smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN(C)CCCn1cnc2cc(NC(=O)Cn3cnc4ccsc4c3=O)ccc21	218155398	HCTVGJVMIVOPDW-UHFFFAOYSA-N	410.503	2.398	70	50	HEIA	
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1nnc[nH]1	218365768	KYRQEGAAQFMLSP-SFHVURJKSA-N	402.414	2.338	70	50	HEIA	
CC(C)Cn1c([C@@H]2CCCN2C(=O)CCc2nnc(O)[nH]c2=O)nc2ccccc21	218516282	NOZBLDRCIXGNFA-KRWDZBQOSA-N	410.478	2.173	70	50	HEIA	
O=C(O)CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F	575409808	QFILSUVCEHSYOO-UHFFFAOYSA-N	416.295	2.202	70	50	HEIA	
COC(=O)C[C@H](c1ccc(O)c(Cl)c1)c1oc(CN2CCOCC2)cc(=O)c1O	218305281	DIEJLDSAAMTPEE-CQSZACIVSA-N	423.849	2.232	70	50	HEIA	
O=S(=O)(Cc1ccccc1)N1CCN(C[C@H](O)COc2ccccc2Cl)CC1	217412081	VYFQFPDOZSTTQD-SFHVURJKSA-N	424.950	2.227	70	50	HEIA	
O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)N1CCO[C@H](c2ccccc2)C1	218173054	BICHRCLCXAJEDH-PMACEKPBSA-N	407.470	2.487	70	50	HEIA	
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1ccc2ccc(F)cc21	217924539	XKWVQKSYMIMDJB-SFHVURJKSA-N	408.433	2.428	70	50	HEIA	biogenic
COc1ccc(CCNC(=O)CC[C@@H]2NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	218440473	ACZJWJLXRCRUHV-IBGZPJMESA-N	411.458	2.268	70	50	HEIA	
COc1cccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c1	217699318	GMNXXRIOIFEQEK-YWNPBTLJSA-N	403.438	2.126	70	50	HEIA	
COC(=O)C[C@H](c1cnn(C)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217742210	XZMDILGJJISEKM-GOSISDBHSA-N	411.458	2.239	70	50	HEIA	biogenic
c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1	217873341	CFNFLNGJQOHNPR-UHFFFAOYSA-N	402.422	2.378	70	50	HEIA	in-vitro
COc1ccc(Cc2nc(NC(=O)COc3ccc4c(c3)NC(=O)CC4)n[nH]2)cc1	218567933	PCXKWWDBWHCPRA-UHFFFAOYSA-N	407.430	2.306	70	50	HEIA	
COc1ccc2c(c1OC)C(=O)N1[C@H]2SC[C@H]1C(=O)NCCc1nc(C)cs1	218507298	OBEFYDLUJKUCCY-BUXKBTBVSA-N	419.528	2.397	70	50	HEIA	
O=C(C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)N1CCO[C@@H](c2ccccc2)C1	218353912	SEVJTKUILYBAGS-RBUKOAKNSA-N	411.433	2.236	70	50	HEIA	
Cc1cc(C)nc(NCC(=O)NC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)n1	218358338	MGIFJXZQOMLFOG-UHFFFAOYSA-N	406.490	2.408	70	50	HEIA	
C#Cc1cc(OS(=O)(=O)F)cc(C(=O)N[C@@H]2CCO[C@@H](c3ccccn3)C2)c1	1875388316	WERJVPSGFNNISG-CRAIPNDOSA-N	404.419	2.306	70	50	HEIA	
COc1ccc([C@@H]2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc1OCC(N)=O	218127690	RNGJOVIFIUFHFD-LBPRGKRZSA-N	417.414	2.026	70	50	HEIA	biogenic
COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)c2ccccc2oc1=O	217817480	QVIMQMHWQJXOTB-CQSZACIVSA-N	408.410	2.384	70	50	HEIA	biogenic
CC(C)[C@H](NC(=O)CCN1C(=O)c2ccncc2C1=O)c1nc2ccccc2n1C	218343643	RJVGZIWFTUDUGU-IBGZPJMESA-N	405.458	2.468	70	50	HEIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1coc2ccc(OC)cc2c1=O	217633123	WXZFUJIGMZXQIQ-NSHDSACASA-N	411.366	2.108	70	50	HEIA	biogenic
CCN1CCCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc(C)c(C)c5)C(=O)[C@@H]24)O3)CC1	216647230	LYGNIDUYNAQGKK-FUCAVZNHSA-N	423.557	2.140	70	50	HEIA	
COc1ccc(NC(=O)CC[C@@H]2NC(=O)N(CCc3cccc(F)c3)C2=O)cn1	218395592	LMOLSAIXHZEHMA-INIZCTEOSA-N	400.410	2.111	70	50	HEIA	
COC(=O)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccc2c(c1)OCO2	218126169	GKHCFQLJGSHSKL-VQTJNVASSA-N	410.426	2.005	70	50	HEIA	biogenic
COC(=O)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2	217899726	HMZJFXHFJMUREE-JXFKEZNVSA-N	414.502	2.397	70	50	HEIA	biogenic
COc1ccc(NC(=O)[C@H]2CS[C@H]3c4ccc(OC)c(OC)c4C(=O)N23)cn1	218092116	NOJGUZHAMRMVHN-BLVKFPJESA-N	401.444	2.316	70	50	HEIA	biogenic
COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCn3ccc4ccccc43)C2=O)cc1	218568040	CAZPRSSSCVSCCU-SFHVURJKSA-N	406.442	2.281	70	50	HEIA	
COc1cccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(C)CC2)c1OC	218374841	ZVFYCRVZXPHYFO-OAHLLOKOSA-N	403.508	2.159	70	50	HEIA	
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1c[nH]cn1	217614599	ITASKNNZCOGBPF-NRFANRHFSA-N	415.453	2.274	70	50	HEIA	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OS(=O)(=O)F)cc2)cc1	1875374256	HMJODWLWWIGRDA-UHFFFAOYSA-N	402.425	2.063	70	50	HEIA	
O=C(Nc1ccc2nc[nH]c(=O)c2c1)[C@H]1CC(=O)N(c2cc(F)c(F)c(F)c2)C1	218404995	PVNKSUFCQUHQGX-VIFPVBQESA-N	402.332	2.332	70	50	HEIA	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1CC(=O)Oc2cc3c(cc21)OCO3	218306134	ZSMGPRZGGZDDAR-GXTWGEPZSA-N	404.444	2.029	70	50	HEIA	
COc1cc([C@@H](CC(N)=O)c2c(Cc3ccccc3)[nH][nH]c2=O)cc(OC)c1OC	218559886	DVTNBCBUUIDRQO-OAHLLOKOSA-N	411.458	2.327	70	50	HEIA	
O=C(C[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)NCCc1ccc(O)cc1	218152461	KLTUQCCNYKNTJX-KRWDZBQOSA-N	401.850	2.215	70	50	HEIA	
COc1ccc(N2C(=O)N[C@@H](CC(=O)N[C@@H](C)c3nc4ccccc4[nH]3)C2=O)cc1	218433300	PRPYFWXIDXZCAV-SJCJKPOMSA-N	407.430	2.264	70	50	HEIA	
O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCc1ccc(O)cc1	217657047	LCXGHVGRJDBQLG-FQEVSTJZSA-N	420.469	2.085	70	50	HEIA	biogenic
COc1ccc([C@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)cc1OC	218441767	MRQJYFMZVIWJIO-INIZCTEOSA-N	423.469	2.253	70	50	HEIA	
O=C(C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12	217758854	WUMOGGAJJHRNBD-YTQUADARSA-N	416.497	2.017	70	50	HEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NCCc3nc(C)cs3)CS[C@H]21	218507204	OBEFYDLUJKUCCY-HXPMCKFVSA-N	419.528	2.397	70	50	HEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC(C)C)[C@H]21	217676753	MWNSIPDGFUSUSQ-FQEVSTJZSA-N	409.442	2.343	70	50	HEIA	biogenic
CC(C)[C@H](NC(=O)CCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2n1C	218154376	YVJMJXMXFWYYEZ-SFHVURJKSA-N	405.458	2.468	70	50	HEIA	
CC(C)(C)OC(=O)NC[C@@H]1CN(Cc2ccc(OS(=O)(=O)F)cc2)CCO1	1875387501	LHXMMFLISWWROK-OAHLLOKOSA-N	404.460	2.005	70	50	HEIA	
O=C(N[C@@H]1CCOC[C@H]1OCc1cscn1)c1ccc(N2CCCC2=O)cc1	218520243	ZCEVFDZYJISZLO-QZTJIDSGSA-N	401.488	2.374	70	50	HEIA	
COCCn1c([C@H](C)NC(=O)CCn2nnc3ccccc3c2=O)nc2ccccc21	218423332	HEPKEMCBWLJKCE-HNNXBMFYSA-N	420.473	2.055	70	50	HEIA	
COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)cc(C)oc1=O	218113944	RIRZXGLDKALVIG-ZDUSSCGKSA-N	406.387	2.291	70	50	HEIA	biogenic
O=C(C[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)N[C@H](CO)c1ccccc1	218296373	YGWSERVCOUHWEX-DLBZAZTESA-N	401.850	2.000	70	50	HEIA	
COc1ccc([C@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)c(OC)c1	218602472	OBCGCZGQMCAFPM-KRWDZBQOSA-N	423.469	2.253	70	50	HEIA	
Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)NCCc1nc(-c2cccnc2)no1	218595538	GOTSVQZJOJUNFZ-QGZVFWFLSA-N	423.473	2.062	70	50	HEIA	
COC(=O)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2	217899789	HMZJFXHFJMUREE-OXJNMPFZSA-N	414.502	2.397	70	50	HEIA	biogenic
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1ccc(F)cc1	217723921	CGMVJJVYKAKVQY-KCXPTXFHSA-N	409.392	2.396	70	50	HEIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC(C)C)[C@@H]21	217676837	MWNSIPDGFUSUSQ-HXUWFJFHSA-N	409.442	2.343	70	50	HEIA	biogenic
COc1ccc(NC(=O)[C@@H]2CS[C@@H]3c4ccc(OC)c(OC)c4C(=O)N23)cn1	218092202	NOJGUZHAMRMVHN-HXPMCKFVSA-N	401.444	2.316	70	50	HEIA	biogenic
COC(=O)C[C@H](c1ccc(F)c(F)c1)c1oc(CN2CCOCC2)cc(=O)c1O	218362564	WNYHFXITVZDPAZ-CQSZACIVSA-N	409.385	2.151	70	50	HEIA	
O=S(=O)(Cc1ccccc1)N1CCN(C[C@@H](O)COc2ccccc2Cl)CC1	217412006	VYFQFPDOZSTTQD-GOSISDBHSA-N	424.950	2.227	70	50	HEIA	
COc1cn(CC(=O)NC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c(C)cc1=O	218339300	AEIPPOFGVHRWEU-UHFFFAOYSA-N	422.485	2.068	70	50	HEIA	
CSCC[C@H](NC(=O)c1cccc(-n2nnnc2C)c1)c1nnc2ccccn12	218563450	VKZFIVQBBBYXBY-INIZCTEOSA-N	408.491	2.238	70	50	HEIA	
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCC1CCOCC1	217873984	OCECPCZVPKMOTH-NRFANRHFSA-N	405.454	2.344	70	50	HEIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc2c(c1)OCC(=O)N2C	218217557	OAWPXLAODFBPGC-OAHLLOKOSA-N	412.398	2.299	70	50	HEIA	
CSCC[C@@H](CO)NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O	218172489	ZQSWFZKEDLDQKM-AWEZNQCLSA-N	403.529	2.355	70	50	HEIA	
COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@@H]1C(=O)Nc1ccn(C)n1	218521985	QODPBUHPCAHDPU-YJBOKZPZSA-N	402.476	2.424	70	50	HEIA	
CC(C)C[C@H](NC(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O)c1nnc2ccccn12	218299317	HWWSZGIHGBBNGW-HOTGVXAUSA-N	424.461	2.036	70	50	HEIA	
O=C(C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)N1CCO[C@H](c2ccccc2)C1	218353826	SEVJTKUILYBAGS-OALUTQOASA-N	411.433	2.236	70	50	HEIA	
O=C(c1ccc(S(=O)(=O)F)cc1)N1CCn2c(Cc3ccccc3)nnc2C1	865208759	VWNXWQTVWRECQE-UHFFFAOYSA-N	400.435	2.183	70	50	HEIA	
COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCO[C@H](c4ccccc4)C3)C2=O)cc1	218464927	OPLQVKOYFYNFFL-OALUTQOASA-N	409.442	2.110	70	50	HEIA	
COc1ccc(N2C(=O)N[C@@H](CC(=O)N[C@@H](C)c3nc4ccccc4n3C)C2=O)cc1	218610392	ZRMGDJYDNXGHPF-GUYCJALGSA-N	421.457	2.274	70	50	HEIA	
O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)N1CCO[C@@H](c2ccccc2)C1	218173137	BICHRCLCXAJEDH-VQTJNVASSA-N	407.470	2.487	70	50	HEIA	
CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)Nc2nc(C)cc(C)n2)CC1	218229204	GOIJSCQKVVAOOM-LJQANCHMSA-N	411.506	2.417	70	50	HEIA	
O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1cccc(-c2nc[nH]n2)c1	218295928	YZLNFSLYOALDEP-KRWDZBQOSA-N	404.430	2.311	70	50	HEIA	
COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1c(O)cc(C)oc1=O	218113874	RIRZXGLDKALVIG-CYBMUJFWSA-N	406.387	2.291	70	50	HEIA	biogenic
Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@H]4C2=O)no1	217717403	UARBUGLCFYZGSF-MMLLQUPCSA-N	407.470	2.407	70	50	HEIA	
Cc1[nH]c2c3c(F)cccc3nn2c(=O)c1CCC(=O)Nc1ccc(C(N)=O)cc1	218324704	NAVZKPQQWXBICW-UHFFFAOYSA-N	407.405	2.294	70	50	HEIA	
COc1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)CC2=O)c(OC)c1	217817119	ZRKBYTNENHBEQG-YQVWRLOYSA-N	415.534	2.437	70	50	HEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCCc3nc(C)cs3)CS[C@@H]21	218507117	OBEFYDLUJKUCCY-BLVKFPJESA-N	419.528	2.397	70	50	HEIA	
CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)Nc2nc(C)cc(C)n2)CC1	218229176	GOIJSCQKVVAOOM-IBGZPJMESA-N	411.506	2.417	70	50	HEIA	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1CC(=O)Oc2cc3c(cc21)OCO3	218306185	ZSMGPRZGGZDDAR-JSGCOSHPSA-N	404.444	2.029	70	50	HEIA	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1n[nH]c(CCc2ccccc2)n1	218033763	KKPBFNZPRYAMDD-MPGHIAIKSA-N	414.535	2.254	70	50	HEIA	biogenic
COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCc3c[nH]c4ccc(F)cc34)C2=O)cc1	218555185	ZNDNTTLRFUDRON-IBGZPJMESA-N	424.432	2.489	70	50	HEIA	
COCCn1c([C@H](C)NC(=O)Cn2cnc3ccccc3c2=O)nc2ccccc21	218333397	SFZGSIWUEHTFGK-HNNXBMFYSA-N	405.458	2.270	70	50	HEIA	
COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCO[C@@H](c4ccccc4)C3)C2=O)cc1	218465010	OPLQVKOYFYNFFL-RBUKOAKNSA-N	409.442	2.110	70	50	HEIA	
O=C(Nc1nnc([C@H]2CCCO2)s1)[C@@H]1CC(=O)N(CCc2ccc(O)cc2)C1	217751635	KLSHJIPADOYATF-UKRRQHHQSA-N	402.476	2.125	70	50	HEIA	biogenic
COC(=O)C[C@@H](c1cnn(C)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217742282	XZMDILGJJISEKM-SFHVURJKSA-N	411.458	2.239	70	50	HEIA	biogenic
COc1cc2nc(C)n(CC(=O)N3CCO[C@@H](c4ccccc4)C3)c(=O)c2cc1OC	218401445	GDIGBWYIXHVXMR-OAQYLSRUSA-N	423.469	2.322	70	50	HEIA	
CC(=O)Nc1cccc2c1ccn2CC(=O)N1CCN(CCc2ccncc2)CC1	218270790	UVFXBVGCSBMTPL-UHFFFAOYSA-N	405.502	2.382	70	50	HEIA	
COc1ccc2c(ccn2CCNC(=O)CC[C@@H]2NC(=O)N(Cc3ccco3)C2=O)c1	218495399	QQPDDCCOFSMKSD-SFHVURJKSA-N	424.457	2.260	70	50	HEIA	
O=C(C[C@@H]1NC(=O)N(c2ccccc2)C1=O)N1CCN(C/C=C/c2ccccc2)CC1	218528253	DLOBMOIROWFOLB-CLNPQZTCSA-N	418.497	2.359	70	50	HEIA	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1CC(=O)Oc2cc3c(cc21)OCO3	218306021	ZSMGPRZGGZDDAR-TZMCWYRMSA-N	404.444	2.029	70	50	HEIA	
COCCn1c([C@H](C)NC(=O)Cc2nn(C)c(=O)c3ccccc23)nc2ccccc21	218185455	IZCAYQURTRJGIQ-HNNXBMFYSA-N	419.485	2.350	70	50	HEIA	
O=C(Nc1nnc([C@H]2CCCO2)s1)[C@H]1CC(=O)N(CCc2ccc(O)cc2)C1	217751729	KLSHJIPADOYATF-DZGCQCFKSA-N	402.476	2.125	70	50	HEIA	biogenic
COC(=O)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2	217899869	HMZJFXHFJMUREE-UZLBHIALSA-N	414.502	2.397	70	50	HEIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCO[C@H](c4ccccc4)C3)C2=O)cc1	218318939	SZARIVSTNJAPSR-PMACEKPBSA-N	423.469	2.106	70	50	HEIA	
COc1ccc2c(ccn2CCNC(=O)CCc2c(C)nc3cc(=O)[nH]n3c2C)c1	218524529	VXABIVLQJBQZHN-UHFFFAOYSA-N	407.474	2.352	70	50	HEIA	
Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)NCCc1nc(-c2ccccn2)no1	218571676	SYVFEGPUGQHFSR-MRXNPFEDSA-N	423.473	2.062	70	50	HEIA	
COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1ccnn1C	218020177	AGNOHUCFWBFZDW-KRWDZBQOSA-N	411.458	2.239	70	50	HEIA	biogenic
COCCn1c([C@H](C)NC(=O)Cn2ncc3ccccc3c2=O)nc2ccccc21	218424317	DPJGHOHSKFPJLA-HNNXBMFYSA-N	405.458	2.270	70	50	HEIA	
CSCC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1nc2ccccc2n1C	218330357	VSBOMYCNJHFJOK-KRWDZBQOSA-N	422.514	2.289	70	50	HEIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1ccc(OC)c(OC)c1OC	217813920	CLVAZJHBROJPNV-NSHDSACASA-N	403.387	2.018	70	50	HEIA	biogenic
O=C(Nc1nnc([C@@H]2CCCO2)s1)[C@H]1CC(=O)N(CCc2ccc(O)cc2)C1	217751554	KLSHJIPADOYATF-ZFWWWQNUSA-N	402.476	2.125	70	50	HEIA	biogenic
CC(C)C[C@H](NC(=O)CCN1C(=O)c2nccnc2C1=O)c1nc2ccccc2[nH]1	218322927	WBTLCLKSCBUKAH-HNNXBMFYSA-N	406.446	2.243	70	50	HEIA	
Cc1cc(C)nc(N[C@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)n1	218297078	KSOQDRLKUBZIKT-GOSISDBHSA-N	401.474	2.476	70	50	HEIA	
COC(=O)[C@@H]1CN(Cc2ccc(OS(=O)(=O)F)cc2)C[C@H]1c1ccc(O)cc1	1875387306	AVZMIXWCHUKIPS-ZWKOTPCHSA-N	409.435	2.374	70	50	HEIA	
COCCn1c([C@H](C)NC(=O)c2cc(F)ccc2-n2cnnn2)nc2ccccc21	218345235	XBTSMDXSJBORFC-ZDUSSCGKSA-N	409.425	2.289	70	50	HEIA	
COc1cc([C@H](CC(N)=O)c2c(Cc3ccccc3)[nH][nH]c2=O)cc(OC)c1OC	218559810	DVTNBCBUUIDRQO-HNNXBMFYSA-N	411.458	2.327	70	50	HEIA	
O=C(Nc1nnc([C@@H]2CCCO2)s1)[C@@H]1CC(=O)N(CCc2ccc(O)cc2)C1	217751489	KLSHJIPADOYATF-HIFRSBDPSA-N	402.476	2.125	70	50	HEIA	biogenic
COc1ccc(NC(=O)[C@@H]2CS[C@H]3c4ccc(OC)c(OC)c4C(=O)N32)cn1	218092041	NOJGUZHAMRMVHN-BUXKBTBVSA-N	401.444	2.316	70	50	HEIA	biogenic
Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)N[C@H](C)CCc3ccccc3)[C@H]4C2=O)no1	217717317	UARBUGLCFYZGSF-UCDZNZSDSA-N	407.470	2.407	70	50	HEIA	
COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1ccnn1C	218020109	AGNOHUCFWBFZDW-QGZVFWFLSA-N	411.458	2.239	70	50	HEIA	biogenic
O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1ccc(Cn2cncn2)cc1	218294864	RCUAQIMSQTYUQM-IBGZPJMESA-N	418.457	2.166	70	50	HEIA	
COc1ccc(N2C[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)CC2=O)c(OC)c1	217817182	ZRKBYTNENHBEQG-JENIJYKNSA-N	415.534	2.437	70	50	HEIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1coc2ccc(OC)cc2c1=O	217633049	WXZFUJIGMZXQIQ-LLVKDONJSA-N	411.366	2.108	70	50	HEIA	biogenic
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCC1CCOCC1	217873906	OCECPCZVPKMOTH-OAQYLSRUSA-N	405.454	2.344	70	50	HEIA	biogenic
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc(F)cc1	217723841	CGMVJJVYKAKVQY-SUWCGCSTSA-N	409.392	2.396	70	50	HEIA	
O=C(CN1C(=O)c2ccccc2Sc2ncccc21)NCCCN1CCOCC1	218292562	GZIWSCPOEFXZBY-UHFFFAOYSA-N	412.515	2.032	70	50	HEIA	
COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)C2=O)cc1	217977602	WWTNQBZSLFFZOU-IBGZPJMESA-N	406.442	2.350	70	50	HEIA	biogenic
O=C(C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)Nc1cccc(-c2nc[nH]n2)c1	218355482	NZAHANUXHIFAOQ-INIZCTEOSA-N	408.393	2.060	70	50	HEIA	
COC(=O)C[C@@H](c1ccc2ncccc2c1)c1oc(CN2CCOCC2)cc(=O)c1O	217840750	BLEQYGZVUJDFDH-SFHVURJKSA-N	424.453	2.421	70	50	HEIA	biogenic
COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1oc(CN2CCOCC2)cc(=O)c1O	218305340	DIEJLDSAAMTPEE-AWEZNQCLSA-N	423.849	2.232	70	50	HEIA	
O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1nnc[nH]1	218365694	KYRQEGAAQFMLSP-GOSISDBHSA-N	402.414	2.338	70	50	HEIA	
O=C(c1ccc2nc[nH]c2c1)N1CCN(Cc2ccc(S(=O)(=O)F)cc2)CC1	952992237	BTCJNTRAILQYEP-UHFFFAOYSA-N	402.451	2.179	70	50	HEIA	
CC(C)n1c(CCNC(=O)CCn2nnc3ccccc3c2=O)nc2ccccc21	218180792	IHZMMJWQBODPFL-UHFFFAOYSA-N	404.474	2.471	70	50	HEIA	
COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)c2ccccc2oc1=O	217817561	QVIMQMHWQJXOTB-AWEZNQCLSA-N	408.410	2.384	70	50	HEIA	biogenic
CC(C)Cc1nc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)n[nH]1	218186718	HOFGTINBPYJZFE-AWEZNQCLSA-N	418.885	2.496	70	50	HEIA	
COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)Nc3ccn(C)n3)C(C)(C)S[C@H]21	218521906	QODPBUHPCAHDPU-MAUKXSAKSA-N	402.476	2.424	70	50	HEIA	
COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)N(c3ccccc3)C1=O)CC2	218029230	YPBSLJRFJFEAED-KRWDZBQOSA-N	409.442	2.104	70	50	HEIA	biogenic
COC(=O)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1ccc2c(c1)OCO2	218126315	GKHCFQLJGSHSKL-PMACEKPBSA-N	410.426	2.005	70	50	HEIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2nnn(C)n2)c1	218145460	AGWHXDKFENJBFM-OAHLLOKOSA-N	409.402	2.135	70	50	HEIA	
COC(=O)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccc2c(c1)OCO2	218126081	GKHCFQLJGSHSKL-WOJBJXKFSA-N	410.426	2.005	70	50	HEIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2nnn(C)n2)c1	218145492	AGWHXDKFENJBFM-HNNXBMFYSA-N	409.402	2.135	70	50	HEIA	
COc1ccc(Cc2nc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)n[nH]2)cc1	218612018	SJQUBNSVVZMCJR-CYBMUJFWSA-N	404.430	2.314	70	50	HEIA	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1CC(=O)Oc2cc3c(cc21)OCO3	218306065	ZSMGPRZGGZDDAR-OCCSQVGLSA-N	404.444	2.029	70	50	HEIA	
COC(=O)C[C@@H](c1ccc(F)c(F)c1)c1oc(CN2CCOCC2)cc(=O)c1O	218362641	WNYHFXITVZDPAZ-AWEZNQCLSA-N	409.385	2.151	70	50	HEIA	
O=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)Nc1cccc(-c2nc[nH]n2)c1	218186332	XVAWJHZWWGLLHL-SFHVURJKSA-N	418.457	2.354	70	50	HEIA	
O=C(C[C@@H]1NC(=O)N(Cc2ccc(Cl)cc2)C1=O)NCCc1ccc(O)cc1	218258262	JLTSJAFRABDBSI-KRWDZBQOSA-N	401.850	2.215	70	50	HEIA	
CC(C)Cc1nc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)n[nH]1	218385283	CAMFHGPSKMMGLB-ZDUSSCGKSA-N	404.858	2.106	70	50	HEIA	
CC(C)(C)OC(=O)NC[C@H]1CN(Cc2ccc(OS(=O)(=O)F)cc2)CCO1	1875387500	LHXMMFLISWWROK-HNNXBMFYSA-N	404.460	2.005	70	50	HEIA	
COC(=O)[C@H](CCSC)NC(=O)c1cn(-c2ccccn2)c(=O)c2ccccc12	217811921	JJMFTNSMJIWKFJ-KRWDZBQOSA-N	411.483	2.410	70	50	HEIA	biogenic
O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12	217645358	WXZHVIJYLUXOLH-SLFFLAALSA-N	412.534	2.268	70	50	HEIA	biogenic
COc1ccc(CN2CCC(NC(=O)CNc3nc(C)cc(C)n3)CC2)cc1OC	218434427	ZDPAYQJZWJIPSO-UHFFFAOYSA-N	413.522	2.303	70	50	HEIA	
CC(=O)Nc1cccc2c1ccn2CC(=O)N1CCN(CCc2ccccn2)CC1	218235453	VAKKVQSODHECKT-UHFFFAOYSA-N	405.502	2.382	70	50	HEIA	
COc1cccc2c1ccn2CCNC(=O)CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O	218609584	WCKCWLHHJZVXSK-KRWDZBQOSA-N	424.457	2.260	70	50	HEIA	
COc1ccccc1CNC(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O	217641621	VKAHSVXIKJUBDJ-IBGZPJMESA-N	420.469	2.346	70	50	HEIA	biogenic
COc1cc(OC)c([C@H](CC(N)=O)c2c(Cc3ccccc3)[nH][nH]c2=O)cc1OC	218551975	YJDQRMCMVMYXDA-HNNXBMFYSA-N	411.458	2.327	70	50	HEIA	
COc1ccc([C@@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)c(OC)c1	218602546	OBCGCZGQMCAFPM-QGZVFWFLSA-N	423.469	2.253	70	50	HEIA	
CSCC[C@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1nnc2ccccn12	218398980	MMMAJBZPNIILNB-HNNXBMFYSA-N	408.487	2.200	70	50	HEIA	
COc1ccc(NC(=O)[C@H]2CS[C@@H]3c4ccc(OC)c(OC)c4C(=O)N23)cn1	218092282	NOJGUZHAMRMVHN-CWTRNNRKSA-N	401.444	2.316	70	50	HEIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc2c(c1)OCC(=O)N2C	218217634	OAWPXLAODFBPGC-HNNXBMFYSA-N	412.398	2.299	70	50	HEIA	
COc1ccc([C@@H](CC(N)=O)c2c(Cc3ccc4c(c3)CCO4)[nH][nH]c2=O)cc1OC	218441843	MRQJYFMZVIWJIO-MRXNPFEDSA-N	423.469	2.253	70	50	HEIA	
COC(=O)C[C@H](c1ccc2ncccc2c1)c1oc(CN2CCOCC2)cc(=O)c1O	217840705	BLEQYGZVUJDFDH-GOSISDBHSA-N	424.453	2.421	70	50	HEIA	biogenic
COc1cc(OC)c([C@@H](CC(N)=O)c2c(Cc3ccccc3)[nH][nH]c2=O)cc1OC	218552043	YJDQRMCMVMYXDA-OAHLLOKOSA-N	411.458	2.327	70	50	HEIA	
COCCn1cnc2ccc(NC(=O)CC3(n4cccc4)CCOCC3)cc2c1=O	218269705	DFROOEFFLLXUFU-UHFFFAOYSA-N	410.474	2.379	70	50	HEIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1ccc(OC)c(OC)c1OC	217813880	CLVAZJHBROJPNV-LLVKDONJSA-N	403.387	2.018	70	50	HEIA	biogenic
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1c[nH]cn1	217614526	ITASKNNZCOGBPF-OAQYLSRUSA-N	415.453	2.274	70	50	HEIA	biogenic
COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)Nc1ccn(C)n1	218522150	QODPBUHPCAHDPU-QAPCUYQASA-N	402.476	2.424	70	50	HEIA	
COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCCc3nc(C)cs3)CS[C@H]21	218507040	OBEFYDLUJKUCCY-CWTRNNRKSA-N	419.528	2.397	70	50	HEIA	
O=C(Nc1ccc2nc[nH]c(=O)c2c1)[C@@H]1CC(=O)N(c2cc(F)c(F)c(F)c2)C1	218404906	PVNKSUFCQUHQGX-SECBINFHSA-N	402.332	2.332	70	50	HEIA	
CC(=O)c1cn(CCNC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12	217829586	JEGYCAYCWDEOLC-IBGZPJMESA-N	418.453	2.101	70	50	HEIA	biogenic
COc1cc2nc(C)n(CC(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)c2cc1OC	218401342	GDIGBWYIXHVXMR-NRFANRHFSA-N	423.469	2.322	70	50	HEIA	
COCc1n[nH]c(-c2cccc(NC(=O)CCN3C(=O)CC4(CCCC4)C3=O)c2)n1	218179593	ZOIJUACNLGQDLE-UHFFFAOYSA-N	411.462	2.266	70	50	HEIA	
O=C(Nc1ccc(OS(=O)(=O)F)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	1875381903	KUYYYTGZLFVAPA-QWHCGFSZSA-N	407.423	2.093	70	50	HEIA	
O=C(Cn1cnc2ccsc2c1=O)Nc1n[nH]c(Cc2cc(F)cc(F)c2)n1	218378857	ZSALCGHXTBFJLB-UHFFFAOYSA-N	402.386	2.084	70	50	HEIA	
C#Cc1cc(OS(=O)(=O)F)cc(C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1	1875387924	FOBZIUZNHGKRMG-AWEZNQCLSA-N	412.439	2.000	70	50	HEIA	
COc1ccc([C@H]2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc1OCC(N)=O	218127784	RNGJOVIFIUFHFD-GFCCVEGCSA-N	417.414	2.026	70	50	HEIA	biogenic
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1ccc(F)cc1	217724009	CGMVJJVYKAKVQY-FBAVSBLXSA-N	409.392	2.396	70	50	HEIA	
Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)NCCc1nc(-c2ccccn2)no1	218571602	SYVFEGPUGQHFSR-INIZCTEOSA-N	423.473	2.062	70	50	HEIA	
COC(=O)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1ccc2c(c1)OCO2	218126247	GKHCFQLJGSHSKL-UXHICEINSA-N	410.426	2.005	70	50	HEIA	biogenic
COc1ccc(NC(=O)C[C@@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)cn1	217776281	IOQROSPCMZTIEL-KRWDZBQOSA-N	407.430	2.063	70	50	HEIA	biogenic
Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)NCCc1nc(-c2cccnc2)no1	218595459	GOTSVQZJOJUNFZ-KRWDZBQOSA-N	423.473	2.062	70	50	HEIA	
COc1ccc(Cc2nc(NC(=O)Cn3cc(-c4ccccc4)ncc3=O)n[nH]2)cc1	218616224	BLUZIPRVYQYPEK-UHFFFAOYSA-N	416.441	2.267	70	50	HEIA	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3CCO[C@@H](c4ccccc4)C3)C2=O)cc1	218319016	SZARIVSTNJAPSR-VQTJNVASSA-N	423.469	2.106	70	50	HEIA	
COCCn1c(C)cc(C)c(C(=O)N2CCc3cc(OC)c(OC)cc3C2)c1=O	217643214	PJKCPLUNZUOHHQ-UHFFFAOYSA-N	400.475	2.327	70	50	HEIA	biogenic
COc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(C)CC2)c1OC	218374762	ZVFYCRVZXPHYFO-HNNXBMFYSA-N	403.508	2.159	70	50	HEIA	
CC(C)Oc1ccc2nnc(CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)n2n1	217697037	CTYGFLJDFHPSFA-DLBZAZTESA-N	400.527	2.225	70	50	HEIA	biogenic
CCN1CCCN(C(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc(C)c(C)c5)C(=O)[C@@H]24)O3)CC1	216647292	LYGNIDUYNAQGKK-OUMCCJGNSA-N	423.557	2.140	70	50	HEIA	
COC(=O)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2	217899930	HMZJFXHFJMUREE-OXQOHEQNSA-N	414.502	2.397	70	50	HEIA	biogenic
COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCc3nc(C(C)C)cs3)C2=O)cc1	218442059	PJFPWOCJDLLWTO-HNNXBMFYSA-N	416.503	2.449	70	50	HEIA	
Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)n1	218297117	KSOQDRLKUBZIKT-SFHVURJKSA-N	401.474	2.476	70	50	HEIA	
COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)Nc1ccn(C)n1	218522055	QODPBUHPCAHDPU-CRAIPNDOSA-N	402.476	2.424	70	50	HEIA