smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c43)cc2c1	217797951	ZEYOVMXRYBXIBQ-KRWDZBQOSA-N	497.459	4.162	70	50	JIIA	biogenic
COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)c(OC)c1	217642980	BVQRTXHUXFHRKB-QGZVFWFLSA-N	460.438	4.329	70	50	JIIA	biogenic
CCCCCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12	217655046	FNKLKHSYIYGHDC-VWLOTQADSA-N	479.577	4.295	70	50	JIIA	biogenic
O=S(=O)(Oc1ccc2cc3cc(OS(=O)(=O)C(F)(F)F)ccc3cc2c1)C(F)(F)F	144495857	ZGOORSQUXBKABZ-UHFFFAOYSA-N	474.356	4.450	70	50	JIIA	
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1coc3ccc(Cl)cc3c1=O)CC(=O)O2	218085287	PIRLCZLBJVMEPR-LBPRGKRZSA-N	466.829	4.210	70	50	JIIA	biogenic
CC(=O)Nc1cccc2c1ccn2CC(=O)NCCn1ccc2ccc(Br)cc21	218214232	BZDHWXLTAZHVEE-UHFFFAOYSA-N	453.340	4.133	70	50	JIIA	
O=C(Nc1ccc(OS(=O)(=O)F)cc1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1	1875387999	IUIBFNSGBBVGFD-UHFFFAOYSA-N	475.464	4.038	70	50	JIIA	
COC(=O)C[C@@H]1c2cccnc2Oc2cc(O)c3c(=O)cc(-c4ccc(OC)c(O)c4)oc3c21	217945958	WZSOLMZMGARQJL-CQSZACIVSA-N	461.426	4.076	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc(OC)c(O)c2)CC(=O)O4)cc1O	217739150	LQFFDVSZOOZPSU-AWEZNQCLSA-N	476.437	4.035	70	50	JIIA	biogenic
COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)c(OC)c1OC	217747071	UGQFGHKXUDNVQY-MRXNPFEDSA-N	490.464	4.338	70	50	JIIA	biogenic
COc1cccc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)c1OCC(C)C	217951818	IOXSAYIBQLDOQY-MRXNPFEDSA-N	466.486	4.494	70	50	JIIA	biogenic
CC(C)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccccc2n1C(C)C	217616326	CHIDSYAHZHNHSA-UDDWMFPDSA-N	457.644	4.156	70	50	JIIA	biogenic
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCCCCc1nc2ccccc2[nH]1	217618860	ARUHAYBIUWHUTH-MHZLTWQESA-N	493.567	4.207	70	50	JIIA	biogenic
COC(=O)C[C@@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1cccc2nccnc12	218370366	HEGFTOKKUSYVOJ-LJQANCHMSA-N	472.545	4.036	70	50	JIIA	
COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc2c1OCO2	217751255	VZZNZHFMGMKKTL-OAHLLOKOSA-N	474.421	4.050	70	50	JIIA	biogenic
COC(=O)C[C@H](c1ccc2nccnc2c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	218129110	NLWFDAXZEXDGNN-LJQANCHMSA-N	472.545	4.036	70	50	JIIA	
COc1ccc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)c(OC)c1	217669909	VLXFVXDMGARRBS-NRFANRHFSA-N	488.540	4.259	70	50	JIIA	biogenic
CCCCCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12	217654965	FNKLKHSYIYGHDC-RUZDIDTESA-N	479.577	4.295	70	50	JIIA	biogenic
O=C1C[C@H](c2ccc3nccnc3c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1	217746498	NEYYXKPNAHWOGY-MRXNPFEDSA-N	452.422	4.255	70	50	JIIA	biogenic
O=S(=O)(F)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@H](F)C(F)(F)F	1772820892	SUMRWJPLPFMMST-BIZFKFMOSA-N	466.118	4.183	70	50	JIIA	
COc1ccccc1[C@@H](CC(=O)N1CCc2c([nH]c3ccccc23)C1)c1oc(C)cc(=O)c1O	217848182	LABCZUIJDSSACU-HXUWFJFHSA-N	458.514	4.251	70	50	JIIA	biogenic
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1coc3ccc(Cl)cc3c1=O)CC(=O)O2	218083872	FJXPHLXDYZGYAX-GOSISDBHSA-N	477.900	4.306	70	50	JIIA	biogenic
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCCCCc1nc2ccccc2[nH]1	217618772	ARUHAYBIUWHUTH-HHHXNRCGSA-N	493.567	4.207	70	50	JIIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2[nH]cnc2c1	217599557	QBEIAIITMBBMDW-DEOSSOPVSA-N	451.486	4.097	70	50	JIIA	biogenic
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccco1	217934810	MXDVKYBOPJLDBF-VWLOTQADSA-N	457.530	4.314	70	50	JIIA	biogenic
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc3ccccc3[nH]c2=O)o1	217796717	VGVRNMDYFKVUFP-FQEVSTJZSA-N	495.535	4.084	70	50	JIIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccsc2)o1	217651984	OASHZOQRSWOQKD-LJQANCHMSA-N	464.543	4.142	70	50	JIIA	biogenic
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cc3ccccc3[nH]c2=O)o1	217796624	VGVRNMDYFKVUFP-HXUWFJFHSA-N	495.535	4.084	70	50	JIIA	biogenic
COc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c43)c(=O)[nH]c2c1	217795552	IEEHFKPKNKEALB-QGZVFWFLSA-N	497.459	4.162	70	50	JIIA	biogenic
O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1	217917714	GRMSCFVHQIWYNM-INIZCTEOSA-N	468.417	4.419	70	50	JIIA	biogenic
COc1ccc2c(C)c(CC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c(=O)oc2c1OC	217920546	PISIBHOIDFTAOZ-FQEVSTJZSA-N	463.534	4.441	70	50	JIIA	biogenic
CC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1	217885539	IMUJXNUFFBPEEX-RUZDIDTESA-N	468.513	4.179	70	50	JIIA	biogenic
COc1ccc(OC)c([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c1	217731369	ILXBIICGMPHHQM-INIZCTEOSA-N	490.464	4.338	70	50	JIIA	biogenic
COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12	217769404	LFPDBFOYTNNSDY-GOSISDBHSA-N	462.454	4.280	70	50	JIIA	biogenic
COc1cc(OC)c(OC)c([C@@H](c2sc3nc(C)nn3c2O)N(C)Cc2ccccc2)c1	218454633	CQUQSZKZYRYQCJ-IBGZPJMESA-N	454.552	4.052	70	50	JIIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccc4cc[nH]c4c3)[C@H]21	217890977	SMJORRKGRPJTHI-SANMLTNESA-N	496.523	4.329	70	50	JIIA	biogenic
COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)c(OC)c1	217642911	BVQRTXHUXFHRKB-KRWDZBQOSA-N	460.438	4.329	70	50	JIIA	biogenic
COC(=O)C[C@H](c1ccc(O)c(Cl)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	218249922	ILNVHNWIASZSAV-QGZVFWFLSA-N	470.953	4.451	70	50	JIIA	
O=C1C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1	217687696	VCCYQJCBEHWWRL-INIZCTEOSA-N	467.433	4.154	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc(O)c(OC)c2)CC(=O)O4)cc1O	217701580	XGXYLNZQOVBZHD-CQSZACIVSA-N	476.437	4.035	70	50	JIIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)N3CCCC3)[C@@H]21	217850178	PXFISWHNHZNHTN-RUZDIDTESA-N	477.561	4.001	70	50	JIIA	biogenic
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2coc3ccccc3c2=O)o1	217931599	LUVQEHQNWNSFLI-FQEVSTJZSA-N	496.519	4.348	70	50	JIIA	biogenic
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)OC2	217657563	XFQPXYJOVLVKJM-HAVNEIBRSA-N	482.552	4.137	70	50	JIIA	biogenic
COC(=O)C[C@@H](c1c(F)cccc1Cl)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218534370	WBMYLTPEGPVRJT-KRWDZBQOSA-N	459.901	4.298	70	50	JIIA	
COc1ccc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)cnc2c1	217888985	XVUAOOUYJTXENF-AREMUKBSSA-N	478.508	4.387	70	50	JIIA	biogenic
COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)c(OC)c1OC	217746988	UGQFGHKXUDNVQY-INIZCTEOSA-N	490.464	4.338	70	50	JIIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)NCC(C)C)[C@@H]21	217759728	GYAMHYSSMUREJT-RUZDIDTESA-N	479.577	4.151	70	50	JIIA	biogenic
COC(=O)c1ccc(-c2ccc([C@@H]3CC(=O)Oc4c(C(C)=O)c(O)c5c(C)cc(=O)oc5c43)o2)cc1	218100268	QUNLOTWXJFWBCX-INIZCTEOSA-N	488.448	4.497	70	50	JIIA	biogenic
COC(=O)C(C(=O)C(Cl)(Cl)Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	8383109	AUZABIOZSIKNOU-UHFFFAOYSA-N	479.727	4.265	70	50	JIIA	
COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	218249985	ILNVHNWIASZSAV-KRWDZBQOSA-N	470.953	4.451	70	50	JIIA	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccccc2)o1	217616452	TURLJPFZSXHXDE-OAQYLSRUSA-N	458.514	4.080	70	50	JIIA	biogenic
Brc1ccc([SiH](c2ccc(Br)cc2)c2ccc(Br)cc2)cc1	169818055	CDFKXBDSCSWZAZ-UHFFFAOYSA-N	497.100	4.223	70	50	JIIA	
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1ccccn1	217930297	MKUAYVFKTMSHMJ-RUZDIDTESA-N	454.530	4.073	70	50	JIIA	biogenic
Cc1ccc(-c2nnnn2C(C#N)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	97976852	CBFDAFJMXYXBNW-UHFFFAOYSA-N	459.493	4.144	70	50	JIIA	
COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217758719	OIWUWTRJGULIOT-QFIPXVFZSA-N	458.514	4.054	70	50	JIIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(OC)cc2)o1	217868775	YVWBPZCBJLMLMB-QFIPXVFZSA-N	488.540	4.089	70	50	JIIA	biogenic
COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1OC	217715133	FJMUMCOAIRZCRV-INIZCTEOSA-N	460.438	4.329	70	50	JIIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1nc2c(s1)CCC2	217883019	BXIKWXOZZOEVMY-JOCHJYFZSA-N	458.543	4.166	70	50	JIIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccc4cc[nH]c4c3)[C@@H]21	217891025	SMJORRKGRPJTHI-AREMUKBSSA-N	496.523	4.329	70	50	JIIA	biogenic
COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217962512	JPKNHSMNQHXEER-HSZRJFAPSA-N	465.546	4.293	70	50	JIIA	biogenic
CC(C)n1c(CNC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)nc2ccccc21	218313617	WOALDVCTCRXFRI-UHFFFAOYSA-N	457.559	4.440	70	50	JIIA	
COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1	217737907	KXGWHUPEBWJYEJ-KRWDZBQOSA-N	458.422	4.099	70	50	JIIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1nc2c(s1)CCC2	217883118	BXIKWXOZZOEVMY-QFIPXVFZSA-N	458.543	4.166	70	50	JIIA	biogenic
COC(=O)C[C@@H](c1ccc(OC(C)C)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217686732	JMYYPVORRHUYAZ-QFIPXVFZSA-N	495.572	4.301	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccnn2C(C)C)CC(=O)O4)cc1O	217744715	NZAMEFUOMZWXMB-CQSZACIVSA-N	462.458	4.098	70	50	JIIA	biogenic
CC(C)C[C@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C	218361654	XOYDTCGEQBWDLH-QFIPXVFZSA-N	460.582	4.142	70	50	JIIA	
O=S(=O)(F)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@@H](F)C(F)(F)F	1772820893	SUMRWJPLPFMMST-GPKNORDASA-N	466.118	4.183	70	50	JIIA	
COc1ccc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1OC	217877110	OFGHKPXLOQRTNE-FQEVSTJZSA-N	488.540	4.259	70	50	JIIA	biogenic
O=S(=O)(F)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)F	100034585	VQUXEUQKVBTRLT-PVQJCKRUSA-N	484.108	4.481	70	50	JIIA	in-vitro
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1ccccn1	217930384	MKUAYVFKTMSHMJ-VWLOTQADSA-N	454.530	4.073	70	50	JIIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(F)c(F)c2)o1	218258782	BUGBDCHPMGRWMY-IBGZPJMESA-N	494.494	4.358	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(OC)c2OC)CC(=O)O4)cc1O	217622594	QLCXHKOSWKMQBP-HNNXBMFYSA-N	490.464	4.338	70	50	JIIA	biogenic
O=C(C[C@@H]1c2cccnc2Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c21)N1CCOCC1	217990434	CIWFFMXNFQECFD-GOSISDBHSA-N	470.481	4.047	70	50	JIIA	biogenic
O=C(C[C@H]1c2cccnc2Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c21)N1CCOCC1	217990535	CIWFFMXNFQECFD-SFHVURJKSA-N	470.481	4.047	70	50	JIIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1coc3ccc(Cl)cc3c1=O)CC(=O)O2	218085377	PIRLCZLBJVMEPR-GFCCVEGCSA-N	466.829	4.210	70	50	JIIA	biogenic
COC(=O)C[C@H](c1c(O)c2ccccc2oc1=O)c1cc2cc(OC)ccc2n(CC(C)C)c1=O	217844995	DZBBJHJRXYPTBO-IBGZPJMESA-N	477.513	4.173	70	50	JIIA	biogenic
COc1cccc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)c1OCCc1ccc2c(c1)CCO2	218086879	ZTMVTQIMYMWSBY-LJQANCHMSA-N	460.482	4.421	70	50	JIIA	biogenic
CC(=O)Nc1ccc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1	217885608	IMUJXNUFFBPEEX-VWLOTQADSA-N	468.513	4.179	70	50	JIIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2c(c1)OCCCO2	217630904	YRURXIIVOUZXES-SANMLTNESA-N	483.524	4.382	70	50	JIIA	biogenic
COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1	217834683	JMLBFPNAYLDUAT-INIZCTEOSA-N	460.438	4.329	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc3c(c2)OCCO3)CC(=O)O4)cc1O	217788365	UYOIOOVEYVPSAE-OAHLLOKOSA-N	488.448	4.092	70	50	JIIA	biogenic
COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc(OC)c1OC	217872423	DUNZLANBLZFSHU-MRXNPFEDSA-N	490.464	4.338	70	50	JIIA	biogenic
COC(=O)[C@H](CCSC)NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4	217913345	OLSQTEKYDDKIEY-FQEVSTJZSA-N	485.602	4.378	70	50	JIIA	biogenic
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccc3nccnc23)o1	217817715	OWUUAFUMIMPERW-FQEVSTJZSA-N	480.524	4.185	70	50	JIIA	biogenic
COc1cc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1OC(C)C	218035099	AADKDPAPLGSCSP-OAHLLOKOSA-N	452.459	4.246	70	50	JIIA	biogenic
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1cccnc1	217787945	PPLNPYOVWSAQEY-RUZDIDTESA-N	454.530	4.073	70	50	JIIA	biogenic
COc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)c(OC)c1	217669986	VLXFVXDMGARRBS-OAQYLSRUSA-N	488.540	4.259	70	50	JIIA	biogenic
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1	217735112	GHNGAUZSLLTQRK-JLMYGFKKSA-N	497.982	4.366	70	50	JIIA	
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCCc1nc2ccccc2[nH]1	217930011	MLDHMHXNAUCBOK-MHZLTWQESA-N	493.567	4.207	70	50	JIIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccsc2)o1	217652060	OASHZOQRSWOQKD-IBGZPJMESA-N	464.543	4.142	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc(OC)c(OC)c2)CC(=O)O4)cc1O	217653672	UXBHVDDFJSUGFK-OAHLLOKOSA-N	490.464	4.338	70	50	JIIA	biogenic
CSCC[C@H](NC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2n1C	218224618	NSXFPBMJOTXDJK-UNMCSNQZSA-N	450.608	4.164	70	50	JIIA	
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1ccco1	217934732	MXDVKYBOPJLDBF-RUZDIDTESA-N	457.530	4.314	70	50	JIIA	biogenic
COc1ccc([C@H]2CCCN2C(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12	217633862	BSPWEHLYRPJMNC-XZOQPEGZSA-N	457.530	4.043	70	50	JIIA	biogenic
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cc(F)c(F)c(F)c1	218210129	WNJWKRNKYILJAE-JOCHJYFZSA-N	451.404	4.248	70	50	JIIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccc4[nH]ccc34)[C@@H]21	217805162	FGSMJYXEIDYOQE-AREMUKBSSA-N	496.523	4.329	70	50	JIIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2c(c1)OCCCO2	217630815	YRURXIIVOUZXES-AREMUKBSSA-N	483.524	4.382	70	50	JIIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)N3CCCC3)[C@H]21	217850111	PXFISWHNHZNHTN-VWLOTQADSA-N	477.561	4.001	70	50	JIIA	biogenic
COc1ccc(OC)c([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c1	217731458	ILXBIICGMPHHQM-MRXNPFEDSA-N	490.464	4.338	70	50	JIIA	biogenic
COc1cc(OC)c([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1OC	217787531	YYHSHBAUXHJXMW-MRXNPFEDSA-N	490.464	4.338	70	50	JIIA	biogenic
COC(=O)c1ccc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1	217674316	XDMHCSJKOJTOJL-NRFANRHFSA-N	486.524	4.029	70	50	JIIA	biogenic
COC(=O)c1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1	217674386	XDMHCSJKOJTOJL-OAQYLSRUSA-N	486.524	4.029	70	50	JIIA	biogenic
COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217808385	KZFNGVAARYZUJD-FQEVSTJZSA-N	480.561	4.110	70	50	JIIA	biogenic
COc1cc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1OCC(C)C	217966607	OSQZTYXNWGHSBI-INIZCTEOSA-N	466.486	4.494	70	50	JIIA	biogenic
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1cccnc1	217788040	PPLNPYOVWSAQEY-VWLOTQADSA-N	454.530	4.073	70	50	JIIA	biogenic
COC(=O)C[C@@H](c1ccc(F)cc1Cl)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218406990	IFZKOGVVRWGKJB-IBGZPJMESA-N	459.901	4.298	70	50	JIIA	
COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1n[nH]c2c1Cc1cc(OC)c(OC)cc1-2	217995533	XBRUMEAHYFRLHW-FQEVSTJZSA-N	458.518	4.295	70	50	JIIA	biogenic
CC(C)[C@H](NC(=O)c1cc(Br)ccc1-n1cnnn1)c1nc2ccccc2n1C(C)C	218337647	QGHSJCWSZQBIHJ-FQEVSTJZSA-N	482.386	4.483	70	50	JIIA	
COc1ccc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1	217918359	ZDULKZAOJXBYHG-NRFANRHFSA-N	458.514	4.251	70	50	JIIA	biogenic
COc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1	217918432	ZDULKZAOJXBYHG-OAQYLSRUSA-N	458.514	4.251	70	50	JIIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc3ccccc3n(CC(C)C)c1=O)CC(=O)O2	218002156	ARRVPPITPBESFS-QGZVFWFLSA-N	487.508	4.422	70	50	JIIA	biogenic
COc1ccc([C@@H]2CCCN2C(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12	217633769	BSPWEHLYRPJMNC-GOTSBHOMSA-N	457.530	4.043	70	50	JIIA	biogenic
COC(=O)C[C@H](c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O)c1cccc2nccnc12	218370291	HEGFTOKKUSYVOJ-IBGZPJMESA-N	472.545	4.036	70	50	JIIA	
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1coc3ccc(Cl)cc3c1=O)CC(=O)O2	218083792	FJXPHLXDYZGYAX-SFHVURJKSA-N	477.900	4.306	70	50	JIIA	biogenic
COc1ccc2occ([C@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c43)c(=O)c2c1	217679443	CCBVNTRLQHRWDG-MRXNPFEDSA-N	498.443	4.427	70	50	JIIA	biogenic
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc2c1OCO2	217751177	VZZNZHFMGMKKTL-HNNXBMFYSA-N	474.421	4.050	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc3nccnc23)CC(=O)O4)cc1O	217799089	QAXJGAXSMAXROX-HNNXBMFYSA-N	482.448	4.264	70	50	JIIA	biogenic
CC(C)n1c(CCNC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)nc2ccccc21	218415975	MHFVODJUBWQGRY-UHFFFAOYSA-N	471.586	4.483	70	50	JIIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cc3ccccc3[nH]c2=O)CC(=O)O4)cc1O	217740285	RJWWMHUGEIIBAS-HNNXBMFYSA-N	497.459	4.162	70	50	JIIA	biogenic
COc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c43)c(=O)[nH]c2c1	217795485	IEEHFKPKNKEALB-KRWDZBQOSA-N	497.459	4.162	70	50	JIIA	biogenic
COC(=O)c1ccc(-c2ccc([C@H]3CC(=O)Oc4c(C(C)=O)c(O)c5c(C)cc(=O)oc5c43)o2)cc1	218100338	QUNLOTWXJFWBCX-MRXNPFEDSA-N	488.448	4.497	70	50	JIIA	biogenic
CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)NCCC(c1ccccc1)c1ccccc1	218190145	BSJVJDGFIPDOMF-UHFFFAOYSA-N	461.587	4.351	70	50	JIIA	
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc(OC)c1OC	217872345	DUNZLANBLZFSHU-INIZCTEOSA-N	490.464	4.338	70	50	JIIA	biogenic
COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c(OC)c1	217651078	YDTONIYSMNWWBC-INIZCTEOSA-N	490.464	4.338	70	50	JIIA	biogenic
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCc1c[nH]c3ccccc13)C(=O)OC2	217782475	XYQHXADDVFPLEC-LZYBPNLTSA-N	462.546	4.489	70	50	JIIA	biogenic
COC(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1	217832416	PHLJYSDCCWKNOQ-DEOSSOPVSA-N	469.497	4.007	70	50	JIIA	biogenic
O=S(=O)(F)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@H](F)C(F)(F)F	1772820895	SUMRWJPLPFMMST-VRKGVYIXSA-N	466.118	4.183	70	50	JIIA	
COC(=O)C[C@H](c1c(F)cccc1Cl)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218534295	WBMYLTPEGPVRJT-QGZVFWFLSA-N	459.901	4.298	70	50	JIIA	
COc1cccc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)c1OCC(C)C	217951733	IOXSAYIBQLDOQY-INIZCTEOSA-N	466.486	4.494	70	50	JIIA	biogenic
O=C1C[C@H](c2coc3ccccc3c2=O)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1	217917787	GRMSCFVHQIWYNM-MRXNPFEDSA-N	468.417	4.419	70	50	JIIA	biogenic
N#CC(C(=O)Cc1ccccc1[N+](=O)[O-])=P(c1ccccc1)(c1ccccc1)c1ccccc1	33357348	USSPYTSHNJAVBY-UHFFFAOYSA-N	464.461	4.396	70	50	JIIA	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccccc2OC)o1	217613717	MEIOWGUEBFTADP-OAQYLSRUSA-N	488.540	4.089	70	50	JIIA	biogenic
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cc(F)c(F)c(F)c1	218210216	WNJWKRNKYILJAE-QFIPXVFZSA-N	451.404	4.248	70	50	JIIA	
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCCc1nc2ccccc2[nH]1	217929910	MLDHMHXNAUCBOK-HHHXNRCGSA-N	493.567	4.207	70	50	JIIA	biogenic
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2coc3ccccc3c2=O)o1	217931519	LUVQEHQNWNSFLI-HXUWFJFHSA-N	496.519	4.348	70	50	JIIA	biogenic
COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1	217834758	JMLBFPNAYLDUAT-MRXNPFEDSA-N	460.438	4.329	70	50	JIIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc(OCc3ccccn3)cc1)CC(=O)O2	218040721	JTULWSQTKJMSTJ-LJQANCHMSA-N	471.465	4.425	70	50	JIIA	biogenic
Cl[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169816321	VDBGHCQDDVCUKI-UHFFFAOYSA-N	477.155	4.234	70	50	JIIA	
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc(OC)c1O	217719854	JVBSQZBXFFGRCN-HNNXBMFYSA-N	476.437	4.035	70	50	JIIA	biogenic
COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc2c1OCCO2	217634413	UZUOVDQKMSPORX-INIZCTEOSA-N	488.448	4.092	70	50	JIIA	biogenic
O=C(CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F	110715844	PACGANKFUNUYHE-UHFFFAOYSA-N	494.237	4.385	70	50	JIIA	
COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1	217903054	YBYQXXNGJIOJDL-VWLOTQADSA-N	470.529	4.404	70	50	JIIA	biogenic
COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217962591	JPKNHSMNQHXEER-QHCPKHFHSA-N	465.546	4.293	70	50	JIIA	biogenic
COC(=O)C[C@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1ccc(OC)c2ccccc12	217625011	OPACEFYLLWMKFA-NRFANRHFSA-N	451.519	4.188	70	50	JIIA	biogenic
COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12	217599982	QBDKBEFGIFAVPT-LJQANCHMSA-N	474.465	4.337	70	50	JIIA	biogenic
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1ccc2c(c1)OCO2	217624427	ZHMJHTUDMINJDC-MHZLTWQESA-N	497.551	4.407	70	50	JIIA	biogenic
COc1cc(OC)cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c1	217655456	RIMCFYHIOYQSGX-KRWDZBQOSA-N	490.464	4.338	70	50	JIIA	biogenic
COc1ccc2c(C)c(CC(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)c(=O)oc2c1OC	217873218	MLAUKTFSAPWHEK-QFIPXVFZSA-N	463.534	4.061	70	50	JIIA	biogenic
COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1n[nH]c2c1Cc1cc(OC)c(OC)cc1-2	217995614	XBRUMEAHYFRLHW-HXUWFJFHSA-N	458.518	4.295	70	50	JIIA	biogenic
COc1ccc2occ([C@@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c43)c(=O)c2c1	217679354	CCBVNTRLQHRWDG-INIZCTEOSA-N	498.443	4.427	70	50	JIIA	biogenic
COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217758631	OIWUWTRJGULIOT-JOCHJYFZSA-N	458.514	4.054	70	50	JIIA	biogenic
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)Nc3ccc(C(C)C)cc3)co1)CC2	217736839	YHNRENGVZYSWGN-UHFFFAOYSA-N	492.572	4.356	70	50	JIIA	biogenic
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2[nH]cnc2c1	217599454	QBEIAIITMBBMDW-XMMPIXPASA-N	451.486	4.097	70	50	JIIA	biogenic
COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)OC2	217880817	MNMZVNVHSKUKIZ-BLLMUTORSA-N	496.579	4.440	70	50	JIIA	biogenic
O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1ccc2c(c1)OCO2	217624333	ZHMJHTUDMINJDC-HHHXNRCGSA-N	497.551	4.407	70	50	JIIA	biogenic
COC(=O)c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1	217737976	KXGWHUPEBWJYEJ-QGZVFWFLSA-N	458.422	4.099	70	50	JIIA	biogenic
COc1cc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1OC(C)C	218035016	AADKDPAPLGSCSP-HNNXBMFYSA-N	452.459	4.246	70	50	JIIA	biogenic
COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	217808314	KZFNGVAARYZUJD-HXUWFJFHSA-N	480.561	4.110	70	50	JIIA	biogenic
COc1ccc(C2(C(=O)N[C@@H](CCSC)c3nc4ccccc4n3C)CCOCC2)cc1	217925580	JEBIRYPWTVHYEW-NRFANRHFSA-N	453.608	4.241	70	50	JIIA	biogenic
CC(C)C[C@H](NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O)c1nc2ccccc2[nH]1	217781291	GWUSIXANMIBWOR-SFHVURJKSA-N	451.523	4.295	70	50	JIIA	biogenic
COC(=O)C[C@H](c1ccc(F)cc1Cl)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218406934	IFZKOGVVRWGKJB-LJQANCHMSA-N	459.901	4.298	70	50	JIIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc3nccnc23)CC(=O)O4)cc1O	217799018	QAXJGAXSMAXROX-OAHLLOKOSA-N	482.448	4.264	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccccc2OC)CC(=O)O4)cc1O	217884667	TVIVWQBLCPZLMF-OAHLLOKOSA-N	460.438	4.329	70	50	JIIA	biogenic
COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc(OC)c1O	217719941	JVBSQZBXFFGRCN-OAHLLOKOSA-N	476.437	4.035	70	50	JIIA	biogenic
O=S(=O)(F)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@@H](F)C(F)(F)F	1772820894	SUMRWJPLPFMMST-NPKIIWCNSA-N	466.118	4.183	70	50	JIIA	
COC(=O)C[C@@H](c1c(O)c2ccccc2oc1=O)c1cc2cc(OC)ccc2n(CC(C)C)c1=O	217844930	DZBBJHJRXYPTBO-LJQANCHMSA-N	477.513	4.173	70	50	JIIA	biogenic
COc1cccc([C@@H]2CC(=O)Oc3cc4c(cc32)OCO4)c1OCCc1ccc2c(c1)CCO2	218086798	ZTMVTQIMYMWSBY-IBGZPJMESA-N	460.482	4.421	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc(O)c(OC)c2)CC(=O)O4)cc1O	217701677	XGXYLNZQOVBZHD-AWEZNQCLSA-N	476.437	4.035	70	50	JIIA	biogenic
COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12	217600066	QBDKBEFGIFAVPT-IBGZPJMESA-N	474.465	4.337	70	50	JIIA	biogenic
COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)N1CCN(c3ccccc3)CC1)C(=O)OC2	217651880	PPMUWGZOPFTMJY-VXLYETTFSA-N	478.589	4.300	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cc3ccccc3[nH]c2=O)CC(=O)O4)cc1O	217740199	RJWWMHUGEIIBAS-OAHLLOKOSA-N	497.459	4.162	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2coc3ccccc3c2=O)CC(=O)O4)cc1O	217766792	TVSCJCVKEHIUMA-HNNXBMFYSA-N	498.443	4.427	70	50	JIIA	biogenic
CSCC[C@H](NC(=O)[C@H](C)c1ccc(C[C@@H]2CCCC2=O)cc1)c1nnc2ccccn12	218236177	MPYBXZNJEAIJIR-QMMLZNLJSA-N	450.608	4.355	70	50	JIIA	
COc1ccc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cnc2c1	217889078	XVUAOOUYJTXENF-SANMLTNESA-N	478.508	4.387	70	50	JIIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccccc1OCc1ccccn1)CC(=O)O2	218064619	UNRADRDIQFHHAI-SFHVURJKSA-N	471.465	4.425	70	50	JIIA	biogenic
COc1cc(OC)c([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1OC	217787451	YYHSHBAUXHJXMW-INIZCTEOSA-N	490.464	4.338	70	50	JIIA	biogenic
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1	217661198	FLEJDNAIIQAFEC-JLMYGFKKSA-N	497.982	4.366	70	50	JIIA	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(F)c(F)c2)o1	218258725	BUGBDCHPMGRWMY-LJQANCHMSA-N	494.494	4.358	70	50	JIIA	biogenic
Cc1cc(C)c2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)cc2c1	218086101	UFBPFAOURCGSAW-OAQYLSRUSA-N	470.525	4.004	70	50	JIIA	biogenic
O=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1	217687777	VCCYQJCBEHWWRL-MRXNPFEDSA-N	467.433	4.154	70	50	JIIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3nc(C)cs3)[C@@H]21	217691981	USJMFNRAAVHRJK-JOCHJYFZSA-N	492.557	4.002	70	50	JIIA	biogenic
COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)c1OC	217871573	LXGYXDTUWSPDSC-INIZCTEOSA-N	460.438	4.329	70	50	JIIA	biogenic
COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c43)cc2c1	217798049	ZEYOVMXRYBXIBQ-QGZVFWFLSA-N	497.459	4.162	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc(OC)c(OC)c2)CC(=O)O4)cc1O	217653750	UXBHVDDFJSUGFK-HNNXBMFYSA-N	490.464	4.338	70	50	JIIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccccc2OC)o1	217613793	MEIOWGUEBFTADP-NRFANRHFSA-N	488.540	4.089	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc3c(c2)OCCO3)CC(=O)O4)cc1O	217788449	UYOIOOVEYVPSAE-HNNXBMFYSA-N	488.448	4.092	70	50	JIIA	biogenic
COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cn1	217902958	YBYQXXNGJIOJDL-RUZDIDTESA-N	470.529	4.404	70	50	JIIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccccc1OCc1ccccn1)CC(=O)O2	218064707	UNRADRDIQFHHAI-GOSISDBHSA-N	471.465	4.425	70	50	JIIA	biogenic
COC(=O)C(C(=O)c1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	101030806	REUITDDDXJSHCF-UHFFFAOYSA-N	483.460	4.117	70	50	JIIA	
CC(C)(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	135638785	JBZAWUXTXDAWOT-UHFFFAOYSA-N	492.415	4.469	70	50	JIIA	
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc3ccccc3n(CC(C)C)c1=O)CC(=O)O2	218002062	ARRVPPITPBESFS-KRWDZBQOSA-N	487.508	4.422	70	50	JIIA	biogenic
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccccc2)o1	217616532	TURLJPFZSXHXDE-NRFANRHFSA-N	458.514	4.080	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccccc2OC)CC(=O)O4)cc1O	217884730	TVIVWQBLCPZLMF-HNNXBMFYSA-N	460.438	4.329	70	50	JIIA	biogenic
COc1cc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1OCC(C)C	217966688	OSQZTYXNWGHSBI-MRXNPFEDSA-N	466.486	4.494	70	50	JIIA	biogenic
Cc1cc(C)c2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)cc2c1	218086016	UFBPFAOURCGSAW-NRFANRHFSA-N	470.525	4.004	70	50	JIIA	biogenic
NC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cc1	217839119	UTGKFQAFNYGSBC-SANMLTNESA-N	482.540	4.099	70	50	JIIA	biogenic
COC(=O)C[C@@H](c1ccc2nccnc2c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	218129197	NLWFDAXZEXDGNN-IBGZPJMESA-N	472.545	4.036	70	50	JIIA	
COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12	217769509	LFPDBFOYTNNSDY-SFHVURJKSA-N	462.454	4.280	70	50	JIIA	biogenic
O=S(=O)(F)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)F	100034590	VQUXEUQKVBTRLT-SFOWXEAESA-N	484.108	4.481	70	50	JIIA	in-vitro
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc(OC)c2OC)CC(=O)O4)cc1O	217622666	QLCXHKOSWKMQBP-OAHLLOKOSA-N	490.464	4.338	70	50	JIIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc(OCc3ccccn3)cc1)CC(=O)O2	218040638	JTULWSQTKJMSTJ-IBGZPJMESA-N	471.465	4.425	70	50	JIIA	biogenic
COCCn1c([C@H](C)NC(=O)Cc2c(-c3ccc(Cl)cc3)n[nH]c2C)nc2ccccc21	218251913	HZUGNYPRJOTUJR-INIZCTEOSA-N	451.958	4.455	70	50	JIIA	
COc1cc(OC)cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c1	217655536	RIMCFYHIOYQSGX-QGZVFWFLSA-N	490.464	4.338	70	50	JIIA	biogenic
COC(=O)C[C@H]1c2cccnc2Oc2cc(O)c3c(=O)cc(-c4ccc(OC)c(O)c4)oc3c21	217946039	WZSOLMZMGARQJL-AWEZNQCLSA-N	461.426	4.076	70	50	JIIA	biogenic
COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc2c1OCCO2	217634487	UZUOVDQKMSPORX-MRXNPFEDSA-N	488.448	4.092	70	50	JIIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)NCC(C)C)[C@H]21	217759662	GYAMHYSSMUREJT-VWLOTQADSA-N	479.577	4.151	70	50	JIIA	biogenic
O=C1[C@@H]2[C@@H]3CCCCN3[C@]3(C(=O)N(Cc4ccc(F)cc4)c4ccccc43)[C@@H]2C(=O)N1c1ccccc1	217695650	XBBKJXQYCRFCCP-TUAOVVRQSA-N	495.554	4.242	70	50	JIIA	
COC(=O)C(C(=O)c1ccccc1OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1	101361926	NZSHQNFRCUQKER-UHFFFAOYSA-N	468.489	4.217	70	50	JIIA	
NC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1	217839031	UTGKFQAFNYGSBC-AREMUKBSSA-N	482.540	4.099	70	50	JIIA	biogenic
Cc1nc2cc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)ccc2n1CCc1ccccc1	218400335	ZZRHIAHAZMUFJL-QHCPKHFHSA-N	481.556	4.057	70	50	JIIA	
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2cccc3nccnc23)o1	217817638	OWUUAFUMIMPERW-HXUWFJFHSA-N	480.524	4.185	70	50	JIIA	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(Cl)cc6Cl)[C@@H]45)[C@H]3C2=O)cc1	217713140	YWELTKFKWZLDPF-VIHNZTOISA-N	499.350	4.345	70	50	JIIA	
COc1ccccc1[C@H](CC(=O)N1CCc2c([nH]c3ccccc23)C1)c1oc(C)cc(=O)c1O	217848079	LABCZUIJDSSACU-FQEVSTJZSA-N	458.514	4.251	70	50	JIIA	biogenic
COC(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cc1	217832379	PHLJYSDCCWKNOQ-XMMPIXPASA-N	469.497	4.007	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc(OC)c(O)c2)CC(=O)O4)cc1O	217739065	LQFFDVSZOOZPSU-CQSZACIVSA-N	476.437	4.035	70	50	JIIA	biogenic
COC(=O)C[C@@H](c1oc(CN2CCCCC2)cc(=O)c1O)c1ccc(OC)c2ccccc12	217625089	OPACEFYLLWMKFA-OAQYLSRUSA-N	451.519	4.188	70	50	JIIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2coc3ccccc3c2=O)CC(=O)O4)cc1O	217766712	TVSCJCVKEHIUMA-OAHLLOKOSA-N	498.443	4.427	70	50	JIIA	biogenic
O=C1C[C@@H](c2ccc3nccnc3c2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)O1	217746420	NEYYXKPNAHWOGY-INIZCTEOSA-N	452.422	4.255	70	50	JIIA	biogenic
COC(=O)c1nc(NC(=O)CC2(n3cccc3)CCOCC2)sc1CCc1ccccc1	218167829	WPKPHQZFYLMGHZ-UHFFFAOYSA-N	453.564	4.051	70	50	JIIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccnn2C(C)C)CC(=O)O4)cc1O	217744783	NZAMEFUOMZWXMB-AWEZNQCLSA-N	462.458	4.098	70	50	JIIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccc4[nH]ccc34)[C@H]21	217805087	FGSMJYXEIDYOQE-SANMLTNESA-N	496.523	4.329	70	50	JIIA	biogenic
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(OC)cc2)o1	217868705	YVWBPZCBJLMLMB-JOCHJYFZSA-N	488.540	4.089	70	50	JIIA	biogenic
COc1cc(OC)c(OC)c([C@H](c2sc3nc(C)nn3c2O)N(C)Cc2ccccc2)c1	218454706	CQUQSZKZYRYQCJ-LJQANCHMSA-N	454.552	4.052	70	50	JIIA	
COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)c1OC	217871650	LXGYXDTUWSPDSC-MRXNPFEDSA-N	460.438	4.329	70	50	JIIA	biogenic
COC(=O)C[C@H](c1ccc(OC(C)C)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217686643	JMYYPVORRHUYAZ-JOCHJYFZSA-N	495.572	4.301	70	50	JIIA	biogenic
COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1OC	217715218	FJMUMCOAIRZCRV-MRXNPFEDSA-N	460.438	4.329	70	50	JIIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)Nc3nc(C)cs3)[C@H]21	217691900	USJMFNRAAVHRJK-QFIPXVFZSA-N	492.557	4.002	70	50	JIIA	biogenic
O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c(OCc2cccc(Cl)c2)c[nH]1	218150201	GPSXTQDTIMBRKJ-UHFFFAOYSA-N	451.954	4.002	70	50	JIIA	
COc1ccc2c(C)c(CC(=O)N[C@@H](CCSC)c3nc4ccccc4n3C)c(=O)oc2c1OC	217700910	PJNJYOHTEUOZFG-IBGZPJMESA-N	495.601	4.158	70	50	JIIA	biogenic
COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c(OC)c1	217651147	YDTONIYSMNWWBC-MRXNPFEDSA-N	490.464	4.338	70	50	JIIA	biogenic
COc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1OC	217877186	OFGHKPXLOQRTNE-HXUWFJFHSA-N	488.540	4.259	70	50	JIIA	biogenic