smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1	8951527	BXSCJJLPKQAJJD-OAQYLSRUSA-N	437.496	2.391	30	50	IEEA	
COc1cccc([C@@H]2[C@@H](C(=O)N3CCN(c4ccc(C#N)nc4)CC3)CC(=O)N2C2CC2)c1	225746976	XTVFLZQIKQTMKK-LADGPHEKSA-N	445.523	2.363	30	50	IEEA	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(I)c2)C(=O)NC1=S	1153203	YLRHWNPUCONOCO-JXMROGBWSA-N	428.251	2.113	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC	4765706	GSYGUCCAFNGZAZ-CFSSXQINSA-N	443.496	2.498	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1	4787787	XYVVKMQJERFTOD-LLSQANQASA-N	429.469	2.195	30	50	IEEA	
C=CCN1C(=O)/C(=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)c2ccccc21	1830761	LPQVXPNBGTUMPI-HNENSFHCSA-N	444.472	2.194	30	50	IEEA	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1cccc(-n2cnc(N(C)C)n2)c1	170601491	RABZEHGQBOXHOV-UHFFFAOYSA-N	429.488	2.436	30	50	IEEA	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](NC(=O)c2c[nH]nc2-c2ccc3c(c2)OCO3)C1	757602126	BKCVNUBMPPUNJR-ZFWWWQNUSA-N	425.445	2.294	30	50	IEEA	
CC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)[C@]1(NC(=O)CN1CCCC1=O)C(F)(F)F	2876057	ZUZKIDGYZXADGQ-FQEVSTJZSA-N	437.418	2.244	30	50	IEEA	
COc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)cc1	34379140	SNVRDSXVERPRIT-MSXFZWOLSA-N	436.447	2.076	30	50	IEEA	
COC(=O)c1cccc(OS(=O)(=O)/N=C(\O)OC[C@H]2CCCN3CCCC[C@H]23)c1	36037612	LOQLKVSOVPIECY-NVXWUHKLSA-N	426.491	2.292	30	50	IEEA	
C=CC(C)(C)[C@@]12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)N[C@@]31N(OC)c1ccccc12	31164016	JTJJJLSLKZFEPJ-MHTWHAOXSA-N	433.468	2.350	30	50	IEEA	biogenic,in-vitro
COC(=O)c1ccccc1OS(=O)(=O)/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12	20598102	JMRBPNZWIRCEAP-ZBFHGGJFSA-N	426.491	2.292	30	50	IEEA	
C=CCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1N1CCC[C@H](C)C1	240886255	IOHAPPAAKQRQFQ-KRWDZBQOSA-N	431.562	2.388	30	50	IEEA	
CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1	9926619	JVUPSTHGAKXGNG-GOSISDBHSA-N	426.469	2.057	30	50	IEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCO[C@@H]2CCCCO2)cc1	147685312	AWIUPDGEVFBSGD-HXUWFJFHSA-N	432.535	2.293	30	50	IEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](F)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	257356924	LCPNGLRHGATCBG-IPKNCNMQSA-N	438.467	2.024	30	50	IEEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)C1=O	12183657	HMICXRUHZQLVFY-HSZRJFAPSA-N	440.500	2.110	30	50	IEEA	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)[C@H]1CCCO1	245324906	CFVLYUWEGWPWNV-JGZGPCNXSA-N	434.461	2.486	30	50	IEEA	
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1	253953098	XSFJVAJPIHIPKU-UZDQSNPGSA-N	434.504	2.275	30	50	IEEA	
CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1	9926618	JVUPSTHGAKXGNG-SFHVURJKSA-N	426.469	2.057	30	50	IEEA	
COc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCOc2ccccc2)c1	170624428	MUILLYYFLFGREZ-BUVRLJJBSA-N	448.483	2.347	30	50	IEEA	
O=C(C#Cc1ccccc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1	12150103	PJAQJMOGQYOVDZ-QFIPXVFZSA-N	428.536	2.411	30	50	IEEA	
COc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1	16115566	QYPAWDJYSSILLL-XYHOIZSOSA-N	427.438	2.311	30	50	IEEA	
CSCCC/N=C(/NC[C@H](C)N1CCOCC1)[C@H](C#N)C(=O)Nc1ccccc1F	225504921	RCHKJAXFBVJVTC-IRXDYDNUSA-N	435.569	2.366	30	50	IEEA	
N/C(=N\N=C\c1ccc([N+](=O)[O-])cc1)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	6974919	PMBSXYGZNLOCFS-IXJMWADBSA-N	442.413	2.217	30	50	IEEA	
N#Cc1cc(S(=O)(=O)NCC(F)(F)F)ccc1N1CCN(Cc2cscn2)CC1	2325741035	XHJRCDVDFVRJHC-UHFFFAOYSA-N	445.492	2.178	30	50	IEEA	
C[C@H](Oc1ccccc1C#N)C(=O)NC1CC(NC(=O)[C@@H](C)Oc2ccccc2C#N)C1	2325706952	UARZZERWXGNDGJ-BANKROOTSA-N	432.480	2.428	30	50	IEEA	
C=CCN1C[C@@H](C(=O)NCc2nc(-c3ccccc3NS(=O)(=O)CC)oc2C)CC1=O	12246683	XZHOFELFODTRCS-HNNXBMFYSA-N	446.529	2.062	30	50	IEEA	
C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12CC=C	136448559	XBKKBTPYPCCCKA-JZZBYWGLSA-N	448.512	2.357	30	50	IEEA	biogenic
Cc1ccnc(N2CCC([S@](C)(=O)=NS(=O)(=O)c3ccsc3C#N)CC2)n1	2332239059	UUZCFODRLQOTGO-SANMLTNESA-N	425.561	2.174	30	50	IEEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cc(Br)c(O)c(OC)c1	17101883	NXSISCUBSDSTEL-FLBPPNCPSA-N	438.274	2.419	30	50	IEEA	
O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(I)cc1	8834394	KKGMYVZYWAKQTE-UHFFFAOYSA-N	429.191	2.208	30	50	IEEA	
COC(=O)c1ccccc1OS(=O)(=O)/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12	12417878	JMRBPNZWIRCEAP-GOEBONIOSA-N	426.491	2.292	30	50	IEEA	
N=C(N/N=C/c1ccccc1[N+](=O)[O-])S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	100501176	YLKMXWHHMNGWCG-SBUZPKSBSA-N	441.425	2.217	30	50	IEEA	
Cc1ccc(Cn2c(N/N=C/c3cccc([N+](=O)[O-])c3)nc3c2c(=O)[nH]c(=O)n3C)cc1	5356561	LMJFYFFESMORBS-SSDVNMTOSA-N	433.428	2.134	30	50	IEEA	
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1)c1ccc(O)cc1	5360290	ZHPQBWDFHYFCMV-MYYYXRDXSA-N	432.484	2.332	30	50	IEEA	
OCC[C@@H]1O[C@]12[C@]1(CCCO1)[C@@]1(CCCO1)[C@]1(CCCO1)[C@@]1(CCCO1)[C@]21CCCO1	101143222	UAGXVAUAGVNGFH-LWEXMRFPSA-N	436.545	2.266	30	50	IEEA	
CC(=O)Nc1cccc(NC(O)=C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)c1	334158661	ZUCBNYLURPURDD-GOSISDBHSA-N	430.486	2.290	30	50	IEEA	
COc1c2c(cc3c1[C@H](C(=O)Nc1c(C)cccc1C)[N@+](C)(CC(N)=O)CC3)OCO2	247662619	UGMRBKGFAYAQRO-IBVKSMDESA-O	426.493	2.209	30	50	IEEA	biogenic
C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)c1ccc(O)cc1	16677695	YKFMSBAVIWNARE-CNPYVQQSSA-N	426.454	2.404	30	50	IEEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O	253387515	BJUZHLVXPFXLHR-VWAVFUSHSA-N	432.230	2.450	30	50	IEEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1	12363672	XFJQJRDOGGASIG-UHFFFAOYSA-N	443.617	2.217	30	50	IEEA	
CSCCC/N=C(/NC[C@@H](C)N1CCOCC1)[C@@H](C#N)C(=O)Nc1ccccc1F	225505019	RCHKJAXFBVJVTC-IAGOWNOFSA-N	435.569	2.366	30	50	IEEA	
C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	170596485	OASLXNHZWNKAPN-QGZVFWFLSA-N	438.553	2.345	30	50	IEEA	
COC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(OCC#N)cc1Br	13914600	BOQNJVYOHFZZDD-AWEZNQCLSA-N	426.292	2.326	30	50	IEEA	
CS(=O)(=O)CC[C@H](NC=C1C(=O)Oc2ccccc2C1=O)c1nc(-c2ccco2)no1	2084185361	FGICUDPRIVLLPW-AWEZNQCLSA-N	443.437	2.081	30	50	IEEA	
COc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3cccc(Br)c32)cc1OC	13331958	YRIPHBPEAPSUAT-UHFFFAOYSA-N	440.275	2.101	30	50	IEEA	
Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2ccc(Br)cc2)cc1	6812471	BFSKVDPKCJULNW-UHFFFAOYSA-N	440.319	2.242	30	50	IEEA	
CS(=O)(=O)c1ccc(S(=O)(=O)N(CCC#N)CC(F)(F)F)c(Br)c1	225401083	ARNWEBPKCPSXHO-UHFFFAOYSA-N	449.270	2.319	30	50	IEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CC#N)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	253502313	YTBSWTZLBNCNMW-SYDFROQSSA-N	442.556	2.294	30	50	IEEA	
CC(C)(O)C#Cc1ccc(CN2CCCN(S(=O)(=O)N3CCCCC3)CC2)s1	952980961	BFCHNVLOGPQUNG-UHFFFAOYSA-N	425.620	2.109	30	50	IEEA	
C/C(Cl)=C\Cn1c(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	9350964	XTGAXYHCCSTMOW-XRWVUWAWSA-N	445.867	2.321	30	50	IEEA	
C=C(C)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)[C@H](C)[C@@H](C)S(C)(=O)=O	460944768	SLBDLGWYSBXPFA-HUUCEWRRSA-N	444.561	2.026	30	50	IEEA	
COc1ccc(N2C(=O)C[C@@H](S/C(N)=N/N=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1	6645291	HFJNLHHTWHNPDV-BTZNOAQDSA-N	427.442	2.317	30	50	IEEA	
Cc1ccc(S(=O)(=O)N/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1	32634425	RFYOLCSIDWNRAA-UCQKPKSFSA-N	440.525	2.121	30	50	IEEA	
Cc1cc(F)ccc1-n1cc(O)c(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)n1	489241274	QLYSMWVMGNNHCD-SFHVURJKSA-N	433.443	2.428	30	50	IEEA	
N#C[C@@H](C(=O)NCc1cccc(F)c1)/C(=N/C[C@H]1CCOC1)NCCCOCC1CC1	225504387	PWLZVJZPFCLFCZ-TZIWHRDSSA-N	430.524	2.423	30	50	IEEA	
C#CCCC1(CCC(=O)N2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)N=N1	2325894754	MMOVMFKXXBZBBX-UHFFFAOYSA-N	425.514	2.423	30	50	IEEA	
Cc1[nH][n+]([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\[S+]=C(O)N=C1Nc1ccc(F)cc1	334159130	AVTVXVCRPPWKBQ-MBBOSUJBSA-P	436.534	2.011	30	50	IEEA	
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](/N=C/N3CCCCCC3)[C@@H]2SC1(C)C	11616333	NPGNOVNWUSPMDP-GQROHVCXSA-N	439.578	2.412	30	50	IEEA	
N#Cc1cccn(Cc2nc(C3CC3)no2)/c1=N\C[C@@H]1CCN(Cc2nc(C3CC3)no2)C1	1875390904	YGPUTQDCRRDCJT-TXKIEDGSSA-N	446.515	2.352	30	50	IEEA	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)c(OC)c1	9008701	TYUYPROSGQSZNL-SFHVURJKSA-N	428.397	2.183	30	50	IEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CC#N)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253502304	YTBSWTZLBNCNMW-IUZOZJAFSA-N	442.556	2.294	30	50	IEEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1O	100561827	OCICAXZUBLGCBB-VBYGYHDTSA-N	438.221	2.146	30	50	IEEA	
COc1ccc(/C=C/C(=O)C(=O)N2C[C@@H]3OCCN(Cc4ccccc4)[C@H]3C2)cc1OC	170614673	NEELBILQZMAYCY-IEMWHGRGSA-N	436.508	2.398	30	50	IEEA	
COc1cc2c(cc1OC)C(N[C@@H]1CNC[C@@H]1C(C)(C)O)=N/C(=C1/C=C(F)C=CC1=O)N2	208951131	IXTQNANZDPZION-JGULZZSSSA-N	442.491	2.028	30	50	IEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H]2COc3ccc(F)cc32)c1	1875350411	LVMXDZMORPHQGM-AWEZNQCLSA-N	425.235	2.441	30	50	IEEA	
C/C(Cl)=C\Cn1c(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)nc2c1c(=O)[nH]c(=O)n2C	33957259	TZEGAVLAMDXFQT-CUAKFYQUSA-N	433.812	2.178	30	50	IEEA	
CC(=O)O[C@@H]1CC[C@]2(C=O)[C@@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@H]3CC[C@@]2(O)C1	254316578	JLZAERUVCODZQO-XULSRKSJSA-N	446.540	2.469	30	50	IEEA	
COc1ccc(OC)c([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1	869116	STGFOUNZYYYNOY-QGZVFWFLSA-N	431.448	2.266	30	50	IEEA	biogenic
CC(C)(C)OC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	100012293	FWRRURPRGINXSY-HNNXBMFYSA-N	434.445	2.011	30	50	IEEA	in-vitro
Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(OCC(=O)O)cc3)NC2=O)cc1	13943389	MSGXYKIYPGJHAR-ZTBJCTOSSA-N	440.481	2.409	30	50	IEEA	
COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)N1CCCC1	1421109	DCVHUTWNKOCLHA-UHFFFAOYSA-N	429.454	2.332	30	50	IEEA	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	19884176	XFJHKLPNIPHZGW-HXUWFJFHSA-N	442.468	2.207	30	50	IEEA	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)c2c[nH]nc2-c2ccc3c(c2)OCO3)C1	757602123	BKCVNUBMPPUNJR-DZGCQCFKSA-N	425.445	2.294	30	50	IEEA	
Cn1cc(CN2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1C#N	299784761	QFJVNWFIBKVNSL-QFIPXVFZSA-N	426.492	2.307	30	50	IEEA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	71769883	KYVZRGYRHWSJFB-FQCSDFOPSA-N	434.504	2.467	30	50	IEEA	
CN(C)C(=O)N1CCC(/C(O)=N/CCCNc2ncnc3ccc([N+](=O)[O-])cc23)CC1	328592146	AQEBABIAJPPVHN-UHFFFAOYSA-N	429.481	2.690	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1	4763916	DMQUVFSCTFXRJK-LLSQANQASA-N	429.469	2.195	30	50	IEEA	
COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)cc1	8846464	RERYRAGTLYWYFY-IBGZPJMESA-N	425.393	2.426	30	50	IEEA	
Cn1c(=O)c2c(nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n2CCc2ccccc2)n(C)c1=O	25540156	PSFYVTGDPMBSLG-OEAKJJBVSA-N	447.455	2.031	30	50	IEEA	
CS(=O)(=O)CC[C@H](NC=C1C(=O)Oc2ccccc2C1=O)c1nc(C2CCCC2)no1	2084185359	BUGQEEXWBDNUQR-INIZCTEOSA-N	445.497	2.478	30	50	IEEA	
CCn1nc(C)c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c1C	796962011	CGMXNDRYIZILKH-UHFFFAOYSA-N	425.308	2.202	30	50	IEEA	
N=C(N)N/N=C1\C(=O)N(C2CCCCCCC2)C(=O)[C@@H]1C(=O)NC1CCCCCCC1	101920940	SAGABTFLQRFBNN-NGOJKJPPSA-N	432.569	2.152	30	50	IEEA	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c1	8860059	SZHVXHXIIDJPND-OAQYLSRUSA-N	437.496	2.391	30	50	IEEA	
N#CC1(CS(=O)(=O)N2CC[C@@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)CC1	952895016	WWODDFAIMMWFCX-MRXNPFEDSA-N	427.408	2.271	30	50	IEEA	
Cn1c(=O)c2c(nc(N/N=C\c3cccc(O)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O	33399733	XSSOPFCAARFRDY-KSEXSDGBSA-N	438.875	2.287	30	50	IEEA	
Cc1cc(NS(=O)(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)no2)n2ncc(C#N)c2n1	2325868960	SCXISSOXBFTGCR-UHFFFAOYSA-N	425.386	2.273	30	50	IEEA	
COc1ccc(/C=C/C(=O)C(=O)N2C[C@H]3OCCN(Cc4ccccc4)[C@@H]3C2)cc1OC	170614670	NEELBILQZMAYCY-GRUNZMOZSA-N	436.508	2.398	30	50	IEEA	
Clc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(Cl)c1	8856904	KDDHKLOQMSRJHP-CIAFOILYSA-N	438.319	2.298	30	50	IEEA	
COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(C(=N)N)C1	13579788	MRNGXYMKYHNMLV-PKTZIBPZSA-N	446.551	2.282	30	50	IEEA	in-vivo
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCNC(=O)OC(C)(C)C)cc1	96503376	NWLAEQSWDZYPBV-UHFFFAOYSA-N	447.550	2.275	30	50	IEEA	
N#CC1(CCCOC(=O)[C@H]2C[C@H](O)CN2C(=O)c2ccc3c(c2)CCC3)CCOCC1	800158967	VKXFFXWERPRXHF-LEWJYISDSA-N	426.513	2.394	30	50	IEEA	
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)/N=C(\O)NC3CCCCC3)cc2)cn1	537795	ZJJXGWJIGJFDTL-UHFFFAOYSA-N	445.545	2.283	30	50	IEEA	biogenic,fda
C=CCn1c(SCC(=O)NCCN2CCOCC2)nc2sc3c(c2c1=O)CCCC3	19901683	IEDIBDKVXJMJAF-UHFFFAOYSA-N	448.614	2.063	30	50	IEEA	
N#Cc1ccc(CN2CCC(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1	888089918	PJTJCSKSEOTNPR-JOCHJYFZSA-N	445.523	2.170	30	50	IEEA	
C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@H]1C(OC)(OC)C(=O)C(OC)=C[C@]12CC=C	254081030	XBKKBTPYPCCCKA-MCEIDBOGSA-N	448.512	2.357	30	50	IEEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@H]3CCCO3)C(=O)[C@@]12C	253409426	LUQKZWLXWNRWMZ-NZGBIPBJSA-N	427.453	2.337	30	50	IEEA	biogenic
COc1cccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1OC	18249723	DRWPXSOHPPXNTA-INIZCTEOSA-N	431.448	2.266	30	50	IEEA	
N#Cc1ccc(NC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)CC2)nc1	225617514	NHCKLUKZPSLWGU-KRWDZBQOSA-N	445.570	2.271	30	50	IEEA	
CCOC(=O)c1sc(N/N=C2/C(=O)N(c3ccccc3)N=C2N)c(C(=O)OCC)c1C	100295864	QATCFYALLKUORE-HYARGMPZSA-N	443.485	2.497	30	50	IEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCO[C@H]2CCCCO2)cc1	147685521	AWIUPDGEVFBSGD-FQEVSTJZSA-N	432.535	2.293	30	50	IEEA	
CC(C)=C1Oc2c(ccc(O)c2CN2CCCN(S(=O)(=O)N3CCCCC3)CC2)C1=O	218485233	OPGPXFANEAZFTF-UHFFFAOYSA-N	449.573	2.500	30	50	IEEA	
C[C@H](OC(=O)CNS(=O)(=O)c1cccs1)C(=O)Nc1sc2c(c1C#N)CCC2	915392268	LTLFIWQZXKLRDG-JTQLQIEISA-N	439.540	2.019	30	50	IEEA	
CC(=O)Nc1ccc([C@@H](O)/C(=N\NC(N)=S)c2nc3ccc(Cl)cc3nc2O)cc1	5398664	VJVZKOODAXASNT-WZJLVRHISA-N	444.904	2.218	30	50	IEEA	
N#C[C@@]1(CO)CC12CCN(C(=O)CCc1ccccc1-n1cc(-c3cncnc3)nn1)CC2	1875353215	MWRDSEOLIBLSQI-XMMPIXPASA-N	443.511	2.172	30	50	IEEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCC(C)(C)N1CCOCC1)C2	23354220	RIGZJILWSBNECL-LJQANCHMSA-N	429.609	2.253	30	50	IEEA	
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1	2316604	NGBOWIYJWNQSJI-UHFFFAOYSA-N	446.341	2.082	30	50	IEEA	
COc1cccc([C@H]2[C@@H](C(=O)N3CCN(c4ccc(C#N)nc4)CC3)CC(=O)N2C2CC2)c1	225747001	XTVFLZQIKQTMKK-UPVQGACJSA-N	445.523	2.363	30	50	IEEA	
Clc1ccccc1/C=C/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	1952505	VQNDYQDYUOUASP-OIXAEXDXSA-N	429.912	2.309	30	50	IEEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])cc(Br)c1O	239025309	BJUZHLVXPFXLHR-OOAGNDBOSA-N	432.230	2.450	30	50	IEEA	
C=CC[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@H]1[C@H]1C(/C=C/C)=C[C@@]2(OC)C(=O)C1(OC)OC	257457745	JSAXPXNTZVWWDV-RUYBJGLUSA-N	448.512	2.357	30	50	IEEA	biogenic,in-vitro
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OC(=O)c1ccccc1	6603492	SOZDYVYYARDEMD-BTZNOAQDSA-N	427.438	2.311	30	50	IEEA	
N#C[C@H](C(=O)NCc1cccc(F)c1)/C(=N/C[C@H]1CCOC1)NCCCOCC1CC1	225504421	PWLZVJZPFCLFCZ-CTNGQTDRSA-N	430.524	2.423	30	50	IEEA	
CC(=O)O[C@H]1CC[C@]2(C=O)[C@@H]3CC[C@@]4(C)C[C@H](C5=CC(=O)OC5)C[C@]4(O)[C@H]3CC[C@@]2(O)C1	253507450	ZHKLYQHCORJNSY-JMYMQZGJSA-N	446.540	2.469	30	50	IEEA	biogenic
O=C(Nc1cccc(C#Cc2ccccn2)c1)C(=O)N1CCC[C@H](n2cc([N+](=O)[O-])cn2)C1	1875262329	XGXFDHUPLCKDGH-FQEVSTJZSA-N	444.451	2.388	30	50	IEEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cc(Br)c(O)c(OC)c1	17101885	NXSISCUBSDSTEL-FFIJEWMLSA-N	438.274	2.419	30	50	IEEA	
CCn1cnc2c(Nc3cccc(C#N)c3)nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc21	170621899	AVILMPYBZIPLEV-SFHVURJKSA-N	446.515	2.289	30	50	IEEA	
COc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)O)S3)c2)cc1	16115743	HUXHLSUTNDIVAF-XYHOIZSOSA-N	427.438	2.311	30	50	IEEA	
C#CCCC1(CCC(=O)NCCc2ccc(OCCN3CCN(C(C)=O)CC3)cc2)N=N1	2325894791	PZOHHBFZYKXFMC-UHFFFAOYSA-N	439.560	2.244	30	50	IEEA	
N#Cc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)Nc3nncs3)c1)OCO2	12428866	KSXKWOKBPUCPKW-UHFFFAOYSA-N	429.439	2.192	30	50	IEEA	
C#CC(=O)N(c1ccc(OC)cc1OC)[C@@H](C(=O)NCC(=O)OCC)c1cccs1	203744944	AHOOZADJPNUFOQ-HXUWFJFHSA-N	430.482	2.152	30	50	IEEA	in-vitro
CN1CCN(Cc2nc3cc(N/C=C4/C(=O)Oc5ccccc5C4=O)ccc3n2C)CC1	823792216	RJTJUGBXBVAVFD-NBVRZTHBSA-N	431.496	2.418	30	50	IEEA	
C=C(C)Cn1c(Cc2ccc(Cl)cc2)nnc1N1CCN(CC(=O)NC2CC2)CC1	253392475	APESYXRQWQENCI-UHFFFAOYSA-N	428.968	2.499	30	50	IEEA	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O	12342662	JFMLQBDUDINAQX-KPKJPENVSA-N	443.218	2.424	30	50	IEEA	
CNC(=O)c1cc(O[C@@H]2CCCN(C(=O)CC/N=C(O)/C=C/c3ccco3)C2)ccn1	328591829	QFDKNYUZKABCCS-IPLHWJFFSA-N	426.473	2.464	30	50	IEEA	
COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CC[C@H](O)[C@@]2(C)C[C@H]1OC(C)=O	3935700	XLJORQYAOTYVQS-OGCOKEDGSA-N	430.453	2.328	30	50	IEEA	in-vitro
C=CCC1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12CC=C	33913387	XBKKBTPYPCCCKA-KSCDAYEDSA-N	448.512	2.357	30	50	IEEA	biogenic,in-vitro
COc1cc(C#N)c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC	12418154	OICOGXSYTNAELX-UHFFFAOYSA-N	425.445	2.244	30	50	IEEA	
C#CCCC1(CCC(=O)N(CCOC)C[C@@H](O)COc2ccc3c(c2)CCC(=O)N3)N=N1	2325899549	JVUOXMOWJOVPAR-GOSISDBHSA-N	442.516	2.142	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1c(F)cccc1F)C2	14539090	YCAKHDLDTFSYPH-INIZCTEOSA-N	429.515	2.382	30	50	IEEA	
C#CCN(Cc1ccc(OC)c(OC[C@@H](O)CN2CCN(C)CC2)c1)C1CCCCC1	23374186	BOJYCWCYIRSIOX-QHCPKHFHSA-N	429.605	2.450	30	50	IEEA	
Nc1n(CCN2CCOCC2)c2ccccc2[n+]1CC(=O)c1ccc(Br)cc1	25693396	YHQAMDJWKKUYNE-UHFFFAOYSA-O	444.353	2.489	30	50	IEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCC(=O)O)C(=O)[C@]12C	253410276	NDECAKZQMZKBRI-UUFSLDAJSA-N	443.452	2.413	30	50	IEEA	biogenic
N=C(O)[C@H](CO)/N=C(/O)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12	328591978	JYVAFBDFMLDEOV-INIZCTEOSA-N	448.432	2.081	30	50	IEEA	
Oc1c(I)cc(I)cc1/C=N\n1cnnc1	14137582	UVVONDVEIXSCOF-BNNQUZSASA-N	439.982	2.075	30	50	IEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc(C)no3)C(=O)[C@@]12C	253410741	NRQSVNNCRWPPDT-OZOJFGJPSA-N	439.424	2.050	30	50	IEEA	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(F)cc2)cc1	22924295	YLYYQQCGIICFQJ-OAQYLSRUSA-N	439.487	2.318	30	50	IEEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O	253387516	BJUZHLVXPFXLHR-YQPHBCJOSA-N	432.230	2.450	30	50	IEEA	
COC(=O)c1cccc(OS(=O)(=O)/N=C(\O)OC[C@@H]2CCCN3CCCC[C@@H]23)c1	15319809	LOQLKVSOVPIECY-RDJZCZTQSA-N	426.491	2.292	30	50	IEEA	
COC(=O)c1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	100415975	ODPZLKBUAACTQH-MRXNPFEDSA-N	429.432	2.036	30	50	IEEA	
COc1c2c(cc3c1[C@H](C(=O)Nc1c(C)cccc1C)[N@@+](C)(CC(N)=O)CC3)OCO2	247662618	UGMRBKGFAYAQRO-FQRUVTKNSA-O	426.493	2.209	30	50	IEEA	biogenic
COCCN(C)CCN1C[C@H](/N=C(/O)c2cnn(-c3cccc(Cl)c3)c2C)CC1=O	328591884	JRVFHXNFHACGRO-QGZVFWFLSA-N	433.940	2.318	30	50	IEEA	
CCn1cc(/N=C2\S[C@H](CC(=O)NCC(F)(F)F)C(=O)N2Cc2ccccn2)cn1	1875265374	XAUCFIOWUDGGSD-DWKHHKFKSA-N	440.451	2.498	30	50	IEEA	
N#Cc1cccn(Cc2nc(C3CC3)no2)/c1=N\C[C@H]1CCN(Cc2nc(C3CC3)no2)C1	1875390903	YGPUTQDCRRDCJT-OIKHPULZSA-N	446.515	2.352	30	50	IEEA	
N#C[C@@H](C(=O)NCc1cccc(F)c1)/C(=N/C[C@@H]1CCOC1)NCCCOCC1CC1	225504451	PWLZVJZPFCLFCZ-PZJWPPBQSA-N	430.524	2.423	30	50	IEEA	
CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	22116586	YNDXUCZADRHECN-DGRLEXMWSA-N	434.504	2.419	30	50	IEEA	biogenic
COC(=O)c1ccc(OS(=O)(=O)/N=C(\O)OC[C@@H]2CCCN3CCCC[C@@H]23)cc1	15319812	KDFAYNUSUDUCCW-RDJZCZTQSA-N	426.491	2.292	30	50	IEEA	
O=C1C=CC(S(=O)(=O)O)=C/C1=N\N=C(\NNc1ccccc1C(=O)O)c1ccccc1	38177747	KYUQWEINLPZOTJ-OQKWZONESA-N	440.437	2.015	30	50	IEEA	
Cn1cc(NC(=O)[C@@H]2CCCN2C(=O)NCc2cccc(Br)c2)c(C#N)n1	2325823703	BEADHCZAGDPAAU-INIZCTEOSA-N	431.294	2.367	30	50	IEEA	
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OC(=O)c1cccc(F)c1	16115418	BIXOMOGNXMNKEY-CPHRPENTSA-N	445.428	2.450	30	50	IEEA	
N#Cc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(Br)cc3)CC2)cn1	170618624	BMOAOSCIFGWUQX-UHFFFAOYSA-N	442.317	2.184	30	50	IEEA	
CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1cccc(C#N)c1)C2	1857691368	IEFZYXSHMSJVBD-ZFGGDYGUSA-N	425.529	2.455	30	50	IEEA	
Cc1cccn2c(CC(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)cnc12	1875350587	SWKXXEVOMKKKOS-UHFFFAOYSA-N	433.287	2.325	30	50	IEEA	
C=CCn1c(CSc2nc(N)cc(N)n2)nnc1SCC(=O)NC1CCCCC1	6147831	FKIICHHCTJFZBJ-UHFFFAOYSA-N	434.595	2.252	30	50	IEEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O	2648495	UNEKFNPDVVPULM-UHFFFAOYSA-N	447.513	2.024	30	50	IEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1	6445829	VMNHGYBYMCLAMO-IBGZPJMESA-N	441.440	2.488	30	50	IEEA	
CCCNC(=O)CN1CCC(Nc2ncc(I)c(C)c2C#N)CC1	225538405	QRTOPEWIDDDVMC-UHFFFAOYSA-N	441.317	2.269	30	50	IEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C	254743434	AKUJBENLRBOFTD-HRNPSDPCSA-N	434.504	2.467	30	50	IEEA	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1	8951785	BXSCJJLPKQAJJD-NRFANRHFSA-N	437.496	2.391	30	50	IEEA	
CC(C)CC12CN3CCN(CC(C3)C1=N/N=C1\C3CN4CCN(C3)CC1(CC(C)C)C4)C2	252327552	VGMKHHQIRDHPRP-BCYWNMDCSA-N	440.680	2.370	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(O)c1	4787796	XYVVKMQJERFTOD-WILYLXEWSA-N	429.469	2.195	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(C)cc2)cc1	22809843	ODZWUGMHQMFULF-QFIPXVFZSA-N	435.524	2.487	30	50	IEEA	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)c(OC)c1	6243255	DUWLIVFXTYBKIX-BYHQVZLYSA-N	435.505	2.236	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1F	8951786	ROMZUSJNJWXLKR-HXUWFJFHSA-N	441.459	2.140	30	50	IEEA	
C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCc2ccc3c(c2)OCO3)c1=O	11999859	IIBTVEZEBCZYHW-UHFFFAOYSA-N	445.475	2.471	30	50	IEEA	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)cc2)cc1	15857519	LGDWOCJCCPBIOK-MBTVCVBTSA-N	447.494	2.159	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1c(F)cccc1F)C2	14539089	YCAKHDLDTFSYPH-MRXNPFEDSA-N	429.515	2.382	30	50	IEEA	
COc1ccccc1N1CCN([C@H]2CCCN(C(=O)C3=CC(=O)CC(C)(C)O3)C2)CC1	55153480	DLCGYCKAFGWQDW-SFHVURJKSA-N	427.545	2.460	30	50	IEEA	
COc1ccc(/C=N\c2ccccc2/N=C(\C#N)c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	5351033	UXUSDIMBRIERSJ-RLVZGLCFSA-N	441.451	2.364	30	50	IEEA	
COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	20028858	WSZNBFUYUJICLM-QFIPXVFZSA-N	440.496	2.447	30	50	IEEA	
COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O	95201981	LBGPMELXIHTQET-IBGZPJMESA-N	443.456	2.136	30	50	IEEA	
C#CCCC1(CCC(=O)N2CCC[C@H](N3CCN(C(=O)OC(C)(C)C)CC3=O)C2)N=N1	2325894664	GZSQJLIIZCEYPK-KRWDZBQOSA-N	431.537	2.412	30	50	IEEA	
N#CC1(CCCOC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2ccc3c(c2)CCC3)CCOCC1	800158972	VKXFFXWERPRXHF-RTWAWAEBSA-N	426.513	2.394	30	50	IEEA	
C=CCn1c(SCC(=O)NCCCN2CCOCC2)nc2sc3c(c2c1=O)CCC3	19810928	QBMQSQZMAKXSGQ-UHFFFAOYSA-N	448.614	2.063	30	50	IEEA	
N#Cc1c(CCCNC(=O)[C@H]2CC=CC[C@@H]2C(=O)NC2CC2)nn(-c2ccccc2)c1N	253430856	GCKZJDUKFUGFHF-OALUTQOASA-N	432.528	2.236	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1C	17179823	MAOCKPJMWIKIDB-OAQYLSRUSA-N	437.496	2.309	30	50	IEEA	
C=CCn1c(SCC(=O)NCCCN2CCOCC2)nc2sc(C)c(C)c2c1=O	19708395	CYDKKKHQESPLFG-UHFFFAOYSA-N	436.603	2.191	30	50	IEEA	
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1	253502291	YNDXUCZADRHECN-XPXAUWAFSA-N	434.504	2.419	30	50	IEEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc([N+](=O)[O-])cc1	18068002	ZIJVXICOKDKWDP-QFEZKATASA-N	447.455	2.410	30	50	IEEA	
C=CCN1C[C@H](C(=O)N2CCC(Cc3ccc(OC)cc3)(C(=O)OCC)CC2)CC1=O	11839750	JUMILDKOTLPYHJ-LJQANCHMSA-N	428.529	2.444	30	50	IEEA	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(OC)c(OC)c1	239046893	FYTVLKXIRDHQFJ-SRYPRDQNSA-N	432.469	2.202	30	50	IEEA	
CCOc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)ccc1O	5356619	RUVRSCCTPVWGLO-WYMPLXKRSA-N	448.483	2.330	30	50	IEEA	
COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@H](C(N)=O)[C@H]1c1cccc(Cl)c1Cl	252441497	YVKGSHONDCACAF-MQJTVSLUSA-N	434.279	2.341	30	50	IEEA	
N#Cc1ccc(S(=O)(=O)N=S2(=O)C[C@H]3C[C@@H](CN(C(=O)C4CC5(CC5)C4)C3)C2)cc1	2332238451	ZJBAGWGJOQILIJ-IRXDYDNUSA-N	447.582	2.383	30	50	IEEA	
C#CCCN(CC(=O)N1CCN(C(=O)CN(CCC#C)C2CCCC2)CC1)C1CCCC1	2325709336	SAKXFJQRSGQXKT-UHFFFAOYSA-N	440.632	2.193	30	50	IEEA	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)NC[C@H](O)COc2ccccc2)c1	916694845	VWLDVMNVLQZKEK-OVJLLXBISA-N	446.529	2.061	30	50	IEEA	
Cc1ccnc(N2CCC([S@@](C)(=O)=NS(=O)(=O)c3ccsc3C#N)CC2)n1	2332239058	UUZCFODRLQOTGO-AREMUKBSSA-N	425.561	2.174	30	50	IEEA	
OCCC#Cc1ccc(CN2CC[C@@H](N3CCN(CCc4ccccc4)CC3)[C@H](O)C2)cc1	19739936	CDNXBTUIJQPCAN-VSGBNLITSA-N	447.623	2.216	30	50	IEEA	
Cc1c(C(=O)N(C)C)sc(NC(=O)c2nn(C)cc2I)c1C#N	2777924	AEGLQUNGCDXVTL-UHFFFAOYSA-N	443.270	2.220	30	50	IEEA	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1	905880	CLOCOXWERSSZQD-HXUWFJFHSA-N	442.468	2.207	30	50	IEEA	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)s1	8859479	IUOQHBGDSZVISV-GOSISDBHSA-N	442.541	2.456	30	50	IEEA	
CN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	95531859	HDOWSSNVHWCLKJ-KRWDZBQOSA-N	441.465	2.474	30	50	IEEA	
O=C1CCC2=CNN3C2=C1C(NC(=O)c1ccccc1)=N[B-]3(c1ccccc1)c1ccccc1	408674540	MVKGUOBAEWDYGF-UHFFFAOYSA-N	445.311	2.406	30	50	IEEA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C	257356902	KYVZRGYRHWSJFB-QIXNLQQVSA-N	434.504	2.467	30	50	IEEA	
Cc1ccc(Cn2c(N/N=C/c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	5356557	QFCXOVRKRQXFQD-SSDVNMTOSA-N	433.428	2.134	30	50	IEEA	
Cc1c(N2C(=O)CS/C2=N\N=C2/C(=O)Nc3ccccc32)c(=O)n(-c2ccccc2)n1C	6142324	VYLWNDBRMGSTBG-LVWGJNHUSA-N	446.492	2.277	30	50	IEEA	
CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1O	39943858	VLXQVCBCVOWXIY-CFRMEGHHSA-N	448.483	2.032	30	50	IEEA	
CC#CC(=O)N1CCc2c(sc(S(=O)(=O)N(CCC)CC3CC3)c2C(=O)OC)C1	14981850	LEKSYNYQNRMUCW-UHFFFAOYSA-N	438.571	2.253	30	50	IEEA	
CC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	253697093	AKUJBENLRBOFTD-LVVQKLKRSA-N	434.504	2.467	30	50	IEEA	
COc1cccc2c1O[C@@H](C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)C2	1875350274	HIWRGKUZSQMSGF-OAHLLOKOSA-N	437.271	2.138	30	50	IEEA	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1	71788026	UZVYXLRCVBQZNV-HNNXBMFYSA-N	434.445	2.011	30	50	IEEA	in-vitro
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@@]2(O)C1	169682283	ZHKLYQHCORJNSY-SWGLQFOASA-N	446.540	2.469	30	50	IEEA	biogenic
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)[C@H]1CCCO1	245328684	WJGSJRXISYOYFK-BSYAPOIXSA-N	445.360	2.230	30	50	IEEA	
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@@H]2SC1(C)C	3874699	NPGNOVNWUSPMDP-XMQRKNEWSA-N	439.578	2.412	30	50	IEEA	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)[C@H]1CCCO1	245327813	RMOXPADIDZBKBE-JGZGPCNXSA-N	434.461	2.486	30	50	IEEA	
C=CCN(Cc1cccc(C#N)c1)C(=O)NC1CN(S(=O)(=O)c2ccc(OC)cc2)C1	253426361	ZNIPXBFGWLAPFB-UHFFFAOYSA-N	440.525	2.338	30	50	IEEA	
CCn1cc(CN2C(=O)[C@@H](CC(=O)NCCCN(C)C)S/C2=N/c2ccccc2)cn1	1875255243	NUTPBORGTALLGN-FOFUNRBPSA-N	442.589	2.493	30	50	IEEA	
CC(C)=NOc1nc(N/C(O)=N/S(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1	988746	XCZKQGINBGGZBC-UHFFFAOYSA-N	427.874	2.080	30	50	IEEA	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1	19884046	CLOCOXWERSSZQD-FQEVSTJZSA-N	442.468	2.207	30	50	IEEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])cc(Br)c1O)[C@@H]1C[C@@H]31	239025308	BJUZHLVXPFXLHR-KPRRGPHJSA-N	432.230	2.450	30	50	IEEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])cc(Br)c1O	239025310	BJUZHLVXPFXLHR-WKKWAXIPSA-N	432.230	2.450	30	50	IEEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	1772492147	DZPROHKVTKFBQP-TYVWYMKSSA-N	448.560	2.244	30	50	IEEA	
N#CC1(Cc2cn(-c3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4)nn2)CCCCC1	1875357100	ZSUIIJDLAHAQJX-IBGZPJMESA-N	432.484	2.045	30	50	IEEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O	253387513	BJUZHLVXPFXLHR-KXXXJPDBSA-N	432.230	2.450	30	50	IEEA	
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1	253953100	XSFJVAJPIHIPKU-VUGKBEEXSA-N	434.504	2.275	30	50	IEEA	
CCn1cc(Br)c2sc(/C(N)=N/C3CCS(=O)(=O)CC3)cc2c1=O	953023152	GZJMPQGOIUURDJ-UHFFFAOYSA-N	432.365	2.128	30	50	IEEA	
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@H](C5=CC(=O)OC5)C[C@]4(O)[C@@H]3CC[C@@]2(O)C1	1857524964	ZHKLYQHCORJNSY-USVNYHNNSA-N	446.540	2.469	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(F)cc2)cc1	22783924	YLYYQQCGIICFQJ-NRFANRHFSA-N	439.487	2.318	30	50	IEEA	
COCCN(C)CCN1C[C@@H](/N=C(/O)c2cnn(-c3cccc(Cl)c3)c2C)CC1=O	328591883	JRVFHXNFHACGRO-KRWDZBQOSA-N	433.940	2.318	30	50	IEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cccc(OC)c1OC)C2	14749244	AGQICXHDPQBDLY-GOSISDBHSA-N	440.544	2.206	30	50	IEEA	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OC	100619228	SQTYMEXLHWQARM-LDADJPATSA-N	425.466	2.161	30	50	IEEA	
Cn1cc(CN2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1C#N	299784745	QFJVNWFIBKVNSL-JOCHJYFZSA-N	426.492	2.307	30	50	IEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](F)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	257356925	LCPNGLRHGATCBG-OUVLLMBBSA-N	438.467	2.024	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	4761895	VDDZWWJCBWYEOA-CFSSXQINSA-N	443.496	2.498	30	50	IEEA	
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@@]4(O)[C@@H]3CC[C@@]2(O)C1	169682281	ZHKLYQHCORJNSY-USSSAQHVSA-N	446.540	2.469	30	50	IEEA	biogenic
CC(=O)OCC(=O)[C@@]1(O)[C@H](F)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	257356926	LCPNGLRHGATCBG-YLHUOLQBSA-N	438.467	2.024	30	50	IEEA	
N#C[C@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)NC12CCN(Cc1ccccc1)CC2	16652400	BBFOMBWDGLUODL-QHCPKHFHSA-N	442.567	2.469	30	50	IEEA	
Cc1cc(C)cc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)c1	100587825	RFZYNRCVJIBQOW-UHFFFAOYSA-N	440.588	2.291	30	50	IEEA	
C=CCN1C[C@@H](C(=O)N2CCC(N3CCc4cc(OC)c(OC)cc4C3)CC2)CC1=O	820474874	RJJRNDNOAABMEC-IBGZPJMESA-N	427.545	2.087	30	50	IEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1	12377887	ZBFNGPJEYVLQCS-SFHVURJKSA-N	427.413	2.098	30	50	IEEA	
C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1	170596495	SCULMBVBRVTHDB-MRXNPFEDSA-N	431.456	2.394	30	50	IEEA	
N#CCOc1cccc(CC(=O)NC2CC(NC(=O)Cc3cccc(OCC#N)c3)C2)c1	2325715861	AXBWRRGVWTZEQE-UHFFFAOYSA-N	432.480	2.040	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCc1ccc(F)cc1)C2	14537472	UCPRZOWSYZXWJW-FQEVSTJZSA-N	425.552	2.285	30	50	IEEA	
N=C(N/N=C/c1ccc([N+](=O)[O-])cc1)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	18142937	PMBSXYGZNLOCFS-VYXQJKENSA-N	442.413	2.427	30	50	IEEA	
Cc1cc(=O)c(O)c(C2(CC(=O)NCCOc3ncccc3C#N)CCSCC2)o1	1776111435	XBOTVCQFYGQFNY-UHFFFAOYSA-N	429.498	2.271	30	50	IEEA	
N#CC1(Cc2cn(-c3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)CCCCC1	1875356758	WOBLTZWZIHLDHO-LJQANCHMSA-N	432.484	2.045	30	50	IEEA	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)O/N=C(\N)c2ccc(Cl)cc2)cc1	12655342	XAAKBJZBJRHORA-MRXNPFEDSA-N	435.889	2.192	30	50	IEEA	
N#Cc1c(Br)cccc1S(=O)(=O)N[C@H]1CCN(Cc2ccccc2)C1=O	225834716	TZIXKCODXSXLAV-INIZCTEOSA-N	434.315	2.400	30	50	IEEA	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1OC	9111025	PIBXMQGHEIJLJX-GOSISDBHSA-N	428.397	2.183	30	50	IEEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](CNS(=O)(=O)c3cccs3)C2)o1	12373550	VPXLYCDQZHKCFN-HNNXBMFYSA-N	436.555	2.294	30	50	IEEA	
CC(=O)N=C1C=CC(=NC(O)=C2C=CC(=[S@](=O)(O)[C@H]3CC[S@@+](=O)(O)C3)C=C2)C=C1	334157967	CRYKXYVHFBLJHI-SFHVURJKSA-O	437.519	2.111	30	50	IEEA	
Cc1cc(=NC(=O)NCc2c(F)cccc2NS(C)(=O)=O)[nH]n1-c1cccc(C#N)c1	2325743760	QLQWPBMLKUCBJV-UHFFFAOYSA-N	442.476	2.307	30	50	IEEA	
CN1CCc2nc(N3CCCN(c4nc5ccc([N+](=O)[O-])cc5[nH]4)CC3)c(C#N)cc2C1	2325873845	WGSKOOFOQDSTIZ-UHFFFAOYSA-N	432.488	2.442	30	50	IEEA	
Cn1cc(CN/C(=N/CCc2ccccn2)[C@H](C#N)S(C)(=O)=O)c(-c2ccccc2)n1	225505508	LAAZDORTJBYBPN-FQEVSTJZSA-N	436.541	2.150	30	50	IEEA	
N#Cc1ccnc(N2CCN(C(=O)Cc3nc4ccccn4c3Br)CC2)c1	2325820579	CXPNVXJDSAQTRX-UHFFFAOYSA-N	425.290	2.255	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)cc1	4763926	DMQUVFSCTFXRJK-WILYLXEWSA-N	429.469	2.195	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCc1cc(F)ccc1F)C2	14751566	UBJBSGVUZSWKAE-SFHVURJKSA-N	429.515	2.382	30	50	IEEA	
N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1	1349457330	RQNFYHDBDLDGHO-UHFFFAOYSA-N	429.502	2.087	30	50	IEEA	
COc1ccc(OC)c([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1	869115	STGFOUNZYYYNOY-KRWDZBQOSA-N	431.448	2.266	30	50	IEEA	biogenic
C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)c1ccc(O)cc1	100571231	YKFMSBAVIWNARE-RSFOSLOZSA-N	426.454	2.404	30	50	IEEA	
O=C(N[C@@H](COCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	43511557	FENPPJIIQWZISH-SFHVURJKSA-N	426.425	2.105	30	50	IEEA	in-vitro
N#Cc1ccc(N2CCC[C@@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)cc1	1875257857	NVLKVOUCJJYLKR-OFNKIYASSA-N	446.507	2.038	30	50	IEEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)o1	12373551	VPXLYCDQZHKCFN-OAHLLOKOSA-N	436.555	2.294	30	50	IEEA	
C=CCOc1ccccc1CN1CCc2nnc([C@H](NS(C)(=O)=O)C(C)C)n2CC1	14965791	DPIDPORRTABEJH-HXUWFJFHSA-N	433.578	2.148	30	50	IEEA	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1Cc1ccc(S(N)(=O)=O)cc1	218487477	URMYFAMXZYLZEE-UHFFFAOYSA-N	426.523	2.170	30	50	IEEA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	257356900	KYVZRGYRHWSJFB-CFHGDVSKSA-N	434.504	2.467	30	50	IEEA	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1)c1ccc(O)cc1	56902991	VIHHKMARCIXCMW-MFKUBSTISA-N	432.484	2.218	30	50	IEEA	
N#Cc1cccc(-c2cnc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)OCc3ccccc3)[nH]2)c1	768888793	MBNXWGOZCYYSQN-CTNGQTDRSA-N	445.479	2.337	30	50	IEEA	
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	1772492148	DZPROHKVTKFBQP-VTXMWYFNSA-N	448.560	2.244	30	50	IEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4212130	AKUJBENLRBOFTD-QZIXMDIESA-N	434.504	2.467	30	50	IEEA	biogenic,in-man
C#CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	1802765	XOXPIQJVWKSZEL-UHFFFAOYSA-N	441.534	2.471	30	50	IEEA	
CC(=O)N=C1C=CC(=NC(O)=C2C=CC(=[S@](=O)(O)[C@@H]3CC[S@@+](=O)(O)C3)C=C2)C=C1	334157966	CRYKXYVHFBLJHI-GOSISDBHSA-O	437.519	2.111	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1	4788281	ZMAOUEHDBVEGOX-VIZZQPHQSA-N	443.496	2.498	30	50	IEEA	
C/C(Cl)=C/Cn1c(N/N=C(/C)c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	5295813	PXVPQAJMZGGZJL-QTYUPHBCSA-N	431.840	2.310	30	50	IEEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])cc(Br)c1O	239025307	BJUZHLVXPFXLHR-FCNPYSRZSA-N	432.230	2.450	30	50	IEEA	
N#CC1(CS(=O)(=O)N2CC[C@@](c3nc(-c4ccccn4)no3)(C(F)(F)F)C2)CC1	952894516	RHHIDESURHLYOE-MRXNPFEDSA-N	427.408	2.271	30	50	IEEA	
C=CCN(c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1)S(C)(=O)=O	10113400	QQRFUSOJTXLIJO-UHFFFAOYSA-N	429.542	2.405	30	50	IEEA	
COc1cc(/C=N/N=C(/c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc(OC)c1OC	19321345	FHEXTPGXTIPROA-ABDMDBIXSA-N	435.528	2.341	30	50	IEEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	2838448	NWIVGCZUVDGTOY-UHFFFAOYSA-N	447.513	2.024	30	50	IEEA	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1	16115604	NGAGBHFZPWTACI-MBTVCVBTSA-N	447.494	2.159	30	50	IEEA	
CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	2901399	OMSAPTIRIXMRNQ-LFYBBSHMSA-N	445.570	2.299	30	50	IEEA	
Cn1c(=O)c2c(nc(N/N=C/C=C/c3ccc([N+](=O)[O-])o3)n2Cc2ccccc2)n(C)c1=O	13231910	AEQJBSUYTZUXOQ-OGMQXUJQSA-N	449.427	2.094	30	50	IEEA	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H]1CCCN(S(C)(=O)=O)C1	13320048	QPPWRAHUTZFLPY-HNNXBMFYSA-N	435.575	2.334	30	50	IEEA	
C=CCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S	1167281	LHNFHLNBGRWCPB-PTNGSMBKSA-N	428.539	2.227	30	50	IEEA	
CC(=O)O[C@H]1CC[C@]2(C=O)[C@@H]3CC[C@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@]4(O)[C@H]3CC[C@@]2(O)C1	253507461	ZHKLYQHCORJNSY-XULSRKSJSA-N	446.540	2.469	30	50	IEEA	biogenic
COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)c(OCC#N)cc1Br	13914599	BOQNJVYOHFZZDD-CQSZACIVSA-N	426.292	2.326	30	50	IEEA	
CN(C)c1ccc(/C=N/NC(=N)S[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1	100331494	PRERIIVEYVKJRU-UXHMZNKVSA-N	439.497	2.374	30	50	IEEA	
COc1c2c(cc3c1[C@@H](C(=O)Nc1c(C)cccc1C)[N@+](C)(CC(N)=O)CC3)OCO2	247662617	UGMRBKGFAYAQRO-FNZWTVRRSA-O	426.493	2.209	30	50	IEEA	biogenic
CC#CC(=O)N1CCc2c(sc(S(=O)(=O)NCC3CCCCC3)c2C(=O)OC)C1	299782913	WINDPLCMPFMXJL-UHFFFAOYSA-N	438.571	2.301	30	50	IEEA	
C#CCCC1(CCC(=O)N(CCOC)C[C@H](O)COc2ccc3c(c2)CCC(=O)N3)N=N1	2325899550	JVUOXMOWJOVPAR-SFHVURJKSA-N	442.516	2.142	30	50	IEEA	
C=CCN1C[C@H](C(=O)NCc2nc(-c3ccccc3NS(=O)(=O)CC)oc2C)CC1=O	12246684	XZHOFELFODTRCS-OAHLLOKOSA-N	446.529	2.062	30	50	IEEA	
NC(=O)CN1C(=O)c2ccccc2/C1=N\O[C@@H]1CCCN(c2ccccc2Cl)C1=O	1875258907	GYJOBYLNDBHGSK-BXBKDCBCSA-N	426.860	2.155	30	50	IEEA	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)O/N=C(\N)c2ccc(Cl)cc2)cc1	12655346	XAAKBJZBJRHORA-INIZCTEOSA-N	435.889	2.192	30	50	IEEA	
O=C(CCC1CCN(C(=O)C[n+]2cc(O)on2)CC1)N1CCC(Cc2ccccc2)CC1	14979147	QOJDZNOMCQBNSV-UHFFFAOYSA-O	441.552	2.168	30	50	IEEA	
CCOc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	34367260	GZAHIAQOZLWZOF-OYKKKHCWSA-N	432.484	2.327	30	50	IEEA	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	18219361	HSGIBEKALQPYQS-KRWDZBQOSA-N	425.485	2.302	30	50	IEEA	
COC(=O)c1cc(Br)ccc1-c1ccc(C=N/N=C(\N)c2nonc2N)o1	244748536	OJINNRUROKXTBU-UHFFFAOYSA-N	433.222	2.200	30	50	IEEA	
N#Cc1c(CCCNC(=O)[C@H]2CC=CC[C@H]2C(=O)NC2CC2)nn(-c2ccccc2)c1N	253430861	GCKZJDUKFUGFHF-RBUKOAKNSA-N	432.528	2.236	30	50	IEEA	
C#CCOc1c(I)cc(/C=C2\NC(=S)N(C)C2=O)cc1OCC	2168334	LDQBBXWAVRKMEL-WQLSENKSSA-N	442.278	2.389	30	50	IEEA	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	71788018	XVJBCWSNHLGDLQ-HNNXBMFYSA-N	434.445	2.011	30	50	IEEA	in-vitro
N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1	2751141	AVLZXGPNSNUAOM-UHFFFAOYSA-N	441.494	2.099	30	50	IEEA	
C=CCNC(=O)c1c(COc2ccc(C)cc2)n(CCN2CCOCC2)c(C)cc1=O	14889110	YXJRXNGOGIUBTA-UHFFFAOYSA-N	425.529	2.292	30	50	IEEA	
COC(=O)C(C(=O)OC)C1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O	100854958	RMWHGIVDSNHWGE-NKFKGCMQSA-N	441.461	2.258	30	50	IEEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CC#N)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	253502295	YTBSWTZLBNCNMW-IUOOOXDFSA-N	442.556	2.294	30	50	IEEA	
C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1C(OC)(OC)C(=O)C(OC)=C[C@]12CC=C	254081029	XBKKBTPYPCCCKA-GMQQQROESA-N	448.512	2.357	30	50	IEEA	biogenic
Cn1c(=O)c2c(nc(N/N=C\c3ccccc3O)n2Cc2ccc(Cl)cc2)n(C)c1=O	5356794	LIRYOLRRNLXLCE-KSEXSDGBSA-N	438.875	2.287	30	50	IEEA	
CC#CC(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1	12246973	QSBOAPASNAQMTK-QHCPKHFHSA-N	436.537	2.395	30	50	IEEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1	33909278	ZQIFJVLALMSVMO-CFRMEGHHSA-N	433.428	2.216	30	50	IEEA	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	4527924	HEQJTIYNLQXLNO-MFKUBSTISA-N	432.484	2.327	30	50	IEEA	
CC(C)CCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	8435556	AOHFYGDHOWHJLS-AWQFTUOYSA-N	449.309	2.384	30	50	IEEA	
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1	1483836	CYZMUIMLRBJSRO-UHFFFAOYSA-N	426.878	2.465	30	50	IEEA	
COC(=O)[C@]1(C#N)[C@H](c2cccc(Cl)c2Cl)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@@H]21	252441500	YVKGSHONDCACAF-YVTWGWGSSA-N	434.279	2.341	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1F	8951787	ROMZUSJNJWXLKR-FQEVSTJZSA-N	441.459	2.140	30	50	IEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccco1	13799646	QVWDCAASZBOMNC-IBGZPJMESA-N	441.440	2.488	30	50	IEEA	
COc1ccc(/N=C2/S[C@@H](C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N2C)cc1	83309691	AGVWTPKCAOPWPH-RWUVGJFLSA-N	439.541	2.390	30	50	IEEA	
COC(=O)c1ccc(OS(=O)(=O)/N=C(\O)OC[C@H]2CCCN3CCCC[C@@H]23)cc1	20598122	KDFAYNUSUDUCCW-WBVHZDCISA-N	426.491	2.292	30	50	IEEA	
CCN(C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1ccc(C#N)cc1	170616169	YUGGCUMVNLQZQH-UHFFFAOYSA-N	434.543	2.377	30	50	IEEA	
CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	100239435	XVJBCWSNHLGDLQ-OAHLLOKOSA-N	434.445	2.011	30	50	IEEA	in-vitro
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(OCC(=O)O)cc3)NC2=O)cc1	6812421	MSGXYKIYPGJHAR-CBVHTYNASA-N	440.481	2.409	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](N(C)Cc1cccc(OC)c1)C2	14745728	PZFNERXUYADDSS-FQEVSTJZSA-N	437.588	2.455	30	50	IEEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCC(C)(C)N1CCOCC1)C2	23354223	RIGZJILWSBNECL-IBGZPJMESA-N	429.609	2.253	30	50	IEEA	
C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCC(=O)N1CCOCC1	9426778	NESAYKKUOBBEAG-UHFFFAOYSA-N	429.546	2.159	30	50	IEEA	
CC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)[C@@]1(NC(=O)CN1CCCC1=O)C(F)(F)F	2876058	ZUZKIDGYZXADGQ-HXUWFJFHSA-N	437.418	2.244	30	50	IEEA	
Cc1c(C#N)c(NC(=O)CN2CCS(=O)(=O)CC2(C)C)n(Cc2ccccc2)c1C	170599860	JQKJIHPTDAFOSK-UHFFFAOYSA-N	428.558	2.472	30	50	IEEA	
CCN(CC)C(=O)CCN/C(=N/C)[C@@H](C#N)C(=O)Nc1cc(C)nn1-c1ccc(C)cc1	225504839	ZGHYIJBAISYVSR-LJQANCHMSA-N	437.548	2.444	30	50	IEEA	
CC(=O)Nc1cccc(NC(O)=C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)c1	334158662	ZUCBNYLURPURDD-SFHVURJKSA-N	430.486	2.290	30	50	IEEA	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCC[C@H](c3n[nH]cc3NC(=O)NCC)C2)c(F)c1	1875252972	IGXNELSLHXVGDO-ZDUSSCGKSA-N	444.442	2.155	30	50	IEEA	
COC(=O)c1ccc(OS(=O)(=O)/N=C(\O)OC[C@H]2CCCN3CCCC[C@H]23)cc1	36037616	KDFAYNUSUDUCCW-NVXWUHKLSA-N	426.491	2.292	30	50	IEEA	
N#C[C@H](C(=O)NCc1cccc(F)c1)/C(=N/C[C@@H]1CCOC1)NCCCOCC1CC1	225504482	PWLZVJZPFCLFCZ-FPOVZHCZSA-N	430.524	2.423	30	50	IEEA	
C=CCN(c1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1)S(C)(=O)=O	16425547	QRDYWZVNJYKTFQ-UHFFFAOYSA-N	437.543	2.287	30	50	IEEA	
COC(=O)C1=C(C)N/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)C1=O	95483077	MRHFAKLFDYIXKB-CXUHLZMHSA-N	436.873	2.372	30	50	IEEA	
CCCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C	5919359	HRXNNLUJHOOCDR-DJKKODMXSA-N	435.282	2.050	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCCc1ccccc1F)C2	14754796	KTSYNWWKBQVPJL-LJQANCHMSA-N	425.552	2.285	30	50	IEEA	
C=CCOc1ccccc1CN1CCc2nnc([C@@H](NS(C)(=O)=O)C(C)C)n2CC1	14965795	DPIDPORRTABEJH-FQEVSTJZSA-N	433.578	2.148	30	50	IEEA	
Clc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Cl	8856925	IRYMRFAWVMXXKL-CIAFOILYSA-N	438.319	2.298	30	50	IEEA	
Oc1c(I)cc(I)cc1/C=N/n1cnnc1	9034252	UVVONDVEIXSCOF-LZWSPWQCSA-N	439.982	2.075	30	50	IEEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](N3CCN(C(=O)OC(C)(C)C)CC3=O)C2)N=N1	2325894665	GZSQJLIIZCEYPK-QGZVFWFLSA-N	431.537	2.412	30	50	IEEA	
N#C[C@]1(CO)CC12CCN(C(=O)CCc1ccccc1-n1cc(-c3cncnc3)nn1)CC2	1875353213	MWRDSEOLIBLSQI-DEOSSOPVSA-N	443.511	2.172	30	50	IEEA	
CC(=O)O[C@H]1CC[C@]2(C=O)[C@@H]3CC[C@@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@]4(O)[C@H]3CC[C@@]2(O)C1	253507454	ZHKLYQHCORJNSY-SDVYLYKKSA-N	446.540	2.469	30	50	IEEA	biogenic
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1	2830458	UXTNPNLYIOMMHB-UHFFFAOYSA-N	436.420	2.450	30	50	IEEA	
Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2Cc2cccc3ccccc23)n(C)c1=O	9455246	ORHBFYNCPLGKNA-VULFUBBASA-N	439.479	2.476	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccccc2F)cc1	22924299	KNFMKWTZKKJDRA-OAQYLSRUSA-N	439.487	2.318	30	50	IEEA	
C#CCCC1(CCNC(=O)c2cc(C)n(Cc3ccc(S(N)(=O)=O)cc3)c2C)N=N1	2325900002	HKPHCOLSGMBELJ-UHFFFAOYSA-N	427.530	2.496	30	50	IEEA	
C=C(C)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O	460944769	SLBDLGWYSBXPFA-LSDHHAIUSA-N	444.561	2.026	30	50	IEEA	
COc1cc(/C=N\N/C(N)=N/[N+](=O)[O-])ccc1OC(=O)c1cc(F)c(F)cc1Cl	32609468	PCWXTVMWUUNOGS-YXSASFKJSA-N	427.751	2.276	30	50	IEEA	
N#Cc1ccc(N2CCC[C@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)cc1	1875257856	NVLKVOUCJJYLKR-NZQKXSOJSA-N	446.507	2.038	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCCc1cccc(OC)c1)C2	14740812	NFAAMVXUWJAIOB-HXUWFJFHSA-N	437.588	2.155	30	50	IEEA	
Cc1ccc(Cn2c(N/N=C\c3ccc(N(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	71782645	FUSYWTKFELQLKJ-QFEZKATASA-N	445.527	2.302	30	50	IEEA	
CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)CC1	299755463	CXKALVRXZLBMIN-NRFANRHFSA-N	437.540	2.404	30	50	IEEA	
Cc1nn(C)cc1C(=O)N(CC/N=C(/O)c1cn(C)nc1C)CCN1CCCCCC1	328591950	HDVPNKZIISUAHX-UHFFFAOYSA-N	429.569	2.093	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c(C)c1	8837133	LYKIJTIDDKRLCO-OAQYLSRUSA-N	437.496	2.309	30	50	IEEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	2837906	ZUDLBUYDNJYCJP-UHFFFAOYSA-N	431.514	2.406	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCc1ccccc1F)C2	14754798	KTSYNWWKBQVPJL-IBGZPJMESA-N	425.552	2.285	30	50	IEEA	
CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118916723	AKUJBENLRBOFTD-WJSUBCRMSA-N	434.504	2.467	30	50	IEEA	in-vitro
C#CCN(C)CCCNC(=O)N1CC[C@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1	952894915	UXLCGISVGHHBJD-IBGZPJMESA-N	436.438	2.302	30	50	IEEA	
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	253953093	XSFJVAJPIHIPKU-JPEKYMHRSA-N	434.504	2.275	30	50	IEEA	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	19884174	XFJHKLPNIPHZGW-FQEVSTJZSA-N	442.468	2.207	30	50	IEEA	
COC(=O)c1cccc(OS(=O)(=O)/N=C(\O)OC[C@H]2CCCN3CCCC[C@@H]23)c1	20598121	LOQLKVSOVPIECY-WBVHZDCISA-N	426.491	2.292	30	50	IEEA	
Cc1ccc(C#N)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCC(CO)CC2)c1	170610506	REAQGNZXYUYSCW-UHFFFAOYSA-N	449.554	2.061	30	50	IEEA	
C=CC[C@]12C=C(OC)C(=O)C(OC)(OC)[C@H]1[C@H]1C(/C=C/C)=C[C@@]2(OC)C(=O)C1(OC)OC	257457743	JSAXPXNTZVWWDV-JASFSCHQSA-N	448.512	2.357	30	50	IEEA	biogenic,in-vitro
C[C@@H](Oc1ccccc1C#N)C(=O)NC1CC(NC(=O)[C@@H](C)Oc2ccccc2C#N)C1	2325706953	UARZZERWXGNDGJ-JZFKGDSASA-N	432.480	2.428	30	50	IEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccco1	19884118	GGTROEBTSOGOKI-GOSISDBHSA-N	427.413	2.098	30	50	IEEA	
C=C(C)Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C	8774480	YONHMUOLPVHXNV-AWQFTUOYSA-N	431.294	2.218	30	50	IEEA	
COc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)cc1	33934382	YAUKQBTUZFRWLF-CFRMEGHHSA-N	432.484	2.245	30	50	IEEA	
C=C1C(=O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@@H]2[C@]1(C)CCC[C@@](C)(COC(C)=O)[C@H]1C[C@H]3O	1772820517	ZVPVWNQCJBMJLV-XBJIRETGSA-N	434.529	2.325	30	50	IEEA	
CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2c[nH]nc2-c2ccc3c(c2)OCO3)[C@H](C#N)C1	757602125	BKCVNUBMPPUNJR-UKRRQHHQSA-N	425.445	2.294	30	50	IEEA	
CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)C1=O	95394145	ZQHLKNPSWWRHIF-WOJGMQOQSA-N	430.482	2.417	30	50	IEEA	
CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C2=C1C(=O)OC2	169758187	OGYORVSCKBJMMQ-NRFANRHFSA-N	432.436	2.473	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1	4761910	VDDZWWJCBWYEOA-YHBQJITHSA-N	443.496	2.498	30	50	IEEA	
CC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4654654	FPVRUILUEYSIMD-RPRRAYFGSA-N	434.504	2.467	30	50	IEEA	in-man
C=C(C)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)[C@H](C)[C@H](C)S(C)(=O)=O	460944766	SLBDLGWYSBXPFA-CABCVRRESA-N	444.561	2.026	30	50	IEEA	
N#CC1(CCCOC(=O)[C@@H]2C[C@H](O)CN2C(=O)c2ccc3c(c2)CCC3)CCOCC1	800158975	VKXFFXWERPRXHF-SFTDATJTSA-N	426.513	2.394	30	50	IEEA	
COc1ccc(/C=C/C(=O)C(=O)N2C[C@@H]3OCCN(Cc4ccccc4)[C@@H]3C2)cc1OC	170614672	NEELBILQZMAYCY-NYGAZNGVSA-N	436.508	2.398	30	50	IEEA	
Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1	217806337	PUQADTQUYBSRPB-UHFFFAOYSA-N	428.319	2.185	30	50	IEEA	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OC	2996461	BBBRBRFHIUZPJC-XYOKQWHBSA-N	435.299	2.282	30	50	IEEA	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OC(=O)c1cccc(F)c1	6603490	BIXOMOGNXMNKEY-YJCKXXIQSA-N	445.428	2.450	30	50	IEEA	
CCc1ccccc1/N=C1\S[C@@H](CC(=O)NC)C(=O)N1CCS(=O)(=O)CC1CC1	1875262587	WLTGRVYPSIGDLZ-WXVFVKJXSA-N	437.587	2.141	30	50	IEEA	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)NC[C@@H](O)COc2ccccc2)c1	916694844	VWLDVMNVLQZKEK-OCLJWFPGSA-N	446.529	2.061	30	50	IEEA	
CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)CC1	299755464	CXKALVRXZLBMIN-OAQYLSRUSA-N	437.540	2.404	30	50	IEEA	
COc1cc(/C=C2\NC(=O)/C(=N\S(=O)(=O)c3ccc(NC(C)=O)cc3)S2)ccc1O	22781573	FIGVYSWDFPXCSS-GWVBHJPQSA-N	447.494	2.308	30	50	IEEA	
CC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	1772715698	RNOYZSQVIPJUDU-UHFFFAOYSA-N	446.353	2.444	30	50	IEEA	
CCn1cc(CN2C(=O)[C@H](CC(=O)NCCCN(C)C)S/C2=N/c2ccccc2)cn1	1875255244	NUTPBORGTALLGN-YPYXJLKGSA-N	442.589	2.493	30	50	IEEA	
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	71788002	IQVLXQGNLCPZCL-ZDUSSCGKSA-N	443.497	2.182	30	50	IEEA	in-vitro
CC(C)(C)N/N=C(/Cc1occc(=O)c1O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16957902	XVOMJAHJARLQPW-NDENLUEZSA-N	433.377	2.087	30	50	IEEA	
COc1ccc(/C(N)=N/OC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1	252509300	YKDKKPMIJPFANT-QGZVFWFLSA-N	427.482	2.277	30	50	IEEA	
Cn1cnc2cc(CC(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)ccc21	1875350737	YTVCHHSDFRKBKV-UHFFFAOYSA-N	433.287	2.255	30	50	IEEA	
CN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	12416496	HDOWSSNVHWCLKJ-QGZVFWFLSA-N	441.465	2.474	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](N(C)Cc1cccc(OC)c1)C2	14745727	PZFNERXUYADDSS-HXUWFJFHSA-N	437.588	2.455	30	50	IEEA	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCC[C@@H](c3n[nH]cc3NC(=O)NCC)C2)c(F)c1	1875252971	IGXNELSLHXVGDO-CYBMUJFWSA-N	444.442	2.155	30	50	IEEA	
CCN(CC)c1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	8398812	GVINHNIBLFZRNB-HKOYGPOVSA-N	439.564	2.442	30	50	IEEA	
CC(F)(F)CN1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325897159	PTXAARPBMQSZEA-IBGZPJMESA-N	429.467	2.166	30	50	IEEA	
CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)c2c[nH]nc2-c2ccc3c(c2)OCO3)C1	757602124	BKCVNUBMPPUNJR-HIFRSBDPSA-N	425.445	2.294	30	50	IEEA	
Cc1ccc(S(=O)(=O)OCC[C@@H]2CN(C(=O)OC(C)(C)C)CCS2(=O)=O)cc1	263623809	KWQFKZMKTBPUSQ-MRXNPFEDSA-N	433.548	2.125	30	50	IEEA	
N#Cc1ccccc1N1CCC(NC(=O)NCCS(=O)(=O)NC2CCCCC2)CC1	2325851742	HUHDENGXJWVHKM-UHFFFAOYSA-N	433.578	2.078	30	50	IEEA	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1O	100561823	OCICAXZUBLGCBB-GBFVGTAJSA-N	438.221	2.146	30	50	IEEA	
C#CCNc1nc(NCc2cccnc2N(C)C)nc(NCc2cccnc2N(C)C)n1	804348814	GTJXFCBSELDGQY-UHFFFAOYSA-N	432.536	2.063	30	50	IEEA	
Cc1cc(F)ccc1-n1cc(O)c(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)n1	489241272	QLYSMWVMGNNHCD-GOSISDBHSA-N	433.443	2.428	30	50	IEEA	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)cc1	5356301	UOHVALJGDWUYLM-BUVRLJJBSA-N	448.483	2.347	30	50	IEEA	
C=CCOc1ccccc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCCc1ccccc1	14990480	LKJTWIOGQRJSDZ-YADHBBJMSA-N	432.528	2.412	30	50	IEEA	
CC(C)(O)C#Cc1ccc(CN2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)cc1	19224377	CFQPLRRNIVBDMV-UHFFFAOYSA-N	447.539	2.024	30	50	IEEA	
N=C(N)N/N=C1\C(=O)N(C2CCCCCCC2)C(=O)[C@H]1C(=O)NC1CCCCCCC1	5494841	SAGABTFLQRFBNN-XUOUEFSESA-N	432.569	2.152	30	50	IEEA	
CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)Nc2c(C#N)cnn2CCC#N)s1	170609160	JCFMFPRXUWHPOV-UHFFFAOYSA-N	434.547	2.236	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	4765714	GSYGUCCAFNGZAZ-CYFNAFFESA-N	443.496	2.498	30	50	IEEA	
COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CC[C@H](O)[C@@]2(C)C[C@H]1OC(C)=O	14975141	XLJORQYAOTYVQS-NULSBSRHSA-N	430.453	2.328	30	50	IEEA	in-vitro
CN1CCN(C(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)CC1	2325707069	QEFYICAFMRHTLN-UHFFFAOYSA-N	433.537	2.401	30	50	IEEA	
C=CCN1C(=O)/C(=C/c2c(N3CCN(CC)CC3)nc3ccccn3c2=O)SC1=S	1249343	CHDBXOIMDXJJPS-PEZBUJJGSA-N	441.582	2.224	30	50	IEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCC(=O)OC(C)(C)C)cc1	79016636	AAQWIVKRAHBPDM-UHFFFAOYSA-N	432.535	2.482	30	50	IEEA	
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C	2010430	NPGNOVNWUSPMDP-ZCSWBUJLSA-N	439.578	2.412	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	4761901	VDDZWWJCBWYEOA-CYFNAFFESA-N	443.496	2.498	30	50	IEEA	
CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	230553416	SNWGROSGHJIVIG-UHFFFAOYSA-N	445.369	2.477	30	50	IEEA	
Cn1c(=O)c2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)n2CCc2ccccc2)n(C)c1=O	5360500	TURSJGWFCOAHIR-OEAKJJBVSA-N	447.455	2.031	30	50	IEEA	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)s1	9041293	IUOQHBGDSZVISV-SFHVURJKSA-N	442.541	2.456	30	50	IEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1	12377886	ZBFNGPJEYVLQCS-GOSISDBHSA-N	427.413	2.098	30	50	IEEA	
C#CCN(Cc1ccc(OC)c(OC[C@H](O)CN2CCN(C)CC2)c1)C1CCCCC1	23374187	BOJYCWCYIRSIOX-HSZRJFAPSA-N	429.605	2.450	30	50	IEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1	6445818	VMNHGYBYMCLAMO-LJQANCHMSA-N	441.440	2.488	30	50	IEEA	
N#Cc1ccc(N2CCC[C@H](N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)C2=O)cc1	1875257858	NVLKVOUCJJYLKR-REWPJTCUSA-N	446.507	2.038	30	50	IEEA	
C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@H]1C(OC)(OC)C(=O)C(OC)=C[C@@]12CC=C	254081031	XBKKBTPYPCCCKA-RPHTVSPISA-N	448.512	2.357	30	50	IEEA	biogenic
COCCCS(=O)(=O)N1CCN(C(=O)c2cc(C)n(-c3ccc(C#N)cc3)c2C)CC1	771090445	FUMDLVLTYMMHLV-UHFFFAOYSA-N	444.557	2.090	30	50	IEEA	
CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	253697077	AKUJBENLRBOFTD-ASTZKMLFSA-N	434.504	2.467	30	50	IEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OCC(N)=O)cc1	20135480	IDXLDVKGCNEHIM-IBGZPJMESA-N	443.525	2.142	30	50	IEEA	
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C	4214799	NPGNOVNWUSPMDP-UTEPHESZSA-N	439.578	2.412	30	50	IEEA	world
C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	170596486	OASLXNHZWNKAPN-KRWDZBQOSA-N	438.553	2.345	30	50	IEEA	
C#CCCC1(CCC(=O)NC[C@H]2CC(=O)N(CCOC)[C@@H]2c2cnn(C(C)C)c2)N=N1	2325894875	VNSHSKXROHMQTF-UTKZUKDTSA-N	428.537	2.472	30	50	IEEA	
COc1ccc(C(=O)Oc2cccc(/C=N/N=C3/NC(=O)[C@@H](CC(=O)O)S3)c2)cc1	2910967	HUXHLSUTNDIVAF-BTZNOAQDSA-N	427.438	2.311	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	4788258	ZMAOUEHDBVEGOX-CFSSXQINSA-N	443.496	2.498	30	50	IEEA	
CC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118916724	AKUJBENLRBOFTD-WJXMRLDKSA-N	434.504	2.467	30	50	IEEA	in-vitro
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	257356901	KYVZRGYRHWSJFB-IEGOOFPJSA-N	434.504	2.467	30	50	IEEA	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	19644518	IBMSGPPGQIGYMN-UUYOSTAYSA-N	446.485	2.424	30	50	IEEA	
COc1ccc(/C=C/C(=O)C(=O)N2C[C@H]3[C@@H](C2)OCCN3Cc2ccccc2)cc1OC	170614671	NEELBILQZMAYCY-OIJRBQJZSA-N	436.508	2.398	30	50	IEEA	
Cc1nn(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c(C)c1Cl	754778513	FFOVLIPWYLPXIG-UHFFFAOYSA-N	431.699	2.293	30	50	IEEA	
COC(=O)c1ccccc1OS(=O)(=O)/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12	36034673	JMRBPNZWIRCEAP-GDBMZVCRSA-N	426.491	2.292	30	50	IEEA	
C=CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1I	2971301	LMEJOYTUNBHOBM-UHFFFAOYSA-N	442.278	2.455	30	50	IEEA	
Cc1ccc(S(=O)(=O)N(C)CC(=O)O/N=C(\N)c2cccc(Br)c2)cc1	6812473	DLSRUBIALVVPAP-UHFFFAOYSA-N	440.319	2.242	30	50	IEEA	
CC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C	253697103	AKUJBENLRBOFTD-RUKXWZIKSA-N	434.504	2.467	30	50	IEEA	
COC(=O)c1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	100415982	ODPZLKBUAACTQH-INIZCTEOSA-N	429.432	2.036	30	50	IEEA	
CCOC(=O)C1=C(C)N/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O	19794374	UWZUDVHDMVROKW-WQRHYEAKSA-N	437.452	2.193	30	50	IEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3cccn3)C(=O)[C@@]12C	253413520	UZPBFEQLSCIAHU-DTPJYZGHSA-N	437.452	2.055	30	50	IEEA	biogenic
O=C(C#Cc1ccccc1)N1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccncc2)C1	20706726	QXVDONBPWPABIO-UHFFFAOYSA-N	439.519	2.499	30	50	IEEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCC(F)(F)F)cc1	575411062	UYAXEKCLHRTXQU-UHFFFAOYSA-N	430.441	2.329	30	50	IEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@H](N)c2ccc(F)cc2F)c1	1875350179	DQEXHAYUGIYKHD-CQSZACIVSA-N	430.230	2.104	30	50	IEEA	
Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2cccc3ccccc23)n(C)c1=O	9425127	HKAGINAQSCJIKA-VULFUBBASA-N	439.479	2.476	30	50	IEEA	
C#CC(=O)N(c1ccc(OC)cc1OC)[C@H](C(=O)NCC(=O)OCC)c1cccs1	203744957	AHOOZADJPNUFOQ-FQEVSTJZSA-N	430.482	2.152	30	50	IEEA	in-vitro
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	4788266	ZMAOUEHDBVEGOX-CYFNAFFESA-N	443.496	2.498	30	50	IEEA	
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NCC(=O)NCCC)nc2c1=O	72428677	HZBCSGWFGRPHGQ-UHFFFAOYSA-N	427.892	2.258	30	50	IEEA	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	4097305	XSFJVAJPIHIPKU-XWCQMRHXSA-N	434.504	2.275	30	50	IEEA	biogenic,fda
C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CCOC)C1=O	12037848	KJVHEIQGAAAKNM-QHCPKHFHSA-N	426.444	2.114	30	50	IEEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OCC(N)=O)cc1	16212882	VNXNPNRQFWSUKB-LJQANCHMSA-N	444.871	2.429	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c(C)c1	17044549	WAVWFXGFQUQDKZ-NRFANRHFSA-N	437.496	2.309	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(C)cc2)cc1	22809836	ODZWUGMHQMFULF-JOCHJYFZSA-N	435.524	2.487	30	50	IEEA	
COc1cc2c(cc1OC)C(N[C@@H]1CNC[C@@H]1C(C)(C)O)=N/C(=C1\C=C(F)C=CC1=O)N2	208951170	IXTQNANZDPZION-YNFYMGOASA-N	442.491	2.028	30	50	IEEA	in-vitro
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H]3CC[C@H](O)CC3)C(=O)[C@@]12C	263584940	CGQSGZRONCWFIQ-IDYKKQPVSA-N	441.480	2.462	30	50	IEEA	biogenic
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CC#N)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253502318	YTBSWTZLBNCNMW-YOWVPKIJSA-N	442.556	2.294	30	50	IEEA	
COC(=O)c1cccc(OS(=O)(=O)/N=C(\O)OC[C@@H]2CCCN3CCCC[C@H]23)c1	12417855	LOQLKVSOVPIECY-DOTOQJQBSA-N	426.491	2.292	30	50	IEEA	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)s1	8836077	TWBNJJZRJULOOC-SFHVURJKSA-N	442.541	2.456	30	50	IEEA	
COC(=O)[C@]1(C#N)[C@H](c2cccc(Cl)c2Cl)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@@H]21	252441498	YVKGSHONDCACAF-UOSKARGWSA-N	434.279	2.341	30	50	IEEA	
O=C(Nc1cccc(C#Cc2ccccn2)c1)C(=O)N1CCC[C@@H](n2cc([N+](=O)[O-])cn2)C1	1875262330	XGXFDHUPLCKDGH-HXUWFJFHSA-N	444.451	2.388	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1	4787774	XYVVKMQJERFTOD-QHLBDZCJSA-N	429.469	2.195	30	50	IEEA	
COc1cccc2c1O[C@H](C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)C2	1875350273	HIWRGKUZSQMSGF-HNNXBMFYSA-N	437.271	2.138	30	50	IEEA	
C#CCN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)c2ccccc21	217628222	NIBUEQGREKBPNM-XYHMEGALSA-N	445.544	2.392	30	50	IEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2ccc(C(F)(F)F)n2)c1	1875265041	LSNGXQVFUGUBFT-UHFFFAOYSA-N	437.197	2.041	30	50	IEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cn[nH]c3C)C(=O)[C@@]12C	253402193	GDBFEJRROKTPNE-LJJIPZOBSA-N	437.452	2.390	30	50	IEEA	biogenic
C=CCN(c1ccc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1)S(C)(=O)=O	13896628	FLBMIOISCZALOZ-UHFFFAOYSA-N	446.481	2.464	30	50	IEEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OCC(N)=O)cc1	16212879	VNXNPNRQFWSUKB-IBGZPJMESA-N	444.871	2.429	30	50	IEEA	
COCCNC(=O)Cn1cc(/C=N\Nc2ncc(F)c(N3CCCC3)n2)c2ccccc21	226095155	XOGKZINXPPLKOW-ZRGSRPPYSA-N	439.495	2.379	30	50	IEEA	
CCn1cc(/N=C2\S[C@@H](CC(=O)NCC(F)(F)F)C(=O)N2Cc2ccccn2)cn1	1875265373	XAUCFIOWUDGGSD-CSOJKVKWSA-N	440.451	2.498	30	50	IEEA	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	4097308	POPFMWWJOGLOIF-XWCQMRHXSA-N	436.520	2.499	30	50	IEEA	biogenic,fda
OCC[C@H]1O[C@]12[C@]1(CCCO1)[C@@]1(CCCO1)[C@]1(CCCO1)[C@]1(CCCO1)[C@]21CCCO1	101142627	UAGXVAUAGVNGFH-AAALWKFZSA-N	436.545	2.266	30	50	IEEA	
OCCC#Cc1ccc(CN2CC[C@H](N3CCN(CCc4ccccc4)CC3)[C@@H](O)C2)cc1	206110380	CDNXBTUIJQPCAN-NSOVKSMOSA-N	447.623	2.216	30	50	IEEA	
C=CC(C)(C)[C@]12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)N[C@@]31N(OC)c1ccccc12	100066738	JTJJJLSLKZFEPJ-JZFIFQSBSA-N	433.468	2.350	30	50	IEEA	biogenic,in-vitro
CS(=O)(=O)CC[C@@H](NC=C1C(=O)Oc2ccccc2C1=O)c1nc(-c2ccco2)no1	2084185362	FGICUDPRIVLLPW-CQSZACIVSA-N	443.437	2.081	30	50	IEEA	
NS(=O)(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(N)(=O)=O)cc3)cc2)cc1	3110053	RYZPGOBSXANNKH-RNIAWFEPSA-N	442.522	2.483	30	50	IEEA	
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)C[C@@H](C5=CC(=O)OC5)C[C@]4(O)[C@@H]3CC[C@@]2(O)C1	1857524963	ZHKLYQHCORJNSY-CZSLBUACSA-N	446.540	2.469	30	50	IEEA	
O=C(C#Cc1ccccc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1	12150102	PJAQJMOGQYOVDZ-JOCHJYFZSA-N	428.536	2.411	30	50	IEEA	
C=CCN1C[C@H](C(=O)N2CCC(N3CCc4cc(OC)c(OC)cc4C3)CC2)CC1=O	820474875	RJJRNDNOAABMEC-LJQANCHMSA-N	427.545	2.087	30	50	IEEA	
O=C(COC(=O)c1cnn(-c2ccc(Br)cc2)n1)NCC#Cc1ccccc1	1875352900	FMOZEGYNKDNZIK-UHFFFAOYSA-N	439.269	2.355	30	50	IEEA	
Cc1c(NC(=O)[C@H]2CCC(=O)N2Cc2cccc(C#N)c2)c(=O)n(-c2ccccc2)n1C	170608128	QFQXGDMXGWAGJG-HXUWFJFHSA-N	429.480	2.486	30	50	IEEA	
Cn1cc(CN/C(=N/CCc2ccccn2)[C@@H](C#N)S(C)(=O)=O)c(-c2ccccc2)n1	225505473	LAAZDORTJBYBPN-HXUWFJFHSA-N	436.541	2.150	30	50	IEEA	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1)[C@H]1CCCO1	245329494	ZQQMDVTXFHNMRT-BSYAPOIXSA-N	445.360	2.230	30	50	IEEA	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)o2)cc1	1857799346	XONLQPNBKRLUOD-WBVHZDCISA-N	436.493	2.491	30	50	IEEA	
CCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)N[C@@H]1c1cc(C)ccc1C	19359308	NQLHADYDEXJROR-OAQYLSRUSA-N	425.533	2.006	30	50	IEEA	
COc1ccc2c(c1)/C(=C1/S/C(=N\S(=O)(=O)c3ccc(C)cc3)NC1=O)C(=O)N2	17198095	XBRLFNIZPHAVPU-NXVVXOECSA-N	429.479	2.275	30	50	IEEA	
N#Cc1ccc(NC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)CC2)nc1	225617541	NHCKLUKZPSLWGU-QGZVFWFLSA-N	445.570	2.271	30	50	IEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H](N)c2ccc(F)cc2F)c1	1875350178	DQEXHAYUGIYKHD-AWEZNQCLSA-N	430.230	2.104	30	50	IEEA	
C=C1[C@H]2CC[C@H]3[C@@]45CO[C@@](O)([C@@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H]5O)[C@]3(C2)[C@@H]1OC(C)=O	299817510	GLBRPJYMFLHADY-LDLGACKHSA-N	434.529	2.338	30	50	IEEA	biogenic
CC(F)(F)CN1CCC(C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325897160	PTXAARPBMQSZEA-LJQANCHMSA-N	429.467	2.166	30	50	IEEA	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCN(CCc4ccccn4)CC3)o2)cc1	1857799535	JCYGAFUSJAHLFD-UHFFFAOYSA-N	437.525	2.466	30	50	IEEA	
COc1ccc(C(=O)N2CCC(/N=C3/NS(=O)(=O)c4ccccc43)CC2)cc1OC	1318634457	KRKNJMRKPOCDMF-UHFFFAOYSA-N	429.498	2.047	30	50	IEEA	
C#CCCC1(CCC(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)N=N1	2325894812	QRFFDCQNJALJEU-UHFFFAOYSA-N	446.529	2.037	30	50	IEEA	
COC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C1=O	8671879	ZOJYRJRQXGLFOL-VCHYOVAHSA-N	437.452	2.112	30	50	IEEA	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)c1	8860060	SZHVXHXIIDJPND-NRFANRHFSA-N	437.496	2.391	30	50	IEEA	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(\C)Cl)cc1	5909210	BIIXGMLDTPXDBP-JKQBSQSDSA-N	430.896	2.421	30	50	IEEA	
CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C	253697114	AKUJBENLRBOFTD-ZMVVSFPNSA-N	434.504	2.467	30	50	IEEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	2838086	VICOGJBDZSJGFM-UHFFFAOYSA-N	447.513	2.024	30	50	IEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc3c(c2)COCC3)c1	1875350454	NQTJKWCRDRARBG-UHFFFAOYSA-N	435.299	2.441	30	50	IEEA	
CCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)N[C@H]1c1cc(C)ccc1C	19359581	NQLHADYDEXJROR-NRFANRHFSA-N	425.533	2.006	30	50	IEEA	
Cc1cccc(C)c1/N=C(/Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O)c1ccccc1	1775970533	FQEOMWHMJLECLM-UQQQWYQISA-N	429.480	2.301	30	50	IEEA	
CCN(CC)C(=O)CCN/C(=N/C)[C@H](C#N)C(=O)Nc1cc(C)nn1-c1ccc(C)cc1	225504872	ZGHYIJBAISYVSR-IBGZPJMESA-N	437.548	2.444	30	50	IEEA	
COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@H]1c1cccc(Cl)c1Cl	252441499	YVKGSHONDCACAF-VZHLBOQGSA-N	434.279	2.341	30	50	IEEA	
COC(=O)c1ccccc1OS(=O)(=O)/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12	15307316	JMRBPNZWIRCEAP-HOCLYGCPSA-N	426.491	2.292	30	50	IEEA	
COc1cccc([C@H]2[C@H](C(=O)N3CCN(c4ccc(C#N)nc4)CC3)CC(=O)N2C2CC2)c1	225746949	XTVFLZQIKQTMKK-VWNXMTODSA-N	445.523	2.363	30	50	IEEA	
C(=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1)\c1ccc2c(c1)OCO2	8663697	BCWRDKNVZKODOX-ZVHZXABRSA-N	433.472	2.495	30	50	IEEA	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCCOC)C1	239438972	ZGOMWXWJPHFVKE-CVEARBPZSA-N	426.473	2.206	30	50	IEEA	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1OC	9111026	PIBXMQGHEIJLJX-SFHVURJKSA-N	428.397	2.183	30	50	IEEA	
COC(=O)[C@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1ccccc1	12417386	KAORSIRPTDKTBL-LJQANCHMSA-N	434.477	2.431	30	50	IEEA	
CS(=O)(=O)CC[C@@H](NC=C1C(=O)Oc2ccccc2C1=O)c1nc(C2CCCC2)no1	2084185360	BUGQEEXWBDNUQR-MRXNPFEDSA-N	445.497	2.478	30	50	IEEA	
CC(O)=C1C=CC(=NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)C=C1	334158132	SFTZKBWGBOHKDZ-INIZCTEOSA-N	439.486	2.326	30	50	IEEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccco1	19884120	GGTROEBTSOGOKI-SFHVURJKSA-N	427.413	2.098	30	50	IEEA	
N#CC1(CS(=O)(=O)N2CC[C@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)CC1	952895014	WWODDFAIMMWFCX-INIZCTEOSA-N	427.408	2.271	30	50	IEEA	
CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C2=C1C(=O)OC2	169758188	OGYORVSCKBJMMQ-OAQYLSRUSA-N	432.436	2.473	30	50	IEEA	
N=C(N/N=C/c1ccccc1[N+](=O)[O-])S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	19285643	YLKMXWHHMNGWCG-LKKXKRCMSA-N	441.425	2.217	30	50	IEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](CO)C(C)C)C(=O)[C@@]12C	263585432	ILOJMKHVPUDCJW-NZGBIPBJSA-N	429.469	2.175	30	50	IEEA	biogenic
CSCCC/N=C(/NC[C@H](C)N1CCOCC1)[C@@H](C#N)C(=O)Nc1ccccc1F	225504956	RCHKJAXFBVJVTC-DLBZAZTESA-N	435.569	2.366	30	50	IEEA	
N=C(N/N=C/c1ccccc1[N+](=O)[O-])S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	4100169	MCZNFTBNWRVYPC-LKKXKRCMSA-N	441.425	2.217	30	50	IEEA	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NC[C@@H](C)O)C(=O)C[C@H]1C)C2=O	1848443378	LVDSCEZGTJWIFB-CEZVWJFQSA-N	437.876	2.094	30	50	IEEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)C1=O	12183654	HMICXRUHZQLVFY-QHCPKHFHSA-N	440.500	2.110	30	50	IEEA	
C=CCNC(=O)C1CCN(c2cccc3c2C(=O)N(Cc2c(C)nn(C)c2C)C3=O)CC1	11913672	SUZCCJWLSLFOLS-UHFFFAOYSA-N	435.528	2.352	30	50	IEEA	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	20135947	HDGKYVTZJHZWQV-FQEVSTJZSA-N	442.468	2.207	30	50	IEEA	
C=CC(C)(C)[C@]12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)N[C@]31N(OC)c1ccccc12	100066742	JTJJJLSLKZFEPJ-XNXFLARESA-N	433.468	2.350	30	50	IEEA	biogenic,in-vitro
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@@](C)(C#N)CN(C)C	239636996	BIDZULMWDPJFJH-QFIPXVFZSA-N	442.541	2.020	30	50	IEEA	
N#Cc1c(N)n(-c2cccc(S(=O)(=O)N3CCOCC3)c2)c2nc3ccccc3nc12	636297	WXKZSKWJVFFFBV-UHFFFAOYSA-N	434.481	2.048	30	50	IEEA	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccco1	9310115	QVWDCAASZBOMNC-LJQANCHMSA-N	441.440	2.488	30	50	IEEA	
N#Cc1c(Br)cccc1S(=O)(=O)N[C@@H]1CCN(Cc2ccccc2)C1=O	225834697	TZIXKCODXSXLAV-MRXNPFEDSA-N	434.315	2.400	30	50	IEEA	
Cc1cc(C#N)cnc1C(=O)N1CCC([S@@](C)(=O)=NC(=O)Cn2cc(Cl)cn2)CC1	2332238759	KFTUCTRGAYMFAG-SSEXGKCCSA-N	448.936	2.041	30	50	IEEA	
CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C(=O)C1	100587830	RMBIAJVGGDQOPO-UHFFFAOYSA-N	446.979	2.328	30	50	IEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](CO)C(C)C)C(=O)[C@@]12C	263585431	ILOJMKHVPUDCJW-IOHINAGISA-N	429.469	2.175	30	50	IEEA	biogenic
COc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1	16115564	QYPAWDJYSSILLL-BTZNOAQDSA-N	427.438	2.311	30	50	IEEA	
CC#CC(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1	12246974	QSBOAPASNAQMTK-HSZRJFAPSA-N	436.537	2.395	30	50	IEEA	
CC(C)CC12CN3CCN(CC(C3)/C1=N\N=C1/C3CN4CCN(C3)CC1(CC(C)C)C4)C2	22939707	VGMKHHQIRDHPRP-LMCGJEQXSA-N	440.680	2.370	30	50	IEEA	
N=C(N/N=C/c1ccccc1[N+](=O)[O-])S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	18142420	MCZNFTBNWRVYPC-SBUZPKSBSA-N	441.425	2.217	30	50	IEEA	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)O)S3)cc2)cc1	15857522	LGDWOCJCCPBIOK-YODDIOPGSA-N	447.494	2.159	30	50	IEEA	
Cn1c(=O)c2c(nc(N/N=C/c3ccccc3O)n2Cc2ccccc2Cl)n(C)c1=O	6444906	MAZDZNVQLBTSHP-FOKLQQMPSA-N	438.875	2.287	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1C	17179824	MAOCKPJMWIKIDB-NRFANRHFSA-N	437.496	2.309	30	50	IEEA	
CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	119094090	YNDXUCZADRHECN-HRGFCEOQSA-N	434.504	2.419	30	50	IEEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2Cc1cccc2ccccc12	9373684	SERZVSAMNZOPBC-DHRITJCHSA-N	425.452	2.466	30	50	IEEA	
CON[N+](=O)CC(=O)Nc1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1	334157669	FYMKZOZREPTJNR-UHFFFAOYSA-O	433.388	2.290	30	50	IEEA	
CC(=O)Nc1ccc(NC(O)=C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)cc1	334158935	DVNFDLWHFMLLQD-GOSISDBHSA-N	430.486	2.290	30	50	IEEA	
COc1ccc(/N=C2/S[C@H](C(=O)N3CCN(c4ccccn4)CC3)CC(=O)N2C)cc1	83309693	AGVWTPKCAOPWPH-IPVOUAOMSA-N	439.541	2.390	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c(C)c1	8900070	LYKIJTIDDKRLCO-NRFANRHFSA-N	437.496	2.309	30	50	IEEA	
CO/C(O)=N/CCC(O)=NC1=NN(C(C)=O)C2(CCN(C(=O)OC(C)(C)C)CC2)S1	328591384	XHBFXHCPCNTMGX-UHFFFAOYSA-N	443.526	2.487	30	50	IEEA	
CC#CC(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1	14978447	ABCPWEDXMOJZIL-HSZRJFAPSA-N	436.537	2.395	30	50	IEEA	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)c(OC)c1	9008700	TYUYPROSGQSZNL-GOSISDBHSA-N	428.397	2.183	30	50	IEEA	
CCCn1c(NN=C2c3ccccc3C(=O)c3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	8892077	MQGPHUPSCRJMSY-UHFFFAOYSA-N	428.452	2.242	30	50	IEEA	
Cc1[nH][n+]([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\[S+]=C(O)N=C1Nc1ccc(F)cc1	334159129	AVTVXVCRPPWKBQ-GESOSKEOSA-P	436.534	2.011	30	50	IEEA	
Cn1c(=O)c2nc(C/C(=N/c3ccc(Cl)cc3)c3ccccc3)c(=O)[nH]c2n(C)c1=O	1775970895	KJYHNEULFIHRGT-JLPGSUDCSA-N	435.871	2.337	30	50	IEEA	
CC#CC(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1	14978444	ABCPWEDXMOJZIL-QHCPKHFHSA-N	436.537	2.395	30	50	IEEA	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)s1	8836080	TWBNJJZRJULOOC-GOSISDBHSA-N	442.541	2.456	30	50	IEEA	
COC(=O)c1ccc(OS(=O)(=O)/N=C(\O)OC[C@@H]2CCCN3CCCC[C@H]23)cc1	12417839	KDFAYNUSUDUCCW-DOTOQJQBSA-N	426.491	2.292	30	50	IEEA	
NC(=O)CN1C(=O)c2ccccc2/C1=N\O[C@H]1CCCN(c2ccccc2Cl)C1=O	1875258908	GYJOBYLNDBHGSK-YDSCJXCKSA-N	426.860	2.155	30	50	IEEA	
COc1c2c(cc3c1[C@@H](C(=O)Nc1c(C)cccc1C)[N@@+](C)(CC(N)=O)CC3)OCO2	247662620	UGMRBKGFAYAQRO-RXFWQSSRSA-O	426.493	2.209	30	50	IEEA	biogenic
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)c(OC)c1	6242354	DUWLIVFXTYBKIX-LYFUXTGPSA-N	435.505	2.236	30	50	IEEA	
C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1	170596496	SCULMBVBRVTHDB-INIZCTEOSA-N	431.456	2.394	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1	4763894	DMQUVFSCTFXRJK-QHLBDZCJSA-N	429.469	2.195	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCCc1cccc(OC)c1)C2	14740813	NFAAMVXUWJAIOB-FQEVSTJZSA-N	437.588	2.155	30	50	IEEA	
CC(O)=C1C=CC(=NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)C=C1	334158133	SFTZKBWGBOHKDZ-MRXNPFEDSA-N	439.486	2.326	30	50	IEEA	
CO[C@H](C)[C@@H](O)C(=O)N(CCNC(=O)C1(C#N)CC2(CC2)C1)Cc1cccc(Cl)c1	1875332879	PBAQFNGRJGXYTA-CRAIPNDOSA-N	433.936	2.265	30	50	IEEA	
CCc1ccccc1/N=C1\S[C@H](CC(=O)NC)C(=O)N1CCS(=O)(=O)CC1CC1	1875262586	WLTGRVYPSIGDLZ-SLNYWTKHSA-N	437.587	2.141	30	50	IEEA	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1	13320047	QPPWRAHUTZFLPY-OAHLLOKOSA-N	435.575	2.334	30	50	IEEA	
COc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)cc1	33711715	LDUAWRDQWRJJQC-IWIPYMOSSA-N	432.484	2.131	30	50	IEEA	
C=CCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)SC1=S	1464557	NIJNVBDCJXZAMS-SSZFMOIBSA-N	441.582	2.142	30	50	IEEA	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1	25782602	PUWPWPPXPCHAKK-ZVHZXABRSA-N	447.455	2.226	30	50	IEEA	
CC(=O)O[C@@H]1CC[C@]2(C=O)[C@@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1	257356641	JLZAERUVCODZQO-JDFDKFOJSA-N	446.540	2.469	30	50	IEEA	
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)c1=O	11909644	KRDDWLNMXWRCHK-LIRRHRJNSA-N	443.500	2.031	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1	4788273	ZMAOUEHDBVEGOX-YHBQJITHSA-N	443.496	2.498	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCCc1ccc(F)cc1)C2	14537471	UCPRZOWSYZXWJW-HXUWFJFHSA-N	425.552	2.285	30	50	IEEA	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1	20135951	HDGKYVTZJHZWQV-HXUWFJFHSA-N	442.468	2.207	30	50	IEEA	
OCC[C@H]1O[C@]12[C@]1(CCCO1)[C@@]1(CCCO1)[C@]1(CCCO1)[C@@]1(CCCO1)[C@]21CCCO1	101143223	UAGXVAUAGVNGFH-RDYJQQOASA-N	436.545	2.266	30	50	IEEA	
COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)cc1	8846463	RERYRAGTLYWYFY-LJQANCHMSA-N	425.393	2.426	30	50	IEEA	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccc(F)cc2)cc1	169338838	BOZGBKOZSZEEIW-PMACEKPBSA-N	438.459	2.477	30	50	IEEA	
COc1ccc(/C(N)=N/OC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1	252509299	YKDKKPMIJPFANT-KRWDZBQOSA-N	427.482	2.277	30	50	IEEA	
Fc1cncc(N2CCCN(CC#CCN3CCCN(c4cncc(F)c4)CC3)CC2)c1	2325710392	WQAMFHPYBIJLHR-UHFFFAOYSA-N	440.542	2.483	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1	17751762	DMQUVFSCTFXRJK-OEPMTFCVSA-N	429.469	2.195	30	50	IEEA	
COc1cccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1OC	18249724	DRWPXSOHPPXNTA-MRXNPFEDSA-N	431.448	2.266	30	50	IEEA	
COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O	95201982	LBGPMELXIHTQET-LJQANCHMSA-N	443.456	2.136	30	50	IEEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2Cc1cccc2ccccc12	25783320	XLIXGHBCJLRQPJ-DHRITJCHSA-N	425.452	2.466	30	50	IEEA	
N#CC1(CCCOC(=O)[C@H]2C[C@@H](O)CN2C(=O)c2ccc3c(c2)CCC3)CCOCC1	800158970	VKXFFXWERPRXHF-NHCUHLMSSA-N	426.513	2.394	30	50	IEEA	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1O	9235147	JNAREAWPQQJFBE-UHFFFAOYSA-N	445.526	2.215	30	50	IEEA	
CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)C[n+]1cc(O)on1	19744427	UAKKTUQOWISFQC-UHFFFAOYSA-O	427.447	2.100	30	50	IEEA	
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCc1cc(F)ccc1F)C2	95525056	UBJBSGVUZSWKAE-GOSISDBHSA-N	429.515	2.382	30	50	IEEA	
CNC(=O)c1cc(O[C@H]2CCCN(C(=O)CC/N=C(O)/C=C/c3ccco3)C2)ccn1	328591828	QFDKNYUZKABCCS-DKFQHHCZSA-N	426.473	2.464	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC	4765731	GSYGUCCAFNGZAZ-VIZZQPHQSA-N	443.496	2.498	30	50	IEEA	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)S(C)(=O)=O	13896521	IFAHTSQZYHCRQA-UHFFFAOYSA-N	443.525	2.363	30	50	IEEA	
N#CCc1ccc(OCCN2CCN(CCOc3ccc(CC#N)cc3)CC(O)C2)cc1	2325706785	RCPDNHIJOIHNLW-UHFFFAOYSA-N	434.540	2.255	30	50	IEEA	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1O	105214361	OCICAXZUBLGCBB-FRLGYANCSA-N	438.221	2.146	30	50	IEEA	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)N2CCc3sc(CN)nc3C2)c1	1875350833	BMZQDHINHNDASU-HAVVHWLPSA-N	448.574	2.005	30	50	IEEA	
CO[C@H](C)[C@H](O)C(=O)N(CCNC(=O)C1(C#N)CC2(CC2)C1)Cc1cccc(Cl)c1	1875332881	PBAQFNGRJGXYTA-QAPCUYQASA-N	433.936	2.265	30	50	IEEA	
CO[C@@H](C)[C@H](O)C(=O)N(CCNC(=O)C1(C#N)CC2(CC2)C1)Cc1cccc(Cl)c1	1875332882	PBAQFNGRJGXYTA-YJBOKZPZSA-N	433.936	2.265	30	50	IEEA	
N#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c(F)c1	12860579	FATAYFVLLZBNER-UHFFFAOYSA-N	439.447	2.405	30	50	IEEA	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(OC)c(OC)c1	169708914	FYTVLKXIRDHQFJ-URFJDIBFSA-N	432.469	2.202	30	50	IEEA	
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1cnn(-c2ncccc2C#N)c1	481376542	RGSZMNRUERQUQL-IBGZPJMESA-N	428.456	2.099	30	50	IEEA	
N#Cc1ccc(N2CCC[C@@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)cc1	1875257855	NVLKVOUCJJYLKR-NFBKMPQASA-N	446.507	2.038	30	50	IEEA	
CO[C@@H](C)[C@@H](O)C(=O)N(CCNC(=O)C1(C#N)CC2(CC2)C1)Cc1cccc(Cl)c1	1875332880	PBAQFNGRJGXYTA-MAUKXSAKSA-N	433.936	2.265	30	50	IEEA	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2cccc(C#N)c2=O)cc1	467205133	FLCRJAMXDCJDOK-UHFFFAOYSA-N	428.514	2.312	30	50	IEEA	
N#CC1(Cc2cn(-c3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4)nn2)CCCCC1	1875357102	ZSUIIJDLAHAQJX-LJQANCHMSA-N	432.484	2.045	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	4787780	XYVVKMQJERFTOD-OEPMTFCVSA-N	429.469	2.195	30	50	IEEA	
CC1(C)OB(c2cnn(-c3ccc(S(=O)(=O)NCc4ccco4)cc3)c2)OC1(C)C	170006333	NJUYLKBMNJFIEI-UHFFFAOYSA-N	429.307	2.243	30	50	IEEA	
C=CC(C)(C)[C@@]12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)N[C@]31N(OC)c1ccccc12	100066741	JTJJJLSLKZFEPJ-WJFVXKAHSA-N	433.468	2.350	30	50	IEEA	biogenic,in-vitro
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O	2837809	LSDGZIUSWVMXTH-UHFFFAOYSA-N	431.514	2.324	30	50	IEEA	
CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1ccccc1C#N)C2	1857679294	SFUMXLBHICKXJO-YOSAUDMPSA-N	425.529	2.455	30	50	IEEA	
CC(=O)Nc1ccc(NC(O)=C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)cc1	334158936	DVNFDLWHFMLLQD-SFHVURJKSA-N	430.486	2.290	30	50	IEEA	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCN1CCOCC1	218570133	IZJZIKLHHMCCGP-UHFFFAOYSA-N	449.374	2.417	30	50	IEEA	
COc1cccc([C@@H]2[C@H](C(=O)N3CCN(c4ccc(C#N)nc4)CC3)CC(=O)N2C2CC2)c1	225746922	XTVFLZQIKQTMKK-ISKFKSNPSA-N	445.523	2.363	30	50	IEEA	
C=CCN1C[C@@H](C(=O)N2CCC(Cc3ccc(OC)cc3)(C(=O)OCC)CC2)CC1=O	11839749	JUMILDKOTLPYHJ-IBGZPJMESA-N	428.529	2.444	30	50	IEEA	
CN(C)c1ccc(/C=N/NC(=N)S[C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1	19228162	PRERIIVEYVKJRU-FZJZADEZSA-N	439.497	2.374	30	50	IEEA	
CC/C(C)=N/Oc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1	6183530	ZENVVUFHPMHDII-LSHDLFTRSA-N	441.901	2.266	30	50	IEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cnc(C(F)(F)F)c2)c1	1875350109	BASQZZUTCOLNNZ-UHFFFAOYSA-N	437.197	2.041	30	50	IEEA	
C[C@H](Oc1ccccc1C#N)C(=O)NC1CC(NC(=O)[C@H](C)Oc2ccccc2C#N)C1	2325706954	UARZZERWXGNDGJ-MVYVIFSASA-N	432.480	2.428	30	50	IEEA	
CSCCC/N=C(/NC[C@@H](C)N1CCOCC1)[C@H](C#N)C(=O)Nc1ccccc1F	225504983	RCHKJAXFBVJVTC-SJORKVTESA-N	435.569	2.366	30	50	IEEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)[C@@H]2COc3ccc(F)cc32)c1	1875350412	LVMXDZMORPHQGM-CQSZACIVSA-N	425.235	2.441	30	50	IEEA	
COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccc(F)cc1F	169992888	CTHJPTSKLMLUCQ-UHFFFAOYSA-N	426.250	2.468	30	50	IEEA	in-vitro
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCC(=O)O)C(=O)[C@@]12C	253410274	NDECAKZQMZKBRI-LJJIPZOBSA-N	443.452	2.413	30	50	IEEA	biogenic
CC(C)(C#N)c1cc(N=c2[nH]c(N3CCC[C@@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C#N)c1	2325865196	RJTDRNOTQRMDCY-QGZVFWFLSA-N	446.559	2.271	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC	4765724	GSYGUCCAFNGZAZ-YHBQJITHSA-N	443.496	2.498	30	50	IEEA	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@](C)(C#N)CN(C)C	239636995	BIDZULMWDPJFJH-JOCHJYFZSA-N	442.541	2.020	30	50	IEEA	
C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1	2671175	LZJFJMWUEXKEGX-UHFFFAOYSA-N	426.545	2.089	30	50	IEEA	
N#CC1(CS(=O)(=O)N2CC[C@](c3nc(-c4ccccn4)no3)(C(F)(F)F)C2)CC1	952894507	RHHIDESURHLYOE-INIZCTEOSA-N	427.408	2.271	30	50	IEEA	
N#Cc1cccc2c1CCCN2C(=O)Nc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O	2325901702	USHDWSFVFDBCGA-FQEVSTJZSA-N	443.463	2.304	30	50	IEEA	
COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C	5917387	SPRMCPPHWRWAPT-DNTJNYDQSA-N	449.309	2.296	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c(C)c1	17044547	WAVWFXGFQUQDKZ-OAQYLSRUSA-N	437.496	2.309	30	50	IEEA	
N#Cc1c(CCCNC(=O)[C@@H]2CC=CC[C@H]2C(=O)NC2CC2)nn(-c2ccccc2)c1N	253430869	GCKZJDUKFUGFHF-RTBURBONSA-N	432.528	2.236	30	50	IEEA	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	18219359	HSGIBEKALQPYQS-QGZVFWFLSA-N	425.485	2.302	30	50	IEEA	
N#Cc1ccc(S(=O)(=O)NC(=O)c2ccnc(-n3cccn3)c2)cc1Br	790842320	VDMYFUQYSSMWNQ-UHFFFAOYSA-N	432.259	2.020	30	50	IEEA	
CCn1cnc2c(Nc3cccc(C#N)c3)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc21	170621900	AVILMPYBZIPLEV-GOSISDBHSA-N	446.515	2.289	30	50	IEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H]3CCCO3)C(=O)[C@@]12C	253409424	LUQKZWLXWNRWMZ-IOHINAGISA-N	427.453	2.337	30	50	IEEA	biogenic
N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCC(S(=O)(=O)N2CCOCC2)CC1	1857798746	YYRBFBLYAPGMSA-UHFFFAOYSA-N	436.921	2.497	30	50	IEEA	
COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)C3=CC(=O)CC(C)(C)O3)C2)CC1	55153482	DLCGYCKAFGWQDW-GOSISDBHSA-N	427.545	2.460	30	50	IEEA	
Cc1nn(C)c(Cl)c1/C=C/C(=O)NCC#CCNC(=O)/C=C/c1c(C)nn(C)c1Cl	2325733792	DRFPTLSZHDDZPB-FIFLTTCUSA-N	449.342	2.040	30	50	IEEA	
C=CCNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	2931092	GCIYHZZHTHMIDV-UHFFFAOYSA-N	435.458	2.110	30	50	IEEA	
CC(C)C[C@H](C(=O)OCC(=O)NC1(C#N)CCCCC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	242317052	YWYARSAMBINDBC-KZNAEPCWSA-N	429.517	2.238	30	50	IEEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)[C@@H]1C[C@@H]31	253387514	BJUZHLVXPFXLHR-UEJOUIQGSA-N	432.230	2.450	30	50	IEEA	
CC(=O)O[C@H]1CC[C@]2(C=O)[C@@H]3CC[C@]4(C)C[C@H](C5=CC(=O)OC5)C[C@]4(O)[C@H]3CC[C@@]2(O)C1	253507457	ZHKLYQHCORJNSY-UHXZJVTMSA-N	446.540	2.469	30	50	IEEA	biogenic
C=CCN(CC(=C)Br)C(=O)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1	2325819571	JIZCNELLHDJUOV-UHFFFAOYSA-N	438.297	2.033	30	50	IEEA	
N#CC1(Cc2cn(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)CCCCC1	1875356757	WOBLTZWZIHLDHO-IBGZPJMESA-N	432.484	2.045	30	50	IEEA	
CN(CC(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1	6574659	XHBUNPGCMUVOLL-UHFFFAOYSA-N	442.453	2.232	30	50	IEEA	aggregator
COC(=O)[C@@H](NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1ccccc1	12417388	KAORSIRPTDKTBL-IBGZPJMESA-N	434.477	2.431	30	50	IEEA	
CC(=O)Nc1ccc([C@H](O)/C(=N\NC(N)=S)c2nc3ccc(Cl)cc3nc2O)cc1	5398656	VJVZKOODAXASNT-HAWKZNDISA-N	444.904	2.218	30	50	IEEA	
N#Cc1cccc2c1CCN(S(=O)(=O)c1ccsc1C(=O)NC[C@H]1CCCCN1)C2	1875305125	HSXBJPMBFDMCGX-QGZVFWFLSA-N	444.582	2.239	30	50	IEEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccccc2F)cc1	22800600	KNFMKWTZKKJDRA-NRFANRHFSA-N	439.487	2.318	30	50	IEEA	
N#C[C@@H]1C(=O)N=C(N2CCN(c3ccccc3)CC2)NC12CCN(Cc1ccccc1)CC2	16652398	BBFOMBWDGLUODL-HSZRJFAPSA-N	442.567	2.469	30	50	IEEA	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2nc3ccccc3s2)C1=O	100543982	QIXAHCGRIZKPTF-XSFVSMFZSA-N	425.455	2.463	30	50	IEEA	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	3875481	YNDXUCZADRHECN-JNQJZLCISA-N	434.504	2.419	30	50	IEEA	biogenic,investigational
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OC(=O)c1ccccc1	15857408	SOZDYVYYARDEMD-XYHOIZSOSA-N	427.438	2.311	30	50	IEEA	
C#CCN(C)CCCNC(=O)N1CC[C@@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1	952894917	UXLCGISVGHHBJD-LJQANCHMSA-N	436.438	2.302	30	50	IEEA	
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cccc(OC)c1OC)C2	14749245	AGQICXHDPQBDLY-SFHVURJKSA-N	440.544	2.206	30	50	IEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3882068	AKUJBENLRBOFTD-RPRRAYFGSA-N	434.504	2.467	30	50	IEEA	biogenic,in-man
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1	257345476	POPFMWWJOGLOIF-VUGKBEEXSA-N	436.520	2.499	30	50	IEEA	
CCOC(=O)c1sc(N/N=C2\C(=O)N(c3ccccc3)N=C2N)c(C(=O)OCC)c1C	2680202	QATCFYALLKUORE-HMAPJEAMSA-N	443.485	2.497	30	50	IEEA	
N#Cc1c(CCCNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)NC2CC2)nn(-c2ccccc2)c1N	253430855	GCKZJDUKFUGFHF-MOPGFXCFSA-N	432.528	2.236	30	50	IEEA	
N#Cc1cccc2c1CCCN2C(=O)Nc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O	2325901703	USHDWSFVFDBCGA-HXUWFJFHSA-N	443.463	2.304	30	50	IEEA	
Cc1c(NC(=O)[C@@H]2CCC(=O)N2Cc2cccc(C#N)c2)c(=O)n(-c2ccccc2)n1C	170608127	QFQXGDMXGWAGJG-FQEVSTJZSA-N	429.480	2.486	30	50	IEEA	
C#CCOc1c(Br)cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCC	9234699	PVGRLKZKJRQLIS-AATRIKPKSA-N	436.218	2.315	30	50	IEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCC(=O)O)C(=O)[C@]12C	218524551	GRSFRYUXQZOMIM-RCJYHZQCSA-N	429.425	2.023	30	50	IEEA	biogenic
CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(/C)Cl)cc1	5921132	RHMFVQDGCBRQCY-LNOVBOODSA-N	430.896	2.421	30	50	IEEA	
C=C(C)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)[C@@H](C)[C@H](C)S(C)(=O)=O	460944767	SLBDLGWYSBXPFA-GJZGRUSLSA-N	444.561	2.026	30	50	IEEA	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1	6328124	NGAGBHFZPWTACI-YODDIOPGSA-N	447.494	2.159	30	50	IEEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cnn(C)c3)C(=O)[C@@]12C	253395599	AMLWFCFREPJGOD-LJJIPZOBSA-N	437.452	2.092	30	50	IEEA	biogenic
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1	257345475	POPFMWWJOGLOIF-UZDQSNPGSA-N	436.520	2.499	30	50	IEEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OCC(N)=O)cc1	20135485	IDXLDVKGCNEHIM-LJQANCHMSA-N	443.525	2.142	30	50	IEEA	
COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	20028859	WSZNBFUYUJICLM-JOCHJYFZSA-N	440.496	2.447	30	50	IEEA	
COc1ccc(OC)c(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(OC)c(OC)c2)c1	19644512	AINBMLNTLNCNAX-UUYOSTAYSA-N	446.485	2.424	30	50	IEEA	
Cc1cc(C#N)cnc1C(=O)N1CCC([S@](C)(=O)=NC(=O)Cn2cc(Cl)cn2)CC1	2332238758	KFTUCTRGAYMFAG-PMERELPUSA-N	448.936	2.041	30	50	IEEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1	4761919	VDDZWWJCBWYEOA-VIZZQPHQSA-N	443.496	2.498	30	50	IEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](F)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	257356923	LCPNGLRHGATCBG-ASXZRAESSA-N	438.467	2.024	30	50	IEEA	
Cc1ccc(S(=O)(=O)OCC[C@H]2CN(C(=O)OC(C)(C)C)CCS2(=O)=O)cc1	263623808	KWQFKZMKTBPUSQ-INIZCTEOSA-N	433.548	2.125	30	50	IEEA	
CCOc1ccc(/C=c2/sc(=C(C#N)C#N)n(-c3ccc(OC)nc3)c2=O)cc1OCC	1875253248	DAXKIZSGAPGTMK-RGVLZGJSSA-N	448.504	2.127	30	50	IEEA	
COc1cnc(N=C(O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)nc1	328589821	AZAYSKQEMYXCRV-UHFFFAOYSA-N	436.490	2.191	30	50	IEEA	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	254743435	AKUJBENLRBOFTD-UAACKJFZSA-N	434.504	2.467	30	50	IEEA	
Brc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	4119291	ONZQESIKAYYVBB-KGENOOAVSA-N	447.337	2.358	30	50	IEEA	
C#Cc1cccc(C(=O)N2CCc3c(C(=O)NCCC(C)C)c(OC)cc(=O)n3CC2)c1	12035749	XRXNRCWHZDBNKV-UHFFFAOYSA-N	435.524	2.313	30	50	IEEA	
C#CCN(Cc1ccco1)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CCOC)C1=O	12037852	KJVHEIQGAAAKNM-HSZRJFAPSA-N	426.444	2.114	30	50	IEEA	
N#Cc1c(F)cccc1-n1ccc(=NC(=O)NC2CCN(C(=O)c3ccncc3)CC2)[nH]1	1875262671	XSFRPYZNKLITTL-UHFFFAOYSA-N	433.447	2.126	30	50	IEEA