smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cccc(/C=N/n2nnc3sc(-c4ccccc4)cc3c2=O)c1	1036390	PJMUGUQPIBLFKS-UDWIEESQSA-N	362.414	3.411	30	30	FGEC	
CON=C(C)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	254479909	OLABTGXLCHXHHW-SECBINFHSA-N	350.728	3.333	30	30	FGEC	
CCCCCCCCCCCCOC(=O)C[C@@](O)(CC(=O)O)C(=O)O	100051566	WEKLUCWCJWZVGP-SFHVURJKSA-N	360.447	3.131	30	30	FGEC	
COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@@H](C(C)(C)O)C2	13461252	PUJSPQKGZNTZCR-AHKGRUIUSA-N	370.401	3.077	30	30	FGEC	biogenic,in-vitro
COC(=O)c1cnc(N/N=C\c2cccc(Cl)c2)nc1C(F)(F)F	33382131	GEOFGBTYOSDLGZ-IOXNKQMXSA-N	358.707	3.381	30	30	FGEC	
CN(C)C=CC(=O)C(Cc1c(Cl)cccc1Cl)C(=O)C=CN(C)C	2265279105	BJMWOURLXHZUTR-UHFFFAOYSA-N	369.292	3.441	30	30	FGEC	
CN1c2ccsc2C(=O)/C(=C\Nc2ccccc2Cl)S1(=O)=O	4697014	JERZAQZZGXUWLW-XYOKQWHBSA-N	354.840	3.317	30	30	FGEC	
CSc1noc(-c2ccc(S(=O)(=O)N3CCCCC3)s2)c1C#N	36048351	PQIGFXPFSQGORF-UHFFFAOYSA-N	369.493	3.171	30	30	FGEC	
CC1(C)OB(C2=CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)OC1(C)C	195921201	SFMBJCGZJSRRNF-CVEARBPZSA-N	353.227	3.144	30	30	FGEC	
O=P(O)(O)OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1	34064277	JYHYNWDPSMBHNH-UHFFFAOYSA-N	371.373	3.139	30	30	FGEC	
NC(=S)NN=Cc1cc([N+](=O)[O-])ccc1SCc1cccs1	1082839289	JMMMDVHLBQYNRG-UHFFFAOYSA-N	352.466	3.116	30	30	FGEC	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)c([N+](=O)[O-])c12	255964185	BEPHXQCZXDYFBG-AFTNEDFKSA-N	369.421	3.081	30	30	FGEC	
O=C1CS/C(=N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)N1	5647851	WAPONQBNNBVTBP-RGVLZGJSSA-N	361.430	3.092	30	30	FGEC	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O	135619590	UMKWAIKMRBAVPM-JRXMGOECSA-N	350.405	3.120	30	30	FGEC	
CN1CC[C@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1	213573342	SFNSLLSYNZWZQG-QFBILLFUSA-N	374.448	3.392	30	30	FGEC	
CC(=NNS(=O)(=O)c1ccc(C)cc1)c1cccc(Br)c1	254475242	NFIMDMPKBKXVCH-UHFFFAOYSA-N	367.268	3.460	30	30	FGEC	
CC(=O)/C(=C\Nc1cc(C)nc(C)n1)S(=O)(=O)c1ccc(Cl)cc1	100219154	GBGURCRXAPXCOJ-OQLLNIDSSA-N	365.842	3.063	30	30	FGEC	
Cc1ccccc1NC(=O)C[N+](C)(C)CC(=O)Nc1c(C)cccc1C	2038042	FOQKGOMFQLLBOJ-UHFFFAOYSA-O	354.474	3.265	30	30	FGEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ON1C(=O)CCC1=O	1048757	MATWXSSLHKTADH-UHFFFAOYSA-N	369.160	3.178	30	30	FGEC	
C/C(Cc1ncn(-c2cc(C)on2)n1)=N\OC(=O)Nc1ccc(Cl)cc1	1049004	PMESTAPKHLWNIX-UFFVCSGVSA-N	374.788	3.384	30	30	FGEC	
CC(C)=CC[C@H](O)[C@]1(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1CC=C(C)C	114649206	LOONUJJGHHFUCE-WJPUGNRLSA-N	364.482	3.417	30	30	FGEC	
CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1[C@H]2c1ccccc1	44138281	AEUWAHNOVHPROW-FQEVSTJZSA-N	372.424	3.366	30	30	FGEC	
CC#C[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@]45CC6(CC[C@]4(O5)C3=CC[C@@]21C)OCCO6	2111321	NRUIWWWJNIPUBD-RCTWXTJYSA-N	370.489	3.332	30	30	FGEC	in-vitro
Cc1ccc(S(=O)(=O)OCC[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1	888084687	AYPWVFWZKGMMCT-OAHLLOKOSA-N	369.483	3.347	30	30	FGEC	
COc1ccc(-c2c(Br)sc(S(C)(=O)=O)c2C#N)cc1	1037680	CTEIMDUNKDYQOY-UHFFFAOYSA-N	372.265	3.461	30	30	FGEC	
COc1ccc(OC)c(NC=Cc2nccc3c2cnc2c(C#N)cnn23)c1	2265279142	OLPIPKHHXKAGAL-UHFFFAOYSA-N	372.388	3.249	30	30	FGEC	
CN(C)c1ccnc(-n2cccc2C=NOCc2cccc(F)c2)c1C#N	254766301	MIZNXZZZCKYEEO-UHFFFAOYSA-N	363.396	3.500	30	30	FGEC	
N/C(Cn1ccc(C(F)(F)F)n1)=N\OC(=O)Nc1ccc(Cl)cc1	4324193	MPPOKABGOLKOQS-UHFFFAOYSA-N	361.711	3.076	30	30	FGEC	
Cc1nc2c(cnn2-c2ccccc2)c(=O)n1/N=C/c1ccc(Cl)cc1	1036154	DVSXSKUPAHZUFC-SRZZPIQSSA-N	363.808	3.426	30	30	FGEC	
COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)OC(C)(C)[C@H](O)C2	95099548	QEQFJQHKUGWUJK-AHKGRUIUSA-N	370.401	3.077	30	30	FGEC	biogenic,in-vitro
CCCCCCCCCc1ccc(OC[C@@H](O)COC[C@H](O)CO)cc1	111889467	NPQZNYMAMRLSCW-UXHICEINSA-N	368.514	3.089	30	30	FGEC	
Oc1ccc(Br)cc1/C=N/NC(=S)N[C@H]1C[C@H]2CC[C@H]1C2	102923082	FJOVOJOMPBZIEX-VVFDIHBJSA-N	368.300	3.141	30	30	FGEC	
CCCCCC/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CC[C@H](O)C(=O)O)C[C@@H]21	223574474	JHLWYTORBVCOCO-GFLYKTAISA-N	352.471	3.409	30	30	FGEC	
COc1ccc(NC(C)=O)c(/N=C/c2cc(OC)c(OC)c(OC)c2)c1	1026645	KUXZOUNUMVCWIX-RGVLZGJSSA-N	358.394	3.430	30	30	FGEC	
COC(=O)C(=NNc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1	1080680516	NJQOTXPCVNNPQK-UHFFFAOYSA-N	366.826	3.021	30	30	FGEC	
Cc1ccc(-n2cnc(N=CN3CCOCC3)c2C(=O)c2ccccc2)cc1	254295033	UCDKLMTYEDPEMY-UHFFFAOYSA-N	374.444	3.404	30	30	FGEC	
CC(C)(C)OC(=O)N1CCc2cccc(B3OC(C)(C)C(C)(C)O3)c2C1	203642208	CEQIXYVDJQBWQH-UHFFFAOYSA-N	359.275	3.279	30	30	FGEC	
CC(C)(C)OC(=O)N1CC[C@H](OS(=O)(=O)c2ccc(Cl)cc2)C1	381087358	VNTOLUIPFJFHOS-LBPRGKRZSA-N	361.847	3.055	30	30	FGEC	
N#C/C(=N\Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1cccs1	1037631	ZRHBALBMGAZGOA-YBFXNURJSA-N	359.354	3.490	30	30	FGEC	
N/C(=N\OC(=O)c1ccc(OCC(F)(F)F)nc1)c1cccc(Cl)c1	4394711	NONPWYAPWDIQKR-UHFFFAOYSA-N	373.718	3.153	30	30	FGEC	
CCCCCCCCCCCCOC(=O)[C@@H](CC(=O)O)S(=O)(=O)O	100093435	QAILABCGXUUVHT-CQSZACIVSA-N	366.476	3.182	30	30	FGEC	
CC(C)=CC[C@H](O)[C@@]1(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@H]1CC=C(C)C	114649662	LOONUJJGHHFUCE-LDBYXDLTSA-N	364.482	3.417	30	30	FGEC	
COC(=O)c1ccccc1Sc1c(C=NO)c(C(F)(F)F)nn1C	254825262	BQXIABVJFVJDBS-UHFFFAOYSA-N	359.329	3.185	30	30	FGEC	
CCCc1cc(=O)[nH]c(N/C(N)=N/c2cc(C(F)(F)F)ccc2Cl)n1	18155878	INXFSVLQUPPSAF-UHFFFAOYSA-N	373.766	3.453	30	30	FGEC	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(OC(F)F)cc2)cc1	1034654	GTPJBRRKWSYSNI-UHFFFAOYSA-N	356.350	3.311	30	30	FGEC	
CC(C)(C)OC(=O)N(Cc1ccc(/C(N)=N/O)cc1)C(=O)OC(C)(C)C	2525374	CYEMOTKIAPIETE-UHFFFAOYSA-N	365.430	3.453	30	30	FGEC	
C=CCCCn1nc(C(=O)N[C@H](C(=O)OC)C(C)(C)C)c2ccccc21	2265384850	LWOCBHBFWNGPGM-QGZVFWFLSA-N	357.454	3.320	30	30	FGEC	
CCOC(=O)c1noc(C)c1C(=O)CSc1nc(C)c(C)c(C)c1C#N	1047795	QCYJEALRRBMEJF-UHFFFAOYSA-N	373.434	3.327	30	30	FGEC	
Cc1ccc(OS(=O)(=O)c2ccc(C#N)cc2)c(Br)c1	4321638	MKYRAJQZOZTRSE-UHFFFAOYSA-N	352.209	3.397	30	30	FGEC	
CNC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C	2265351306	CQGUSUPQVIPBHR-YSPUNWRCSA-N	359.510	3.097	30	30	FGEC	
CCOC(=O)c1c(C)c2c(/N=C\N(C)C)ncnc2n1-c1ccccc1	13234116	OKZHJDBUVVJQKS-UUYOSTAYSA-N	351.410	3.127	30	30	FGEC	
CC(CCS(=O)(=O)c1ccccc1)=NOCc1ccc([N+](=O)[O-])cc1	254420825	WYXLFWAGXWJCPM-UHFFFAOYSA-N	362.407	3.351	30	30	FGEC	
CCCCCCCCCc1ccc(OC[C@H](O)COC[C@@H](O)CO)cc1	111889471	NPQZNYMAMRLSCW-VQTJNVASSA-N	368.514	3.089	30	30	FGEC	
O=C(NO)c1ccc2c(c1)CC[C@@]1(CCCN(Cc3ccccc3)C1=O)C2	585164144	PRTQLYSHPNDHIG-QFIPXVFZSA-N	364.445	3.103	30	30	FGEC	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)c([N+](=O)[O-])c12	255964186	BEPHXQCZXDYFBG-LROULRCXSA-N	369.421	3.081	30	30	FGEC	
CCCCC1=C(C)C(=O)[C@@](C)(CN2c3ccccc3[C@]3(O)CCO[C@H]23)C1=O	1546065	XPVQXXLKOCZMGG-BHDDXSALSA-N	369.461	3.105	30	30	FGEC	
CCN(CC)c1ccc(/N=N/c2nc(C#N)c(C#N)[nH]2)c(NC(C)=O)c1	5114762	AMIQZHJEWZUYNL-WCWDXBQESA-N	350.386	3.373	30	30	FGEC	
CC1(C)CC(=O)C(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)C1	4322650	WVVQIEPYXWBSTJ-UHFFFAOYSA-N	357.288	3.340	30	30	FGEC	
CCCCCCCC[C@@H](CCC)OC(=O)[C@H](CC(=O)O)S(=O)(=O)O	100049844	YNFYEVOHGOCXPX-KGLIPLIRSA-N	366.476	3.180	30	30	FGEC	
COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)C[C@H](O)C(C)(C)O2	14557891	GUQGMEWOCKDLDE-YOCVDRLZSA-N	370.401	3.077	30	30	FGEC	endogenous,in-man
N/C(=N\OC(=O)c1csc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1	4389953	PTANEBORNOOQIU-UHFFFAOYSA-N	359.285	3.152	30	30	FGEC	
N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(-c2csnn2)cc1	4389503	IRZMPFFDEPTRAY-UHFFFAOYSA-N	358.810	3.336	30	30	FGEC	
CCCCCCCC[C@H](CCC)OC(=O)[C@H](CC(=O)O)S(=O)(=O)O	100049847	YNFYEVOHGOCXPX-KBPBESRZSA-N	366.476	3.180	30	30	FGEC	
C[C@H](CC(=O)Oc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1	1034980	SLUROWOARWLGOQ-GFCCVEGCSA-N	363.822	3.370	30	30	FGEC	
C=CCOC(=O)c1cc(Cc2ccc(N)c(C(=O)OCC=C)c2)ccc1N	33852230	UPLSPVXIVFOSPK-UHFFFAOYSA-N	366.417	3.127	30	30	FGEC	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(=S)NCc3ccco3)o2)cc1	1041816	SBGNCLAXPFICCI-YBFXNURJSA-N	370.390	3.446	30	30	FGEC	
COc1cccc(CON=Cc2cccn2-c2nccc(OC)c2C#N)c1	254320841	VUUFIHVJPQHGNJ-UHFFFAOYSA-N	362.389	3.312	30	30	FGEC	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)c([N+](=O)[O-])c12	255964188	BEPHXQCZXDYFBG-XBMZAUBUSA-N	369.421	3.081	30	30	FGEC	
CCCCCCCCCc1ccc(OC[C@H](O)COC[C@H](O)CO)cc1	111889463	NPQZNYMAMRLSCW-WOJBJXKFSA-N	368.514	3.089	30	30	FGEC	
N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1c(Cl)cccc1Cl	4322588	MHJWIQPLVUTQDJ-UHFFFAOYSA-N	354.149	3.379	30	30	FGEC	
CN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)c(Cl)c2)S1(=O)=O	4696963	NIEAHSHGCLRLCR-OQLLNIDSSA-N	366.801	3.395	30	30	FGEC	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccco1	1032641	WKUTYGPYHKFHEM-BLVKFPJESA-N	353.374	3.407	30	30	FGEC	
CCOc1ccc(/C=N/NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@H]23)cc1	252427879	JELVGAHNVHSJON-FWKIXEPRSA-N	355.507	3.484	30	30	FGEC	
COc1ccc(/C=N/CCNc2nccc(C(F)(F)F)n2)cc1OC	4299393	IOBKNNBPQGGQLH-KEBDBYFISA-N	354.332	3.044	30	30	FGEC	
CCNC(=O)O/N=C(\C)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C	36047527	JUTDWNLUHMNYOZ-AUEPDCJTSA-N	369.347	3.373	30	30	FGEC	
CN(C)C=NC(=O)[C@H](c1ccccn1)c1ncc(C(F)(F)F)cc1Cl	725274126	ZGVSQFYIRSIIAT-CYBMUJFWSA-N	370.762	3.397	30	30	FGEC	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@H]12	96029738	GSLOLTKGVZFNKZ-ZOFHRBRSSA-N	366.479	3.482	30	30	FGEC	
CC(C)=CC[C@H](O)[C@@]1(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@@H]1CC=C(C)C	114647898	LOONUJJGHHFUCE-HZUJVAHNSA-N	364.482	3.417	30	30	FGEC	
Cn1nc(C(C)(C)C)cc1C(=O)O/N=C(\N)c1ccc(C(F)(F)F)cc1	4394909	IWPGVMSYENTKHI-UHFFFAOYSA-N	368.359	3.214	30	30	FGEC	
CN1CC[C@H](NC(=O)Nc2ccc(C#N)cc2)C[C@H]1c1nc2ccccc2[nH]1	301055014	SFNSLLSYNZWZQG-LPHOPBHVSA-N	374.448	3.392	30	30	FGEC	
CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1[C@@H]2c1ccccc1	44138285	AEUWAHNOVHPROW-HXUWFJFHSA-N	372.424	3.366	30	30	FGEC	
Cc1nn(-c2ccccc2)cc1/C=N/n1c(-c2ccncc2)n[nH]c1=S	1035377	SZOUIAGQAFOVIS-RGVLZGJSSA-N	361.434	3.379	30	30	FGEC	
CNC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C	2265351304	CQGUSUPQVIPBHR-LXWKMDSHSA-N	359.510	3.097	30	30	FGEC	
CCCCCCCCCCCC1=NC(COCCO)(COCCO)CO1	111900485	LVTVNBZPWLZHIS-UHFFFAOYSA-N	373.534	3.093	30	30	FGEC	
Cc1cc(Cl)ccc1NC(=O)CSc1nnc(/N=C/N(C)C)s1	4300450	XVPOOZYJBIPHPZ-LZYBPNLTSA-N	369.903	3.452	30	30	FGEC	
CC[C@@H](C)C(=O)C/C(C)=C/C[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	223771558	AQCZPVPLUKWVEO-PZKZJRIJSA-N	372.417	3.106	30	30	FGEC	
COc1ccc(C=CC(=O)Nc2ccc(CC#N)cc2)c(OC)c1OC	2265279673	QRMKBVYJLRCIIZ-UHFFFAOYSA-N	352.390	3.430	30	30	FGEC	
Cc1cc(C(=O)O/N=C(\N)c2cccc(C(F)(F)F)c2)nn1C(C)(C)C	4394896	UQQCALNNEPUJBT-UHFFFAOYSA-N	368.359	3.443	30	30	FGEC	
CC(C)N(C(C)C)P(OCCC#N)OCCCNC(=O)C(F)(F)F	43163757	AOAXRHUQUZSDAX-UHFFFAOYSA-N	371.340	3.348	30	30	FGEC	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	215157685	IOPBGRHISQTQKP-IGGDMHLHSA-N	360.406	3.103	30	30	FGEC	
CCCCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C	95828837	BVEBFAGNKHKOOC-UHFFFAOYSA-N	366.531	3.204	30	30	FGEC	
CN1c2ccsc2C(=O)/C(=C/Nc2cccc(Cl)c2)S1(=O)=O	1038187	BVZQMRRTNYIMRH-WQLSENKSSA-N	354.840	3.317	30	30	FGEC	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(Cl)=CC(=O)C[C@H]1C	32250503	ZARJFOZMHNKHAD-QZTNRIJFSA-N	357.189	3.403	30	30	FGEC	
COc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1cnn2C(=O)OC(C)(C)C	1565503666	DKDAJIHRYPEXLY-UHFFFAOYSA-N	374.246	3.127	30	30	FGEC	
O=C(/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F)c1cccs1	4394614	BMUFRUAECSUHHK-ODLFYWEKSA-N	371.296	3.439	30	30	FGEC	
CCOC(=O)c1ccc(N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1	4344506	RQZBOOAUNVWWGL-UDWIEESQSA-N	358.394	3.335	30	30	FGEC	
C#CCSc1nc(=O)c2cccnc2n1-c1ccc(Br)cc1	3137688	LMBUXOKEBACXSL-UHFFFAOYSA-N	372.247	3.269	30	30	FGEC	
CCCCCCCCCc1ccc(OC[C@@H](O)COC[C@@H](O)CO)cc1	111889474	NPQZNYMAMRLSCW-PMACEKPBSA-N	368.514	3.089	30	30	FGEC	
CCNC(=O)ON=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	254713693	NZCLVOGEFQVXAU-LLVKDONJSA-N	350.331	3.263	30	30	FGEC	
COC(=O)c1noc(C)c1/C(C)=N/OC(=O)Nc1ccc(Cl)cc1	1047831	WQVFJSMCTLIWCV-QGMBQPNBSA-N	351.746	3.396	30	30	FGEC	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccco1	1032642	WKUTYGPYHKFHEM-HXPMCKFVSA-N	353.374	3.407	30	30	FGEC	
CCCCCCCC[C@@H](CCC)OC(=O)[C@@H](CC(=O)O)S(=O)(=O)O	100049848	YNFYEVOHGOCXPX-ZIAGYGMSSA-N	366.476	3.180	30	30	FGEC	
COCCn1cccc1/C=C1\SC(Nc2ccccc2)=C(C(=O)O)C1=O	1772715450	HDSISAHKKHRSNF-QINSGFPZSA-N	370.430	3.200	30	30	FGEC	
N/C(=N/OC(=O)c1ccc(Cl)cc1Cl)[C@@H]1COc2ccccc2O1	13466364	CQGRWXHGAHWOFI-AWEZNQCLSA-N	367.188	3.262	30	30	FGEC	
N/C(=N\OC(=O)[C@H]1CCc2ccccc2O1)c1ccc(C(F)(F)F)cc1	4324035	CGJAFDRPJGDCQC-OAHLLOKOSA-N	364.323	3.263	30	30	FGEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2CCCCN2C(=O)OC(C)(C)C)cc1	59687090	BBFOKIKJJJMPRC-HNNXBMFYSA-N	369.483	3.490	30	30	FGEC	
COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)OC(C)(C)[C@@H](O)C2	95099549	QEQFJQHKUGWUJK-YOCVDRLZSA-N	370.401	3.077	30	30	FGEC	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N/N=C(/S)Nc2ccc(Cl)cc2)cc1	13657873	FFMMYVDGNLDDBJ-UHFFFAOYSA-N	355.872	3.240	30	30	FGEC	
CCNC(=O)ON=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	254713694	NZCLVOGEFQVXAU-NSHDSACASA-N	350.331	3.263	30	30	FGEC	
Cc1c(C(=O)O/N=C/c2ccccc2)sc2nc(C(F)(F)F)nn12	1032036	YRBRVCQPRILSMD-CNHKJKLMSA-N	354.313	3.309	30	30	FGEC	
OC/C(I)=C\[C@](F)(OC(F)(F)F)C(F)(F)F	36533732	FXPCHKRRLLUOSG-REJIZHKJSA-N	367.986	3.062	30	30	FGEC	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccco1	1032640	WKUTYGPYHKFHEM-CWTRNNRKSA-N	353.374	3.407	30	30	FGEC	
CN(C)C(=O)c1ccc2c(c1)C(=O)/C(=C1\Nc3ccccc3C=C1O)C2=O	103712255	UZSOYNKEVRNZHX-ZCXUNETKSA-N	360.369	3.046	30	30	FGEC	
CC1(C)OB(C2=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)OC1(C)C	215592912	SFMBJCGZJSRRNF-HOTGVXAUSA-N	353.227	3.144	30	30	FGEC	
N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(OCC(F)(F)F)nc1	4394701	FHFNHIVNDNIAPE-UHFFFAOYSA-N	373.718	3.153	30	30	FGEC	
CCOc1ccc(/C=N/NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@@H]32)cc1	252427880	JELVGAHNVHSJON-GROZIVHVSA-N	355.507	3.484	30	30	FGEC	
COc1ccc(NC(=S)N/N=C/c2ccc(N(C)CCC#N)cc2)cc1	3131674	VUEULRNTDJKNJU-KGENOOAVSA-N	367.478	3.366	30	30	FGEC	
Cc1ccc(/C(N)=N/OC(=O)c2cncc(C#Cc3ccccc3)c2)cc1	4363108	IFTFYJTVSDNMKI-UHFFFAOYSA-N	355.397	3.267	30	30	FGEC	
O=C1CC(=S)SC(S)=C1[C@@H]1C(=O)CC(=S)SC1=S	111896623	OMLAZTBGQFDFOE-ZETCQYMHSA-N	350.558	3.138	30	30	FGEC	
N/C(=N/OC(=O)c1ccc(Cl)cc1Cl)[C@H]1COc2ccccc2O1	13466366	CQGRWXHGAHWOFI-CQSZACIVSA-N	367.188	3.262	30	30	FGEC	
N#Cc1cccnc1N1CCN(C(=O)Nc2cccc3ccccc23)CC1	19880217	JZPRXSSRBFLZNF-UHFFFAOYSA-N	357.417	3.461	30	30	FGEC	
CC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@]45CC6(CC[C@]4(O5)C3=CC[C@@]21C)OCCO6	96030321	NRUIWWWJNIPUBD-WZZXNIEWSA-N	370.489	3.332	30	30	FGEC	biogenic,in-vitro
O=C1[C@H](C=NOCc2cccc(C(F)(F)F)c2)CCN1c1ncccn1	725274065	BLRUWPCGDIEQHR-ZDUSSCGKSA-N	364.327	3.051	30	30	FGEC	
C=CC/N=C(/S)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	13659192	CMFYJOVOYDSPRK-UHFFFAOYSA-N	364.824	3.348	30	30	FGEC	
COc1ccc(CNc2nc(-c3cccs3)c(C#N)c(=O)n2C)cc1	1043122	WJVNEYVQHMBYCX-UHFFFAOYSA-N	352.419	3.001	30	30	FGEC	
Cc1ccc(S(=O)(=O)OCC2(COC(=O)c3ccccc3)CC2)cc1	216769766	BYQPCTVKKOQNNN-UHFFFAOYSA-N	360.431	3.338	30	30	FGEC	
CN(C)/C=N/c1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1	15923521	JFDYZSOIOOLMNI-OMCISZLKSA-N	360.321	3.104	30	30	FGEC	
Cn1cc(C(=O)O/N=C(\N)c2ccc(C(C)(C)C)cc2)c(C(F)(F)F)n1	4323995	HWGOCFIRFNYTDJ-UHFFFAOYSA-N	368.359	3.214	30	30	FGEC	
C[C@@H]1[C@@H](c2ccccc2)O/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1C	4370880	ARQAYEHJJBQGSN-RJLNITCTSA-N	364.854	3.477	30	30	FGEC	
Clc1ccccc1Cn1nnc2c(N/N=C/c3cccs3)ncnc21	4335015	WKHSTFQQCLGWDL-DNTJNYDQSA-N	369.841	3.431	30	30	FGEC	
CON=Cc1c(C(F)(F)F)nn(C)c1Sc1ccccc1C(=O)OC	254626246	BQVDVGXPUPZLCT-UHFFFAOYSA-N	373.356	3.357	30	30	FGEC	
CC1(C)OB(C2=CC[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C2)OC1(C)C	215592865	SFMBJCGZJSRRNF-JKSUJKDBSA-N	353.227	3.144	30	30	FGEC	
S=C(N/N=C/c1[nH]ncc1Br)Nc1ccc(Cl)cc1	1043071	VTBFTOWBOOSSRT-GIDUJCDVSA-N	358.652	3.146	30	30	FGEC	
COc1ccc2nc(SCC(=O)Nc3cc(C)on3)c(C#N)cc2c1	1354599	OUVNMYSYRAQAHR-UHFFFAOYSA-N	354.391	3.142	30	30	FGEC	
CSc1nn(-c2ccccc2)cc1/C(N)=N/OC(=O)Nc1ccccc1	4362477	IMKBQEYYDJGRKV-UHFFFAOYSA-N	367.434	3.463	30	30	FGEC	
COc1ccc(/C(N)=N/OC(=O)c2ccccc2)cc1OC1CCCC1	4364268	FSALVIRWLGDVGC-UHFFFAOYSA-N	354.406	3.494	30	30	FGEC	
OC/C(I)=C\[C@@](F)(OC(F)(F)F)C(F)(F)F	36533733	FXPCHKRRLLUOSG-JBGILVFVSA-N	367.986	3.062	30	30	FGEC	
O=C1[C@@H](C=NOCc2ccc(Cl)cc2Cl)CCN1c1ncccn1	2265279472	MXMHGDBPNGSPRY-LLVKDONJSA-N	365.220	3.339	30	30	FGEC	
COCCCNC(=S)N/N=C/c1ccc(-c2ccc(OC)cc2)s1	3466888	BIBGVIDAMDYDFA-XDHOZWIPSA-N	363.508	3.258	30	30	FGEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C(\C)c1ccc(Br)cc1	4337449	JPQPBBDKIQHWBQ-RQZCQDPDSA-N	365.231	3.493	30	30	FGEC	
CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(=N)c(C#N)c1C	59897669	SFLZXISGRGZPLW-UHFFFAOYSA-N	351.193	3.015	30	30	FGEC	
O=C(O)CCCN=C1NC(=O)C(=Cc2ccccc2C(F)(F)F)S1	2265279134	LMQANTOWGZRIMT-UHFFFAOYSA-N	358.341	3.130	30	30	FGEC	
O=C1[C@H](C=NOCc2ccc(Cl)cc2Cl)CCN1c1ncccn1	2265279473	MXMHGDBPNGSPRY-NSHDSACASA-N	365.220	3.339	30	30	FGEC	
COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)C[C@@H](O)C(C)(C)O2	14557894	GUQGMEWOCKDLDE-AHKGRUIUSA-N	370.401	3.077	30	30	FGEC	endogenous,in-man
Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2	100242608	ZUCDYGYJQSHVOW-IGRMNIADSA-N	356.278	3.462	30	30	FGEC	
COc1ccc(NC(=S)N/N=C/c2coc3ccccc3c2=O)cc1	1042431	XKCPPEDYMDKFOP-VXLYETTFSA-N	353.403	3.122	30	30	FGEC	
N/C(=N\OC(=O)c1ccc(OCC(F)(F)F)nc1)c1ccc(Cl)cc1	13657228	LRIIYDKANAOJAW-UHFFFAOYSA-N	373.718	3.153	30	30	FGEC	
CC(C)(C)OC(=O)CCCCCCCCC(=O)ON1C(=O)CCC1=O	149405321	XEERYYHKUOCIQX-UHFFFAOYSA-N	355.431	3.056	30	30	FGEC	
Cc1onc(-c2cccc([N+](=O)[O-])c2)c1C(=O)ONC(=O)c1ccccc1	1048683	YUEQYCKBJRLXRW-UHFFFAOYSA-N	367.317	3.060	30	30	FGEC	
CN(C)C=NC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	3209807	OCQXZRQYZUXDPE-UHFFFAOYSA-N	372.265	3.299	30	30	FGEC	
N#CCCN(Cc1ccco1)S(=O)(=O)c1cccc(C(F)(F)F)c1	3046268	NFNJFEWMZHROKA-UHFFFAOYSA-N	358.341	3.403	30	30	FGEC	
C/C(=N\N=C(/N)SCc1cc(F)cc2c1OCOC2)c1ccc(C)nc1	4300514	NWJKAFHQESCQFV-WSDLNYQXSA-N	374.441	3.368	30	30	FGEC	
Oc1ccc(Br)cc1/C=N/NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2	102923080	FJOVOJOMPBZIEX-VNDCWHDFSA-N	368.300	3.141	30	30	FGEC	
CC(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2OS(C)(=O)=O)cc1	4342731	SKRXWBJKJDBQOD-RBUKOAKNSA-N	360.431	3.471	30	30	FGEC	
Cc1ccc(C(=O)/C(=C/N(C)C)c2nnnn2-c2ccc(Cl)cc2)cc1	4336846	ZIDQYESEYZQCBJ-ATVHPVEESA-N	367.840	3.410	30	30	FGEC	
CC1(C)OB(C2=CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C2)OC1(C)C	215592814	SFMBJCGZJSRRNF-HZPDHXFCSA-N	353.227	3.144	30	30	FGEC	
O=C1C(=Nc2ccc(Cl)cc2)c2ccccc2N1CN1CCOCC1	1082838531	CHRYYRGKVOLNIF-UHFFFAOYSA-N	355.825	3.097	30	30	FGEC	
O=C(NO)c1ccc2c(c1)CC[C@]1(CCCN(Cc3ccccc3)C1=O)C2	585164143	PRTQLYSHPNDHIG-JOCHJYFZSA-N	364.445	3.103	30	30	FGEC	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C#Cc2ccccc2)s1	1030656	WTZAGYJNZXWXDR-GOSISDBHSA-N	366.442	3.339	30	30	FGEC	
Cc1ccccc1C(=O)/C(=C/N(C)C)c1nnnn1-c1ccc(Cl)cc1	33363368	APLBMDPEEFUGEB-ATVHPVEESA-N	367.840	3.410	30	30	FGEC	
Cc1nc(-c2ccccc2)sc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])o1	4394499	OVTXLOWLWZSRDO-UHFFFAOYSA-N	372.362	3.097	30	30	FGEC	
N#C[C@]1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240430	FPDZCXPHBLZNKY-OAQYLSRUSA-N	362.385	3.236	30	30	FGEC	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)c([N+](=O)[O-])c12	255964187	BEPHXQCZXDYFBG-MEGQDDJESA-N	369.421	3.081	30	30	FGEC	
N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2	4322426	UMVYMGQYUFWUCQ-UHFFFAOYSA-N	353.161	3.199	30	30	FGEC	
CC(=O)Nc1ccc(CCN2C[C@@H]3c4cc(C#N)ccc4OC[C@H]3C2)cc1	1489042	ZDZWIQDJFWTDAM-NQIIRXRSSA-N	361.445	3.167	30	30	FGEC	in-vitro
COc1ccc(C2=C(O)C(=O)C(c3ccc(OC)cc3)=C(O)C2=O)cc1	137852257	DOTVVGIJKMIBHU-UHFFFAOYSA-N	352.342	3.094	30	30	FGEC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1ccccn1	4322562	AVLXVKBYTVYQSK-CNHKJKLMSA-N	355.232	3.363	30	30	FGEC	
O=C1[C@@H](C=NOCc2cccc(C(F)(F)F)c2)CCN1c1ncccn1	725274064	BLRUWPCGDIEQHR-CYBMUJFWSA-N	364.327	3.051	30	30	FGEC	
COC(=O)[C@@](O)(c1ccc(/N=C/c2ccccc2O)cc1)C(F)(F)F	3103530	GYBCVLBJXMOCJM-CTJICSLTSA-N	353.296	3.066	30	30	FGEC	
N/C(=N\OC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1CSCCS1	4324065	MGOHAVHOSZEZKW-SNVBAGLBSA-N	365.402	3.375	30	30	FGEC	
CNC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	2265351303	CQGUSUPQVIPBHR-IBGMPTKYSA-N	359.510	3.097	30	30	FGEC	
COc1ccc(Br)cc1/C=N/N1C(=O)c2ccccc2C1=O	1036705	MAZMAMBDUVNYLX-GIJQJNRQSA-N	359.179	3.088	30	30	FGEC	
NC(=S)N/N=C/c1ccc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1	1048300	QEQCKQAZPYBERI-NGYBGAFCSA-N	358.301	3.041	30	30	FGEC	
CC1(C)OB(c2ccc(C(=O)Nc3cccnc3Cl)cc2)OC1(C)C	196316076	BLCRLVXHFKWBOL-UHFFFAOYSA-N	358.634	3.287	30	30	FGEC	
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C	5141681	JPJWIAYMFHOJRY-YWZLYKJASA-N	369.509	3.126	30	30	FGEC	biogenic
COC(=O)[C@](O)(c1ccc(/N=C/c2ccccc2O)cc1)C(F)(F)F	3103532	GYBCVLBJXMOCJM-PPAWOMOGSA-N	353.296	3.066	30	30	FGEC	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C#Cc2ccccc2)s1	1030654	WTZAGYJNZXWXDR-SFHVURJKSA-N	366.442	3.339	30	30	FGEC	
C[C@H]1[C@H](c2ccccc2)O/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1C	3120434	ARQAYEHJJBQGSN-CQOLKGKISA-N	364.854	3.477	30	30	FGEC	
CC[C@H](C)C(=O)C/C(C)=C/C[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	223771619	AQCZPVPLUKWVEO-PGMIRAASSA-N	372.417	3.106	30	30	FGEC	
CCCS(=O)(=O)c1csc(C(=O)OC)c1N/N=C/c1cccs1	4348380	MWIRZRNCOIXION-OVCLIPMQSA-N	372.493	3.226	30	30	FGEC	
N#Cc1cn(Cc2ccc(Cl)cc2)c(=O)nc1Nc1ccccc1N	2152911	GTMPAGBITOKERP-UHFFFAOYSA-N	351.797	3.142	30	30	FGEC	
N#Cc1nc(O)n(-c2ccc(Cl)cc2)c(=N)c1N=Cc1ccc(F)cc1	254500631	DZUCQEFXNKLKIK-UHFFFAOYSA-N	367.771	3.472	30	30	FGEC	
N/C(=N\OC(=O)/C=C/c1csc([N+](=O)[O-])c1)c1ccc(Cl)cc1	4324003	MWJCSWDHPKLVCF-LZCJLJQNSA-N	351.771	3.187	30	30	FGEC	
C=CCn1c(SCC(=O)NC(C)C)nnc1-c1ccc2ncccc2c1	1040298	XPPCQEGRJWFHFB-UHFFFAOYSA-N	367.478	3.296	30	30	FGEC	
C#CCNC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1	473113706	KGQWVLLFIDTOIE-UHFFFAOYSA-N	357.207	3.064	30	30	FGEC	
CCOC(=O)C12CCC(OS(=O)(=O)c3ccc(C)cc3)(CC1)CC2	2145817	LKEONXLMCDMRSV-UHFFFAOYSA-N	352.452	3.356	30	30	FGEC	
CCCCCCCCCCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	95871088	GYGNUNLWTDHSHZ-UHFFFAOYSA-N	352.504	3.193	30	30	FGEC	
Cc1ccc(S(=O)(=O)NN=Cc2cccc(Br)c2)cc1	8557692	ZXUZXCODFXAQCM-UHFFFAOYSA-N	353.241	3.070	30	30	FGEC	
COCCCN1C(=O)CS/C1=N\N=C\c1ccc(Cl)c(Cl)c1	4697635	JBJNRURCRLHJID-HOECKACNSA-N	360.266	3.295	30	30	FGEC	
C[C@@H]1[C@H](c2ccccc2)O/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1C	4370865	ARQAYEHJJBQGSN-LGUZZLKPSA-N	364.854	3.477	30	30	FGEC	
N/C(=N\OC(=O)Nc1cccc(C(F)(F)F)c1)[C@@H]1CSCCS1	4324064	MGOHAVHOSZEZKW-JTQLQIEISA-N	365.402	3.375	30	30	FGEC	
NC(=S)N/N=C/c1c(Sc2ccc(Cl)cc2)nc2sccn12	3125894	VMYUWLTWELHWPY-FRKPEAEDSA-N	367.912	3.368	30	30	FGEC	
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@H](CO)NC(=O)[C@@H](C(C)C)N2C	34256183	JPJWIAYMFHOJRY-FOIQADDNSA-N	369.509	3.126	30	30	FGEC	biogenic
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2C	14638478	JPJWIAYMFHOJRY-MGPUTAFESA-N	369.509	3.126	30	30	FGEC	biogenic
C[C@@H](CC(=O)Oc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1	1034979	SLUROWOARWLGOQ-LBPRGKRZSA-N	363.822	3.370	30	30	FGEC	
CC(C)(C)OC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl	263616468	IWONLAVFIIPJSZ-UHFFFAOYSA-N	354.643	3.381	30	30	FGEC	
Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2	100242609	ZUCDYGYJQSHVOW-NMTRJOFYSA-N	356.278	3.462	30	30	FGEC	
N/C(=N\OC(=O)[C@@H]1CCc2ccccc2O1)c1ccc(C(F)(F)F)cc1	4324036	CGJAFDRPJGDCQC-HNNXBMFYSA-N	364.323	3.263	30	30	FGEC	
CC(C)=CC[C@H](O)[C@]1(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@H]1CC=C(C)C	114646658	LOONUJJGHHFUCE-KUDFPVQQSA-N	364.482	3.417	30	30	FGEC	
N#Cc1c(NCc2cccnc2)ccc([N+](=O)[O-])c1NCc1cccnc1	4306529	DJNFTTUACQLZJV-UHFFFAOYSA-N	360.377	3.481	30	30	FGEC	
N#C[C@@]1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	725240429	FPDZCXPHBLZNKY-NRFANRHFSA-N	362.385	3.236	30	30	FGEC	
CCOC(=O)c1c(C)n[nH]c1/N=C/c1ccc(OC)c(OC)c1Cl	1037155	GUOJPOVKMUEZEF-QGMBQPNBSA-N	351.790	3.316	30	30	FGEC	
CCNCC#CC(C)(C)OC(=O)[C@](O)(c1ccccc1)C1CCCCC1	5852922	BWTHWMSRTKTAFC-QFIPXVFZSA-N	357.494	3.389	30	30	FGEC	
O=C1CC(=S)SC(S)=C1[C@H]1C(=O)CC(=S)SC1=S	111896621	OMLAZTBGQFDFOE-SSDOTTSWSA-N	350.558	3.138	30	30	FGEC	
CCCCCCCCCCCCOC(=O)[C@H](CC(=O)O)S(=O)(=O)O	100093440	QAILABCGXUUVHT-AWEZNQCLSA-N	366.476	3.182	30	30	FGEC	
COC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C(OC)OC	1031797	MYSRFJWWIANNTE-UHFFFAOYSA-N	358.419	3.324	30	30	FGEC	
Cc1ccc(S(=O)(=O)OC[C@H]2CCCCN2C(=O)OC(C)(C)C)cc1	59687095	BBFOKIKJJJMPRC-OAHLLOKOSA-N	369.483	3.490	30	30	FGEC	
COc1ccc(OC)c(CCCOS(=O)(=O)c2ccc(C)cc2)c1	135883050	RFCULXOOMIOJCF-UHFFFAOYSA-N	350.436	3.350	30	30	FGEC	
Cc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1Cl	19834969	MCSHCUNGHYLRRN-UHFFFAOYSA-N	355.829	3.269	30	30	FGEC	
CCN(Cc1ccncc1)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	196316122	FETCIMGEIJVGDZ-UHFFFAOYSA-N	366.270	3.043	30	30	FGEC	
Cc1cc(S(=O)(=O)NN(C)c2cccc(Cl)c2C#N)cc(C)c1F	1048925	VSLVCIOVHZTIKH-UHFFFAOYSA-N	367.833	3.297	30	30	FGEC	
O=C(c1ccc(Cl)cc1)N1CCN(CC/N=C/c2ccccc2)CC1	3134131	JCTMMERDDCFJNT-CJLVFECKSA-N	355.869	3.217	30	30	FGEC	
CC(=O)/C(=C\Nc1nc(C)cc(C)n1)S(=O)(=O)c1ccc(Cl)cc1	100219169	WGPLNAFMEKUNMB-OQLLNIDSSA-N	365.842	3.063	30	30	FGEC	
CN(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccc(F)c1C#N	1048793	JSSIPGIZZOOEFQ-UHFFFAOYSA-N	374.224	3.334	30	30	FGEC	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccco1	1032643	WKUTYGPYHKFHEM-BUXKBTBVSA-N	353.374	3.407	30	30	FGEC	
N#Cc1cn(Cc2ccc(F)c(Cl)c2)c(=O)nc1Nc1ccccc1N	4300607	ZGNDTIRETPEBIT-UHFFFAOYSA-N	369.787	3.282	30	30	FGEC	
O=C1OC(=CNN=C(C[N+](=O)[O-])Nc2ccc(Cl)cc2)c2ccccc21	2265270119	ZMBRSGPDZYLZEE-UHFFFAOYSA-N	372.768	3.101	30	30	FGEC	
C[C@H]1[C@@H](c2ccccc2)O/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1C	4370885	ARQAYEHJJBQGSN-DBCOLCDMSA-N	364.854	3.477	30	30	FGEC	
Cc1ccc(S(=O)(=O)NN=Cc2coc3cc(C)cc(C)c3c2=O)cc1	254844336	FCFIOFHDERPMLN-UHFFFAOYSA-N	370.430	3.031	30	30	FGEC	
CN(C)C=NC(=O)[C@@H](c1ccccn1)c1ncc(C(F)(F)F)cc1Cl	725274127	ZGVSQFYIRSIIAT-ZDUSSCGKSA-N	370.762	3.397	30	30	FGEC	
O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(F)cc1	1040788	WWPDWTFPKBZFOD-UHFFFAOYSA-N	360.344	3.472	30	30	FGEC	
COc1ccc(Oc2ccc(/N=C/c3ncc([N+](=O)[O-])n3C)cn2)cc1	1023802	KALHCRXMOSDDQX-VCHYOVAHSA-N	353.338	3.275	30	30	FGEC	
CNC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	2265351305	CQGUSUPQVIPBHR-RYLMRCDQSA-N	359.510	3.097	30	30	FGEC	
CCOc1ccc(/C=N/NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2C=CC[C@@H]23)cc1	252427881	JELVGAHNVHSJON-WBVGLGGSSA-N	355.507	3.484	30	30	FGEC	
C=C[C@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1	135931579	ZJCGHOCHZHTMCI-SCLBCKFNSA-N	362.382	3.107	30	30	FGEC	
CON=C(C)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	254479912	OLABTGXLCHXHHW-VIFPVBQESA-N	350.728	3.333	30	30	FGEC	
N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1	1035310	ZLIDPBDHNPPPIS-UHFFFAOYSA-N	367.430	3.397	30	30	FGEC	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2Cl)cc1	1041727	LKLJJSYDQMBBIS-WOJGMQOQSA-N	351.859	3.027	30	30	FGEC	
CCCCCC/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CC[C@@H](O)C(=O)O)C[C@@H]21	223574534	JHLWYTORBVCOCO-VYOHCCLDSA-N	352.471	3.409	30	30	FGEC	
N#CCCN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21	1535545196	AAASXZAXZUSKMT-UHFFFAOYSA-N	350.374	3.236	30	30	FGEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)N(C)C	15924386	SCIKHSSCGNWPCW-UHFFFAOYSA-N	357.197	3.275	30	30	FGEC	
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@H](CO)NC(=O)[C@H](C(C)C)N2C	34256185	JPJWIAYMFHOJRY-QRWLVFNGSA-N	369.509	3.126	30	30	FGEC	biogenic
CCOC(=O)/C(=N\Nc1c(Cl)cccc1Cl)c1csc(N)n1	4300704	JTUGQVNGGDUOLN-ODLFYWEKSA-N	359.238	3.411	30	30	FGEC	
C=CCNC(=O)CSc1ncc2c(n1)-c1c(csc1SC)CC2	2154941	PPFCNGKDDBHCFS-UHFFFAOYSA-N	363.533	3.420	30	30	FGEC	
Cc1onc(-c2c(F)cccc2F)c1C(=O)ONC(=O)c1ccccc1	1042725	UAWBVXXHPFBFDU-UHFFFAOYSA-N	358.300	3.430	30	30	FGEC	
CC1(C)OB(c2cnn(Cc3cccc(C(F)(F)F)c3)c2)OC1(C)C	206641459	YWVHIUSVKQYGKB-UHFFFAOYSA-N	352.165	3.249	30	30	FGEC	
C#CCOC(=O)NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C	2151371	CMWMWRAQPFZMDS-UHFFFAOYSA-N	353.161	3.456	30	30	FGEC	
Cc1ccc(S(=O)(=O)OCC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1	888084686	AYPWVFWZKGMMCT-HNNXBMFYSA-N	369.483	3.347	30	30	FGEC	
N#Cc1nc(O)n(-c2cccc(C(F)(F)F)c2)c(=N)c1N=Cc1ccco1	254814775	MVCKQPVAXSGFIZ-UHFFFAOYSA-N	373.294	3.291	30	30	FGEC	
CCCCCCCCCCCCOC(=O)C[C@](O)(CC(=O)O)C(=O)O	100051562	WEKLUCWCJWZVGP-GOSISDBHSA-N	360.447	3.131	30	30	FGEC	
COc1cc(/C=C2\COC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O	4709879	FNGUUSNEVVYVES-BGPOSVGRSA-N	368.385	3.181	30	30	FGEC	
COc1ccc(C(=O)C(C=NN)=NNc2ccc(C(F)(F)F)cc2)cc1	254291159	JAFHVNXYUXQHEW-UHFFFAOYSA-N	364.327	3.309	30	30	FGEC	
N#Cc1cn(-c2ccccc2Cl)c(=O)n(Cc2ccc(Cl)cc2)c1=O	1039298	HOPOHDAUKQMEHR-UHFFFAOYSA-N	372.211	3.226	30	30	FGEC	
COC(=O)c1cnc(N/N=C/C=C/c2ccccc2)nc1C(F)(F)F	2157462	OXHZSYKNCGKEOE-HWVLTCDVSA-N	350.300	3.393	30	30	FGEC	
CCOC(=O)Cn1c(=O)c2ccsc2c2c(C#N)c(SC)sc21	2147973	WFRHEMCKMZPVPV-UHFFFAOYSA-N	364.473	3.434	30	30	FGEC	
COC(=O)c1ccccc1NC=Cc1nccc2c1cnc1c(C#N)cnn12	2265278823	XRCVWAIIPKUXJY-UHFFFAOYSA-N	370.372	3.019	30	30	FGEC	
CCCCCCCC[C@H](CCC)OC(=O)[C@@H](CC(=O)O)S(=O)(=O)O	100049850	YNFYEVOHGOCXPX-UONOGXRCSA-N	366.476	3.180	30	30	FGEC	
C=C(C)C(=O)OCC(CCC)(COC(=O)C(=C)C)COC(=O)C(=C)C	38642624	ZZYZXHWVEYEDLH-UHFFFAOYSA-N	352.427	3.131	30	30	FGEC	
CSc1nn(-c2ccccc2)cc1/C(N)=N/OC(=O)c1cccs1	4362492	YJJXKLBMHNCYQR-UHFFFAOYSA-N	358.448	3.133	30	30	FGEC	
O=C(Nc1ccc([N+](=O)[O-])cc1O)C(F)(F)C(F)(F)C(F)(F)F	38609623	QKCBNLQPCASALS-UHFFFAOYSA-N	350.146	3.072	30	30	FGEC	
COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)O[C@H](C(C)(C)O)C2	13461250	PUJSPQKGZNTZCR-YOCVDRLZSA-N	370.401	3.077	30	30	FGEC	biogenic,in-vitro
CSCC(CSC)OC(=O)NC(=O)c1sc(C#N)c(C)c1C	3171112	SPHFMZNHOOZVOI-UHFFFAOYSA-N	358.510	3.198	30	30	FGEC	
CCOC(=O)c1cnc(O/N=C/c2ccc(F)cc2)nc1C(F)(F)F	1027322	KPSBOIBSEOTWHK-QPSGOUHRSA-N	357.263	3.224	30	30	FGEC	
O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccc2c(c1)OCO2	1045427	CJHSOCYXEPXZJP-GHXNOFRVSA-N	372.174	3.396	30	30	FGEC	
O=C(NO)c1ccc2c(c1)CC[C@]1(CCCN(c3ccccc3)C1=O)C2	585164188	VSEFMWABIHWIHV-OAQYLSRUSA-N	350.418	3.108	30	30	FGEC	
CCOC(=O)Cc1cnc(N/N=C2\CCCc3cc(OC)ccc32)s1	4323935	MURBXCMEKDNHDL-CAPFRKAQSA-N	359.451	3.410	30	30	FGEC	
Cc1c(/C=N/OC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C	1038053	FFKBJRKLHKLUCN-CIAFOILYSA-N	369.808	3.329	30	30	FGEC	
CN(C)C=NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	725274083	NYOTXXPYBJTSNU-UHFFFAOYSA-N	362.783	3.087	30	30	FGEC	
Cc1ccc(S(=O)(=O)/N=C(\O)N(CCC#N)Cc2ccccc2)cc1	4325218	ZJEWJGKFNGCCMK-UHFFFAOYSA-N	357.435	3.014	30	30	FGEC	
Cc1c(/C=N/OC(=O)c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C	1038058	LDNRHFABPBZFAB-CIAFOILYSA-N	369.808	3.329	30	30	FGEC	
CN(CCOC(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cn1	20230181	NOQQXFXBPZACPM-UHFFFAOYSA-N	365.311	3.145	30	30	FGEC