASA-N	618.165	3.298	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(OC)c1OCCOc1ccccc1C	101394528	HUOSXTGWVAGERJ-HPFDFQMNSA-N	544.611	3.091	10	40	KGCB	
CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)CC)C2=O)CC1	1480766	ZEGLRFCBMOYPQS-SULWINFOSA-N	500.646	3.474	10	40	KGCB	
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)[C@H]1/N=N\c1ccc(S(=O)(=O)O)cc1	102252322	DWYWPBYWDAZKNX-DNTCVELPSA-N	507.333	3.362	10	40	KGCB	
COC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4OC)C3=O)c2C)c1	409224083	HKDKYINPHBSZIG-HYARGMPZSA-N	502.527	3.421	10	40	KGCB	
NC(=O)COc1c(Br)cc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	409263711	BSAPHECLFPITOD-MLPAPPSSSA-N	557.582	3.396	10	40	KGCB	
Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1-c1ccccc1	13148383	JEHNZQGXJBCONB-HXUWFJFHSA-N	511.600	3.299	10	40	KGCB	
CCOC(=O)c1ccc2c(c1)N(CCCS(=O)(=O)O)/C(=C/C=C1/SC(=S)N(CC)C1=O)N2CC	102491492	IWBSHHBVHCQTLZ-XOBNHNQQSA-N	525.674	3.393	10	40	KGCB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1	408904417	JDPHBFKVDQBOJY-UHFFFAOYSA-N	532.416	3.464	10	40	KGCB	
CCOC(=O)COc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC	408918847	PSAOFRJTIIPTOJ-NVNXTCNLSA-N	537.363	3.370	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1	6135833	MTDBXPKVTQAROG-QFIPXVFZSA-N	524.622	3.476	10	40	KGCB	
C[C@H](C(=O)OCC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)N1C(=O)c2ccccc2C1=O	12555430	DGQUANSRTZVJJE-CYBMUJFWSA-N	516.893	3.282	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCc4ccc(F)cc4)c(OC)c3)C(=O)N=C2S1	41084047	UNGZDVGXPXGYFZ-KMFLQCEESA-N	502.549	3.425	10	40	KGCB	
COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1	408785556	ZRKDDXFSIALGSZ-IBNIFWCESA-N	506.555	3.246	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCC(=O)Nc3ccccc3F)C2=O)cc1	409381783	WIIJDRXCZYBVPJ-RGEXLXHISA-N	517.469	3.296	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4cc(OC)ccc4[nH]c3=O)c3nnnn3Cc3ccccc3)CC2)cc1	6136634	QSXSSIHIJGLCMM-NDEPHWFRSA-N	537.624	3.492	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	6545066	BVHASTDTEGIKNB-LJJBLSSYSA-N	603.482	3.478	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1cccc(C)c1	408871680	ZYFDMWXKTQSETG-UHFFFAOYSA-N	522.364	3.492	10	40	KGCB	
COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1	408998461	QOSSSLQDOXPCFA-OENGVYFNSA-N	520.582	3.242	10	40	KGCB	
COC(=O)[C@H](CCSC)NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21	1616044620	ITIXBZNFZAHRFV-CPJSRVTESA-N	506.628	3.199	10	40	KGCB	
COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N/C=C1\C(=O)NC(=O)N(c2ccccc2OC)C1=O	408536787	YBGXKLYHHONIKV-OBGWFSINSA-N	522.539	3.083	10	40	KGCB	
O=C1[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccc(F)cc1	101317849	AIDJWWQNVDPMAL-HGXGVQFASA-N	521.932	3.054	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)O)o4)c(OC)c3)C(=O)NC2=S)cc1	409386755	XIAOUOXGGLYIEG-WOJGMQOQSA-N	508.508	3.405	10	40	KGCB	
Cc1cc(Br)c(N2C(=O)NC(=O)/C(=C/Nc3cc4c(cc3N3CCCC3)n(C)c(=O)n4C)C2=O)cc1C	408534812	RIDCRCQYENFZDA-SSZFMOIBSA-N	567.444	3.435	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(Br)cc1OCC(=O)O	408918215	HRJZPJOHQHVIBI-AUWJEWJLSA-N	523.336	3.282	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1C	409273029	UXQSKGUYJKFUKJ-UHFFFAOYSA-N	579.416	3.239	10	40	KGCB	
O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(I)c(O)cc1O	408721854	APOCTFSHCGFSBA-NYYWCZLTSA-N	500.701	3.187	10	40	KGCB	
CCOc1cccc(N2C(=O)/C(=C/c3cc(I)c(OC)c([N+](=O)[O-])c3)C(=O)NC2=S)c1	408739763	ADGJDSDQOOGVLZ-VGOFMYFVSA-N	553.334	3.438	10	40	KGCB	
COc1cccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2Cl)c1	97964420	JVDMUTIZQOSHFQ-KMFLQCEESA-N	535.003	3.428	10	40	KGCB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1	100080708	WPTSHIJTMDNUFU-UHFFFAOYSA-N	539.654	3.361	10	40	KGCB	
COc1cc2oc3c(c(=O)c2cc1OC)C(=O)c1c(ccc2cc4c(c(O)c12)C(=O)N1CCO[C@@]1(C)C4)C3=O	60183166	ORJRBJIJTSDUCG-LJAQVGFWSA-N	527.485	3.189	10	40	KGCB	in-vitro
COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	96114466	OIOQTEFBSLRSQN-CYBMUJFWSA-N	508.435	3.412	10	40	KGCB	biogenic
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1	409075426	YPPQIORIQBZJQO-UHFFFAOYSA-N	501.369	3.074	10	40	KGCB	
CCOc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC	9310592	XVOYZFVIOOYVFR-YBFXNURJSA-N	502.570	3.397	10	40	KGCB	
Cc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C(=O)NC2=S)c1C	409377811	JZYWMVLEDVITSC-LDADJPATSA-N	558.454	3.135	10	40	KGCB	
Cc1ccc2nc(NCCOCCO)c(/C=C3\SC(=S)N(CCCc4ccccc4)C3=O)c(=O)n2c1	8827836	PKOWSCQYYPVVPO-PGMHBOJBSA-N	524.668	3.258	10	40	KGCB	
CC1=c2cc3c4c(c2OC(O)=C1/C=C1/C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)N=C1O)CCC[N+]=4CCC3	72330374	RIBDYOHTAQEBRP-FYJGNVAPSA-O	538.502	3.471	10	40	KGCB	
O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(N2CCOCC2)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21	100336687	SDERJTCPKZJGMB-PWUYWRBVSA-N	574.707	3.395	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1O[C@H](C)C(=O)O	409021257	ZPUNZAALISLBCF-BTAWCLGRSA-N	505.346	3.141	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1C	409267374	UFMOKRYLVOWMTR-UHFFFAOYSA-N	518.389	3.088	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4OC)cc3)C2=O)cc1	409369246	AGLULYMBEBEYPH-RCCKNPSSSA-N	501.495	3.388	10	40	KGCB	
COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)N[C@@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1	20547620	PICRDHODHPRNLG-VVEDBRRQSA-N	511.534	3.398	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCC(N)=O)C2=O)cc1	409268869	YVAHLZFSVBHHAF-OVCLIPMQSA-N	567.190	3.141	10	40	KGCB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCC1)c1ccc(N(C)C)cc1	6135928	ISRBEUBBUHLMGI-HSZRJFAPSA-N	536.658	3.346	10	40	KGCB	
O=C(O)COc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I	164399681	XJGITUJUBKFIES-BJMVGYQFSA-N	652.179	3.330	10	40	KGCB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F	6475498	FKHATEUYNSPGAE-NGQVCNFZSA-N	572.641	3.477	10	40	KGCB	
O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1	59489944	DKRPTHJFSVHPEA-UHFFFAOYSA-N	521.526	3.399	10	40	KGCB	
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)cc1C	6280323	IKIHNLHPDSJDNE-URXFXBBRSA-N	550.685	3.190	10	40	KGCB	
COc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)cc1	20206098	CZFJVFRMLZCQRV-FBIWUZAXSA-N	514.585	3.164	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1	103856628	CUAWXUGFNLYMKF-UHFFFAOYSA-N	519.373	3.334	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	409021398	FQGWOYXYNCPWEO-GXPYYPFNSA-N	600.491	3.090	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCCOc1ccccc1C	101394511	SMGWQGWPXCYTIR-IHVOSJJMSA-N	528.612	3.473	10	40	KGCB	
Cc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2Cl)c1	41077857	WQMGLCZFROQITG-WMYZHHRISA-N	502.961	3.489	10	40	KGCB	
Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1-c1ccccc1	13148384	JEHNZQGXJBCONB-FQEVSTJZSA-N	511.600	3.299	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1cccc(Cl)c1	408873636	UFBLRIGMSNABFZ-UHFFFAOYSA-N	528.755	3.447	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	409106115	QJBBMUMROIDRRW-FIWMFUAISA-N	547.662	3.399	10	40	KGCB	
COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21	108447981	ZTSVCXWVSJZOOQ-CQSZACIVSA-N	520.446	3.275	10	40	KGCB	biogenic
COC(=O)COc1cc(Br)c(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OC	409079744	MCVPLUZOFPMMDK-YNUIFBACSA-N	502.408	3.390	10	40	KGCB	
COC(=O)COc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Br	409399246	GUVCOWTWEQTMCR-QPEQYQDCSA-N	510.138	3.225	10	40	KGCB	
COC(=O)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21	108449947	ASKDPERAGYOOHZ-AWEZNQCLSA-N	550.472	3.284	10	40	KGCB	biogenic
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	245230469	SIDNEXDYTQIFQG-UKWMHNODSA-N	507.587	3.076	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409052247	CNFRTWCAZZLBOM-XSZPGNIMSA-N	598.519	3.406	10	40	KGCB	
COc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)ccc1OCC(=O)N1CCOCC1	409201617	WUWSQIUNTLYCQA-STZFKDTASA-N	500.598	3.347	10	40	KGCB	
CN1/C(=c2/s/c(=C3\C(=O)N(c4ccccc4)N=C3Nc3ccccc3)n(C)c2=O)Sc2ccccc21	97578193	DYHMHDFJIALSAF-FVNHVHOESA-N	511.632	3.378	10	40	KGCB	
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3ccc(OC)cc3)C[C@@H]2C(=O)O)SC1=S	256055715	QOOZPCMJFAONIQ-LPJDDIMUSA-N	539.635	3.434	10	40	KGCB	
COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	12498286	ZMIQDYSWTVFGFZ-JPPUBGEISA-N	511.578	3.474	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1	101671452	VUAIQSVTXOLYCX-YJKJJXLUSA-N	576.005	3.404	10	40	KGCB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1OC	103539251	SJXHNPWXFTVMHO-RJRVYABOSA-N	592.048	3.283	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(O)c(I)c3)C2=O)cc1	408742331	WCVWMLIYRQIQGT-WUXMJOGZSA-N	543.111	3.434	10	40	KGCB	
CCOC(=O)[C@@H](C)Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-]	409399217	GPNLIXJPZGCTAC-YUSFRKCESA-N	504.293	3.149	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)cc1	19940336	UCGXTNYNJSOBDU-SHQCIBLASA-N	529.645	3.231	10	40	KGCB	
CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1	19940741	XAJBOOWRWDTIOG-SQHAQQRYSA-N	529.645	3.176	10	40	KGCB	
Cc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2Cl)c1	20206247	YADOJHFTSKVTEO-WMYZHHRISA-N	502.961	3.489	10	40	KGCB	
Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\Nc3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)C2=O)c(C)c1	408536522	WRLNTLODTBBKBI-XDJHFCHBSA-N	516.602	3.371	10	40	KGCB	
CCN1/C(=c2/s/c(=C3/C(=O)N(c4cccc([N+](=O)[O-])c4)N=C3C)n(CC)c2=O)Sc2ccc(OC)cc21	97994481	SCLRSDSYKKDXDO-AIMKKSDKSA-N	537.623	3.118	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(CC)cc54)[C@H]3C2=O)cc1	103519353	ZNPVSTAJCIHMET-GWVATUMSSA-N	555.587	3.005	10	40	KGCB	
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1	9060792	ZGAUWZWMBGOYPI-OAQYLSRUSA-N	520.417	3.073	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4cccc(C)c4)c3)CC2)cc1	32910081	RUHJWSQTOGXLCZ-UHFFFAOYSA-N	523.611	3.310	10	40	KGCB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O	102938099	JAEYMZKNEGLDRP-UHFFFAOYSA-N	540.981	3.154	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	408944784	VDMRNUWJBJNCPV-DEDYPNTBSA-N	536.518	3.136	10	40	KGCB	
O=C1[C@@H]2[C@H](Cc3ccc(O)c(O)c3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1Cc1ccc(F)cc1	101317846	AIDJWWQNVDPMAL-KKBCGBJISA-N	521.932	3.054	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4F)CC3)nc3c(C)cccn3c2=O)SC1=S	100921562	WGYPSQZKMVSFKR-PGMHBOJBSA-N	539.658	3.316	10	40	KGCB	
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3ccccc3)C[C@@H]2C(=O)O)SC1=S	256055855	WIYHYIBZXRGHSR-SEARIVHESA-N	509.609	3.426	10	40	KGCB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)NC(=O)N(c4ccccc4Cl)C3=O)cc2)n1	408536262	VOCYLQLVHBVKBM-SFQUDFHCSA-N	526.962	3.126	10	40	KGCB	
O=C(/C=C/c1ccc(O)c2c1[C@@H](C(=O)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O	49538628	SNKFFCBZYFGCQN-KLSISPSLSA-N	718.620	3.335	10	40	KGCB	biogenic,in-vitro
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(OC)c1OCCOc1cccc(C)c1	101394530	SEUTXRHWVTYDFJ-KUYAPCGNSA-N	544.611	3.091	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1OCc1ccccc1F	113832799	XZYNBKXHGXRICO-UHFFFAOYSA-N	524.286	3.452	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc(I)c1O	409244414	CHVSSVAESLHIKB-UXBLZVDNSA-N	514.728	3.490	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1cccc(C)c1	101393685	PQWCDFQXCXGMCX-LCQIMXFNSA-N	528.612	3.473	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)OC)c(OC)c3)C(=O)NC2=S)cc1	409376774	BBOHIYDSIUOGHJ-CXUHLZMHSA-N	580.400	3.245	10	40	KGCB	
Cc1cccc(NC(=O)CC(=O)n2nc(C)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2C)c1	5537592	QQEISRNIVNWPMJ-OCEACIFDSA-N	563.614	3.486	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)CC2)cc1	409358357	LNOCNBMORWPPDX-UHFFFAOYSA-N	509.628	3.244	10	40	KGCB	
COC(=O)[C@H](CCSC)NC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21	1616044621	ITIXBZNFZAHRFV-NBGIEHNGSA-N	506.628	3.199	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4ccccc4OC)c3)CC2)cc1	38152368	GYIDJLFNIAMIDW-UHFFFAOYSA-N	539.610	3.010	10	40	KGCB	
Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(=O)n2c1	97947286	FWMKTKSBQNBCJO-ZHZULCJRSA-N	553.641	3.145	10	40	KGCB	
CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	103845988	OIEFOQMIJUGHRQ-VIZOYTHASA-N	561.341	3.185	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	409055142	KCOHSYLTDLITGS-ABBNRAPFSA-N	563.676	3.042	10	40	KGCB	
CCOc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1	10113323	QRLXVQLCFMYQIO-UHFFFAOYSA-N	509.628	3.434	10	40	KGCB	
CCOc1ccc(N2C(=S)N[C@H](c3ccc(N4CCOCC4)cc3)C(C(=O)N3CCOCC3)=C2C)cc1	13133955	MWGQQIZAHWOIMW-AREMUKBSSA-N	522.671	3.491	10	40	KGCB	
CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)CC1	100863353	MKKMTRJVWQAUIQ-PYCFMQQDSA-N	535.695	3.289	10	40	KGCB	
COc1ccccc1OCCn1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c2ccccc21	101393805	RFIACWNFBXYANM-IHVOSJJMSA-N	523.596	3.350	10	40	KGCB	
CC(C)Oc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)cc1	230465531	VGVZSGMHAJTDCN-NRFANRHFSA-N	503.555	3.479	10	40	KGCB	
CCN1CCC(CNCc2cc(I)cc(I)c2O)CC1	48311417	LLRPOJSALYBIOA-UHFFFAOYSA-N	500.162	3.423	10	40	KGCB	
COc1cc(OC)cc(-c2nc(S/C(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)C(=O)O)n[nH]2)c1	408634713	WTYBWXDWSBTHCF-KEBDBYFISA-N	513.532	3.452	10	40	KGCB	
Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C(=O)NC2=S)c(C)c1	409384191	AVMDCHRCGCTVMW-LDADJPATSA-N	558.454	3.135	10	40	KGCB	
CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(N(C)C)cc1	6135416	PNDXGZCHAOKOTJ-RDPSFJRHSA-N	550.685	3.136	10	40	KGCB	
CCCN(CCC)c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O	9003848	IJSWRMUKAVQFBN-JIHKLPAASA-N	520.702	3.018	10	40	KGCB	
COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(C(=O)O)cc4)C3=O)c2C)cc1	409193673	LAZIMDMCGJAYFB-FYJGNVAPSA-N	503.536	3.410	10	40	KGCB	
COc1cc(/C=C2/N=C(c3ccccc3)N(C3=NNC4(C(=O)N3)c3ccccc3-c3ccccc34)NC2=O)ccc1O	1641980	VYWHZZHEZRDFNN-KOEQRZSOSA-N	556.582	3.450	10	40	KGCB	
O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1	9308915	JFWBLVGJKVTODC-HKOYGPOVSA-N	513.529	3.367	10	40	KGCB	
CCCCN1C(=O)/C(=C/c2c(N3CCC(C(=O)OCC)CC3)nc3ccccn3c2=O)SC1=S	9427514	ICGZQJOGZDJYMD-SDXDJHTJSA-N	500.646	3.475	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(O)c(OCC)c3)C2=O)cc1	100241324	VQXFAOBWNIKVCG-DHDCSXOGSA-N	522.295	3.461	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCC(N)=O	409225338	OLOSAATWQXUXJZ-VGOFMYFVSA-N	567.190	3.141	10	40	KGCB	
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NCCCN3CCOCC3)C2=O)cc1	8820102	FLEIRGKIEPTSFN-UZYVYHOESA-N	519.689	3.073	10	40	KGCB	
Cc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1	101176218	PKIVORFQTSHROV-NZAISQPBSA-N	533.610	3.321	10	40	KGCB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3/C(=O)N(CC(C)C)C(C)=C3C(=O)OC)o2)cc1	408843304	FHLXCKOOKQJQRQ-LPYMAVHISA-N	537.569	3.040	10	40	KGCB	
COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)NC(=O)N(CCc5ccc(OC)c(OC)c5)C4=O)[C@@H]3C2)cc1	97957035	KQJZNDJCLSTEIQ-GMCHKSTQSA-N	570.646	3.271	10	40	KGCB	
Cc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O	100221863	AUMJWOUEQRYYCE-MOSHPQCFSA-N	551.397	3.237	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1	409261023	ADBMKUPXTNQIMG-UHFFFAOYSA-N	579.416	3.239	10	40	KGCB	
O=C1N=C(N2CCN(C3=NC(=O)/C(=C/c4ccc5c(c4)OCO5)S3)CC2)S/C1=C\c1ccc2c(c1)OCO2	3090765	RUSSBQHXEKRDBA-IINORCHSSA-N	548.602	3.402	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	8827826	PUAKLALJKLSGNG-PGMHBOJBSA-N	521.668	3.177	10	40	KGCB	
COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	108449838	YDHKSHWFMKBTTK-HNNXBMFYSA-N	524.478	3.184	10	40	KGCB	biogenic
COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1[N+](=O)[O-]	408773218	HKQQSJQKADWEJD-NTUHNPAUSA-N	507.240	3.183	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(I)c1OCc1ccc(F)cc1	408908727	CWUOGNBGKULVOG-VGOFMYFVSA-N	526.327	3.274	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccccc3OC)C2=O)cc1	409376864	DOKMUZAJKRLABQ-HMMYKYKNSA-N	501.495	3.388	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)CC2)cc1	26113138	DMODQYGUWXAOHX-SANMLTNESA-N	507.612	3.141	10	40	KGCB	
COc1cc(/C=C2/C(=O)N(c3cccc(C(=O)O)c3)C(=S)N=C2O)c(Br)cc1OCC(=O)O	97961113	AEGATAKZXBVAKP-AWNIVKPZSA-N	535.328	3.291	10	40	KGCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)cc(Br)c1O	408955496	UOLWRNCXSAHQMI-NYYWCZLTSA-N	510.094	3.312	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100336408	YAXNYXZVJDILGI-QABMSTFYSA-N	570.650	3.338	10	40	KGCB	
CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C\c3ccc4ccccc4c3)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	104196542	HOPIENTYEUZPIV-KALGJBORSA-N	601.655	3.124	10	40	KGCB	
O=C(c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1	102812598	FCDAYVKLTLIWAO-UHFFFAOYSA-N	576.534	3.301	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)O	103852669	OEHBEMFIIXGNSD-KPKJPENVSA-N	523.336	3.282	10	40	KGCB	
COc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1OC	10113325	JECPTGMVEOYJQY-UHFFFAOYSA-N	525.627	3.052	10	40	KGCB	
CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	257346725	ONVSTDZDVBWLFL-QUVBIDRQSA-N	620.485	3.278	10	40	KGCB	
COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OCC(=O)Nc1ccccc1	408528787	FIVOBSHKPVSGBR-YVLHZVERSA-N	551.362	3.424	10	40	KGCB	
COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)c1O[C@H](C)C(=O)O	409247602	IOHSTGCLGVNIMC-JXCQQFQQSA-N	519.373	3.449	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	408532764	IWWWXJLSLIIKNU-XSGFOOGZSA-N	505.483	3.473	10	40	KGCB	
COc1ccc(N2C(=O)C[C@@H](C3([C@H]4CC(=O)N(c5ccc(OC)cc5)C4=O)C(=O)c4ccccc4C3=O)C2=O)cc1	100839856	CQTSXFABBMXVLY-PSWAGMNNSA-N	552.539	3.229	10	40	KGCB	
CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C\c3ccc4ccccc4c3)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	104196547	HOPIENTYEUZPIV-GWTMIPROSA-N	601.655	3.124	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccccc1C	408922796	GPHDPLSYTIWBQQ-UHFFFAOYSA-N	522.364	3.492	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1	104090544	DGXPIBLIIXYUQP-LRDZBDLTSA-N	513.561	3.066	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3OC)C2=O)cc1	408533750	PAOAGYZANCHJGO-HKWRFOASSA-N	536.566	3.392	10	40	KGCB	
O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(I)cc(I)c1O	8396579	FEXPGQJRONQLMC-GHXNOFRVSA-N	532.075	3.063	10	40	KGCB	
COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)N(C)c4ccc(S(=O)(=O)N5CCOCC5)cc43)c2C)cc1	8777673	TWKYCEUQQQPBPW-XYGWBWBKSA-N	535.622	3.419	10	40	KGCB	
COc1ccc(N2C(=O)C[C@H](C3([C@H]4CC(=O)N(c5ccc(OC)cc5)C4=O)C(=O)c4ccccc4C3=O)C2=O)cc1	100839859	CQTSXFABBMXVLY-ZEQRLZLVSA-N	552.539	3.229	10	40	KGCB	
COc1ccc(N2N=C(C)/C(=C\c3c(O)[nH]c(=O)n(-c4ccc(Br)cc4C)c3=O)C2=O)cc1	100947777	MBZHZGMTDWIINQ-GZTJUZNOSA-N	511.332	3.117	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	103536234	AJFGSRGPRBRSGY-ZMPZWXBOSA-N	561.978	3.096	10	40	KGCB	
Cn1c(=O)n(C)c2cc(N3CCCCC3)c(N/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc21	408537054	YXUNGPHURIWSBP-VKAVYKQESA-N	508.966	3.100	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(Br)c1O	408903084	OWRSOCHLZGHMNF-WUXMJOGZSA-N	511.082	3.492	10	40	KGCB	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OC)=C(C)N=3)cc1	2059996	WAIBQEVJCOVQIR-OWXSRONMSA-N	519.623	3.180	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2	408534195	LQGNGZBAIKKPEX-FCFUHTKQSA-N	504.495	3.294	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(C(=O)O)cc4)C3=O)cc2)cc1	408938557	KWYXFPFUECVNAC-KGENOOAVSA-N	506.492	3.127	10	40	KGCB	
O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)N(Cc1ccccc1O)C2	514287419	ANWZFAQVYJYTBQ-PKLCKOPZSA-N	563.695	3.230	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)cc(Br)c3OCC(=O)O)C2=O)cc1	408962383	HXSFTYWKUWUPGH-VGOFMYFVSA-N	585.148	3.492	10	40	KGCB	
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	103920100	LSTNPMNYDRHAND-KQWNVCNZSA-N	565.568	3.146	10	40	KGCB	
Cc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C/Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)C1=O	408536502	WPIJKGPAOMEZCA-SSZFMOIBSA-N	553.417	3.127	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)cc1	409043537	RQQSZUXEQRPXHC-KGENOOAVSA-N	501.495	3.388	10	40	KGCB	
Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2C=C2C(=O)NC(=O)NC2=O)cc1	409270259	OIVHYTHSEWIIFV-UHFFFAOYSA-N	537.164	3.287	10	40	KGCB	
COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	96116253	PKNUHBXPWBWXLR-ZDUSSCGKSA-N	510.451	3.397	10	40	KGCB	biogenic
COc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2Cl)c1	101394672	MBHNTVQSBPDRPW-YXZMWACZSA-N	518.960	3.189	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	103512568	HKTQBHRJSRRDCO-RISWYLRJSA-N	551.665	3.367	10	40	KGCB	
CCOc1cc(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)c1	408879711	DYPNHLOTBPWAMZ-LICLKQGHSA-N	520.279	3.143	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1OCC(N)=O	409227784	WTMDSPIKTFFRTF-RGVLZGJSSA-N	535.940	3.458	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Br)c1OC(C)=O	108422932	PLGPBMBEPPGQCN-MFOYZWKCSA-N	522.377	3.227	10	40	KGCB	
O=C(COc1ccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1)N1CCOCC1	409140599	KBRWOKSYKVTKEE-WSDLNYQXSA-N	541.695	3.373	10	40	KGCB	
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCSc3nc4ccccc4o3)CC2)cc1	97954456	OQRFYWZPPHTGIK-UHFFFAOYSA-N	547.641	3.082	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)O	408775257	GFEVVXUKJMXDSQ-VIZOYTHASA-N	503.305	3.204	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccc(C)cc3)C2=O)cc1	409223483	FREPJYNPGASNHN-PXLXIMEGSA-N	513.506	3.466	10	40	KGCB	
C[C@H](N1C(=O)NC(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O)C12CC3CC(CC(C3)C1)C2	16576069	LYAQISGPYYECML-UZXLSHQWSA-N	508.575	3.498	10	40	KGCB	
CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	95471590	RRNKHSCIROGDBW-ZHZULCJRSA-N	505.394	3.189	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N\c1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	100334450	UYAPRZNKCXVOPG-MABPWNACSA-N	521.559	3.312	10	40	KGCB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n21	409012879	JCGMXXMJJMUUTI-INZJWMLVSA-N	535.666	3.280	10	40	KGCB	
O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)cc1	409231195	IICKUFUZSADZRX-FOWTUZBSSA-N	520.394	3.062	10	40	KGCB	
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1	2062347	KJTXRSRAQIDWCE-QNGOZBTKSA-N	510.959	3.397	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(O)c(OC)c3)C2=O)cc1	408895260	DGWPUASLQDMAEK-DHDCSXOGSA-N	522.295	3.461	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)cc1	20081092	QKQSBDUGOJIENT-AREMUKBSSA-N	529.601	3.279	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCc1ccc2c(c1)OCO2	101394922	QITBDURMLJHQGH-QWFXQQHISA-N	528.568	3.014	10	40	KGCB	
CCOC(=O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3ccc(OC)cc3)C[C@H]2C(=O)O)SC1=S	256055714	QOOZPCMJFAONIQ-IRLXKLJHSA-N	539.635	3.434	10	40	KGCB	
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(OC)cc4)CC3)CC2)cc1C	408562297	YSUSRQCWOQIEDE-UHFFFAOYSA-N	501.649	3.152	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409043555	MXWBIOKAZFVNBN-SFKHYTNKSA-N	623.728	3.301	10	40	KGCB	
Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccc(Br)cc1	20205896	MDAVXVMTFGQDRO-IAYHVCARSA-N	506.407	3.478	10	40	KGCB	
COC(=O)[C@@H](C(=O)c1ccccc1)[C@H](C(=O)C(=O)Nc1ccc(OC)cc1OC)C(=O)C(=O)c1ccc(C)cc1	102966041	QPGQKXWKGBTCRS-BJKOFHAPSA-N	545.544	3.260	10	40	KGCB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)c1	251459438	GRDOJTQCEDLFBR-VXNXHJTFSA-N	553.523	3.263	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1	408944699	USVIIBHMLTWHTC-KGENOOAVSA-N	507.480	3.337	10	40	KGCB	
COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)c1	100330577	WANBHYLMODYXKL-BKUYFWCQSA-N	541.516	3.175	10	40	KGCB	
COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	20150760	KLYGRUJBBGOLEV-PYOQLBSMSA-N	527.577	3.042	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccc(F)cc1	408787427	ZZLZSAGMHJCLGS-YMSBRDKKSA-N	509.603	3.489	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OC)cc3OS(=O)(=O)c3ccc(C)cc3)C2=O)cc1	408890057	NCPVTDDYCKZJLZ-HYARGMPZSA-N	522.535	3.446	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)C2=O)cc1	408898893	NIODNVAERMQXDF-KGENOOAVSA-N	550.545	3.224	10	40	KGCB	
COc1cc(NS(=O)(=O)c2ccc(N/C=C3/C(=O)N(c4ccccc4C)N=C3C)cc2)nc(OC)n1	95470878	WNGPQPISKJWXQT-XMHGGMMESA-N	508.560	3.322	10	40	KGCB	
O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Br	100448569	KUGLRVOJAZBMNK-NTUHNPAUSA-N	524.121	3.341	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(Br)c(Br)c1O	409252861	YAOSJYYKHNZVQE-IZZDOVSWSA-N	511.126	3.377	10	40	KGCB	
COc1cc(S(=O)(=O)N2CCCCC2)ccc1N/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	13590382	OUIDUGILJGUPPU-JXAWBTAJSA-N	518.979	3.102	10	40	KGCB	
O=C(O)COc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br	100215870	SGEAFRNXBKNBAA-SDQBBNPISA-N	524.121	3.341	10	40	KGCB	
COCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)SC1=S	409148976	VGQYKOSZBMLVPB-ZDLGFXPLSA-N	524.462	3.110	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1	8438708	BMRKDMZZTZVOOD-GJFKPFFXSA-N	521.639	3.272	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	100336494	XXYBJVCYQNURQG-NGQVCNFZSA-N	570.650	3.291	10	40	KGCB	
O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4ccccc4O)C[C@@H]13)CC[C@@H]2O	253398007	GJWCTFZAYMRNNQ-CJAQZQCDSA-N	571.674	3.193	10	40	KGCB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C	408956728	YCXMVCJJVRMZNW-GIJQJNRQSA-N	504.455	3.406	10	40	KGCB	
COc1ccc(CN(Cc2ccc(N(C)C)cc2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1	934242	NGWCKTLCXAVDDH-UHFFFAOYSA-N	508.604	3.137	10	40	KGCB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)c1C	6442830	XAYHHUOMJRVIFS-HYBUGGRVSA-N	550.685	3.190	10	40	KGCB	
O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)NC3=NCCS3)C2=O)SC1=S)NC1=NCCS1	150470984	PZOVIRJGMXZBAQ-ISLYRVAYSA-N	658.944	3.477	10	40	KGCB	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O	95955770	AWLRAJJCPUFAAT-UHFFFAOYSA-N	504.564	3.054	10	40	KGCB	
CN1CCN(C(=O)CCN2CCN(c3ccccn3)CC2)CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C1=O	643568115	JYCIJNIFNBOGKB-UHFFFAOYSA-N	612.775	3.014	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3cc(C)ccc3OC)CC2)cc1	22246933	JFAPHZZBOQEEHF-RUZDIDTESA-N	523.655	3.251	10	40	KGCB	
COC(=O)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21	108449950	ASKDPERAGYOOHZ-CQSZACIVSA-N	550.472	3.284	10	40	KGCB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	163724822	YTINOXGUPYJVEP-JAORQVBISA-N	634.452	3.083	10	40	KGCB	
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1	9096661	NMMYPWZGFKCGPS-MHZLTWQESA-N	512.610	3.042	10	40	KGCB	
COc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC	13942492	RCAIMKUWEFFXJY-UHFFFAOYSA-N	519.348	3.358	10	40	KGCB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1	19940740	XAJBOOWRWDTIOG-SHQCIBLASA-N	529.645	3.176	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccccn3c2=O)SC1=S	97947233	AVOBQWSLKKORHG-SILNSSARSA-N	525.631	3.008	10	40	KGCB	
Cc1ccc2nc(NCCOCCO)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(=O)n2c1	8858368	XEBXAFZLFNZZNT-PNWWAVQQSA-N	510.641	3.386	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1cccc(C)c1	41077762	PMFKSZTXOSZLAN-WPTKKBASSA-N	514.585	3.083	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	408532760	IWWWXJLSLIIKNU-DFHJOZGCSA-N	505.483	3.473	10	40	KGCB	
O=C(COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)Nc1ccccc1F	409379271	WKPIVSBRHLUELV-UYRXBGFRSA-N	504.430	3.418	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	105499812	DCEMFPKKWFRFMD-WLJFKGHSSA-N	542.455	3.332	10	40	KGCB	
Cc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C/Nc2cc3c(cc2Br)n(C)c(=O)n3C)C1=O	408526844	DEKDYDAHOYGFBT-XFXZXTDPSA-N	563.206	3.289	10	40	KGCB	
O=C(O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1Br	408692962	ZKBPLBBXZWPBNX-VZUCSPMQSA-N	516.142	3.079	10	40	KGCB	
CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(I)c3)C2=O)c1	408845644	KWRHGTDSPQEZSP-NTEUORMPSA-N	522.295	3.461	10	40	KGCB	
CCn1cc(NC(=O)CN2CCOCCOc3ccc(N4CCOCC4)cc3Cc3cccc(c3)C2)c(C)n1	643589652	YLZWJELWOGWIEQ-UHFFFAOYSA-N	533.673	3.489	10	40	KGCB	
CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1	19940738	XAJBOOWRWDTIOG-RPLLCQBOSA-N	529.645	3.176	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4cc(C(=O)O)cc(C(=O)O)c4)c3C)C2=O)c(OC)c1	408942702	LABPYBYVQJXZIQ-RGVLZGJSSA-N	533.493	3.174	10	40	KGCB	
Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3/SC(=S)N(CCC(=O)O)C3=O)c(=O)n2c1	100860336	FWMKTKSBQNBCJO-XSFVSMFZSA-N	553.641	3.145	10	40	KGCB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(N(C)C)cc1)OCO2	100336430	GMYQLFFMMGLANR-IPBJYNAHSA-N	598.660	3.498	10	40	KGCB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(N2CCC[C@H](C)C2)cc1	260793574	LJRRELSOOXCRRA-NRFANRHFSA-N	515.676	3.201	10	40	KGCB	
O=C(O[C@@H]1[C@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]21)c1cc(O)c(O)c(O)c1	299817537	HJEXOQUMFMERIM-MGUGAEAASA-N	872.697	3.202	10	40	KGCB	biogenic,in-vitro
COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1	409384591	CXPPRLMAHWAUFN-XKZIYDEJSA-N	516.466	3.287	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8443348	ITKYUNYOWSXTCK-XOYGFPHKSA-N	633.508	3.486	10	40	KGCB	
CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101461999	ONVSTDZDVBWLFL-GJZKHHSISA-N	620.485	3.278	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OCC(=O)OC	408771789	KEMWBLCGSWSTNI-CXUHLZMHSA-N	517.332	3.374	10	40	KGCB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OC	409095098	HEBCWSBCFBPBCB-QXHVWWCLSA-N	504.656	3.178	10	40	KGCB	
CCOc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)C1=O	409247391	BXKLMMULMCIJNY-UKTHLTGXSA-N	522.295	3.374	10	40	KGCB	
CCOC(=O)COc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	101527423	RXMOPZIKFXOKSQ-SXGWCWSVSA-N	533.331	3.075	10	40	KGCB	
O=C(Nc1nnc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)s1)c1ccc(Cl)cc1Cl	222542224	DUCOJOFDQRWWLR-UHFFFAOYSA-N	528.443	3.412	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OC)c([N+](=O)[O-])c3)C2=O)cc1	408740120	IKGLTBXEUHDLKU-RIYZIHGNSA-N	537.266	3.273	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8443349	ITKYUNYOWSXTCK-YJADQXIJSA-N	633.508	3.486	10	40	KGCB	
COCCCN1C(=O)/C(=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)C(C(=O)OC)=C1C	409185241	KLNVNNONWWXDOW-MOSHPQCFSA-N	508.980	3.121	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccccc1OC	101393698	XNENGZKOOVWYHQ-SQPBVYQDSA-N	544.611	3.173	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(I)c3)C2=O)cc1C	408845967	OFGQWNZLBKCWLN-OVCLIPMQSA-N	520.279	3.038	10	40	KGCB	
CCCCNC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NCCCC)C2=O)SC1=S	101002487	KQAVKYZQMDOZGZ-ISLYRVAYSA-N	544.790	3.312	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	409058662	USPJXVWBNBQPQF-UHFFFAOYSA-N	539.654	3.252	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N[C@H](C)c4ccccc4)cc3)CC2)cc1	409143615	GMORVWKGYPQETJ-OAQYLSRUSA-N	509.628	3.462	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCCO3)cc1	100336412	YAXNYXZVJDILGI-HLADLETHSA-N	570.650	3.338	10	40	KGCB	
CC(C)OC(=O)COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-]	409399630	KXHHJQGSSRQSAI-SXGWCWSVSA-N	504.293	3.149	10	40	KGCB	
O=C(O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Br	100215848	KUGLRVOJAZBMNK-QPEQYQDCSA-N	524.121	3.341	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC(=O)O	408853300	QURKCXSNYIMRTJ-VIZOYTHASA-N	503.305	3.204	10	40	KGCB	
COc1ccc2c3c(n(CC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(=O)c2c1OC)-c1ccccc1C3=O	604404424	GRVSTZPSDGQVNX-MSOLQXFVSA-N	537.572	3.038	10	40	KGCB	biogenic
Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)cc1C	6280351	IKIHNLHPDSJDNE-ZJSXRUAMSA-N	550.685	3.190	10	40	KGCB	
Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	8757044	VYESRENYUDKGPI-KOEQRZSOSA-N	579.704	3.127	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	97947291	UJCBIDOEDKUQGE-QNGOZBTKSA-N	539.658	3.316	10	40	KGCB	
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)c(C(=O)O)c3)C2=O)cc1	8819601	MPDKDSLFGQFCAY-WQRHYEAKSA-N	500.554	3.497	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1cccc(C)c1	41077853	SNIWQPFMXJSABF-MLDLNWIHSA-N	512.569	3.234	10	40	KGCB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1	906438	MLYUIYKSROVSAZ-VIZCGCQYSA-N	572.641	3.477	10	40	KGCB	
Cc1ccc(CN2C(=O)/C(=C/c3c(NCCOCCO)nc4c(C)cccn4c3=O)SC2=S)cc1	12294103	YNPWJUDWAOSRQB-ZHZULCJRSA-N	510.641	3.134	10	40	KGCB	
COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCc3c[nH]c4ccccc34)c3ccco3)CC2)cc1	56946170	FYZWYPVDBTWATI-SANMLTNESA-N	515.614	3.108	10	40	KGCB	
CN1CCN(C(=O)c2cc(C3CC3)[nH]n2)CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C1=O	643567996	DBMSOURRAMDOHY-UHFFFAOYSA-N	529.641	3.321	10	40	KGCB	
O=C(O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]3[C@H]2OC[C@H]2CCCC[C@H]2c2cc(O)c(O)cc2C(=O)O[C@@H]13)c1cc(O)c(O)c(O)c1	584567111	NXCVYOSYKBYLFX-XAZCYHPOSA-N	864.718	3.291	10	40	KGCB	
COc1ccccc1N1CCN2c3ccc(-n4c(C)ccc4C)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1	9348008	PRCUAMPLUKGJMM-SANMLTNESA-N	527.625	3.391	10	40	KGCB	
CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S	16750908	MSXIFRCOKYQEKV-SQFNAUOLSA-N	501.678	3.137	10	40	KGCB	
CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1	100860978	OFDBOGIOLVPRPC-RGEXLXHISA-N	524.624	3.468	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(F)cc4)c3)C2=O)cc1	409361250	BSSFLLLCYRTHKU-HMAPJEAMSA-N	517.469	3.296	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1OC	409376919	BWLNQUAYDTULTK-ZHZULCJRSA-N	531.521	3.483	10	40	KGCB	
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1	6133948	UVYSMQVAZYXJJC-IGKIAQTJSA-N	545.644	3.013	10	40	KGCB	
Cn1c(=O)c(C2=NNC(=O)/C2=C\c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c(O)c2ccccc21	16364073	VVBZEZONNZTNEE-CYVLTUHYSA-N	504.502	3.171	10	40	KGCB	
COCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	100719444	AJEFOGZXNUUCIA-PYCFMQQDSA-N	535.695	3.254	10	40	KGCB	
COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC(=O)N1CCOCC1	409205837	KMUHFAJMYDVTPY-BKUYFWCQSA-N	562.069	3.441	10	40	KGCB	
COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C3\SC(=S)N(C)C3=O)CC2)cc1	1474245	NMXOGBBSTGWNIZ-HKWRFOASSA-N	507.641	3.169	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccc(C)c(C)c1	97964393	ZPPHQZAUHGZQRL-JLFKZYKSSA-N	528.612	3.391	10	40	KGCB	
CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(N(C)C)cc1)OCO2	100336426	GMYQLFFMMGLANR-GTYOFVGBSA-N	598.660	3.498	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1	409399628	KWNKZUITYXFFER-ATVHPVEESA-N	564.820	3.200	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccccc1	13779097	LEKBDVJPZJWTCS-XJEZJLPISA-N	519.583	3.142	10	40	KGCB	
COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCSc3nc4ccccc4s3)CC2)cc1	97957506	QHYVDZQXIJAHEL-UHFFFAOYSA-N	563.709	3.171	10	40	KGCB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)cc1OC	6135831	OYDCYICPYFSYMR-DEOSSOPVSA-N	566.684	3.354	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	97964519	WWBTUMAVRSZPDK-UYAJQHSGSA-N	613.493	3.155	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccccc1OC	665425	KZANSCFKXXSWQT-XSZPGNIMSA-N	521.639	3.359	10	40	KGCB	
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\c1c(O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O	805276	RBBKXJMLIAXQCA-YBEGLDIGSA-N	548.724	3.296	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1	103535183	VUAIQSVTXOLYCX-LSNCYGTASA-N	576.005	3.404	10	40	KGCB	
COc1cc(C(=O)Oc2c(/C=C3/C(=O)NN(c4ccccc4)C3=O)cccc2[N+](=O)[O-])ccc1OC(C)=O	409407685	GSALTICZDNCHJG-UYRXBGFRSA-N	517.450	3.209	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C2=O)c(C)c1	408529079	IGUIOKQUULFPHB-DEDYPNTBSA-N	520.571	3.090	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)Nc1ccccc1Cl	409260273	NPJRXKIIAANYAD-UHFFFAOYSA-N	585.807	3.275	10	40	KGCB	
Cc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2Cl)cc1	41077858	PUNMMUUCRUPSHU-WMYZHHRISA-N	502.961	3.489	10	40	KGCB	
Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)n1-c1ccc(F)cc1	2645241	MKZJKYPQCVAHAD-UHFFFAOYSA-N	500.548	3.294	10	40	KGCB	
CC(C)CCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6076905	UNBNYFYBCZXZOU-XMMPIXPASA-N	566.684	3.212	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OC)cc3OS(=O)(=O)c3ccc(C)cc3)C2=O)cc1	408896063	PARBTWNHLCDEKH-HYARGMPZSA-N	550.545	3.224	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1OCC(N)=O	409219274	PAIWDGXFBKJWJH-MKMNVTDBSA-N	583.766	3.182	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC(N)=O)c(OC)c3)C2=O)cc1OCC	409219572	ODFVAXOGEAUEQV-CXUHLZMHSA-N	623.400	3.018	10	40	KGCB	
CCCN1CC[C@@H](CNCc2cc(I)cc(I)c2O)C1	48311422	XEZFUGYRFMKRIB-NSHDSACASA-N	500.162	3.423	10	40	KGCB	
COc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	409003719	KIEWBHCMDGPCRN-RGEXLXHISA-N	501.495	3.388	10	40	KGCB	
COc1cc(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)N1CCOCC1	409257024	NLXLDJSGYPFQEK-UUYOSTAYSA-N	528.608	3.063	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	100057339	NAPBMVHUBYICIE-WVWKGNOCSA-N	542.455	3.332	10	40	KGCB	
CCOC(=O)COc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	671033	ZSPMISRSFCUGCP-SXGWCWSVSA-N	517.332	3.374	10	40	KGCB	
CCOCCCN1C(=O)/C(=C/c2c(N3CCC(C(=O)OCC)CC3)nc3c(C)cccn3c2=O)SC1=S	100860888	GOQGYUXUQXKKIM-SILNSSARSA-N	544.699	3.410	10	40	KGCB	
C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)C[C@@H](C)O1	100861690	ICYMZKCGEWINLO-FTGDVKAGSA-N	536.635	3.438	10	40	KGCB	
CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)N(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2ccccc21	8778047	JBNHLQGEFULFFI-UQQQWYQISA-N	550.681	3.438	10	40	KGCB	
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccccc1C(=O)O	223143302	PVOJXYCRQBWGBJ-DQEYMECFSA-N	505.644	3.492	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3)C2=O)cc1	408528219	FPWAWXDHEOIDFL-HAVVHWLPSA-N	520.567	3.143	10	40	KGCB	
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C	408956477	XFNCFBDGYPEVAM-GIJQJNRQSA-N	504.455	3.406	10	40	KGCB	
O=C1/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	97946645	GQSIOJMGQLMUCL-ORQKMDSUSA-N	591.715	3.126	10	40	KGCB	
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)C2)cc1Cl	408635994	NNYLIKGVIYDHAB-IBGZPJMESA-N	522.067	3.497	10	40	KGCB	
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C(/C)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	112240065	CZOUHESSQPIVFM-JLPGSUDCSA-N	550.553	3.442	10	40	KGCB	
CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3ccc(N4CCOCC4)cc3)c2=O)=N1	409055331	KYHOHKDPAWHFNR-BSGTYYGESA-N	547.677	3.424	10	40	KGCB	
COc1ccc(NC(=O)COc2ccccc2/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	409383477	VSBULDLHCJUQFU-PXLXIMEGSA-N	501.495	3.388	10	40	KGCB	
COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1OC	8870136	WNSOZWFYDHCKMF-TYSUYXETSA-N	500.598	3.107	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccccc1	20205616	OEDWBQVRVKZUOU-YHBINRDGSA-N	514.585	3.164	10	40	KGCB	
CCCN1C(=O)N(CCC)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(OC)cc4)C[C@@H]32)C1=O	97956757	NKTLBSPJQNWLAS-XMMPIXPASA-N	535.601	3.452	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2	101323480	ORQUMGLKNGRRGD-LBLLCNBYSA-N	535.959	3.362	10	40	KGCB	
COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(OC)c(OC)c4)cc3)CC2)cc1	409406210	AUAUWJDZYXHDNK-UHFFFAOYSA-N	525.627	3.500	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C(=O)N=C2O)cc1	2283241	FQRLRRXUCJUSHM-HYARGMPZSA-N	511.490	3.371	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	101579311	PYKNGBHGOMPMHU-XOYGFPHKSA-N	543.592	3.474	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	105499792	ISHIRFLFBMQLCR-VLOXRPPESA-N	619.481	3.183	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	408904956	RABBLPFMIWSQDC-UHFFFAOYSA-N	532.416	3.382	10	40	KGCB	
COCCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	2233893	ZPYHVDUDTLXCKD-GRSHGNNSSA-N	510.597	3.191	10	40	KGCB	
CCOc1ccc(N2C(=O)N=C(O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1	59104425	VGKPOZYHSLLKAS-JCMHNJIXSA-N	502.527	3.406	10	40	KGCB	
CN1C(=O)C(=CNc2ccc(N(c3ccc(NC=C4C(=O)N(C)C(=O)N(C)C4=O)cc3)c3ccc(NC=C4C(=O)N(C)C(=O)N(C)C4=O)cc3)cc2)C(=O)N(C)C1=O	150493048	GAYCZSYFYSIZGH-UHFFFAOYSA-N	788.778	3.195	10	40	KGCB	
COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	13625813	OPFBKANLQKPPOB-LZYPDUGYSA-N	520.636	3.383	10	40	KGCB	
CCOC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC	103852253	MQDIIRLNJJTIMZ-MDWZMJQESA-N	537.363	3.370	10	40	KGCB	
COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1	409010797	LKWCURFRIPOOFE-KOEQRZSOSA-N	543.576	3.458	10	40	KGCB	
Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1	409185739	PGHOHYSACPVYJA-UHFFFAOYSA-N	513.959	3.382	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc(Br)c1OC	409190906	BDFCEBHWZBGHFO-RIYZIHGNSA-N	505.346	3.386	10	40	KGCB	
COc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1	409383646	YYFKJHNMQITEQF-ZHZULCJRSA-N	516.466	3.287	10	40	KGCB	
COc1ccccc1N1CCN2c3ccc(-n4c(C)ccc4C)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	9348006	PRCUAMPLUKGJMM-AREMUKBSSA-N	527.625	3.391	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1	103869900	VFOYOOKBDFZZHT-NTEUORMPSA-N	525.153	3.308	10	40	KGCB	
COC(=O)C[C@@H](c1ccc(OC)c(OCC(N)=O)c1)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12	108450886	ARYHFSYTDPWICV-INIZCTEOSA-N	535.505	3.145	10	40	KGCB	biogenic
COc1ccc(N2CCN(C(=O)CN(c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccccc3)CC2)cc1	408920209	BHASBBHETOMBEN-UHFFFAOYSA-N	510.572	3.148	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCCOCCOc1ccccc1C	408970939	BCTSGOFKOXBETB-UHFFFAOYSA-N	533.375	3.380	10	40	KGCB	
CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N4CCOCC4)cc3)c2=O)=N1	409057628	KHQUNMIBBXFRAM-OXWVMCNISA-N	577.703	3.432	10	40	KGCB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1	6134186	UVYSMQVAZYXJJC-SHQCIBLASA-N	545.644	3.013	10	40	KGCB	
CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C\c3c(Cl)cccc3Cl)SC2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	104196446	NCNFIPGSFSXSRE-YUAATKDJSA-N	620.485	3.278	10	40	KGCB	
Cc1cc(N2C(=O)NC(=O)/C(=C\Nc3cc4c(cc3N3CCCC3)n(C)c(=O)n4C)C2=O)ccc1Br	408533611	ONVDOSRPBUULGX-DTQAZKPQSA-N	553.417	3.127	10	40	KGCB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(O[C@H](C)C(=O)O)cc4)c3C)C2=O)o1	409398730	GBQWSQNDMGKDKB-YQODDJSKSA-N	507.499	3.419	10	40	KGCB	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccc(Br)cc4)CC3)CC2)cc1	215934970	LIPKOHVFXACDCH-UHFFFAOYSA-N	536.492	3.348	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc(I)c1OC	408938377	QGOVEUZXODXOGN-RIYZIHGNSA-N	536.278	3.063	10	40	KGCB	
CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(OCC)c3)C2=O)cc1OC	409128066	DLZBHAZXXJCHIA-WOJGMQOQSA-N	512.515	3.008	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(C)c(C)c1	409258325	UKYCFTFXNJADDO-UHFFFAOYSA-N	518.389	3.006	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/c3c(CCN(C)C(=O)c4ccccc4)cc4c(c3OC)OCO4)C2=O)cc1	70672227	TZSWGMCXYLZDDB-KQWNVCNZSA-N	557.559	3.414	10	40	KGCB	biogenic
CC(C)OC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	409399870	OFJYCLAYCDAFHS-YBEGLDIGSA-N	506.296	3.083	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2=O)cc1	409364484	PVMOJIDUYWOWRR-HMAPJEAMSA-N	517.469	3.296	10	40	KGCB	
CC(C)CCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2	6076906	QGJIIHZKXQXCBL-HSZRJFAPSA-N	552.657	3.169	10	40	KGCB	
CCCCn1c(=O)/c(=C\C=C2/Sc3ccc(Cl)cc3N2CC)s/c1=C1/SC(=S)N(N)C1=O	8425102	XDPNPGHHBPFTHW-GDYWMZLCSA-N	525.146	3.460	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)cc1	9331219	FQRLRRXUCJUSHM-HMAPJEAMSA-N	511.490	3.166	10	40	KGCB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21	12498339	KEARZKQZRIIMQC-IILZIBOQSA-N	509.628	3.070	10	40	KGCB	
O=C(O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]3[C@H]2OC[C@@H]2CCCC[C@H]2c2cc(O)c(O)cc2C(=O)O[C@@H]13)c1cc(O)c(O)c(O)c1	584567109	NXCVYOSYKBYLFX-GLTTZZDGSA-N	864.718	3.291	10	40	KGCB	
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(N3CCOCC3)cc2)cc1	100336652	ZJMVLRVUECZNEG-NSJVFKKDSA-N	598.704	3.342	10	40	KGCB	
CCOc1ccc2c(c1)S/C(=C\C=c1\s/c(=C3\SC(=S)N(CC)C3=O)n(CC)c1=O)N2C	102121702	QELYELJQXCVAIM-KWFGNQRCSA-N	505.712	3.181	10	40	KGCB	
COc1ccccc1NC(=O)COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1	409375657	NPBYHQVGDFICAK-ZHZULCJRSA-N	516.466	3.287	10	40	KGCB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N/C=C1\C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	2195863	AHSLJXMAJMMEQK-WPNIOXTASA-N	500.433	3.027	10	40	KGCB	
CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@@H]1C(=O)OC	8101053	USZYSDMBJDPRIF-KYDXIMIVSA-N	811.878	3.158	10	40	KGCB	biogenic
O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(I)c(O)c(I)c1	100380739	RPQAQPHPGVGJNG-IZZDOVSWSA-N	532.075	3.063	10	40	KGCB	
O=C(O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1I	408775222	FQMXTUHHLWEISE-BJMVGYQFSA-N	636.111	3.165	10	40	KGCB	
O=C1/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	97957679	XLYDFQUMTHDKSH-KYCFSCSMSA-N	547.706	3.397	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1cccc(C)c1	20205636	OCKLBCRAMDXBQV-WPTKKBASSA-N	514.585	3.083	10	40	KGCB	
COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2)cc1	409382520	OFXGIMXXFCVPBL-UHFFFAOYSA-N	511.600	3.232	10	40	KGCB	
CCC[C@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21	20150745	SIDNEXDYTQIFQG-KVOKEACQSA-N	507.587	3.076	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCCO6)CC2)cc1	877396	NWFUXQYGWLVKDE-UHFFFAOYSA-N	505.600	3.412	10	40	KGCB	
O=C(NC[C@H]1CCCO1)[C@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	922684	RMVVTGIEIWBRKI-VIZCGCQYSA-N	572.641	3.477	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1	8438706	BMRKDMZZTZVOOD-LWUPDDLQSA-N	521.639	3.272	10	40	KGCB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2ccccc2)cc1OC	13673228	OYIMSCSLQJROMY-UHFFFAOYSA-N	525.627	3.052	10	40	KGCB	
CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)N(c2ccc(Cl)cc2)N=C1C	33371316	GBYPMZNKPBDSFP-CBAIGBLSSA-N	513.044	3.473	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3cccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3)C(=O)NC2=S)cc1	408762556	DSUNMZJARNSPCL-BKUYFWCQSA-N	539.547	3.202	10	40	KGCB	
COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N3CCOCC3)cc2)c1	922682	CLSJPRGGHBXWLU-DHIFEGFHSA-N	584.677	3.346	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	105500995	JDSYMBFOOBNANN-PLQXQRLBSA-N	535.622	3.079	10	40	KGCB	
COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1[N+](=O)[O-]	408775462	HKBISTNEFOYBSR-VGOFMYFVSA-N	521.267	3.491	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccc(OC)cc1	59418494	JYWHQKCPCFXKSQ-GJFKPFFXSA-N	521.639	3.359	10	40	KGCB	
CCN1C(=O)/C(=c2/s/c(=C\C=C3\Sc4ccc(OC)cc4N3CC)c(=O)n2CC)SC1=S	100496801	IOFKWZNROSCDFT-XMPRHXCASA-N	505.712	3.181	10	40	KGCB	
Cc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C/NN2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)C1=O	100959042	AFFNJHUYDCMUSQ-WQRHYEAKSA-N	545.349	3.277	10	40	KGCB	
COC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Br	408915462	VPUXVIVPJYMXHS-WLRTZDKTSA-N	511.687	3.460	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(I)c3)C2=O)c(OCC)c1	408964384	RGHRYLSWKXATCK-NTEUORMPSA-N	522.295	3.461	10	40	KGCB	
O=C1NC2(CCOc3cc(-c4ccccc4)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccccc1O)CC2	1548889751	KCYSTWCOYMRRNB-FTJBHMTQSA-N	577.703	3.117	10	40	KGCB	
COc1ccc(C)cc1-n1c(C)cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c1C	9209529	NFZOYTHSXYYFLF-FUXRUBMQSA-N	520.615	3.279	10	40	KGCB	
CC(=O)O[C@H]1NC(=S)N(c2ccc(C)cc2)C(=O)[C@H]1/C=C1\C(=O)N(c2ccc(C)cc2)C(=S)N=C1O	97960958	IWSBVNXZLQSAJS-KOGNFMBASA-N	522.608	3.245	10	40	KGCB	
CCC(=O)Oc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1OC	408536900	TWLNWIJWSKBNLA-GDNBJRDFSA-N	520.279	3.282	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	409160320	GMQSHOWEKWCZNX-ZHHPLPSFSA-N	595.519	3.364	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	105499568	ILOSAIQZBOXJQV-SJJVXOANSA-N	534.682	3.416	10	40	KGCB	
COc1cc(/C=C2\SC(=S)N(CCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc(OC)c1OC	217391344	OPISQFOTHQBVRZ-MAHLYRAPSA-N	555.678	3.111	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1	409077863	AOCXYRSBHSQAPE-PNZYDNNZSA-N	643.516	3.314	10	40	KGCB	
COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21	108447979	ZTSVCXWVSJZOOQ-AWEZNQCLSA-N	520.446	3.275	10	40	KGCB	biogenic
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(I)c1OCC(=O)O	409044050	GKEUFWLRVIOICG-IZZDOVSWSA-N	556.696	3.083	10	40	KGCB	
Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)O)c(I)c3)C2=O)ccc1Br	408760285	WCULDHRZINUTKS-NTUHNPAUSA-N	585.148	3.492	10	40	KGCB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)n1	101140871	WFAVDRXEVOLKAA-UNOMPAQXSA-N	526.962	3.126	10	40	KGCB	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1OC	103539247	SJXHNPWXFTVMHO-PIVZXJMWSA-N	592.048	3.283	10	40	KGCB	
COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1	105303607	RXSFSLRRVHSVLE-UHFFFAOYSA-N	528.591	3.339	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3cc(C)n(-c4ccc(OC)cc4OC)c3C)C(=O)N=C2S1	41083839	JVZYUTVIOBFMDI-HRIUQOHOSA-N	501.590	3.123	10	40	KGCB	
COc1cccc(OCCCOc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2OC)c1	97964442	MNENMKVEPKRWBK-JLFKZYKSSA-N	544.611	3.173	10	40	KGCB	
CCN(CC)S(=O)(=O)c1ccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@@H](C(=O)NC2CCCC2)c2ccc(O)c(O)c2)cc1	150387009	LQJCGJMKJFTENT-SSEXGKCCSA-N	684.793	3.106	10	40	KGCB	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1	200417609	KMJPKUVSXFVQGZ-RVIFEJOKSA-N	716.604	3.195	10	40	KGCB	biogenic,in-vitro
Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C(=O)NC2=S)cc1C	409382022	JVMAZTWFGMKZPH-XDHOZWIPSA-N	558.454	3.135	10	40	KGCB	
CCCCN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc21	16733282	ZICLTGPBHBQOEX-KXEGMRRWSA-N	515.476	3.354	10	40	KGCB	
C[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)C[C@@H](C)O1	100861692	ICYMZKCGEWINLO-SKZDGECLSA-N	536.635	3.438	10	40	KGCB	
CN1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)cc2)CC1	225752139	IGXBZJBLYPCDJN-UHFFFAOYSA-N	508.669	3.342	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3cc(C)n(-c4cc(OC)ccc4OC)c3C)C(=O)N=C2S1	41083815	AMXYGCHMBGVFLJ-HRIUQOHOSA-N	501.590	3.123	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCCOCCOc1cccc(C)c1	408972666	QLEVDQPMKUUBEI-UHFFFAOYSA-N	533.375	3.380	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)O)cc3)C2=O)c(Br)cc1OC	409193316	JENLJDXCOLATLM-RIYZIHGNSA-N	505.346	3.386	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)C(=O)N=C2S1	41084043	YQTUQBJNAJZQSS-WTZVULCFSA-N	502.549	3.425	10	40	KGCB	
CCOc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)c2C)cc1	103596456	MWJJMVOHFBIDAS-PAMLCIOASA-N	520.615	3.361	10	40	KGCB	
COC(=O)COc1ccc(-n2c(C)cc(/C=C3\NC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)c2C)cc1	409400347	OWVFQHVHAXHGGU-MTJSOVHGSA-N	507.499	3.118	10	40	KGCB	
Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1	106709052	YAPKXUFHXXVSAX-UCQKPKSFSA-N	539.614	3.498	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	8450491	XQQAHQYIARMFOO-KZVLXBEFSA-N	521.639	3.272	10	40	KGCB	
COC(=O)[C@@H](C(=O)c1ccccc1)[C@@H](C(=O)C(=O)Nc1ccc(OC)cc1OC)C(=O)C(=O)c1ccc(C)cc1	102966036	QPGQKXWKGBTCRS-DNQXCXABSA-N	545.544	3.260	10	40	KGCB	
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccc(C(=O)O)c1	223143489	GRBJCZMIMJPBET-LOSJGSFVSA-N	505.644	3.492	10	40	KGCB	
COc1cc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)N(c4cccc(C)c4)N=C3C)cc2)nc(OC)n1	408529680	HOTXKXHNUUVOHF-ZHZULCJRSA-N	508.560	3.322	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(O)c(Br)c3)C2=O)cc1	409049525	XKLCOBBSZPGQKY-WUXMJOGZSA-N	524.121	3.370	10	40	KGCB	
CC[C@@H]1CCCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O	252393824	RVOHPGJKAIYRBA-YVPLBCMISA-N	532.713	3.160	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)cc1	408535402	SOMUKHAOPFTFKW-UCQKPKSFSA-N	510.506	3.379	10	40	KGCB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)C2=O)cc1	408984135	PUDBQHDTYSSYPQ-NVNXTCNLSA-N	503.305	3.150	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1cccc(OC)c1	1025456	FAKJPWSTZLZTRL-XSZPGNIMSA-N	521.639	3.359	10	40	KGCB	
COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1	408786817	WGODJGQWNFUYNJ-UGZUYNBGSA-N	506.555	3.246	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)O	409053883	DFFAVDZAMVUVRK-WLRTZDKTSA-N	509.696	3.241	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	409060703	UAWBENNWMKYYPC-KMBIYUNPSA-N	563.676	3.424	10	40	KGCB	
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\c1c(O)[nH]c(=O)n(-c2cccc(Cl)c2)c1=O	100558403	HMNYYINVCMPABE-YBEGLDIGSA-N	548.724	3.296	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCC(=O)Nc3ccccc3C)C2=O)cc1	409265093	MOZUMJSUKXLESI-QNGOZBTKSA-N	513.506	3.466	10	40	KGCB	
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccc(OCc2ccccc2)cc1	10113394	OOLOKDHADFLTLO-UHFFFAOYSA-N	509.628	3.185	10	40	KGCB	
COCCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	100860324	UJCBIDOEDKUQGE-RCCKNPSSSA-N	539.658	3.316	10	40	KGCB	
CCc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C(=O)NC1=S	408963817	AFIARPVMHIOLSB-KGENOOAVSA-N	508.625	3.135	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1cccc(C(=O)O)c1	59249617	QLNHJAOZWCKZGS-VXLYETTFSA-N	516.462	3.368	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(Cl)c1OC(=O)c1ccc(C)cc1	97964483	GVEIQIUGPOPRKM-KOPIEYAMSA-N	532.987	3.497	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1	6135935	CMJWKWBWQAZHFP-JOCHJYFZSA-N	524.647	3.316	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1cc(C)ccc1C	97964392	BKROWCHTBNWXBR-VFHVDCSJSA-N	528.612	3.391	10	40	KGCB	
CSCC[C@]1(C(=O)O)N[C@@H](c2cc(I)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	98003745	KRDVQZUTUDAXMY-KGYLXKDPSA-N	566.417	3.019	10	40	KGCB	
COc1cccc(C(=O)Oc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2Cl)c1	97964496	WFXJIYBOARDYMP-YXZMWACZSA-N	518.960	3.189	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCc1ccc2c(c1)OCO2	103856798	XNSACYGQHUSCKZ-UHFFFAOYSA-N	519.373	3.364	10	40	KGCB	
CCOCCCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S	12294117	FQYVKKKNTYIXGV-QCHSQVKSSA-N	502.662	3.244	10	40	KGCB	
CC(=O)[C@H](/N=N/c1ccc(S(=O)(=O)N[C@H]2NCC[C@@H](C)N2)cc1)C(=O)Nc1cccc2ccccc12	104123906	QFPFGDPWGJVJJQ-JXZRYSBTSA-N	508.604	3.053	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc3OC)CC2)cc1	223346083	SJMWGIZDVWGJGT-UHFFFAOYSA-N	501.649	3.160	10	40	KGCB	
C[C@@H](C(=O)OCC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)N1C(=O)c2ccccc2C1=O	12555429	DGQUANSRTZVJJE-ZDUSSCGKSA-N	516.893	3.282	10	40	KGCB	
CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)cc2)C(C(=O)OC)=C(C)N=3)cc1	33924380	WAIBQEVJCOVQIR-ZDQFFALBSA-N	519.623	3.180	10	40	KGCB	
COc1ccc(CCN2C(=O)/C(=C/c3c(NCCCO)nc4c(C)cccn4c3=O)SC2=S)cc1OC	100861883	OLNRPGNKDRAAKF-QNGOZBTKSA-N	540.667	3.258	10	40	KGCB	
O=C(COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1)Nc1ccc(F)cc1	409365697	VWYSDKZUOFYXFX-MTJSOVHGSA-N	504.430	3.418	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1	20060754	JKFJFTQKABDBLZ-UHFFFAOYSA-N	510.572	3.148	10	40	KGCB	
CCc1cc(-c2nn(CN3CCN(C)CC3)c(C)c2-c2nc3ccccc3n2C)c(O)c(CN2CCN(C)CC2)c1O	71382512	QRDJPKPEUKBXAS-UHFFFAOYSA-N	572.758	3.338	10	40	KGCB	
Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(I)c(OCC(=O)O)c(I)c2)C1=O	408781014	PVODGEQFPFKHCX-WUXMJOGZSA-N	632.148	3.334	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1	408946800	BCKIZFWZZPQWCH-RGVLZGJSSA-N	529.505	3.416	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccccc1OC	665429	KZANSCFKXXSWQT-XXMKCSCWSA-N	521.639	3.359	10	40	KGCB	
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3cccs3)C[C@H]2C(=O)O)SC1=S	256055357	CVPMUAPDSOLFIK-ZAODVUJUSA-N	515.638	3.487	10	40	KGCB	
CCN1C(=O)/C(=C\c2cn(CC(=O)N3CCCC3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	8778083	QJTHAPPYXWRRMN-UQQQWYQISA-N	548.665	3.192	10	40	KGCB	
Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C(=O)NC2=S)c(C)c1	408964596	DTQZBAYQSHHQRI-FYJGNVAPSA-N	508.625	3.190	10	40	KGCB	
CN(C)c1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc3c(c2)OCO3)cc1	1341848	VIWBYJCJNIHYHD-RNWIMVQKSA-N	556.623	3.296	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N1C(=O)/C(=C/c2cccc(OC)c2O)SC1=S	17223243	RBTNBMJAJATCHK-JEIQTDJMSA-N	509.565	3.452	10	40	KGCB	
CN1C(=O)C(=CNc2ccc(S(=O)(=O)Nc3nccc(/C=C/c4ccc(Cl)cc4)n3)cc2)C(=O)N(C)C1=O	100424697	FBGAZBIFAFFOJY-VMPITWQZSA-N	553.000	3.447	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccc(F)cc1	101153697	VHWFBPXSFLINHP-XQWBAOJFSA-N	537.573	3.281	10	40	KGCB	
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1O)CC2=O)NCCN1CCCC1	253399239	IQCWDWUWGNMBOD-AFXSQNOISA-N	546.712	3.410	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(Br)c1OCC(=O)OC	408911781	OMUQJISNYUYRLU-VIZOYTHASA-N	521.295	3.205	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1	104090534	DGXPIBLIIXYUQP-GSWFEHRJSA-N	513.561	3.066	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)cc1	248340988	VUAIQSVTXOLYCX-UBHRBETOSA-N	576.005	3.404	10	40	KGCB	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)NC(=O)N(c4ccccc4CC)C3=O)cc2)s1	408527251	FOJCFPMDCYGBCD-GHRIWEEISA-N	526.600	3.043	10	40	KGCB	
O=C(COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1)Nc1ccc(F)cc1	409364621	QMCLJKALXBFBOA-BKUYFWCQSA-N	504.430	3.418	10	40	KGCB	
CN1CCN(C(=O)CCCn2ccnc2)CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C1=O	643568326	YMLCEMAFHBVGQW-UHFFFAOYSA-N	531.657	3.084	10	40	KGCB	
COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NCCC(C)C)c1ccc(N(C)C)cc1	6076953	RAXFAXBYHJORAX-QHCPKHFHSA-N	538.674	3.449	10	40	KGCB	
CN(C)c1ccc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@@](C)(N=3)[C@@H]2C(=O)Nc2ccccc2)cc1	100936100	LYUDETRYFXGFLM-WXMHKRCVSA-N	510.619	3.391	10	40	KGCB	
COC(=O)c1ccc(Cn2cc(/C=C3\C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)c3ccccc32)o1	409392495	MXMLYGMYKDQTPA-VXLYETTFSA-N	513.462	3.464	10	40	KGCB	
CCC1=NN2C(=N)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)C(=O)N=C2S1	8817634	JMTZJCCKUTUYTC-FXJFSKHWSA-N	515.529	3.400	10	40	KGCB	
O=C(NC[C@H]1CCCO1)[C@@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	922685	RMVVTGIEIWBRKI-PDDLMNHVSA-N	572.641	3.477	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3cc(C)ccc3OC)CC2)cc1	22246936	JFAPHZZBOQEEHF-VWLOTQADSA-N	523.655	3.251	10	40	KGCB	
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccccc1C(=O)O	223143188	PVOJXYCRQBWGBJ-RPBOFIJWSA-N	505.644	3.492	10	40	KGCB	
O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Br)c(O)c(Br)c1	409044994	WZSJAEUELGAMFT-NYYWCZLTSA-N	511.082	3.492	10	40	KGCB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C/NCCc1c[nH]c2ccccc12	102953052	VBZMJLFMZIZKBR-SFQUDFHCSA-N	500.296	3.072	10	40	KGCB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1	408904578	LQXHPDXWMZHFLO-UHFFFAOYSA-N	505.955	3.494	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	3663536	NAPBMVHUBYICIE-VLOXRPPESA-N	542.455	3.332	10	40	KGCB	
COc1c(I)cc(I)cc1/C=C1/SC(=S)NC1=O	4257366	OFSLMAXQZDLQRS-FPYGCLRLSA-N	503.124	3.393	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2	16021637	SNQFSVOIYJLVRB-YMFVMPCESA-N	509.990	3.355	10	40	KGCB	
CCN1CCN(C2=NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)S2)CC1	19842294	FZXNEAAVZQXHMU-JWGURIENSA-N	501.630	3.379	10	40	KGCB	
CC[C@@H]1CCCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O	97947277	RVOHPGJKAIYRBA-JJLAUHSJSA-N	532.713	3.160	10	40	KGCB	
O=C(NC1CCCCC1)[C@H](c1ccc(N2CCOCC2)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21	905910	WWWPTIOMHNDSFP-YZNIXAGQSA-N	560.699	3.466	10	40	KGCB	
COc1c2c(cc3c1[C@@H](CN/C=C1\C(=O)N(c4ccc(Br)cc4)C(=O)N=C1O)N(C)CC3)OCO2	104149316	QYCQCPKTAMEYSR-LPPOOGIUSA-N	543.374	3.312	10	40	KGCB	
CCn1c(=O)n(CC)c2cc(N/C=C3\C(=O)NC(=O)N(c4ccccc4OC)C3=O)c(Br)cc21	408531219	NNGWTIJRIIDMOS-OUKQBFOZSA-N	528.363	3.193	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	408904231	GVCJUVKQQJKFQR-UHFFFAOYSA-N	583.379	3.055	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OC	408808728	NBROKRWVMVMAKI-RIYZIHGNSA-N	508.268	3.071	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N[C@@H](C)c4ccccc4)cc3)CC2)cc1	409143611	GMORVWKGYPQETJ-NRFANRHFSA-N	509.628	3.462	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1	103535177	VUAIQSVTXOLYCX-NIHHQJGFSA-N	576.005	3.404	10	40	KGCB	
COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1I	408772762	QZWGAFMGWTYODW-CXUHLZMHSA-N	534.306	3.126	10	40	KGCB	
COc1cccc(C(=O)Oc2c(Cl)cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2OC)c1	101394641	WKYOWANCOCJBRY-DUIHUKNUSA-N	548.986	3.198	10	40	KGCB	
O=C1C[C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1	108447944	INXXDSIIBTTXSG-CYBMUJFWSA-N	557.467	3.336	10	40	KGCB	biogenic
COc1ccc(N2CCOCC2)cc1C(=O)N1CCN(c2ncccn2)CCCN(C(C)=O)c2ccccc2C1	643554424	IOTXHSLWNVOPEU-UHFFFAOYSA-N	544.656	3.227	10	40	KGCB	
O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccc1O)CC2=O)NCCN1CCCC1	958317734	IQCWDWUWGNMBOD-UIOOFZCWSA-N	546.712	3.410	10	40	KGCB	
O=C1NC2(CCOc3cc(-c4ccc(F)cc4F)ccc3S(=O)(=O)N3C[C@H](O)C[C@@H]13)CCN(Cc1ccccc1O)CC2	1548889599	HUYOWALSSKWWGT-BVAGGSTKSA-N	613.683	3.395	10	40	KGCB	
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c(I)o1	103842495	WLKXRKFVSYJYTO-RUDMXATFSA-N	531.056	3.042	10	40	KGCB	
COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(OCC(=O)NCCc2ccccc2)cc1	58903832	KGZGMCPDDLGCLI-FDJRJZQMSA-N	504.583	3.276	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1Cc1ccccc1Cl	408882079	PEGFWAKKMWGPCN-UHFFFAOYSA-N	512.756	3.458	10	40	KGCB	
COc1ccc(CN2C(=O)/C(=C/c3c(N4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1	2358977	WXYHPXXDIPFXMK-ZHZULCJRSA-N	508.625	3.250	10	40	KGCB	
COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1[N+](=O)[O-]	103849168	NACHOAOLTFZOKD-WUXMJOGZSA-N	511.203	3.014	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\Nc3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)C2=O)cc1C	408530989	JYQBVKZDXRRDMW-XDJHFCHBSA-N	502.575	3.063	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1	409070842	MFSNDPVSVBIBJE-WOJGMQOQSA-N	528.926	3.488	10	40	KGCB	
Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)cc2Br)cc1	9260225	UIGQGZYCZRPKRM-UHFFFAOYSA-N	502.390	3.374	10	40	KGCB	
CS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCCOc4ccccc4Cl)cc3)C(=O)N=C2S1	41077746	HJRSYJLEHIEWCL-OPAADGBVSA-N	504.977	3.419	10	40	KGCB	
CCOC(=O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3ccccc3)C[C@H]2C(=O)O)SC1=S	256055856	WIYHYIBZXRGHSR-ZWMDSHQGSA-N	509.609	3.426	10	40	KGCB	
CCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccccn3c2=O)SC1=S	1301774	WTHNFWNKSTVNBA-SILNSSARSA-N	507.641	3.251	10	40	KGCB	
CCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC1=S	100763005	JTVLCJLREQVTIJ-JCMHNJIXSA-N	549.678	3.357	10	40	KGCB	
COC(=O)[C@H](C(=O)c1ccccc1)[C@H](C(=O)C(=O)Nc1ccc(OC)cc1OC)C(=O)C(=O)c1ccc(C)cc1	102966033	QPGQKXWKGBTCRS-ZEQRLZLVSA-N	545.544	3.260	10	40	KGCB	
CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(N(C)C)cc3)c2=O)=N[C@H]1c1ccc(O)c(OCC)c1	408731918	QTZQVPUDPWTWIK-YMSBRDKKSA-N	507.612	3.078	10	40	KGCB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n21	409012881	JCGMXXMJJMUUTI-NQCZSQBNSA-N	535.666	3.280	10	40	KGCB	
O=C(COc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1)Nc1ccccc1F	409380844	PNSWSBIIMRVKRU-UNOMPAQXSA-N	504.430	3.418	10	40	KGCB	
Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(S(N)(=O)=O)cc4)c3C)C(=O)NC2=S)cc1C	408967135	PZSIQZVWBPIQBL-LPYMAVHISA-N	508.625	3.190	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC(N)=O)c(OC)c3)C2=O)cc1OCC	409222494	DGNGPTDGJYXABL-CXUHLZMHSA-N	576.400	3.176	10	40	KGCB	
CN(CCCC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	97993328	GXFFAVVSTWITDG-UHFFFAOYSA-N	545.661	3.207	10	40	KGCB	
CCCN(CCC)c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O	9003978	LKSHAEMPVVAXLP-CQUHBBLWSA-N	520.702	3.018	10	40	KGCB	
C[C@H](OC(=O)CNC(=O)c1ccc(Br)o1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	103069584	UTAGIAWBJYFICV-LBPRGKRZSA-N	525.311	3.118	10	40	KGCB	
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1cc(Cl)c(Cl)cc1S(=O)(=O)O	95619724	UOJXCGAWGJWRNV-FZFLATATSA-N	507.333	3.362	10	40	KGCB	endogenous,in-man
COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1	409020727	SMTYHAOGVFTHMT-YDZHTSKRSA-N	514.538	3.111	10	40	KGCB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)c(OC)c1	6076944	MKHSIUILMPUQGI-DEOSSOPVSA-N	568.700	3.458	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	100334483	VJYGAMUOGKTXIL-ILIWDHLYSA-N	507.532	3.004	10	40	KGCB	
C[C@@H](OC(=O)CNC(=O)c1ccc(Br)o1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	103069586	UTAGIAWBJYFICV-GFCCVEGCSA-N	525.311	3.118	10	40	KGCB	
COc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	113625491	MXVVVISFZCCQFQ-UHFFFAOYSA-N	539.654	3.361	10	40	KGCB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(OCC(=O)OC)c(OC)c3)C2=O)cc1	408982497	HJPRSXLVEATOBZ-SXGWCWSVSA-N	564.332	3.080	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3ccc(OCCOc4cccc(OC)c4)cc3)C(=O)N=C2S1	41084097	QJHQLIRXBVEYNV-RYEIUNSYSA-N	514.585	3.164	10	40	KGCB	
O=C1/C(=C2\C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC(=S)N1CCS(=O)(=O)O	1829342	PHFYHKWWMNHULY-WUKNDPDISA-N	539.454	3.455	10	40	KGCB	
COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCC(=O)Nc1ccc(F)cc1	100252010	AXKVJBKBFQNTJK-ODLFYWEKSA-N	533.468	3.247	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccc(C)cc1	408874332	BHGDVRGCXLYKQR-UHFFFAOYSA-N	508.337	3.102	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409077862	AOCXYRSBHSQAPE-CBYYHRJHSA-N	643.516	3.314	10	40	KGCB	
O=C1C[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)O1	108447941	INXXDSIIBTTXSG-ZDUSSCGKSA-N	557.467	3.336	10	40	KGCB	biogenic
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1	408967035	RTBNQVFKKXJURZ-UHFFFAOYSA-N	579.416	3.306	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)OC	658685	CDZKBXSFWQEGID-NVNXTCNLSA-N	537.363	3.370	10	40	KGCB	
O=C1NC(=O)C(=Cc2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)N1	3217493	ZJYMSVVOFMVZQY-UHFFFAOYSA-N	524.121	3.238	10	40	KGCB	
COc1ccc(C(=O)NN2C(=O)/C(=C\c3cc(Br)ccc3OCC(=O)O)SC2=S)cc1	409330252	KJYZIGIMCSMVGP-CXUHLZMHSA-N	523.386	3.467	10	40	KGCB	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3c(OC)cccc32)S1	6190977	HDGVMJZHFUEPEP-UHFFFAOYSA-N	576.674	3.046	10	40	KGCB	
COc1ccc(N2C(=O)C[C@@H](C3([C@@H]4CC(=O)N(c5ccc(OC)cc5)C4=O)C(=O)c4ccccc4C3=O)C2=O)cc1	100839857	CQTSXFABBMXVLY-DNQXCXABSA-N	552.539	3.229	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC	408695063	OVMABJZSENGJHE-OQLLNIDSSA-N	556.353	3.036	10	40	KGCB	
CCCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	408800157	NHHKPOBVWZZYPT-OQLLNIDSSA-N	522.295	3.461	10	40	KGCB	
COCCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4OC)CC3)nc3ccc(C)cn3c2=O)SC1=S	97947662	ZKJUOUPZLQBPLA-JWGURIENSA-N	551.694	3.186	10	40	KGCB	
CCN(CC)c1cc2c(cc1N/C=C1\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C1=O)n(C)c(=O)n2C	408528509	HUIVPLGATJCYFN-DTQAZKPQSA-N	555.433	3.373	10	40	KGCB	
CCc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)C1=O	408534592	WDVPRYSQQCQASW-QGOAFFKASA-N	631.465	3.198	10	40	KGCB	
CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br	408954731	SJCQGRJQAJKBOA-WLRTZDKTSA-N	551.733	3.440	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc(OC)c(OC)c(OC)c3)c3sc4ncnn4c3O)CC2)cc1	22610023	WTWCMOKMDQHJLG-OAQYLSRUSA-N	511.604	3.442	10	40	KGCB	
COC(=O)COc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc3c(c2)OCO3)C(=O)N=C1O	59104143	ZWQUDJRXKJIGKX-VGOFMYFVSA-N	503.261	3.236	10	40	KGCB	
CCc1nn2c(=O)cc(COc3ccc(/C=C4/C(=N)N5N=C(c6cccnc6)SC5=NC4=O)cc3)nc2s1	97964817	DIPCAEDSHCRYST-MASFNPCMSA-N	542.606	3.355	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c(N3CCC(C(N)=O)CC3)nc12	100907880	HBWQOTQAGDWCMV-MOSHPQCFSA-N	537.642	3.245	10	40	KGCB	
COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	103920086	HUSZGXDYECTDAU-ULJHMMPZSA-N	550.597	3.246	10	40	KGCB	
COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1	408998463	QOSSSLQDOXPCFA-ORLXONFSSA-N	520.582	3.242	10	40	KGCB	
Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)c1C	6442829	XAYHHUOMJRVIFS-GBXCKJPGSA-N	550.685	3.190	10	40	KGCB	
CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)c(Cl)c3)C(=N)N21	20206259	FLOPIQWITHBQRQ-PMOKRTJVSA-N	504.977	3.419	10	40	KGCB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1OC	70704622	SJXHNPWXFTVMHO-SKJOVQEYSA-N	592.048	3.283	10	40	KGCB	biogenic
COc1cccc(OCCn2cc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)c3ccccc32)c1	101393808	BFZZBEGCAWJHIL-OSZNWEDFSA-N	523.596	3.350	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3cc(C(F)(F)F)ccc3Cl)S(C)(=O)=O)CC2)cc1	659839	NRCFXWFWZZRLQM-UHFFFAOYSA-N	505.946	3.482	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12	100761519	ZPZQEPFREMUJIB-WKHYQZIASA-N	530.672	3.463	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)NC2=O)cc(I)c1OCC(=O)N1CCCC1	409256075	JPBYXARBIRNSMK-ZROIWOOFSA-N	518.398	3.180	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1	409067319	QFDKBUVQFHLMRC-RCCKNPSSSA-N	550.545	3.306	10	40	KGCB	
CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(N)=O)c(Br)c3)C2=O)cc1OCC	409222080	ANTXCPVPLKAMNY-MHWRWJLKSA-N	546.374	3.167	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1	12542672	ZYSMYTIFPOHOPE-UHFFFAOYSA-N	506.525	3.217	10	40	KGCB	
CSCC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21	15240112	GQPHXLZRRROWND-FBAVSBLXSA-N	505.390	3.181	10	40	KGCB	
CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c1	17527847	LGGULSREUWWDBS-UNOMPAQXSA-N	528.637	3.075	10	40	KGCB	
O=C(O)COc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1I	150382288	PXLPTZUWVDQUCM-WUXMJOGZSA-N	634.189	3.191	10	40	KGCB	
CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccc(OC)cc1	101394149	CJMNTCGMVMCSAS-LCQIMXFNSA-N	544.611	3.173	10	40	KGCB	
COc1ccc(CCN2C(=O)N=C(O)/C(=C/c3[nH]c4ccccc4c3CCNC(C)=O)C2=O)cc1OC	1323212	QNAODWWNBCKQRA-HKWRFOASSA-N	504.543	3.409	10	40	KGCB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1cccc(OC)c1	708769	FAKJPWSTZLZTRL-XXMKCSCWSA-N	521.639	3.359	10	40	KGCB	
CCS(=O)(=O)C1=NN2C(=N)/C(=C/c3cc(Cl)c(OC(=O)c4ccco4)c(OC)c3)C(=O)N=C2S1	97964751	GXRLZDZNIRUHRF-STFAQDPBSA-N	522.948	3.172	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2	101323474	ORQUMGLKNGRRGD-NLPMMIMISA-N	535.959	3.362	10	40	KGCB	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4O)N[C@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1	102781629	PICRDHODHPRNLG-VYUAFQCHSA-N	511.534	3.398	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1	409093153	YLLWDAHZCKJPPH-LMSRTUJASA-N	656.559	3.229	10	40	KGCB	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3cc(C)ccc32)S1	98045434	OHVNMLUHXMURBB-UHFFFAOYSA-N	560.675	3.345	10	40	KGCB	
COc1cc(N2N=C(C)/C(=C/Nc3cc4c(cc3N3CCN(C)CC3)n(C)c(=O)n4C)C2=O)ccc1Cl	408529931	IHBPJLIWHQMKCR-SDXDJHTJSA-N	524.025	3.009	10	40	KGCB	
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408965139	GZFKIPNNTWYHPA-UDWIEESQSA-N	515.016	3.226	10	40	KGCB	
NC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)CC1	2195632	YUNJBQDYWKJEIG-UYRXBGFRSA-N	540.070	3.451	10	40	KGCB	
O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)SC1=S	101434828	HDNQBCYVSXCYCC-CIKBWMHTSA-N	565.632	3.333	10	40	KGCB	
Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCC(C(N)=O)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1	97971104	CLVBULJXQQZTLV-KGENOOAVSA-N	533.679	3.414	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCCOCCOc1ccccc1	408963669	IVLYYQQLLFHEAT-UHFFFAOYSA-N	533.375	3.366	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(I)c1OCC(=O)N1CCOCC1	409249098	MQIRRRRARJOMJX-WJDWOHSUSA-N	562.451	3.149	10	40	KGCB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409370459	RFKXPMYIXZEQLI-GZTJUZNOSA-N	593.228	3.116	10	40	KGCB	
CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=C\c3ccc(Cl)cc3Cl)SC2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	254483814	ONVSTDZDVBWLFL-KORIFOLJSA-N	620.485	3.278	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(I)c1OCc1ccccc1	408914948	SFIOWUVRPPIEHU-RIYZIHGNSA-N	508.337	3.135	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCCOCCOc1cccc(C)c1	408970958	BMXCOESYIYHJMA-UHFFFAOYSA-N	535.416	3.155	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1OCc1ccccc1	6878785	ZBJPZAWKTKIKSU-UHFFFAOYSA-N	506.296	3.313	10	40	KGCB	
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2ccc(F)cc2)cc1	13672188	VYKLIZSXNVDPGL-UHFFFAOYSA-N	513.591	3.183	10	40	KGCB	
CN(C)c1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1	100336500	XXYBJVCYQNURQG-HLADLETHSA-N	570.650	3.291	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccc(C)cc1	41077763	DJVSZBKBQLBXHW-WPTKKBASSA-N	514.585	3.083	10	40	KGCB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1	409410655	ZHPSIYJUZHESHR-UNOMPAQXSA-N	504.495	3.402	10	40	KGCB	
Cc1ccc(C(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2Cl)cc1	20206250	AIURJLJKGXXYJF-WMYZHHRISA-N	502.961	3.489	10	40	KGCB	
CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC(=O)OC)C2=O)c1	103846089	HCZXCIBDFMUTAI-GZTJUZNOSA-N	547.358	3.465	10	40	KGCB	
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4ccc(OC)cc4)CC3)C2)cc1Cl	408635995	NNYLIKGVIYDHAB-LJQANCHMSA-N	522.067	3.497	10	40	KGCB	
CCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCC(=O)Nc1ccccc1OC	9310593	ANYACKVWUKTBHD-YBFXNURJSA-N	502.570	3.397	10	40	KGCB	
CC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)[nH]c2ccccc12	2429532	PXSIKOFRONSQFB-PDGQHHTCSA-N	511.401	3.440	10	40	KGCB	
COc1ccc(OC)c(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1	10113324	YQCCDLKXAGXROB-UHFFFAOYSA-N	525.627	3.052	10	40	KGCB	
CCCCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccc(S(=O)(=O)O)cc2Cl)N=C1C	100500470	AHYTVLHFRIXXOM-AIMKKSDKSA-N	591.136	3.491	10	40	KGCB	
COc1ccc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)NC(=O)N(c4ccccc4OC)C3=O)cc2)cc1	408529035	GUHWRMHQUOTSPV-HMMYKYKNSA-N	522.539	3.083	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)cc1	101673515	AJFGSRGPRBRSGY-VXVLLVOOSA-N	561.978	3.096	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)c(OC)c3)C2=O)cc1	409047063	MLQMKVJOHNZZIU-HMAPJEAMSA-N	543.532	3.474	10	40	KGCB	
CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)c(Cl)c3)C(=N)N21	20206253	XSQQCJVYPMBNMF-AZFHZWMESA-N	506.924	3.320	10	40	KGCB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(O[C@@H](C)C(=O)O)cc4)c3C)C2=O)o1	409398725	GBQWSQNDMGKDKB-IXGURIBZSA-N	507.499	3.419	10	40	KGCB	
COc1cc(/C=C2\SC(=S)N(CCC(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc(OC)c1OC	100745058	OPISQFOTHQBVRZ-QPLUVRSASA-N	555.678	3.111	10	40	KGCB	biogenic
O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	102927128	HFRQEXSQHFHGJA-UHFFFAOYSA-N	552.630	3.423	10	40	KGCB	
COc1cc(/C=C2/C(=O)N(C)C(=S)N=C2O)cc(I)c1OCC(=O)Nc1ccccc1	97960966	LPPATHDHVHJSOV-RIYZIHGNSA-N	551.362	3.414	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408726208	AGSBRCJCFSCMCH-KEWOFRHOSA-N	563.417	3.062	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCc4ccc(C(=O)O)cc4)c3)C2=O)cc1	409070564	ZOVCJWSYLCWHQO-HMAPJEAMSA-N	500.463	3.417	10	40	KGCB	
CC(C)CCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2	6076945	UNBNYFYBCZXZOU-DEOSSOPVSA-N	566.684	3.212	10	40	KGCB	
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/N2N=C(c3ccccc3)C[C@H]2C(=O)O)SC1=S	256055853	WIYHYIBZXRGHSR-BODALNOCSA-N	509.609	3.426	10	40	KGCB	
Cc1ccc(CN2C(=O)/C(=C/c3c(N4CCN(C)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1	2337532	FCPGJOKIHPXTQP-QNGOZBTKSA-N	505.669	3.465	10	40	KGCB	
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N3CCOCC3)cc2)cc1	100336627	SJFBXCSIQNKDBS-GMCHKSTQSA-N	611.703	3.296	10	40	KGCB	
CN1C(=O)C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C(=O)N(C)C1=S	103856444	ZWKGJWZOYPECNX-UHFFFAOYSA-N	537.335	3.377	10	40	KGCB	
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccc(C(=O)O)cc1	223143690	PUQWUJACXIWWBE-RPBOFIJWSA-N	505.644	3.492	10	40	KGCB	
COC(=O)COc1c(OC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c1Br	409399709	MASMGFGCVURGIB-JYRVWZFOSA-N	540.164	3.233	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)CC2)cc1	16217025	CWNIOXIJGSJCRA-UHFFFAOYSA-N	505.946	3.482	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(O)c(OCC)c3)C2=O)cc1	408887875	RUCYGLNVNLIHPA-OQLLNIDSSA-N	550.305	3.239	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OCC(=O)O)cc3Br)C(=O)NC2=S)cc1	409383604	XZEGPUAWCQPVFW-OVCLIPMQSA-N	519.373	3.315	10	40	KGCB	
O=C(NC[C@@H]1CCCO1)[C@H](c1ccc(N2CCOCC2)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1	922687	RMVVTGIEIWBRKI-YZNIXAGQSA-N	572.641	3.477	10	40	KGCB	
CCOC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	103844491	FKLZDFWAVAHZKJ-VIZOYTHASA-N	608.341	3.027	10	40	KGCB	
CN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C(=O)NC1=S	408916257	AIUSGROLCJTALL-RIYZIHGNSA-N	523.308	3.035	10	40	KGCB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C/NC1CCN(Cc2ccccc2)CC1	2304081	XFPHBSLNSAYIQN-XSFVSMFZSA-N	530.366	3.012	10	40	KGCB	
COc1ccc(N2CCN(CC(=O)NCCN3C(=O)S/C(=C\c4ccccc4Cl)C3=O)CC2)cc1	12547114	PGYOTCDOXSYVKG-JWGURIENSA-N	515.035	3.323	10	40	KGCB	
COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)CC2)cc1	409388999	KVGIVUMTGVBBAW-SFHVURJKSA-N	522.465	3.207	10	40	KGCB	
COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)cc4)c(=O)n32)c1	409058578	SSQJNKOKMARQFL-SJJVXOANSA-N	533.650	3.032	10	40	KGCB	
COc1ccc2c3c(n(CCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(=O)c2c1OC)-c1ccccc1C3=O	604406278	AUWRWCRLLNGDOO-MOPGFXCFSA-N	551.599	3.428	10	40	KGCB	biogenic
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)cc1	101592632	QCWJBNRDIMBYET-WENIATCFSA-N	561.978	3.153	10	40	KGCB	
CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC	408802236	YPIFULZPXHHYFY-OQLLNIDSSA-N	503.305	3.309	10	40	KGCB	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1ccc(Br)cc1	408690761	WPNIZYRSAOLWHX-NJYVYQBISA-N	511.372	3.493	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1OCC(N)=O	409227541	ZFNMJUSQHJRMNT-NTUHNPAUSA-N	536.766	3.340	10	40	KGCB	
CCCCN1C(=O)/C(=C/c2c(N3CCN(C(=O)OCC)CC3)nc3c(C)cccn3c2=O)SC1=S	8858371	UDQHOHLBOTXIDZ-SDXDJHTJSA-N	515.661	3.283	10	40	KGCB	
CN1C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	16957364	OWYGARKGVCYZKJ-GRSHGNNSSA-N	502.390	3.468	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccccc1C	408925159	QFDLCOQZFNRLSO-UHFFFAOYSA-N	508.337	3.102	10	40	KGCB	
CC(C)N1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)C3=NN(c4ccccc4)C(=O)C3)CCO2)C1=O	643557871	YNQUYNOROIODSP-SSEXGKCCSA-N	532.641	3.419	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccco1	41085263	RCWFRFIVBPIXNV-GQFJHEMJSA-N	516.557	3.155	10	40	KGCB	
Cc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2cc3c(cc2N2CCN(c4ccccc4)CC2)n(C)c(=O)n3C)C1=O	408537245	ZSWKSNCANFNTDV-ZBJSNUHESA-N	565.634	3.091	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1	408551866	MZQCBKCKOPUAJD-UHFFFAOYSA-N	590.157	3.374	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(I)c1OCC(N)=O	409226119	OXFWKMIAMHZEAQ-MKMNVTDBSA-N	583.766	3.182	10	40	KGCB	
COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2OC)cc1	409388896	XRHORCQBZCWEPP-BKUYFWCQSA-N	546.492	3.296	10	40	KGCB	
O=C1OC[C@H](CN(C[C@@H]2COC(=O)O2)c2ccc(Cc3ccc(N(C[C@H]4COC(=O)O4)C[C@@H]4COC(=O)O4)cc3)cc2)O1	627276234	MLCPQYRYRCRICV-OQQNJPJOSA-N	598.561	3.032	10	40	KGCB	
COc1ccc(/C=C2/C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O	97966721	MDLCMGAWBHEXNK-HAHDFKILSA-N	569.570	3.213	10	40	KGCB	
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1	251459423	GRDOJTQCEDLFBR-RBZQAINGSA-N	553.523	3.263	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccccc1F	408879903	FZXCDHQGVVIUKD-UHFFFAOYSA-N	526.327	3.322	10	40	KGCB	
CC[C@H]([C@@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CCOC5)cc4)CC3)cc2)c1=O	96125887	ATSMHEZGOSROLG-VHFRWLAGSA-N	507.635	3.108	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC(=O)O	103852714	CSIZCGYPPNGHGP-KPKJPENVSA-N	570.336	3.124	10	40	KGCB	
CCN(CC)S(=O)(=O)c1ccc(N(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC2CCCC2)c2ccc(O)c(O)c2)cc1	150387007	LQJCGJMKJFTENT-PMERELPUSA-N	684.793	3.106	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(C)c(C)c1	409261033	AGIWDKIXUSSJGB-UHFFFAOYSA-N	516.348	3.232	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1	16740701	PERGYSVAUZMIST-FGGAIWKESA-N	513.566	3.466	10	40	KGCB	
COC(=O)C[C@@H](c1ccc(OCC(=O)O)c(OC)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97971980	FNGOBRCZQVUNFA-AWEZNQCLSA-N	568.487	3.155	10	40	KGCB	biogenic
CN(C)c1ccc(/C=c2\sc3n(c2=O)[C@@H]2c4ccccc4O[C@@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)cc1	100936102	LYUDETRYFXGFLM-ZWVCESGASA-N	510.619	3.391	10	40	KGCB	
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(OC)cc4)CC3)cc2c1	6134159	UVYSMQVAZYXJJC-RPLLCQBOSA-N	545.644	3.013	10	40	KGCB	
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)CC1	57050677	FLABGOHZTSNTJE-UHFFFAOYSA-N	501.381	3.486	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCCOc1cccc(C)c1	101394300	OJJIYTXFFLIUGF-LCQIMXFNSA-N	528.612	3.473	10	40	KGCB	
COC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	103858782	MHAYMOBAOIZBFH-VGOFMYFVSA-N	523.723	3.329	10	40	KGCB	
CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)S1	408761322	ILBAKSHSWWLXNV-SXGWCWSVSA-N	526.346	3.231	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1	408904651	MRRVQEVTOUTSKG-UHFFFAOYSA-N	518.389	3.074	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C/c3cc(Br)cc(OC)c3OC)C(=O)NC2=S)c(OC)c1	409065793	NHWBLDBNVGEMSV-RIYZIHGNSA-N	507.362	3.315	10	40	KGCB	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)ccc1OC(C)=O	408532546	IIKJDVQZXIFXMW-YBEGLDIGSA-N	520.279	3.282	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(Br)c1OCC(=O)N1CCOCC1	409246140	FOSGBXNBSWVTIO-JJBLJPBOSA-N	571.515	3.466	10	40	KGCB	
COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97971916	RXFMRYSOPUMXOP-OAHLLOKOSA-N	522.462	3.470	10	40	KGCB	biogenic
Cc1cc(C(=O)COC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	103007267	DLSFAAPOBRODJP-YFVLFDEISA-N	556.681	3.172	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccc(F)cc1	408787426	ZZLZSAGMHJCLGS-IGSWSUAKSA-N	509.603	3.489	10	40	KGCB	
O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	59924656	YPHXUWYICKXIPI-UHFFFAOYSA-N	536.492	3.144	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1OCC(=O)O	408771299	FOXJIVGFHMAUBE-VIZOYTHASA-N	503.305	3.204	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3cccc(C)c3)C2=O)cc1	409048203	RHQMZUAXOHJCKV-PXLXIMEGSA-N	513.506	3.466	10	40	KGCB	
CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC	409374392	OKHZOZLEOWCOCZ-OVCLIPMQSA-N	521.320	3.045	10	40	KGCB	
COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)ccc1OC(C)=O	2671879	JACXMHPNYUVIST-IYVASWNSSA-N	563.676	3.434	10	40	KGCB	
COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)ccc1OC(C)=O	2671877	JACXMHPNYUVIST-ORVZPOCUSA-N	563.676	3.434	10	40	KGCB	
Cc1ccccc1N1C(=O)NC(=O)/C(=C\NN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)C1=O	408535062	XKUXFXYJPKJOAH-LFIBNONCSA-N	519.311	3.178	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2	16020226	KVUTYLUNMAELQE-LBLLCNBYSA-N	517.969	3.223	10	40	KGCB	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1cc(Br)c(O)c(Br)c1	29747686	AIYBGIOCNVQEST-MLPAPPSSSA-N	515.183	3.371	10	40	KGCB	
CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccccc4)c(Br)c3)C(=N)N21	33356304	TZWYIKLUQZEUSF-UCSNHUBVSA-N	533.385	3.290	10	40	KGCB	
O=C(Cn1c(=O)sc2ccccc21)NN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	59690711	VZOREKWQMXWBIB-NXVVXOECSA-N	547.437	3.080	10	40	KGCB	
CCCN1C(=O)N(CCC)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(OC)cc4)C[C@H]32)C1=O	97956758	NKTLBSPJQNWLAS-DEOSSOPVSA-N	535.601	3.452	10	40	KGCB	
CCC[C@@]1(C(=O)OCC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21	20150742	SIDNEXDYTQIFQG-HXFQDRMMSA-N	507.587	3.076	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)OC	103852677	DAKRETPGQZRWPV-MDWZMJQESA-N	537.363	3.370	10	40	KGCB	
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C(/C)NCCc2ccc(S(N)(=O)=O)cc2)cc1	103921770	IISXYPWKVSJIFD-ULJHMMPZSA-N	535.582	3.108	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)O	408904735	NTVDBQXRXFZRPX-AWNIVKPZSA-N	572.764	3.248	10	40	KGCB	
NC(=O)COc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O	409263303	MAMIXIAFGVQCBL-WLRTZDKTSA-N	557.582	3.396	10	40	KGCB	
CN1C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C(=O)N(C)C1=S	103856449	TVXSKVAOFAHEFB-UHFFFAOYSA-N	537.335	3.377	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)cc4)c3)C2=O)cc1	409226523	UDBQRSMWKNXEDH-HAHDFKILSA-N	513.506	3.466	10	40	KGCB	
COc1cccc([C@H]2N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c1O	15276182	NKDHDPSFJYFXGY-OODISRMCSA-N	511.534	3.398	10	40	KGCB	
O=C(O)CCC(=O)NCCc1c(/C=C2\C(=O)N(Cc3ccc(F)cc3)C(=S)N=C2O)[nH]c2ccccc12	17207731	PSKAJKMJFXYKJG-UYRXBGFRSA-N	522.558	3.498	10	40	KGCB	
Cc1ccccc1N1C(=O)N=C(O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O	97968358	QKFOQUXVCHEDHG-SLTDHEAWSA-N	541.564	3.063	10	40	KGCB	
O=C(O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br	100448583	SGEAFRNXBKNBAA-WUXMJOGZSA-N	524.121	3.341	10	40	KGCB	
CCCCCN1C(=O)/C(=C/c2c(N3CCN(C(=O)OCC)CC3)nc3ccccn3c2=O)SC1=S	8858379	UKWPXXRBOXYJDQ-VLGSPTGOSA-N	515.661	3.364	10	40	KGCB	
Cc1ccc(C(=O)NN2C(=O)/C(=C3\SC(=S)N(NC(=O)c4ccc(C)cc4)C3=O)SC2=S)cc1	101016946	UNFRDGRPJIWNCF-FOCLMDBBSA-N	528.662	3.225	10	40	KGCB	
CN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C(=O)N(C)C1=S	103856460	HHVPDNIPZBSHEH-UHFFFAOYSA-N	536.347	3.167	10	40	KGCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC	100305685	YHHYYQRJDIVHQQ-MOSHPQCFSA-N	524.624	3.342	10	40	KGCB	
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C3CCCC3)C2=O)CC1	8858375	LZXMODNZDMDLCB-SDXDJHTJSA-N	513.645	3.117	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1	408543227	NVSRMHUKWDACNH-UHFFFAOYSA-N	507.612	3.499	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	105499810	DCEMFPKKWFRFMD-VLOXRPPESA-N	542.455	3.332	10	40	KGCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\NN3C(=O)c4cccc5c(Br)ccc(c45)C3=O)C2=O)cc1C	408528319	HHQOFZRFOQRBDJ-WOJGMQOQSA-N	533.338	3.487	10	40	KGCB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1	6135925	MMSUOZBGIKEQMG-HSZRJFAPSA-N	536.658	3.346	10	40	KGCB	
CC(C)N1CC[C@@H](CNCc2cc(I)cc(I)c2O)C1	48277679	TXDBJGFDQCZZEZ-NSHDSACASA-N	500.162	3.421	10	40	KGCB	
COC(=O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I	408851901	BIOYDBSZVXYCSC-AWNIVKPZSA-N	603.138	3.411	10	40	KGCB	
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409381346	FKITYYYWOZKHJS-LICLKQGHSA-N	548.777	3.007	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	105499575	NTFMETIYKCDPGT-XQJRBFNUSA-N	587.452	3.241	10	40	KGCB	
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccc(C(=O)O)cc1	223143811	PUQWUJACXIWWBE-DQEYMECFSA-N	505.644	3.492	10	40	KGCB	
O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)c(I)o1	408952965	NNIMOHBQFIFOLB-UXBLZVDNSA-N	503.115	3.478	10	40	KGCB	
O=C(NN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=S)c1ccc(Cl)cc1	40940344	WHYOZPRVUOSCCN-CPNJWEJPSA-N	518.016	3.124	10	40	KGCB	
COc1ccc(CCN2C(=O)/C(=C/c3c(N4CCN(C)CC4)nc4ccc(C)cn4c3=O)SC2=S)cc1	100930942	JXKIIZBPIMTYAJ-JWGURIENSA-N	535.695	3.207	10	40	KGCB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1	408967388	VKNZBHYSORVUGG-UHFFFAOYSA-N	532.416	3.464	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2789082	NTDMANYJGZWZOT-GSOQPGDSSA-N	526.014	3.246	10	40	KGCB	
COc1ccc2c(c1)[C@@]1(C(=O)N2C)N(C)C[C@@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O	51353932	OPFBKANLQKPPOB-XZZVZQAVSA-N	520.636	3.383	10	40	KGCB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)C1=O	102988855	CWDCATVFSHWDRA-LJAQVGFWSA-N	564.664	3.155	10	40	KGCB	
O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1cc(I)c(O)c(I)c1	408692839	WOBBQBSUTBNENR-BJMVGYQFSA-N	552.106	3.006	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(C)cc1	408819655	ZYBKCKLIEVXRAP-UHFFFAOYSA-N	506.296	3.327	10	40	KGCB	
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c(=O)n32)cc1	409037063	SGGYJPJLMYTWJE-DBXPASCUSA-N	592.674	3.330	10	40	KGCB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c1C	101101776	QDOSMSTYTLMYCB-PLWGRFDCSA-N	535.586	3.179	10	40	KGCB	
CCc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	101317121	JAPCGIDKDUYKKT-CVRJGYJLSA-N	531.996	3.477	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1OCC(=O)O	409041895	KPZPYJMQHVZHDJ-IZZDOVSWSA-N	509.696	3.241	10	40	KGCB	
O=C1NC(=S)NC(=O)C1=Cc1cc(Br)cc(Br)c1OCc1ccc(C(=O)O)cc1	409065999	LHZWXZBWDAGKIZ-UHFFFAOYSA-N	540.189	3.403	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccccc4C)c3)C2=O)cc1	409269597	KOEIZPBLWYMAPP-JCMHNJIXSA-N	513.506	3.466	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccccc1Cl	103761236	DVABNQMYNIEPRY-UHFFFAOYSA-N	528.755	3.447	10	40	KGCB	
COc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCN(CCNC(=O)CCN4C(=O)/C(=C\c5ccc(OC)c(OC)c5)SC4=S)CC3)C2=O)cc1OC	150443648	UHHLOBOLHMIRKI-MQYBUBRJSA-N	785.992	3.474	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1	409064178	CIMXVRSYRKZFMK-XSFVSMFZSA-N	508.508	3.225	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(I)c1O	409230609	DITKHBXFRBOZMT-NTUHNPAUSA-N	508.337	3.454	10	40	KGCB	
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)OC)c(Br)c3)C(=O)NC2=S)cc1	409383406	XOMHNNUPRMPJND-MHWRWJLKSA-N	503.374	3.395	10	40	KGCB	
O=C(O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br	409065340	KQLSQPJPUURTAV-LFYBBSHMSA-N	569.118	3.250	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc(I)c1OC(C)C	409223283	YRXSAGNUIDLNDN-VGOFMYFVSA-N	507.284	3.148	10	40	KGCB	
CN1CCN(C(=O)CCCn2cccn2)CCOc2ccc(N3CCOCC3)cc2Cc2cccc(c2)C1=O	643568052	JSSHTWNAEJIQTK-UHFFFAOYSA-N	531.657	3.084	10	40	KGCB	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(N3CCN(c4ccccc4F)CC3)nc12	97947261	VTSAGBCDSPXERZ-HKWRFOASSA-N	553.641	3.145	10	40	KGCB	
CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1I	408984706	SQJNOTPFHBLTBJ-BOPFTXTBSA-N	548.333	3.462	10	40	KGCB	
O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Br)c(O)c(Br)c1	409045684	HCUWAYLDEYEVTI-VZUCSPMQSA-N	511.082	3.492	10	40	KGCB	
COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4F)c(OC)c3)C2=O)cc1	409385227	ICXFWGOAFOEFOJ-UYRXBGFRSA-N	547.495	3.305	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	59418533	VIHJJUOVIXAXJH-QKSFETHESA-N	521.639	3.272	10	40	KGCB	
COCCCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccccn3c2=O)SC1=S	97947239	UNHNPTOZKRPJBF-FXBPSFAMSA-N	539.658	3.398	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)ccc1OCc1cc(=O)n2nc(C)sc2n1	97964370	WFOAAKMYWOHHCO-MBRQZNNDSA-N	547.578	3.307	10	40	KGCB	
CC1=NN(c2ccc(Br)cc2C)C(=O)/C1=C\Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C	408530065	KYZFBGCRKILEIJ-CYVLTUHYSA-N	552.477	3.418	10	40	KGCB	
COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I	408780739	JIDWAPYRMUGWNT-RIYZIHGNSA-N	540.697	3.163	10	40	KGCB	
COc1ccc(CCN2C(=O)/C(=C/c3c(N4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1	1482218	GJGGZSYNCXSCBK-PGMHBOJBSA-N	522.652	3.292	10	40	KGCB	
COc1ccc(N2CCN([C@@H](c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C[C@H]3CCCO3)CC2)cc1	19940337	UCGXTNYNJSOBDU-SQHAQQRYSA-N	529.645	3.231	10	40	KGCB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2Cl)cc1	97964521	QAZNDLVKYDWINP-UJADIJFVSA-N	539.016	3.037	10	40	KGCB	
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)[C@@H]1/N=N\c1ccc(S(=O)(=O)O)cc1	102252316	DWYWPBYWDAZKNX-MVZUJROASA-N	507.333	3.362	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1cccc(F)c1	408893586	HCCHSUYWCWTPPB-UHFFFAOYSA-N	526.327	3.322	10	40	KGCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(N4CCOCC4)o3)C2=O)c(OCC)c1	408934032	CHVFEPGXURFXHA-LFIBNONCSA-N	534.363	3.343	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	409060587	VANHKDBAKBZNAN-UHFFFAOYSA-N	553.681	3.295	10	40	KGCB	
Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(N(C)C)cc2)c1	6195596	HUYHWCBAFJZDQU-HYBUGGRVSA-N	550.685	3.190	10	40	KGCB	
O=C(/C=C/c1ccc(O)c2c1[C@@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O	67902758	SNKFFCBZYFGCQN-FTMLNOBWSA-N	718.620	3.335	10	40	KGCB	biogenic,in-vitro
Cc1ccc2nc(N3CCN(c4ccccc4F)CC3)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(=O)n2c1	97947289	CYJKIUOPQDUPFS-ZHZULCJRSA-N	553.641	3.145	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N\c1c(Br)cc(S(N)(=O)=O)cc1Br	104090556	ZOMDCGVPJVGIFG-QTUOYIBBSA-N	573.223	3.277	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1	408910962	MIFVVYKTHUXMQP-OQLLNIDSSA-N	518.389	3.122	10	40	KGCB	
COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Br)c1OCC(=O)N1CCOCC1	409221559	RZGKVROSYPPGPM-JQFNYASXSA-N	557.488	3.076	10	40	KGCB	
C[C@@H](Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I)C(=O)O	409398412	ALQSQHOTMMPSPA-QVASGMJFSA-N	604.138	3.209	10	40	KGCB	
O=C(O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	103859705	ZMFLIYODSZXQCZ-RIYZIHGNSA-N	524.121	3.341	10	40	KGCB	
Cc1cc(N2C(=O)NC(=O)/C(=C\NN3C(=O)c4cccc5c(N6CCOCC6)ccc(c45)C3=O)C2=O)ccc1Br	408536290	VUGDKNJDRPQKLJ-XSFVSMFZSA-N	604.417	3.015	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(I)c1OCC(=O)O	409050061	ZTVACINODDICEH-WLRTZDKTSA-N	570.723	3.391	10	40	KGCB	
COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1	409184096	FAFVIVOYLQCKNU-ULJHMMPZSA-N	513.550	3.450	10	40	KGCB	
CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Br	14010675	KELDUEODCRSQBD-YBEGLDIGSA-N	503.305	3.066	10	40	KGCB	
CCCC1=NN2C(=N)/C(=C/c3ccc(OCc4cc(=O)n5nc(C)sc5n4)c(OC)c3)C(=O)N=C2S1	97964687	OCHAYHNNHFWRKU-QWFXQQHISA-N	523.600	3.466	10	40	KGCB	
COc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1	409085224	YXWSPECAYNLAFN-MHWRWJLKSA-N	558.375	3.174	10	40	KGCB	
CN1C(=O)/C(=C\c2cc(I)cc(I)c2O)SC1=S	4509562	FEQCSKRPBJZEBY-FPYGCLRLSA-N	503.124	3.432	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)ccc3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408718783	IYIZIZRPMSIBJT-VLOXRPPESA-N	589.455	3.175	10	40	KGCB	
CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C/c3ccc(N4CCOCC4)cc3)c2=O)=N1	409059489	RPEJIQISYMKKTL-QPJBPQEWSA-N	561.660	3.144	10	40	KGCB	
CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC(N)=O	409206474	OSMGYPSVAMDWDW-ZDLGFXPLSA-N	506.005	3.457	10	40	KGCB	
NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O	409219095	IWUMRNMTPGFMGO-WUXMJOGZSA-N	513.131	3.286	10	40	KGCB	
COCCCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccccn3c2=O)SC1=S	100860228	UNHNPTOZKRPJBF-HEHNFIMWSA-N	539.658	3.398	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(Br)cc1OCC(=O)O	103852814	PLFDPIPWINRQRG-KPKJPENVSA-N	523.336	3.282	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC(=O)OC	408755368	KXAYYRIZWMMMPZ-MHWRWJLKSA-N	517.332	3.374	10	40	KGCB	
O=C1/C(=C/c2c(NC[C@@H](O)c3ccccc3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	2376084	ZNGFGGUNGCIFEZ-XLZBRSFNSA-N	508.625	3.220	10	40	KGCB	
O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	20485627	IOLJZTYGEBAPEP-UHFFFAOYSA-N	510.031	3.174	10	40	KGCB	
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]21	100422531	KEARZKQZRIIMQC-OJXRJRMYSA-N	509.628	3.070	10	40	KGCB	
Cc1cc(Br)ccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O	408967448	RPRPDFUOLDOSLU-UDWIEESQSA-N	557.426	3.479	10	40	KGCB	
O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1O	409044363	BOFMSTNXMXUUDX-WUXMJOGZSA-N	511.082	3.492	10	40	KGCB	
O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]3O[C@H](CCOc4ccccc4C(=O)N4CCN(Cc5ccccc5O)C[C@@H]14)CC[C@@H]3O)CC[C@@H]2O	514287366	JIQFJZBXYXYMSU-GOCPQXJUSA-N	991.152	3.052	10	40	KGCB	
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	2307868	ANNMFYDZXMVBCO-WQRHYEAKSA-N	507.499	3.461	10	40	KGCB	
CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2\Sc3ccc(Cl)cc3N2C)c(=O)n1CC	97964018	DKSMAXMUDKZHLV-AERNQAQFSA-N	555.081	3.398	10	40	KGCB	
COC(=O)C1=C(C)N=c2s/c(=C/c3c(F)c(F)c(F)c(F)c3F)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	101579202	HVLORJSCRYXKHX-PBAKHKOTSA-N	523.483	3.170	10	40	KGCB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1cccc(F)c1	409399374	HMGWKMMAYPSNSK-GRSHGNNSSA-N	506.446	3.221	10	40	KGCB	
CCOC(=O)[C@@H](C)Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC	409406486	KEITVEAPDRBXAO-YDRQLGOLSA-N	536.322	3.092	10	40	KGCB	
Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	3347864	UEXCBPORCAXEDC-UHFFFAOYSA-N	511.629	3.133	10	40	KGCB	
COc1ccc(N2C(=O)/C(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)C(=O)NC2=S)cc1	408752758	JYFBTHBUUCBBIT-NVNXTCNLSA-N	505.346	3.223	10	40	KGCB	
Cc1ccc(COc2ccc(/C=C3/C(=N)N4N=C(CC(=O)N5CCOCC5)SC4=NC3=O)cc2)cc1	13769044	OOMPYXCKWNRBRR-PAMLCIOASA-N	503.584	3.442	10	40	KGCB	
CN(C)c1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	514287388	RJPJSSHYMPJFDX-CLWAWUJFSA-N	619.807	3.447	10	40	KGCB	
O=C(O)COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br	100215896	TUQUULBBROISNU-LFYBBSHMSA-N	542.111	3.481	10	40	KGCB	
COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1Cl	1816448	VDKUHKZAAOSHCK-RNHBDSLOSA-N	512.031	3.144	10	40	KGCB	
CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(N3CCOCC3)cc2)c2ccccc2)cc1	10113366	ABUVAQRFZTWMCA-UHFFFAOYSA-N	509.628	3.434	10	40	KGCB	
COc1cccc(OCCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)c1	20206145	XDWNSZAHWZABSZ-RYEIUNSYSA-N	514.585	3.164	10	40	KGCB	
COc1ccc(C(=O)Oc2c(I)cc(/C=C3/C(=O)NC(=O)N=C3O)cc2OC)cc1	2801599	DSOBGUATNRYRCQ-UHFFFAOYSA-N	522.251	3.117	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(Br)c1OCC(=O)O	408915589	YHLLVLZECOVOKL-MKMNVTDBSA-N	507.268	3.117	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	105497426	BIIJYGPQHWRKEO-ZSJKCPIUSA-N	551.665	3.367	10	40	KGCB	
O=C1OC[C@H](CN(C[C@H]2COC(=O)O2)c2ccc(Cc3ccc(N(C[C@H]4COC(=O)O4)C[C@@H]4COC(=O)O4)cc3)cc2)O1	627276233	MLCPQYRYRCRICV-OJJQZRKESA-N	598.561	3.032	10	40	KGCB	
Cc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	409197722	NFAMZIYTOMNAAW-STZFKDTASA-N	507.547	3.243	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1cc(C)ccc1C	101394094	PIQTXAHGHPVKEZ-VFHVDCSJSA-N	528.612	3.391	10	40	KGCB	
O=C1NC(=O)C(=Cc2cc(Br)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1	409045669	GYHDYUJWCQAFBJ-UHFFFAOYSA-N	525.109	3.448	10	40	KGCB	
COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)c1	6076949	GZLGYRXFSWGIHJ-QHCPKHFHSA-N	538.674	3.449	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)O	408904183	FZUQUXRXLZKIPR-WLRTZDKTSA-N	572.764	3.248	10	40	KGCB	
Cc1cc(Cl)c2c(c1)[C@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2	16021636	SNQFSVOIYJLVRB-RISAILHGSA-N	509.990	3.355	10	40	KGCB	
COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)/C2=C(/C)NCCc2ccc(S(N)(=O)=O)cc2)cc1	20288668	KBQAQMSBIMFBDT-ULJHMMPZSA-N	508.575	3.339	10	40	KGCB	
COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	101727922	QWSRYZQHIQAKSY-YVLHZVERSA-N	572.402	3.482	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)N[C@]4(C(=O)Nc5ccc(CC)cc54)[C@H]3C2=O)cc1	103519355	ZNPVSTAJCIHMET-ZWCIDBAPSA-N	555.587	3.005	10	40	KGCB	
COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H]2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@H]1O)N2C)OCO4	257513008	PKVRCIRHQMSYJX-VKEDKJKNSA-N	761.850	3.413	10	40	KGCB	
CC(C)Oc1c(I)cc(I)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O	108423776	LXUSONQZYVGTGB-UHFFFAOYSA-N	554.122	3.117	10	40	KGCB	
COc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC	113625641	PNEODHCGEDWYDM-UHFFFAOYSA-N	539.654	3.361	10	40	KGCB	
COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97971847	UNQPTQWVWUUZDS-ZDUSSCGKSA-N	540.477	3.406	10	40	KGCB	biogenic
COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408757980	FFYZSQONKFDPLL-SXGWCWSVSA-N	556.372	3.240	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1	16217028	ZGRUGSNQMIJVMY-UHFFFAOYSA-N	525.627	3.257	10	40	KGCB	
CCOC(=O)C1=C(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)NC(=O)N[C@H]1c1ccco1	24002540	GWIXNFKCMQAYAE-QFIPXVFZSA-N	500.463	3.083	10	40	KGCB	
COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3Cl)CC2)cc1	408554405	CPPGLJVXAMXNML-UHFFFAOYSA-N	508.040	3.251	10	40	KGCB	
COCCN1C(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)C(=O)N(c2ccccc2)C1=O	409009149	XLKGPQXRAOHICZ-WJDWOHSUSA-N	536.322	3.334	10	40	KGCB	
O=C1N[C@H](c2cc(Br)cc(Br)c2O)[C@@H](C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)N1	97984742	ZNVNQRBHVROZRQ-HWWQOWPSSA-N	539.102	3.416	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1cccc(F)c1	408900192	TZEHPSKFFJDLSA-UHFFFAOYSA-N	510.259	3.157	10	40	KGCB	
COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)cc1OC	6076899	HKAPTGGITWJJKP-XMMPIXPASA-N	568.700	3.458	10	40	KGCB	
COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)N1CCOCC1	206907439	ZTUSLGQIIJYCAU-MOSHPQCFSA-N	548.042	3.132	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)C2=O)cc1	408537781	XEUMVPHJOXAEGG-DEDYPNTBSA-N	517.450	3.498	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	8450490	XQQAHQYIARMFOO-GOOXQAOHSA-N	521.639	3.272	10	40	KGCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4OC)c(OC)c3)C2=O)cc1	409378436	PCVUDYUQKRODTC-XSFVSMFZSA-N	531.521	3.396	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCC4)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1	409055082	CGZDGBKBCGMCNW-OWXSRONMSA-N	503.624	3.407	10	40	KGCB	
COc1ccc(N2CCN([C@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)cc1	19940986	XCUMOWSHSDKMQI-WNCULLNHSA-N	529.645	3.231	10	40	KGCB	
CCN(CC)c1ccc(CNC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	225862680	WUTYRANARARQBP-UHFFFAOYSA-N	515.417	3.220	10	40	KGCB	
Cc1ccccc1N1C(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C(=O)NC1=S	408782297	HDCACYQLKMVADO-WUXMJOGZSA-N	648.216	3.499	10	40	KGCB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OS(=O)(=O)c1ccccc1	409073967	ONRPGKZXXHHZMH-WOJGMQOQSA-N	620.377	3.440	10	40	KGCB	
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4cccc(Br)c4)CC3)CC2)cc1	60028716	DCEUENLAWRXRIG-UHFFFAOYSA-N	536.492	3.348	10	40	KGCB	
COc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2OC)cc1	101394457	BYOKUWJUSFCRRF-LCQIMXFNSA-N	544.611	3.173	10	40	KGCB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccc2c(c1)OCO2	103856624	OLXBVYBDTPWHFO-UHFFFAOYSA-N	519.373	3.364	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N\c1c(Br)cc(S(N)(=O)=O)cc1Br	104090549	ZOMDCGVPJVGIFG-MOENWIOGSA-N	573.223	3.277	10	40	KGCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\N1C(=O)/C(=C\c2cccc(OC)c2O)SC1=S	104303731	RBTNBMJAJATCHK-LVQLHOOYSA-N	509.565	3.452	10	40	KGCB	
CCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OC)c(OC)c3)C2=O)cc1	408802299	YCGJNGKYMCBAPD-OQLLNIDSSA-N	550.305	3.152	10	40	KGCB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCC(=O)OC(C)C	409405968	JBHJZYMIZWWPBR-SXGWCWSVSA-N	536.322	3.092	10	40	KGCB	
CCCN(CCC)c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O	13786888	IJSWRMUKAVQFBN-UWCCDQBKSA-N	520.702	3.018	10	40	KGCB	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)/C(=C/c4ccccc4)SC3=S)cc2)nn1	101001384	GSIGSQBOEDWIKZ-AQTBWJFISA-N	541.636	3.126	10	40	KGCB	
CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cc(I)cc(OC)c3O)C2=O)c1	103844526	YLOJNPKCVXPBJA-OQLLNIDSSA-N	552.321	3.469	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccccc1Br	408891780	VGYHFEVEJOHWRN-UHFFFAOYSA-N	557.138	3.391	10	40	KGCB	
COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(OCC(=O)NCCc2ccccc2)cc1	58903836	KGZGMCPDDLGCLI-KRFWEUHSSA-N	504.583	3.276	10	40	KGCB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12	103846450	QDBWDZNWQZFYOA-MOSHPQCFSA-N	553.438	3.094	10	40	KGCB	
O=C1N[C@H](c2cc(Br)cc(Br)c2O)[C@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1	195529188	ZNVNQRBHVROZRQ-HSMVNMDESA-N	539.102	3.416	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408734647	BFHSJQVKENWXDP-UHFFFAOYSA-N	568.236	3.048	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl	409005623	FQHFJXIBRIMDLB-NLZIUFDSSA-N	569.039	3.197	10	40	KGCB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(I)c1OCC	409392765	NNHMXWZWNPMRJM-NTEUORMPSA-N	507.284	3.150	10	40	KGCB	
CN(C)c1ccc(CN[C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NCCN2CCOCC2)cc1	12490854	KJYDLZBZUBWPDV-ATACATFBSA-N	514.755	3.407	10	40	KGCB	biogenic,in-vitro
CC[C@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CCOC5)cc4)CC3)cc2)c1=O	96125889	ATSMHEZGOSROLG-OREGWCPLSA-N	507.635	3.108	10	40	KGCB	
COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12	97971915	RXFMRYSOPUMXOP-HNNXBMFYSA-N	522.462	3.470	10	40	KGCB	biogenic
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1c(C)cccc1C	101394070	JGURRZPDKQHUPA-VFHVDCSJSA-N	528.612	3.391	10	40	KGCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCCOCCOc1ccccc1C	408970950	FEHGSGKKBQPNIL-UHFFFAOYSA-N	535.416	3.155	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1cccc(OC)c1	708770	FAKJPWSTZLZTRL-GJFKPFFXSA-N	521.639	3.359	10	40	KGCB	
O=C1NC(=S)NC(=O)C1=Cc1cc(I)c(OCc2ccccc2)c(I)c1	105670785	ZVSJENUOPITLDP-UHFFFAOYSA-N	590.180	3.389	10	40	KGCB	
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(N4CCOCC4)cc3)cc2)cc1OC	13632094	BJGCUFLSWNXMLQ-UHFFFAOYSA-N	525.627	3.296	10	40	KGCB	
COc1ccc(N2CCN(CCCNC(=O)CCc3nnc4n(Cc5ccccc5)c(=O)c5ccccc5n34)CC2)cc1	97986855	KTULWUBLDCSIBM-UHFFFAOYSA-N	579.705	3.362	10	40	KGCB	
O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(I)o1	408743596	WGYCDQWXGCRNSG-YRNVUSSQSA-N	503.115	3.478	10	40	KGCB	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1Cl	409266462	YZKVSIJEHBFUTR-UHFFFAOYSA-N	538.807	3.433	10	40	KGCB	
COc1ccc(N2CCN(C(=O)CN3CC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@@H]4C3)CCOCC5)CC2)cc1	1615126458	VOHRXPOVLHIOQP-KINHPLIHSA-N	643.829	3.025	10	40	KGCB	
Cc1ccccc1COc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1	9280918	KKQNMLRRKSGKGA-PAMLCIOASA-N	503.584	3.442	10	40	KGCB	
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OC(=O)c1ccc(F)cc1	101396588	BCEUEUFKCVFUHX-IXNLWNGPSA-N	530.559	3.453	10	40	KGCB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	101621265	NTDMANYJGZWZOT-YLVTVWEBSA-N	526.014	3.246	10	40	KGCB