smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCC1CCOCC1	217700790	QULHNGUBUFBUDR-VWLOTQADSA-N	461.562	3.905	70	50	JHIA	biogenic
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCC1CCOCC1	217700696	QULHNGUBUFBUDR-RUZDIDTESA-N	461.562	3.905	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3ccccc3)[C@H]21	217935062	XDYUFFUJNSAXOX-SANMLTNESA-N	485.540	3.568	70	50	JHIA	biogenic
COC(=O)[C@H](Cc1ccccc1)NC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2	217724553	ROXXVBDOTANZJA-BVZCLVNKSA-N	495.572	3.852	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217793978	JURGCQRZTRVGFQ-FQEVSTJZSA-N	497.544	3.531	70	50	JHIA	biogenic
COc1cc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)ccc1O	217785912	BWGTWGIWNBYCPK-IBGZPJMESA-N	474.513	3.956	70	50	JHIA	biogenic
Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O	217847655	NBPKJRAKIYTKST-FQEVSTJZSA-N	465.941	3.671	70	50	JHIA	biogenic
CC(C)[C@H](NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C(C)C	217677534	MBYSLJMFXQYDKZ-OFNKIYASSA-N	461.566	3.961	70	50	JHIA	biogenic
COc1ccc([C@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)c(OC)c1OC	218001176	HDTJAUZMUYCGQD-LJQANCHMSA-N	465.502	3.572	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3CCc4ccccc4C3)[C@@H]21	217648682	MTQILWPSVRQRNF-HHHXNRCGSA-N	497.551	3.794	70	50	JHIA	biogenic
COc1cc(CBr)c(OCCCS(=O)(=O)Cl)cc1CBr	100653630	ZIZASAIDVAPLAY-UHFFFAOYSA-N	450.576	3.823	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)[C@@H]21	217721281	JBPDOGBIAIQHJL-HSZRJFAPSA-N	497.429	3.875	70	50	JHIA	biogenic
COc1ccc2cc(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cnc2c1	217713338	UYWZRMVWZXPPSL-VWLOTQADSA-N	464.481	3.997	70	50	JHIA	biogenic
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCn1ccc2ccccc21	217937115	PUSKIOGKDFXLOB-VWLOTQADSA-N	450.498	3.573	70	50	JHIA	biogenic
CSCC[C@H](NC(=O)COc1ccc2c(C)cc(=O)oc2c1)c1nc2ccccc2n1C	217906411	IGRUJBLMOORAIT-IBGZPJMESA-N	451.548	3.978	70	50	JHIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(O)cc2)o1	217880488	PRUITEWAVTXRKV-NRFANRHFSA-N	474.513	3.786	70	50	JHIA	biogenic
CC(C)C[C@H](NC(=O)c1cc(Br)ccc1-n1cnnn1)c1nc2ccccc2[nH]1	218602638	KZNYZUKROYQYBJ-KRWDZBQOSA-N	454.332	3.818	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccc4[nH]cnc4c3)[C@H]21	217717677	RMXVQIMTBZHREQ-VWLOTQADSA-N	497.511	3.724	70	50	JHIA	biogenic
Cc1ccc2occ([C@@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)c(=O)c2c1	217998189	XAOJZFMPJODACE-IBGZPJMESA-N	457.482	3.961	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc4cc[nH]c4c3)[C@H]21	217811335	KPUDHZIBRALYDA-VWLOTQADSA-N	482.496	3.939	70	50	JHIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C)o2)o1	217604745	MEKTUGRWIVFWIV-LJQANCHMSA-N	462.502	3.981	70	50	JHIA	biogenic
Cc1nc2cc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)ccc2n1CCc1ccccc1	218027460	QIFYDSCLMUTDTC-QHCPKHFHSA-N	467.529	3.667	70	50	JHIA	biogenic
O=C(COCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F	100483962	VNIBHSPJYBFDMX-UHFFFAOYSA-N	466.183	3.605	70	50	JHIA	
COc1ccc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1	217898130	CYNWANRRBGMMBQ-VWLOTQADSA-N	455.514	3.559	70	50	JHIA	biogenic
COc1cc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc(OC)c1OC	217642226	OPLUAAMDJXKLEW-RUZDIDTESA-N	487.512	3.856	70	50	JHIA	biogenic
COc1ccc(C(=O)N2CCC(CNC(=O)[C@H](C)Oc3ccc(Cl)cc3)CC2)cc1OC	216871067	DUHXNBWYZPVQIH-INIZCTEOSA-N	460.958	3.793	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccc4[nH]cnc4c3)[C@@H]21	217717767	RMXVQIMTBZHREQ-RUZDIDTESA-N	497.511	3.724	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218453681	JVOHFEGMEIYEGH-KRWDZBQOSA-N	461.436	3.923	70	50	JHIA	
COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217860726	AGUSGTUWHSBTPE-GOSISDBHSA-N	464.518	3.821	70	50	JHIA	biogenic
Cc1ccc2occ([C@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)c(=O)c2c1	217998265	XAOJZFMPJODACE-LJQANCHMSA-N	457.482	3.961	70	50	JHIA	biogenic
COc1ccc(CNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1OC	217763880	YPUGRGTVMSZSRF-RUZDIDTESA-N	471.513	3.525	70	50	JHIA	biogenic
COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217831548	DHHASSSNGXCXEC-GOSISDBHSA-N	496.560	3.815	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)[C@H]21	217923178	SUSYEKHBEBFOPD-DHOKQXGWSA-N	487.556	3.537	70	50	JHIA	biogenic
CCOC(=O)CSC1=NC(C)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	334157801	BBZHSGCVVAFBCK-UHFFFAOYSA-N	488.549	3.806	70	50	JHIA	
O=C(N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21	1875389970	ALUKOTSXMMLNFK-QFIPXVFZSA-N	485.489	3.814	70	50	JHIA	
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccc(O)c2)o1	217713853	VUJSVDOHSBUOIT-NRFANRHFSA-N	474.513	3.786	70	50	JHIA	biogenic
CC(=O)Nc1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1	217863794	PKWJPLXYFWZJMD-DEOSSOPVSA-N	454.486	3.789	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccc(O)c3)[C@H]21	217729479	GOGQIYHASZQRAC-DEOSSOPVSA-N	473.485	3.553	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccc4[nH]ccc34)[C@@H]21	217619872	QUKNZOXUJCSDNZ-RUZDIDTESA-N	482.496	3.939	70	50	JHIA	biogenic
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1	217728497	JACTYZJSKFLAHC-FSBGXSNOSA-N	475.854	3.790	70	50	JHIA	
COc1cc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)ccc1NC(=O)C1CCC1	218480103	CPRISXPYWFODDZ-GOSISDBHSA-N	454.479	3.691	70	50	JHIA	
COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217922712	WRAMPEAXAKITAZ-HXUWFJFHSA-N	497.544	3.531	70	50	JHIA	biogenic
COc1ccc(CCN(C)C(=O)Nc2ccc(OS(=O)(=O)F)cc2)cc1Br	1875388308	VVQYNELIFRRKMB-UHFFFAOYSA-N	461.309	3.757	70	50	JHIA	
CCOC(=O)NC(C(C)=NC(N)=S)=P(c1ccccc1)(c1ccccc1)c1ccccc1	254566262	HRGONWBTXSHITD-UHFFFAOYSA-N	463.543	3.561	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3cccn3C(C)C)[C@H]21	217679780	DZYRNGXTJRCBQT-VWLOTQADSA-N	488.544	3.517	70	50	JHIA	biogenic
COC(=O)C[C@H](c1cc2c(cc1O)OCO2)c1cc2cc(C)cc(C)c2nc1N1CCOCC1	218139513	HSXNGFHAUDCIQB-GOSISDBHSA-N	464.518	3.818	70	50	JHIA	
COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218119977	VRIGIVZGOYOSAA-HXUWFJFHSA-N	475.497	3.612	70	50	JHIA	biogenic
Cc1cccc2cc([C@@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)c(=O)[nH]c12	218097022	NUFROAGFGNJQBZ-FQEVSTJZSA-N	456.498	3.696	70	50	JHIA	biogenic
COc1ccc(CNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1OC	217763964	YPUGRGTVMSZSRF-VWLOTQADSA-N	471.513	3.525	70	50	JHIA	biogenic
CN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)[C@@H]2C1=O	217595741	VZVLDZHHXJSNSA-ZSSMMQHUSA-N	485.971	3.528	70	50	JHIA	
COC(=O)C[C@H](c1cc2cccc(C)c2[nH]c1=O)c1c(O)c(C(C)=O)c(O)c2c(C)cc(=O)oc12	218020397	GOUBNUOOTICJNV-OAHLLOKOSA-N	477.469	3.560	70	50	JHIA	biogenic
COC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217793903	JURGCQRZTRVGFQ-HXUWFJFHSA-N	497.544	3.531	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1cc2c(cc1O)OCO2)c1cc2cc(C)cc(C)c2nc1N1CCOCC1	218139433	HSXNGFHAUDCIQB-SFHVURJKSA-N	464.518	3.818	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccc4[nH]ccc34)[C@H]21	217619796	QUKNZOXUJCSDNZ-VWLOTQADSA-N	482.496	3.939	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1coc2ccccc2c1=O)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218120077	VRIGIVZGOYOSAA-FQEVSTJZSA-N	475.497	3.612	70	50	JHIA	biogenic
COc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1O	217748352	QFGSIXIIHZXFJB-LJQANCHMSA-N	474.513	3.956	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3cccnc3)[C@H]21	217800671	NMMMOJQJIOZXEP-DEOSSOPVSA-N	472.501	3.633	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3CCc4ccccc4C3)[C@H]21	217648605	MTQILWPSVRQRNF-MHZLTWQESA-N	497.551	3.794	70	50	JHIA	biogenic
CSCC[C@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C	218273898	XOSSNTAALQKETL-NRFANRHFSA-N	478.622	3.849	70	50	JHIA	
CN(C(=O)COc1ccc2occ(-c3ccc(Br)s3)c2c1)[C@H]1CCS(=O)(=O)C1	218299444	LELLOKLQURLQLG-LBPRGKRZSA-N	484.393	3.948	70	50	JHIA	
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1ccc2c(c1)OCO2	217865305	RGQVDQKSOHGSCE-VWLOTQADSA-N	469.497	3.627	70	50	JHIA	biogenic
CSCC[C@H](NC(=O)c1c(C)cc(C)n(C[C@@H]2CCCO2)c1=O)c1nc2ccccc2[nH]1	218466332	STXJRDLZRUAPEX-PXNSSMCTSA-N	454.596	3.745	70	50	JHIA	
Cc1nc2cc(NC(=O)C3CCN(c4ccc(Cl)nn4)CC3)ccc2n1CCCN(C)C	218259746	GFPVJYJQWXMNKE-UHFFFAOYSA-N	455.994	3.595	70	50	JHIA	
COc1cc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc(OC)c1OC	217642311	OPLUAAMDJXKLEW-VWLOTQADSA-N	487.512	3.856	70	50	JHIA	biogenic
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2c(c1)OCCCO2	217862814	DYOYLNBCYGCEJA-DEOSSOPVSA-N	455.470	3.601	70	50	JHIA	biogenic
Cc1cccc(NC(=O)Nc2cccc(CNS(=O)(=O)c3cccc(S(=O)(=O)F)c3)c2)c1	2325885099	NMZBQVLSROWAKG-UHFFFAOYSA-N	477.539	3.776	70	50	JHIA	
COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217803853	KSEHIAQMJGPHIY-FQEVSTJZSA-N	467.518	3.523	70	50	JHIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc3cccc4c3n(c1=O)CCC4)CC(=O)O2	218023204	KVOFUASWYCLKIG-MRXNPFEDSA-N	471.465	3.712	70	50	JHIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc3cccc4c3n(c1=O)CCC4)CC(=O)O2	218023288	KVOFUASWYCLKIG-INIZCTEOSA-N	471.465	3.712	70	50	JHIA	biogenic
COc1ccc(N2C[C@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4n3C)CC2=O)c(OC)c1	218280578	BKJCVPUPNNKXFD-XLIONFOSSA-N	464.566	3.847	70	50	JHIA	
CC(C)[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C(C)C	217677444	MBYSLJMFXQYDKZ-REWPJTCUSA-N	461.566	3.961	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCc3ccccc3)[C@H]21	217894584	LAOIKBWOTVWZDK-VWLOTQADSA-N	471.513	3.525	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2n[nH]c(-c3cccnc3)n2)c1	218123067	MQOJFLZANWYOCH-IBGZPJMESA-N	471.473	3.791	70	50	JHIA	
Cc1cccc2cc([C@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)c(=O)[nH]c12	218097095	NUFROAGFGNJQBZ-HXUWFJFHSA-N	456.498	3.696	70	50	JHIA	biogenic
COC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1	217696478	FHRXAOLHHLTACC-HSZRJFAPSA-N	455.470	3.617	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc4cc[nH]c4c3)[C@@H]21	217811421	KPUDHZIBRALYDA-RUZDIDTESA-N	482.496	3.939	70	50	JHIA	biogenic
COC(=O)C[C@H](c1cc2ccccc2[nH]c1=O)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217856835	NBKWJLHZENGXDA-LJQANCHMSA-N	487.556	3.934	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217823210	RYNNZZKNMIXLEN-NRFANRHFSA-N	467.518	3.523	70	50	JHIA	biogenic
COc1ccc(-c2n[nH]cc2[C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1	218024896	IZEDUFLVZPZAFN-OAHLLOKOSA-N	460.442	3.849	70	50	JHIA	biogenic
COc1ccc2c(ccn2CCNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)c1	217724358	OWNONXFAMXKTOE-AREMUKBSSA-N	480.524	3.581	70	50	JHIA	biogenic
COc1cc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)ccc1O	217785983	BWGTWGIWNBYCPK-LJQANCHMSA-N	474.513	3.956	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC3CCCCCC3)[C@@H]21	217699274	PIGROARWBXEHSF-XMMPIXPASA-N	463.534	3.658	70	50	JHIA	biogenic
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C(F)(F)F)cccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1	217728415	JACTYZJSKFLAHC-QNFHRHJVSA-N	475.854	3.790	70	50	JHIA	
COc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1	217686138	SMMOSMJUODVBKL-AREMUKBSSA-N	469.541	3.949	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1cc2cccc(C)c2[nH]c1=O)c1c(O)c(C(C)=O)c(O)c2c(C)cc(=O)oc12	218020481	GOUBNUOOTICJNV-HNNXBMFYSA-N	477.469	3.560	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1coc2ccc(Cl)cc2c1=O	217724912	DOQZKCOFQGZWLA-MRXNPFEDSA-N	473.909	3.786	70	50	JHIA	biogenic
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(CN(C)Cc3ccccc3)o1)CC2	217606145	DBYFWNMSFGETLI-UHFFFAOYSA-N	450.535	3.553	70	50	JHIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C)o2)o1	217604827	MEKTUGRWIVFWIV-IBGZPJMESA-N	462.502	3.981	70	50	JHIA	biogenic
COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1OCC(N)=O	218092824	QEKMWXQMCDBGKP-QGZVFWFLSA-N	465.502	3.668	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCC(C)C)[C@H]21	217857910	RBMOLXMOKRPNRX-DEOSSOPVSA-N	465.550	3.761	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217922783	WRAMPEAXAKITAZ-FQEVSTJZSA-N	497.544	3.531	70	50	JHIA	biogenic
COc1ccc2cnn(CC(=O)N[C@H](c3nc4ccccc4n3C(C)C)C(C)C)c(=O)c2c1OC	218345122	IXAAOXQWGOUVBQ-QHCPKHFHSA-N	477.565	3.858	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3ccccn3)[C@@H]21	217755578	BGBZMJBVWWOPIN-XMMPIXPASA-N	472.501	3.633	70	50	JHIA	biogenic
O=S(=O)(Oc1ccc(Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F	78013829	QDLVLFXYEUFYDM-UHFFFAOYSA-N	464.361	3.734	70	50	JHIA	
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1nc(-c2ccc(Cl)cc2)cs1	217685289	FFUGQQKACINYGS-SFHVURJKSA-N	468.966	3.653	70	50	JHIA	biogenic
O=C(c1ccc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)c1)N1CCO[C@@H](CS(=O)(=O)F)C1	2325887630	CCVTVNIPXHFOFC-CQSZACIVSA-N	474.919	3.540	70	50	JHIA	
COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217803788	KSEHIAQMJGPHIY-HXUWFJFHSA-N	467.518	3.523	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCc3ccccc3)[C@@H]21	218013767	SWIXDKLLWPZVKC-AREMUKBSSA-N	485.540	3.915	70	50	JHIA	biogenic
COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1OCC(N)=O	218092742	QEKMWXQMCDBGKP-KRWDZBQOSA-N	465.502	3.668	70	50	JHIA	biogenic
COc1cc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)ccc1NC(=O)C1CCC1	218480033	CPRISXPYWFODDZ-SFHVURJKSA-N	454.479	3.691	70	50	JHIA	
COc1cc([C@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc(OC)c1OC	217978625	QMOAFPSEYIZPGR-LJQANCHMSA-N	465.502	3.572	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)[C@@H]21	217923094	SUSYEKHBEBFOPD-INMKFMJYSA-N	487.556	3.537	70	50	JHIA	biogenic
CC(C)(C(=O)Nc1cncc(OS(=O)(=O)F)c1)c1csc(-c2cc(F)ccc2F)n1	1875387322	BSNYDRHGEGNPPU-UHFFFAOYSA-N	457.455	3.993	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)NC(C)C)[C@H]21	217593154	ASKBLOSMVNQOPY-DEOSSOPVSA-N	465.550	3.904	70	50	JHIA	biogenic
O=S(=O)(F)c1cccc(CN(Cc2cccc(S(=O)(=O)F)c2)c2ccc3c(c2)C[C@H](O)C3)c1	1875391506	JGUBGFUFSRVVFM-OAQYLSRUSA-N	493.553	3.669	70	50	JHIA	
CC(C)n1ccc(N(Cc2cccc(S(=O)(=O)F)c2)Cc2cccc(S(=O)(=O)F)c2)n1	1875391504	IXOWBUMWMXKCCA-UHFFFAOYSA-N	469.535	3.987	70	50	JHIA	
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3c(c2)OCO3)o1	217647785	ICFLWOXDKKQFKL-IBGZPJMESA-N	472.497	3.971	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)[C@H]21	217923009	SUSYEKHBEBFOPD-RSKZJDTISA-N	487.556	3.537	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217653434	WSDVFLQAOJDJSU-SFHVURJKSA-N	494.544	3.830	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC3CCCCCC3)[C@H]21	217699193	PIGROARWBXEHSF-DEOSSOPVSA-N	463.534	3.658	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(C(=O)Nc2nccs2)c1	218277628	TVPBMCSLIVPSBG-INIZCTEOSA-N	453.476	3.653	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccc(O)c3)[C@@H]21	217729558	GOGQIYHASZQRAC-XMMPIXPASA-N	473.485	3.553	70	50	JHIA	biogenic
COc1cc(OC)c([C@@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc1OC	218123179	NPJORFRYYQYCTN-IBGZPJMESA-N	465.502	3.572	70	50	JHIA	biogenic
COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217823124	RYNNZZKNMIXLEN-OAQYLSRUSA-N	467.518	3.523	70	50	JHIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(O)cc2)o1	217880417	PRUITEWAVTXRKV-OAQYLSRUSA-N	474.513	3.786	70	50	JHIA	biogenic
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2c(c1)OCCCO2	217862743	DYOYLNBCYGCEJA-XMMPIXPASA-N	455.470	3.601	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3nccs3)[C@H]21	217749836	AQDJHBGFGVQOIU-NRFANRHFSA-N	478.530	3.694	70	50	JHIA	biogenic
C[Si](C)(C)c1ccc([SiH](c2ccc([Si](C)(C)C)cc2)c2ccc([Si](C)(C)C)cc2)cc1	169818068	KRTAVURPPLPPRK-UHFFFAOYSA-N	476.961	3.571	70	50	JHIA	
COC(=O)C[C@@H](c1cc(Cl)c2c(c1)OCO2)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217817014	QAJNAIVDPRXECH-SFHVURJKSA-N	485.920	3.888	70	50	JHIA	biogenic
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1cc3cccc4c3n(c1=O)CCC4)CC(=O)O2	218075987	PAOOEOOOGHJIPU-JOCHJYFZSA-N	482.536	3.807	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(C(=O)Nc2nccs2)c1	218277547	TVPBMCSLIVPSBG-MRXNPFEDSA-N	453.476	3.653	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCc3ccco3)[C@H]21	217790147	VVPOHBQKUHZXQI-VWLOTQADSA-N	489.528	3.551	70	50	JHIA	biogenic
COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)NCc1c(C)nn(C)c1C)C(=O)OC2	217660600	OSUGAQBOMRLXCT-RIYZIHGNSA-N	455.555	3.618	70	50	JHIA	biogenic
COCCCNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217787239	SVEIKLYGHYWVGE-RUZDIDTESA-N	495.576	3.532	70	50	JHIA	biogenic
COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217888179	NIPPYCZTUHBUFK-HXUWFJFHSA-N	497.544	3.531	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCc3ccco3)[C@@H]21	217790222	VVPOHBQKUHZXQI-RUZDIDTESA-N	489.528	3.551	70	50	JHIA	biogenic
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCn1ccc2ccccc21	217937031	PUSKIOGKDFXLOB-RUZDIDTESA-N	450.498	3.573	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217856762	NBKWJLHZENGXDA-IBGZPJMESA-N	487.556	3.934	70	50	JHIA	biogenic
COC(=O)C[C@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(O)cc(C)oc1=O	218028541	MXROOXPRSZRZRG-OAQYLSRUSA-N	481.501	3.895	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3nc(C)cs3)[C@@H]21	217626025	RHVIVHLYCFZIOQ-OAQYLSRUSA-N	478.530	3.612	70	50	JHIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccc(O)c2)o1	217713768	VUJSVDOHSBUOIT-OAQYLSRUSA-N	474.513	3.786	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCc3ccccc3)[C@H]21	218013681	SWIXDKLLWPZVKC-SANMLTNESA-N	485.540	3.915	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3cccn3C(C)C)[C@@H]21	217679869	DZYRNGXTJRCBQT-RUZDIDTESA-N	488.544	3.517	70	50	JHIA	biogenic
Cc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)cc2c1	218086983	PJIHUGRQTPNTBI-FQEVSTJZSA-N	456.498	3.696	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1cc(Br)cc2c1OCOC2)c1c(O)c2ccccc2oc1=O	217780132	GALNQXSVZJBXOS-AWEZNQCLSA-N	461.264	3.823	70	50	JHIA	biogenic
COc1ccc(-c2n[nH]cc2[C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1	218024813	IZEDUFLVZPZAFN-HNNXBMFYSA-N	460.442	3.849	70	50	JHIA	biogenic
COC(=O)c1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1	217696566	FHRXAOLHHLTACC-QHCPKHFHSA-N	455.470	3.617	70	50	JHIA	biogenic
COc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3Sc3ncccc32)CC1	218381219	HZAKUKUWBMNPBJ-UHFFFAOYSA-N	460.559	3.550	70	50	JHIA	
COc1ccc2cc(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)cnc2c1	217713251	UYWZRMVWZXPPSL-RUZDIDTESA-N	464.481	3.997	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCc3ccccc3)[C@@H]21	217894655	LAOIKBWOTVWZDK-RUZDIDTESA-N	471.513	3.525	70	50	JHIA	biogenic
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N1CCN(c3ccccc3)CC1)C(=O)OC2	217785609	LYYYWADLIZTFMB-GIJQJNRQSA-N	464.562	3.997	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCc3ccco3)[C@H]21	217965589	UGBZKYGNCGRSMN-DEOSSOPVSA-N	475.501	3.508	70	50	JHIA	biogenic
Cc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)cc2c1	218087071	PJIHUGRQTPNTBI-HXUWFJFHSA-N	456.498	3.696	70	50	JHIA	biogenic
COc1cc(OC)c([C@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc1OC	218123260	NPJORFRYYQYCTN-LJQANCHMSA-N	465.502	3.572	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217831626	DHHASSSNGXCXEC-SFHVURJKSA-N	496.560	3.815	70	50	JHIA	biogenic
COc1ccc(N2C[C@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)CC2=O)c(OC)c1	218206216	JDIVDSOHAUKHFL-UZLBHIALSA-N	450.539	3.837	70	50	JHIA	
CC(C)[C@H](NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O)c1nc2ccccc2n1C	218092943	OGAIJTGPCNZVFK-QHCPKHFHSA-N	451.523	3.915	70	50	JHIA	biogenic
CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)cc1	217346924	JGXCPHUZFMAUPC-SBZFUYPRSA-N	464.949	3.881	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3nccs3)[C@@H]21	217749931	AQDJHBGFGVQOIU-OAQYLSRUSA-N	478.530	3.694	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217860793	AGUSGTUWHSBTPE-SFHVURJKSA-N	464.518	3.821	70	50	JHIA	biogenic
COC(=O)C[C@H](c1cc(Cl)c2c(c1)OCO2)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217816943	QAJNAIVDPRXECH-GOSISDBHSA-N	485.920	3.888	70	50	JHIA	biogenic
COc1ccc([C@@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)c(OC)c1OC	218001090	HDTJAUZMUYCGQD-IBGZPJMESA-N	465.502	3.572	70	50	JHIA	biogenic
COc1ccc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1OC	217597924	XHOALKXRTACBDM-AREMUKBSSA-N	485.540	3.568	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCc3ccco3)[C@@H]21	217965677	UGBZKYGNCGRSMN-XMMPIXPASA-N	475.501	3.508	70	50	JHIA	biogenic
COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217888256	NIPPYCZTUHBUFK-FQEVSTJZSA-N	497.544	3.531	70	50	JHIA	biogenic
O=C(c1ccc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)c1)N1CCO[C@H](CS(=O)(=O)F)C1	2325887629	CCVTVNIPXHFOFC-AWEZNQCLSA-N	474.919	3.540	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)NC(C)C)[C@@H]21	217593226	ASKBLOSMVNQOPY-XMMPIXPASA-N	465.550	3.904	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCC(C)C)[C@@H]21	217858012	RBMOLXMOKRPNRX-XMMPIXPASA-N	465.550	3.761	70	50	JHIA	biogenic
COc1ccc(C(=O)N2CCC(CNC(=O)[C@@H](C)Oc3ccc(Cl)cc3)CC2)cc1OC	216871041	DUHXNBWYZPVQIH-MRXNPFEDSA-N	460.958	3.793	70	50	JHIA	
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc3c(c2)OCO3)o1	217647705	ICFLWOXDKKQFKL-LJQANCHMSA-N	472.497	3.971	70	50	JHIA	biogenic
COc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1	217686226	SMMOSMJUODVBKL-SANMLTNESA-N	469.541	3.949	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3cccnc3)[C@@H]21	217800746	NMMMOJQJIOZXEP-XMMPIXPASA-N	472.501	3.633	70	50	JHIA	biogenic
CN(C(=O)COc1ccc2occ(-c3ccc(Br)s3)c2c1)[C@@H]1CCS(=O)(=O)C1	218299387	LELLOKLQURLQLG-GFCCVEGCSA-N	484.393	3.948	70	50	JHIA	
COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218453590	JVOHFEGMEIYEGH-QGZVFWFLSA-N	461.436	3.923	70	50	JHIA	
COc1ccc(N2C[C@@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)CC2=O)c(OC)c1	218206303	JDIVDSOHAUKHFL-JXFKEZNVSA-N	450.539	3.837	70	50	JHIA	
COC(=O)C[C@@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(O)cc(C)oc1=O	218028628	MXROOXPRSZRZRG-NRFANRHFSA-N	481.501	3.895	70	50	JHIA	biogenic
COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)N(Cc5ccccc5)c5ccccc54)[C@@H]3C2=O)cc1	217662863	BTOBZXHDANZKDV-TUAOVVRQSA-N	493.563	3.721	70	50	JHIA	
COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217606923	IJXDSVOIVZSFMK-SFHVURJKSA-N	457.910	3.865	70	50	JHIA	biogenic
COc1ccc2c(ccn2CCNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)c1	217724441	OWNONXFAMXKTOE-SANMLTNESA-N	480.524	3.581	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3ccccc3)[C@@H]21	217935141	XDYUFFUJNSAXOX-AREMUKBSSA-N	485.540	3.568	70	50	JHIA	biogenic
COC(=O)C[C@H](c1ccc(O)c(Cl)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217606844	IJXDSVOIVZSFMK-GOSISDBHSA-N	457.910	3.865	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)[C@@H]21	217923269	SUSYEKHBEBFOPD-LBTMTBQZSA-N	487.556	3.537	70	50	JHIA	biogenic
COCCCNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217787325	SVEIKLYGHYWVGE-VWLOTQADSA-N	495.576	3.532	70	50	JHIA	biogenic
CSCC[C@H](NC(=O)c1c(C)cc(C)n(C[C@H]2CCCO2)c1=O)c1nc2ccccc2[nH]1	218466402	STXJRDLZRUAPEX-XLIONFOSSA-N	454.596	3.745	70	50	JHIA	
COC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1coc2ccc(Cl)cc2c1=O	217724843	DOQZKCOFQGZWLA-INIZCTEOSA-N	473.909	3.786	70	50	JHIA	biogenic
O=S(=O)(F)c1cccc(CN(Cc2cccc(S(=O)(=O)F)c2)c2ccc3c(c2)C[C@@H](O)C3)c1	1875391505	JGUBGFUFSRVVFM-NRFANRHFSA-N	493.553	3.669	70	50	JHIA	
CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1	218234089	YPJRHEKCFKOVRT-UHFFFAOYSA-N	474.613	3.503	70	50	JHIA	
COc1ccc(CNC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1	217825172	GBSVBQMMLYBQIO-VWLOTQADSA-N	455.514	3.907	70	50	JHIA	biogenic
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1cc3cccc4c3n(c1=O)CCC4)CC(=O)O2	218075901	PAOOEOOOGHJIPU-QFIPXVFZSA-N	482.536	3.807	70	50	JHIA	biogenic
COc1ccc(N2C[C@@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4n3C)CC2=O)c(OC)c1	218280614	BKJCVPUPNNKXFD-PXNSSMCTSA-N	464.566	3.847	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2n[nH]c(-c3ccccn3)n2)c1	218356743	OXRGYEVBKCXDPJ-LJQANCHMSA-N	471.473	3.791	70	50	JHIA	
COC(=O)[C@H](CC(C)C)NC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2	217625444	WRIAWOBSNUUJRD-UCSSQIFYSA-N	461.555	3.656	70	50	JHIA	biogenic
COc1ccc(CNC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1OC	218034799	MLCDRMJVNKFVCA-AREMUKBSSA-N	485.540	3.915	70	50	JHIA	biogenic
COC(=O)C[C@H](c1cc(Br)cc2c1OCOC2)c1c(O)c2ccccc2oc1=O	217780047	GALNQXSVZJBXOS-CQSZACIVSA-N	461.264	3.823	70	50	JHIA	biogenic
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217653356	WSDVFLQAOJDJSU-GOSISDBHSA-N	494.544	3.830	70	50	JHIA	biogenic
COc1ccc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1OC	217598003	XHOALKXRTACBDM-SANMLTNESA-N	485.540	3.568	70	50	JHIA	biogenic
CC(=O)Nc1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1	217863697	PKWJPLXYFWZJMD-XMMPIXPASA-N	454.486	3.789	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccc(O)cc3)[C@H]21	217809676	FZPMYVCLJUYLBR-DEOSSOPVSA-N	473.485	3.553	70	50	JHIA	biogenic
COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCC(c3ccccc3)c3ccccc3)C2=O)cc1	218444674	NTGBXEMJTHANOJ-DEOSSOPVSA-N	457.530	3.849	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2n[nH]c(-c3cccnc3)n2)c1	218122984	MQOJFLZANWYOCH-LJQANCHMSA-N	471.473	3.791	70	50	JHIA	
CC(C)C[C@H](NC(=O)c1cc(Br)ccc1-n1cnnn1)c1nc2ccccc2n1C	218387419	QPSSQCOMACHBQK-KRWDZBQOSA-N	468.359	3.829	70	50	JHIA	
COc1ccc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1O	217748262	QFGSIXIIHZXFJB-IBGZPJMESA-N	474.513	3.956	70	50	JHIA	biogenic
O=S(=O)(F)c1cccc(CN(Cc2cccc(S(=O)(=O)F)c2)c2cnn(CC(F)F)c2)c1	1875391493	DZLIZILTUBENGA-UHFFFAOYSA-N	491.488	3.671	70	50	JHIA	
COc1ccc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1	217898044	CYNWANRRBGMMBQ-RUZDIDTESA-N	455.514	3.559	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3nc(C)cs3)[C@H]21	217625928	RHVIVHLYCFZIOQ-NRFANRHFSA-N	478.530	3.612	70	50	JHIA	biogenic
COc1cc([C@@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc(OC)c1OC	217978548	QMOAFPSEYIZPGR-IBGZPJMESA-N	465.502	3.572	70	50	JHIA	biogenic
COc1ccc(CNC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1	217825076	GBSVBQMMLYBQIO-RUZDIDTESA-N	455.514	3.907	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3ccccn3)[C@H]21	217755493	BGBZMJBVWWOPIN-DEOSSOPVSA-N	472.501	3.633	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)[C@H]21	217721199	JBPDOGBIAIQHJL-QHCPKHFHSA-N	497.429	3.875	70	50	JHIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2n[nH]c(-c3ccccn3)n2)c1	218356807	OXRGYEVBKCXDPJ-IBGZPJMESA-N	471.473	3.791	70	50	JHIA	
O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)Nc1cncc(OS(=O)(=O)F)c1	1875387394	GDBJXMOFXCXCGW-UHFFFAOYSA-N	461.418	3.998	70	50	JHIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccc(O)cc3)[C@@H]21	217809752	FZPMYVCLJUYLBR-XMMPIXPASA-N	473.485	3.553	70	50	JHIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1ccc2c(c1)OCO2	217865237	RGQVDQKSOHGSCE-RUZDIDTESA-N	469.497	3.627	70	50	JHIA	biogenic
COc1ccc(CNC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1OC	218034895	MLCDRMJVNKFVCA-SANMLTNESA-N	485.540	3.915	70	50	JHIA	biogenic