smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1cccnc1	217658605	ONKSYAWOLTVLBR-JOCHJYFZSA-N	412.449	2.903	70	50	HFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@@H]1C(=O)NCC1CCOCC1	218520992	FIJWCFNNZWHTLL-PXNSSMCTSA-N	420.531	2.595	70	50	HFIA	
COC(=O)C[C@@H](c1ccc(Cl)cc1Cl)c1c(O)c(C(=O)OC)c[nH]c1=O	218568340	RUBUMNZTJZVXGU-JTQLQIEISA-N	400.214	2.869	70	50	HFIA	
COCCn1c([C@H](C)NC(=O)CCn2cnc3ccccc3c2=O)nc2ccccc21	218164906	VDLCCQLYTRWXMU-INIZCTEOSA-N	419.485	2.660	70	50	HFIA	
O=S(=O)(Cl)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)Cl	102239943	MURKVRQZRUQKLJ-UHFFFAOYSA-N	415.063	2.511	70	50	HFIA	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(CN3CCCCC3)o1)CC2	217774817	CQBHMFRQXLCSLV-UHFFFAOYSA-N	414.502	2.907	70	50	HFIA	biogenic
CC(C)C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C	218148064	LVJMHKAOEWMYBF-IBGZPJMESA-N	418.501	2.972	70	50	HFIA	
CC(C)OCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12	217933854	JHAMRKLKOHHOMU-NRFANRHFSA-N	407.470	2.733	70	50	HFIA	biogenic
COc1ccc(N2C(=O)N[C@@H](CCC(=O)N[C@H](C)c3nc4ccccc4[nH]3)C2=O)cc1	218538125	AXJMSSUUSSSWEE-ACJLOTCBSA-N	421.457	2.654	70	50	HFIA	
C[C@@H](NS(=O)(=O)c1cccc(S(=O)(=O)F)c1)c1nc(C2CCCCC2)no1	2325885112	WYZITPZMZHWPCL-LLVKDONJSA-N	417.484	2.815	70	50	HFIA	
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccco1	217907424	WFNPUAMZARGBTQ-NRFANRHFSA-N	401.422	2.753	70	50	HFIA	biogenic
COc1ccc(CNc2c(NCC3(N(C)C)CCCCC3)c(=O)c2=O)cc1OC	218224126	CIICRJHCSMXTBR-UHFFFAOYSA-N	401.507	2.588	70	50	HFIA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(C)cc4)N4CCC[C@@H]4[C@@H]3C2=O)cc1	217565290	NCPXALZWXBXALK-ANULTFPQSA-N	404.466	2.839	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCC(C)C)[C@H]21	217797509	QXNGVJJXQLVAQU-NRFANRHFSA-N	423.469	2.591	70	50	HFIA	biogenic
Cc1[nH]c2c3c(F)cccc3nn2c(=O)c1CCC(=O)NCCc1ccc(O)cc1	218331088	UJFUUAUHVFSRAT-UHFFFAOYSA-N	408.433	2.620	70	50	HFIA	
CC(C)[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C	218268817	RINNORGHKPBUPY-NRFANRHFSA-N	418.501	2.972	70	50	HFIA	
COc1ccc2[nH]cc(CCNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)c2c1	218563776	YYDUTBAUPXMBET-UHFFFAOYSA-N	410.499	2.924	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)N1[C@H]2SC[C@H]1C(=O)Nc1nc(C)c(C)s1	218547413	YBTOAYJSQLTSDX-GTNSWQLSSA-N	405.501	2.986	70	50	HFIA	
CSCC[C@@H](CO)NC(=O)c1cnn(-c2ccc(Br)cc2F)c1C	218419229	IOLPANUVLOPXEK-LBPRGKRZSA-N	416.316	2.926	70	50	HFIA	
Cc1nc2sc([C@@H](c3cccc(OC(F)F)c3)N3CCN(C)CC3)c(O)n2n1	218437218	XGXZXHAKKZRWAA-CQSZACIVSA-N	409.462	2.743	70	50	HFIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1ccc(OCc2ccccn2)cc1	218250334	IDHNJAYIUXUAJF-KRWDZBQOSA-N	420.421	2.967	70	50	HFIA	
Cc1sc2ncn(CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c(=O)c2c1C	217740606	VIVLNZLLLPKUNC-DLBZAZTESA-N	402.564	2.846	70	50	HFIA	biogenic
COC(=O)C[C@H](c1ccc2nccnc2c1)c1oc(CN2CCCCC2)cc(=O)c1O	218273737	YALACDSCXNNFHM-QGZVFWFLSA-N	423.469	2.970	70	50	HFIA	
Cc1cn2c(CN(C)C(=O)[C@H](O)[C@H](O)c3nc4ccccc4s3)c(C)nc2s1	218433143	OBNZDTTXHFKCAF-JKSUJKDBSA-N	416.528	2.675	70	50	HFIA	
COc1ccccc1CCN1C[C@H](C(=O)Nc2cccc(-c3nc[nH]n3)c2)CC1=O	218267111	DFXJCVAGFDHPTJ-QGZVFWFLSA-N	405.458	2.510	70	50	HFIA	
CC(=O)c1ccc2c(c1O)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)CC(=O)O2	217618974	OIKFUBTYHUTFGM-ZDUSSCGKSA-N	407.378	2.649	70	50	HFIA	biogenic
COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)N1CCOCC1)C(=O)OC2	217874806	XGBOQAQJALOONV-LHHJGKSTSA-N	403.475	2.810	70	50	HFIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CC(=O)NCCC3=CCCCC3)C2=O)cc1OC	218072921	CWQDSCVVPOUMPV-KRWDZBQOSA-N	415.490	2.521	70	50	HFIA	biogenic
O=C(NCc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(OS(=O)(=O)F)cc1	1875387825	ZHPOMWBOJTXIGU-UHFFFAOYSA-N	404.322	2.923	70	50	HFIA	
COc1ccc(Cc2nc(NC(=O)[C@H]3CCCN(c4nc(C)cc(C)n4)C3)n[nH]2)cc1	218150397	KFNRHTFJZMUUJD-KRWDZBQOSA-N	421.505	2.666	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(Cl)c(C(N)=O)c1	218275933	VZXNOQAFKZSZRV-AWEZNQCLSA-N	404.806	2.696	70	50	HFIA	
CC(C)CCn1cnc2ccc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)cc2c1=O	218538917	QWTPLMMFOJLSHS-UHFFFAOYSA-N	417.469	2.860	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(Cl)c(C(N)=O)c1	218275874	VZXNOQAFKZSZRV-CQSZACIVSA-N	404.806	2.696	70	50	HFIA	
COc1ccccc1N1CCN(Cc2c(O)occ(CN3CCCCC3)c2=O)CC1	218520604	PSGZDAUQCWZDIX-UHFFFAOYSA-N	413.518	2.662	70	50	HFIA	
COc1cc2c(cc1OC)CN(Cc1oc(CN3CCCCC3)cc(=O)c1O)CC2	217823888	GEWOKIKBGKTFNA-UHFFFAOYSA-N	414.502	2.907	70	50	HFIA	biogenic
CC(C)c1n[nH]c(-c2cccc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)c2)n1	218113102	FESJULJURCASTO-KRWDZBQOSA-N	418.457	2.674	70	50	HFIA	biogenic
COc1cc(C(=O)Nc2cccc(S(=O)(=O)F)c2)ccc1OCC(=O)NC(C)C	170598552	ZSGCRPWUASJUJW-UHFFFAOYSA-N	424.450	2.509	70	50	HFIA	
COC(=O)C[C@@H](c1cnn(C)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	218397217	DAYVHCZJLPSZDV-KRWDZBQOSA-N	424.501	2.826	70	50	HFIA	
CC(C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)c1nc2ccccc2n1C	218241798	ZIKPDEOQSFVUQR-QFIPXVFZSA-N	407.518	2.912	70	50	HFIA	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCc1c[nH]cn1)C(=O)OC2	217842106	ALEVTASLMSMTAJ-YIXHJXPBSA-N	413.474	2.731	70	50	HFIA	biogenic
COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1oc(CN2CCCCC2)cc(=O)c1O	217650969	NHSRAKPSDJALQH-INIZCTEOSA-N	415.442	2.755	70	50	HFIA	biogenic
COc1cc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)ccc1NC(C)=O	218166326	ISHATJUCTCLLBK-MRXNPFEDSA-N	414.414	2.911	70	50	HFIA	
Cn1c(N2CCN(C(=O)CC3(n4cccc4)CCOCC3)CC2)nc2ccccc21	218320598	GTFKAAHWLDRIHD-UHFFFAOYSA-N	407.518	2.619	70	50	HFIA	
Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(CCc2ccccn2)CC1	218182139	AOBUYDGCARRLEK-UHFFFAOYSA-N	403.530	2.944	70	50	HFIA	
COC(=O)C[C@H](c1ccc(Cl)cc1Cl)c1c(O)c(C(=O)OC)c[nH]c1=O	218568263	RUBUMNZTJZVXGU-SNVBAGLBSA-N	400.214	2.869	70	50	HFIA	
O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1	217699153	MFWGSYNXWRPJDO-KCXPTXFHSA-N	407.857	2.771	70	50	HFIA	
CCOC(=O)C(=O)C(C(C)=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1	95749451	SGQYTTDMRIHFKU-UHFFFAOYSA-N	418.429	2.874	70	50	HFIA	
COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1cc2c(cc1O)OCO2	218010889	POHKJBBCWUEXJW-CYBMUJFWSA-N	418.398	2.758	70	50	HFIA	biogenic
COC(=O)[C@H](C)NC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2	217918656	BQKIHDMASBHRJS-GMMCIKNFSA-N	419.474	2.629	70	50	HFIA	biogenic
O=C(Cn1cc(-c2ccccc2)ncc1=O)NC1CCN(Cc2ccccc2)CC1	218171031	RQMFKJDGOPQUFI-UHFFFAOYSA-N	402.498	2.691	70	50	HFIA	
Cc1cn2c(CN(C)C(=O)[C@@H](O)[C@@H](O)c3nc4ccccc4s3)c(C)nc2s1	218432904	OBNZDTTXHFKCAF-CVEARBPZSA-N	416.528	2.675	70	50	HFIA	
Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)NCCn1ccc2ccc(Cl)cc21	218174277	FORQYSHJTKMPLO-UHFFFAOYSA-N	411.893	2.997	70	50	HFIA	
CC(C)C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1nc2ccccc2n1C	218409864	CYRWQBFEQRVRQI-SFHVURJKSA-N	404.474	2.582	70	50	HFIA	
COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c2ccccc2oc1=O	217601843	FDWCKZGIAWVZGI-CQSZACIVSA-N	412.394	2.973	70	50	HFIA	biogenic
COc1ccc(CCc2nc(NC(=O)c3cn(C)c(=O)c4ccccc34)n[nH]2)cc1	218415081	DIIWNCOTSFOBPN-UHFFFAOYSA-N	403.442	2.703	70	50	HFIA	
COc1cc([C@@H]2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc2c1OCCO2	217983057	VJMYCARQSUKDLG-LBPRGKRZSA-N	402.399	2.933	70	50	HFIA	biogenic
Cc1cc(C)nc(N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccn3)CC2)n1	218326007	LRITXLLJEHFVLL-OAQYLSRUSA-N	416.529	2.860	70	50	HFIA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)c4ccc(F)cc4)N4CCC[C@@H]4[C@@H]3C2=O)cc1	217601193	YFJVTDOSLWIELC-FYQPLNBISA-N	408.429	2.669	70	50	HFIA	
CC(C)[C@H](NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C	217875356	JVYKACNAMBILMM-PXNSSMCTSA-N	419.485	2.527	70	50	HFIA	biogenic
CC(C)[C@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)c1nc2ccccc2n1C	218396529	KEBXADVDAGARGR-NRFANRHFSA-N	403.486	2.876	70	50	HFIA	
COC(=O)C[C@@H](c1ccc2nccnc2c1)c1oc(CN2CCCCC2)cc(=O)c1O	218273791	YALACDSCXNNFHM-KRWDZBQOSA-N	423.469	2.970	70	50	HFIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1cccc(Oc2ncccn2)c1	218306281	NLBDCYSKXKEJFU-CQSZACIVSA-N	407.382	2.575	70	50	HFIA	
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1ccco1	217907366	WFNPUAMZARGBTQ-OAQYLSRUSA-N	401.422	2.753	70	50	HFIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(Cn2cncn2)cc1	218334222	OFKUWECXKLTWOW-KRWDZBQOSA-N	408.414	2.584	70	50	HFIA	
COCCn1c(CCNC(=O)Cc2ccc3c(c2)OCCCO3)nc2ccccc21	218607590	YHXKWAXJCRPLKW-UHFFFAOYSA-N	409.486	2.745	70	50	HFIA	
COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(CN2CCCCC2)cc(=O)c1O	217790035	ZSXYCGOPFBSZOV-INIZCTEOSA-N	417.458	2.741	70	50	HFIA	biogenic
CC(C)CCn1cnc2ccc(NC(=O)C3(n4cnnn4)CCCCC3)cc2c1=O	218538224	UEQHLXMZVBTTHD-UHFFFAOYSA-N	409.494	2.727	70	50	HFIA	
COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(CN3CCCC3)o1)CC2	217678576	SNFPCQIHJVVIML-UHFFFAOYSA-N	400.475	2.517	70	50	HFIA	biogenic
N#Cc1ccccc1Sc1ccc(C(=O)N2CCO[C@H](CS(=O)(=O)F)C2)cc1	2325887647	ILEWLTPKGOPMAF-INIZCTEOSA-N	420.487	2.850	70	50	HFIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1cccc(Oc2ncccn2)c1	218306316	NLBDCYSKXKEJFU-AWEZNQCLSA-N	407.382	2.575	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)Nc1cc(C)n(C)n1	218453030	YOTXPNWXLCNQIZ-VQIMIIECSA-N	416.503	2.733	70	50	HFIA	
COc1ccccc1N1CCN(Cc2oc(CN3CCCCC3)cc(=O)c2O)CC1	218355756	ACSLOHRRVNXRRS-UHFFFAOYSA-N	413.518	2.662	70	50	HFIA	
CC(C)C[C@H](NC(=O)CCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2[nH]1	218376245	UKTMCBQERGMRPP-KRWDZBQOSA-N	405.458	2.848	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCC(C)C)[C@@H]21	217797594	QXNGVJJXQLVAQU-OAQYLSRUSA-N	423.469	2.591	70	50	HFIA	biogenic
O=C(CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O)Nc1nc2c(s1)CCCCC2	218356636	NCAWHLBYPJBMKZ-AWEZNQCLSA-N	402.476	2.844	70	50	HFIA	
CC(C)n1c(CCNC(=O)CCCn2nnc3ccccc3c2=O)nc2ccccc21	218221849	NBKYSLBRCYEQFN-UHFFFAOYSA-N	418.501	2.861	70	50	HFIA	
CC[C@H](C)[C@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1	218024234	PBKGTTSTTRCDRN-VIZZQPHQSA-N	419.485	2.907	70	50	HFIA	biogenic
CC(C)C[C@H](NC(=O)CCCNC(=O)c1cnccn1)c1nc2ccccc2n1C	218484096	GPDIKRVGDMRFLV-KRWDZBQOSA-N	408.506	2.777	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)Nc3nc(C)c(C)s3)CS[C@H]21	218547329	YBTOAYJSQLTSDX-APPDUMDISA-N	405.501	2.986	70	50	HFIA	
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1	217699073	MFWGSYNXWRPJDO-SUWCGCSTSA-N	407.857	2.771	70	50	HFIA	
CC(C)[C@H](NC(=O)COc1ccc(-c2nnn(C)n2)cc1)c1nc2ccccc2n1C	218176226	SZACGGVNZRBDBC-FQEVSTJZSA-N	419.489	2.656	70	50	HFIA	
O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1	217699234	MFWGSYNXWRPJDO-FBAVSBLXSA-N	407.857	2.771	70	50	HFIA	
Cc1cn2c(CN(C)C(=O)[C@@H](O)[C@H](O)c3nc4ccccc4s3)c(C)nc2s1	218433076	OBNZDTTXHFKCAF-HOTGVXAUSA-N	416.528	2.675	70	50	HFIA	
COc1ccc2cc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(O)cc4)C3)cnc2c1	217821566	DUZVWJGNBQGGFU-QGZVFWFLSA-N	405.454	2.979	70	50	HFIA	biogenic
COCCn1c([C@H](C)NC(=O)c2sc3nc[nH]c(=O)c3c2C)nc2ccccc21	218543074	GZGCYTLYQBSMLI-LBPRGKRZSA-N	411.487	2.780	70	50	HFIA	
C[C@H](NS(=O)(=O)c1cccc(S(=O)(=O)F)c1)c1nc(C2CCCCC2)no1	2325885113	WYZITPZMZHWPCL-NSHDSACASA-N	417.484	2.815	70	50	HFIA	
COC(=O)COc1ccccc1[C@@H](CC(=O)OC)c1c(O)c2ccccc2oc1=O	217881522	CYSRFJKGSTTXDE-OAHLLOKOSA-N	412.394	2.745	70	50	HFIA	biogenic
O=C1N[C@@H](CCC(=O)N2CCc3c([nH]c4ccccc34)C2)C(=O)Nc2ccccc21	217758093	WWMLKDDWEUDSTE-IBGZPJMESA-N	402.454	2.584	70	50	HFIA	biogenic
COc1ccc2cc(NC(=O)[C@H]3CC(=O)N(CCc4ccc(O)cc4)C3)cnc2c1	217821656	DUZVWJGNBQGGFU-KRWDZBQOSA-N	405.454	2.979	70	50	HFIA	biogenic
CNC(=O)c1ccc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1Cl	218299096	NMEGVSGIVFNEQD-HNNXBMFYSA-N	418.833	2.957	70	50	HFIA	
COc1ccccc1CCN1C(=O)N[C@@H](CC(=O)Nc2ccc3[nH]ccc3c2)C1=O	217652707	XXVSOLCOJKYLKY-SFHVURJKSA-N	406.442	2.668	70	50	HFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NCC1CCOCC1	218521075	FIJWCFNNZWHTLL-YLJYHZDGSA-N	420.531	2.595	70	50	HFIA	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2CCCN2[C@H]3C(=O)c2ccccc2)cc1	217589115	GRQHNJFGNPBKRZ-IVAOSVALSA-N	402.450	2.724	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)Nc3cc(C)n(C)n3)C(C)(C)S[C@H]21	218452887	YOTXPNWXLCNQIZ-QFBILLFUSA-N	416.503	2.733	70	50	HFIA	
CC(C)OCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12	217933765	JHAMRKLKOHHOMU-OAQYLSRUSA-N	407.470	2.733	70	50	HFIA	biogenic
CSCC[C@H](NC(=O)C1(n2cnnn2)CCCCC1)c1nc2ccccc2n1C	218363123	QVGDVRMEYYURTJ-INIZCTEOSA-N	413.551	2.830	70	50	HFIA	
CC[C@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1	218024157	PBKGTTSTTRCDRN-GMVOTWDCSA-N	419.485	2.907	70	50	HFIA	biogenic
COC(=O)C[C@H](c1ccc(-c2ccccc2F)o1)c1c(O)c(C(=O)OC)c[nH]c1=O	218615951	NTLYRHISKKLTEB-GFCCVEGCSA-N	415.373	2.961	70	50	HFIA	
CC[C@H](C)[C@H](NC(=O)CCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2[nH]1	218271917	IEKOVMKHDPVVEZ-UGSOOPFHSA-N	405.458	2.848	70	50	HFIA	
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3ccccc3)C2=O)cc1OC	218417845	FLLQHRJJRNKJFN-KRWDZBQOSA-N	411.458	2.586	70	50	HFIA	
Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)NCCc2nnc3ccccn23)n1	218282161	WCQVNZBLEOVNIJ-IBGZPJMESA-N	415.501	2.518	70	50	HFIA	
C[C@@H]1CN(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)C[C@H](CC(F)(F)F)O1	1875388370	YNTVETZINMEQSL-SKDRFNHKSA-N	400.350	2.853	70	50	HFIA	
COC(=O)c1nc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)sc1C(C)C	218451182	PHBLYTZBFDBACR-UHFFFAOYSA-N	400.460	2.861	70	50	HFIA	
N#Cc1ccccc1Sc1ccc(C(=O)N2CCO[C@@H](CS(=O)(=O)F)C2)cc1	2325887648	ILEWLTPKGOPMAF-MRXNPFEDSA-N	420.487	2.850	70	50	HFIA	
CSCC[C@@H](CO)NC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1C	218399292	SCTDXSACRSINHU-LBPRGKRZSA-N	403.426	2.923	70	50	HFIA	
Cc1cccnc1NC(=O)C1CCN(Cc2ccc(OS(=O)(=O)F)cc2)CC1	1875387628	QDJXHCPYXVUEPW-UHFFFAOYSA-N	407.467	2.834	70	50	HFIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1ccc(OCc2ccccn2)cc1	218250250	IDHNJAYIUXUAJF-QGZVFWFLSA-N	420.421	2.967	70	50	HFIA	
CN1C(=O)c2ccc(NC(=O)CN3CCC(C(F)(F)F)(C(F)(F)F)C3)cc2C1=O	217229258	XAICQZZNZQZBJD-UHFFFAOYSA-N	423.313	2.668	70	50	HFIA	
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCC1CCOCC1	217780419	SSVOJKDTSZDFDZ-QFIPXVFZSA-N	419.481	2.734	70	50	HFIA	biogenic
COCc1n[nH]c(-c2ccc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)cc2)n1	218604338	ZGHVTKWCRRIMOG-CYBMUJFWSA-N	404.430	2.528	70	50	HFIA	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1n[nH]c(CCC2CCCC2)n1	218025507	RYAGRORJRNCXMB-ZQIUZPCESA-N	406.556	2.592	70	50	HFIA	biogenic
COc1cc([C@H]2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc2c1OCCO2	217983138	VJMYCARQSUKDLG-GFCCVEGCSA-N	402.399	2.933	70	50	HFIA	biogenic
COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c2ccccc2oc1=O	217601922	FDWCKZGIAWVZGI-AWEZNQCLSA-N	412.394	2.973	70	50	HFIA	biogenic
NC(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ncccc32)cc1	218197264	HKMHKWDNJLYESS-UHFFFAOYSA-N	404.451	2.931	70	50	HFIA	
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1ccc(OC(C)C)c(OC)c1	217697999	OTJADJYHMRPFNQ-ZDUSSCGKSA-N	401.415	2.788	70	50	HFIA	biogenic
O=C(Nc1cccc(-c2nc[nH]n2)c1)[C@@H]1CC(=O)N(c2cc(F)c(F)c(F)c2)C1	218384687	JKQFYPBBLYUWGW-LLVKDONJSA-N	401.348	2.881	70	50	HFIA	
CC(C)CCn1cnc2ccc(NC(=O)[C@H](c3ccccc3)n3cnnn3)cc2c1=O	218494763	VSCLCAFTSFCRJE-FQEVSTJZSA-N	417.473	2.657	70	50	HFIA	
CC(C)C[C@H](NC(=O)CCCN1C(=O)c2nccnc2C1=O)c1nc2ccccc2[nH]1	218195839	XZNBNPNCSQYOGB-INIZCTEOSA-N	420.473	2.633	70	50	HFIA	
COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCC(c4ccccc4)CC3)C2=O)cc1	218520705	BDSKOWUCRDTSBA-FQEVSTJZSA-N	407.470	2.916	70	50	HFIA	
CN(Cc1ccccc1)C(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O	217664625	ZWSPLEXQJUFOEM-FQEVSTJZSA-N	404.470	2.680	70	50	HFIA	biogenic
CC(C)C[C@H](NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1	217920225	NEEKEUWZCJEYSA-OALUTQOASA-N	419.485	2.907	70	50	HFIA	biogenic
COc1cc(C(=O)N2CCN(Cc3ccc(OS(=O)(=O)F)cc3)CC2)ccc1C	1875387538	MMGDILUEWUJQFX-UHFFFAOYSA-N	422.478	2.555	70	50	HFIA	
Cn1c(CCCCCNC(=O)Cn2ncc3ccccc3c2=O)nc2ccccc21	218248538	USXAAGRMWAQUDA-UHFFFAOYSA-N	403.486	2.812	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCC3CCOCC3)C(C)(C)S[C@H]21	218520915	FIJWCFNNZWHTLL-FXAWDEMLSA-N	420.531	2.595	70	50	HFIA	
CCS(=O)(=O)N1CCC(C(=O)Nc2cccnc2SCc2ccccn2)CC1	218408623	ZYPUMSVOABNILY-UHFFFAOYSA-N	420.560	2.769	70	50	HFIA	
COc1ccccc1CCN1C[C@@H](C(=O)Nc2cccc(-c3nc[nH]n3)c2)CC1=O	218267161	DFXJCVAGFDHPTJ-KRWDZBQOSA-N	405.458	2.510	70	50	HFIA	
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1ccccn1	217901782	HWTIMHUUTFBTKW-JOCHJYFZSA-N	412.449	2.903	70	50	HFIA	biogenic
COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCO[C@H](c4ccccc4)C3)C2=O)cc1	218552419	FSUBVHAIWLBSEJ-PMACEKPBSA-N	423.469	2.500	70	50	HFIA	
Cc1nc2sc([C@H](c3cccc(OC(F)F)c3)N3CCN(C)CC3)c(O)n2n1	218437292	XGXZXHAKKZRWAA-AWEZNQCLSA-N	409.462	2.743	70	50	HFIA	
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1cccnc1	217658693	ONKSYAWOLTVLBR-QFIPXVFZSA-N	412.449	2.903	70	50	HFIA	biogenic
COCCn1c([C@H](C)NC(=O)[C@H](C)N2Cc3ccccc3C2=O)nc2ccccc21	218341276	MSDTUDTZQOANRB-HOTGVXAUSA-N	406.486	2.904	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)Nc3nc(C)c(C)s3)CS[C@H]21	218547170	YBTOAYJSQLTSDX-PIGZYNQJSA-N	405.501	2.986	70	50	HFIA	
COC(=O)C[C@H](c1cnn(C)c1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O	218397134	DAYVHCZJLPSZDV-QGZVFWFLSA-N	424.501	2.826	70	50	HFIA	
CC(C)(C)OC(=O)N1CCN(Cc2oc(CN3CCCCCC3)cc(=O)c2O)CC1	218391243	INSUNGZJXNWWFT-UHFFFAOYSA-N	421.538	2.774	70	50	HFIA	
COCCn1c([C@H](C)NC(=O)[C@@H]2CCCN(c3ncccn3)C2)nc2ccccc21	218187750	MONOESRXGAIOCL-DLBZAZTESA-N	408.506	2.567	70	50	HFIA	
Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccn3)CC2)n1	218326079	LRITXLLJEHFVLL-NRFANRHFSA-N	416.529	2.860	70	50	HFIA	
COc1ccc2cnn(CC(=O)N3CCCC[C@H]3c3cccnc3)c(=O)c2c1OC	218061890	CJOWIKUOGZKPDS-KRWDZBQOSA-N	408.458	2.563	70	50	HFIA	biogenic
CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1ccc(OC(C)C)c(OC)c1	217697905	OTJADJYHMRPFNQ-CYBMUJFWSA-N	401.415	2.788	70	50	HFIA	biogenic
C[C@H]1CN(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)C[C@@H](CC(F)(F)F)O1	1875388369	YNTVETZINMEQSL-JOYOIKCWSA-N	400.350	2.853	70	50	HFIA	
CC(C)Cn1c([C@@H]2CCCN2C(=O)CCNC(=O)c2cnccn2)nc2ccccc21	218614697	WUEIVRMAGGZMOI-FQEVSTJZSA-N	420.517	2.966	70	50	HFIA	
CC(C)Oc1ccc2nnc(CCCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)n2n1	217669143	UTZHZDDMODZSPY-ZWKOTPCHSA-N	414.554	2.615	70	50	HFIA	biogenic
COc1cc2nc(C)n(CC(=O)N3CCCC[C@H]3c3cccnc3)c(=O)c2cc1OC	218448221	MPQIUTHIMAPEEY-IBGZPJMESA-N	422.485	2.871	70	50	HFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)Nc3nc(C)c(C)s3)CS[C@@H]21	218547246	YBTOAYJSQLTSDX-DIFFPNOSSA-N	405.501	2.986	70	50	HFIA	
COC(=O)C[C@@H](c1ccncc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217693523	ZCQBUVFWIUVRFM-IBGZPJMESA-N	408.454	2.901	70	50	HFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC(C)C)[C@H]21	217737398	HQTLFPGIFZVHQO-NRFANRHFSA-N	423.469	2.733	70	50	HFIA	biogenic
CNC(=O)c1ccc(NC(=O)C[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1Cl	218299157	NMEGVSGIVFNEQD-OAHLLOKOSA-N	418.833	2.957	70	50	HFIA	
COCc1n[nH]c(-c2cccc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)c2)n1	218533871	IGKDCXLXNRCBGS-CYBMUJFWSA-N	404.430	2.528	70	50	HFIA	
O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1n[nH]c(CCC2CCCC2)n1	218202940	QPCWDUPIMLKRGK-KRWDZBQOSA-N	424.505	2.767	70	50	HFIA	
CN1C(=O)C[C@H](C(=O)Nc2ccc(OS(=O)(=O)F)cc2)[C@H]1c1cccc(F)c1	1875388042	KWFACSOWFFDUQC-DOTOQJQBSA-N	410.398	2.577	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@@H]1C(=O)Nc1cc(C)n(C)n1	218452954	YOTXPNWXLCNQIZ-LPHOPBHVSA-N	416.503	2.733	70	50	HFIA	
C[C@@H]1CN(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)C[C@@H](CC(F)(F)F)O1	1875388367	YNTVETZINMEQSL-BXKDBHETSA-N	400.350	2.853	70	50	HFIA	
CC(C)C[C@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1	217920317	NEEKEUWZCJEYSA-RBUKOAKNSA-N	419.485	2.907	70	50	HFIA	biogenic
O=C(Nc1cccc(-c2nc[nH]n2)c1)[C@H]1CC(=O)N(c2cc(F)c(F)c(F)c2)C1	218384786	JKQFYPBBLYUWGW-NSHDSACASA-N	401.348	2.881	70	50	HFIA	
COc1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)cn1	217892574	OCKBWWSAZYKUPF-OAQYLSRUSA-N	414.421	2.844	70	50	HFIA	biogenic
O=C(Nc1cncc(OS(=O)(=O)F)c1)c1cccc(C(=O)N2CCCCC2)c1	1875387404	GJXPFFCNLWCXPP-UHFFFAOYSA-N	407.423	2.553	70	50	HFIA	
COC(=O)C[C@H](c1cccnc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217910748	SYNAGNJIWNFDRK-LJQANCHMSA-N	408.454	2.901	70	50	HFIA	biogenic
CC(C)CCn1cnc2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2c1=O	218055204	IQOWJEJRTUTSET-UHFFFAOYSA-N	417.469	2.791	70	50	HFIA	biogenic
CC(C)n1nccc1[C@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@H]1CCOC(C)(C)C1	218271754	RJQRCELQXGHWGE-BLLLJJGKSA-N	405.524	2.859	70	50	HFIA	
Cc1cc(C)nc(N[C@H](Cc2ccccc2)C(=O)NCCc2nnc3ccccn23)n1	218282118	WCQVNZBLEOVNIJ-LJQANCHMSA-N	415.501	2.518	70	50	HFIA	
C[C@H](C(=O)Nc1ccc2c(c1)ncn2CCCN(C)C)n1cnc2ccccc2c1=O	218432246	QSLSPZMLHOUIJP-MRXNPFEDSA-N	418.501	2.898	70	50	HFIA	
COC(=O)[C@@H](NC(=O)c1cn(-c2ccc3c(c2)OCO3)c(=O)c2ccccc12)C(C)C	217628297	PEKGBMQHAFMGST-FQEVSTJZSA-N	422.437	2.647	70	50	HFIA	biogenic
CC(C)n1nccc1[C@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@@H]1CCOC(C)(C)C1	218271642	RJQRCELQXGHWGE-MLGOLLRUSA-N	405.524	2.859	70	50	HFIA	
O=C(Nc1ccccc1O)C1CCN(Cc2ccc(OS(=O)(=O)F)cc2)CC1	1875387384	FPHYCEGFJKQYBV-UHFFFAOYSA-N	408.451	2.836	70	50	HFIA	
COC(=O)COc1ccccc1[C@H](CC(=O)OC)c1c(O)c2ccccc2oc1=O	217881600	CYSRFJKGSTTXDE-HNNXBMFYSA-N	412.394	2.745	70	50	HFIA	biogenic
CC(C)[C@H](NC(=O)CCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C	218357136	WAEHZNWCOOXMON-FQEVSTJZSA-N	404.474	2.582	70	50	HFIA	
CC(C)n1nccc1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@H]1CCOC(C)(C)C1	218271819	RJQRCELQXGHWGE-LRDDRELGSA-N	405.524	2.859	70	50	HFIA	
O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(Cl)cc4)C(=O)[C@H]13)O2	217701287	BLCQWDZVRSEUHR-GZHDQSLTSA-N	424.840	2.994	70	50	HFIA	
CCCn1cc(NC(=O)C[C@@H]2NC(=O)N(CCc3c[nH]c4ccccc34)C2=O)c(C)n1	218218523	FMJHUDZPEXMPBV-SFHVURJKSA-N	422.489	2.575	70	50	HFIA	
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1ccccn1	217901849	HWTIMHUUTFBTKW-QFIPXVFZSA-N	412.449	2.903	70	50	HFIA	biogenic
CC(C)[C@H](NC(=O)C[C@@H]1NC(=O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1	218484569	SSPTYAQMSWUAFM-HKUYNNGSSA-N	405.458	2.891	70	50	HFIA	
COCCn1c([C@H](C)NC(=O)COc2cccc(-n3cnnc3)c2)nc2ccccc21	218307428	VLBVGXMQGHNKIE-INIZCTEOSA-N	420.473	2.520	70	50	HFIA	
COC(=O)C[C@@H](c1ccc(-c2ccccc2F)o1)c1c(O)c(C(=O)OC)c[nH]c1=O	218616032	NTLYRHISKKLTEB-LBPRGKRZSA-N	415.373	2.961	70	50	HFIA	
COc1cc2c(cc1OC)-c1[nH]nc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c1C2	217956880	WPRZBWYTAKIREU-KBXCAEBGSA-N	410.518	2.992	70	50	HFIA	biogenic
COc1ccc(CN2C(=O)N[C@@H](CC(=O)NC3CCCCCCC3)C2=O)cc1OC	218184667	WTADQJOHLVVFAH-KRWDZBQOSA-N	417.506	2.743	70	50	HFIA	
COc1ccc(Cc2nc(NC(=O)[C@@H]3CCCN(c4nc(C)cc(C)n4)C3)n[nH]2)cc1	218150296	KFNRHTFJZMUUJD-QGZVFWFLSA-N	421.505	2.666	70	50	HFIA	
CC(=O)c1ccc2c(c1O)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)CC(=O)O2	217619049	OIKFUBTYHUTFGM-CYBMUJFWSA-N	407.378	2.649	70	50	HFIA	biogenic
CC(C)n1nccc1[C@@H]1SCC(=O)Nc2c1c(=O)[nH]n2[C@@H]1CCOC(C)(C)C1	218271714	RJQRCELQXGHWGE-WBMJQRKESA-N	405.524	2.859	70	50	HFIA	
COC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	78097210	RCWXVVSPWNKHBK-LLVKDONJSA-N	413.370	2.654	70	50	HFIA	
O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1ccc2c(Cl)cccc21	217621681	WRAWYPRGMMWOFF-KRWDZBQOSA-N	410.861	2.552	70	50	HFIA	biogenic
COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1oc(CN2CCCCC2)cc(=O)c1O	217789950	ZSXYCGOPFBSZOV-MRXNPFEDSA-N	417.458	2.741	70	50	HFIA	biogenic
COC(=O)CC1CCN(C(=O)[C@H](Cc2ccccc2)Nc2nc(C)cc(C)n2)CC1	218285488	KHXGDOZTFRYFNM-FQEVSTJZSA-N	410.518	2.918	70	50	HFIA	
COc1ccc(NC(C)=O)cc1NC(=O)c1c(C)cc(C)n(C[C@H]2CCCO2)c1=O	218493314	CTYJDLXQAHAFEI-QGZVFWFLSA-N	413.474	2.863	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(Cn2cncn2)cc1	218334137	OFKUWECXKLTWOW-QGZVFWFLSA-N	408.414	2.584	70	50	HFIA	
COC(=O)c1ccc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)cc1	218196148	LZDFZGYXZDVLNC-INIZCTEOSA-N	415.833	2.576	70	50	HFIA	
O=C(Cn1cnc2ccsc2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1	218244373	FBLAUSJARICFOA-UHFFFAOYSA-N	403.891	2.622	70	50	HFIA	
CC(C)C[C@H](NC(=O)CCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2n1C	218410936	MQNYHPQPXJZHPQ-KRWDZBQOSA-N	419.485	2.858	70	50	HFIA	
COC(=O)C[C@@H](c1cccnc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217910829	SYNAGNJIWNFDRK-IBGZPJMESA-N	408.454	2.901	70	50	HFIA	biogenic
COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1oc(CN2CCCCC2)cc(=O)c1O	217650908	NHSRAKPSDJALQH-MRXNPFEDSA-N	415.442	2.755	70	50	HFIA	biogenic
C[C@H]1CN(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)C[C@H](CC(F)(F)F)O1	1875388368	YNTVETZINMEQSL-CABZTGNLSA-N	400.350	2.853	70	50	HFIA	
CC(C)CCn1cnc2ccc(NC(=O)Cn3ncc4ccccc4c3=O)cc2c1=O	218556269	MTOGZEQRMMXLRI-UHFFFAOYSA-N	417.469	2.791	70	50	HFIA	
COc1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1	217892670	OCKBWWSAZYKUPF-NRFANRHFSA-N	414.421	2.844	70	50	HFIA	biogenic
Cc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(S(=O)(=O)F)CC3)n2)cc1	1875368237	AQFZDTTYGFIDFC-UHFFFAOYSA-N	404.389	2.807	70	50	HFIA	
COC(=O)C[C@H](c1ccncc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217693424	ZCQBUVFWIUVRFM-LJQANCHMSA-N	408.454	2.901	70	50	HFIA	biogenic
Cc1cn2c(CN(C)C(=O)[C@H](O)[C@@H](O)c3nc4ccccc4s3)c(C)nc2s1	218432991	OBNZDTTXHFKCAF-HZPDHXFCSA-N	416.528	2.675	70	50	HFIA	
COc1ccc(NC(C)=O)cc1NC(=O)c1c(C)cc(C)n(C[C@@H]2CCCO2)c1=O	218493245	CTYJDLXQAHAFEI-KRWDZBQOSA-N	413.474	2.863	70	50	HFIA	
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12	67665368	RVVOSOSBFSYZDM-UHFFFAOYSA-N	410.883	2.602	70	50	HFIA	in-vitro
CC(C)[C@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C	217875433	JVYKACNAMBILMM-XLIONFOSSA-N	419.485	2.527	70	50	HFIA	biogenic
COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1cc2c(cc1O)OCO2	218010970	POHKJBBCWUEXJW-ZDUSSCGKSA-N	418.398	2.758	70	50	HFIA	biogenic
Cn1c(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)nc2ccccc21	217815235	MZWGBGDFTNYGOQ-UHFFFAOYSA-N	409.442	2.718	70	50	HFIA	biogenic
Cn1cnc2cc(NC(=O)C[C@@H]3NC(=O)N(Cc4ccccc4Cl)C3=O)ccc21	218253236	WVQHKOYCORAUOS-INIZCTEOSA-N	411.849	2.676	70	50	HFIA	
COc1ccc(N2C(=O)N[C@@H](CCC(=O)NCCc3c[nH]c4ccccc34)C2=O)cc1	217945255	NREVKUIIHIEKKD-FQEVSTJZSA-N	420.469	2.740	70	50	HFIA	biogenic
COCc1nnc(NC(=O)c2cnn(-c3ccc(OC)cc3)c2-n2cccc2)s1	218250170	VDGKVHOEUALXIS-UHFFFAOYSA-N	410.459	2.922	70	50	HFIA	
C[C@H](C(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccc(C[C@@H]2CCCC2=O)cc1	218246153	JDZDHQJHNYHAKL-KXBFYZLASA-N	414.527	2.666	70	50	HFIA	
O=C1N[C@@H](CC(=O)N2CCCC[C@H]2c2cccnc2)C(=O)N1CCc1ccccc1	218123554	COSGCVWLPJTGJJ-PMACEKPBSA-N	406.486	2.688	70	50	HFIA	biogenic
COc1cc2nc(CSCCNC(=O)c3cccs3)[nH]c(=O)c2cc1OC	218145112	LUSDKPTYJGGYST-UHFFFAOYSA-N	405.501	2.665	70	50	HFIA	
COc1cn(CC(=O)NCCn2ccc3ccc(Br)cc32)c(C)cc1=O	218195576	OYOWLWJLUJJPJW-UHFFFAOYSA-N	418.291	2.699	70	50	HFIA	
CC(C)[Si](OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)C(C)C	170158197	BHZPNBNSRVSTBW-UHFFFAOYSA-N	412.402	2.981	70	50	HFIA	
COC(=O)CC1CCN(C(=O)[C@@H](Cc2ccccc2)Nc2nc(C)cc(C)n2)CC1	218285535	KHXGDOZTFRYFNM-HXUWFJFHSA-N	410.518	2.918	70	50	HFIA	
CC(C)[C@H](NC(=O)CCCN1C(=O)c2cccnc2C1=O)c1nc2ccccc2n1C	218220309	RAWONVRBIUXRCN-IBGZPJMESA-N	419.485	2.858	70	50	HFIA	
O=C([C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217536829	REXKTIJMPTYVAG-XHSDSOJGSA-N	411.889	2.501	70	50	HFIA	
O=S(=O)(Oc1ncc(C(F)(F)F)cc1I)C(F)(F)F	100002219	AIZAOBDXVQHJDQ-UHFFFAOYSA-N	421.056	2.933	70	50	HFIA	in-vitro
O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(OS(=O)(=O)F)cc2)CC1	1875387836	ZUJZADNNGNMGON-UHFFFAOYSA-N	412.870	2.891	70	50	HFIA	
COCCn1c([C@H](C)NC(=O)[C@H]2CCCN(c3ncccn3)C2)nc2ccccc21	218187840	MONOESRXGAIOCL-IRXDYDNUSA-N	408.506	2.567	70	50	HFIA	
COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCO[C@@H](c4ccccc4)C3)C2=O)cc1	218552483	FSUBVHAIWLBSEJ-VQTJNVASSA-N	423.469	2.500	70	50	HFIA	
CC(C)n1c(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)nc2ccccc21	218244036	ZHPVGZNCEGXHRE-FQEVSTJZSA-N	403.490	2.746	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)NCC1CCOCC1	218521153	FIJWCFNNZWHTLL-XLIONFOSSA-N	420.531	2.595	70	50	HFIA	
COc1cc(NC(=O)C[C@@H]2OC(=O)c3c2ccc(OC)c3OC)ccc1NC(C)=O	218166262	ISHATJUCTCLLBK-INIZCTEOSA-N	414.414	2.911	70	50	HFIA	
O=C(Cc1ccc(S(=O)(=O)F)cc1)NCc1cccc(NC(=O)C2CCC2)c1	1355314631	UZFOZOAMGJFXME-UHFFFAOYSA-N	404.463	2.942	70	50	HFIA	
CSCC[C@@H](CO)NC(=O)c1cnn(-c2ccc(F)cc2F)c1-n1cccc1	218291698	KHPIZFVWYKFEMW-AWEZNQCLSA-N	406.458	2.785	70	50	HFIA	
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC(C)C)[C@@H]21	217737486	HQTLFPGIFZVHQO-OAQYLSRUSA-N	423.469	2.733	70	50	HFIA	biogenic
CSCC[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nc2ccccc2n1C	218211602	QVXCUXAYBWOXSO-KRWDZBQOSA-N	421.526	2.963	70	50	HFIA	
O=C(NCCc1nc(-c2ccccc2)cs1)[C@H](Cc1ccccc1)n1cnnn1	218196056	JKIPNYWMWVROQS-IBGZPJMESA-N	404.499	2.939	70	50	HFIA	
O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCC1CCOCC1	217780339	SSVOJKDTSZDFDZ-JOCHJYFZSA-N	419.481	2.734	70	50	HFIA	biogenic
COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)Nc1cc(C)n(C)n1	218453118	YOTXPNWXLCNQIZ-APWZRJJASA-N	416.503	2.733	70	50	HFIA